============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TRP 8 1.040 -34.300 2.537 6.821 -99.200 -91.000 TRP6 8 1.020 -32.296 3.732 7.215 -99.200 -91.000 PHE 23 1.000 -21.157 14.521 -2.448 -99.200 -91.000 PHE 25 1.000 -20.319 9.382 -11.266 -99.200 -91.000 HIS 35 0.900 -8.475 23.225 -9.568 -99.200 -91.000 PHE 41 1.000 -14.416 14.275 -5.892 -99.200 -91.000 PHE 44 1.000 -17.151 6.063 2.999 -99.200 -91.000 HIS 70 0.900 -27.090 13.942 -5.662 -99.200 -91.000 PHE 86 1.000 -22.414 8.319 5.485 -99.200 -91.000 PHE 106 1.000 -7.752 15.032 13.292 -99.200 -91.000 PHE 108 1.000 -7.988 20.431 13.338 -99.200 -91.000 HIS 110 0.900 -12.294 31.077 18.454 -99.200 -91.000 PHE 113 1.000 -18.179 29.167 18.312 -99.200 -91.000 PHE 119 1.000 -20.887 17.717 16.308 -99.200 -91.000 PHE 120 1.000 -14.783 15.833 21.794 -99.200 -91.000 TYR 126 0.840 -23.686 6.711 15.647 -99.200 -91.000 PHE 127 1.000 -21.383 10.683 10.985 -99.200 -91.000 PHE 136 1.000 -9.522 27.704 14.196 -99.200 -91.000 HIS 148 0.900 0.801 16.852 17.104 -99.200 -91.000 TYR 149 0.840 -4.188 17.632 17.467 -99.200 -91.000 PHE 162 1.000 -5.639 22.932 7.966 -99.200 -91.000 TYR 176 0.840 -6.815 12.148 7.923 -99.200 -91.000 PHE 179 1.000 -6.519 2.083 -2.609 -99.200 -91.000 TRP 183 1.040 -2.462 -3.091 -9.765 -99.200 -91.000 TRP6 183 1.020 -4.331 -1.694 -10.123 -99.200 -91.000 PHE 187 1.000 -0.698 -3.426 -14.368 -99.200 -91.000 PHE 191 1.000 7.649 -8.765 -20.155 -99.200 -91.000 PHE 197 1.000 -0.571 10.092 -20.668 -99.200 -91.000 HIS 198 0.900 0.128 10.532 -28.206 -99.200 -91.000 TYR 202 0.840 -2.357 20.317 -32.270 -99.200 -91.000 TYR 211 0.840 2.619 -6.945 -21.420 -99.200 -91.000 PHE 216 1.000 -6.084 -7.483 -17.066 -99.200 -91.000 PHE 220 1.000 -15.965 1.634 -28.378 -99.200 -91.000 PHE 224 1.000 -22.247 9.231 -23.434 -99.200 -91.000 HIS 227 0.900 -12.012 0.846 -26.200 -99.200 -91.000 TYR 233 0.840 -6.782 -1.176 -6.589 -99.200 -91.000 HIS 250 0.900 -9.213 14.777 -21.104 -99.200 -91.000 TYR 256 0.840 -23.392 13.926 -22.340 -99.200 -91.000 TRP 265 1.040 -20.148 2.906 -19.557 -99.200 -91.000 TRP6 265 1.020 -18.989 4.645 -18.451 -99.200 -91.000 PHE 277 1.000 1.302 -2.504 -23.803 -99.200 -91.000 PHE 278 1.000 -3.882 2.186 -15.372 -99.200 -91.000 PHE 281 1.000 -2.580 6.961 -11.555 -99.200 -91.000 TYR 287 0.840 -9.549 19.110 -5.562 -99.200 -91.000 HIS 290 0.900 -15.225 27.496 1.799 -99.200 -91.000 PHE 302 1.000 -20.165 25.206 3.734 -99.200 -91.000 PHE 305 1.000 -28.259 35.516 7.720 -99.200 -91.000 TYR 349 0.840 -5.096 -12.963 -43.018 -99.200 -91.000 PHE 361 1.000 -5.626 7.243 -16.686 -99.200 -91.000 HIS 362 0.900 -12.634 11.606 -16.741 -99.200 -91.000 PHE 363 1.000 -8.146 7.584 -10.523 -99.200 -91.000 TYR 366 0.840 -18.017 2.557 -8.436 -99.200 -91.000 PHE 375 1.000 -9.295 6.766 -2.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f1sA1 ALA 39 HA 0.01 -0.09 0.16 -0.75 4.34 3.67 3f1sA1 ALA 39 HB3 0.04 -0.03 -0.03 -0.04 1.41 1.34 3f1sA1 SER 40 H 0.01 -0.01 0.08 -0.55 8.46 7.99 3f1sA1 SER 40 HA 0.01 0.25 0.61 -0.75 4.49 4.60 3f1sA1 SER 40 HB2 0.01 -0.05 0.20 -0.04 3.95 4.06 3f1sA1 SER 40 HB3 0.00 0.12 0.11 -0.04 3.93 4.12 3f1sA1 GLU 41 H 0.01 0.17 0.18 -0.55 8.60 8.42 3f1sA1 GLU 41 HA 0.02 0.19 0.46 -0.75 4.29 4.21 3f1sA1 GLU 41 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 3f1sA1 GLU 41 HB3 0.02 -0.06 0.17 -0.04 1.99 2.07 3f1sA1 GLU 41 HG2 0.02 -0.01 -0.16 -0.04 2.34 2.16 3f1sA1 GLU 41 HG3 0.02 0.04 0.05 -0.04 2.34 2.40 3f1sA1 GLU 42 H 0.02 0.11 0.04 -0.55 8.60 8.23 3f1sA1 GLU 42 HA 0.05 0.15 0.50 -0.75 4.29 4.24 3f1sA1 GLU 42 HB2 0.05 0.07 0.05 -0.04 2.09 2.21 3f1sA1 GLU 42 HB3 0.03 0.06 0.10 -0.04 1.99 2.14 3f1sA1 GLU 42 HG2 0.01 -0.13 -0.01 -0.04 2.34 2.17 3f1sA1 GLU 42 HG3 0.00 0.08 -0.02 -0.04 2.34 2.36 3f1sA1 GLU 43 H 0.04 0.00 -0.44 -0.55 8.60 7.66 3f1sA1 GLU 43 HA 0.09 0.09 0.52 -0.75 4.29 4.24 3f1sA1 GLU 43 HB2 0.02 -0.06 0.06 -0.04 2.09 2.08 3f1sA1 GLU 43 HB3 0.03 0.10 -0.04 -0.04 1.99 2.04 3f1sA1 GLU 43 HG2 -0.09 0.00 0.03 -0.04 2.34 2.24 3f1sA1 GLU 43 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.21 3f1sA1 LYS 44 H 0.06 0.53 -0.15 -0.55 8.42 8.31 3f1sA1 LYS 44 HA 0.09 0.05 0.50 -0.75 4.32 4.21 3f1sA1 LYS 44 HB2 0.04 0.09 0.13 -0.04 1.87 2.10 3f1sA1 LYS 44 HB3 0.04 -0.02 -0.02 -0.04 1.79 1.74 3f1sA1 LYS 44 HG2 0.04 -0.02 0.00 -0.04 1.46 1.44 3f1sA1 LYS 44 HG3 0.04 0.04 -0.07 -0.04 1.46 1.42 3f1sA1 LYS 44 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.55 3f1sA1 LYS 44 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 3f1sA1 LYS 44 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 3f1sA1 LYS 44 HE3 0.02 0.27 -0.05 -0.04 2.99 3.19 3f1sA1 ALA 45 H 0.07 0.39 -0.24 -0.55 8.40 8.08 3f1sA1 ALA 45 HA 0.04 0.04 0.44 -0.75 4.34 4.10 3f1sA1 ALA 45 HB3 0.06 0.05 0.10 -0.04 1.41 1.58 3f1sA1 TRP 46 H 0.26 0.37 -0.25 -0.55 7.97 7.81 3f1sA1 TRP 46 HA -0.01 0.02 0.36 -0.75 4.62 4.25 3f1sA1 TRP 46 HB2 -0.01 0.04 0.16 -0.04 3.23 3.38 3f1sA1 TRP 46 HB3 -0.01 0.09 0.17 -0.04 3.23 3.45 3f1sA1 TRP 46 HD1 -0.01 0.01 0.02 -0.04 7.22 7.20 3f1sA1 TRP 46 HE1 -0.01 0.06 -0.16 -0.04 10.20 10.05 3f1sA1 TRP 46 HE3 -0.01 0.07 -0.24 -0.04 7.59 7.37 3f1sA1 TRP 46 HZ2 -0.01 -0.02 -0.30 -0.04 7.44 7.07 3f1sA1 TRP 46 HZ3 -0.02 0.18 -0.20 -0.04 7.13 7.06 3f1sA1 TRP 46 HH2 -0.01 0.04 -0.20 -0.04 7.19 6.98 3f1sA1 LEU 47 H 0.29 0.44 -0.20 -0.55 8.37 8.35 3f1sA1 LEU 47 HA 0.02 0.02 0.34 -0.75 4.35 3.98 3f1sA1 LEU 47 HB2 0.10 0.10 0.20 -0.04 1.64 2.01 3f1sA1 LEU 47 HB3 0.07 0.00 -0.02 -0.04 1.64 1.64 3f1sA1 LEU 47 HG 0.35 0.08 0.07 -0.04 1.64 2.10 3f1sA1 LEU 47 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 3f1sA1 LEU 47 HD23 0.32 -0.02 -0.04 -0.04 0.89 1.11 3f1sA1 MET 48 H -0.01 0.47 -0.02 -0.55 8.47 8.36 3f1sA1 MET 48 HA -0.08 0.03 0.42 -0.75 4.52 4.15 3f1sA1 MET 48 HB2 -0.04 -0.02 0.06 -0.04 2.15 2.10 3f1sA1 MET 48 HB3 -0.02 -0.00 0.11 -0.04 2.03 2.07 3f1sA1 MET 48 HG2 -0.01 0.18 0.18 -0.04 2.63 2.93 3f1sA1 MET 48 HG3 -0.03 -0.01 -0.05 -0.04 2.56 2.42 3f1sA1 MET 48 HE3 0.01 -0.00 -0.06 -0.04 2.10 2.01 3f1sA1 ALA 49 H -0.11 0.53 -0.19 -0.55 8.40 8.08 3f1sA1 ALA 49 HA -0.12 0.00 0.52 -0.75 4.34 4.00 3f1sA1 ALA 49 HB3 -0.15 0.01 0.10 -0.04 1.41 1.33 3f1sA1 SER 50 H -0.46 0.55 -0.27 -0.55 8.46 7.73 3f1sA1 SER 50 HA -0.39 0.00 0.51 -0.75 4.49 3.86 3f1sA1 SER 50 HB2 -0.96 0.14 0.10 -0.04 3.95 3.19 3f1sA1 SER 50 HB3 -0.74 -0.11 0.11 -0.04 3.93 3.15 3f1sA1 ARG 51 H -0.20 0.39 -0.45 -0.55 8.46 7.65 3f1sA1 ARG 51 HA -0.16 0.04 0.44 -0.75 4.34 3.91 3f1sA1 ARG 51 HB2 -0.10 0.19 0.19 -0.04 1.90 2.13 3f1sA1 ARG 51 HB3 -0.09 -0.05 -0.01 -0.04 1.80 1.61 3f1sA1 ARG 51 HG2 -0.10 -0.05 0.02 -0.04 1.67 1.51 3f1sA1 ARG 51 HG3 -0.12 0.18 0.05 -0.04 1.67 1.74 3f1sA1 ARG 51 HD2 -0.05 -0.04 -0.03 -0.04 3.22 3.06 3f1sA1 ARG 51 HD3 -0.07 0.06 0.09 -0.04 3.22 3.26 3f1sA1 GLN 52 H -0.11 0.26 -0.02 -0.55 8.47 8.06 3f1sA1 GLN 52 HA -0.06 0.20 0.51 -0.75 4.36 4.25 3f1sA1 GLN 52 HB2 -0.08 0.07 0.16 -0.04 2.15 2.26 3f1sA1 GLN 52 HB3 -0.06 -0.02 -0.05 -0.04 2.02 1.85 3f1sA1 GLN 52 HG2 -0.05 -0.03 0.03 -0.04 2.40 2.32 3f1sA1 GLN 52 HG3 -0.05 0.09 0.09 -0.04 2.39 2.48 3f1sA1 GLN 52 HE21 -0.04 -0.01 0.04 -0.04 6.97 6.92 3f1sA1 GLN 52 HE22 -0.04 0.01 0.02 -0.04 7.69 7.65 3f1sA1 GLN 53 H -0.12 0.19 -0.28 -0.55 8.47 7.72 3f1sA1 GLN 53 HA -0.05 0.01 0.35 -0.75 4.36 3.92 3f1sA1 GLN 53 HB2 -0.10 0.02 0.08 -0.04 2.15 2.11 3f1sA1 GLN 53 HB3 -0.14 0.11 0.06 -0.04 2.02 2.01 3f1sA1 GLN 53 HG2 -0.03 0.01 -0.12 -0.04 2.40 2.22 3f1sA1 GLN 53 HG3 -0.03 -0.04 0.03 -0.04 2.39 2.31 3f1sA1 GLN 53 HE21 0.01 0.09 -0.31 -0.04 6.97 6.72 3f1sA1 GLN 53 HE22 0.01 -0.03 -0.13 -0.04 7.69 7.50 3f1sA1 LEU 54 H -0.13 0.55 -0.18 -0.55 8.37 8.06 3f1sA1 LEU 54 HA -0.05 0.02 0.42 -0.75 4.35 3.97 3f1sA1 LEU 54 HB2 -0.18 0.06 0.13 -0.04 1.64 1.61 3f1sA1 LEU 54 HB3 -0.15 0.12 0.15 -0.04 1.64 1.71 3f1sA1 LEU 54 HG -0.16 -0.04 -0.20 -0.04 1.64 1.19 3f1sA1 LEU 54 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.77 3f1sA1 LEU 54 HD23 -0.61 -0.01 -0.09 -0.04 0.89 0.14 3f1sA1 ALA 55 H -0.06 0.54 -0.19 -0.55 8.40 8.15 3f1sA1 ALA 55 HA 0.02 -0.08 0.36 -0.75 4.34 3.88 3f1sA1 ALA 55 HB3 -0.01 0.03 -0.11 -0.04 1.41 1.28 3f1sA1 LYS 56 H -0.01 0.67 0.00 -0.55 8.42 8.53 3f1sA1 LYS 56 HA 0.04 -0.02 0.41 -0.75 4.32 3.99 3f1sA1 LYS 56 HB2 0.00 0.11 0.17 -0.04 1.87 2.11 3f1sA1 LYS 56 HB3 0.03 -0.10 0.02 -0.04 1.79 1.70 3f1sA1 LYS 56 HG2 0.00 -0.07 0.04 -0.04 1.46 1.39 3f1sA1 LYS 56 HG3 -0.01 0.20 0.08 -0.04 1.46 1.68 3f1sA1 LYS 56 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 3f1sA1 LYS 56 HD3 -0.00 -0.07 -0.02 -0.04 1.68 1.54 3f1sA1 LYS 56 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.84 3f1sA1 LYS 56 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3f1sA1 GLU 57 H 0.02 0.59 -0.14 -0.55 8.60 8.53 3f1sA1 GLU 57 HA 0.08 -0.05 0.45 -0.75 4.29 4.01 3f1sA1 GLU 57 HB2 0.05 0.06 0.13 -0.04 2.09 2.29 3f1sA1 GLU 57 HB3 0.13 0.12 0.11 -0.04 1.99 2.31 3f1sA1 GLU 57 HG2 0.03 0.14 0.15 -0.04 2.34 2.62 3f1sA1 GLU 57 HG3 0.05 -0.04 0.08 -0.04 2.34 2.39 3f1sA1 THR 58 H 0.04 0.55 -0.12 -0.55 8.28 8.21 3f1sA1 THR 58 HA 0.15 0.11 0.48 -0.75 4.39 4.38 3f1sA1 THR 58 HB 0.09 0.04 0.13 -0.04 4.32 4.54 3f1sA1 THR 58 HG23 0.22 -0.04 -0.10 -0.04 1.22 1.25 3f1sA1 SER 59 H 0.00 0.54 -0.18 -0.55 8.46 8.27 3f1sA1 SER 59 HA -0.31 0.03 0.68 -0.75 4.49 4.13 3f1sA1 SER 59 HB2 -0.22 -0.07 0.08 -0.04 3.95 3.70 3f1sA1 SER 59 HB3 0.04 0.05 0.14 -0.04 3.93 4.11 3f1sA1 ASN 60 H -0.04 0.50 -0.02 -0.55 8.53 8.43 3f1sA1 ASN 60 HA 0.14 -0.01 0.63 -0.75 4.76 4.77 3f1sA1 ASN 60 HB2 -0.02 0.18 0.23 -0.04 2.88 3.23 3f1sA1 ASN 60 HB3 -0.01 0.03 0.04 -0.04 2.79 2.81 3f1sA1 ASN 60 HD21 0.09 -0.15 0.07 -0.04 7.03 6.99 3f1sA1 ASN 60 HD22 0.11 0.11 0.03 -0.04 7.74 7.94 3f1sA1 PHE 61 H -0.19 0.68 -0.05 -0.55 8.34 8.23 3f1sA1 PHE 61 HA -0.45 0.08 0.53 -0.75 4.62 4.02 3f1sA1 PHE 61 HB2 -0.13 0.10 -0.01 -0.04 3.15 3.06 3f1sA1 PHE 61 HB3 -0.13 0.03 0.22 -0.04 3.06 3.14 3f1sA1 PHE 61 HD2 0.04 0.15 0.08 -0.04 7.28 7.51 3f1sA1 PHE 61 HE2 0.05 0.01 -0.01 -0.04 7.38 7.39 3f1sA1 PHE 61 HZ 0.03 -0.08 -0.12 -0.04 7.32 7.11 3f1sA1 GLY 62 H -0.20 0.47 -0.28 -0.55 8.43 7.88 3f1sA1 GLY 62 HA2 -0.35 -0.04 0.39 -0.51 4.01 3.50 3f1sA1 GLY 62 HA3 -0.36 0.06 0.32 -0.51 4.01 3.52 3f1sA1 PHE 63 H -0.34 0.53 -0.11 -0.55 8.34 7.86 3f1sA1 PHE 63 HA -0.03 -0.01 0.44 -0.75 4.62 4.27 3f1sA1 PHE 63 HB2 -0.05 0.04 0.13 -0.04 3.15 3.23 3f1sA1 PHE 63 HB3 -0.05 0.12 0.07 -0.04 3.06 3.16 3f1sA1 PHE 63 HD2 -0.04 -0.06 -0.12 -0.04 7.28 7.02 3f1sA1 PHE 63 HE2 0.01 -0.07 -0.26 -0.04 7.38 7.02 3f1sA1 PHE 63 HZ 0.10 -0.03 -0.13 -0.04 7.32 7.22 3f1sA1 SER 64 H -0.03 0.47 -0.27 -0.55 8.46 8.09 3f1sA1 SER 64 HA 0.03 0.05 0.54 -0.75 4.49 4.36 3f1sA1 SER 64 HB2 0.12 0.01 0.14 -0.04 3.95 4.18 3f1sA1 SER 64 HB3 0.03 0.15 0.21 -0.04 3.93 4.27 3f1sA1 LEU 65 H -0.25 0.53 -0.13 -0.55 8.37 7.97 3f1sA1 LEU 65 HA -0.20 0.03 0.44 -0.75 4.35 3.86 3f1sA1 LEU 65 HB2 -0.60 0.10 0.07 -0.04 1.64 1.16 3f1sA1 LEU 65 HB3 -0.41 0.09 0.08 -0.04 1.64 1.36 3f1sA1 LEU 65 HG -0.92 -0.03 -0.17 -0.04 1.64 0.48 3f1sA1 LEU 65 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.59 3f1sA1 LEU 65 HD23 -0.30 -0.01 -0.09 -0.04 0.89 0.45 3f1sA1 LEU 66 H 0.02 0.60 -0.15 -0.55 8.37 8.29 3f1sA1 LEU 66 HA -0.01 -0.03 0.44 -0.75 4.35 4.00 3f1sA1 LEU 66 HB2 0.27 0.00 0.06 -0.04 1.64 1.93 3f1sA1 LEU 66 HB3 0.14 0.19 0.16 -0.04 1.64 2.09 3f1sA1 LEU 66 HG 0.09 0.02 -0.25 -0.04 1.64 1.46 3f1sA1 LEU 66 HD13 0.17 -0.02 -0.08 -0.04 0.93 0.96 3f1sA1 LEU 66 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.92 3f1sA1 ARG 67 H -0.00 0.50 -0.26 -0.55 8.46 8.15 3f1sA1 ARG 67 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 3f1sA1 ARG 67 HB2 -0.02 0.17 0.13 -0.04 1.90 2.14 3f1sA1 ARG 67 HB3 -0.03 -0.07 0.01 -0.04 1.80 1.67 3f1sA1 ARG 67 HG2 -0.03 -0.13 -0.14 -0.04 1.67 1.33 3f1sA1 ARG 67 HG3 0.00 0.19 0.08 -0.04 1.67 1.90 3f1sA1 ARG 67 HD2 -0.05 -0.09 -0.00 -0.04 3.22 3.04 3f1sA1 ARG 67 HD3 -0.07 0.05 0.02 -0.04 3.22 3.18 3f1sA1 LYS 68 H -0.09 0.30 -0.39 -0.55 8.42 7.69 3f1sA1 LYS 68 HA -0.06 0.06 0.59 -0.75 4.32 4.15 3f1sA1 LYS 68 HB2 -0.15 0.07 0.14 -0.04 1.87 1.89 3f1sA1 LYS 68 HB3 -0.09 -0.09 0.04 -0.04 1.79 1.61 3f1sA1 LYS 68 HG2 -0.06 0.33 0.08 -0.04 1.46 1.76 3f1sA1 LYS 68 HG3 -0.06 -0.00 -0.03 -0.04 1.46 1.33 3f1sA1 LYS 68 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 3f1sA1 LYS 68 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 3f1sA1 LYS 68 HE2 0.00 0.02 -0.17 -0.04 2.99 2.80 3f1sA1 LYS 68 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 3f1sA1 ILE 69 H -0.19 0.64 0.02 -0.55 8.25 8.16 3f1sA1 ILE 69 HA -0.13 -0.04 0.41 -0.75 4.18 3.67 3f1sA1 ILE 69 HB -0.23 0.14 0.15 -0.04 1.89 1.91 3f1sA1 ILE 69 HG12 -0.58 -0.09 0.00 -0.04 1.49 0.79 3f1sA1 ILE 69 HG13 -0.47 0.11 0.05 -0.04 1.21 0.87 3f1sA1 ILE 69 HG23 -0.20 -0.01 -0.13 -0.04 0.93 0.55 3f1sA1 ILE 69 HD13 -1.12 -0.03 -0.13 -0.04 0.88 -0.43 3f1sA1 SER 70 H -0.04 0.57 -0.22 -0.55 8.46 8.23 3f1sA1 SER 70 HA 0.05 0.23 0.43 -0.75 4.49 4.44 3f1sA1 SER 70 HB2 0.00 0.06 0.04 -0.04 3.95 4.02 3f1sA1 SER 70 HB3 0.02 -0.06 0.00 -0.04 3.93 3.85 3f1sA1 MET 71 H -0.04 0.36 -0.45 -0.55 8.47 7.79 3f1sA1 MET 71 HA -0.03 0.02 0.49 -0.75 4.52 4.24 3f1sA1 MET 71 HB2 -0.06 0.23 0.15 -0.04 2.15 2.42 3f1sA1 MET 71 HB3 -0.05 -0.10 0.03 -0.04 2.03 1.87 3f1sA1 MET 71 HG2 -0.04 0.19 0.10 -0.04 2.63 2.85 3f1sA1 MET 71 HG3 -0.04 -0.06 0.07 -0.04 2.56 2.49 3f1sA1 MET 71 HE3 -0.03 -0.01 -0.00 -0.04 2.10 2.02 3f1sA1 ARG 72 H -0.10 0.40 -0.25 -0.55 8.46 7.96 3f1sA1 ARG 72 HA -0.16 0.13 0.88 -0.75 4.34 4.44 3f1sA1 ARG 72 HB2 -0.48 0.06 0.06 -0.04 1.90 1.50 3f1sA1 ARG 72 HB3 -0.37 -0.09 0.12 -0.04 1.80 1.42 3f1sA1 ARG 72 HG2 -0.12 -0.00 -0.13 -0.04 1.67 1.38 3f1sA1 ARG 72 HG3 -0.12 0.13 -0.02 -0.04 1.67 1.62 3f1sA1 ARG 72 HD2 -0.11 -0.05 0.01 -0.04 3.22 3.03 3f1sA1 ARG 72 HD3 -0.09 -0.03 -0.03 -0.04 3.22 3.03 3f1sA1 HIS 73 H -0.01 0.36 -0.04 -0.55 8.41 8.18 3f1sA1 HIS 73 HA 0.04 0.05 0.97 -0.75 4.63 4.94 3f1sA1 HIS 73 HB2 0.06 0.08 -0.01 -0.04 3.26 3.35 3f1sA1 HIS 73 HB3 0.09 -0.06 -0.07 -0.04 3.20 3.12 3f1sA1 HIS 73 HD2 0.11 0.02 -0.00 -0.04 6.97 7.05 3f1sA1 HIS 73 HE1 0.05 -0.05 0.03 -0.04 7.75 7.74 3f1sA1 ASP 74 H 0.12 0.08 0.15 -0.55 8.40 8.19 3f1sA1 ASP 74 HA 0.08 0.22 0.79 -0.75 4.63 4.96 3f1sA1 ASP 74 HB2 0.07 -0.05 0.09 -0.04 2.71 2.78 3f1sA1 ASP 74 HB3 0.07 -0.02 0.01 -0.04 2.70 2.72 3f1sA1 GLY 75 H 0.11 -0.02 -0.03 -0.55 8.43 7.95 3f1sA1 GLY 75 HA2 0.05 0.08 0.29 -0.51 4.01 3.92 3f1sA1 GLY 75 HA3 0.05 -0.04 0.36 -0.51 4.01 3.87 3f1sA1 ASN 76 H -0.00 0.02 0.16 -0.55 8.53 8.16 3f1sA1 ASN 76 HA -0.05 0.16 0.57 -0.75 4.76 4.69 3f1sA1 ASN 76 HB2 -0.01 -0.07 0.13 -0.04 2.88 2.88 3f1sA1 ASN 76 HB3 -0.00 0.09 0.07 -0.04 2.79 2.91 3f1sA1 ASN 76 HD21 -0.08 0.69 0.27 -0.04 7.03 7.86 3f1sA1 ASN 76 HD22 -0.03 -0.18 -0.03 -0.04 7.74 7.46 3f1sA1 MET 77 H 0.03 0.51 0.35 -0.55 8.47 8.81 3f1sA1 MET 77 HA 0.19 0.06 0.78 -0.75 4.52 4.80 3f1sA1 MET 77 HB2 0.09 0.23 -0.46 -0.04 2.15 1.97 3f1sA1 MET 77 HB3 0.07 -0.09 0.02 -0.04 2.03 1.99 3f1sA1 MET 77 HG2 0.20 -0.02 -0.04 -0.04 2.63 2.73 3f1sA1 MET 77 HG3 0.09 0.05 -0.16 -0.04 2.56 2.50 3f1sA1 MET 77 HE3 0.11 -0.04 -0.24 -0.04 2.10 1.89 3f1sA1 VAL 78 H 0.33 0.28 0.16 -0.55 8.24 8.47 3f1sA1 VAL 78 HA 0.12 0.26 0.57 -0.75 4.13 4.33 3f1sA1 VAL 78 HB 0.28 0.05 -0.02 -0.04 2.12 2.39 3f1sA1 VAL 78 HG13 0.23 -0.02 -0.14 -0.04 0.97 1.01 3f1sA1 VAL 78 HG23 0.32 -0.01 -0.14 -0.04 0.95 1.09 3f1sA1 PHE 79 H -0.03 0.61 0.32 -0.55 8.34 8.68 3f1sA1 PHE 79 HA 0.20 0.11 0.30 -0.75 4.62 4.48 3f1sA1 PHE 79 HB2 0.08 -0.08 0.10 -0.04 3.15 3.21 3f1sA1 PHE 79 HB3 0.11 0.10 -0.08 -0.04 3.06 3.15 3f1sA1 PHE 79 HD2 -0.06 -0.03 -0.28 -0.04 7.28 6.87 3f1sA1 PHE 79 HE2 -0.19 -0.00 -0.14 -0.04 7.38 7.00 3f1sA1 PHE 79 HZ -0.23 0.26 -0.00 -0.04 7.32 7.30 3f1sA1 SER 80 H 0.25 0.18 0.05 -0.55 8.46 8.40 3f1sA1 SER 80 HA -0.31 0.29 0.90 -0.75 4.49 4.62 3f1sA1 SER 80 HB2 -0.29 0.12 0.01 -0.04 3.95 3.74 3f1sA1 SER 80 HB3 -0.02 -0.07 0.13 -0.04 3.93 3.94 3f1sA1 PRO 81 HA 0.25 0.05 0.50 -0.51 4.44 4.73 3f1sA1 PRO 81 HB2 -0.03 0.13 0.07 -0.04 2.28 2.40 3f1sA1 PRO 81 HB3 -0.00 0.13 0.13 -0.04 2.02 2.23 3f1sA1 PRO 81 HG2 -0.37 0.03 -0.03 -0.04 2.03 1.62 3f1sA1 PRO 81 HG3 -0.39 0.03 0.01 -0.04 2.03 1.64 3f1sA1 PRO 81 HD2 -0.33 0.15 -0.18 -0.04 3.68 3.28 3f1sA1 PRO 81 HD3 -0.82 0.17 -0.14 -0.04 3.65 2.82 3f1sA1 PHE 82 H 0.10 0.41 -0.03 -0.55 8.34 8.26 3f1sA1 PHE 82 HA 0.10 0.06 0.43 -0.75 4.62 4.46 3f1sA1 PHE 82 HB2 -0.04 0.03 -0.08 -0.04 3.15 3.03 3f1sA1 PHE 82 HB3 -0.11 0.00 0.07 -0.04 3.06 2.98 3f1sA1 PHE 82 HD2 0.02 -0.00 -0.09 -0.04 7.28 7.16 3f1sA1 PHE 82 HE2 0.08 0.04 -0.09 -0.04 7.38 7.37 3f1sA1 PHE 82 HZ 0.11 0.04 -0.09 -0.04 7.32 7.34 3f1sA1 GLY 83 H 0.02 0.14 -0.17 -0.55 8.43 7.88 3f1sA1 GLY 83 HA2 -0.30 0.08 0.31 -0.51 4.01 3.58 3f1sA1 GLY 83 HA3 -0.08 0.08 0.23 -0.51 4.01 3.74 3f1sA1 MET 84 H 0.08 0.46 -0.30 -0.55 8.47 8.17 3f1sA1 MET 84 HA 0.03 0.02 0.47 -0.75 4.52 4.28 3f1sA1 MET 84 HB2 0.41 0.13 0.13 -0.04 2.15 2.78 3f1sA1 MET 84 HB3 0.34 -0.03 -0.07 -0.04 2.03 2.23 3f1sA1 MET 84 HG2 0.22 0.07 0.02 -0.04 2.63 2.90 3f1sA1 MET 84 HG3 0.20 -0.01 -0.05 -0.04 2.56 2.65 3f1sA1 MET 84 HE3 0.12 -0.01 -0.08 -0.04 2.10 2.09 3f1sA1 SER 85 H 0.04 0.58 -0.06 -0.55 8.46 8.48 3f1sA1 SER 85 HA -0.32 -0.00 0.43 -0.75 4.49 3.85 3f1sA1 SER 85 HB2 -0.10 0.08 0.16 -0.04 3.95 4.06 3f1sA1 SER 85 HB3 0.10 0.04 0.16 -0.04 3.93 4.19 3f1sA1 LEU 86 H -0.40 0.77 -0.04 -0.55 8.37 8.15 3f1sA1 LEU 86 HA -1.22 -0.01 0.40 -0.75 4.35 2.76 3f1sA1 LEU 86 HB2 -0.79 -0.00 0.04 -0.04 1.64 0.84 3f1sA1 LEU 86 HB3 -0.47 0.07 0.09 -0.04 1.64 1.28 3f1sA1 LEU 86 HG -0.10 -0.05 -0.02 -0.04 1.64 1.44 3f1sA1 LEU 86 HD13 -0.21 0.00 -0.07 -0.04 0.93 0.61 3f1sA1 LEU 86 HD23 -0.15 0.07 -0.31 -0.04 0.89 0.46 3f1sA1 ALA 87 H -0.28 0.53 -0.23 -0.55 8.40 7.87 3f1sA1 ALA 87 HA -0.28 0.04 0.35 -0.75 4.34 3.69 3f1sA1 ALA 87 HB3 -0.11 0.01 0.05 -0.04 1.41 1.31 3f1sA1 MET 88 H -0.23 0.68 -0.11 -0.55 8.47 8.26 3f1sA1 MET 88 HA -0.15 -0.02 0.42 -0.75 4.52 4.02 3f1sA1 MET 88 HB2 -0.19 0.14 0.10 -0.04 2.15 2.16 3f1sA1 MET 88 HB3 -0.13 -0.07 -0.03 -0.04 2.03 1.76 3f1sA1 MET 88 HG2 -0.02 0.12 0.02 -0.04 2.63 2.70 3f1sA1 MET 88 HG3 0.02 -0.01 -0.06 -0.04 2.56 2.46 3f1sA1 MET 88 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 3f1sA1 THR 89 H -0.45 0.75 -0.14 -0.55 8.28 7.90 3f1sA1 THR 89 HA -0.25 -0.04 0.39 -0.75 4.39 3.74 3f1sA1 THR 89 HB -0.80 0.14 0.06 -0.04 4.32 3.68 3f1sA1 THR 89 HG23 0.08 -0.03 -0.12 -0.04 1.22 1.10 3f1sA1 GLY 90 H -0.88 0.44 -0.44 -0.55 8.43 7.00 3f1sA1 GLY 90 HA2 -1.56 -0.01 0.41 -0.51 4.01 2.34 3f1sA1 GLY 90 HA3 -0.87 0.12 0.25 -0.51 4.01 3.00 3f1sA1 LEU 91 H -0.28 0.38 -0.31 -0.55 8.37 7.63 3f1sA1 LEU 91 HA 0.08 0.02 0.44 -0.75 4.35 4.13 3f1sA1 LEU 91 HB2 -0.13 0.25 0.10 -0.04 1.64 1.82 3f1sA1 LEU 91 HB3 -0.08 -0.10 -0.01 -0.04 1.64 1.41 3f1sA1 LEU 91 HG -0.08 0.13 -0.00 -0.04 1.64 1.65 3f1sA1 LEU 91 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 3f1sA1 LEU 91 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 3f1sA1 MET 92 H -0.17 0.41 -0.38 -0.55 8.47 7.78 3f1sA1 MET 92 HA -0.04 -0.04 0.43 -0.75 4.52 4.11 3f1sA1 MET 92 HB2 -0.09 0.30 0.09 -0.04 2.15 2.41 3f1sA1 MET 92 HB3 -0.03 -0.04 -0.02 -0.04 2.03 1.89 3f1sA1 MET 92 HG2 -0.06 -0.05 0.05 -0.04 2.63 2.53 3f1sA1 MET 92 HG3 -0.10 0.05 0.02 -0.04 2.56 2.48 3f1sA1 MET 92 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 3f1sA1 LEU 93 H -0.07 0.39 -0.39 -0.55 8.37 7.76 3f1sA1 LEU 93 HA 0.01 0.01 0.34 -0.75 4.35 3.95 3f1sA1 LEU 93 HB2 -0.29 0.15 0.07 -0.04 1.64 1.53 3f1sA1 LEU 93 HB3 -0.09 -0.10 -0.05 -0.04 1.64 1.36 3f1sA1 LEU 93 HG -0.04 0.06 0.04 -0.04 1.64 1.66 3f1sA1 LEU 93 HD13 -0.22 0.02 -0.07 -0.04 0.93 0.62 3f1sA1 LEU 93 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.74 3f1sA1 GLY 94 H 0.29 0.33 -0.36 -0.55 8.43 8.14 3f1sA1 GLY 94 HA2 0.14 0.08 0.52 -0.51 4.01 4.23 3f1sA1 GLY 94 HA3 0.02 -0.04 0.23 -0.51 4.01 3.71 3f1sA1 ALA 95 H 0.03 0.24 -0.14 -0.55 8.40 7.98 3f1sA1 ALA 95 HA -0.03 0.25 0.73 -0.75 4.34 4.53 3f1sA1 ALA 95 HB3 -0.05 -0.04 -0.08 -0.04 1.41 1.21 3f1sA1 THR 96 H -0.02 0.41 0.36 -0.55 8.28 8.48 3f1sA1 THR 96 HA -0.01 0.21 0.75 -0.75 4.39 4.59 3f1sA1 THR 96 HB -0.00 -0.04 0.14 -0.04 4.32 4.37 3f1sA1 THR 96 HG23 0.00 0.04 -0.20 -0.04 1.22 1.02 3f1sA1 GLY 97 H -0.01 0.18 0.17 -0.55 8.43 8.21 3f1sA1 GLY 97 HA2 -0.01 0.10 0.37 -0.51 4.01 3.96 3f1sA1 GLY 97 HA3 -0.01 0.13 0.49 -0.51 4.01 4.11 3f1sA1 PRO 98 HA -0.02 0.04 0.45 -0.51 4.44 4.40 3f1sA1 PRO 98 HB2 -0.02 0.03 0.04 -0.04 2.28 2.30 3f1sA1 PRO 98 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 3f1sA1 PRO 98 HG2 -0.02 0.10 0.11 -0.04 2.03 2.17 3f1sA1 PRO 98 HG3 -0.02 0.07 0.10 -0.04 2.03 2.15 3f1sA1 PRO 98 HD2 -0.01 0.17 0.27 -0.04 3.68 4.07 3f1sA1 PRO 98 HD3 -0.01 0.12 0.23 -0.04 3.65 3.95 3f1sA1 THR 99 H -0.02 0.24 -0.16 -0.55 8.28 7.80 3f1sA1 THR 99 HA -0.06 -0.09 0.41 -0.75 4.39 3.90 3f1sA1 THR 99 HB -0.04 0.26 0.15 -0.04 4.32 4.65 3f1sA1 THR 99 HG23 -0.09 0.00 -0.16 -0.04 1.22 0.93 3f1sA1 GLU 100 H -0.03 0.31 -0.53 -0.55 8.60 7.80 3f1sA1 GLU 100 HA -0.05 0.09 0.44 -0.75 4.29 4.01 3f1sA1 GLU 100 HB2 -0.02 -0.01 -0.47 -0.04 2.09 1.54 3f1sA1 GLU 100 HB3 -0.02 0.03 -0.07 -0.04 1.99 1.88 3f1sA1 GLU 100 HG2 -0.02 -0.08 -0.20 -0.04 2.34 1.99 3f1sA1 GLU 100 HG3 -0.03 0.03 0.03 -0.04 2.34 2.32 3f1sA1 THR 101 H -0.02 0.46 -0.03 -0.55 8.28 8.14 3f1sA1 THR 101 HA -0.01 0.06 0.27 -0.75 4.39 3.95 3f1sA1 THR 101 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 3f1sA1 THR 101 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 3f1sA1 GLN 102 H -0.03 0.62 -0.16 -0.55 8.47 8.36 3f1sA1 GLN 102 HA -0.01 0.07 0.49 -0.75 4.36 4.15 3f1sA1 GLN 102 HB2 -0.03 0.01 0.14 -0.04 2.15 2.22 3f1sA1 GLN 102 HB3 -0.01 0.15 0.17 -0.04 2.02 2.29 3f1sA1 GLN 102 HG2 -0.00 0.08 0.12 -0.04 2.40 2.56 3f1sA1 GLN 102 HG3 -0.02 0.00 0.12 -0.04 2.39 2.46 3f1sA1 GLN 102 HE21 0.00 -0.06 0.02 -0.04 6.97 6.89 3f1sA1 GLN 102 HE22 -0.01 0.06 0.03 -0.04 7.69 7.73 3f1sA1 ILE 103 H -0.05 0.32 -0.28 -0.55 8.25 7.69 3f1sA1 ILE 103 HA -0.04 0.02 0.37 -0.75 4.18 3.78 3f1sA1 ILE 103 HB -0.07 0.22 0.13 -0.04 1.89 2.14 3f1sA1 ILE 103 HG12 -0.11 -0.05 -0.02 -0.04 1.49 1.26 3f1sA1 ILE 103 HG13 -0.11 0.02 0.07 -0.04 1.21 1.15 3f1sA1 ILE 103 HG23 -0.10 0.01 -0.25 -0.04 0.93 0.55 3f1sA1 ILE 103 HD13 -0.12 -0.00 -0.07 -0.04 0.88 0.64 3f1sA1 LYS 104 H -0.03 0.37 -0.22 -0.55 8.42 7.98 3f1sA1 LYS 104 HA -0.01 0.04 0.26 -0.75 4.32 3.86 3f1sA1 LYS 104 HB2 -0.01 0.05 0.03 -0.04 1.87 1.90 3f1sA1 LYS 104 HB3 -0.00 0.08 0.02 -0.04 1.79 1.85 3f1sA1 LYS 104 HG2 0.03 -0.11 -0.38 -0.04 1.46 0.96 3f1sA1 LYS 104 HG3 0.03 0.00 -0.08 -0.04 1.46 1.37 3f1sA1 LYS 104 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.55 3f1sA1 LYS 104 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 3f1sA1 LYS 104 HE2 0.06 -0.06 -0.04 -0.04 2.99 2.91 3f1sA1 LYS 104 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.94 3f1sA1 ARG 105 H -0.01 0.54 -0.13 -0.55 8.46 8.30 3f1sA1 ARG 105 HA -0.01 -0.10 0.57 -0.75 4.34 4.04 3f1sA1 ARG 105 HB2 -0.01 0.10 0.16 -0.04 1.90 2.11 3f1sA1 ARG 105 HB3 -0.03 0.02 -0.01 -0.04 1.80 1.74 3f1sA1 ARG 105 HG2 -0.01 -0.10 0.02 -0.04 1.67 1.54 3f1sA1 ARG 105 HG3 -0.01 0.11 0.03 -0.04 1.67 1.75 3f1sA1 ARG 105 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3f1sA1 ARG 105 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.16 3f1sA1 GLY 106 H 0.00 0.64 -0.16 -0.55 8.43 8.36 3f1sA1 GLY 106 HA2 0.07 0.16 0.38 -0.51 4.01 4.11 3f1sA1 GLY 106 HA3 0.06 0.01 0.27 -0.51 4.01 3.84 3f1sA1 LEU 107 H -0.03 0.38 -0.34 -0.55 8.37 7.84 3f1sA1 LEU 107 HA -0.41 0.11 0.63 -0.75 4.35 3.92 3f1sA1 LEU 107 HB2 -0.09 0.01 0.02 -0.04 1.64 1.54 3f1sA1 LEU 107 HB3 -0.29 -0.06 0.11 -0.04 1.64 1.36 3f1sA1 LEU 107 HG -0.18 0.17 -0.02 -0.04 1.64 1.57 3f1sA1 LEU 107 HD13 -0.18 -0.03 -0.11 -0.04 0.93 0.56 3f1sA1 LEU 107 HD23 -0.77 -0.01 -0.09 -0.04 0.89 -0.02 3f1sA1 HIS 108 H 0.11 0.47 -0.52 -0.55 8.41 7.93 3f1sA1 HIS 108 HA 0.04 0.07 0.32 -0.75 4.63 4.31 3f1sA1 HIS 108 HB2 0.09 0.26 0.10 -0.04 3.26 3.68 3f1sA1 HIS 108 HB3 0.06 -0.14 0.26 -0.04 3.20 3.34 3f1sA1 HIS 108 HD2 0.20 0.20 -0.26 -0.04 6.97 7.06 3f1sA1 HIS 108 HE1 0.08 -0.03 -0.07 -0.04 7.75 7.69 3f1sA1 LEU 109 H 0.05 0.58 -0.02 -0.55 8.37 8.44 3f1sA1 LEU 109 HA 0.07 0.15 0.61 -0.75 4.35 4.43 3f1sA1 LEU 109 HB2 0.05 0.07 0.02 -0.04 1.64 1.74 3f1sA1 LEU 109 HB3 0.08 -0.05 0.10 -0.04 1.64 1.73 3f1sA1 LEU 109 HG 0.04 0.08 -0.28 -0.04 1.64 1.44 3f1sA1 LEU 109 HD13 0.17 -0.02 -0.05 -0.04 0.93 0.99 3f1sA1 LEU 109 HD23 0.06 0.00 -0.13 -0.04 0.89 0.78 3f1sA1 GLN 110 H 0.03 0.14 -0.19 -0.55 8.47 7.91 3f1sA1 GLN 110 HA 0.04 0.11 0.18 -0.75 4.36 3.93 3f1sA1 GLN 110 HB2 0.01 0.00 0.00 -0.04 2.15 2.13 3f1sA1 GLN 110 HB3 0.01 -0.02 -0.07 -0.04 2.02 1.89 3f1sA1 GLN 110 HG2 0.01 0.04 -0.30 -0.04 2.40 2.11 3f1sA1 GLN 110 HG3 -0.00 -0.01 -0.08 -0.04 2.39 2.26 3f1sA1 GLN 110 HE21 -0.04 0.05 -0.02 -0.04 6.97 6.91 3f1sA1 GLN 110 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 3f1sA1 ALA 111 H 0.04 0.10 -0.37 -0.55 8.40 7.62 3f1sA1 ALA 111 HA 0.04 0.08 0.39 -0.75 4.34 4.10 3f1sA1 ALA 111 HB3 0.03 -0.00 0.00 -0.04 1.41 1.40 3f1sA1 LEU 112 H 0.08 0.30 -0.32 -0.55 8.37 7.89 3f1sA1 LEU 112 HA 0.17 -0.01 0.53 -0.75 4.35 4.29 3f1sA1 LEU 112 HB2 0.17 0.16 0.14 -0.04 1.64 2.06 3f1sA1 LEU 112 HB3 0.37 -0.06 -0.05 -0.04 1.64 1.85 3f1sA1 LEU 112 HG 0.04 -0.04 -0.03 -0.04 1.64 1.57 3f1sA1 LEU 112 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 3f1sA1 LEU 112 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 3f1sA1 LYS 113 H 0.32 0.14 0.08 -0.55 8.42 8.41 3f1sA1 LYS 113 HA 0.08 0.23 0.81 -0.75 4.32 4.68 3f1sA1 LYS 113 HB2 0.11 -0.06 0.16 -0.04 1.87 2.04 3f1sA1 LYS 113 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 3f1sA1 LYS 113 HG2 0.09 0.16 -0.36 -0.04 1.46 1.30 3f1sA1 LYS 113 HG3 0.05 -0.07 -0.05 -0.04 1.46 1.35 3f1sA1 LYS 113 HD2 0.02 -0.08 -0.05 -0.04 1.69 1.54 3f1sA1 LYS 113 HD3 0.05 0.16 -0.15 -0.04 1.68 1.69 3f1sA1 LYS 113 HE2 0.04 0.22 -0.06 -0.04 2.99 3.15 3f1sA1 LYS 113 HE3 0.03 -0.09 -0.05 -0.04 2.99 2.83 3f1sA1 PRO 114 HA -1.28 0.04 0.55 -0.51 4.44 3.24 3f1sA1 PRO 114 HB2 -0.69 0.11 -0.06 -0.04 2.28 1.60 3f1sA1 PRO 114 HB3 -1.49 0.00 -0.06 -0.04 2.02 0.43 3f1sA1 PRO 114 HG2 -0.20 -0.00 -0.12 -0.04 2.03 1.66 3f1sA1 PRO 114 HG3 -0.12 0.02 -0.01 -0.04 2.03 1.88 3f1sA1 PRO 114 HD2 -0.04 0.12 0.12 -0.04 3.68 3.84 3f1sA1 PRO 114 HD3 0.11 0.28 -0.22 -0.04 3.65 3.78 3f1sA1 THR 115 H -0.63 0.08 0.13 -0.55 8.28 7.31 3f1sA1 THR 115 HA -0.18 0.12 0.37 -0.75 4.39 3.95 3f1sA1 THR 115 HB -0.21 -0.09 0.05 -0.04 4.32 4.03 3f1sA1 THR 115 HG23 -0.09 0.00 -0.03 -0.04 1.22 1.06 3f1sA1 LYS 116 H -0.31 0.04 -0.09 -0.55 8.42 7.50 3f1sA1 LYS 116 HA -0.12 0.30 0.82 -0.75 4.32 4.56 3f1sA1 LYS 116 HB2 -0.14 -0.07 0.05 -0.04 1.87 1.66 3f1sA1 LYS 116 HB3 -0.10 -0.05 0.01 -0.04 1.79 1.62 3f1sA1 LYS 116 HG2 -0.07 0.11 0.01 -0.04 1.46 1.47 3f1sA1 LYS 116 HG3 -0.10 -0.06 -0.21 -0.04 1.46 1.04 3f1sA1 LYS 116 HD2 -0.06 -0.04 -0.03 -0.04 1.69 1.52 3f1sA1 LYS 116 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 3f1sA1 LYS 116 HE2 -0.04 0.05 -0.02 -0.04 2.99 2.94 3f1sA1 LYS 116 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.82 3f1sA1 PRO 117 HA -0.10 0.14 0.42 -0.51 4.44 4.40 3f1sA1 PRO 117 HB2 -0.06 0.01 0.02 -0.04 2.28 2.20 3f1sA1 PRO 117 HB3 -0.05 0.09 0.07 -0.04 2.02 2.09 3f1sA1 PRO 117 HG2 -0.05 0.04 0.08 -0.04 2.03 2.06 3f1sA1 PRO 117 HG3 -0.05 0.09 0.06 -0.04 2.03 2.09 3f1sA1 PRO 117 HD2 -0.07 0.06 0.21 -0.04 3.68 3.83 3f1sA1 PRO 117 HD3 -0.08 0.27 0.11 -0.04 3.65 3.90 3f1sA1 GLY 118 H -0.10 0.09 -0.30 -0.55 8.43 7.58 3f1sA1 GLY 118 HA2 -0.19 0.13 0.32 -0.51 4.01 3.76 3f1sA1 GLY 118 HA3 -0.13 0.04 0.24 -0.51 4.01 3.65 3f1sA1 LEU 119 H -0.17 0.47 -0.50 -0.55 8.37 7.62 3f1sA1 LEU 119 HA -0.00 0.07 0.55 -0.75 4.35 4.22 3f1sA1 LEU 119 HB2 -0.58 0.13 0.05 -0.04 1.64 1.20 3f1sA1 LEU 119 HB3 -0.21 0.01 0.02 -0.04 1.64 1.42 3f1sA1 LEU 119 HG -0.20 -0.04 -0.01 -0.04 1.64 1.35 3f1sA1 LEU 119 HD13 -0.44 -0.04 0.06 -0.04 0.93 0.47 3f1sA1 LEU 119 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.82 3f1sA1 LEU 120 H -0.02 0.37 -0.12 -0.55 8.37 8.06 3f1sA1 LEU 120 HA 0.30 0.06 0.52 -0.75 4.35 4.48 3f1sA1 LEU 120 HB2 0.14 0.02 0.09 -0.04 1.64 1.84 3f1sA1 LEU 120 HB3 0.11 0.10 0.08 -0.04 1.64 1.89 3f1sA1 LEU 120 HG 0.23 -0.02 0.02 -0.04 1.64 1.82 3f1sA1 LEU 120 HD13 0.13 0.02 -0.02 -0.04 0.93 1.01 3f1sA1 LEU 120 HD23 0.37 -0.02 -0.19 -0.04 0.89 1.01 3f1sA1 PRO 121 HA 0.03 0.09 0.50 -0.51 4.44 4.55 3f1sA1 PRO 121 HB2 -1.11 0.08 -0.03 -0.04 2.28 1.18 3f1sA1 PRO 121 HB3 -0.74 0.04 -0.00 -0.04 2.02 1.28 3f1sA1 PRO 121 HG2 -0.28 0.00 0.00 -0.04 2.03 1.71 3f1sA1 PRO 121 HG3 0.11 0.08 -0.03 -0.04 2.03 2.15 3f1sA1 PRO 121 HD2 -0.12 -0.03 -0.05 -0.04 3.68 3.43 3f1sA1 PRO 121 HD3 0.04 0.16 0.06 -0.04 3.65 3.86 3f1sA1 SER 122 H -0.05 0.31 -0.37 -0.55 8.46 7.80 3f1sA1 SER 122 HA 0.27 0.07 0.49 -0.75 4.49 4.57 3f1sA1 SER 122 HB2 0.15 -0.03 0.05 -0.04 3.95 4.08 3f1sA1 SER 122 HB3 0.23 0.05 0.09 -0.04 3.93 4.26 3f1sA1 LEU 123 H 0.14 0.45 -0.22 -0.55 8.37 8.19 3f1sA1 LEU 123 HA 0.03 -0.01 0.51 -0.75 4.35 4.12 3f1sA1 LEU 123 HB2 0.09 0.20 0.24 -0.04 1.64 2.14 3f1sA1 LEU 123 HB3 -0.19 -0.02 -0.06 -0.04 1.64 1.33 3f1sA1 LEU 123 HG 0.07 -0.03 0.05 -0.04 1.64 1.69 3f1sA1 LEU 123 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.70 3f1sA1 LEU 123 HD23 -0.17 0.00 -0.06 -0.04 0.89 0.62 3f1sA1 PHE 124 H 0.18 0.37 -0.20 -0.55 8.34 8.14 3f1sA1 PHE 124 HA 0.13 -0.03 0.41 -0.75 4.62 4.37 3f1sA1 PHE 124 HB2 -0.00 0.10 0.11 -0.04 3.15 3.32 3f1sA1 PHE 124 HB3 0.07 0.04 -0.04 -0.04 3.06 3.10 3f1sA1 PHE 124 HD2 0.12 0.04 -0.03 -0.04 7.28 7.37 3f1sA1 PHE 124 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 3f1sA1 PHE 124 HZ -0.03 -0.01 -0.15 -0.04 7.32 7.10 3f1sA1 LYS 125 H 0.10 0.40 -0.14 -0.55 8.42 8.22 3f1sA1 LYS 125 HA 0.02 0.21 0.52 -0.75 4.32 4.32 3f1sA1 LYS 125 HB2 0.05 0.03 0.22 -0.04 1.87 2.13 3f1sA1 LYS 125 HB3 0.07 -0.03 0.20 -0.04 1.79 1.98 3f1sA1 LYS 125 HG2 -0.05 -0.10 -0.15 -0.04 1.46 1.13 3f1sA1 LYS 125 HG3 -0.09 0.12 0.14 -0.04 1.46 1.59 3f1sA1 LYS 125 HD2 -0.47 0.04 -0.06 -0.04 1.69 1.15 3f1sA1 LYS 125 HD3 -0.19 -0.10 -0.01 -0.04 1.68 1.33 3f1sA1 LYS 125 HE2 -0.24 -0.10 -0.03 -0.04 2.99 2.58 3f1sA1 LYS 125 HE3 -0.11 -0.07 -0.02 -0.04 2.99 2.75 3f1sA1 GLY 126 H 0.05 0.55 -0.12 -0.55 8.43 8.36 3f1sA1 GLY 126 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 3f1sA1 GLY 126 HA3 0.02 0.05 0.32 -0.51 4.01 3.88 3f1sA1 LEU 127 H 0.05 0.44 -0.17 -0.55 8.37 8.14 3f1sA1 LEU 127 HA -0.03 -0.01 0.34 -0.75 4.35 3.90 3f1sA1 LEU 127 HB2 -0.04 0.01 0.08 -0.04 1.64 1.65 3f1sA1 LEU 127 HB3 0.12 0.13 0.11 -0.04 1.64 1.96 3f1sA1 LEU 127 HG -0.29 0.03 -0.27 -0.04 1.64 1.07 3f1sA1 LEU 127 HD13 -0.16 -0.03 0.03 -0.04 0.93 0.72 3f1sA1 LEU 127 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 3f1sA1 ARG 128 H 0.18 0.59 -0.10 -0.55 8.46 8.58 3f1sA1 ARG 128 HA 0.15 -0.01 0.47 -0.75 4.34 4.19 3f1sA1 ARG 128 HB2 0.21 -0.03 0.02 -0.04 1.90 2.06 3f1sA1 ARG 128 HB3 0.42 0.00 0.08 -0.04 1.80 2.26 3f1sA1 ARG 128 HG2 0.12 0.20 0.17 -0.04 1.67 2.12 3f1sA1 ARG 128 HG3 0.07 -0.02 -0.22 -0.04 1.67 1.46 3f1sA1 ARG 128 HD2 0.05 -0.04 -0.18 -0.04 3.22 3.00 3f1sA1 ARG 128 HD3 0.09 -0.04 -0.09 -0.04 3.22 3.13 3f1sA1 GLU 129 H 0.05 0.47 -0.21 -0.55 8.60 8.36 3f1sA1 GLU 129 HA 0.02 0.06 0.57 -0.75 4.29 4.19 3f1sA1 GLU 129 HB2 0.01 0.15 0.17 -0.04 2.09 2.38 3f1sA1 GLU 129 HB3 -0.00 -0.09 0.03 -0.04 1.99 1.89 3f1sA1 GLU 129 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.29 3f1sA1 GLU 129 HG3 0.00 0.16 0.10 -0.04 2.34 2.55 3f1sA1 THR 130 H 0.00 0.40 -0.18 -0.55 8.28 7.95 3f1sA1 THR 130 HA -0.01 0.02 0.48 -0.75 4.39 4.13 3f1sA1 THR 130 HB -0.02 -0.08 0.04 -0.04 4.32 4.22 3f1sA1 THR 130 HG23 -0.01 0.10 0.06 -0.04 1.22 1.32 3f1sA1 LEU 131 H -0.03 0.39 -0.15 -0.55 8.37 8.03 3f1sA1 LEU 131 HA -0.04 -0.00 0.50 -0.75 4.35 4.06 3f1sA1 LEU 131 HB2 -0.02 0.16 0.13 -0.04 1.64 1.87 3f1sA1 LEU 131 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.53 3f1sA1 LEU 131 HG -0.18 0.08 0.07 -0.04 1.64 1.58 3f1sA1 LEU 131 HD13 -0.43 -0.03 -0.07 -0.04 0.93 0.37 3f1sA1 LEU 131 HD23 -0.15 -0.03 0.00 -0.04 0.89 0.67 3f1sA1 SER 132 H 0.02 0.34 -0.30 -0.55 8.46 7.96 3f1sA1 SER 132 HA 0.03 0.09 0.46 -0.75 4.49 4.32 3f1sA1 SER 132 HB2 0.02 0.06 0.20 -0.04 3.95 4.18 3f1sA1 SER 132 HB3 0.02 -0.05 0.04 -0.04 3.93 3.90 3f1sA1 ARG 133 H 0.01 0.62 -0.01 -0.55 8.46 8.52 3f1sA1 ARG 133 HA 0.01 -0.01 0.29 -0.75 4.34 3.88 3f1sA1 ARG 133 HB2 0.00 0.07 0.14 -0.04 1.90 2.08 3f1sA1 ARG 133 HB3 0.00 -0.12 0.06 -0.04 1.80 1.71 3f1sA1 ARG 133 HG2 0.00 -0.05 0.06 -0.04 1.67 1.65 3f1sA1 ARG 133 HG3 0.00 0.21 0.08 -0.04 1.67 1.93 3f1sA1 ARG 133 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3f1sA1 ARG 133 HD3 0.00 -0.06 0.02 -0.04 3.22 3.14 3f1sA1 ASN 134 H 0.01 0.33 -0.59 -0.55 8.53 7.74 3f1sA1 ASN 134 HA 0.01 -0.10 0.62 -0.75 4.76 4.54 3f1sA1 ASN 134 HB2 0.01 0.29 0.24 -0.04 2.88 3.39 3f1sA1 ASN 134 HB3 0.02 -0.28 0.17 -0.04 2.79 2.65 3f1sA1 ASN 134 HD21 -0.00 -0.12 0.00 -0.04 7.03 6.86 3f1sA1 ASN 134 HD22 0.00 0.08 0.11 -0.04 7.74 7.89 3f1sA1 LEU 135 H 0.01 0.32 0.32 -0.55 8.37 8.48 3f1sA1 LEU 135 HA 0.02 0.19 0.52 -0.75 4.35 4.32 3f1sA1 LEU 135 HB2 0.01 0.06 0.16 -0.04 1.64 1.83 3f1sA1 LEU 135 HB3 0.01 -0.12 0.17 -0.04 1.64 1.66 3f1sA1 LEU 135 HG 0.01 -0.04 0.02 -0.04 1.64 1.58 3f1sA1 LEU 135 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 3f1sA1 LEU 135 HD23 0.01 0.02 0.05 -0.04 0.89 0.92 3f1sA1 GLU 136 H 0.02 -0.01 -0.12 -0.55 8.60 7.94 3f1sA1 GLU 136 HA 0.01 0.05 0.31 -0.75 4.29 3.91 3f1sA1 GLU 136 HB2 0.03 -0.05 0.02 -0.04 2.09 2.05 3f1sA1 GLU 136 HB3 0.03 -0.06 -0.13 -0.04 1.99 1.79 3f1sA1 GLU 136 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 3f1sA1 GLU 136 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 3f1sA1 LEU 137 H 0.03 0.07 -0.37 -0.55 8.37 7.55 3f1sA1 LEU 137 HA 0.08 -0.01 0.60 -0.75 4.35 4.26 3f1sA1 LEU 137 HB2 0.04 -0.10 0.17 -0.04 1.64 1.70 3f1sA1 LEU 137 HB3 0.05 0.24 0.18 -0.04 1.64 2.06 3f1sA1 LEU 137 HG 0.16 -0.05 -0.09 -0.04 1.64 1.61 3f1sA1 LEU 137 HD13 0.02 0.04 -0.05 -0.04 0.93 0.91 3f1sA1 LEU 137 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 3f1sA1 GLY 138 H 0.05 0.05 0.11 -0.55 8.43 8.09 3f1sA1 GLY 138 HA2 0.01 0.19 0.52 -0.51 4.01 4.23 3f1sA1 GLY 138 HA3 -0.10 0.11 0.44 -0.51 4.01 3.95 3f1sA1 LEU 139 H 0.12 0.56 -0.13 -0.55 8.37 8.37 3f1sA1 LEU 139 HA 0.32 0.20 0.88 -0.75 4.35 5.00 3f1sA1 LEU 139 HB2 0.17 -0.12 -0.14 -0.04 1.64 1.51 3f1sA1 LEU 139 HB3 0.10 0.15 0.00 -0.04 1.64 1.85 3f1sA1 LEU 139 HG 0.11 -0.00 -0.33 -0.04 1.64 1.38 3f1sA1 LEU 139 HD13 0.21 0.02 -0.09 -0.04 0.93 1.03 3f1sA1 LEU 139 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.69 3f1sA1 THR 140 H 0.20 0.72 0.40 -0.55 8.28 9.05 3f1sA1 THR 140 HA 0.12 0.19 0.83 -0.75 4.39 4.77 3f1sA1 THR 140 HB 0.17 -0.10 0.19 -0.04 4.32 4.53 3f1sA1 THR 140 HG23 0.21 -0.00 -0.10 -0.04 1.22 1.28 3f1sA1 GLN 141 H 0.09 0.32 0.17 -0.55 8.47 8.51 3f1sA1 GLN 141 HA -0.02 0.23 0.93 -0.75 4.36 4.75 3f1sA1 GLN 141 HB2 -0.04 0.00 0.09 -0.04 2.15 2.16 3f1sA1 GLN 141 HB3 0.05 -0.02 -0.10 -0.04 2.02 1.91 3f1sA1 GLN 141 HG2 0.06 0.00 -0.11 -0.04 2.40 2.31 3f1sA1 GLN 141 HG3 0.02 0.05 -0.06 -0.04 2.39 2.37 3f1sA1 GLN 141 HE21 0.25 -0.09 -0.01 -0.04 6.97 7.08 3f1sA1 GLN 141 HE22 0.09 0.07 -0.05 -0.04 7.69 7.77 3f1sA1 GLY 142 H -0.71 0.59 0.41 -0.55 8.43 8.17 3f1sA1 GLY 142 HA2 -0.27 0.15 0.46 -0.51 4.01 3.83 3f1sA1 GLY 142 HA3 -0.39 0.05 0.46 -0.51 4.01 3.62 3f1sA1 SER 143 H -0.33 0.44 0.33 -0.55 8.46 8.36 3f1sA1 SER 143 HA -0.08 0.18 0.97 -0.75 4.49 4.80 3f1sA1 SER 143 HB2 -0.10 0.01 0.13 -0.04 3.95 3.94 3f1sA1 SER 143 HB3 -0.16 -0.03 0.06 -0.04 3.93 3.76 3f1sA1 PHE 144 H 0.16 0.55 0.44 -0.55 8.34 8.93 3f1sA1 PHE 144 HA -0.22 0.22 0.96 -0.75 4.62 4.83 3f1sA1 PHE 144 HB2 -0.14 -0.08 0.08 -0.04 3.15 2.97 3f1sA1 PHE 144 HB3 -1.17 0.00 -0.02 -0.04 3.06 1.83 3f1sA1 PHE 144 HD2 -0.05 0.02 -0.12 -0.04 7.28 7.08 3f1sA1 PHE 144 HE2 0.07 0.00 -0.12 -0.04 7.38 7.29 3f1sA1 PHE 144 HZ 0.15 0.03 -0.08 -0.04 7.32 7.39 3f1sA1 ALA 145 H -0.19 0.78 0.18 -0.55 8.40 8.62 3f1sA1 ALA 145 HA -0.01 0.18 0.89 -0.75 4.34 4.65 3f1sA1 ALA 145 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.31 3f1sA1 PHE 146 H 0.16 0.73 0.21 -0.55 8.34 8.89 3f1sA1 PHE 146 HA 0.09 0.34 0.86 -0.75 4.62 5.15 3f1sA1 PHE 146 HB2 0.24 -0.07 0.19 -0.04 3.15 3.47 3f1sA1 PHE 146 HB3 0.19 -0.02 -0.04 -0.04 3.06 3.15 3f1sA1 PHE 146 HD2 0.08 0.08 -0.07 -0.04 7.28 7.33 3f1sA1 PHE 146 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.23 3f1sA1 PHE 146 HZ -0.47 0.04 -0.01 -0.04 7.32 6.84 3f1sA1 ILE 147 H 0.18 0.55 0.22 -0.55 8.25 8.65 3f1sA1 ILE 147 HA 0.25 0.16 0.83 -0.75 4.18 4.68 3f1sA1 ILE 147 HB 0.12 -0.02 -0.02 -0.04 1.89 1.93 3f1sA1 ILE 147 HG12 0.01 -0.02 -0.26 -0.04 1.49 1.18 3f1sA1 ILE 147 HG13 0.06 0.08 -0.40 -0.04 1.21 0.92 3f1sA1 ILE 147 HG23 0.08 0.05 -0.08 -0.04 0.93 0.93 3f1sA1 ILE 147 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 3f1sA1 HIS 148 H 0.51 0.66 0.34 -0.55 8.41 9.38 3f1sA1 HIS 148 HA 0.08 0.20 0.57 -0.75 4.63 4.73 3f1sA1 HIS 148 HB2 0.52 0.18 0.29 -0.04 3.26 4.21 3f1sA1 HIS 148 HB3 0.58 -0.06 0.21 -0.04 3.20 3.88 3f1sA1 HIS 148 HD2 0.26 -0.26 0.18 -0.04 6.97 7.11 3f1sA1 HIS 148 HE1 -0.01 0.04 0.04 -0.04 7.75 7.78 3f1sA1 LYS 149 H -0.53 0.22 0.29 -0.55 8.42 7.85 3f1sA1 LYS 149 HA -0.06 0.15 0.25 -0.75 4.32 3.91 3f1sA1 LYS 149 HB2 -0.30 -0.08 0.05 -0.04 1.87 1.50 3f1sA1 LYS 149 HB3 -0.14 0.03 -0.01 -0.04 1.79 1.63 3f1sA1 LYS 149 HG2 -0.08 0.03 -0.13 -0.04 1.46 1.25 3f1sA1 LYS 149 HG3 -0.15 -0.12 -0.45 -0.04 1.46 0.69 3f1sA1 LYS 149 HD2 -0.08 -0.04 -0.08 -0.04 1.69 1.45 3f1sA1 LYS 149 HD3 -0.06 0.04 -0.04 -0.04 1.68 1.58 3f1sA1 LYS 149 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.88 3f1sA1 LYS 149 HE3 -0.02 0.05 -0.15 -0.04 2.99 2.83 3f1sA1 ASP 150 H -0.44 0.02 -0.31 -0.55 8.40 7.12 3f1sA1 ASP 150 HA -0.16 0.04 0.49 -0.75 4.63 4.24 3f1sA1 ASP 150 HB2 -0.39 0.01 -0.02 -0.04 2.71 2.27 3f1sA1 ASP 150 HB3 -0.40 0.04 -0.07 -0.04 2.70 2.23 3f1sA1 PHE 151 H 0.09 0.42 -0.25 -0.55 8.34 8.05 3f1sA1 PHE 151 HA 0.02 -0.01 0.33 -0.75 4.62 4.20 3f1sA1 PHE 151 HB2 0.04 0.09 0.02 -0.04 3.15 3.26 3f1sA1 PHE 151 HB3 0.00 -0.00 -0.19 -0.04 3.06 2.83 3f1sA1 PHE 151 HD2 0.09 0.14 -0.10 -0.04 7.28 7.37 3f1sA1 PHE 151 HE2 0.07 -0.05 -0.16 -0.04 7.38 7.20 3f1sA1 PHE 151 HZ 0.02 -0.11 -0.30 -0.04 7.32 6.89 3f1sA1 ASP 152 H 0.09 0.06 0.16 -0.55 8.40 8.16 3f1sA1 ASP 152 HA 0.05 0.14 0.58 -0.75 4.63 4.65 3f1sA1 ASP 152 HB2 0.05 -0.17 0.26 -0.04 2.71 2.80 3f1sA1 ASP 152 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 3f1sA1 VAL 153 H 0.10 0.26 0.15 -0.55 8.24 8.20 3f1sA1 VAL 153 HA 0.04 0.21 0.51 -0.75 4.13 4.14 3f1sA1 VAL 153 HB 0.23 -0.05 0.09 -0.04 2.12 2.35 3f1sA1 VAL 153 HG13 0.21 0.04 -0.10 -0.04 0.97 1.07 3f1sA1 VAL 153 HG23 0.10 0.04 -0.04 -0.04 0.95 1.01 3f1sA1 LYS 154 H 0.06 0.52 0.34 -0.55 8.42 8.79 3f1sA1 LYS 154 HA 0.07 0.04 0.53 -0.75 4.32 4.21 3f1sA1 LYS 154 HB2 0.11 -0.02 0.17 -0.04 1.87 2.09 3f1sA1 LYS 154 HB3 0.08 -0.14 0.14 -0.04 1.79 1.83 3f1sA1 LYS 154 HG2 0.05 -0.05 0.07 -0.04 1.46 1.49 3f1sA1 LYS 154 HG3 0.04 0.19 -0.01 -0.04 1.46 1.63 3f1sA1 LYS 154 HD2 0.05 0.11 0.10 -0.04 1.69 1.91 3f1sA1 LYS 154 HD3 0.04 -0.11 0.06 -0.04 1.68 1.63 3f1sA1 LYS 154 HE2 0.03 -0.13 0.04 -0.04 2.99 2.88 3f1sA1 LYS 154 HE3 0.02 0.17 -0.08 -0.04 2.99 3.07 3f1sA1 GLU 155 H 0.07 0.17 0.21 -0.55 8.60 8.50 3f1sA1 GLU 155 HA 0.17 0.13 0.40 -0.75 4.29 4.24 3f1sA1 GLU 155 HB2 0.04 -0.01 0.12 -0.04 2.09 2.20 3f1sA1 GLU 155 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 3f1sA1 GLU 155 HG2 -0.02 0.03 0.12 -0.04 2.34 2.42 3f1sA1 GLU 155 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 3f1sA1 THR 156 H 0.11 0.09 -0.11 -0.55 8.28 7.82 3f1sA1 THR 156 HA 0.09 0.07 0.47 -0.75 4.39 4.27 3f1sA1 THR 156 HB 0.11 0.00 0.06 -0.04 4.32 4.45 3f1sA1 THR 156 HG23 0.08 0.03 -0.13 -0.04 1.22 1.15 3f1sA1 PHE 157 H 0.26 0.16 -0.21 -0.55 8.34 8.00 3f1sA1 PHE 157 HA 0.06 0.05 0.40 -0.75 4.62 4.38 3f1sA1 PHE 157 HB2 0.04 0.02 0.02 -0.04 3.15 3.18 3f1sA1 PHE 157 HB3 0.07 0.17 0.09 -0.04 3.06 3.34 3f1sA1 PHE 157 HD2 -0.01 0.03 -0.37 -0.04 7.28 6.88 3f1sA1 PHE 157 HE2 -0.09 -0.06 -0.07 -0.04 7.38 7.11 3f1sA1 PHE 157 HZ -0.11 0.00 -0.13 -0.04 7.32 7.05 3f1sA1 PHE 158 H 0.40 0.37 -0.20 -0.55 8.34 8.36 3f1sA1 PHE 158 HA 0.18 0.02 0.31 -0.75 4.62 4.38 3f1sA1 PHE 158 HB2 0.11 0.12 0.03 -0.04 3.15 3.37 3f1sA1 PHE 158 HB3 0.07 0.01 0.14 -0.04 3.06 3.24 3f1sA1 PHE 158 HD2 0.06 -0.00 -0.14 -0.04 7.28 7.15 3f1sA1 PHE 158 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.35 3f1sA1 PHE 158 HZ 0.03 0.08 0.10 -0.04 7.32 7.49 3f1sA1 ASN 159 H 0.22 0.76 0.00 -0.55 8.53 8.97 3f1sA1 ASN 159 HA 0.15 0.07 0.54 -0.75 4.76 4.77 3f1sA1 ASN 159 HB2 0.12 -0.02 0.12 -0.04 2.88 3.06 3f1sA1 ASN 159 HB3 0.09 0.04 0.14 -0.04 2.79 3.02 3f1sA1 ASN 159 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 3f1sA1 ASN 159 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.70 3f1sA1 LEU 160 H 0.06 0.58 -0.04 -0.55 8.37 8.42 3f1sA1 LEU 160 HA 0.11 0.00 0.43 -0.75 4.35 4.14 3f1sA1 LEU 160 HB2 -0.00 0.12 0.14 -0.04 1.64 1.86 3f1sA1 LEU 160 HB3 0.14 -0.05 0.03 -0.04 1.64 1.71 3f1sA1 LEU 160 HG 0.09 0.14 0.14 -0.04 1.64 1.96 3f1sA1 LEU 160 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 3f1sA1 LEU 160 HD23 0.24 -0.02 -0.02 -0.04 0.89 1.04 3f1sA1 SER 161 H -0.17 0.66 -0.17 -0.55 8.46 8.23 3f1sA1 SER 161 HA 0.07 -0.01 0.48 -0.75 4.49 4.28 3f1sA1 SER 161 HB2 -0.25 -0.08 0.00 -0.04 3.95 3.58 3f1sA1 SER 161 HB3 -0.82 -0.01 0.09 -0.04 3.93 3.15 3f1sA1 LYS 162 H -0.08 0.29 -0.25 -0.55 8.42 7.83 3f1sA1 LYS 162 HA -0.10 0.04 0.44 -0.75 4.32 3.95 3f1sA1 LYS 162 HB2 -0.07 0.17 0.23 -0.04 1.87 2.16 3f1sA1 LYS 162 HB3 -0.03 -0.00 0.09 -0.04 1.79 1.81 3f1sA1 LYS 162 HG2 -0.12 0.03 -0.15 -0.04 1.46 1.17 3f1sA1 LYS 162 HG3 -0.02 -0.05 0.00 -0.04 1.46 1.36 3f1sA1 LYS 162 HD2 -0.03 -0.02 -0.10 -0.04 1.69 1.51 3f1sA1 LYS 162 HD3 -0.07 -0.04 -0.05 -0.04 1.68 1.49 3f1sA1 LYS 162 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 3f1sA1 LYS 162 HE3 -0.10 0.04 -0.10 -0.04 2.99 2.79 3f1sA1 ARG 163 H -0.05 0.73 0.08 -0.55 8.46 8.67 3f1sA1 ARG 163 HA -0.12 0.04 0.28 -0.75 4.34 3.79 3f1sA1 ARG 163 HB2 -0.10 0.04 0.13 -0.04 1.90 1.93 3f1sA1 ARG 163 HB3 -0.26 -0.03 0.08 -0.04 1.80 1.55 3f1sA1 ARG 163 HG2 -0.20 0.02 0.06 -0.04 1.67 1.51 3f1sA1 ARG 163 HG3 -0.16 -0.05 0.00 -0.04 1.67 1.42 3f1sA1 ARG 163 HD2 -0.84 0.05 -0.28 -0.04 3.22 2.11 3f1sA1 ARG 163 HD3 -0.37 -0.02 -0.06 -0.04 3.22 2.73 3f1sA1 TYR 164 H -0.05 0.50 -0.16 -0.55 8.29 8.03 3f1sA1 TYR 164 HA -0.25 0.09 0.64 -0.75 4.56 4.28 3f1sA1 TYR 164 HB2 -0.50 0.20 0.14 -0.04 3.06 2.86 3f1sA1 TYR 164 HB3 -1.05 -0.02 -0.07 -0.04 2.98 1.80 3f1sA1 TYR 164 HD2 -0.17 0.11 -0.14 -0.04 7.15 6.91 3f1sA1 TYR 164 HE2 -0.06 -0.05 -0.04 -0.04 6.85 6.66 3f1sA1 PHE 165 H -0.00 0.25 -0.08 -0.55 8.34 7.96 3f1sA1 PHE 165 HA -0.05 0.17 0.71 -0.75 4.62 4.70 3f1sA1 PHE 165 HB2 -0.16 0.09 0.11 -0.04 3.15 3.14 3f1sA1 PHE 165 HB3 -0.20 -0.01 0.04 -0.04 3.06 2.84 3f1sA1 PHE 165 HD2 -0.24 0.02 0.01 -0.04 7.28 7.03 3f1sA1 PHE 165 HE2 -0.27 -0.03 -0.09 -0.04 7.38 6.95 3f1sA1 PHE 165 HZ -0.13 -0.04 -0.17 -0.04 7.32 6.95 3f1sA1 ASP 166 H -0.04 0.32 -0.20 -0.55 8.40 7.94 3f1sA1 ASP 166 HA -0.08 0.14 0.40 -0.75 4.63 4.34 3f1sA1 ASP 166 HB2 -0.04 -0.00 -0.16 -0.04 2.71 2.47 3f1sA1 ASP 166 HB3 -0.07 0.03 0.17 -0.04 2.70 2.79 3f1sA1 THR 167 H -0.05 0.41 -0.31 -0.55 8.28 7.78 3f1sA1 THR 167 HA -0.24 0.21 0.67 -0.75 4.39 4.28 3f1sA1 THR 167 HB -0.13 -0.05 -0.07 -0.04 4.32 4.03 3f1sA1 THR 167 HG23 -0.14 -0.04 -0.46 -0.04 1.22 0.54 3f1sA1 GLU 168 H -0.48 0.57 0.26 -0.55 8.60 8.41 3f1sA1 GLU 168 HA -0.28 0.10 0.71 -0.75 4.29 4.07 3f1sA1 GLU 168 HB2 -0.42 0.08 0.09 -0.04 2.09 1.81 3f1sA1 GLU 168 HB3 -0.54 -0.07 0.16 -0.04 1.99 1.50 3f1sA1 GLU 168 HG2 0.09 -0.05 -0.07 -0.04 2.34 2.27 3f1sA1 GLU 168 HG3 -0.07 0.11 -0.16 -0.04 2.34 2.17 3f1sA1 CYS 169 H -0.56 0.22 0.14 -0.55 8.50 7.75 3f1sA1 CYS 169 HA -0.16 0.18 0.85 -0.75 4.58 4.70 3f1sA1 CYS 169 HB2 -1.14 -0.02 0.15 -0.04 2.97 1.92 3f1sA1 CYS 169 HB3 -0.10 0.00 -0.00 -0.04 2.97 2.82 3f1sA1 VAL 170 H -0.07 0.65 0.26 -0.55 8.24 8.53 3f1sA1 VAL 170 HA 0.09 0.20 0.89 -0.75 4.13 4.56 3f1sA1 VAL 170 HB 0.01 -0.09 0.05 -0.04 2.12 2.05 3f1sA1 VAL 170 HG13 -0.08 0.04 -0.10 -0.04 0.97 0.78 3f1sA1 VAL 170 HG23 -0.16 0.02 -0.29 -0.04 0.95 0.48 3f1sA1 PRO 171 HA 0.07 0.29 0.65 -0.51 4.44 4.94 3f1sA1 PRO 171 HB2 0.04 -0.05 0.01 -0.04 2.28 2.24 3f1sA1 PRO 171 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 3f1sA1 PRO 171 HG2 0.09 0.01 0.07 -0.04 2.03 2.16 3f1sA1 PRO 171 HG3 0.14 0.06 0.04 -0.04 2.03 2.23 3f1sA1 PRO 171 HD2 0.14 0.08 0.21 -0.04 3.68 4.07 3f1sA1 PRO 171 HD3 0.26 0.20 -0.00 -0.04 3.65 4.06 3f1sA1 MET 172 H -0.10 0.74 0.28 -0.55 8.47 8.85 3f1sA1 MET 172 HA -0.16 0.13 0.73 -0.75 4.52 4.47 3f1sA1 MET 172 HB2 -0.56 0.01 -0.23 -0.04 2.15 1.34 3f1sA1 MET 172 HB3 -1.02 -0.08 -0.29 -0.04 2.03 0.59 3f1sA1 MET 172 HG2 0.05 0.19 -0.36 -0.04 2.63 2.46 3f1sA1 MET 172 HG3 -0.30 -0.04 -0.14 -0.04 2.56 2.04 3f1sA1 MET 172 HE3 0.13 -0.00 -0.13 -0.04 2.10 2.05 3f1sA1 ASN 173 H -0.19 0.23 0.04 -0.55 8.53 8.07 3f1sA1 ASN 173 HA -0.17 0.06 0.93 -0.75 4.76 4.83 3f1sA1 ASN 173 HB2 -0.10 0.08 0.09 -0.04 2.88 2.90 3f1sA1 ASN 173 HB3 -0.08 0.04 0.21 -0.04 2.79 2.92 3f1sA1 ASN 173 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 3f1sA1 ASN 173 HD22 -0.03 0.07 0.03 -0.04 7.74 7.77 3f1sA1 PHE 174 H 0.20 0.28 -0.01 -0.55 8.34 8.26 3f1sA1 PHE 174 HA 0.02 0.08 0.28 -0.75 4.62 4.25 3f1sA1 PHE 174 HB2 0.09 0.16 -0.02 -0.04 3.15 3.34 3f1sA1 PHE 174 HB3 0.01 0.03 -0.05 -0.04 3.06 3.01 3f1sA1 PHE 174 HD2 0.08 0.08 -0.15 -0.04 7.28 7.26 3f1sA1 PHE 174 HE2 -0.02 0.05 -0.30 -0.04 7.38 7.07 3f1sA1 PHE 174 HZ 0.12 0.08 -0.26 -0.04 7.32 7.21 3f1sA1 ARG 175 H 0.24 0.00 -0.18 -0.55 8.46 7.96 3f1sA1 ARG 175 HA 0.09 0.15 0.46 -0.75 4.34 4.29 3f1sA1 ARG 175 HB2 0.09 -0.08 0.04 -0.04 1.90 1.92 3f1sA1 ARG 175 HB3 0.06 0.02 0.02 -0.04 1.80 1.86 3f1sA1 ARG 175 HG2 0.28 -0.03 0.09 -0.04 1.67 1.97 3f1sA1 ARG 175 HG3 0.14 -0.00 0.04 -0.04 1.67 1.80 3f1sA1 ARG 175 HD2 0.04 -0.04 0.03 -0.04 3.22 3.21 3f1sA1 ARG 175 HD3 0.05 0.03 0.05 -0.04 3.22 3.31 3f1sA1 ASN 176 H 0.04 0.12 -0.29 -0.55 8.53 7.85 3f1sA1 ASN 176 HA 0.02 0.13 0.80 -0.75 4.76 4.95 3f1sA1 ASN 176 HB2 0.00 0.04 0.09 -0.04 2.88 2.97 3f1sA1 ASN 176 HB3 -0.01 0.05 0.20 -0.04 2.79 2.98 3f1sA1 ASN 176 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 3f1sA1 ASN 176 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 3f1sA1 ALA 177 H 0.03 0.30 -0.06 -0.55 8.40 8.13 3f1sA1 ALA 177 HA 0.07 0.13 0.14 -0.75 4.34 3.93 3f1sA1 ALA 177 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 3f1sA1 SER 178 H 0.01 0.11 -0.07 -0.55 8.46 7.96 3f1sA1 SER 178 HA 0.00 0.12 0.39 -0.75 4.49 4.25 3f1sA1 SER 178 HB2 -0.00 0.07 0.01 -0.04 3.95 3.98 3f1sA1 SER 178 HB3 0.00 0.04 0.08 -0.04 3.93 4.01 3f1sA1 GLN 179 H -0.01 0.11 -0.35 -0.55 8.47 7.68 3f1sA1 GLN 179 HA -0.03 0.11 0.56 -0.75 4.36 4.25 3f1sA1 GLN 179 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.11 3f1sA1 GLN 179 HB3 -0.03 0.12 0.08 -0.04 2.02 2.14 3f1sA1 GLN 179 HG2 -0.04 0.01 -0.00 -0.04 2.40 2.33 3f1sA1 GLN 179 HG3 -0.05 -0.02 -0.03 -0.04 2.39 2.25 3f1sA1 GLN 179 HE21 -0.04 0.02 -0.01 -0.04 6.97 6.90 3f1sA1 GLN 179 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 3f1sA1 ALA 180 H -0.03 0.57 -0.04 -0.55 8.40 8.36 3f1sA1 ALA 180 HA -0.12 -0.02 0.33 -0.75 4.34 3.77 3f1sA1 ALA 180 HB3 -0.05 0.08 -0.07 -0.04 1.41 1.33 3f1sA1 LYS 181 H -0.04 0.50 -0.35 -0.55 8.42 7.98 3f1sA1 LYS 181 HA -0.11 -0.02 0.29 -0.75 4.32 3.72 3f1sA1 LYS 181 HB2 -0.01 -0.01 -0.07 -0.04 1.87 1.74 3f1sA1 LYS 181 HB3 -0.01 0.12 0.05 -0.04 1.79 1.91 3f1sA1 LYS 181 HG2 0.04 0.02 -0.33 -0.04 1.46 1.14 3f1sA1 LYS 181 HG3 0.08 -0.08 -0.33 -0.04 1.46 1.08 3f1sA1 LYS 181 HD2 0.03 -0.06 -0.23 -0.04 1.69 1.39 3f1sA1 LYS 181 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.56 3f1sA1 LYS 181 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 3f1sA1 LYS 181 HE3 0.06 0.04 -0.15 -0.04 2.99 2.89 3f1sA1 ARG 182 H -0.03 0.40 -0.19 -0.55 8.46 8.08 3f1sA1 ARG 182 HA -0.01 0.06 0.41 -0.75 4.34 4.05 3f1sA1 ARG 182 HB2 -0.04 0.06 0.20 -0.04 1.90 2.07 3f1sA1 ARG 182 HB3 -0.04 -0.03 0.01 -0.04 1.80 1.70 3f1sA1 ARG 182 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 3f1sA1 ARG 182 HG3 -0.01 0.12 0.09 -0.04 1.67 1.82 3f1sA1 ARG 182 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 3f1sA1 ARG 182 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3f1sA1 LEU 183 H -0.06 0.62 -0.13 -0.55 8.37 8.25 3f1sA1 LEU 183 HA -0.10 0.05 0.41 -0.75 4.35 3.96 3f1sA1 LEU 183 HB2 -0.05 0.02 0.11 -0.04 1.64 1.67 3f1sA1 LEU 183 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.62 3f1sA1 LEU 183 HG -0.06 0.14 0.01 -0.04 1.64 1.69 3f1sA1 LEU 183 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 3f1sA1 LEU 183 HD23 -0.13 -0.01 -0.03 -0.04 0.89 0.68 3f1sA1 MET 184 H -0.17 0.72 0.00 -0.55 8.47 8.47 3f1sA1 MET 184 HA -0.20 0.01 0.39 -0.75 4.52 3.97 3f1sA1 MET 184 HB2 -0.43 0.12 0.09 -0.04 2.15 1.89 3f1sA1 MET 184 HB3 -0.65 -0.07 -0.06 -0.04 2.03 1.20 3f1sA1 MET 184 HG2 -2.16 -0.03 -0.02 -0.04 2.63 0.38 3f1sA1 MET 184 HG3 -0.57 0.08 0.04 -0.04 2.56 2.07 3f1sA1 MET 184 HE3 -0.42 0.03 -0.36 -0.04 2.10 1.31 3f1sA1 ASN 185 H -0.00 0.55 -0.31 -0.55 8.53 8.22 3f1sA1 ASN 185 HA 0.11 -0.10 0.42 -0.75 4.76 4.43 3f1sA1 ASN 185 HB2 0.04 0.17 0.16 -0.04 2.88 3.21 3f1sA1 ASN 185 HB3 0.04 0.15 0.08 -0.04 2.79 3.02 3f1sA1 ASN 185 HD21 0.13 0.41 0.01 -0.04 7.03 7.55 3f1sA1 ASN 185 HD22 0.06 0.01 -0.06 -0.04 7.74 7.71 3f1sA1 HIS 186 H 0.05 0.42 -0.26 -0.55 8.41 8.07 3f1sA1 HIS 186 HA -0.07 0.04 0.55 -0.75 4.63 4.38 3f1sA1 HIS 186 HB2 -0.13 -0.00 0.14 -0.04 3.26 3.22 3f1sA1 HIS 186 HB3 -0.26 0.19 0.28 -0.04 3.20 3.37 3f1sA1 HIS 186 HD2 -0.09 -0.01 0.01 -0.04 6.97 6.83 3f1sA1 HIS 186 HE1 -0.27 -0.01 -0.06 -0.04 7.75 7.36 3f1sA1 TYR 187 H -0.04 0.48 -0.10 -0.55 8.29 8.08 3f1sA1 TYR 187 HA -0.26 0.01 0.37 -0.75 4.56 3.93 3f1sA1 TYR 187 HB2 -0.19 0.12 0.16 -0.04 3.06 3.10 3f1sA1 TYR 187 HB3 -0.61 -0.02 -0.03 -0.04 2.98 2.28 3f1sA1 TYR 187 HD2 0.09 -0.00 -0.06 -0.04 7.15 7.14 3f1sA1 TYR 187 HE2 0.15 -0.03 -0.07 -0.04 6.85 6.86 3f1sA1 ILE 188 H -0.01 0.45 -0.14 -0.55 8.25 8.00 3f1sA1 ILE 188 HA -0.09 0.01 0.32 -0.75 4.18 3.67 3f1sA1 ILE 188 HB 0.00 0.06 0.03 -0.04 1.89 1.95 3f1sA1 ILE 188 HG12 0.12 0.17 0.03 -0.04 1.49 1.76 3f1sA1 ILE 188 HG13 0.20 -0.09 -0.08 -0.04 1.21 1.20 3f1sA1 ILE 188 HG23 -0.17 0.01 -0.12 -0.04 0.93 0.61 3f1sA1 ILE 188 HD13 0.28 -0.01 -0.12 -0.04 0.88 0.98 3f1sA1 ASN 189 H -0.07 0.50 -0.28 -0.55 8.53 8.14 3f1sA1 ASN 189 HA -0.06 0.03 0.37 -0.75 4.76 4.35 3f1sA1 ASN 189 HB2 -0.03 0.27 0.22 -0.04 2.88 3.30 3f1sA1 ASN 189 HB3 -0.10 0.10 0.21 -0.04 2.79 2.96 3f1sA1 ASN 189 HD21 -0.01 -0.04 -0.08 -0.04 7.03 6.86 3f1sA1 ASN 189 HD22 -0.02 0.02 -0.06 -0.04 7.74 7.64 3f1sA1 LYS 190 H -0.19 0.61 -0.14 -0.55 8.42 8.15 3f1sA1 LYS 190 HA -0.06 -0.01 0.35 -0.75 4.32 3.85 3f1sA1 LYS 190 HB2 -0.30 0.01 0.12 -0.04 1.87 1.66 3f1sA1 LYS 190 HB3 -0.07 0.13 0.19 -0.04 1.79 1.99 3f1sA1 LYS 190 HG2 0.04 0.02 -0.20 -0.04 1.46 1.28 3f1sA1 LYS 190 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.38 3f1sA1 LYS 190 HD2 0.06 -0.04 -0.02 -0.04 1.69 1.65 3f1sA1 LYS 190 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.57 3f1sA1 LYS 190 HE2 0.13 0.02 -0.04 -0.04 2.99 3.05 3f1sA1 LYS 190 HE3 0.16 -0.04 -0.02 -0.04 2.99 3.04 3f1sA1 GLU 191 H 0.03 0.49 -0.07 -0.55 8.60 8.51 3f1sA1 GLU 191 HA 0.10 0.05 0.32 -0.75 4.29 4.00 3f1sA1 GLU 191 HB2 0.06 0.02 0.04 -0.04 2.09 2.17 3f1sA1 GLU 191 HB3 0.26 -0.00 -0.03 -0.04 1.99 2.17 3f1sA1 GLU 191 HG2 0.36 0.11 0.06 -0.04 2.34 2.82 3f1sA1 GLU 191 HG3 0.52 -0.04 -0.03 -0.04 2.34 2.75 3f1sA1 THR 192 H -0.09 0.47 -0.32 -0.55 8.28 7.80 3f1sA1 THR 192 HA 0.02 0.17 0.66 -0.75 4.39 4.49 3f1sA1 THR 192 HB -0.02 -0.09 0.04 -0.04 4.32 4.21 3f1sA1 THR 192 HG23 -0.29 0.01 -0.09 -0.04 1.22 0.81 3f1sA1 ARG 193 H -0.00 0.44 -0.47 -0.55 8.46 7.87 3f1sA1 ARG 193 HA 0.00 0.07 0.32 -0.75 4.34 3.98 3f1sA1 ARG 193 HB2 0.02 0.10 -0.05 -0.04 1.90 1.93 3f1sA1 ARG 193 HB3 0.01 -0.07 0.18 -0.04 1.80 1.88 3f1sA1 ARG 193 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 3f1sA1 ARG 193 HG3 0.03 0.11 -0.13 -0.04 1.67 1.64 3f1sA1 ARG 193 HD2 0.02 -0.06 -0.02 -0.04 3.22 3.12 3f1sA1 ARG 193 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.16 3f1sA1 GLY 194 H -0.02 0.54 -0.17 -0.55 8.43 8.23 3f1sA1 GLY 194 HA2 -0.02 -0.04 0.17 -0.51 4.01 3.62 3f1sA1 GLY 194 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88 3f1sA1 LYS 195 H -0.01 0.44 -0.56 -0.55 8.42 7.74 3f1sA1 LYS 195 HA -0.00 0.09 0.46 -0.75 4.32 4.11 3f1sA1 LYS 195 HB2 0.01 0.06 0.01 -0.04 1.87 1.91 3f1sA1 LYS 195 HB3 0.01 -0.07 -0.01 -0.04 1.79 1.68 3f1sA1 LYS 195 HG2 0.00 -0.05 -0.07 -0.04 1.46 1.30 3f1sA1 LYS 195 HG3 0.01 0.24 -0.03 -0.04 1.46 1.64 3f1sA1 LYS 195 HD2 0.02 0.02 -0.04 -0.04 1.69 1.64 3f1sA1 LYS 195 HD3 0.01 -0.07 -0.05 -0.04 1.68 1.53 3f1sA1 LYS 195 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3f1sA1 LYS 195 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 3f1sA1 ILE 196 H -0.03 0.10 -0.33 -0.55 8.25 7.44 3f1sA1 ILE 196 HA -0.01 0.20 0.50 -0.75 4.18 4.11 3f1sA1 ILE 196 HB -0.07 0.01 -0.00 -0.04 1.89 1.79 3f1sA1 ILE 196 HG12 0.01 0.11 -0.11 -0.04 1.49 1.47 3f1sA1 ILE 196 HG13 0.02 -0.03 -0.44 -0.04 1.21 0.72 3f1sA1 ILE 196 HG23 -0.03 -0.03 -0.18 -0.04 0.93 0.64 3f1sA1 ILE 196 HD13 0.06 -0.01 -0.15 -0.04 0.88 0.74 3f1sA1 PRO 197 HA -0.02 0.08 0.36 -0.51 4.44 4.35 3f1sA1 PRO 197 HB2 -0.00 -0.00 -0.09 -0.04 2.28 2.14 3f1sA1 PRO 197 HB3 -0.01 0.09 -0.00 -0.04 2.02 2.06 3f1sA1 PRO 197 HG2 -0.01 -0.02 -0.04 -0.04 2.03 1.92 3f1sA1 PRO 197 HG3 -0.01 0.11 -0.04 -0.04 2.03 2.05 3f1sA1 PRO 197 HD2 -0.01 0.06 -0.06 -0.04 3.68 3.64 3f1sA1 PRO 197 HD3 -0.01 0.32 -0.45 -0.04 3.65 3.47 3f1sA1 LYS 198 H -0.01 0.16 -0.27 -0.55 8.42 7.74 3f1sA1 LYS 198 HA 0.02 0.13 0.64 -0.75 4.32 4.37 3f1sA1 LYS 198 HB2 0.00 -0.02 0.01 -0.04 1.87 1.82 3f1sA1 LYS 198 HB3 0.02 0.07 0.02 -0.04 1.79 1.86 3f1sA1 LYS 198 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 3f1sA1 LYS 198 HG3 0.01 0.02 -0.52 -0.04 1.46 0.93 3f1sA1 LYS 198 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 3f1sA1 LYS 198 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 3f1sA1 LYS 198 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 3f1sA1 LYS 198 HE3 0.01 0.03 -0.10 -0.04 2.99 2.88 3f1sA1 LEU 199 H -0.01 0.21 -0.18 -0.55 8.37 7.84 3f1sA1 LEU 199 HA -0.12 0.07 0.27 -0.75 4.35 3.82 3f1sA1 LEU 199 HB2 -0.10 0.06 -0.03 -0.04 1.64 1.52 3f1sA1 LEU 199 HB3 -0.21 -0.04 -0.04 -0.04 1.64 1.32 3f1sA1 LEU 199 HG -0.60 -0.02 -0.22 -0.04 1.64 0.75 3f1sA1 LEU 199 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.73 3f1sA1 LEU 199 HD23 -0.42 -0.01 -0.15 -0.04 0.89 0.28 3f1sA1 PHE 200 H 0.13 0.08 -0.26 -0.55 8.34 7.74 3f1sA1 PHE 200 HA 0.02 0.10 0.63 -0.75 4.62 4.61 3f1sA1 PHE 200 HB2 -0.02 0.04 -0.02 -0.04 3.15 3.12 3f1sA1 PHE 200 HB3 -0.00 -0.01 -0.16 -0.04 3.06 2.85 3f1sA1 PHE 200 HD2 -0.01 0.02 -0.11 -0.04 7.28 7.14 3f1sA1 PHE 200 HE2 0.09 0.00 -0.13 -0.04 7.38 7.30 3f1sA1 PHE 200 HZ 0.22 -0.00 -0.17 -0.04 7.32 7.34 3f1sA1 ASP 201 H 0.12 0.09 0.17 -0.55 8.40 8.23 3f1sA1 ASP 201 HA 0.06 0.23 0.83 -0.75 4.63 5.00 3f1sA1 ASP 201 HB2 0.04 -0.04 0.05 -0.04 2.71 2.73 3f1sA1 ASP 201 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 3f1sA1 GLU 202 H 0.14 0.13 0.11 -0.55 8.60 8.43 3f1sA1 GLU 202 HA 0.04 0.16 0.75 -0.75 4.29 4.49 3f1sA1 GLU 202 HB2 0.04 0.04 -0.29 -0.04 2.09 1.83 3f1sA1 GLU 202 HB3 0.05 -0.03 -0.07 -0.04 1.99 1.90 3f1sA1 GLU 202 HG2 0.02 -0.03 -0.11 -0.04 2.34 2.18 3f1sA1 GLU 202 HG3 0.02 0.06 0.01 -0.04 2.34 2.40 3f1sA1 ILE 203 H 0.02 0.27 0.05 -0.55 8.25 8.04 3f1sA1 ILE 203 HA -0.03 0.14 0.82 -0.75 4.18 4.35 3f1sA1 ILE 203 HB 0.01 0.00 -0.01 -0.04 1.89 1.86 3f1sA1 ILE 203 HG12 -0.02 -0.08 -0.55 -0.04 1.49 0.79 3f1sA1 ILE 203 HG13 -0.08 -0.00 -0.24 -0.04 1.21 0.85 3f1sA1 ILE 203 HG23 0.04 0.00 -0.23 -0.04 0.93 0.70 3f1sA1 ILE 203 HD13 -0.26 0.08 -0.04 -0.04 0.88 0.62 3f1sA1 ASN 204 H -0.08 0.15 0.06 -0.55 8.53 8.12 3f1sA1 ASN 204 HA -0.02 0.19 0.70 -0.75 4.76 4.87 3f1sA1 ASN 204 HB2 -0.05 0.06 0.08 -0.04 2.88 2.92 3f1sA1 ASN 204 HB3 -0.11 -0.06 0.10 -0.04 2.79 2.69 3f1sA1 ASN 204 HD21 -0.03 0.05 -0.01 -0.04 7.03 6.99 3f1sA1 ASN 204 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.68 3f1sA1 PRO 205 HA 0.08 0.31 0.29 -0.51 4.44 4.61 3f1sA1 PRO 205 HB2 0.03 -0.01 0.06 -0.04 2.28 2.32 3f1sA1 PRO 205 HB3 0.04 0.11 0.21 -0.04 2.02 2.33 3f1sA1 PRO 205 HG2 -0.00 0.02 0.05 -0.04 2.03 2.05 3f1sA1 PRO 205 HG3 0.01 0.04 0.12 -0.04 2.03 2.17 3f1sA1 PRO 205 HD2 -0.01 0.04 0.26 -0.04 3.68 3.94 3f1sA1 PRO 205 HD3 0.00 0.25 0.28 -0.04 3.65 4.15 3f1sA1 GLU 206 H -0.05 0.01 -0.52 -0.55 8.60 7.50 3f1sA1 GLU 206 HA -0.07 0.16 0.56 -0.75 4.29 4.18 3f1sA1 GLU 206 HB2 -0.04 -0.05 0.01 -0.04 2.09 1.97 3f1sA1 GLU 206 HB3 -0.07 0.00 -0.11 -0.04 1.99 1.77 3f1sA1 GLU 206 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.25 3f1sA1 GLU 206 HG3 -0.05 0.04 0.07 -0.04 2.34 2.35 3f1sA1 THR 207 H -0.16 0.36 -0.40 -0.55 8.28 7.53 3f1sA1 THR 207 HA -0.23 -0.03 0.24 -0.75 4.39 3.61 3f1sA1 THR 207 HB -1.11 -0.00 -0.03 -0.04 4.32 3.14 3f1sA1 THR 207 HG23 -0.89 -0.02 -0.23 -0.04 1.22 0.04 3f1sA1 LYS 208 H -0.15 0.00 0.18 -0.55 8.42 7.89 3f1sA1 LYS 208 HA 0.20 0.17 0.94 -0.75 4.32 4.87 3f1sA1 LYS 208 HB2 -0.06 0.11 0.18 -0.04 1.87 2.06 3f1sA1 LYS 208 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.73 3f1sA1 LYS 208 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.38 3f1sA1 LYS 208 HG3 0.01 0.05 -0.01 -0.04 1.46 1.46 3f1sA1 LYS 208 HD2 0.37 -0.10 -0.02 -0.04 1.69 1.90 3f1sA1 LYS 208 HD3 0.09 0.08 -0.08 -0.04 1.68 1.73 3f1sA1 LYS 208 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3f1sA1 LYS 208 HE3 0.07 0.08 0.06 -0.04 2.99 3.15 3f1sA1 LEU 209 H -0.07 0.03 0.27 -0.55 8.37 8.06 3f1sA1 LEU 209 HA 0.17 0.38 0.84 -0.75 4.35 4.99 3f1sA1 LEU 209 HB2 -0.10 0.06 -0.21 -0.04 1.64 1.35 3f1sA1 LEU 209 HB3 -0.04 -0.08 0.16 -0.04 1.64 1.64 3f1sA1 LEU 209 HG 0.02 0.05 -0.15 -0.04 1.64 1.51 3f1sA1 LEU 209 HD13 -0.13 -0.00 -0.18 -0.04 0.93 0.58 3f1sA1 LEU 209 HD23 0.04 -0.00 -0.34 -0.04 0.89 0.55 3f1sA1 ILE 210 H 0.24 0.71 0.28 -0.55 8.25 8.94 3f1sA1 ILE 210 HA 0.09 0.19 1.07 -0.75 4.18 4.77 3f1sA1 ILE 210 HB 0.30 0.00 0.13 -0.04 1.89 2.27 3f1sA1 ILE 210 HG12 -0.06 -0.03 0.04 -0.04 1.49 1.40 3f1sA1 ILE 210 HG13 -0.26 -0.09 -0.25 -0.04 1.21 0.57 3f1sA1 ILE 210 HG23 0.35 -0.00 -0.22 -0.04 0.93 1.02 3f1sA1 ILE 210 HD13 -0.18 0.00 -0.06 -0.04 0.88 0.60 3f1sA1 LEU 211 H 0.14 0.62 0.37 -0.55 8.37 8.95 3f1sA1 LEU 211 HA 0.11 0.30 1.06 -0.75 4.35 5.07 3f1sA1 LEU 211 HB2 0.07 -0.02 0.04 -0.04 1.64 1.68 3f1sA1 LEU 211 HB3 0.11 -0.08 0.23 -0.04 1.64 1.86 3f1sA1 LEU 211 HG 0.05 -0.01 -0.25 -0.04 1.64 1.39 3f1sA1 LEU 211 HD13 -0.02 0.07 -0.03 -0.04 0.93 0.90 3f1sA1 LEU 211 HD23 -0.00 -0.02 -0.18 -0.04 0.89 0.65 3f1sA1 VAL 212 H 0.17 0.78 0.41 -0.55 8.24 9.05 3f1sA1 VAL 212 HA 0.21 0.17 1.09 -0.75 4.13 4.85 3f1sA1 VAL 212 HB 0.45 -0.08 0.15 -0.04 2.12 2.60 3f1sA1 VAL 212 HG13 0.31 0.00 -0.18 -0.04 0.97 1.05 3f1sA1 VAL 212 HG23 0.69 0.00 -0.21 -0.04 0.95 1.40 3f1sA1 ASP 213 H 0.13 0.79 0.43 -0.55 8.40 9.20 3f1sA1 ASP 213 HA -0.04 0.26 1.11 -0.75 4.63 5.21 3f1sA1 ASP 213 HB2 -0.01 -0.05 0.01 -0.04 2.71 2.62 3f1sA1 ASP 213 HB3 0.04 -0.08 0.17 -0.04 2.70 2.78 3f1sA1 TYR 214 H -0.39 0.71 0.38 -0.55 8.29 8.45 3f1sA1 TYR 214 HA 0.10 0.26 1.09 -0.75 4.56 5.26 3f1sA1 TYR 214 HB2 0.10 0.04 0.03 -0.04 3.06 3.19 3f1sA1 TYR 214 HB3 0.11 -0.08 -0.04 -0.04 2.98 2.92 3f1sA1 TYR 214 HD2 0.17 -0.03 -0.28 -0.04 7.15 6.97 3f1sA1 TYR 214 HE2 0.26 0.03 -0.33 -0.04 6.85 6.77 3f1sA1 ILE 215 H 0.24 0.52 0.36 -0.55 8.25 8.82 3f1sA1 ILE 215 HA 0.18 0.33 0.86 -0.75 4.18 4.80 3f1sA1 ILE 215 HB 0.02 0.03 -0.01 -0.04 1.89 1.90 3f1sA1 ILE 215 HG12 0.27 -0.04 -0.19 -0.04 1.49 1.48 3f1sA1 ILE 215 HG13 0.17 0.22 0.08 -0.04 1.21 1.64 3f1sA1 ILE 215 HG23 0.12 -0.04 -0.02 -0.04 0.93 0.96 3f1sA1 ILE 215 HD13 -0.13 -0.03 -0.04 -0.04 0.88 0.64 3f1sA1 LEU 216 H 0.25 0.82 0.43 -0.55 8.37 9.33 3f1sA1 LEU 216 HA 0.22 0.23 1.13 -0.75 4.35 5.18 3f1sA1 LEU 216 HB2 0.16 -0.00 0.14 -0.04 1.64 1.90 3f1sA1 LEU 216 HB3 0.10 0.04 0.01 -0.04 1.64 1.75 3f1sA1 LEU 216 HG 0.14 0.00 -0.08 -0.04 1.64 1.66 3f1sA1 LEU 216 HD13 0.22 -0.06 -0.26 -0.04 0.93 0.79 3f1sA1 LEU 216 HD23 0.06 0.01 -0.11 -0.04 0.89 0.82 3f1sA1 PHE 217 H 0.12 0.68 0.40 -0.55 8.34 8.99 3f1sA1 PHE 217 HA -0.01 0.39 1.00 -0.75 4.62 5.24 3f1sA1 PHE 217 HB2 0.26 0.01 -0.23 -0.04 3.15 3.14 3f1sA1 PHE 217 HB3 -0.45 -0.05 0.03 -0.04 3.06 2.55 3f1sA1 PHE 217 HD2 -0.29 0.05 -0.26 -0.04 7.28 6.73 3f1sA1 PHE 217 HE2 -0.47 -0.04 -0.15 -0.04 7.38 6.68 3f1sA1 PHE 217 HZ -1.27 -0.02 -0.10 -0.04 7.32 5.88 3f1sA1 LYS 218 H -0.51 0.58 0.23 -0.55 8.42 8.16 3f1sA1 LYS 218 HA -0.72 0.18 0.61 -0.75 4.32 3.64 3f1sA1 LYS 218 HB2 -0.26 -0.02 0.12 -0.04 1.87 1.67 3f1sA1 LYS 218 HB3 -0.27 0.00 0.16 -0.04 1.79 1.65 3f1sA1 LYS 218 HG2 -0.32 0.11 -0.25 -0.04 1.46 0.96 3f1sA1 LYS 218 HG3 -0.28 0.04 0.00 -0.04 1.46 1.18 3f1sA1 LYS 218 HD2 -0.14 0.00 -0.03 -0.04 1.69 1.48 3f1sA1 LYS 218 HD3 -0.14 -0.03 -0.06 -0.04 1.68 1.41 3f1sA1 LYS 218 HE2 -0.13 -0.04 -0.12 -0.04 2.99 2.67 3f1sA1 LYS 218 HE3 -0.12 0.01 -0.05 -0.04 2.99 2.79 3f1sA1 GLY 219 H -1.05 0.16 0.11 -0.55 8.43 7.11 3f1sA1 GLY 219 HA2 -0.56 0.12 0.73 -0.51 4.01 3.79 3f1sA1 GLY 219 HA3 -0.93 -0.01 0.29 -0.51 4.01 2.85 3f1sA1 LYS 220 H -0.09 0.19 0.21 -0.55 8.42 8.17 3f1sA1 LYS 220 HA -0.16 0.34 0.88 -0.75 4.32 4.62 3f1sA1 LYS 220 HB2 0.00 -0.06 0.15 -0.04 1.87 1.92 3f1sA1 LYS 220 HB3 0.01 -0.04 -0.06 -0.04 1.79 1.66 3f1sA1 LYS 220 HG2 -0.07 0.04 -0.16 -0.04 1.46 1.24 3f1sA1 LYS 220 HG3 -0.09 0.03 -0.14 -0.04 1.46 1.22 3f1sA1 LYS 220 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 3f1sA1 LYS 220 HD3 -0.00 -0.03 -0.12 -0.04 1.68 1.49 3f1sA1 LYS 220 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 3f1sA1 LYS 220 HE3 -0.04 0.08 -0.04 -0.04 2.99 2.94 3f1sA1 TRP 221 H -0.06 0.58 0.32 -0.55 7.97 8.26 3f1sA1 TRP 221 HA -0.01 0.12 0.52 -0.75 4.62 4.49 3f1sA1 TRP 221 HB2 -0.04 -0.05 -0.21 -0.04 3.23 2.90 3f1sA1 TRP 221 HB3 -0.11 0.04 0.01 -0.04 3.23 3.12 3f1sA1 TRP 221 HD1 0.20 0.09 -0.22 -0.04 7.22 7.25 3f1sA1 TRP 221 HE1 0.27 0.44 0.11 -0.04 10.20 10.98 3f1sA1 TRP 221 HE3 -0.40 0.16 -0.23 -0.04 7.59 7.07 3f1sA1 TRP 221 HZ2 0.21 -0.02 -0.05 -0.04 7.44 7.54 3f1sA1 TRP 221 HZ3 -0.59 0.08 -0.06 -0.04 7.13 6.51 3f1sA1 TRP 221 HH2 0.07 -0.04 -0.08 -0.04 7.19 7.10 3f1sA1 LEU 222 H 0.21 0.60 0.22 -0.55 8.37 8.85 3f1sA1 LEU 222 HA 0.07 -0.00 0.58 -0.75 4.35 4.25 3f1sA1 LEU 222 HB2 0.04 0.08 0.05 -0.04 1.64 1.76 3f1sA1 LEU 222 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 3f1sA1 LEU 222 HG 0.10 0.07 -0.44 -0.04 1.64 1.32 3f1sA1 LEU 222 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 3f1sA1 LEU 222 HD23 0.06 -0.03 -0.09 -0.04 0.89 0.79 3f1sA1 THR 223 H -0.02 0.16 -0.01 -0.55 8.28 7.86 3f1sA1 THR 223 HA -0.07 0.22 0.76 -0.75 4.39 4.54 3f1sA1 THR 223 HB -0.23 0.09 0.02 -0.04 4.32 4.16 3f1sA1 THR 223 HG23 -0.20 -0.03 -0.06 -0.04 1.22 0.89 3f1sA1 PRO 224 HA 0.09 0.09 0.37 -0.51 4.44 4.48 3f1sA1 PRO 224 HB2 0.11 0.17 -0.00 -0.04 2.28 2.51 3f1sA1 PRO 224 HB3 0.13 -0.14 0.06 -0.04 2.02 2.03 3f1sA1 PRO 224 HG2 0.02 -0.02 -0.04 -0.04 2.03 1.94 3f1sA1 PRO 224 HG3 0.04 0.06 -0.05 -0.04 2.03 2.04 3f1sA1 PRO 224 HD2 -0.05 0.04 0.18 -0.04 3.68 3.81 3f1sA1 PRO 224 HD3 0.01 0.38 0.10 -0.04 3.65 4.10 3f1sA1 PHE 225 H 0.25 0.31 0.24 -0.55 8.34 8.59 3f1sA1 PHE 225 HA -0.05 0.17 0.85 -0.75 4.62 4.83 3f1sA1 PHE 225 HB2 0.05 -0.11 0.05 -0.04 3.15 3.10 3f1sA1 PHE 225 HB3 0.00 -0.01 0.01 -0.04 3.06 3.03 3f1sA1 PHE 225 HD2 -0.14 0.01 -0.39 -0.04 7.28 6.72 3f1sA1 PHE 225 HE2 -1.07 0.02 -0.16 -0.04 7.38 6.13 3f1sA1 PHE 225 HZ -0.81 -0.02 -0.15 -0.04 7.32 6.30 3f1sA1 ASP 226 H 0.23 0.35 0.23 -0.55 8.40 8.66 3f1sA1 ASP 226 HA 0.17 0.20 0.73 -0.75 4.63 4.98 3f1sA1 ASP 226 HB2 0.20 0.10 0.10 -0.04 2.71 3.07 3f1sA1 ASP 226 HB3 0.49 -0.04 0.21 -0.04 2.70 3.32 3f1sA1 PRO 227 HA 0.11 0.06 0.38 -0.51 4.44 4.48 3f1sA1 PRO 227 HB2 0.05 0.05 -0.01 -0.04 2.28 2.32 3f1sA1 PRO 227 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 3f1sA1 PRO 227 HG2 0.07 0.04 0.08 -0.04 2.03 2.19 3f1sA1 PRO 227 HG3 0.11 0.03 0.08 -0.04 2.03 2.21 3f1sA1 PRO 227 HD2 0.10 0.05 0.21 -0.04 3.68 4.00 3f1sA1 PRO 227 HD3 0.13 0.41 0.36 -0.04 3.65 4.51 3f1sA1 VAL 228 H 0.08 0.07 -0.31 -0.55 8.24 7.54 3f1sA1 VAL 228 HA -0.07 0.11 0.54 -0.75 4.13 3.95 3f1sA1 VAL 228 HB -0.12 -0.02 0.01 -0.04 2.12 1.96 3f1sA1 VAL 228 HG13 -0.38 0.01 -0.03 -0.04 0.97 0.53 3f1sA1 VAL 228 HG23 -0.03 -0.00 0.03 -0.04 0.95 0.90 3f1sA1 PHE 229 H 0.26 0.41 -0.22 -0.55 8.34 8.24 3f1sA1 PHE 229 HA 0.00 0.17 0.74 -0.75 4.62 4.78 3f1sA1 PHE 229 HB2 0.18 0.08 0.12 -0.04 3.15 3.49 3f1sA1 PHE 229 HB3 -0.07 -0.02 0.12 -0.04 3.06 3.05 3f1sA1 PHE 229 HD2 -0.05 -0.01 -0.00 -0.04 7.28 7.18 3f1sA1 PHE 229 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.26 3f1sA1 PHE 229 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 3f1sA1 THR 230 H 0.13 0.14 -0.23 -0.55 8.28 7.77 3f1sA1 THR 230 HA 0.12 0.27 0.76 -0.75 4.39 4.79 3f1sA1 THR 230 HB 0.05 0.13 0.17 -0.04 4.32 4.64 3f1sA1 THR 230 HG23 0.02 -0.02 -0.29 -0.04 1.22 0.89 3f1sA1 GLU 231 H 0.10 0.50 0.34 -0.55 8.60 8.99 3f1sA1 GLU 231 HA 0.03 0.14 0.73 -0.75 4.29 4.43 3f1sA1 GLU 231 HB2 0.02 -0.07 0.07 -0.04 2.09 2.07 3f1sA1 GLU 231 HB3 0.04 0.08 -0.19 -0.04 1.99 1.88 3f1sA1 GLU 231 HG2 0.12 0.12 -0.02 -0.04 2.34 2.52 3f1sA1 GLU 231 HG3 0.06 -0.03 -0.33 -0.04 2.34 2.00 3f1sA1 VAL 232 H 0.01 0.13 0.11 -0.55 8.24 7.94 3f1sA1 VAL 232 HA 0.01 0.21 0.50 -0.75 4.13 4.09 3f1sA1 VAL 232 HB -0.00 -0.03 0.15 -0.04 2.12 2.20 3f1sA1 VAL 232 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.72 3f1sA1 VAL 232 HG23 -0.00 -0.00 -0.04 -0.04 0.95 0.87 3f1sA1 ASP 233 H 0.02 0.67 0.42 -0.55 8.40 8.96 3f1sA1 ASP 233 HA -0.01 0.12 0.89 -0.75 4.63 4.88 3f1sA1 ASP 233 HB2 0.03 0.05 0.03 -0.04 2.71 2.78 3f1sA1 ASP 233 HB3 -0.02 0.04 0.08 -0.04 2.70 2.76 3f1sA1 THR 234 H -0.04 0.09 0.16 -0.55 8.28 7.94 3f1sA1 THR 234 HA -0.03 0.16 0.68 -0.75 4.39 4.45 3f1sA1 THR 234 HB -0.18 -0.00 0.04 -0.04 4.32 4.14 3f1sA1 THR 234 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.11 3f1sA1 PHE 235 H 0.01 0.63 0.44 -0.55 8.34 8.87 3f1sA1 PHE 235 HA -0.09 0.26 0.81 -0.75 4.62 4.85 3f1sA1 PHE 235 HB2 -0.04 0.03 -0.16 -0.04 3.15 2.93 3f1sA1 PHE 235 HB3 -0.05 -0.08 0.01 -0.04 3.06 2.90 3f1sA1 PHE 235 HD2 -0.00 -0.04 -0.28 -0.04 7.28 6.92 3f1sA1 PHE 235 HE2 0.05 0.19 -0.25 -0.04 7.38 7.33 3f1sA1 PHE 235 HZ 0.07 0.03 -0.58 -0.04 7.32 6.81 3f1sA1 HIS 236 H -0.44 0.76 0.27 -0.55 8.41 8.46 3f1sA1 HIS 236 HA -0.04 0.09 0.88 -0.75 4.63 4.81 3f1sA1 HIS 236 HB2 -0.23 0.02 0.27 -0.04 3.26 3.28 3f1sA1 HIS 236 HB3 -0.10 0.07 0.02 -0.04 3.20 3.15 3f1sA1 HIS 236 HD2 -0.18 0.19 0.06 -0.04 6.97 6.99 3f1sA1 HIS 236 HE1 -0.05 -0.04 -0.05 -0.04 7.75 7.56 3f1sA1 LEU 237 H 0.13 0.23 0.29 -0.55 8.37 8.46 3f1sA1 LEU 237 HA 0.23 0.17 0.59 -0.75 4.35 4.58 3f1sA1 LEU 237 HB2 0.10 -0.03 0.06 -0.04 1.64 1.73 3f1sA1 LEU 237 HB3 0.11 -0.05 0.04 -0.04 1.64 1.71 3f1sA1 LEU 237 HG 0.18 0.02 -0.02 -0.04 1.64 1.78 3f1sA1 LEU 237 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.84 3f1sA1 LEU 237 HD23 0.15 0.01 0.08 -0.04 0.89 1.08 3f1sA1 ASP 238 H 0.09 0.45 0.16 -0.55 8.40 8.55 3f1sA1 ASP 238 HA 0.05 0.21 0.25 -0.75 4.63 4.39 3f1sA1 ASP 238 HB2 0.09 -0.12 0.23 -0.04 2.71 2.87 3f1sA1 ASP 238 HB3 0.10 0.23 0.16 -0.04 2.70 3.16 3f1sA1 LYS 239 H -0.04 0.18 0.15 -0.55 8.42 8.16 3f1sA1 LYS 239 HA -0.17 0.14 0.35 -0.75 4.32 3.88 3f1sA1 LYS 239 HB2 -0.45 -0.03 0.10 -0.04 1.87 1.46 3f1sA1 LYS 239 HB3 -0.49 0.01 0.11 -0.04 1.79 1.38 3f1sA1 LYS 239 HG2 -0.16 0.05 0.05 -0.04 1.46 1.36 3f1sA1 LYS 239 HG3 -0.10 0.00 0.10 -0.04 1.46 1.43 3f1sA1 LYS 239 HD2 -0.11 -0.04 0.04 -0.04 1.69 1.54 3f1sA1 LYS 239 HD3 -0.13 -0.03 0.03 -0.04 1.68 1.51 3f1sA1 LYS 239 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 3f1sA1 LYS 239 HE3 -0.04 0.13 0.06 -0.04 2.99 3.10 3f1sA1 TYR 240 H 0.06 0.01 -0.39 -0.55 8.29 7.42 3f1sA1 TYR 240 HA 0.03 0.24 0.89 -0.75 4.56 4.97 3f1sA1 TYR 240 HB2 0.03 -0.01 0.00 -0.04 3.06 3.04 3f1sA1 TYR 240 HB3 0.02 0.01 0.16 -0.04 2.98 3.13 3f1sA1 TYR 240 HD2 0.02 0.01 -0.01 -0.04 7.15 7.12 3f1sA1 TYR 240 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 3f1sA1 LYS 241 H 0.09 0.47 -0.17 -0.55 8.42 8.26 3f1sA1 LYS 241 HA 0.08 0.14 0.87 -0.75 4.32 4.65 3f1sA1 LYS 241 HB2 0.11 -0.04 -0.30 -0.04 1.87 1.60 3f1sA1 LYS 241 HB3 0.09 -0.10 0.04 -0.04 1.79 1.78 3f1sA1 LYS 241 HG2 0.06 0.10 -0.01 -0.04 1.46 1.57 3f1sA1 LYS 241 HG3 0.06 0.04 0.05 -0.04 1.46 1.57 3f1sA1 LYS 241 HD2 0.07 -0.02 -0.07 -0.04 1.69 1.63 3f1sA1 LYS 241 HD3 0.05 0.01 -0.03 -0.04 1.68 1.68 3f1sA1 LYS 241 HE2 0.06 0.01 -0.04 -0.04 2.99 2.98 3f1sA1 LYS 241 HE3 0.08 -0.06 -0.09 -0.04 2.99 2.89 3f1sA1 THR 242 H 0.04 0.19 0.21 -0.55 8.28 8.17 3f1sA1 THR 242 HA -0.01 0.27 1.17 -0.75 4.39 5.07 3f1sA1 THR 242 HB -0.02 -0.03 -0.02 -0.04 4.32 4.20 3f1sA1 THR 242 HG23 -0.24 0.00 -0.02 -0.04 1.22 0.92 3f1sA1 ILE 243 H 0.02 0.65 0.45 -0.55 8.25 8.82 3f1sA1 ILE 243 HA 0.01 0.08 0.60 -0.75 4.18 4.12 3f1sA1 ILE 243 HB 0.04 0.00 -0.12 -0.04 1.89 1.78 3f1sA1 ILE 243 HG12 -0.00 0.16 0.10 -0.04 1.49 1.70 3f1sA1 ILE 243 HG13 0.01 -0.02 0.19 -0.04 1.21 1.34 3f1sA1 ILE 243 HG23 0.06 0.02 -0.16 -0.04 0.93 0.80 3f1sA1 ILE 243 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 3f1sA1 LYS 244 H -0.00 0.13 0.16 -0.55 8.42 8.15 3f1sA1 LYS 244 HA 0.00 0.26 0.84 -0.75 4.32 4.66 3f1sA1 LYS 244 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 3f1sA1 LYS 244 HB3 -0.01 0.04 -0.07 -0.04 1.79 1.71 3f1sA1 LYS 244 HG2 -0.01 -0.08 -0.08 -0.04 1.46 1.25 3f1sA1 LYS 244 HG3 -0.01 -0.00 -0.05 -0.04 1.46 1.36 3f1sA1 LYS 244 HD2 -0.01 0.07 -0.26 -0.04 1.69 1.44 3f1sA1 LYS 244 HD3 -0.02 0.02 -0.27 -0.04 1.68 1.36 3f1sA1 LYS 244 HE2 -0.02 -0.03 -0.11 -0.04 2.99 2.78 3f1sA1 LYS 244 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 3f1sA1 VAL 245 H 0.01 0.79 0.32 -0.55 8.24 8.81 3f1sA1 VAL 245 HA -0.03 0.16 0.78 -0.75 4.13 4.28 3f1sA1 VAL 245 HB -0.10 0.11 0.00 -0.04 2.12 2.09 3f1sA1 VAL 245 HG13 -0.16 -0.01 -0.35 -0.04 0.97 0.41 3f1sA1 VAL 245 HG23 0.01 0.02 -0.29 -0.04 0.95 0.65 3f1sA1 PRO 246 HA 0.00 0.07 0.48 -0.51 4.44 4.48 3f1sA1 PRO 246 HB2 -0.03 -0.03 0.06 -0.04 2.28 2.25 3f1sA1 PRO 246 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.98 3f1sA1 PRO 246 HG2 -0.02 0.06 0.06 -0.04 2.03 2.08 3f1sA1 PRO 246 HG3 -0.01 0.02 0.01 -0.04 2.03 2.00 3f1sA1 PRO 246 HD2 -0.04 0.18 0.19 -0.04 3.68 3.96 3f1sA1 PRO 246 HD3 -0.03 0.12 0.13 -0.04 3.65 3.83 3f1sA1 MET 247 H 0.03 0.66 0.29 -0.55 8.47 8.91 3f1sA1 MET 247 HA 0.00 0.09 0.78 -0.75 4.52 4.64 3f1sA1 MET 247 HB2 0.06 0.00 -0.07 -0.04 2.15 2.11 3f1sA1 MET 247 HB3 0.11 0.03 0.16 -0.04 2.03 2.29 3f1sA1 MET 247 HG2 0.17 -0.06 -0.13 -0.04 2.63 2.57 3f1sA1 MET 247 HG3 0.25 0.12 -0.24 -0.04 2.56 2.65 3f1sA1 MET 247 HE3 0.13 0.01 -0.17 -0.04 2.10 2.02 3f1sA1 MET 248 H -0.10 0.71 0.24 -0.55 8.47 8.77 3f1sA1 MET 248 HA 0.02 0.02 0.60 -0.75 4.52 4.40 3f1sA1 MET 248 HB2 -0.73 0.13 0.04 -0.04 2.15 1.55 3f1sA1 MET 248 HB3 -0.52 -0.06 -0.03 -0.04 2.03 1.38 3f1sA1 MET 248 HG2 -0.10 -0.07 -0.11 -0.04 2.63 2.30 3f1sA1 MET 248 HG3 -0.20 0.02 -0.06 -0.04 2.56 2.28 3f1sA1 MET 248 HE3 -0.47 0.04 -0.35 -0.04 2.10 1.28 3f1sA1 TYR 249 H 0.21 0.13 0.10 -0.55 8.29 8.19 3f1sA1 TYR 249 HA -0.31 0.31 1.05 -0.75 4.56 4.86 3f1sA1 TYR 249 HB2 -0.07 0.09 -0.05 -0.04 3.06 2.99 3f1sA1 TYR 249 HB3 0.06 -0.07 0.04 -0.04 2.98 2.98 3f1sA1 TYR 249 HD2 -0.94 -0.03 -0.09 -0.04 7.15 6.05 3f1sA1 TYR 249 HE2 -0.45 -0.03 -0.09 -0.04 6.85 6.24 3f1sA1 GLY 250 H -0.71 0.62 0.35 -0.55 8.43 8.15 3f1sA1 GLY 250 HA2 -0.36 0.12 0.95 -0.51 4.01 4.21 3f1sA1 GLY 250 HA3 -0.40 0.07 0.27 -0.51 4.01 3.44 3f1sA1 ALA 251 H -0.29 0.27 0.19 -0.55 8.40 8.03 3f1sA1 ALA 251 HA -0.22 0.29 1.03 -0.75 4.34 4.68 3f1sA1 ALA 251 HB3 -0.20 -0.01 0.02 -0.04 1.41 1.18 3f1sA1 GLY 252 H 0.03 0.61 0.30 -0.55 8.43 8.83 3f1sA1 GLY 252 HA2 -0.09 -0.02 0.20 -0.51 4.01 3.58 3f1sA1 GLY 252 HA3 -0.20 0.14 0.82 -0.51 4.01 4.25 3f1sA1 LYS 253 H -0.26 0.11 0.14 -0.55 8.42 7.85 3f1sA1 LYS 253 HA -0.09 0.17 0.42 -0.75 4.32 4.07 3f1sA1 LYS 253 HB2 -0.21 -0.00 0.14 -0.04 1.87 1.75 3f1sA1 LYS 253 HB3 -0.13 0.02 -0.09 -0.04 1.79 1.54 3f1sA1 LYS 253 HG2 -0.07 -0.01 -0.15 -0.04 1.46 1.19 3f1sA1 LYS 253 HG3 -0.10 -0.07 0.00 -0.04 1.46 1.25 3f1sA1 LYS 253 HD2 -0.09 0.01 -0.00 -0.04 1.69 1.56 3f1sA1 LYS 253 HD3 -0.07 0.02 -0.06 -0.04 1.68 1.53 3f1sA1 LYS 253 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.87 3f1sA1 LYS 253 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 3f1sA1 PHE 254 H 0.05 0.60 0.38 -0.55 8.34 8.81 3f1sA1 PHE 254 HA -0.10 0.12 0.80 -0.75 4.62 4.69 3f1sA1 PHE 254 HB2 -0.12 -0.01 -0.01 -0.04 3.15 2.97 3f1sA1 PHE 254 HB3 -0.12 0.09 -0.01 -0.04 3.06 2.97 3f1sA1 PHE 254 HD2 -0.19 0.17 -0.10 -0.04 7.28 7.12 3f1sA1 PHE 254 HE2 -0.36 -0.06 -0.27 -0.04 7.38 6.65 3f1sA1 PHE 254 HZ -0.51 0.01 -0.20 -0.04 7.32 6.58 3f1sA1 ALA 255 H 0.08 0.19 0.19 -0.55 8.40 8.31 3f1sA1 ALA 255 HA 0.04 0.23 0.78 -0.75 4.34 4.64 3f1sA1 ALA 255 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 3f1sA1 SER 256 H 0.04 0.65 0.41 -0.55 8.46 9.02 3f1sA1 SER 256 HA 0.03 0.19 0.71 -0.75 4.49 4.67 3f1sA1 SER 256 HB2 0.03 0.00 0.14 -0.04 3.95 4.08 3f1sA1 SER 256 HB3 0.01 0.02 -0.11 -0.04 3.93 3.80 3f1sA1 THR 257 H 0.03 0.55 0.41 -0.55 8.28 8.72 3f1sA1 THR 257 HA 0.08 0.13 0.53 -0.75 4.39 4.38 3f1sA1 THR 257 HB 0.06 0.10 -0.28 -0.04 4.32 4.16 3f1sA1 THR 257 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 3f1sA1 PHE 258 H 0.11 0.26 0.12 -0.55 8.34 8.28 3f1sA1 PHE 258 HA -0.24 0.26 1.06 -0.75 4.62 4.94 3f1sA1 PHE 258 HB2 -0.13 0.02 -0.12 -0.04 3.15 2.88 3f1sA1 PHE 258 HB3 -0.08 -0.01 0.09 -0.04 3.06 3.02 3f1sA1 PHE 258 HD2 -0.65 -0.01 -0.23 -0.04 7.28 6.34 3f1sA1 PHE 258 HE2 -0.22 -0.00 -0.24 -0.04 7.38 6.88 3f1sA1 PHE 258 HZ -0.09 -0.01 -0.10 -0.04 7.32 7.08 3f1sA1 ASP 259 H -0.50 0.60 0.21 -0.55 8.40 8.16 3f1sA1 ASP 259 HA -0.13 0.09 0.64 -0.75 4.63 4.47 3f1sA1 ASP 259 HB2 0.02 0.12 0.07 -0.04 2.71 2.87 3f1sA1 ASP 259 HB3 -0.12 -0.09 0.16 -0.04 2.70 2.61 3f1sA1 LYS 260 H -0.19 0.22 0.23 -0.55 8.42 8.14 3f1sA1 LYS 260 HA -0.34 0.13 0.40 -0.75 4.32 3.75 3f1sA1 LYS 260 HB2 -0.07 -0.02 0.05 -0.04 1.87 1.79 3f1sA1 LYS 260 HB3 -0.01 0.03 0.08 -0.04 1.79 1.86 3f1sA1 LYS 260 HG2 0.14 0.03 -0.01 -0.04 1.46 1.59 3f1sA1 LYS 260 HG3 -0.01 0.05 0.15 -0.04 1.46 1.61 3f1sA1 LYS 260 HD2 0.06 0.03 0.04 -0.04 1.69 1.78 3f1sA1 LYS 260 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 3f1sA1 LYS 260 HE2 0.06 -0.00 0.01 -0.04 2.99 3.02 3f1sA1 LYS 260 HE3 0.08 -0.01 0.02 -0.04 2.99 3.04 3f1sA1 ASN 261 H -0.20 -0.01 -0.13 -0.55 8.53 7.64 3f1sA1 ASN 261 HA -0.22 0.17 0.59 -0.75 4.76 4.54 3f1sA1 ASN 261 HB2 -0.28 0.01 0.08 -0.04 2.88 2.65 3f1sA1 ASN 261 HB3 -0.50 -0.10 0.12 -0.04 2.79 2.27 3f1sA1 ASN 261 HD21 -1.00 0.03 -0.07 -0.04 7.03 5.96 3f1sA1 ASN 261 HD22 -1.27 -0.04 -0.03 -0.04 7.74 6.36 3f1sA1 PHE 262 H -0.20 0.01 -0.08 -0.55 8.34 7.52 3f1sA1 PHE 262 HA -0.11 0.17 0.41 -0.75 4.62 4.34 3f1sA1 PHE 262 HB2 0.01 -0.05 -0.03 -0.04 3.15 3.04 3f1sA1 PHE 262 HB3 -0.02 0.04 0.01 -0.04 3.06 3.04 3f1sA1 PHE 262 HD2 -0.07 0.01 -0.04 -0.04 7.28 7.14 3f1sA1 PHE 262 HE2 -0.68 0.01 -0.04 -0.04 7.38 6.63 3f1sA1 PHE 262 HZ -0.20 0.03 -0.02 -0.04 7.32 7.09 3f1sA1 ARG 263 H -0.22 0.15 -0.51 -0.55 8.46 7.33 3f1sA1 ARG 263 HA -0.31 0.10 0.26 -0.75 4.34 3.64 3f1sA1 ARG 263 HB2 0.04 0.20 -0.05 -0.04 1.90 2.05 3f1sA1 ARG 263 HB3 0.09 -0.12 0.18 -0.04 1.80 1.91 3f1sA1 ARG 263 HG2 -0.04 0.16 -0.32 -0.04 1.67 1.44 3f1sA1 ARG 263 HG3 0.03 -0.03 -0.12 -0.04 1.67 1.50 3f1sA1 ARG 263 HD2 0.07 -0.05 -0.02 -0.04 3.22 3.18 3f1sA1 ARG 263 HD3 0.19 -0.07 -0.00 -0.04 3.22 3.30 3f1sA1 CYS 264 H -0.41 0.19 0.05 -0.55 8.50 7.79 3f1sA1 CYS 264 HA 0.03 0.23 0.98 -0.75 4.58 5.07 3f1sA1 CYS 264 HB2 -0.07 0.07 -0.27 -0.04 2.97 2.67 3f1sA1 CYS 264 HB3 0.01 0.04 -0.29 -0.04 2.97 2.69 3f1sA1 HIS 265 H 0.16 0.85 0.35 -0.55 8.41 9.22 3f1sA1 HIS 265 HA 0.08 0.17 0.99 -0.75 4.63 5.11 3f1sA1 HIS 265 HB2 0.02 0.01 0.17 -0.04 3.26 3.42 3f1sA1 HIS 265 HB3 0.01 0.03 0.03 -0.04 3.20 3.22 3f1sA1 HIS 265 HD2 0.10 0.07 -0.06 -0.04 6.97 7.03 3f1sA1 HIS 265 HE1 -0.34 -0.01 -0.06 -0.04 7.75 7.30 3f1sA1 VAL 266 H -0.06 0.69 0.37 -0.55 8.24 8.69 3f1sA1 VAL 266 HA -0.14 0.36 1.03 -0.75 4.13 4.62 3f1sA1 VAL 266 HB -0.28 -0.04 0.05 -0.04 2.12 1.81 3f1sA1 VAL 266 HG13 -0.02 -0.00 -0.22 -0.04 0.97 0.69 3f1sA1 VAL 266 HG23 -1.38 -0.01 -0.27 -0.04 0.95 -0.76 3f1sA1 LEU 267 H -0.01 0.60 0.32 -0.55 8.37 8.73 3f1sA1 LEU 267 HA -0.01 0.22 1.04 -0.75 4.35 4.85 3f1sA1 LEU 267 HB2 -0.09 -0.03 -0.10 -0.04 1.64 1.38 3f1sA1 LEU 267 HB3 -0.11 -0.01 0.10 -0.04 1.64 1.58 3f1sA1 LEU 267 HG -0.19 0.03 -0.46 -0.04 1.64 0.99 3f1sA1 LEU 267 HD13 -0.18 0.04 -0.08 -0.04 0.93 0.67 3f1sA1 LEU 267 HD23 -0.37 -0.02 -0.13 -0.04 0.89 0.33 3f1sA1 LYS 268 H 0.04 0.65 0.32 -0.55 8.42 8.87 3f1sA1 LYS 268 HA 0.09 0.18 0.87 -0.75 4.32 4.71 3f1sA1 LYS 268 HB2 0.07 -0.01 0.21 -0.04 1.87 2.09 3f1sA1 LYS 268 HB3 0.08 -0.04 -0.04 -0.04 1.79 1.75 3f1sA1 LYS 268 HG2 0.12 -0.01 -0.12 -0.04 1.46 1.41 3f1sA1 LYS 268 HG3 0.08 -0.00 -0.16 -0.04 1.46 1.34 3f1sA1 LYS 268 HD2 0.08 0.04 -0.10 -0.04 1.69 1.66 3f1sA1 LYS 268 HD3 0.06 -0.04 -0.06 -0.04 1.68 1.60 3f1sA1 LYS 268 HE2 0.07 -0.02 -0.09 -0.04 2.99 2.91 3f1sA1 LYS 268 HE3 0.09 -0.01 -0.12 -0.04 2.99 2.91 3f1sA1 LEU 269 H 0.07 0.89 0.30 -0.55 8.37 9.09 3f1sA1 LEU 269 HA -0.00 0.20 0.87 -0.75 4.35 4.66 3f1sA1 LEU 269 HB2 -0.01 -0.05 0.19 -0.04 1.64 1.72 3f1sA1 LEU 269 HB3 -0.52 0.02 0.04 -0.04 1.64 1.13 3f1sA1 LEU 269 HG -0.32 -0.01 -0.31 -0.04 1.64 0.96 3f1sA1 LEU 269 HD13 -1.04 -0.01 -0.12 -0.04 0.93 -0.27 3f1sA1 LEU 269 HD23 -0.44 0.05 -0.09 -0.04 0.89 0.37 3f1sA1 PRO 270 HA 0.15 0.03 0.65 -0.51 4.44 4.76 3f1sA1 PRO 270 HB2 0.07 -0.01 -0.01 -0.04 2.28 2.29 3f1sA1 PRO 270 HB3 0.08 0.02 0.07 -0.04 2.02 2.15 3f1sA1 PRO 270 HG2 -0.02 0.03 0.06 -0.04 2.03 2.07 3f1sA1 PRO 270 HG3 0.03 0.03 0.00 -0.04 2.03 2.05 3f1sA1 PRO 270 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 3f1sA1 PRO 270 HD3 0.06 0.32 -0.07 -0.04 3.65 3.91 3f1sA1 TYR 271 H 0.28 0.84 0.50 -0.55 8.29 9.36 3f1sA1 TYR 271 HA 0.14 0.11 0.92 -0.75 4.56 4.98 3f1sA1 TYR 271 HB2 0.11 -0.01 -0.02 -0.04 3.06 3.10 3f1sA1 TYR 271 HB3 0.06 0.17 0.07 -0.04 2.98 3.23 3f1sA1 TYR 271 HD2 -0.13 -0.03 -0.41 -0.04 7.15 6.55 3f1sA1 TYR 271 HE2 -0.55 0.02 -0.18 -0.04 6.85 6.09 3f1sA1 GLN 272 H 0.19 0.78 0.25 -0.55 8.47 9.14 3f1sA1 GLN 272 HA 0.09 -0.01 0.67 -0.75 4.36 4.36 3f1sA1 GLN 272 HB2 0.07 0.07 0.07 -0.04 2.15 2.33 3f1sA1 GLN 272 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 3f1sA1 GLN 272 HG2 0.04 -0.12 0.04 -0.04 2.40 2.32 3f1sA1 GLN 272 HG3 0.04 -0.01 0.08 -0.04 2.39 2.46 3f1sA1 GLN 272 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 3f1sA1 GLN 272 HE22 0.02 -0.03 0.03 -0.04 7.69 7.67 3f1sA1 GLY 273 H 0.06 0.11 0.15 -0.55 8.43 8.20 3f1sA1 GLY 273 HA2 0.04 -0.01 0.29 -0.51 4.01 3.81 3f1sA1 GLY 273 HA3 0.05 0.16 0.44 -0.51 4.01 4.15 3f1sA1 ASN 274 H 0.07 0.11 -0.04 -0.55 8.53 8.13 3f1sA1 ASN 274 HA 0.06 0.06 0.31 -0.75 4.76 4.44 3f1sA1 ASN 274 HB2 0.03 -0.03 -0.20 -0.04 2.88 2.63 3f1sA1 ASN 274 HB3 0.02 0.18 0.05 -0.04 2.79 3.00 3f1sA1 ASN 274 HD21 0.02 0.02 -0.01 -0.04 7.03 7.01 3f1sA1 ASN 274 HD22 0.03 0.04 0.04 -0.04 7.74 7.80 3f1sA1 ALA 275 H 0.15 0.28 -0.17 -0.55 8.40 8.11 3f1sA1 ALA 275 HA 0.13 0.19 0.92 -0.75 4.34 4.83 3f1sA1 ALA 275 HB3 0.08 0.02 -0.11 -0.04 1.41 1.36 3f1sA1 THR 276 H 0.26 0.60 0.30 -0.55 8.28 8.89 3f1sA1 THR 276 HA 0.28 0.11 0.99 -0.75 4.39 5.02 3f1sA1 THR 276 HB 0.22 -0.02 -0.06 -0.04 4.32 4.41 3f1sA1 THR 276 HG23 0.19 -0.01 -0.44 -0.04 1.22 0.91 3f1sA1 MET 277 H 0.24 0.68 0.24 -0.55 8.47 9.09 3f1sA1 MET 277 HA 0.39 0.29 1.05 -0.75 4.52 5.49 3f1sA1 MET 277 HB2 0.53 -0.05 0.02 -0.04 2.15 2.61 3f1sA1 MET 277 HB3 0.35 0.04 0.16 -0.04 2.03 2.54 3f1sA1 MET 277 HG2 0.35 0.02 -0.47 -0.04 2.63 2.48 3f1sA1 MET 277 HG3 0.53 -0.04 -0.13 -0.04 2.56 2.88 3f1sA1 MET 277 HE3 0.29 -0.01 -0.14 -0.04 2.10 2.19 3f1sA1 LEU 278 H 0.34 0.73 0.37 -0.55 8.37 9.26 3f1sA1 LEU 278 HA 0.19 0.27 0.88 -0.75 4.35 4.93 3f1sA1 LEU 278 HB2 0.36 -0.06 0.15 -0.04 1.64 2.05 3f1sA1 LEU 278 HB3 0.28 -0.00 -0.10 -0.04 1.64 1.77 3f1sA1 LEU 278 HG 0.37 -0.01 -0.14 -0.04 1.64 1.82 3f1sA1 LEU 278 HD13 0.43 -0.01 -0.11 -0.04 0.93 1.20 3f1sA1 LEU 278 HD23 0.18 0.01 -0.18 -0.04 0.89 0.87 3f1sA1 VAL 279 H 0.09 0.69 0.30 -0.55 8.24 8.77 3f1sA1 VAL 279 HA 0.35 0.27 1.03 -0.75 4.13 5.02 3f1sA1 VAL 279 HB -0.07 -0.04 0.12 -0.04 2.12 2.08 3f1sA1 VAL 279 HG13 0.07 0.01 -0.18 -0.04 0.97 0.83 3f1sA1 VAL 279 HG23 -0.07 0.01 -0.19 -0.04 0.95 0.66 3f1sA1 VAL 280 H 0.33 0.70 0.26 -0.55 8.24 8.98 3f1sA1 VAL 280 HA -0.04 0.31 1.03 -0.75 4.13 4.69 3f1sA1 VAL 280 HB 0.23 -0.08 0.14 -0.04 2.12 2.37 3f1sA1 VAL 280 HG13 -0.14 -0.01 -0.18 -0.04 0.97 0.60 3f1sA1 VAL 280 HG23 0.14 0.00 -0.25 -0.04 0.95 0.81 3f1sA1 LEU 281 H 0.05 0.78 0.31 -0.55 8.37 8.96 3f1sA1 LEU 281 HA 0.18 0.19 1.03 -0.75 4.35 5.00 3f1sA1 LEU 281 HB2 0.08 -0.00 -0.11 -0.04 1.64 1.56 3f1sA1 LEU 281 HB3 0.11 -0.09 0.12 -0.04 1.64 1.74 3f1sA1 LEU 281 HG 0.10 0.12 -0.23 -0.04 1.64 1.58 3f1sA1 LEU 281 HD13 0.09 -0.01 0.02 -0.04 0.93 0.99 3f1sA1 LEU 281 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 3f1sA1 MET 282 H 0.15 0.22 0.17 -0.55 8.47 8.46 3f1sA1 MET 282 HA 0.10 0.05 0.59 -0.75 4.52 4.50 3f1sA1 MET 282 HB2 0.17 -0.05 0.03 -0.04 2.15 2.26 3f1sA1 MET 282 HB3 0.13 0.09 -0.10 -0.04 2.03 2.11 3f1sA1 MET 282 HG2 0.11 -0.17 -0.36 -0.04 2.63 2.17 3f1sA1 MET 282 HG3 0.09 0.09 0.03 -0.04 2.56 2.73 3f1sA1 MET 282 HE3 0.14 -0.03 -0.08 -0.04 2.10 2.09 3f1sA1 GLU 283 H 0.12 0.65 0.39 -0.55 8.60 9.21 3f1sA1 GLU 283 HA 0.14 0.05 0.48 -0.75 4.29 4.20 3f1sA1 GLU 283 HB2 0.16 0.33 0.24 -0.04 2.09 2.78 3f1sA1 GLU 283 HB3 0.09 -0.11 -0.01 -0.04 1.99 1.93 3f1sA1 GLU 283 HG2 0.08 -0.12 0.10 -0.04 2.34 2.36 3f1sA1 GLU 283 HG3 0.19 0.03 0.02 -0.04 2.34 2.54 3f1sA1 LYS 284 H 0.03 0.09 0.16 -0.55 8.42 8.16 3f1sA1 LYS 284 HA -0.02 0.15 0.12 -0.75 4.32 3.82 3f1sA1 LYS 284 HB2 -0.03 -0.06 0.16 -0.04 1.87 1.90 3f1sA1 LYS 284 HB3 -0.08 0.03 0.01 -0.04 1.79 1.71 3f1sA1 LYS 284 HG2 -0.08 0.07 0.07 -0.04 1.46 1.48 3f1sA1 LYS 284 HG3 -0.03 -0.02 0.12 -0.04 1.46 1.49 3f1sA1 LYS 284 HD2 -0.06 -0.03 0.04 -0.04 1.69 1.60 3f1sA1 LYS 284 HD3 -0.13 0.01 0.02 -0.04 1.68 1.54 3f1sA1 LYS 284 HE2 -0.10 0.04 0.02 -0.04 2.99 2.91 3f1sA1 LYS 284 HE3 -0.07 -0.01 0.03 -0.04 2.99 2.90 3f1sA1 MET 285 H 0.01 0.03 -0.12 -0.55 8.47 7.84 3f1sA1 MET 285 HA -0.02 0.14 0.60 -0.75 4.52 4.50 3f1sA1 GLY 286 H 0.04 0.52 -0.38 -0.55 8.43 8.06 3f1sA1 GLY 286 HA2 0.05 0.08 0.60 -0.51 4.01 4.23 3f1sA1 GLY 286 HA3 0.07 0.05 0.20 -0.51 4.01 3.81 3f1sA1 ASP 287 H 0.06 0.17 0.11 -0.55 8.40 8.19 3f1sA1 ASP 287 HA 0.03 0.18 0.75 -0.75 4.63 4.84 3f1sA1 ASP 287 HB2 0.02 0.10 0.06 -0.04 2.71 2.85 3f1sA1 ASP 287 HB3 0.03 -0.01 0.22 -0.04 2.70 2.89 3f1sA1 HIS 288 H 0.23 0.34 0.14 -0.55 8.41 8.57 3f1sA1 HIS 288 HA 0.15 0.05 0.42 -0.75 4.63 4.50 3f1sA1 HIS 288 HB2 0.13 0.00 -0.05 -0.04 3.26 3.30 3f1sA1 HIS 288 HB3 0.10 0.15 0.08 -0.04 3.20 3.48 3f1sA1 HIS 288 HD2 -0.07 0.02 -0.18 -0.04 6.97 6.69 3f1sA1 HIS 288 HE1 0.04 0.06 0.11 -0.04 7.75 7.91 3f1sA1 LEU 289 H -0.57 0.10 -0.18 -0.55 8.37 7.18 3f1sA1 LEU 289 HA 0.08 0.12 0.37 -0.75 4.35 4.16 3f1sA1 LEU 289 HB2 -0.14 -0.05 0.01 -0.04 1.64 1.42 3f1sA1 LEU 289 HB3 -0.04 0.06 0.01 -0.04 1.64 1.63 3f1sA1 LEU 289 HG -0.62 -0.07 0.06 -0.04 1.64 0.97 3f1sA1 LEU 289 HD13 -0.04 0.02 0.03 -0.04 0.93 0.90 3f1sA1 LEU 289 HD23 0.08 0.05 -0.01 -0.04 0.89 0.96 3f1sA1 ALA 290 H -0.01 0.21 -0.38 -0.55 8.40 7.68 3f1sA1 ALA 290 HA 0.04 0.06 0.36 -0.75 4.34 4.04 3f1sA1 ALA 290 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 3f1sA1 LEU 291 H 0.06 0.37 -0.31 -0.55 8.37 7.94 3f1sA1 LEU 291 HA -0.01 0.03 0.31 -0.75 4.35 3.93 3f1sA1 LEU 291 HB2 0.02 0.02 0.04 -0.04 1.64 1.68 3f1sA1 LEU 291 HB3 -0.02 0.16 0.02 -0.04 1.64 1.76 3f1sA1 LEU 291 HG -0.11 -0.04 -0.16 -0.04 1.64 1.28 3f1sA1 LEU 291 HD13 -0.40 -0.01 -0.04 -0.04 0.93 0.44 3f1sA1 LEU 291 HD23 0.10 0.00 -0.12 -0.04 0.89 0.83 3f1sA1 GLU 292 H -0.01 0.36 -0.38 -0.55 8.60 8.02 3f1sA1 GLU 292 HA -0.14 -0.01 0.28 -0.75 4.29 3.66 3f1sA1 GLU 292 HB2 -0.01 0.20 0.07 -0.04 2.09 2.31 3f1sA1 GLU 292 HB3 -0.02 -0.01 -0.04 -0.04 1.99 1.88 3f1sA1 GLU 292 HG2 -0.08 -0.05 -0.02 -0.04 2.34 2.14 3f1sA1 GLU 292 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 3f1sA1 ASP 293 H -0.07 0.28 -0.31 -0.55 8.40 7.76 3f1sA1 ASP 293 HA -0.16 0.10 0.52 -0.75 4.63 4.33 3f1sA1 ASP 293 HB2 -0.29 0.13 0.06 -0.04 2.71 2.56 3f1sA1 ASP 293 HB3 -0.44 -0.04 0.02 -0.04 2.70 2.20 3f1sA1 TYR 294 H -0.06 0.52 -0.29 -0.55 8.29 7.91 3f1sA1 TYR 294 HA -0.11 0.15 0.76 -0.75 4.56 4.60 3f1sA1 TYR 294 HB2 -0.62 0.09 0.05 -0.04 3.06 2.54 3f1sA1 TYR 294 HB3 -0.28 -0.11 0.10 -0.04 2.98 2.65 3f1sA1 TYR 294 HD2 -0.01 0.04 -0.00 -0.04 7.15 7.13 3f1sA1 TYR 294 HE2 0.08 0.00 -0.05 -0.04 6.85 6.85 3f1sA1 LEU 295 H -0.20 0.35 -0.26 -0.55 8.37 7.71 3f1sA1 LEU 295 HA -0.48 -0.06 0.42 -0.75 4.35 3.48 3f1sA1 LEU 295 HB2 -0.34 0.20 0.17 -0.04 1.64 1.63 3f1sA1 LEU 295 HB3 -1.14 -0.06 -0.04 -0.04 1.64 0.36 3f1sA1 LEU 295 HG -0.23 0.16 -0.17 -0.04 1.64 1.35 3f1sA1 LEU 295 HD13 -0.23 -0.00 -0.07 -0.04 0.93 0.59 3f1sA1 LEU 295 HD23 -0.18 -0.02 -0.11 -0.04 0.89 0.53 3f1sA1 THR 296 H -0.47 0.16 0.30 -0.55 8.28 7.71 3f1sA1 THR 296 HA -0.06 0.26 0.81 -0.75 4.39 4.65 3f1sA1 THR 296 HB -0.03 -0.10 0.12 -0.04 4.32 4.27 3f1sA1 THR 296 HG23 -0.06 0.09 -0.25 -0.04 1.22 0.96 3f1sA1 THR 297 H 0.17 0.25 0.12 -0.55 8.28 8.27 3f1sA1 THR 297 HA 0.24 0.11 0.46 -0.75 4.39 4.45 3f1sA1 THR 297 HB 0.08 -0.03 0.14 -0.04 4.32 4.47 3f1sA1 THR 297 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 3f1sA1 ASP 298 H -0.02 0.11 -0.14 -0.55 8.40 7.80 3f1sA1 ASP 298 HA -0.05 0.11 0.37 -0.75 4.63 4.30 3f1sA1 ASP 298 HB2 -0.05 -0.01 0.06 -0.04 2.71 2.67 3f1sA1 ASP 298 HB3 -0.05 0.05 -0.06 -0.04 2.70 2.60 3f1sA1 LEU 299 H -0.22 0.09 -0.24 -0.55 8.37 7.46 3f1sA1 LEU 299 HA -0.35 0.05 0.41 -0.75 4.35 3.70 3f1sA1 LEU 299 HB2 -0.29 0.06 0.14 -0.04 1.64 1.52 3f1sA1 LEU 299 HB3 -0.61 0.02 0.17 -0.04 1.64 1.18 3f1sA1 LEU 299 HG -1.74 -0.02 -0.20 -0.04 1.64 -0.36 3f1sA1 LEU 299 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 3f1sA1 LEU 299 HD23 -0.36 0.04 -0.07 -0.04 0.89 0.45 3f1sA1 VAL 300 H -0.39 0.46 -0.14 -0.55 8.24 7.62 3f1sA1 VAL 300 HA -0.41 0.02 0.34 -0.75 4.13 3.32 3f1sA1 VAL 300 HB 0.04 0.11 0.12 -0.04 2.12 2.35 3f1sA1 VAL 300 HG13 0.23 -0.00 -0.15 -0.04 0.97 1.01 3f1sA1 VAL 300 HG23 0.04 0.03 -0.03 -0.04 0.95 0.95 3f1sA1 GLU 301 H -0.10 0.51 -0.16 -0.55 8.60 8.30 3f1sA1 GLU 301 HA -0.02 0.02 0.39 -0.75 4.29 3.92 3f1sA1 GLU 301 HB2 -0.05 0.08 0.14 -0.04 2.09 2.22 3f1sA1 GLU 301 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 3f1sA1 GLU 301 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.25 3f1sA1 GLU 301 HG3 -0.03 0.12 0.06 -0.04 2.34 2.44 3f1sA1 THR 302 H -0.14 0.50 -0.19 -0.55 8.28 7.91 3f1sA1 THR 302 HA 0.00 0.02 0.41 -0.75 4.39 4.07 3f1sA1 THR 302 HB -0.00 -0.05 0.03 -0.04 4.32 4.26 3f1sA1 THR 302 HG23 -0.07 0.12 0.04 -0.04 1.22 1.27 3f1sA1 TRP 303 H -0.07 0.51 -0.16 -0.55 7.97 7.71 3f1sA1 TRP 303 HA 0.02 -0.02 0.36 -0.75 4.62 4.23 3f1sA1 TRP 303 HB2 0.04 0.19 0.11 -0.04 3.23 3.53 3f1sA1 TRP 303 HB3 0.05 -0.05 -0.11 -0.04 3.23 3.07 3f1sA1 TRP 303 HD1 0.01 -0.04 -0.11 -0.04 7.22 7.05 3f1sA1 TRP 303 HE1 0.07 -0.11 -0.06 -0.04 10.20 10.05 3f1sA1 TRP 303 HE3 0.07 0.03 -0.09 -0.04 7.59 7.56 3f1sA1 TRP 303 HZ2 -0.05 -0.03 -0.12 -0.04 7.44 7.19 3f1sA1 TRP 303 HZ3 0.03 0.01 -0.14 -0.04 7.13 6.98 3f1sA1 TRP 303 HH2 -0.11 0.02 -0.14 -0.04 7.19 6.92 3f1sA1 LEU 304 H 0.18 0.53 -0.18 -0.55 8.37 8.35 3f1sA1 LEU 304 HA 0.14 -0.01 0.23 -0.75 4.35 3.95 3f1sA1 LEU 304 HB2 0.04 0.08 0.13 -0.04 1.64 1.85 3f1sA1 LEU 304 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.55 3f1sA1 LEU 304 HG 0.13 0.14 -0.06 -0.04 1.64 1.81 3f1sA1 LEU 304 HD13 -0.10 -0.02 -0.11 -0.04 0.93 0.66 3f1sA1 LEU 304 HD23 0.11 -0.02 -0.11 -0.04 0.89 0.83 3f1sA1 ARG 305 H 0.06 0.49 -0.15 -0.55 8.46 8.32 3f1sA1 ARG 305 HA 0.04 0.11 0.64 -0.75 4.34 4.37 3f1sA1 ARG 305 HB2 0.02 -0.05 0.13 -0.04 1.90 1.97 3f1sA1 ARG 305 HB3 0.02 -0.04 0.07 -0.04 1.80 1.81 3f1sA1 ARG 305 HG2 0.03 0.18 0.09 -0.04 1.67 1.93 3f1sA1 ARG 305 HG3 0.03 0.03 -0.16 -0.04 1.67 1.53 3f1sA1 ARG 305 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.13 3f1sA1 ARG 305 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 3f1sA1 ASN 306 H 0.10 0.33 -0.44 -0.55 8.53 7.97 3f1sA1 ASN 306 HA 0.05 0.12 0.82 -0.75 4.76 5.00 3f1sA1 ASN 306 HB2 0.13 0.06 0.08 -0.04 2.88 3.11 3f1sA1 ASN 306 HB3 0.08 -0.11 0.14 -0.04 2.79 2.86 3f1sA1 ASN 306 HD21 0.07 -0.12 -0.04 -0.04 7.03 6.90 3f1sA1 ASN 306 HD22 0.14 -0.10 -0.10 -0.04 7.74 7.65 3f1sA1 MET 307 H 0.07 0.22 -0.37 -0.55 8.47 7.85 3f1sA1 MET 307 HA 0.06 0.05 0.27 -0.75 4.52 4.15 3f1sA1 MET 307 HB2 0.05 0.09 0.06 -0.04 2.15 2.31 3f1sA1 MET 307 HB3 0.05 -0.12 -0.10 -0.04 2.03 1.81 3f1sA1 MET 307 HG2 0.10 0.17 -0.00 -0.04 2.63 2.85 3f1sA1 MET 307 HG3 0.08 -0.05 -0.02 -0.04 2.56 2.52 3f1sA1 MET 307 HE3 0.10 -0.04 -0.31 -0.04 2.10 1.80 3f1sA1 LYS 308 H 0.04 0.70 0.45 -0.55 8.42 9.06 3f1sA1 LYS 308 HA 0.02 0.11 0.77 -0.75 4.32 4.47 3f1sA1 LYS 308 HB2 0.03 -0.01 0.14 -0.04 1.87 1.99 3f1sA1 LYS 308 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 3f1sA1 LYS 308 HG2 0.03 0.15 -0.13 -0.04 1.46 1.46 3f1sA1 LYS 308 HG3 0.04 0.09 -0.02 -0.04 1.46 1.53 3f1sA1 LYS 308 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 3f1sA1 LYS 308 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 3f1sA1 LYS 308 HE2 0.03 -0.05 0.02 -0.04 2.99 2.94 3f1sA1 LYS 308 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 3f1sA1 THR 309 H 0.01 0.15 0.14 -0.55 8.28 8.03 3f1sA1 THR 309 HA 0.02 0.30 0.89 -0.75 4.39 4.85 3f1sA1 THR 309 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 3f1sA1 THR 309 HG23 -0.04 -0.01 -0.27 -0.04 1.22 0.85 3f1sA1 ARG 310 H 0.02 0.61 0.33 -0.55 8.46 8.87 3f1sA1 ARG 310 HA -0.01 0.03 0.48 -0.75 4.34 4.09 3f1sA1 ARG 310 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 3f1sA1 ARG 310 HB3 0.01 0.09 -0.10 -0.04 1.80 1.76 3f1sA1 ARG 310 HG2 0.02 0.04 -0.05 -0.04 1.67 1.64 3f1sA1 ARG 310 HG3 0.01 0.07 -0.19 -0.04 1.67 1.51 3f1sA1 ARG 310 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 3f1sA1 ARG 310 HD3 0.02 0.00 -0.21 -0.04 3.22 2.99 3f1sA1 ASN 311 H -0.01 0.11 0.14 -0.55 8.53 8.22 3f1sA1 ASN 311 HA -0.01 0.13 0.40 -0.75 4.76 4.52 3f1sA1 ASN 311 HB2 -0.01 -0.06 0.20 -0.04 2.88 2.96 3f1sA1 ASN 311 HB3 -0.02 0.00 -0.01 -0.04 2.79 2.72 3f1sA1 ASN 311 HD21 -0.06 -0.09 -0.09 -0.04 7.03 6.75 3f1sA1 ASN 311 HD22 -0.06 -0.06 -0.31 -0.04 7.74 7.27 3f1sA1 MET 312 H 0.06 0.71 0.41 -0.55 8.47 9.10 3f1sA1 MET 312 HA -0.01 0.10 0.69 -0.75 4.52 4.55 3f1sA1 MET 312 HB2 -0.04 0.05 -0.10 -0.04 2.15 2.02 3f1sA1 MET 312 HB3 0.00 -0.00 -0.33 -0.04 2.03 1.66 3f1sA1 MET 312 HG2 0.13 0.09 -0.01 -0.04 2.63 2.79 3f1sA1 MET 312 HG3 -0.06 -0.01 -0.38 -0.04 2.56 2.08 3f1sA1 MET 312 HE3 -0.11 0.02 -0.24 -0.04 2.10 1.72 3f1sA1 GLU 313 H -0.05 0.69 0.31 -0.55 8.60 9.00 3f1sA1 GLU 313 HA -0.30 0.28 1.10 -0.75 4.29 4.62 3f1sA1 GLU 313 HB2 0.04 0.01 0.14 -0.04 2.09 2.23 3f1sA1 GLU 313 HB3 -0.15 -0.00 0.02 -0.04 1.99 1.82 3f1sA1 GLU 313 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.22 3f1sA1 GLU 313 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.19 3f1sA1 VAL 314 H -0.56 0.77 0.36 -0.55 8.24 8.26 3f1sA1 VAL 314 HA -0.24 0.21 1.02 -0.75 4.13 4.36 3f1sA1 VAL 314 HB -0.71 -0.04 0.06 -0.04 2.12 1.39 3f1sA1 VAL 314 HG13 -0.34 0.00 -0.26 -0.04 0.97 0.33 3f1sA1 VAL 314 HG23 -0.89 -0.00 -0.24 -0.04 0.95 -0.23 3f1sA1 PHE 315 H 0.12 0.56 0.29 -0.55 8.34 8.76 3f1sA1 PHE 315 HA 0.03 0.40 1.04 -0.75 4.62 5.34 3f1sA1 PHE 315 HB2 -0.00 -0.12 0.20 -0.04 3.15 3.19 3f1sA1 PHE 315 HB3 0.03 0.03 -0.03 -0.04 3.06 3.06 3f1sA1 PHE 315 HD2 0.06 0.04 -0.15 -0.04 7.28 7.20 3f1sA1 PHE 315 HE2 0.08 0.02 -0.10 -0.04 7.38 7.34 3f1sA1 PHE 315 HZ 0.07 -0.02 -0.07 -0.04 7.32 7.25 3f1sA1 PHE 316 H 0.04 0.60 0.18 -0.55 8.34 8.60 3f1sA1 PHE 316 HA -0.13 0.18 0.85 -0.75 4.62 4.77 3f1sA1 PHE 316 HB2 -0.23 -0.04 -0.40 -0.04 3.15 2.44 3f1sA1 PHE 316 HB3 -0.56 -0.05 -0.11 -0.04 3.06 2.31 3f1sA1 PHE 316 HD2 -0.33 -0.02 -0.08 -0.04 7.28 6.82 3f1sA1 PHE 316 HE2 -0.24 -0.04 -0.10 -0.04 7.38 6.96 3f1sA1 PHE 316 HZ 0.27 -0.06 -0.12 -0.04 7.32 7.37 3f1sA1 PRO 317 HA -0.12 0.06 0.69 -0.51 4.44 4.56 3f1sA1 PRO 317 HB2 -0.09 0.18 -0.06 -0.04 2.28 2.27 3f1sA1 PRO 317 HB3 -0.05 -0.00 0.04 -0.04 2.02 1.97 3f1sA1 PRO 317 HG2 -0.17 -0.04 0.01 -0.04 2.03 1.80 3f1sA1 PRO 317 HG3 0.09 0.07 0.03 -0.04 2.03 2.18 3f1sA1 PRO 317 HD2 -0.86 0.02 0.21 -0.04 3.68 3.00 3f1sA1 PRO 317 HD3 -0.09 0.37 0.24 -0.04 3.65 4.13 3f1sA1 LYS 318 H -0.10 0.23 0.21 -0.55 8.42 8.20 3f1sA1 LYS 318 HA -0.14 0.09 0.59 -0.75 4.32 4.10 3f1sA1 LYS 318 HB2 -0.05 -0.01 0.11 -0.04 1.87 1.89 3f1sA1 LYS 318 HB3 -0.07 0.06 0.12 -0.04 1.79 1.86 3f1sA1 LYS 318 HG2 -0.06 -0.06 0.05 -0.04 1.46 1.35 3f1sA1 LYS 318 HG3 -0.07 -0.03 -0.03 -0.04 1.46 1.29 3f1sA1 LYS 318 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 3f1sA1 LYS 318 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 3f1sA1 LYS 318 HE2 -0.03 0.09 0.04 -0.04 2.99 3.06 3f1sA1 LYS 318 HE3 -0.01 -0.13 0.09 -0.04 2.99 2.90 3f1sA1 PHE 319 H -0.34 0.35 0.33 -0.55 8.34 8.13 3f1sA1 PHE 319 HA -0.08 0.19 0.35 -0.75 4.62 4.32 3f1sA1 PHE 319 HB2 -0.08 0.00 0.14 -0.04 3.15 3.17 3f1sA1 PHE 319 HB3 -0.12 0.13 -0.04 -0.04 3.06 2.99 3f1sA1 PHE 319 HD2 -0.12 0.14 -0.36 -0.04 7.28 6.89 3f1sA1 PHE 319 HE2 -0.13 -0.01 -0.17 -0.04 7.38 7.03 3f1sA1 PHE 319 HZ -0.49 -0.04 -0.18 -0.04 7.32 6.57 3f1sA1 LYS 320 H 0.15 0.38 0.16 -0.55 8.42 8.55 3f1sA1 LYS 320 HA 0.00 0.23 0.87 -0.75 4.32 4.67 3f1sA1 LYS 320 HB2 -0.03 -0.02 -0.04 -0.04 1.87 1.74 3f1sA1 LYS 320 HB3 0.02 -0.04 0.04 -0.04 1.79 1.76 3f1sA1 LYS 320 HG2 0.02 0.04 -0.19 -0.04 1.46 1.29 3f1sA1 LYS 320 HG3 -0.03 0.03 0.04 -0.04 1.46 1.46 3f1sA1 LYS 320 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 3f1sA1 LYS 320 HD3 -0.00 -0.04 -0.09 -0.04 1.68 1.50 3f1sA1 LYS 320 HE2 0.00 0.02 -0.11 -0.04 2.99 2.86 3f1sA1 LYS 320 HE3 -0.02 0.00 -0.09 -0.04 2.99 2.85 3f1sA1 LEU 321 H 0.15 0.65 0.34 -0.55 8.37 8.97 3f1sA1 LEU 321 HA 0.09 0.19 0.95 -0.75 4.35 4.83 3f1sA1 LEU 321 HB2 0.23 -0.08 0.06 -0.04 1.64 1.81 3f1sA1 LEU 321 HB3 0.14 0.04 -0.02 -0.04 1.64 1.76 3f1sA1 LEU 321 HG 0.35 -0.04 -0.23 -0.04 1.64 1.67 3f1sA1 LEU 321 HD13 0.30 -0.02 -0.17 -0.04 0.93 1.00 3f1sA1 LEU 321 HD23 0.00 0.03 0.01 -0.04 0.89 0.90 3f1sA1 ASP 322 H 0.04 0.55 0.09 -0.55 8.40 8.54 3f1sA1 ASP 322 HA 0.06 0.27 0.87 -0.75 4.63 5.07 3f1sA1 ASP 322 HB2 0.02 0.02 -0.07 -0.04 2.71 2.64 3f1sA1 ASP 322 HB3 0.01 -0.06 0.17 -0.04 2.70 2.77 3f1sA1 GLN 323 H 0.05 0.62 0.31 -0.55 8.47 8.91 3f1sA1 GLN 323 HA -0.17 0.15 1.05 -0.75 4.36 4.64 3f1sA1 GLN 323 HB2 0.09 0.14 0.21 -0.04 2.15 2.55 3f1sA1 GLN 323 HB3 -0.36 0.02 0.09 -0.04 2.02 1.73 3f1sA1 GLN 323 HG2 0.05 -0.08 -0.36 -0.04 2.40 1.97 3f1sA1 GLN 323 HG3 0.11 -0.20 -0.08 -0.04 2.39 2.18 3f1sA1 GLN 323 HE21 -0.04 -0.18 0.00 -0.04 6.97 6.71 3f1sA1 GLN 323 HE22 0.00 0.57 -0.10 -0.04 7.69 8.12 3f1sA1 LYS 324 H -0.35 0.24 0.28 -0.55 8.42 8.03 3f1sA1 LYS 324 HA -0.12 0.38 1.20 -0.75 4.32 5.03 3f1sA1 LYS 324 HB2 -0.10 -0.01 0.01 -0.04 1.87 1.73 3f1sA1 LYS 324 HB3 -0.15 -0.03 0.11 -0.04 1.79 1.69 3f1sA1 LYS 324 HG2 -0.05 0.09 -0.06 -0.04 1.46 1.40 3f1sA1 LYS 324 HG3 -0.10 0.01 -0.05 -0.04 1.46 1.28 3f1sA1 LYS 324 HD2 -0.06 -0.03 -0.53 -0.04 1.69 1.03 3f1sA1 LYS 324 HD3 -0.03 -0.06 -0.19 -0.04 1.68 1.37 3f1sA1 LYS 324 HE2 -0.09 0.06 -0.04 -0.04 2.99 2.88 3f1sA1 LYS 324 HE3 -0.07 0.03 -0.04 -0.04 2.99 2.86 3f1sA1 TYR 325 H 0.04 0.60 0.41 -0.55 8.29 8.79 3f1sA1 TYR 325 HA 0.01 0.17 0.90 -0.75 4.56 4.88 3f1sA1 TYR 325 HB2 -0.03 -0.07 0.03 -0.04 3.06 2.95 3f1sA1 TYR 325 HB3 -0.02 0.04 -0.02 -0.04 2.98 2.93 3f1sA1 TYR 325 HD2 0.03 -0.01 -0.00 -0.04 7.15 7.12 3f1sA1 TYR 325 HE2 -0.10 0.19 -0.03 -0.04 6.85 6.86 3f1sA1 GLU 326 H 0.11 0.22 0.16 -0.55 8.60 8.54 3f1sA1 GLU 326 HA 0.10 0.13 0.89 -0.75 4.29 4.65 3f1sA1 GLU 326 HB2 0.02 0.03 0.26 -0.04 2.09 2.36 3f1sA1 GLU 326 HB3 0.09 -0.06 0.15 -0.04 1.99 2.12 3f1sA1 GLU 326 HG2 0.06 0.02 0.05 -0.04 2.34 2.42 3f1sA1 GLU 326 HG3 0.06 0.04 0.07 -0.04 2.34 2.47 3f1sA1 MET 327 H 0.08 0.82 0.39 -0.55 8.47 9.21 3f1sA1 MET 327 HA -0.05 0.13 0.42 -0.75 4.52 4.26 3f1sA1 MET 327 HB2 0.07 0.09 0.03 -0.04 2.15 2.29 3f1sA1 MET 327 HB3 0.02 -0.02 0.01 -0.04 2.03 2.00 3f1sA1 MET 327 HG2 0.09 0.05 -0.07 -0.04 2.63 2.66 3f1sA1 MET 327 HG3 0.07 0.01 -0.08 -0.04 2.56 2.53 3f1sA1 MET 327 HE3 -0.09 0.01 -0.03 -0.04 2.10 1.95 3f1sA1 HIS 328 H 0.02 0.10 0.03 -0.55 8.41 8.02 3f1sA1 HIS 328 HA -0.58 0.09 0.28 -0.75 4.63 3.67 3f1sA1 HIS 328 HB2 -1.71 0.12 0.01 -0.04 3.26 1.64 3f1sA1 HIS 328 HB3 -0.42 -0.17 0.09 -0.04 3.20 2.66 3f1sA1 HIS 328 HD2 -0.31 0.05 -0.09 -0.04 6.97 6.57 3f1sA1 HIS 328 HE1 -0.06 -0.01 0.07 -0.04 7.75 7.71 3f1sA1 GLU 329 H -0.79 0.13 -0.17 -0.55 8.60 7.22 3f1sA1 GLU 329 HA -0.28 0.12 0.53 -0.75 4.29 3.91 3f1sA1 GLU 329 HB2 -0.41 0.00 0.09 -0.04 2.09 1.73 3f1sA1 GLU 329 HB3 -0.20 0.07 -0.05 -0.04 1.99 1.78 3f1sA1 GLU 329 HG2 -0.39 -0.03 0.02 -0.04 2.34 1.90 3f1sA1 GLU 329 HG3 -0.18 0.02 0.03 -0.04 2.34 2.17 3f1sA1 LEU 330 H -0.19 0.13 -0.23 -0.55 8.37 7.53 3f1sA1 LEU 330 HA -0.09 0.11 0.53 -0.75 4.35 4.15 3f1sA1 LEU 330 HB2 -0.12 0.09 0.13 -0.04 1.64 1.70 3f1sA1 LEU 330 HB3 -0.13 0.02 -0.00 -0.04 1.64 1.49 3f1sA1 LEU 330 HG -0.12 -0.01 0.06 -0.04 1.64 1.53 3f1sA1 LEU 330 HD13 -0.20 -0.00 -0.04 -0.04 0.93 0.65 3f1sA1 LEU 330 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.60 3f1sA1 LEU 331 H -0.06 0.62 -0.01 -0.55 8.37 8.37 3f1sA1 LEU 331 HA 0.10 0.07 0.45 -0.75 4.35 4.21 3f1sA1 LEU 331 HB2 0.13 0.06 0.09 -0.04 1.64 1.87 3f1sA1 LEU 331 HB3 0.29 -0.04 -0.02 -0.04 1.64 1.82 3f1sA1 LEU 331 HG 0.07 0.09 -0.00 -0.04 1.64 1.75 3f1sA1 LEU 331 HD13 0.21 -0.04 -0.16 -0.04 0.93 0.90 3f1sA1 LEU 331 HD23 0.23 0.00 -0.07 -0.04 0.89 1.02 3f1sA1 ARG 332 H -0.02 0.45 -0.21 -0.55 8.46 8.13 3f1sA1 ARG 332 HA 0.16 0.15 0.31 -0.75 4.34 4.20 3f1sA1 ARG 332 HB2 -0.03 0.11 0.18 -0.04 1.90 2.11 3f1sA1 ARG 332 HB3 0.04 -0.05 -0.08 -0.04 1.80 1.66 3f1sA1 ARG 332 HG2 0.17 -0.10 0.04 -0.04 1.67 1.73 3f1sA1 ARG 332 HG3 0.25 0.10 0.12 -0.04 1.67 2.10 3f1sA1 ARG 332 HD2 -0.08 -0.04 -0.05 -0.04 3.22 3.01 3f1sA1 ARG 332 HD3 0.02 -0.03 0.02 -0.04 3.22 3.18 3f1sA1 GLN 333 H -0.00 0.36 -0.38 -0.55 8.47 7.89 3f1sA1 GLN 333 HA 0.01 0.02 0.43 -0.75 4.36 4.07 3f1sA1 GLN 333 HB2 -0.02 0.17 0.10 -0.04 2.15 2.36 3f1sA1 GLN 333 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.02 3f1sA1 GLN 333 HG2 -0.02 -0.07 0.04 -0.04 2.40 2.31 3f1sA1 GLN 333 HG3 -0.03 0.10 0.09 -0.04 2.39 2.51 3f1sA1 GLN 333 HE21 -0.07 -0.05 -0.09 -0.04 6.97 6.72 3f1sA1 GLN 333 HE22 -0.07 0.04 -0.06 -0.04 7.69 7.55 3f1sA1 MET 334 H 0.05 0.28 -0.46 -0.55 8.47 7.79 3f1sA1 MET 334 HA 0.05 0.15 0.80 -0.75 4.52 4.77 3f1sA1 MET 334 HB2 0.13 0.01 0.11 -0.04 2.15 2.36 3f1sA1 MET 334 HB3 0.14 0.02 0.21 -0.04 2.03 2.35 3f1sA1 MET 334 HG2 0.05 0.01 -0.08 -0.04 2.63 2.57 3f1sA1 MET 334 HG3 0.03 0.15 -0.05 -0.04 2.56 2.65 3f1sA1 MET 334 HE3 0.21 0.04 0.02 -0.04 2.10 2.33 3f1sA1 GLY 335 H 0.05 0.40 -0.48 -0.55 8.43 7.85 3f1sA1 GLY 335 HA2 0.04 -0.01 0.23 -0.51 4.01 3.76 3f1sA1 GLY 335 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 3f1sA1 ILE 336 H 0.10 0.54 -0.23 -0.55 8.25 8.11 3f1sA1 ILE 336 HA 0.03 0.01 0.67 -0.75 4.18 4.14 3f1sA1 ILE 336 HB 0.23 0.03 -0.08 -0.04 1.89 2.02 3f1sA1 ILE 336 HG12 0.03 0.06 -0.21 -0.04 1.49 1.32 3f1sA1 ILE 336 HG13 0.09 0.13 -0.16 -0.04 1.21 1.24 3f1sA1 ILE 336 HG23 -0.05 -0.04 -0.19 -0.04 0.93 0.61 3f1sA1 ILE 336 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.82 3f1sA1 ARG 337 H 0.03 0.08 0.03 -0.55 8.46 8.04 3f1sA1 ARG 337 HA 0.22 0.27 0.74 -0.75 4.34 4.82 3f1sA1 ARG 337 HB2 0.05 -0.04 0.01 -0.04 1.90 1.88 3f1sA1 ARG 337 HB3 0.09 0.01 -0.12 -0.04 1.80 1.74 3f1sA1 ARG 337 HG2 0.09 0.07 -0.15 -0.04 1.67 1.64 3f1sA1 ARG 337 HG3 0.08 -0.09 -0.51 -0.04 1.67 1.10 3f1sA1 ARG 337 HD2 0.03 0.02 -0.06 -0.04 3.22 3.18 3f1sA1 ARG 337 HD3 0.04 -0.06 -0.07 -0.04 3.22 3.09 3f1sA1 ARG 338 H -0.00 0.11 0.09 -0.55 8.46 8.11 3f1sA1 ARG 338 HA 0.07 0.09 0.20 -0.75 4.34 3.95 3f1sA1 ARG 338 HB2 0.00 0.04 0.03 -0.04 1.90 1.93 3f1sA1 ARG 338 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.69 3f1sA1 ARG 338 HG2 0.01 -0.07 -0.08 -0.04 1.67 1.50 3f1sA1 ARG 338 HG3 0.05 0.01 -0.27 -0.04 1.67 1.42 3f1sA1 ARG 338 HD2 0.07 0.09 -0.08 -0.04 3.22 3.26 3f1sA1 ARG 338 HD3 0.11 -0.02 -0.06 -0.04 3.22 3.20 3f1sA1 ILE 339 H -0.19 0.08 -0.30 -0.55 8.25 7.29 3f1sA1 ILE 339 HA -0.16 0.03 0.36 -0.75 4.18 3.65 3f1sA1 ILE 339 HB -0.27 0.04 0.03 -0.04 1.89 1.66 3f1sA1 ILE 339 HG12 -0.35 -0.03 -0.06 -0.04 1.49 1.01 3f1sA1 ILE 339 HG13 -0.20 -0.03 0.03 -0.04 1.21 0.97 3f1sA1 ILE 339 HG23 -1.06 0.01 -0.25 -0.04 0.93 -0.41 3f1sA1 ILE 339 HD13 -0.19 0.02 -0.10 -0.04 0.88 0.57 3f1sA1 PHE 340 H -0.15 0.27 -0.42 -0.55 8.34 7.48 3f1sA1 PHE 340 HA -0.02 0.29 0.85 -0.75 4.62 4.98 3f1sA1 PHE 340 HB2 0.06 0.08 0.09 -0.04 3.15 3.34 3f1sA1 PHE 340 HB3 0.06 -0.00 0.18 -0.04 3.06 3.26 3f1sA1 PHE 340 HD2 0.02 0.20 -0.06 -0.04 7.28 7.39 3f1sA1 PHE 340 HE2 0.04 0.01 -0.15 -0.04 7.38 7.23 3f1sA1 PHE 340 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.20 3f1sA1 SER 341 H 0.03 0.34 -0.34 -0.55 8.46 7.94 3f1sA1 SER 341 HA 0.04 0.22 0.87 -0.75 4.49 4.87 3f1sA1 SER 341 HB2 0.14 -0.01 0.11 -0.04 3.95 4.15 3f1sA1 SER 341 HB3 0.13 0.10 -0.14 -0.04 3.93 3.98 3f1sA1 PRO 342 HA -0.13 0.17 0.47 -0.51 4.44 4.44 3f1sA1 PRO 342 HB2 -0.65 0.02 -0.05 -0.04 2.28 1.55 3f1sA1 PRO 342 HB3 -0.23 0.03 0.11 -0.04 2.02 1.88 3f1sA1 PRO 342 HG2 -0.36 0.03 0.06 -0.04 2.03 1.72 3f1sA1 PRO 342 HG3 -0.16 0.06 0.07 -0.04 2.03 1.96 3f1sA1 PRO 342 HD2 -0.19 0.07 0.19 -0.04 3.68 3.70 3f1sA1 PRO 342 HD3 -0.07 0.19 0.22 -0.04 3.65 3.95 3f1sA1 PHE 343 H -0.07 0.03 -0.46 -0.55 8.34 7.29 3f1sA1 PHE 343 HA -0.00 0.16 0.58 -0.75 4.62 4.60 3f1sA1 PHE 343 HB2 -0.00 -0.01 -0.02 -0.04 3.15 3.08 3f1sA1 PHE 343 HB3 -0.01 -0.03 0.10 -0.04 3.06 3.09 3f1sA1 PHE 343 HD2 0.00 0.02 -0.02 -0.04 7.28 7.25 3f1sA1 PHE 343 HE2 0.01 0.01 -0.02 -0.04 7.38 7.33 3f1sA1 PHE 343 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 3f1sA1 ALA 344 H 0.01 0.36 -0.36 -0.55 8.40 7.87 3f1sA1 ALA 344 HA 0.00 -0.15 0.28 -0.75 4.34 3.71 3f1sA1 ALA 344 HB3 -0.06 0.06 0.15 -0.04 1.41 1.52 3f1sA1 ASP 345 H -0.02 0.05 0.12 -0.55 8.40 8.00 3f1sA1 ASP 345 HA -0.01 0.21 0.91 -0.75 4.63 5.00 3f1sA1 ASP 345 HB2 0.01 0.10 0.10 -0.04 2.71 2.88 3f1sA1 ASP 345 HB3 -0.01 0.02 0.33 -0.04 2.70 3.00 3f1sA1 LEU 346 H -0.06 0.39 -0.12 -0.55 8.37 8.04 3f1sA1 LEU 346 HA -0.07 0.30 0.61 -0.75 4.35 4.44 3f1sA1 LEU 346 HB2 -0.15 0.12 -0.05 -0.04 1.64 1.52 3f1sA1 LEU 346 HB3 -0.18 -0.06 0.08 -0.04 1.64 1.44 3f1sA1 LEU 346 HG -0.11 -0.07 -0.31 -0.04 1.64 1.11 3f1sA1 LEU 346 HD13 -0.17 0.01 -0.22 -0.04 0.93 0.52 3f1sA1 LEU 346 HD23 -0.10 0.01 -0.16 -0.04 0.89 0.60 3f1sA1 SER 347 H -0.02 0.07 -0.13 -0.55 8.46 7.83 3f1sA1 SER 347 HA -0.01 0.35 0.40 -0.75 4.49 4.48 3f1sA1 SER 347 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 3f1sA1 SER 347 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 3f1sA1 GLU 348 H -0.01 0.15 -0.23 -0.55 8.60 7.96 3f1sA1 GLU 348 HA 0.02 0.03 0.48 -0.75 4.29 4.07 3f1sA1 GLU 348 HB2 0.01 -0.07 0.01 -0.04 2.09 2.00 3f1sA1 GLU 348 HB3 0.03 0.18 0.03 -0.04 1.99 2.19 3f1sA1 GLU 348 HG2 0.04 0.06 -0.03 -0.04 2.34 2.37 3f1sA1 GLU 348 HG3 0.07 -0.03 -0.09 -0.04 2.34 2.25 3f1sA1 LEU 349 H -0.08 0.21 -0.22 -0.55 8.37 7.74 3f1sA1 LEU 349 HA -0.21 -0.05 0.45 -0.75 4.35 3.79 3f1sA1 LEU 349 HB2 -0.46 -0.12 0.08 -0.04 1.64 1.11 3f1sA1 LEU 349 HB3 -0.27 0.30 0.13 -0.04 1.64 1.76 3f1sA1 LEU 349 HG -0.42 0.03 -0.26 -0.04 1.64 0.95 3f1sA1 LEU 349 HD13 -1.67 -0.02 -0.01 -0.04 0.93 -0.81 3f1sA1 LEU 349 HD23 -0.52 -0.01 -0.09 -0.04 0.89 0.23 3f1sA1 SER 350 H -0.07 0.43 -0.21 -0.55 8.46 8.07 3f1sA1 SER 350 HA 0.02 0.06 0.39 -0.75 4.49 4.21 3f1sA1 SER 350 HB2 0.11 -0.04 -0.20 -0.04 3.95 3.79 3f1sA1 SER 350 HB3 -0.01 0.03 -0.38 -0.04 3.93 3.53 3f1sA1 ALA 351 H 0.05 0.12 0.17 -0.55 8.40 8.19 3f1sA1 ALA 351 HA 0.04 0.15 0.57 -0.75 4.34 4.34 3f1sA1 ALA 351 HB3 0.03 -0.02 0.11 -0.04 1.41 1.49 3f1sA1 THR 352 H 0.08 -0.04 0.02 -0.55 8.28 7.80 3f1sA1 THR 352 HA 0.02 0.01 0.35 -0.75 4.39 4.03 3f1sA1 THR 352 HB 0.05 -0.03 -0.05 -0.04 4.32 4.25 3f1sA1 THR 352 HG23 -0.09 0.10 0.07 -0.04 1.22 1.26 3f1sA1 GLY 353 H -0.02 0.07 0.14 -0.55 8.43 8.08 3f1sA1 GLY 353 HA2 0.12 0.17 0.44 -0.51 4.01 4.24 3f1sA1 GLY 353 HA3 0.04 0.00 0.28 -0.51 4.01 3.82 3f1sA1 ARG 354 H 0.07 0.10 0.15 -0.55 8.46 8.23 3f1sA1 ARG 354 HA 0.04 0.01 0.41 -0.75 4.34 4.05 3f1sA1 ASN 355 H 0.24 0.15 -0.09 -0.55 8.53 8.29 3f1sA1 ASN 355 HA 0.13 -0.11 0.32 -0.75 4.76 4.34 3f1sA1 LEU 356 H 0.13 0.14 -0.02 -0.55 8.37 8.07 3f1sA1 LEU 356 HA -0.33 -0.02 0.01 -0.75 4.35 3.26 3f1sA1 LEU 356 HB2 -0.14 0.08 0.01 -0.04 1.64 1.56 3f1sA1 LEU 356 HB3 -0.18 -0.09 0.01 -0.04 1.64 1.33 3f1sA1 LEU 356 HG -1.64 -0.01 -0.12 -0.04 1.64 -0.17 3f1sA1 LEU 356 HD13 -0.30 0.01 -0.14 -0.04 0.93 0.46 3f1sA1 LEU 356 HD23 -0.41 -0.01 -0.25 -0.04 0.89 0.18 3f1sA1 GLN 357 H -0.13 0.15 0.19 -0.55 8.47 8.12 3f1sA1 GLN 357 HA -0.11 0.10 0.62 -0.75 4.36 4.22 3f1sA1 GLN 357 HB2 -0.04 0.11 0.10 -0.04 2.15 2.29 3f1sA1 GLN 357 HB3 -0.06 0.10 -0.09 -0.04 2.02 1.93 3f1sA1 GLN 357 HG2 -0.05 -0.14 -0.10 -0.04 2.40 2.07 3f1sA1 GLN 357 HG3 -0.02 0.08 -0.41 -0.04 2.39 2.00 3f1sA1 GLN 357 HE21 -0.06 -0.12 -0.06 -0.04 6.97 6.69 3f1sA1 GLN 357 HE22 -0.03 0.33 0.02 -0.04 7.69 7.97 3f1sA1 VAL 358 H -0.07 0.65 0.27 -0.55 8.24 8.55 3f1sA1 VAL 358 HA -0.02 0.06 0.86 -0.75 4.13 4.28 3f1sA1 VAL 358 HB 0.04 0.03 -0.03 -0.04 2.12 2.12 3f1sA1 VAL 358 HG13 0.21 -0.02 -0.26 -0.04 0.97 0.86 3f1sA1 VAL 358 HG23 -0.07 -0.00 -0.10 -0.04 0.95 0.73 3f1sA1 SER 359 H -0.04 0.55 0.40 -0.55 8.46 8.82 3f1sA1 SER 359 HA -0.10 0.18 0.67 -0.75 4.49 4.49 3f1sA1 SER 359 HB2 -0.16 0.03 0.17 -0.04 3.95 3.94 3f1sA1 SER 359 HB3 -0.15 0.01 0.06 -0.04 3.93 3.81 3f1sA1 ARG 360 H -0.06 0.34 0.37 -0.55 8.46 8.56 3f1sA1 ARG 360 HA -0.41 0.14 0.79 -0.75 4.34 4.10 3f1sA1 ARG 360 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 3f1sA1 ARG 360 HB3 0.07 0.01 0.02 -0.04 1.80 1.85 3f1sA1 ARG 360 HG2 -0.07 0.03 0.03 -0.04 1.67 1.63 3f1sA1 ARG 360 HG3 -0.17 0.00 -0.44 -0.04 1.67 1.01 3f1sA1 ARG 360 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.13 3f1sA1 ARG 360 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.09 3f1sA1 VAL 361 H 0.11 0.08 0.19 -0.55 8.24 8.08 3f1sA1 VAL 361 HA 0.14 0.34 0.93 -0.75 4.13 4.78 3f1sA1 VAL 361 HB 0.12 -0.16 0.11 -0.04 2.12 2.15 3f1sA1 VAL 361 HG13 0.12 0.02 -0.17 -0.04 0.97 0.90 3f1sA1 VAL 361 HG23 0.28 0.01 -0.16 -0.04 0.95 1.04 3f1sA1 LEU 362 H 0.15 0.83 0.41 -0.55 8.37 9.21 3f1sA1 LEU 362 HA 0.10 0.25 1.20 -0.75 4.35 5.15 3f1sA1 LEU 362 HB2 0.12 -0.02 0.16 -0.04 1.64 1.86 3f1sA1 LEU 362 HB3 0.02 0.06 -0.04 -0.04 1.64 1.64 3f1sA1 LEU 362 HG 0.07 0.01 -0.04 -0.04 1.64 1.64 3f1sA1 LEU 362 HD13 0.27 -0.05 -0.18 -0.04 0.93 0.92 3f1sA1 LEU 362 HD23 -0.26 0.01 -0.10 -0.04 0.89 0.50 3f1sA1 GLN 363 H 0.12 0.43 0.40 -0.55 8.47 8.87 3f1sA1 GLN 363 HA 0.12 0.47 0.93 -0.75 4.36 5.12 3f1sA1 GLN 363 HB2 0.13 -0.04 0.05 -0.04 2.15 2.24 3f1sA1 GLN 363 HB3 0.21 -0.06 0.16 -0.04 2.02 2.28 3f1sA1 GLN 363 HG2 0.19 0.03 -0.18 -0.04 2.40 2.40 3f1sA1 GLN 363 HG3 0.12 0.16 0.03 -0.04 2.39 2.66 3f1sA1 GLN 363 HE21 0.10 0.12 0.05 -0.04 6.97 7.20 3f1sA1 GLN 363 HE22 0.06 0.07 -0.15 -0.04 7.69 7.62 3f1sA1 ARG 364 H 0.14 0.52 0.37 -0.55 8.46 8.94 3f1sA1 ARG 364 HA 0.05 0.36 1.17 -0.75 4.34 5.17 3f1sA1 ARG 364 HB2 0.00 -0.06 0.02 -0.04 1.90 1.82 3f1sA1 ARG 364 HB3 0.09 -0.05 0.12 -0.04 1.80 1.92 3f1sA1 ARG 364 HG2 0.06 -0.00 -0.27 -0.04 1.67 1.42 3f1sA1 ARG 364 HG3 0.01 0.10 -0.16 -0.04 1.67 1.58 3f1sA1 ARG 364 HD2 -0.05 -0.01 -0.09 -0.04 3.22 3.02 3f1sA1 ARG 364 HD3 -0.02 -0.07 -0.09 -0.04 3.22 3.00 3f1sA1 THR 365 H 0.11 0.72 0.36 -0.55 8.28 8.92 3f1sA1 THR 365 HA 0.24 0.30 1.01 -0.75 4.39 5.19 3f1sA1 THR 365 HB 0.27 0.09 -0.01 -0.04 4.32 4.63 3f1sA1 THR 365 HG23 0.46 -0.01 -0.24 -0.04 1.22 1.39 3f1sA1 VAL 366 H 0.23 0.64 0.42 -0.55 8.24 8.98 3f1sA1 VAL 366 HA 0.10 0.34 1.16 -0.75 4.13 4.97 3f1sA1 VAL 366 HB 0.10 -0.08 0.22 -0.04 2.12 2.32 3f1sA1 VAL 366 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 3f1sA1 VAL 366 HG23 0.07 -0.00 -0.15 -0.04 0.95 0.83 3f1sA1 ILE 367 H 0.09 0.57 0.32 -0.55 8.25 8.67 3f1sA1 ILE 367 HA -0.08 0.33 1.04 -0.75 4.18 4.71 3f1sA1 ILE 367 HB -0.12 -0.03 -0.10 -0.04 1.89 1.60 3f1sA1 ILE 367 HG12 0.03 -0.06 -0.16 -0.04 1.49 1.26 3f1sA1 ILE 367 HG13 -0.12 0.09 -0.25 -0.04 1.21 0.88 3f1sA1 ILE 367 HG23 0.30 -0.02 -0.01 -0.04 0.93 1.16 3f1sA1 ILE 367 HD13 -0.16 0.01 -0.07 -0.04 0.88 0.62 3f1sA1 GLU 368 H -0.21 0.58 0.41 -0.55 8.60 8.83 3f1sA1 GLU 368 HA -0.21 0.21 1.04 -0.75 4.29 4.57 3f1sA1 GLU 368 HB2 -0.10 -0.00 0.01 -0.04 2.09 1.95 3f1sA1 GLU 368 HB3 -0.17 -0.01 0.13 -0.04 1.99 1.89 3f1sA1 GLU 368 HG2 -0.16 -0.08 -0.28 -0.04 2.34 1.79 3f1sA1 GLU 368 HG3 -0.15 0.13 0.09 -0.04 2.34 2.36 3f1sA1 VAL 369 H -0.44 0.76 0.37 -0.55 8.24 8.38 3f1sA1 VAL 369 HA -0.17 0.12 0.97 -0.75 4.13 4.30 3f1sA1 VAL 369 HB -1.18 -0.01 0.16 -0.04 2.12 1.04 3f1sA1 VAL 369 HG13 0.25 0.01 -0.14 -0.04 0.97 1.04 3f1sA1 VAL 369 HG23 -0.20 -0.02 -0.19 -0.04 0.95 0.50 3f1sA1 ASP 370 H 0.05 0.25 0.17 -0.55 8.40 8.32 3f1sA1 ASP 370 HA 0.02 0.15 0.55 -0.75 4.63 4.60 3f1sA1 ASP 370 HB2 0.03 -0.10 0.22 -0.04 2.71 2.82 3f1sA1 ASP 370 HB3 -0.03 0.11 -0.05 -0.04 2.70 2.69 3f1sA1 GLU 371 H 0.12 0.13 0.15 -0.55 8.60 8.46 3f1sA1 GLU 371 HA 0.46 0.10 0.42 -0.75 4.29 4.53 3f1sA1 GLU 371 HB2 0.15 -0.03 0.09 -0.04 2.09 2.26 3f1sA1 GLU 371 HB3 0.24 0.28 0.06 -0.04 1.99 2.53 3f1sA1 GLU 371 HG2 0.15 -0.04 -0.21 -0.04 2.34 2.19 3f1sA1 GLU 371 HG3 0.10 0.01 -0.09 -0.04 2.34 2.31 3f1sA1 ARG 372 H 0.17 -0.02 -0.20 -0.55 8.46 7.85 3f1sA1 ARG 372 HA 0.14 0.02 0.21 -0.75 4.34 3.96 3f1sA1 ARG 372 HB2 0.01 0.06 0.09 -0.04 1.90 2.02 3f1sA1 ARG 372 HB3 0.03 0.06 0.03 -0.04 1.80 1.88 3f1sA1 ARG 372 HG2 0.06 -0.01 0.05 -0.04 1.67 1.72 3f1sA1 ARG 372 HG3 0.03 -0.07 0.06 -0.04 1.67 1.65 3f1sA1 ARG 372 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.21 3f1sA1 ARG 372 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3f1sA1 GLY 373 H 0.12 0.25 0.27 -0.55 8.43 8.52 3f1sA1 GLY 373 HA2 0.11 -0.05 0.50 -0.51 4.01 4.05 3f1sA1 GLY 373 HA3 0.19 0.09 0.35 -0.51 4.01 4.13 3f1sA1 THR 374 H 0.08 0.50 0.17 -0.55 8.28 8.48 3f1sA1 THR 374 HA 0.03 0.05 0.64 -0.75 4.39 4.37 3f1sA1 THR 374 HB 0.03 -0.03 0.11 -0.04 4.32 4.40 3f1sA1 THR 374 HG23 0.04 0.06 0.11 -0.04 1.22 1.38 3f1sA1 GLU 375 H 0.02 0.08 0.13 -0.55 8.60 8.28 3f1sA1 GLU 375 HA 0.02 0.14 0.39 -0.75 4.29 4.08 3f1sA1 GLU 375 HB2 0.01 -0.05 0.22 -0.04 2.09 2.23 3f1sA1 GLU 375 HB3 0.01 0.00 0.16 -0.04 1.99 2.12 3f1sA1 GLU 375 HG2 0.02 0.06 0.02 -0.04 2.34 2.41 3f1sA1 GLU 375 HG3 0.02 -0.01 0.08 -0.04 2.34 2.38 3f1sA1 ALA 376 H -0.00 0.55 0.30 -0.55 8.40 8.69 3f1sA1 ALA 376 HA -0.02 -0.01 0.60 -0.75 4.34 4.16 3f1sA1 ALA 376 HB3 -0.05 0.05 0.16 -0.04 1.41 1.54 3f1sA1 VAL 377 H -0.03 0.07 0.18 -0.55 8.24 7.92 3f1sA1 VAL 377 HA -0.02 0.07 0.65 -0.75 4.13 4.08 3f1sA1 VAL 377 HB -0.03 -0.03 0.10 -0.04 2.12 2.11 3f1sA1 VAL 377 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.90 3f1sA1 VAL 377 HG23 -0.01 0.00 0.06 -0.04 0.95 0.96 3f1sA1 ALA 378 H -0.02 0.08 0.15 -0.55 8.40 8.06 3f1sA1 ALA 378 HA -0.07 0.11 0.46 -0.75 4.34 4.09 3f1sA1 ALA 378 HB3 -0.03 0.01 0.09 -0.04 1.41 1.45 3f1sA1 GLY 379 H -0.10 0.17 0.23 -0.55 8.43 8.19 3f1sA1 GLY 379 HA2 -0.06 0.07 0.55 -0.51 4.01 4.06 3f1sA1 GLY 379 HA3 -0.08 -0.06 0.33 -0.51 4.01 3.68 3f1sA1 ILE 380 H -0.04 0.10 0.13 -0.55 8.25 7.89 3f1sA1 ILE 380 HA -0.02 0.09 0.54 -0.75 4.18 4.04 3f1sA1 ILE 380 HB -0.02 -0.06 0.12 -0.04 1.89 1.89 3f1sA1 ILE 380 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.45 3f1sA1 ILE 380 HG13 -0.02 0.05 -0.04 -0.04 1.21 1.17 3f1sA1 ILE 380 HG23 -0.01 0.05 -0.11 -0.04 0.93 0.82 3f1sA1 ILE 380 HD13 -0.02 -0.02 0.06 -0.04 0.88 0.86 3f1sA1 LEU 381 H -0.02 0.13 0.12 -0.55 8.37 8.06 3f1sA1 LEU 381 HA -0.01 0.06 0.61 -0.75 4.35 4.24 3f1sA1 LEU 381 HB2 -0.00 -0.02 0.01 -0.04 1.64 1.59 3f1sA1 LEU 381 HB3 0.00 0.08 0.04 -0.04 1.64 1.72 3f1sA1 LEU 381 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 3f1sA1 LEU 381 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 3f1sA1 LEU 381 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.67 3f1sA1 SER 382 H -0.00 0.12 0.10 -0.55 8.46 8.13 3f1sA1 SER 382 HA -0.00 0.05 0.55 -0.75 4.49 4.33 3f1sA1 SER 382 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 3f1sA1 SER 382 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.97 3f1sA1 GLU 383 H 0.01 0.05 0.11 -0.55 8.60 8.21 3f1sA1 GLU 383 HA 0.01 0.06 0.35 -0.75 4.29 3.95 3f1sA1 GLU 383 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 3f1sA1 GLU 383 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 3f1sA1 GLU 383 HG2 0.01 0.04 0.03 -0.04 2.34 2.37 3f1sA1 GLU 383 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 3f1sA1 ILE 384 H 0.01 0.09 0.17 -0.55 8.25 7.97 3f1sA1 ILE 384 HA 0.01 0.19 0.88 -0.75 4.18 4.51 3f1sA1 ILE 384 HB 0.01 -0.08 0.21 -0.04 1.89 1.99 3f1sA1 ILE 384 HG12 0.01 0.02 0.11 -0.04 1.49 1.60 3f1sA1 ILE 384 HG13 0.01 -0.01 0.08 -0.04 1.21 1.26 3f1sA1 ILE 384 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 3f1sA1 ILE 384 HD13 0.01 -0.01 0.03 -0.04 0.88 0.87 3f1sA1 THR 385 H 0.02 0.58 0.29 -0.55 8.28 8.63 3f1sA1 THR 385 HA 0.02 0.18 0.84 -0.75 4.39 4.67 3f1sA1 THR 385 HB 0.07 -0.16 0.18 -0.04 4.32 4.38 3f1sA1 THR 385 HG23 0.03 0.04 -0.13 -0.04 1.22 1.11 3f1sA1 ALA 386 H 0.03 0.13 0.15 -0.55 8.40 8.16 3f1sA1 ALA 386 HA -0.11 0.14 0.41 -0.75 4.34 4.03 3f1sA1 ALA 386 HB3 -0.18 0.01 0.10 -0.04 1.41 1.29 3f1sA1 TYR 387 H 0.14 -0.03 -0.24 -0.55 8.29 7.60 3f1sA1 TYR 387 HA -0.00 0.25 0.88 -0.75 4.56 4.93 3f1sA1 TYR 387 HB2 -0.00 -0.03 -0.00 -0.04 3.06 2.98 3f1sA1 TYR 387 HB3 -0.01 0.03 0.11 -0.04 2.98 3.08 3f1sA1 TYR 387 HD2 -0.00 -0.02 -0.02 -0.04 7.15 7.07 3f1sA1 TYR 387 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 3f1sA1 SER 388 H 0.06 0.20 -0.15 -0.55 8.46 8.02 3f1sA1 SER 388 HA 0.04 0.12 0.51 -0.75 4.49 4.40 3f1sA1 SER 388 HB2 0.03 0.11 0.02 -0.04 3.95 4.07 3f1sA1 SER 388 HB3 0.05 0.13 -0.12 -0.04 3.93 3.94 3f1sA1 MET 389 H 0.02 0.30 0.18 -0.55 8.47 8.41 3f1sA1 MET 389 HA 0.02 0.14 0.60 -0.75 4.52 4.52 3f1sA1 MET 389 HB2 0.02 0.03 0.13 -0.04 2.15 2.29 3f1sA1 MET 389 HB3 0.01 -0.01 -0.06 -0.04 2.03 1.93 3f1sA1 MET 389 HG2 0.01 -0.11 -0.03 -0.04 2.63 2.47 3f1sA1 MET 389 HG3 0.02 0.24 -0.17 -0.04 2.56 2.61 3f1sA1 MET 389 HE3 0.03 0.00 -0.04 -0.04 2.10 2.06 3f1sA1 PRO 390 HA 0.01 0.05 0.41 -0.51 4.44 4.40 3f1sA1 PRO 390 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 3f1sA1 PRO 390 HB3 0.00 0.03 0.12 -0.04 2.02 2.13 3f1sA1 PRO 390 HG2 0.02 -0.02 0.04 -0.04 2.03 2.03 3f1sA1 PRO 390 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 3f1sA1 PRO 390 HD2 0.02 0.04 0.14 -0.04 3.68 3.85 3f1sA1 PRO 390 HD3 0.02 0.20 -0.00 -0.04 3.65 3.83 3f1sA1 PRO 391 HA -0.02 0.07 0.60 -0.51 4.44 4.59 3f1sA1 PRO 391 HB2 -0.02 -0.00 -0.03 -0.04 2.28 2.19 3f1sA1 PRO 391 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 3f1sA1 PRO 391 HG2 -0.00 0.07 0.07 -0.04 2.03 2.12 3f1sA1 PRO 391 HG3 -0.01 0.01 0.10 -0.04 2.03 2.10 3f1sA1 PRO 391 HD2 -0.00 0.28 0.37 -0.04 3.68 4.29 3f1sA1 PRO 391 HD3 0.00 0.08 0.23 -0.04 3.65 3.92 3f1sA1 VAL 392 H -0.04 0.21 0.19 -0.55 8.24 8.05 3f1sA1 VAL 392 HA -0.02 0.35 0.92 -0.75 4.13 4.63 3f1sA1 VAL 392 HB 0.01 -0.05 0.03 -0.04 2.12 2.06 3f1sA1 VAL 392 HG13 0.19 -0.02 -0.26 -0.04 0.97 0.83 3f1sA1 VAL 392 HG23 0.09 0.04 -0.26 -0.04 0.95 0.77 3f1sA1 ILE 393 H -0.09 0.55 0.25 -0.55 8.25 8.41 3f1sA1 ILE 393 HA -0.17 0.13 0.78 -0.75 4.18 4.17 3f1sA1 ILE 393 HB -0.17 0.02 0.12 -0.04 1.89 1.81 3f1sA1 ILE 393 HG12 -0.37 0.02 0.02 -0.04 1.49 1.12 3f1sA1 ILE 393 HG13 -0.17 -0.03 -0.30 -0.04 1.21 0.66 3f1sA1 ILE 393 HG23 -0.13 -0.00 -0.20 -0.04 0.93 0.56 3f1sA1 ILE 393 HD13 -0.08 -0.00 -0.12 -0.04 0.88 0.63 3f1sA1 LYS 394 H -0.06 0.21 0.02 -0.55 8.42 8.03 3f1sA1 LYS 394 HA 0.13 0.17 0.94 -0.75 4.32 4.80 3f1sA1 LYS 394 HB2 -0.03 -0.01 -0.06 -0.04 1.87 1.73 3f1sA1 LYS 394 HB3 -0.05 -0.02 0.14 -0.04 1.79 1.81 3f1sA1 LYS 394 HG2 -0.05 -0.04 -0.17 -0.04 1.46 1.16 3f1sA1 LYS 394 HG3 -0.04 0.06 -0.11 -0.04 1.46 1.33 3f1sA1 LYS 394 HD2 -0.44 -0.01 -0.06 -0.04 1.69 1.14 3f1sA1 LYS 394 HD3 -0.17 -0.02 -0.04 -0.04 1.68 1.41 3f1sA1 LYS 394 HE2 -0.13 0.01 -0.03 -0.04 2.99 2.79 3f1sA1 LYS 394 HE3 -0.20 0.04 -0.09 -0.04 2.99 2.71 3f1sA1 VAL 395 H 0.08 0.76 0.18 -0.55 8.24 8.71 3f1sA1 VAL 395 HA -0.01 0.07 0.64 -0.75 4.13 4.07 3f1sA1 VAL 395 HB 0.06 0.03 0.33 -0.04 2.12 2.50 3f1sA1 VAL 395 HG13 -0.46 0.00 -0.01 -0.04 0.97 0.46 3f1sA1 VAL 395 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 3f1sA1 ASP 396 H -0.04 0.32 0.03 -0.55 8.40 8.17 3f1sA1 ASP 396 HA 0.07 0.21 0.78 -0.75 4.63 4.94 3f1sA1 ASP 396 HB2 -0.04 0.12 0.23 -0.04 2.71 2.98 3f1sA1 ASP 396 HB3 -0.01 -0.04 -0.13 -0.04 2.70 2.48 3f1sA1 ARG 397 H -0.17 0.30 -0.10 -0.55 8.46 7.95 3f1sA1 ARG 397 HA -1.04 0.19 0.49 -0.75 4.34 3.22 3f1sA1 ARG 397 HB2 -0.16 0.11 0.20 -0.04 1.90 2.00 3f1sA1 ARG 397 HB3 -0.20 -0.01 0.02 -0.04 1.80 1.57 3f1sA1 ARG 397 HG2 -0.08 -0.19 -0.06 -0.04 1.67 1.30 3f1sA1 ARG 397 HG3 -0.03 0.14 -0.12 -0.04 1.67 1.63 3f1sA1 ARG 397 HD2 -0.06 0.07 0.00 -0.04 3.22 3.20 3f1sA1 ARG 397 HD3 -0.11 -0.08 -0.03 -0.04 3.22 2.97 3f1sA1 PRO 398 HA 0.09 0.23 0.49 -0.51 4.44 4.74 3f1sA1 PRO 398 HB2 -0.97 -0.13 0.12 -0.04 2.28 1.26 3f1sA1 PRO 398 HB3 -0.52 -0.00 0.20 -0.04 2.02 1.66 3f1sA1 PRO 398 HG2 -0.15 0.01 0.23 -0.04 2.03 2.07 3f1sA1 PRO 398 HG3 0.00 0.14 0.29 -0.04 2.03 2.43 3f1sA1 PRO 398 HD2 -0.11 0.02 0.25 -0.04 3.68 3.79 3f1sA1 PRO 398 HD3 -0.17 0.45 0.33 -0.04 3.65 4.22 3f1sA1 PHE 399 H -0.41 0.50 0.41 -0.55 8.34 8.29 3f1sA1 PHE 399 HA 0.04 0.11 0.99 -0.75 4.62 5.00 3f1sA1 PHE 399 HB2 0.16 0.08 0.10 -0.04 3.15 3.45 3f1sA1 PHE 399 HB3 0.10 0.06 -0.12 -0.04 3.06 3.06 3f1sA1 PHE 399 HD2 0.23 0.21 -0.17 -0.04 7.28 7.51 3f1sA1 PHE 399 HE2 0.09 -0.01 -0.14 -0.04 7.38 7.28 3f1sA1 PHE 399 HZ -0.55 0.03 -0.11 -0.04 7.32 6.66 3f1sA1 HIS 400 H 0.38 0.43 0.39 -0.55 8.41 9.06 3f1sA1 HIS 400 HA 0.04 0.21 1.14 -0.75 4.63 5.26 3f1sA1 HIS 400 HB2 0.17 -0.08 0.15 -0.04 3.26 3.47 3f1sA1 HIS 400 HB3 0.11 0.05 0.12 -0.04 3.20 3.44 3f1sA1 HIS 400 HD2 0.04 0.08 -0.04 -0.04 6.97 7.00 3f1sA1 HIS 400 HE1 0.16 0.20 -0.22 -0.04 7.75 7.84 3f1sA1 PHE 401 H -0.06 0.62 0.29 -0.55 8.34 8.64 3f1sA1 PHE 401 HA 0.32 0.33 0.75 -0.75 4.62 5.26 3f1sA1 PHE 401 HB2 0.40 0.03 0.03 -0.04 3.15 3.57 3f1sA1 PHE 401 HB3 0.54 0.03 -0.11 -0.04 3.06 3.48 3f1sA1 PHE 401 HD2 0.17 0.01 -0.37 -0.04 7.28 7.04 3f1sA1 PHE 401 HE2 0.05 -0.00 -0.23 -0.04 7.38 7.16 3f1sA1 PHE 401 HZ 0.20 0.02 -0.13 -0.04 7.32 7.36 3f1sA1 MET 402 H 0.40 0.62 0.34 -0.55 8.47 9.28 3f1sA1 MET 402 HA 0.05 0.28 0.95 -0.75 4.52 5.03 3f1sA1 MET 402 HB2 0.25 -0.08 0.12 -0.04 2.15 2.40 3f1sA1 MET 402 HB3 -0.16 0.02 0.05 -0.04 2.03 1.89 3f1sA1 MET 402 HG2 0.16 0.07 -0.06 -0.04 2.63 2.75 3f1sA1 MET 402 HG3 0.27 -0.05 -0.36 -0.04 2.56 2.37 3f1sA1 MET 402 HE3 0.33 -0.00 -0.13 -0.04 2.10 2.25 3f1sA1 ILE 403 H 0.13 0.57 0.28 -0.55 8.25 8.69 3f1sA1 ILE 403 HA 0.29 0.38 1.15 -0.75 4.18 5.24 3f1sA1 ILE 403 HB 0.37 -0.12 0.13 -0.04 1.89 2.23 3f1sA1 ILE 403 HG12 0.50 0.05 -0.15 -0.04 1.49 1.84 3f1sA1 ILE 403 HG13 0.58 -0.05 -0.24 -0.04 1.21 1.46 3f1sA1 ILE 403 HG23 0.06 0.00 -0.25 -0.04 0.93 0.71 3f1sA1 ILE 403 HD13 0.13 0.01 -0.15 -0.04 0.88 0.84 3f1sA1 TYR 404 H 0.29 0.73 0.32 -0.55 8.29 9.07 3f1sA1 TYR 404 HA 0.03 0.21 0.84 -0.75 4.56 4.88 3f1sA1 TYR 404 HB2 0.11 0.02 0.01 -0.04 3.06 3.16 3f1sA1 TYR 404 HB3 0.05 0.06 -0.27 -0.04 2.98 2.78 3f1sA1 TYR 404 HD2 0.08 0.04 -0.42 -0.04 7.15 6.81 3f1sA1 TYR 404 HE2 0.11 0.03 -0.08 -0.04 6.85 6.86 3f1sA1 GLU 405 H 0.08 0.58 0.24 -0.55 8.60 8.96 3f1sA1 GLU 405 HA 0.04 0.26 0.94 -0.75 4.29 4.77 3f1sA1 GLU 405 HB2 -0.10 0.08 0.14 -0.04 2.09 2.18 3f1sA1 GLU 405 HB3 -0.05 -0.22 0.19 -0.04 1.99 1.87 3f1sA1 GLU 405 HG2 -0.02 0.20 0.18 -0.04 2.34 2.65 3f1sA1 GLU 405 HG3 -0.09 0.10 0.05 -0.04 2.34 2.35 3f1sA1 GLU 406 H 0.04 0.70 0.28 -0.55 8.60 9.07 3f1sA1 GLU 406 HA 0.03 0.09 0.05 -0.75 4.29 3.71 3f1sA1 GLU 406 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 3f1sA1 GLU 406 HB3 0.02 0.02 -0.09 -0.04 1.99 1.90 3f1sA1 GLU 406 HG2 0.09 0.02 -0.28 -0.04 2.34 2.12 3f1sA1 GLU 406 HG3 0.07 -0.04 -0.24 -0.04 2.34 2.09 3f1sA1 THR 407 H -0.00 0.11 0.01 -0.55 8.28 7.85 3f1sA1 THR 407 HA -0.01 0.12 0.39 -0.75 4.39 4.13 3f1sA1 THR 407 HB -0.02 0.04 0.02 -0.04 4.32 4.32 3f1sA1 THR 407 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 3f1sA1 SER 408 H -0.03 -0.01 -0.18 -0.55 8.46 7.69 3f1sA1 SER 408 HA -0.05 0.15 0.46 -0.75 4.49 4.30 3f1sA1 SER 408 HB2 -0.07 0.06 -0.02 -0.04 3.95 3.88 3f1sA1 SER 408 HB3 -0.07 0.02 0.01 -0.04 3.93 3.85 3f1sA1 GLY 409 H -0.00 0.34 -0.14 -0.55 8.43 8.08 3f1sA1 GLY 409 HA2 -0.02 0.08 0.24 -0.51 4.01 3.79 3f1sA1 GLY 409 HA3 -0.04 0.10 0.63 -0.51 4.01 4.19 3f1sA1 MET 410 H 0.01 -0.01 -0.05 -0.55 8.47 7.87 3f1sA1 MET 410 HA 0.06 0.12 0.41 -0.75 4.52 4.35 3f1sA1 MET 410 HB2 -0.10 0.04 -0.01 -0.04 2.15 2.04 3f1sA1 MET 410 HB3 -0.18 -0.06 0.07 -0.04 2.03 1.81 3f1sA1 MET 410 HG2 -0.47 0.02 -0.12 -0.04 2.63 2.02 3f1sA1 MET 410 HG3 -0.12 0.01 -0.43 -0.04 2.56 1.98 3f1sA1 MET 410 HE3 0.04 0.01 -0.18 -0.04 2.10 1.93 3f1sA1 LEU 411 H 0.02 0.18 0.13 -0.55 8.37 8.16 3f1sA1 LEU 411 HA -0.39 0.15 0.59 -0.75 4.35 3.95 3f1sA1 LEU 411 HB2 -0.20 0.06 0.09 -0.04 1.64 1.54 3f1sA1 LEU 411 HB3 -0.18 -0.04 0.14 -0.04 1.64 1.51 3f1sA1 LEU 411 HG -0.35 -0.05 -0.25 -0.04 1.64 0.95 3f1sA1 LEU 411 HD13 -0.76 0.05 -0.04 -0.04 0.93 0.14 3f1sA1 LEU 411 HD23 -0.49 -0.00 0.00 -0.04 0.89 0.36 3f1sA1 LEU 412 H -0.17 0.63 0.44 -0.55 8.37 8.72 3f1sA1 LEU 412 HA -0.21 -0.06 0.52 -0.75 4.35 3.85 3f1sA1 LEU 412 HB2 -0.13 0.07 0.01 -0.04 1.64 1.55 3f1sA1 LEU 412 HB3 -0.47 -0.00 -0.03 -0.04 1.64 1.09 3f1sA1 LEU 412 HG -0.17 0.08 -0.02 -0.04 1.64 1.50 3f1sA1 LEU 412 HD13 -0.18 0.00 -0.13 -0.04 0.93 0.59 3f1sA1 LEU 412 HD23 -0.37 -0.02 -0.12 -0.04 0.89 0.33 3f1sA1 PHE 413 H -0.06 0.35 0.22 -0.55 8.34 8.29 3f1sA1 PHE 413 HA -0.15 0.30 0.89 -0.75 4.62 4.90 3f1sA1 PHE 413 HB2 0.12 -0.12 0.03 -0.04 3.15 3.13 3f1sA1 PHE 413 HB3 0.15 0.05 -0.09 -0.04 3.06 3.13 3f1sA1 PHE 413 HD2 -0.05 -0.04 -0.18 -0.04 7.28 6.97 3f1sA1 PHE 413 HE2 -0.23 0.01 -0.20 -0.04 7.38 6.93 3f1sA1 PHE 413 HZ 0.10 0.03 -0.29 -0.04 7.32 7.12 3f1sA1 LEU 414 H -0.34 0.71 0.32 -0.55 8.37 8.51 3f1sA1 LEU 414 HA -0.23 0.20 0.97 -0.75 4.35 4.54 3f1sA1 LEU 414 HB2 -0.42 -0.04 -0.05 -0.04 1.64 1.09 3f1sA1 LEU 414 HB3 -0.89 -0.04 0.08 -0.04 1.64 0.75 3f1sA1 LEU 414 HG -0.05 0.02 -0.18 -0.04 1.64 1.39 3f1sA1 LEU 414 HD13 0.06 0.02 0.07 -0.04 0.93 1.04 3f1sA1 LEU 414 HD23 -0.04 0.00 -0.16 -0.04 0.89 0.65 3f1sA1 GLY 415 H -0.53 0.67 0.38 -0.55 8.43 8.40 3f1sA1 GLY 415 HA2 -0.20 0.19 0.90 -0.51 4.01 4.39 3f1sA1 GLY 415 HA3 -1.06 -0.02 0.30 -0.51 4.01 2.72 3f1sA1 ARG 416 H -0.10 0.79 0.39 -0.55 8.46 8.99 3f1sA1 ARG 416 HA -0.29 0.19 0.97 -0.75 4.34 4.47 3f1sA1 ARG 416 HB2 -0.06 -0.00 -0.18 -0.04 1.90 1.61 3f1sA1 ARG 416 HB3 -0.05 0.00 0.06 -0.04 1.80 1.77 3f1sA1 ARG 416 HG2 -0.32 0.03 -0.29 -0.04 1.67 1.05 3f1sA1 ARG 416 HG3 -0.61 -0.05 -0.14 -0.04 1.67 0.83 3f1sA1 ARG 416 HD2 -0.01 0.16 -0.17 -0.04 3.22 3.15 3f1sA1 ARG 416 HD3 0.05 -0.01 -0.17 -0.04 3.22 3.04 3f1sA1 VAL 417 H -0.67 0.71 0.29 -0.55 8.24 8.02 3f1sA1 VAL 417 HA -0.32 0.06 0.97 -0.75 4.13 4.09 3f1sA1 VAL 417 HB -1.75 0.04 0.11 -0.04 2.12 0.48 3f1sA1 VAL 417 HG13 -0.45 0.02 -0.25 -0.04 0.97 0.25 3f1sA1 VAL 417 HG23 -0.90 0.01 -0.18 -0.04 0.95 -0.15 3f1sA1 VAL 418 H -0.15 0.08 0.09 -0.55 8.24 7.70 3f1sA1 VAL 418 HA -0.09 0.19 0.93 -0.75 4.13 4.41 3f1sA1 VAL 418 HB 0.02 0.07 0.13 -0.04 2.12 2.29 3f1sA1 VAL 418 HG13 -0.04 0.08 -0.17 -0.04 0.97 0.81 3f1sA1 VAL 418 HG23 0.00 -0.03 -0.11 -0.04 0.95 0.78 3f1sA1 ASN 419 H -0.14 0.04 0.01 -0.55 8.53 7.90 3f1sA1 ASN 419 HA -0.21 0.21 0.55 -0.75 4.76 4.56 3f1sA1 ASN 419 HB2 -0.00 0.12 -0.14 -0.04 2.88 2.82 3f1sA1 ASN 419 HB3 -0.05 -0.07 0.12 -0.04 2.79 2.75 3f1sA1 ASN 419 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.96 3f1sA1 ASN 419 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.67 3f1sA1 PRO 420 HA -0.15 0.13 0.52 -0.51 4.44 4.43 3f1sA1 PRO 420 HB2 -0.14 0.26 0.11 -0.04 2.28 2.48 3f1sA1 PRO 420 HB3 -0.23 0.02 0.01 -0.04 2.02 1.77 3f1sA1 PRO 420 HG2 -0.47 0.03 -0.06 -0.04 2.03 1.48 3f1sA1 PRO 420 HG3 -0.89 0.09 -0.07 -0.04 2.03 1.12 3f1sA1 PRO 420 HD2 -0.81 0.08 0.05 -0.04 3.68 2.96 3f1sA1 PRO 420 HD3 -1.22 0.16 -0.15 -0.04 3.65 2.40 3f1sA1 THR 421 H -0.15 0.01 -0.35 -0.55 8.28 7.25 3f1sA1 THR 421 HA -0.05 0.21 0.74 -0.75 4.39 4.53 3f1sA1 THR 421 HB -0.04 -0.00 0.16 -0.04 4.32 4.40 3f1sA1 THR 421 HG23 -0.09 0.01 -0.01 -0.04 1.22 1.09 3f1sA1 LEU 422 H -0.06 0.29 -0.15 -0.55 8.37 7.91 3f1sA1 LEU 422 HA -0.01 0.19 0.67 -0.75 4.35 4.44 3f1sA1 LEU 422 HB2 -0.01 -0.10 0.14 -0.04 1.64 1.62 3f1sA1 LEU 422 HB3 -0.02 0.08 0.02 -0.04 1.64 1.67 3f1sA1 LEU 422 HG -0.04 -0.06 -0.03 -0.04 1.64 1.47 3f1sA1 LEU 422 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 3f1sA1 LEU 422 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3f1sA1 LEU 423 H -0.01 0.11 0.09 -0.55 8.37 8.02 3f1sA1 LEU 423 HA 0.03 0.50 0.38 -0.75 4.35 4.51 3f1sA1 LEU 423 HB2 -0.00 0.01 0.15 -0.04 1.64 1.76 3f1sA1 LEU 423 HB3 0.01 -0.07 0.13 -0.04 1.64 1.67 3f1sA1 LEU 423 HG 0.00 -0.04 0.01 -0.04 1.64 1.56 3f1sA1 LEU 423 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 3f1sA1 LEU 423 HD23 0.02 0.07 -0.23 -0.04 0.89 0.70