============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 5 1.000 40.575 -6.566 -22.155 -99.200 -91.000 TYR 6 0.840 40.515 1.322 -25.893 -99.200 -91.000 TRP 15 1.040 34.005 3.371 -18.748 -99.200 -91.000 TRP6 15 1.020 32.257 2.009 -19.546 -99.200 -91.000 TYR 21 0.840 33.149 -4.323 -27.462 -99.200 -91.000 TYR 30 0.840 25.932 -3.590 -9.349 -99.200 -91.000 PHE 37 1.000 31.423 0.618 -35.704 -99.200 -91.000 PHE 54 1.000 32.516 -9.478 -8.640 -99.200 -91.000 HIS 59 0.900 27.493 -2.957 -4.361 -99.200 -91.000 TYR 64 0.840 25.199 -16.495 -9.696 -99.200 -91.000 HIS 72 0.900 20.492 -18.822 -17.722 -99.200 -91.000 HIS 75 0.900 11.155 -12.882 -27.240 -99.200 -91.000 PHE 85 1.000 34.407 -5.786 -21.894 -99.200 -91.000 PHE 94 1.000 35.430 -11.427 -12.241 -99.200 -91.000 TYR 98 0.840 34.410 -2.909 -18.119 -99.200 -91.000 HIS 102 0.900 21.673 -3.558 -32.213 -99.200 -91.000 HIS 121 0.900 4.492 3.931 -33.823 -99.200 -91.000 PHE 124 1.000 6.414 -3.064 -35.009 -99.200 -91.000 TYR 127 0.840 3.161 -9.614 -32.169 -99.200 -91.000 TYR 135 0.840 12.412 -15.793 -23.901 -99.200 -91.000 HIS 137 0.900 4.260 -12.618 -17.635 -99.200 -91.000 HIS 143 0.900 10.125 -5.509 -15.616 -99.200 -91.000 PHE 164 1.000 17.358 -3.961 -11.898 -99.200 -91.000 TRP 170 1.040 1.965 8.578 -12.452 -99.200 -91.000 TRP6 170 1.020 2.650 10.374 -13.857 -99.200 -91.000 TYR 171 0.840 3.323 4.102 -17.049 -99.200 -91.000 TRP 180 1.040 -3.228 -7.458 -2.312 -99.200 -91.000 TRP6 180 1.020 -3.641 -6.362 -0.251 -99.200 -91.000 HIS 182 0.900 0.759 -15.017 -1.041 -99.200 -91.000 TYR 183 0.840 3.012 -8.793 -5.747 -99.200 -91.000 TRP 190 1.040 -2.640 -2.102 -13.669 -99.200 -91.000 TRP6 190 1.020 -4.964 -2.033 -13.208 -99.200 -91.000 PHE 206 1.000 -5.439 3.704 -14.065 -99.200 -91.000 HIS 211 0.900 2.578 4.246 -3.027 -99.200 -91.000 TYR 241 0.840 -9.813 1.858 3.225 -99.200 -91.000 PHE 253 1.000 -11.862 0.023 -19.342 -99.200 -91.000 PHE 257 1.000 -9.081 3.809 -22.918 -99.200 -91.000 HIS 288 0.900 -8.364 -8.778 -28.464 -99.200 -91.000 TYR 290 0.840 -5.212 -3.259 -31.010 -99.200 -91.000 PHE 291 1.000 -1.910 -7.070 -29.858 -99.200 -91.000 TYR 294 0.840 1.717 -5.458 -36.585 -99.200 -91.000 HIS 295 0.900 -1.105 -14.809 -32.897 -99.200 -91.000 TYR 306 0.840 17.081 -17.223 -14.304 -99.200 -91.000 TRP 320 1.040 26.914 -14.324 -3.495 -99.200 -91.000 TRP6 320 1.020 25.173 -15.508 -4.597 -99.200 -91.000 TYR 325 0.840 37.489 -15.543 -13.724 -99.200 -91.000 PHE 331 1.000 28.289 -13.949 -23.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iw5A1 GLU 4 HA 0.03 -0.03 0.19 -0.75 4.29 3.72 3iw5A1 ARG 5 H 0.05 0.06 0.07 -0.55 8.46 8.09 3iw5A1 ARG 5 HA 0.11 0.11 0.50 -0.75 4.34 4.30 3iw5A1 ARG 5 HB2 0.06 -0.07 0.15 -0.04 1.90 1.99 3iw5A1 ARG 5 HB3 0.07 -0.06 0.11 -0.04 1.80 1.88 3iw5A1 ARG 5 HG2 0.15 0.08 0.07 -0.04 1.67 1.93 3iw5A1 ARG 5 HG3 0.05 -0.05 0.04 -0.04 1.67 1.67 3iw5A1 ARG 5 HD2 0.02 -0.14 -0.01 -0.04 3.22 3.05 3iw5A1 ARG 5 HD3 0.12 0.23 -0.10 -0.04 3.22 3.42 3iw5A1 PRO 6 HA 0.04 0.06 0.48 -0.51 4.44 4.50 3iw5A1 PRO 6 HB2 -0.18 -0.03 -0.00 -0.04 2.28 2.03 3iw5A1 PRO 6 HB3 -0.09 -0.07 0.15 -0.04 2.02 1.97 3iw5A1 PRO 6 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.01 3iw5A1 PRO 6 HG3 0.00 0.13 0.12 -0.04 2.03 2.24 3iw5A1 PRO 6 HD2 0.33 0.05 0.18 -0.04 3.68 4.20 3iw5A1 PRO 6 HD3 0.13 0.23 0.32 -0.04 3.65 4.29 3iw5A1 THR 7 H 0.04 0.05 0.20 -0.55 8.28 8.02 3iw5A1 THR 7 HA 0.22 0.15 0.78 -0.75 4.39 4.78 3iw5A1 THR 7 HB 0.06 -0.08 0.13 -0.04 4.32 4.38 3iw5A1 THR 7 HG23 0.10 0.05 0.01 -0.04 1.22 1.34 3iw5A1 PHE 8 H 0.38 0.14 0.15 -0.55 8.34 8.45 3iw5A1 PHE 8 HA -0.01 0.30 0.79 -0.75 4.62 4.95 3iw5A1 PHE 8 HB2 0.01 -0.05 -0.03 -0.04 3.15 3.05 3iw5A1 PHE 8 HB3 -0.04 -0.03 -0.14 -0.04 3.06 2.81 3iw5A1 PHE 8 HD2 -0.04 -0.04 -0.48 -0.04 7.28 6.68 3iw5A1 PHE 8 HE2 0.02 0.03 -0.25 -0.04 7.38 7.14 3iw5A1 PHE 8 HZ 0.03 0.04 -0.10 -0.04 7.32 7.25 3iw5A1 TYR 9 H -0.09 0.54 0.26 -0.55 8.29 8.44 3iw5A1 TYR 9 HA 0.09 0.05 0.55 -0.75 4.56 4.49 3iw5A1 TYR 9 HB2 0.05 -0.01 0.12 -0.04 3.06 3.18 3iw5A1 TYR 9 HB3 0.04 0.03 -0.13 -0.04 2.98 2.87 3iw5A1 TYR 9 HD2 0.01 0.06 -0.24 -0.04 7.15 6.94 3iw5A1 TYR 9 HE2 0.00 0.08 -0.12 -0.04 6.85 6.77 3iw5A1 ARG 10 H 0.19 0.11 0.17 -0.55 8.46 8.37 3iw5A1 ARG 10 HA 0.06 0.36 0.95 -0.75 4.34 4.96 3iw5A1 ARG 10 HB2 0.11 -0.03 0.03 -0.04 1.90 1.96 3iw5A1 ARG 10 HB3 0.10 -0.02 0.03 -0.04 1.80 1.87 3iw5A1 ARG 10 HG2 0.09 0.03 -0.12 -0.04 1.67 1.63 3iw5A1 ARG 10 HG3 0.10 -0.05 -0.09 -0.04 1.67 1.60 3iw5A1 ARG 10 HD2 0.06 0.01 -0.06 -0.04 3.22 3.19 3iw5A1 ARG 10 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.21 3iw5A1 GLN 11 H 0.15 0.46 0.34 -0.55 8.47 8.86 3iw5A1 GLN 11 HA 0.13 0.01 0.32 -0.75 4.36 4.07 3iw5A1 GLN 11 HB2 0.13 -0.05 0.11 -0.04 2.15 2.30 3iw5A1 GLN 11 HB3 0.25 0.23 0.06 -0.04 2.02 2.52 3iw5A1 GLN 11 HG2 0.10 0.07 -0.20 -0.04 2.40 2.33 3iw5A1 GLN 11 HG3 0.10 -0.05 -0.33 -0.04 2.39 2.07 3iw5A1 GLN 11 HE21 0.03 0.03 -0.06 -0.04 6.97 6.93 3iw5A1 GLN 11 HE22 0.03 0.01 -0.19 -0.04 7.69 7.49 3iw5A1 GLU 12 H 0.09 0.20 0.12 -0.55 8.60 8.46 3iw5A1 GLU 12 HA 0.17 0.24 0.58 -0.75 4.29 4.52 3iw5A1 GLU 12 HB2 0.09 -0.02 -0.09 -0.04 2.09 2.03 3iw5A1 GLU 12 HB3 0.07 -0.01 0.13 -0.04 1.99 2.14 3iw5A1 GLU 12 HG2 0.07 -0.11 -0.30 -0.04 2.34 1.96 3iw5A1 GLU 12 HG3 0.09 0.05 -0.41 -0.04 2.34 2.03 3iw5A1 LEU 13 H 0.26 0.86 0.29 -0.55 8.37 9.23 3iw5A1 LEU 13 HA 0.03 0.15 0.97 -0.75 4.35 4.74 3iw5A1 LEU 13 HB2 -0.26 0.04 -0.01 -0.04 1.64 1.37 3iw5A1 LEU 13 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.46 3iw5A1 LEU 13 HG -0.06 -0.08 -0.56 -0.04 1.64 0.90 3iw5A1 LEU 13 HD13 -0.42 0.00 -0.21 -0.04 0.93 0.27 3iw5A1 LEU 13 HD23 -0.05 0.04 0.02 -0.04 0.89 0.86 3iw5A1 ASN 14 H 0.03 0.18 0.12 -0.55 8.53 8.31 3iw5A1 ASN 14 HA 0.04 0.04 0.33 -0.75 4.76 4.42 3iw5A1 ASN 14 HB2 0.04 0.01 0.10 -0.04 2.88 2.99 3iw5A1 ASN 14 HB3 0.10 0.09 0.15 -0.04 2.79 3.09 3iw5A1 ASN 14 HD21 0.04 0.00 0.01 -0.04 7.03 7.04 3iw5A1 ASN 14 HD22 0.07 0.02 0.07 -0.04 7.74 7.87 3iw5A1 LYS 15 H 0.06 0.08 -0.30 -0.55 8.42 7.71 3iw5A1 LYS 15 HA 0.05 -0.02 0.18 -0.75 4.32 3.77 3iw5A1 THR 16 H 0.15 0.58 -0.99 -0.55 8.28 7.48 3iw5A1 THR 16 HA 0.06 0.07 0.81 -0.75 4.39 4.58 3iw5A1 THR 16 HB 0.39 -0.01 0.04 -0.04 4.32 4.70 3iw5A1 THR 16 HG23 -0.09 0.01 -0.04 -0.04 1.22 1.05 3iw5A1 ILE 17 H 0.06 0.14 0.12 -0.55 8.25 8.02 3iw5A1 ILE 17 HA 0.19 0.09 0.65 -0.75 4.18 4.35 3iw5A1 ILE 17 HB 0.04 -0.00 0.11 -0.04 1.89 2.00 3iw5A1 ILE 17 HG12 0.05 0.02 0.05 -0.04 1.49 1.57 3iw5A1 ILE 17 HG13 0.05 0.01 -0.01 -0.04 1.21 1.21 3iw5A1 ILE 17 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.79 3iw5A1 ILE 17 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 3iw5A1 TRP 18 H 0.39 0.79 0.43 -0.55 7.97 9.04 3iw5A1 TRP 18 HA 0.23 0.14 0.91 -0.75 4.62 5.14 3iw5A1 TRP 18 HB2 0.05 0.05 0.11 -0.04 3.23 3.40 3iw5A1 TRP 18 HB3 0.07 0.00 -0.13 -0.04 3.23 3.13 3iw5A1 TRP 18 HD1 0.05 0.18 -0.20 -0.04 7.22 7.22 3iw5A1 TRP 18 HE1 0.03 0.03 -0.13 -0.04 10.20 10.08 3iw5A1 TRP 18 HE3 0.21 0.02 -0.19 -0.04 7.59 7.59 3iw5A1 TRP 18 HZ2 0.01 -0.09 -0.40 -0.04 7.44 6.92 3iw5A1 TRP 18 HZ3 0.18 -0.02 -0.32 -0.04 7.13 6.93 3iw5A1 TRP 18 HH2 0.03 0.28 -0.12 -0.04 7.19 7.34 3iw5A1 GLU 19 H 0.29 0.21 0.04 -0.55 8.60 8.59 3iw5A1 GLU 19 HA 0.03 0.37 1.02 -0.75 4.29 4.95 3iw5A1 GLU 19 HB2 0.13 -0.06 -0.14 -0.04 2.09 1.98 3iw5A1 GLU 19 HB3 0.18 -0.02 0.08 -0.04 1.99 2.18 3iw5A1 GLU 19 HG2 0.29 0.04 -0.23 -0.04 2.34 2.40 3iw5A1 GLU 19 HG3 0.12 0.01 -0.27 -0.04 2.34 2.15 3iw5A1 VAL 20 H -0.32 0.46 0.19 -0.55 8.24 8.01 3iw5A1 VAL 20 HA -0.53 0.20 0.85 -0.75 4.13 3.90 3iw5A1 VAL 20 HB -0.32 0.03 0.01 -0.04 2.12 1.80 3iw5A1 VAL 20 HG13 0.14 -0.02 -0.33 -0.04 0.97 0.71 3iw5A1 VAL 20 HG23 -0.32 0.07 -0.12 -0.04 0.95 0.54 3iw5A1 PRO 21 HA -0.81 0.28 0.64 -0.51 4.44 4.04 3iw5A1 PRO 21 HB2 -0.41 -0.10 -0.04 -0.04 2.28 1.68 3iw5A1 PRO 21 HB3 -0.52 0.05 0.08 -0.04 2.02 1.59 3iw5A1 PRO 21 HG2 -0.66 0.05 -0.01 -0.04 2.03 1.38 3iw5A1 PRO 21 HG3 -1.22 0.12 -0.03 -0.04 2.03 0.86 3iw5A1 PRO 21 HD2 -1.07 0.07 0.11 -0.04 3.68 2.74 3iw5A1 PRO 21 HD3 -1.95 0.16 0.08 -0.04 3.65 1.90 3iw5A1 GLU 22 H -0.15 0.36 0.24 -0.55 8.60 8.50 3iw5A1 GLU 22 HA 0.20 0.13 0.24 -0.75 4.29 4.10 3iw5A1 GLU 22 HB2 -0.04 -0.05 0.13 -0.04 2.09 2.09 3iw5A1 GLU 22 HB3 -0.03 -0.02 -0.10 -0.04 1.99 1.80 3iw5A1 GLU 22 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 3iw5A1 GLU 22 HG3 0.10 0.17 -0.13 -0.04 2.34 2.43 3iw5A1 ARG 23 H -0.20 0.09 -0.11 -0.55 8.46 7.69 3iw5A1 ARG 23 HA -0.17 0.04 0.44 -0.75 4.34 3.90 3iw5A1 ARG 23 HB2 -0.40 -0.22 0.03 -0.04 1.90 1.27 3iw5A1 ARG 23 HB3 -0.28 0.06 0.06 -0.04 1.80 1.60 3iw5A1 ARG 23 HG2 -0.61 -0.04 -0.15 -0.04 1.67 0.84 3iw5A1 ARG 23 HG3 -1.63 0.03 -0.28 -0.04 1.67 -0.26 3iw5A1 ARG 23 HD2 -0.32 0.04 -0.03 -0.04 3.22 2.88 3iw5A1 ARG 23 HD3 -0.48 0.07 -0.08 -0.04 3.22 2.69 3iw5A1 TYR 24 H -0.06 0.38 -0.61 -0.55 8.29 7.45 3iw5A1 TYR 24 HA -0.04 0.20 0.74 -0.75 4.56 4.71 3iw5A1 TYR 24 HB2 -0.08 0.12 0.04 -0.04 3.06 3.10 3iw5A1 TYR 24 HB3 -0.01 -0.01 -0.15 -0.04 2.98 2.76 3iw5A1 TYR 24 HD2 -0.22 0.06 -0.19 -0.04 7.15 6.76 3iw5A1 TYR 24 HE2 -0.14 0.02 -0.16 -0.04 6.85 6.52 3iw5A1 GLN 25 H 0.15 0.57 0.35 -0.55 8.47 8.99 3iw5A1 GLN 25 HA 0.13 0.17 0.76 -0.75 4.36 4.67 3iw5A1 GLN 25 HB2 0.18 0.00 0.04 -0.04 2.15 2.33 3iw5A1 GLN 25 HB3 0.06 -0.10 0.09 -0.04 2.02 2.03 3iw5A1 GLN 25 HG2 0.05 0.12 -0.23 -0.04 2.40 2.29 3iw5A1 GLN 25 HG3 0.04 -0.05 -0.04 -0.04 2.39 2.30 3iw5A1 GLN 25 HE21 -0.21 -0.13 -0.05 -0.04 6.97 6.54 3iw5A1 GLN 25 HE22 -0.00 0.89 -0.07 -0.04 7.69 8.47 3iw5A1 ASN 26 H 0.04 0.14 0.13 -0.55 8.53 8.30 3iw5A1 ASN 26 HA 0.02 0.04 0.31 -0.75 4.76 4.38 3iw5A1 ASN 26 HB2 0.06 0.04 -0.03 -0.04 2.88 2.91 3iw5A1 ASN 26 HB3 0.00 0.03 0.09 -0.04 2.79 2.87 3iw5A1 ASN 26 HD21 -0.03 0.02 -0.08 -0.04 7.03 6.90 3iw5A1 ASN 26 HD22 0.04 0.01 -0.15 -0.04 7.74 7.60 3iw5A1 LEU 27 H 0.05 0.00 -0.26 -0.55 8.37 7.61 3iw5A1 LEU 27 HA -0.08 0.25 0.53 -0.75 4.35 4.31 3iw5A1 LEU 27 HB2 -0.05 -0.07 0.00 -0.04 1.64 1.49 3iw5A1 LEU 27 HB3 -0.31 -0.03 -0.15 -0.04 1.64 1.11 3iw5A1 LEU 27 HG -0.20 0.05 -0.15 -0.04 1.64 1.31 3iw5A1 LEU 27 HD13 0.09 0.01 -0.27 -0.04 0.93 0.72 3iw5A1 LEU 27 HD23 -0.29 -0.01 -0.16 -0.04 0.89 0.38 3iw5A1 SER 28 H -0.13 0.69 0.31 -0.55 8.46 8.79 3iw5A1 SER 28 HA -0.11 0.13 0.76 -0.75 4.49 4.51 3iw5A1 SER 28 HB2 -0.04 0.06 -0.15 -0.04 3.95 3.77 3iw5A1 SER 28 HB3 -0.04 -0.05 0.08 -0.04 3.93 3.88 3iw5A1 PRO 29 HA -0.10 0.18 0.63 -0.51 4.44 4.64 3iw5A1 PRO 29 HB2 -0.02 0.02 0.09 -0.04 2.28 2.33 3iw5A1 PRO 29 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 3iw5A1 PRO 29 HG2 -0.04 -0.05 0.10 -0.04 2.03 2.00 3iw5A1 PRO 29 HG3 -0.14 0.03 0.02 -0.04 2.03 1.91 3iw5A1 PRO 29 HD2 -0.06 0.11 0.22 -0.04 3.68 3.91 3iw5A1 PRO 29 HD3 -0.12 0.19 0.19 -0.04 3.65 3.87 3iw5A1 VAL 30 H -0.00 0.49 0.43 -0.55 8.24 8.61 3iw5A1 VAL 30 HA -0.00 0.22 0.97 -0.75 4.13 4.56 3iw5A1 VAL 30 HB 0.01 -0.00 0.12 -0.04 2.12 2.21 3iw5A1 VAL 30 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 3iw5A1 VAL 30 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.72 3iw5A1 GLY 31 H 0.04 0.17 0.31 -0.55 8.43 8.40 3iw5A1 GLY 31 HA2 0.03 0.02 0.18 -0.51 4.01 3.73 3iw5A1 GLY 31 HA3 0.02 0.20 0.98 -0.51 4.01 4.70 3iw5A1 SER 32 H 0.02 0.21 0.13 -0.55 8.46 8.28 3iw5A1 SER 32 HA 0.03 0.22 0.17 -0.75 4.49 4.15 3iw5A1 SER 32 HB2 0.00 0.04 0.12 -0.04 3.95 4.07 3iw5A1 SER 32 HB3 0.00 0.05 0.06 -0.04 3.93 4.01 3iw5A1 TYR 35 HA -0.16 -0.01 0.29 -0.75 4.56 3.92 3iw5A1 TYR 35 HB2 -0.13 0.02 0.11 -0.04 3.06 3.02 3iw5A1 TYR 35 HB3 -0.15 -0.25 0.19 -0.04 2.98 2.73 3iw5A1 TYR 35 HD2 -0.14 -0.01 0.03 -0.04 7.15 6.99 3iw5A1 TYR 35 HE2 -0.19 -0.02 -0.06 -0.04 6.85 6.54 3iw5A1 GLY 36 H 0.05 0.08 0.06 -0.55 8.43 8.07 3iw5A1 GLY 36 HA2 -0.02 0.09 0.52 -0.51 4.01 4.09 3iw5A1 GLY 36 HA3 -0.10 0.39 0.50 -0.51 4.01 4.29 3iw5A1 SER 37 H -0.03 0.35 0.35 -0.55 8.46 8.58 3iw5A1 SER 37 HA 0.12 0.32 1.05 -0.75 4.49 5.23 3iw5A1 SER 37 HB2 0.50 -0.01 -0.03 -0.04 3.95 4.37 3iw5A1 SER 37 HB3 0.17 0.06 0.04 -0.04 3.93 4.16 3iw5A1 VAL 38 H 0.17 0.34 0.32 -0.55 8.24 8.53 3iw5A1 VAL 38 HA 0.28 0.54 1.07 -0.75 4.13 5.26 3iw5A1 VAL 38 HB 0.07 -0.12 -0.01 -0.04 2.12 2.02 3iw5A1 VAL 38 HG13 0.07 0.00 -0.20 -0.04 0.97 0.80 3iw5A1 VAL 38 HG23 0.09 0.02 -0.32 -0.04 0.95 0.70 3iw5A1 CYS 39 H 0.02 0.60 0.33 -0.55 8.50 8.90 3iw5A1 CYS 39 HA -0.14 0.16 0.61 -0.75 4.58 4.46 3iw5A1 CYS 39 HB2 -0.60 -0.01 -0.01 -0.04 2.97 2.31 3iw5A1 CYS 39 HB3 -0.35 0.04 -0.05 -0.04 2.97 2.57 3iw5A1 ALA 40 H -0.06 0.48 0.26 -0.55 8.40 8.53 3iw5A1 ALA 40 HA -0.01 0.25 0.97 -0.75 4.34 4.79 3iw5A1 ALA 40 HB3 -0.00 -0.01 0.15 -0.04 1.41 1.50 3iw5A1 ALA 41 H 0.02 0.54 0.39 -0.55 8.40 8.81 3iw5A1 ALA 41 HA 0.05 0.27 0.31 -0.75 4.34 4.21 3iw5A1 ALA 41 HB3 0.03 0.01 -0.22 -0.04 1.41 1.20 3iw5A1 PHE 42 H 0.20 0.66 0.17 -0.55 8.34 8.81 3iw5A1 PHE 42 HA 0.02 0.18 1.05 -0.75 4.62 5.12 3iw5A1 PHE 42 HB2 -0.00 0.02 -0.08 -0.04 3.15 3.04 3iw5A1 PHE 42 HB3 0.01 -0.05 0.01 -0.04 3.06 2.99 3iw5A1 PHE 42 HD2 -0.01 -0.04 -0.19 -0.04 7.28 7.00 3iw5A1 PHE 42 HE2 -0.02 0.11 -0.20 -0.04 7.38 7.24 3iw5A1 PHE 42 HZ -0.01 0.02 -0.09 -0.04 7.32 7.20 3iw5A1 ASP 43 H -0.60 0.76 0.13 -0.55 8.40 8.15 3iw5A1 ASP 43 HA -0.24 0.21 0.78 -0.75 4.63 4.63 3iw5A1 ASP 43 HB2 0.05 0.05 -0.09 -0.04 2.71 2.67 3iw5A1 ASP 43 HB3 -0.25 0.05 0.18 -0.04 2.70 2.65 3iw5A1 THR 44 H -0.24 0.94 0.30 -0.55 8.28 8.73 3iw5A1 THR 44 HA -0.19 0.02 0.21 -0.75 4.39 3.68 3iw5A1 THR 44 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 3iw5A1 THR 44 HG23 0.14 0.05 0.04 -0.04 1.22 1.40 3iw5A1 LYS 45 H -0.27 0.06 -0.34 -0.55 8.42 7.32 3iw5A1 LYS 45 HA -0.10 0.12 0.57 -0.75 4.32 4.15 3iw5A1 LYS 45 HB2 -0.24 -0.09 0.06 -0.04 1.87 1.56 3iw5A1 LYS 45 HB3 -0.16 0.05 -0.07 -0.04 1.79 1.57 3iw5A1 LYS 45 HG2 -0.09 0.00 0.08 -0.04 1.46 1.41 3iw5A1 LYS 45 HG3 -0.12 -0.01 0.01 -0.04 1.46 1.31 3iw5A1 LYS 45 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.56 3iw5A1 LYS 45 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 3iw5A1 LYS 45 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 3iw5A1 LYS 45 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 3iw5A1 THR 46 H -0.21 0.24 -0.15 -0.55 8.28 7.60 3iw5A1 THR 46 HA -0.05 0.28 0.93 -0.75 4.39 4.79 3iw5A1 THR 46 HB -0.03 0.01 0.07 -0.04 4.32 4.33 3iw5A1 THR 46 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 3iw5A1 GLY 47 H -0.25 0.33 0.08 -0.55 8.43 8.04 3iw5A1 GLY 47 HA2 0.03 -0.01 0.27 -0.51 4.01 3.79 3iw5A1 GLY 47 HA3 0.04 0.12 0.64 -0.51 4.01 4.30 3iw5A1 LEU 48 H -0.22 0.05 -0.16 -0.55 8.37 7.49 3iw5A1 LEU 48 HA -0.02 0.12 0.63 -0.75 4.35 4.33 3iw5A1 LEU 48 HB2 -0.10 -0.08 0.00 -0.04 1.64 1.41 3iw5A1 LEU 48 HB3 -0.19 0.15 0.03 -0.04 1.64 1.58 3iw5A1 LEU 48 HG -0.01 0.00 -0.13 -0.04 1.64 1.47 3iw5A1 LEU 48 HD13 0.11 0.00 -0.04 -0.04 0.93 0.97 3iw5A1 LEU 48 HD23 0.13 0.01 -0.06 -0.04 0.89 0.93 3iw5A1 ARG 49 H -0.02 0.13 0.22 -0.55 8.46 8.24 3iw5A1 ARG 49 HA 0.12 0.16 0.83 -0.75 4.34 4.70 3iw5A1 ARG 49 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.86 3iw5A1 ARG 49 HB3 0.05 0.05 0.16 -0.04 1.80 2.02 3iw5A1 ARG 49 HG2 0.11 -0.01 0.12 -0.04 1.67 1.85 3iw5A1 ARG 49 HG3 0.05 -0.00 0.05 -0.04 1.67 1.73 3iw5A1 ARG 49 HD2 0.22 0.01 -0.00 -0.04 3.22 3.41 3iw5A1 ARG 49 HD3 0.07 -0.00 0.00 -0.04 3.22 3.24 3iw5A1 VAL 50 H 0.01 0.66 0.38 -0.55 8.24 8.75 3iw5A1 VAL 50 HA -0.06 0.02 0.93 -0.75 4.13 4.27 3iw5A1 VAL 50 HB 0.02 0.19 -0.02 -0.04 2.12 2.26 3iw5A1 VAL 50 HG13 0.02 -0.00 -0.39 -0.04 0.97 0.56 3iw5A1 VAL 50 HG23 0.06 -0.02 -0.39 -0.04 0.95 0.57 3iw5A1 ALA 51 H 0.02 0.72 0.21 -0.55 8.40 8.79 3iw5A1 ALA 51 HA 0.01 0.23 0.97 -0.75 4.34 4.80 3iw5A1 ALA 51 HB3 0.04 -0.03 -0.04 -0.04 1.41 1.34 3iw5A1 VAL 52 H 0.05 0.63 0.30 -0.55 8.24 8.67 3iw5A1 VAL 52 HA 0.08 0.31 1.01 -0.75 4.13 4.78 3iw5A1 VAL 52 HB 0.13 -0.05 0.03 -0.04 2.12 2.19 3iw5A1 VAL 52 HG13 0.50 -0.01 -0.26 -0.04 0.97 1.16 3iw5A1 VAL 52 HG23 -0.12 -0.01 -0.33 -0.04 0.95 0.45 3iw5A1 LYS 53 H 0.09 0.69 0.34 -0.55 8.42 8.98 3iw5A1 LYS 53 HA 0.24 0.42 1.23 -0.75 4.32 5.46 3iw5A1 LYS 53 HB2 0.07 -0.02 -0.15 -0.04 1.87 1.73 3iw5A1 LYS 53 HB3 0.00 -0.06 0.07 -0.04 1.79 1.75 3iw5A1 LYS 53 HG2 -0.03 -0.00 -0.24 -0.04 1.46 1.15 3iw5A1 LYS 53 HG3 0.06 0.02 -0.25 -0.04 1.46 1.25 3iw5A1 LYS 53 HD2 0.04 0.02 -0.19 -0.04 1.69 1.52 3iw5A1 LYS 53 HD3 0.01 -0.02 -0.16 -0.04 1.68 1.47 3iw5A1 LYS 53 HE2 0.05 -0.33 -0.08 -0.04 2.99 2.59 3iw5A1 LYS 53 HE3 0.04 0.07 -0.39 -0.04 2.99 2.67 3iw5A1 LYS 54 H -0.15 0.61 0.33 -0.55 8.42 8.65 3iw5A1 LYS 54 HA -0.97 0.16 0.97 -0.75 4.32 3.72 3iw5A1 LYS 54 HB2 -2.10 -0.01 0.07 -0.04 1.87 -0.20 3iw5A1 LYS 54 HB3 -0.79 -0.10 0.22 -0.04 1.79 1.08 3iw5A1 LYS 54 HG2 -0.86 0.23 -0.06 -0.04 1.46 0.73 3iw5A1 LYS 54 HG3 -1.63 -0.04 0.07 -0.04 1.46 -0.18 3iw5A1 LYS 54 HD2 -1.28 0.00 -0.03 -0.04 1.69 0.34 3iw5A1 LYS 54 HD3 -0.60 -0.06 -0.03 -0.04 1.68 0.94 3iw5A1 LYS 54 HE2 -0.45 0.00 0.07 -0.04 2.99 2.57 3iw5A1 LYS 54 HE3 -0.50 -0.06 0.08 -0.04 2.99 2.47 3iw5A1 LEU 55 H -0.53 0.69 0.35 -0.55 8.37 8.33 3iw5A1 LEU 55 HA -0.27 -0.02 0.58 -0.75 4.35 3.89 3iw5A1 LEU 55 HB2 -0.50 -0.05 0.15 -0.04 1.64 1.20 3iw5A1 LEU 55 HB3 -0.74 0.03 -0.00 -0.04 1.64 0.89 3iw5A1 LEU 55 HG -0.24 0.08 -0.04 -0.04 1.64 1.39 3iw5A1 LEU 55 HD13 -0.15 0.01 -0.02 -0.04 0.93 0.73 3iw5A1 LEU 55 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.66 3iw5A1 SER 56 H -0.38 0.13 0.05 -0.55 8.46 7.71 3iw5A1 SER 56 HA -0.27 0.07 0.63 -0.75 4.49 4.16 3iw5A1 SER 56 HB2 -0.09 -0.00 -0.02 -0.04 3.95 3.80 3iw5A1 SER 56 HB3 0.02 0.03 -0.32 -0.04 3.93 3.61 3iw5A1 ARG 57 H -0.29 0.19 0.16 -0.55 8.46 7.97 3iw5A1 ARG 57 HA -0.26 0.04 0.34 -0.75 4.34 3.71 3iw5A1 ARG 57 HB2 -0.22 0.14 -0.10 -0.04 1.90 1.68 3iw5A1 ARG 57 HB3 -0.33 -0.08 0.13 -0.04 1.80 1.48 3iw5A1 ARG 57 HG2 -0.15 0.02 0.03 -0.04 1.67 1.53 3iw5A1 ARG 57 HG3 -0.11 -0.02 -0.16 -0.04 1.67 1.33 3iw5A1 ARG 57 HD2 -0.04 0.04 -0.06 -0.04 3.22 3.11 3iw5A1 ARG 57 HD3 -0.17 -0.04 -0.01 -0.04 3.22 2.95 3iw5A1 PRO 58 HA -0.69 0.16 0.05 -0.51 4.44 3.45 3iw5A1 PRO 58 HB2 -1.79 0.03 -0.17 -0.04 2.28 0.31 3iw5A1 PRO 58 HB3 -0.83 0.02 -0.08 -0.04 2.02 1.08 3iw5A1 PRO 58 HG2 -0.66 0.02 -0.12 -0.04 2.03 1.22 3iw5A1 PRO 58 HG3 -0.58 -0.03 -0.13 -0.04 2.03 1.25 3iw5A1 PRO 58 HD2 -0.36 0.13 0.12 -0.04 3.68 3.53 3iw5A1 PRO 58 HD3 -0.51 0.18 -0.28 -0.04 3.65 3.00 3iw5A1 PHE 59 H -0.26 0.15 -0.30 -0.55 8.34 7.38 3iw5A1 PHE 59 HA -0.01 0.16 0.82 -0.75 4.62 4.83 3iw5A1 PHE 59 HB2 -0.11 0.06 0.08 -0.04 3.15 3.13 3iw5A1 PHE 59 HB3 -0.02 -0.03 0.11 -0.04 3.06 3.08 3iw5A1 PHE 59 HD2 -0.13 -0.00 -0.10 -0.04 7.28 7.00 3iw5A1 PHE 59 HE2 -0.45 -0.00 -0.25 -0.04 7.38 6.64 3iw5A1 PHE 59 HZ -0.03 0.03 -0.19 -0.04 7.32 7.08 3iw5A1 GLN 60 H -0.15 0.36 -0.13 -0.55 8.47 8.01 3iw5A1 GLN 60 HA -0.04 0.18 0.68 -0.75 4.36 4.42 3iw5A1 GLN 60 HB2 -0.45 0.13 0.09 -0.04 2.15 1.88 3iw5A1 GLN 60 HB3 -0.18 -0.02 0.09 -0.04 2.02 1.86 3iw5A1 GLN 60 HG2 -0.11 0.03 -0.05 -0.04 2.40 2.23 3iw5A1 GLN 60 HG3 -0.20 -0.07 -0.11 -0.04 2.39 1.97 3iw5A1 GLN 60 HE21 -0.13 0.00 0.02 -0.04 6.97 6.82 3iw5A1 GLN 60 HE22 -0.19 -0.02 0.02 -0.04 7.69 7.47 3iw5A1 SER 61 H 0.05 0.28 0.05 -0.55 8.46 8.29 3iw5A1 SER 61 HA 0.05 0.18 0.61 -0.75 4.49 4.58 3iw5A1 SER 61 HB2 0.07 -0.01 0.17 -0.04 3.95 4.13 3iw5A1 SER 61 HB3 0.03 0.21 -0.16 -0.04 3.93 3.97 3iw5A1 ILE 62 H 0.09 0.24 0.17 -0.55 8.25 8.20 3iw5A1 ILE 62 HA 0.22 0.06 0.43 -0.75 4.18 4.15 3iw5A1 ILE 62 HB 0.11 -0.00 0.15 -0.04 1.89 2.10 3iw5A1 ILE 62 HG12 0.18 -0.08 0.10 -0.04 1.49 1.65 3iw5A1 ILE 62 HG13 0.11 -0.04 0.15 -0.04 1.21 1.39 3iw5A1 ILE 62 HG23 0.29 0.05 -0.05 -0.04 0.93 1.18 3iw5A1 ILE 62 HD13 0.10 0.04 0.05 -0.04 0.88 1.03 3iw5A1 ILE 63 H 0.06 0.05 -0.19 -0.55 8.25 7.63 3iw5A1 ILE 63 HA -0.08 0.16 0.38 -0.75 4.18 3.88 3iw5A1 ILE 63 HB 0.02 -0.06 0.10 -0.04 1.89 1.90 3iw5A1 ILE 63 HG12 -0.04 0.02 0.04 -0.04 1.49 1.47 3iw5A1 ILE 63 HG13 -0.03 0.03 0.02 -0.04 1.21 1.18 3iw5A1 ILE 63 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 3iw5A1 ILE 63 HD13 -0.11 0.02 0.01 -0.04 0.88 0.75 3iw5A1 HIS 64 H 0.17 -0.03 -0.20 -0.55 8.41 7.80 3iw5A1 HIS 64 HA 0.06 0.11 0.47 -0.75 4.63 4.52 3iw5A1 HIS 64 HB2 -0.01 -0.28 0.14 -0.04 3.26 3.07 3iw5A1 HIS 64 HB3 -0.07 0.24 -0.09 -0.04 3.20 3.23 3iw5A1 HIS 64 HD2 -0.01 -0.14 -0.02 -0.04 6.97 6.76 3iw5A1 HIS 64 HE1 0.08 0.03 -0.03 -0.04 7.75 7.79 3iw5A1 ALA 65 H 0.07 0.25 -0.23 -0.55 8.40 7.95 3iw5A1 ALA 65 HA 0.17 0.20 0.42 -0.75 4.34 4.37 3iw5A1 ALA 65 HB3 0.26 -0.01 0.13 -0.04 1.41 1.75 3iw5A1 LYS 66 H -0.53 0.71 0.10 -0.55 8.42 8.16 3iw5A1 LYS 66 HA -1.79 -0.01 0.49 -0.75 4.32 2.25 3iw5A1 LYS 66 HB2 -1.01 -0.01 0.19 -0.04 1.87 0.99 3iw5A1 LYS 66 HB3 -0.42 0.04 0.20 -0.04 1.79 1.56 3iw5A1 LYS 66 HG2 -0.34 0.00 -0.05 -0.04 1.46 1.03 3iw5A1 LYS 66 HG3 -0.99 0.05 0.14 -0.04 1.46 0.62 3iw5A1 LYS 66 HD2 0.12 -0.02 0.08 -0.04 1.69 1.82 3iw5A1 LYS 66 HD3 -0.09 -0.12 0.03 -0.04 1.68 1.46 3iw5A1 LYS 66 HE2 -0.03 -0.07 0.05 -0.04 2.99 2.90 3iw5A1 LYS 66 HE3 0.06 0.28 0.24 -0.04 2.99 3.53 3iw5A1 ARG 67 H -0.20 0.44 -0.31 -0.55 8.46 7.83 3iw5A1 ARG 67 HA -0.12 0.03 0.42 -0.75 4.34 3.91 3iw5A1 ARG 67 HB2 -0.16 0.12 0.18 -0.04 1.90 1.99 3iw5A1 ARG 67 HB3 -0.28 -0.02 0.01 -0.04 1.80 1.47 3iw5A1 ARG 67 HG2 -0.17 -0.03 0.04 -0.04 1.67 1.47 3iw5A1 ARG 67 HG3 -0.19 0.04 0.07 -0.04 1.67 1.55 3iw5A1 ARG 67 HD2 -0.44 -0.00 -0.01 -0.04 3.22 2.73 3iw5A1 ARG 67 HD3 -0.41 0.01 0.00 -0.04 3.22 2.78 3iw5A1 THR 68 H -0.00 0.41 -0.29 -0.55 8.28 7.86 3iw5A1 THR 68 HA 0.13 0.02 0.53 -0.75 4.39 4.32 3iw5A1 THR 68 HB 0.03 0.15 0.21 -0.04 4.32 4.67 3iw5A1 THR 68 HG23 -0.15 -0.04 -0.12 -0.04 1.22 0.86 3iw5A1 TYR 69 H 0.16 0.54 -0.03 -0.55 8.29 8.40 3iw5A1 TYR 69 HA 0.18 0.01 0.30 -0.75 4.56 4.30 3iw5A1 TYR 69 HB2 0.28 0.01 0.08 -0.04 3.06 3.38 3iw5A1 TYR 69 HB3 -0.14 0.14 0.19 -0.04 2.98 3.13 3iw5A1 TYR 69 HD2 0.23 0.03 -0.18 -0.04 7.15 7.19 3iw5A1 TYR 69 HE2 0.25 0.01 -0.27 -0.04 6.85 6.80 3iw5A1 ARG 70 H 0.07 0.58 -0.08 -0.55 8.46 8.47 3iw5A1 ARG 70 HA -0.01 -0.02 0.48 -0.75 4.34 4.03 3iw5A1 ARG 70 HB2 0.05 -0.00 0.11 -0.04 1.90 2.02 3iw5A1 ARG 70 HB3 -0.02 0.09 0.14 -0.04 1.80 1.98 3iw5A1 ARG 70 HG2 0.02 0.05 -0.37 -0.04 1.67 1.32 3iw5A1 ARG 70 HG3 0.05 -0.07 -0.02 -0.04 1.67 1.59 3iw5A1 ARG 70 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 3iw5A1 ARG 70 HD3 0.01 0.00 -0.04 -0.04 3.22 3.16 3iw5A1 GLU 71 H 0.03 0.55 -0.25 -0.55 8.60 8.38 3iw5A1 GLU 71 HA 0.01 0.01 0.45 -0.75 4.29 4.01 3iw5A1 GLU 71 HB2 0.08 0.02 0.12 -0.04 2.09 2.27 3iw5A1 GLU 71 HB3 0.06 0.05 0.16 -0.04 1.99 2.23 3iw5A1 GLU 71 HG2 0.04 -0.01 -0.18 -0.04 2.34 2.15 3iw5A1 GLU 71 HG3 0.03 -0.05 0.03 -0.04 2.34 2.32 3iw5A1 LEU 72 H 0.03 0.68 -0.10 -0.55 8.37 8.43 3iw5A1 LEU 72 HA 0.02 -0.01 0.25 -0.75 4.35 3.85 3iw5A1 LEU 72 HB2 0.07 0.12 0.10 -0.04 1.64 1.89 3iw5A1 LEU 72 HB3 0.03 0.02 -0.05 -0.04 1.64 1.60 3iw5A1 LEU 72 HG 0.05 -0.06 -0.06 -0.04 1.64 1.53 3iw5A1 LEU 72 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.86 3iw5A1 LEU 72 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 3iw5A1 ARG 73 H -0.11 0.76 -0.07 -0.55 8.46 8.49 3iw5A1 ARG 73 HA 0.13 0.02 0.35 -0.75 4.34 4.10 3iw5A1 ARG 73 HB2 -0.18 0.11 0.12 -0.04 1.90 1.90 3iw5A1 ARG 73 HB3 0.16 -0.03 -0.11 -0.04 1.80 1.78 3iw5A1 ARG 73 HG2 0.05 0.00 0.01 -0.04 1.67 1.69 3iw5A1 ARG 73 HG3 -0.58 0.02 -0.02 -0.04 1.67 1.05 3iw5A1 ARG 73 HD2 -0.24 -0.05 -0.10 -0.04 3.22 2.78 3iw5A1 ARG 73 HD3 -0.11 -0.00 -0.08 -0.04 3.22 2.99 3iw5A1 LEU 74 H 0.03 0.59 -0.16 -0.55 8.37 8.28 3iw5A1 LEU 74 HA -0.30 -0.03 0.32 -0.75 4.35 3.59 3iw5A1 LEU 74 HB2 -0.10 0.07 0.15 -0.04 1.64 1.71 3iw5A1 LEU 74 HB3 -0.07 0.10 0.17 -0.04 1.64 1.79 3iw5A1 LEU 74 HG -0.17 0.01 -0.15 -0.04 1.64 1.28 3iw5A1 LEU 74 HD13 -0.56 -0.02 -0.00 -0.04 0.93 0.31 3iw5A1 LEU 74 HD23 -0.20 -0.02 -0.04 -0.04 0.89 0.59 3iw5A1 LEU 75 H 0.02 0.56 -0.19 -0.55 8.37 8.21 3iw5A1 LEU 75 HA 0.01 0.05 0.18 -0.75 4.35 3.84 3iw5A1 LEU 75 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 3iw5A1 LEU 75 HB3 0.02 -0.06 -0.08 -0.04 1.64 1.48 3iw5A1 LEU 75 HG -0.01 0.09 0.04 -0.04 1.64 1.72 3iw5A1 LEU 75 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.74 3iw5A1 LEU 75 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 3iw5A1 LYS 76 H 0.12 0.46 -0.24 -0.55 8.42 8.20 3iw5A1 LYS 76 HA 0.16 0.03 0.46 -0.75 4.32 4.21 3iw5A1 LYS 76 HB2 0.15 0.11 0.13 -0.04 1.87 2.21 3iw5A1 LYS 76 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.67 3iw5A1 LYS 76 HG2 0.37 -0.03 0.01 -0.04 1.46 1.77 3iw5A1 LYS 76 HG3 0.12 0.00 -0.01 -0.04 1.46 1.53 3iw5A1 LYS 76 HD2 0.19 0.04 -0.09 -0.04 1.69 1.78 3iw5A1 LYS 76 HD3 0.13 -0.07 -0.11 -0.04 1.68 1.58 3iw5A1 LYS 76 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.95 3iw5A1 LYS 76 HE3 0.26 -0.04 -0.07 -0.04 2.99 3.09 3iw5A1 HIS 77 H 0.26 0.43 -0.29 -0.55 8.41 8.27 3iw5A1 HIS 77 HA 0.12 0.10 0.76 -0.75 4.63 4.85 3iw5A1 HIS 77 HB2 0.09 0.09 0.08 -0.04 3.26 3.49 3iw5A1 HIS 77 HB3 0.17 -0.09 0.04 -0.04 3.20 3.28 3iw5A1 HIS 77 HD2 0.15 -0.02 0.01 -0.04 6.97 7.06 3iw5A1 HIS 77 HE1 0.09 -0.08 -0.04 -0.04 7.75 7.68 3iw5A1 MET 78 H 0.10 0.32 -0.13 -0.55 8.47 8.22 3iw5A1 MET 78 HA 0.28 -0.03 0.60 -0.75 4.52 4.62 3iw5A1 MET 78 HB2 0.05 0.12 0.23 -0.04 2.15 2.50 3iw5A1 MET 78 HB3 0.07 -0.06 -0.07 -0.04 2.03 1.92 3iw5A1 MET 78 HG2 -0.03 0.25 -0.00 -0.04 2.63 2.81 3iw5A1 MET 78 HG3 -0.03 -0.08 -0.07 -0.04 2.56 2.35 3iw5A1 MET 78 HE3 -0.06 -0.00 -0.20 -0.04 2.10 1.79 3iw5A1 LYS 79 H 0.24 0.16 0.06 -0.55 8.42 8.33 3iw5A1 LYS 79 HA 0.01 0.15 0.78 -0.75 4.32 4.49 3iw5A1 LYS 79 HB2 0.09 -0.05 0.17 -0.04 1.87 2.04 3iw5A1 LYS 79 HB3 0.01 -0.05 0.02 -0.04 1.79 1.74 3iw5A1 LYS 79 HG2 0.05 0.06 -0.12 -0.04 1.46 1.41 3iw5A1 LYS 79 HG3 0.09 0.04 -0.67 -0.04 1.46 0.88 3iw5A1 LYS 79 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.66 3iw5A1 LYS 79 HD3 0.02 -0.09 0.00 -0.04 1.68 1.58 3iw5A1 LYS 79 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 3iw5A1 LYS 79 HE3 -0.00 0.29 0.04 -0.04 2.99 3.28 3iw5A1 HIS 80 H -0.08 0.43 0.03 -0.55 8.41 8.24 3iw5A1 HIS 80 HA -0.31 0.10 0.67 -0.75 4.63 4.34 3iw5A1 HIS 80 HB2 -1.48 0.08 -0.43 -0.04 3.26 1.40 3iw5A1 HIS 80 HB3 -0.50 -0.03 -0.13 -0.04 3.20 2.50 3iw5A1 HIS 80 HD2 -0.51 0.06 -0.12 -0.04 6.97 6.36 3iw5A1 HIS 80 HE1 -0.18 -0.01 -0.24 -0.04 7.75 7.27 3iw5A1 GLU 81 H -0.53 0.17 0.13 -0.55 8.60 7.83 3iw5A1 GLU 81 HA -0.11 0.10 0.40 -0.75 4.29 3.93 3iw5A1 GLU 81 HB2 -0.20 -0.00 0.09 -0.04 2.09 1.94 3iw5A1 GLU 81 HB3 -0.11 0.01 0.06 -0.04 1.99 1.92 3iw5A1 GLU 81 HG2 -0.10 0.01 0.04 -0.04 2.34 2.25 3iw5A1 GLU 81 HG3 -0.17 -0.02 0.06 -0.04 2.34 2.17 3iw5A1 ASN 82 H 0.44 0.01 -0.30 -0.55 8.53 8.14 3iw5A1 ASN 82 HA -0.04 0.45 0.97 -0.75 4.76 5.39 3iw5A1 ASN 82 HB2 -0.01 -0.08 0.09 -0.04 2.88 2.83 3iw5A1 ASN 82 HB3 -0.10 0.02 0.14 -0.04 2.79 2.82 3iw5A1 ASN 82 HD21 -0.11 -0.04 -0.05 -0.04 7.03 6.79 3iw5A1 ASN 82 HD22 -0.10 0.39 -0.08 -0.04 7.74 7.91 3iw5A1 VAL 83 H -0.00 0.55 -0.33 -0.55 8.24 7.91 3iw5A1 VAL 83 HA -0.06 -0.00 0.87 -0.75 4.13 4.19 3iw5A1 VAL 83 HB -0.07 0.03 -0.10 -0.04 2.12 1.94 3iw5A1 VAL 83 HG13 -0.00 0.06 -0.08 -0.04 0.97 0.91 3iw5A1 VAL 83 HG23 -0.19 -0.05 -0.20 -0.04 0.95 0.47 3iw5A1 ILE 84 H -0.03 0.54 0.19 -0.55 8.25 8.40 3iw5A1 ILE 84 HA -0.00 -0.01 0.44 -0.75 4.18 3.86 3iw5A1 ILE 84 HB -0.01 -0.00 0.06 -0.04 1.89 1.90 3iw5A1 ILE 84 HG12 0.02 0.14 -0.07 -0.04 1.49 1.53 3iw5A1 ILE 84 HG13 0.02 -0.04 0.07 -0.04 1.21 1.23 3iw5A1 ILE 84 HG23 -0.02 -0.01 0.04 -0.04 0.93 0.90 3iw5A1 ILE 84 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.76 3iw5A1 GLY 85 H 0.02 0.06 0.24 -0.55 8.43 8.20 3iw5A1 GLY 85 HA2 0.04 0.31 0.81 -0.51 4.01 4.66 3iw5A1 GLY 85 HA3 0.04 0.08 0.35 -0.51 4.01 3.97 3iw5A1 LEU 86 H 0.11 0.35 0.19 -0.55 8.37 8.48 3iw5A1 LEU 86 HA 0.06 0.22 1.28 -0.75 4.35 5.15 3iw5A1 LEU 86 HB2 0.17 0.06 0.00 -0.04 1.64 1.82 3iw5A1 LEU 86 HB3 -0.10 0.01 0.06 -0.04 1.64 1.56 3iw5A1 LEU 86 HG 0.03 -0.03 -0.32 -0.04 1.64 1.28 3iw5A1 LEU 86 HD13 -0.05 0.01 -0.17 -0.04 0.93 0.68 3iw5A1 LEU 86 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.79 3iw5A1 LEU 87 H 0.10 0.51 0.37 -0.55 8.37 8.80 3iw5A1 LEU 87 HA 0.20 0.19 0.82 -0.75 4.35 4.81 3iw5A1 LEU 87 HB2 0.13 -0.02 -0.13 -0.04 1.64 1.58 3iw5A1 LEU 87 HB3 0.14 -0.03 -0.02 -0.04 1.64 1.69 3iw5A1 LEU 87 HG 0.12 -0.04 -0.07 -0.04 1.64 1.61 3iw5A1 LEU 87 HD13 0.13 -0.04 -0.24 -0.04 0.93 0.74 3iw5A1 LEU 87 HD23 0.12 0.03 -0.02 -0.04 0.89 0.98 3iw5A1 ASP 88 H 0.02 0.39 0.29 -0.55 8.40 8.56 3iw5A1 ASP 88 HA 0.15 0.19 0.46 -0.75 4.63 4.67 3iw5A1 ASP 88 HB2 0.27 0.08 -0.41 -0.04 2.71 2.61 3iw5A1 ASP 88 HB3 0.27 -0.11 -0.14 -0.04 2.70 2.68 3iw5A1 VAL 89 H -0.14 0.38 0.12 -0.55 8.24 8.05 3iw5A1 VAL 89 HA -0.20 0.21 0.74 -0.75 4.13 4.12 3iw5A1 VAL 89 HB -0.37 0.02 0.10 -0.04 2.12 1.82 3iw5A1 VAL 89 HG13 -0.75 0.02 -0.03 -0.04 0.97 0.18 3iw5A1 VAL 89 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.69 3iw5A1 PHE 90 H -0.38 0.45 0.34 -0.55 8.34 8.19 3iw5A1 PHE 90 HA 0.11 0.23 0.89 -0.75 4.62 5.10 3iw5A1 PHE 90 HB2 0.20 0.07 0.04 -0.04 3.15 3.42 3iw5A1 PHE 90 HB3 0.10 0.02 -0.25 -0.04 3.06 2.89 3iw5A1 PHE 90 HD2 0.10 -0.00 -0.35 -0.04 7.28 6.99 3iw5A1 PHE 90 HE2 -0.66 0.11 -0.11 -0.04 7.38 6.67 3iw5A1 PHE 90 HZ -0.34 -0.03 -0.15 -0.04 7.32 6.76 3iw5A1 THR 91 H 0.39 0.33 0.18 -0.55 8.28 8.63 3iw5A1 THR 91 HA 0.43 0.14 0.59 -0.75 4.39 4.80 3iw5A1 THR 91 HB 0.55 0.07 0.10 -0.04 4.32 5.01 3iw5A1 THR 91 HG23 0.21 0.03 -0.07 -0.04 1.22 1.36 3iw5A1 PRO 92 HA -0.75 0.13 0.50 -0.51 4.44 3.80 3iw5A1 PRO 92 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.20 3iw5A1 PRO 92 HB3 -0.09 0.00 0.02 -0.04 2.02 1.91 3iw5A1 PRO 92 HG2 0.20 -0.02 0.06 -0.04 2.03 2.23 3iw5A1 PRO 92 HG3 0.25 0.21 0.06 -0.04 2.03 2.50 3iw5A1 PRO 92 HD2 0.27 0.01 0.22 -0.04 3.68 4.14 3iw5A1 PRO 92 HD3 0.48 0.17 0.08 -0.04 3.65 4.34 3iw5A1 ALA 93 H 0.17 -0.00 -0.22 -0.55 8.40 7.80 3iw5A1 ALA 93 HA 0.04 -0.01 0.16 -0.75 4.34 3.79 3iw5A1 ALA 93 HB3 0.28 0.01 -0.17 -0.04 1.41 1.49 3iw5A1 ARG 94 H 0.03 0.03 0.13 -0.55 8.46 8.10 3iw5A1 ARG 94 HA 0.05 0.36 0.90 -0.75 4.34 4.89 3iw5A1 ARG 94 HB2 0.01 -0.09 0.07 -0.04 1.90 1.85 3iw5A1 ARG 94 HB3 0.02 0.00 0.14 -0.04 1.80 1.93 3iw5A1 ARG 94 HG2 -0.02 0.09 0.00 -0.04 1.67 1.70 3iw5A1 ARG 94 HG3 -0.04 0.03 -0.07 -0.04 1.67 1.55 3iw5A1 ARG 94 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 3iw5A1 ARG 94 HD3 0.00 -0.02 0.01 -0.04 3.22 3.18 3iw5A1 SER 95 H 0.05 0.16 -0.03 -0.55 8.46 8.09 3iw5A1 SER 95 HA 0.02 0.24 0.67 -0.75 4.49 4.66 3iw5A1 SER 95 HB2 -0.07 -0.03 0.06 -0.04 3.95 3.87 3iw5A1 SER 95 HB3 -0.01 0.18 -0.26 -0.04 3.93 3.81 3iw5A1 LEU 96 H -0.44 0.22 0.12 -0.55 8.37 7.71 3iw5A1 LEU 96 HA -0.92 0.12 0.32 -0.75 4.35 3.12 3iw5A1 LEU 96 HB2 -0.66 0.06 0.13 -0.04 1.64 1.13 3iw5A1 LEU 96 HB3 -0.28 -0.03 0.13 -0.04 1.64 1.42 3iw5A1 LEU 96 HG -0.17 0.01 -0.13 -0.04 1.64 1.31 3iw5A1 LEU 96 HD13 -0.18 0.00 -0.03 -0.04 0.93 0.67 3iw5A1 LEU 96 HD23 -0.11 0.01 0.02 -0.04 0.89 0.76 3iw5A1 GLU 97 H -0.13 0.03 -0.25 -0.55 8.60 7.70 3iw5A1 GLU 97 HA -0.06 0.12 0.38 -0.75 4.29 3.98 3iw5A1 GLU 97 HB2 -0.03 0.05 -0.07 -0.04 2.09 2.00 3iw5A1 GLU 97 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 3iw5A1 GLU 97 HG2 -0.05 -0.04 -0.03 -0.04 2.34 2.17 3iw5A1 GLU 97 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.30 3iw5A1 GLU 98 H -0.02 0.15 -0.21 -0.55 8.60 7.98 3iw5A1 GLU 98 HA 0.01 0.33 1.09 -0.75 4.29 4.97 3iw5A1 GLU 98 HB2 0.03 0.00 0.21 -0.04 2.09 2.29 3iw5A1 GLU 98 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 3iw5A1 GLU 98 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 3iw5A1 GLU 98 HG3 0.03 -0.07 0.11 -0.04 2.34 2.37 3iw5A1 PHE 99 H 0.09 0.42 -0.43 -0.55 8.34 7.87 3iw5A1 PHE 99 HA 0.06 -0.06 0.46 -0.75 4.62 4.33 3iw5A1 PHE 99 HB2 -0.13 -0.00 -0.03 -0.04 3.15 2.95 3iw5A1 PHE 99 HB3 -0.19 0.17 0.20 -0.04 3.06 3.20 3iw5A1 PHE 99 HD2 -0.01 -0.05 -0.03 -0.04 7.28 7.16 3iw5A1 PHE 99 HE2 0.14 0.09 -0.06 -0.04 7.38 7.51 3iw5A1 PHE 99 HZ 0.31 0.03 -0.24 -0.04 7.32 7.39 3iw5A1 ASN 100 H 0.01 0.05 0.30 -0.55 8.53 8.35 3iw5A1 ASN 100 HA 0.01 0.14 0.77 -0.75 4.76 4.93 3iw5A1 ASN 100 HB2 -0.01 0.05 -0.06 -0.04 2.88 2.82 3iw5A1 ASN 100 HB3 -0.04 -0.03 0.08 -0.04 2.79 2.75 3iw5A1 ASN 100 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.96 3iw5A1 ASN 100 HD22 0.03 -0.09 0.04 -0.04 7.74 7.68 3iw5A1 ASP 101 H -0.08 0.09 0.24 -0.55 8.40 8.11 3iw5A1 ASP 101 HA -0.27 0.18 0.78 -0.75 4.63 4.56 3iw5A1 ASP 101 HB2 0.11 -0.07 0.10 -0.04 2.71 2.80 3iw5A1 ASP 101 HB3 -0.17 0.06 0.06 -0.04 2.70 2.62 3iw5A1 VAL 102 H -0.41 0.30 0.23 -0.55 8.24 7.81 3iw5A1 VAL 102 HA 0.07 0.27 0.91 -0.75 4.13 4.63 3iw5A1 VAL 102 HB -0.25 -0.08 0.06 -0.04 2.12 1.80 3iw5A1 VAL 102 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.79 3iw5A1 VAL 102 HG23 0.11 -0.01 -0.30 -0.04 0.95 0.70 3iw5A1 TYR 103 H -0.16 0.55 0.35 -0.55 8.29 8.48 3iw5A1 TYR 103 HA -0.35 0.31 1.22 -0.75 4.56 4.99 3iw5A1 TYR 103 HB2 -1.92 -0.00 0.12 -0.04 3.06 1.22 3iw5A1 TYR 103 HB3 -0.66 0.01 -0.06 -0.04 2.98 2.23 3iw5A1 TYR 103 HD2 -0.17 0.05 -0.18 -0.04 7.15 6.82 3iw5A1 TYR 103 HE2 -0.27 -0.05 -0.05 -0.04 6.85 6.43 3iw5A1 LEU 104 H -0.11 0.54 0.38 -0.55 8.37 8.63 3iw5A1 LEU 104 HA -0.15 0.25 1.05 -0.75 4.35 4.75 3iw5A1 LEU 104 HB2 -0.04 -0.08 0.10 -0.04 1.64 1.58 3iw5A1 LEU 104 HB3 -0.06 0.10 0.04 -0.04 1.64 1.68 3iw5A1 LEU 104 HG -0.11 -0.08 -0.20 -0.04 1.64 1.21 3iw5A1 LEU 104 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 3iw5A1 LEU 104 HD23 -0.09 0.05 -0.17 -0.04 0.89 0.63 3iw5A1 VAL 105 H -0.06 0.69 0.35 -0.55 8.24 8.66 3iw5A1 VAL 105 HA 0.01 0.31 1.26 -0.75 4.13 4.95 3iw5A1 VAL 105 HB 0.09 -0.08 0.05 -0.04 2.12 2.13 3iw5A1 VAL 105 HG13 0.04 0.01 -0.16 -0.04 0.97 0.83 3iw5A1 VAL 105 HG23 -0.06 -0.00 -0.28 -0.04 0.95 0.57 3iw5A1 THR 106 H 0.04 0.62 0.31 -0.55 8.28 8.70 3iw5A1 THR 106 HA 0.08 0.06 0.86 -0.75 4.39 4.64 3iw5A1 THR 106 HB 0.04 0.09 -0.08 -0.04 4.32 4.33 3iw5A1 THR 106 HG23 0.05 0.01 -0.17 -0.04 1.22 1.06 3iw5A1 HIS 107 H 0.17 0.17 0.10 -0.55 8.41 8.31 3iw5A1 HIS 107 HA 0.04 0.11 0.46 -0.75 4.63 4.49 3iw5A1 HIS 107 HB2 0.03 0.01 0.10 -0.04 3.26 3.36 3iw5A1 HIS 107 HB3 0.02 -0.01 0.01 -0.04 3.20 3.18 3iw5A1 HIS 107 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 3iw5A1 HIS 107 HE1 0.03 -0.06 0.02 -0.04 7.75 7.70 3iw5A1 LEU 108 H -0.24 0.45 0.07 -0.55 8.37 8.10 3iw5A1 LEU 108 HA 0.03 -0.01 0.38 -0.75 4.35 4.00 3iw5A1 LEU 108 HB2 -0.03 -0.03 -0.34 -0.04 1.64 1.20 3iw5A1 LEU 108 HB3 -0.05 0.02 -0.08 -0.04 1.64 1.49 3iw5A1 LEU 108 HG 0.03 -0.02 -0.29 -0.04 1.64 1.32 3iw5A1 LEU 108 HD13 0.02 0.02 -0.06 -0.04 0.93 0.86 3iw5A1 LEU 108 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 3iw5A1 MET 109 H 0.06 -0.01 0.14 -0.55 8.47 8.12 3iw5A1 MET 109 HA 0.10 0.19 0.77 -0.75 4.52 4.83 3iw5A1 MET 109 HB2 0.04 -0.06 0.01 -0.04 2.15 2.09 3iw5A1 MET 109 HB3 0.04 0.03 -0.20 -0.04 2.03 1.86 3iw5A1 MET 109 HG2 0.10 0.18 -0.35 -0.04 2.63 2.52 3iw5A1 MET 109 HG3 0.04 -0.02 -0.17 -0.04 2.56 2.37 3iw5A1 MET 109 HE3 0.10 0.05 -0.25 -0.04 2.10 1.96 3iw5A1 GLY 110 H 0.04 0.05 0.05 -0.55 8.43 8.02 3iw5A1 GLY 110 HA2 0.03 0.00 0.31 -0.51 4.01 3.84 3iw5A1 GLY 110 HA3 0.03 0.16 0.31 -0.51 4.01 4.00 3iw5A1 ALA 111 H 0.03 0.28 -0.40 -0.55 8.40 7.75 3iw5A1 ALA 111 HA 0.02 0.07 0.86 -0.75 4.34 4.54 3iw5A1 ALA 111 HB3 0.02 0.07 -0.09 -0.04 1.41 1.37 3iw5A1 ASP 112 H 0.01 0.05 0.18 -0.55 8.40 8.09 3iw5A1 ASP 112 HA -0.01 0.38 1.06 -0.75 4.63 5.31 3iw5A1 ASP 112 HB2 -0.02 0.15 0.21 -0.04 2.71 3.00 3iw5A1 ASP 112 HB3 -0.00 0.00 0.02 -0.04 2.70 2.68 3iw5A1 LEU 113 H -0.04 0.55 0.26 -0.55 8.37 8.60 3iw5A1 LEU 113 HA -0.02 0.10 0.32 -0.75 4.35 3.99 3iw5A1 LEU 113 HB2 -0.06 0.16 0.12 -0.04 1.64 1.81 3iw5A1 LEU 113 HB3 -0.07 -0.14 0.16 -0.04 1.64 1.55 3iw5A1 LEU 113 HG -0.05 -0.04 -0.16 -0.04 1.64 1.34 3iw5A1 LEU 113 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.78 3iw5A1 LEU 113 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.67 3iw5A1 ASN 114 H -0.02 0.08 -0.17 -0.55 8.53 7.87 3iw5A1 ASN 114 HA 0.01 0.06 0.53 -0.75 4.76 4.61 3iw5A1 ASN 114 HB2 0.01 0.02 -0.07 -0.04 2.88 2.80 3iw5A1 ASN 114 HB3 0.03 0.05 -0.02 -0.04 2.79 2.81 3iw5A1 ASN 114 HD21 -0.01 -0.05 -0.09 -0.04 7.03 6.84 3iw5A1 ASN 114 HD22 0.00 0.06 -0.06 -0.04 7.74 7.69 3iw5A1 ASN 115 H 0.01 0.11 -0.31 -0.55 8.53 7.78 3iw5A1 ASN 115 HA 0.02 0.05 0.33 -0.75 4.76 4.40 3iw5A1 ASN 115 HB2 0.01 0.15 0.11 -0.04 2.88 3.12 3iw5A1 ASN 115 HB3 0.02 0.06 0.05 -0.04 2.79 2.87 3iw5A1 ASN 115 HD21 0.01 0.03 0.00 -0.04 7.03 7.03 3iw5A1 ASN 115 HD22 0.01 0.02 -0.07 -0.04 7.74 7.67 3iw5A1 ILE 116 H 0.01 0.27 -0.27 -0.55 8.25 7.71 3iw5A1 ILE 116 HA 0.04 0.09 0.41 -0.75 4.18 3.96 3iw5A1 ILE 116 HB 0.01 0.02 -0.01 -0.04 1.89 1.87 3iw5A1 ILE 116 HG12 0.03 -0.06 -0.23 -0.04 1.49 1.20 3iw5A1 ILE 116 HG13 0.04 -0.02 -0.27 -0.04 1.21 0.91 3iw5A1 ILE 116 HG23 0.06 -0.01 -0.25 -0.04 0.93 0.69 3iw5A1 ILE 116 HD13 0.07 -0.01 -0.21 -0.04 0.88 0.68 3iw5A1 VAL 117 H 0.01 0.27 -0.18 -0.55 8.24 7.78 3iw5A1 VAL 117 HA 0.01 0.17 0.67 -0.75 4.13 4.22 3iw5A1 VAL 117 HB 0.00 -0.09 0.07 -0.04 2.12 2.06 3iw5A1 VAL 117 HG13 0.00 -0.04 -0.18 -0.04 0.97 0.71 3iw5A1 VAL 117 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 3iw5A1 LYS 118 H 0.02 0.71 0.09 -0.55 8.42 8.69 3iw5A1 LYS 118 HA 0.03 -0.01 0.33 -0.75 4.32 3.91 3iw5A1 LYS 118 HB2 0.03 0.12 -0.04 -0.04 1.87 1.94 3iw5A1 LYS 118 HB3 0.02 -0.07 0.13 -0.04 1.79 1.84 3iw5A1 LYS 118 HG2 0.02 0.00 0.01 -0.04 1.46 1.46 3iw5A1 LYS 118 HG3 0.03 0.10 -0.35 -0.04 1.46 1.19 3iw5A1 LYS 118 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 3iw5A1 LYS 118 HD3 0.02 -0.07 0.00 -0.04 1.68 1.59 3iw5A1 LYS 118 HE2 0.03 0.20 -0.01 -0.04 2.99 3.17 3iw5A1 LYS 118 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.89 3iw5A1 SER 119 H 0.04 0.00 -0.11 -0.55 8.46 7.84 3iw5A1 SER 119 HA 0.04 -0.03 0.18 -0.75 4.49 3.93 3iw5A1 SER 119 HB2 0.03 0.07 0.16 -0.04 3.95 4.17 3iw5A1 SER 119 HB3 0.05 -0.06 0.10 -0.04 3.93 3.99 3iw5A1 GLN 120 H 0.02 0.36 -0.72 -0.55 8.47 7.58 3iw5A1 GLN 120 HA 0.02 0.04 0.60 -0.75 4.36 4.26 3iw5A1 GLN 120 HB2 0.02 0.15 0.09 -0.04 2.15 2.38 3iw5A1 GLN 120 HB3 0.03 0.01 -0.04 -0.04 2.02 1.97 3iw5A1 GLN 120 HG2 0.03 -0.06 0.03 -0.04 2.40 2.35 3iw5A1 GLN 120 HG3 0.03 0.06 0.06 -0.04 2.39 2.50 3iw5A1 GLN 120 HE21 0.01 -0.03 0.05 -0.04 6.97 6.96 3iw5A1 GLN 120 HE22 0.02 -0.04 0.11 -0.04 7.69 7.73 3iw5A1 LYS 121 H 0.02 0.07 0.12 -0.55 8.42 8.07 3iw5A1 LYS 121 HA 0.02 0.13 0.37 -0.75 4.32 4.09 3iw5A1 LYS 121 HB2 0.02 -0.06 0.10 -0.04 1.87 1.89 3iw5A1 LYS 121 HB3 0.03 -0.09 -0.05 -0.04 1.79 1.63 3iw5A1 LYS 121 HG2 0.02 0.19 -0.08 -0.04 1.46 1.55 3iw5A1 LYS 121 HG3 0.02 -0.03 -0.47 -0.04 1.46 0.93 3iw5A1 LYS 121 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 3iw5A1 LYS 121 HD3 0.02 -0.13 -0.00 -0.04 1.68 1.52 3iw5A1 LYS 121 HE2 0.02 -0.13 0.02 -0.04 2.99 2.86 3iw5A1 LYS 121 HE3 0.03 0.03 0.04 -0.04 2.99 3.05 3iw5A1 LEU 122 H 0.01 0.56 0.25 -0.55 8.37 8.64 3iw5A1 LEU 122 HA 0.07 0.12 0.89 -0.75 4.35 4.67 3iw5A1 LEU 122 HB2 -0.01 -0.02 -0.02 -0.04 1.64 1.56 3iw5A1 LEU 122 HB3 0.03 -0.14 0.10 -0.04 1.64 1.58 3iw5A1 LEU 122 HG -0.04 0.16 0.03 -0.04 1.64 1.74 3iw5A1 LEU 122 HD13 -0.33 -0.03 -0.10 -0.04 0.93 0.42 3iw5A1 LEU 122 HD23 0.00 0.01 -0.16 -0.04 0.89 0.71 3iw5A1 THR 123 H 0.12 0.12 0.14 -0.55 8.28 8.11 3iw5A1 THR 123 HA 0.06 0.18 0.61 -0.75 4.39 4.49 3iw5A1 THR 123 HB 0.06 -0.02 0.15 -0.04 4.32 4.46 3iw5A1 THR 123 HG23 0.06 0.05 0.09 -0.04 1.22 1.38 3iw5A1 ASP 124 H 0.07 0.22 0.20 -0.55 8.40 8.33 3iw5A1 ASP 124 HA 0.12 0.14 0.41 -0.75 4.63 4.55 3iw5A1 ASP 124 HB2 0.08 0.08 0.21 -0.04 2.71 3.04 3iw5A1 ASP 124 HB3 0.06 0.01 0.10 -0.04 2.70 2.83 3iw5A1 ASP 125 H 0.08 0.09 -0.26 -0.55 8.40 7.77 3iw5A1 ASP 125 HA 0.09 0.11 0.42 -0.75 4.63 4.49 3iw5A1 ASP 125 HB2 0.05 -0.03 0.07 -0.04 2.71 2.76 3iw5A1 ASP 125 HB3 0.08 0.09 -0.04 -0.04 2.70 2.79 3iw5A1 HIS 126 H 0.20 0.16 -0.24 -0.55 8.41 7.98 3iw5A1 HIS 126 HA 0.12 0.10 0.26 -0.75 4.63 4.37 3iw5A1 HIS 126 HB2 0.06 -0.09 0.11 -0.04 3.26 3.30 3iw5A1 HIS 126 HB3 0.07 0.11 0.08 -0.04 3.20 3.42 3iw5A1 HIS 126 HD2 0.21 -0.05 0.05 -0.04 6.97 7.14 3iw5A1 HIS 126 HE1 0.05 0.09 -0.04 -0.04 7.75 7.81 3iw5A1 VAL 127 H 0.16 0.49 -0.18 -0.55 8.24 8.17 3iw5A1 VAL 127 HA 0.05 0.05 0.29 -0.75 4.13 3.76 3iw5A1 VAL 127 HB 0.15 0.02 0.02 -0.04 2.12 2.27 3iw5A1 VAL 127 HG13 0.13 -0.01 -0.15 -0.04 0.97 0.90 3iw5A1 VAL 127 HG23 0.04 0.05 -0.24 -0.04 0.95 0.76 3iw5A1 GLN 128 H 0.14 0.41 -0.35 -0.55 8.47 8.12 3iw5A1 GLN 128 HA 0.16 -0.01 0.31 -0.75 4.36 4.06 3iw5A1 GLN 128 HB2 0.21 0.10 0.19 -0.04 2.15 2.61 3iw5A1 GLN 128 HB3 0.24 -0.03 -0.02 -0.04 2.02 2.16 3iw5A1 GLN 128 HG2 -1.76 0.00 0.03 -0.04 2.40 0.63 3iw5A1 GLN 128 HG3 -0.54 0.06 0.11 -0.04 2.39 1.98 3iw5A1 GLN 128 HE21 -0.14 -0.07 -0.01 -0.04 6.97 6.71 3iw5A1 GLN 128 HE22 -0.17 -0.07 -0.02 -0.04 7.69 7.38 3iw5A1 PHE 129 H 0.28 0.51 -0.12 -0.55 8.34 8.45 3iw5A1 PHE 129 HA -0.56 -0.00 0.39 -0.75 4.62 3.69 3iw5A1 PHE 129 HB2 -0.28 -0.00 0.12 -0.04 3.15 2.94 3iw5A1 PHE 129 HB3 0.02 0.14 0.13 -0.04 3.06 3.31 3iw5A1 PHE 129 HD2 -0.44 -0.02 -0.01 -0.04 7.28 6.77 3iw5A1 PHE 129 HE2 -0.06 0.06 -0.06 -0.04 7.38 7.28 3iw5A1 PHE 129 HZ -0.03 -0.04 -0.05 -0.04 7.32 7.16 3iw5A1 LEU 130 H 0.12 0.45 -0.26 -0.55 8.37 8.14 3iw5A1 LEU 130 HA -0.23 0.11 0.47 -0.75 4.35 3.94 3iw5A1 LEU 130 HB2 -0.01 0.06 0.09 -0.04 1.64 1.74 3iw5A1 LEU 130 HB3 -0.07 -0.07 -0.10 -0.04 1.64 1.36 3iw5A1 LEU 130 HG 0.11 0.06 -0.03 -0.04 1.64 1.74 3iw5A1 LEU 130 HD13 -0.24 -0.02 -0.12 -0.04 0.93 0.51 3iw5A1 LEU 130 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 3iw5A1 ILE 131 H 0.11 0.61 -0.03 -0.55 8.25 8.39 3iw5A1 ILE 131 HA -0.01 -0.00 0.45 -0.75 4.18 3.86 3iw5A1 ILE 131 HB 0.44 0.10 0.07 -0.04 1.89 2.46 3iw5A1 ILE 131 HG12 0.12 0.22 0.09 -0.04 1.49 1.87 3iw5A1 ILE 131 HG13 0.14 -0.06 -0.02 -0.04 1.21 1.24 3iw5A1 ILE 131 HG23 0.19 -0.03 -0.10 -0.04 0.93 0.95 3iw5A1 ILE 131 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.71 3iw5A1 TYR 132 H 0.11 0.62 -0.26 -0.55 8.29 8.21 3iw5A1 TYR 132 HA -0.76 -0.03 0.28 -0.75 4.56 3.29 3iw5A1 TYR 132 HB2 -0.11 0.02 0.04 -0.04 3.06 2.96 3iw5A1 TYR 132 HB3 -0.25 0.13 0.09 -0.04 2.98 2.91 3iw5A1 TYR 132 HD2 -0.33 0.01 -0.06 -0.04 7.15 6.72 3iw5A1 TYR 132 HE2 0.08 0.01 -0.02 -0.04 6.85 6.87 3iw5A1 GLN 133 H -0.23 0.43 -0.27 -0.55 8.47 7.86 3iw5A1 GLN 133 HA -0.36 0.03 0.47 -0.75 4.36 3.74 3iw5A1 GLN 133 HB2 -0.29 0.10 0.14 -0.04 2.15 2.06 3iw5A1 GLN 133 HB3 -0.23 0.03 0.07 -0.04 2.02 1.85 3iw5A1 GLN 133 HG2 -0.28 -0.06 0.07 -0.04 2.40 2.09 3iw5A1 GLN 133 HG3 -0.53 0.19 0.16 -0.04 2.39 2.17 3iw5A1 GLN 133 HE21 -0.79 0.48 0.20 -0.04 6.97 6.82 3iw5A1 GLN 133 HE22 -1.29 0.24 -0.01 -0.04 7.69 6.59 3iw5A1 ILE 134 H -0.19 0.45 -0.15 -0.55 8.25 7.82 3iw5A1 ILE 134 HA -0.16 0.04 0.41 -0.75 4.18 3.72 3iw5A1 ILE 134 HB -0.12 0.10 0.12 -0.04 1.89 1.95 3iw5A1 ILE 134 HG12 -0.13 -0.04 -0.05 -0.04 1.49 1.24 3iw5A1 ILE 134 HG13 -0.13 0.37 0.10 -0.04 1.21 1.52 3iw5A1 ILE 134 HG23 -0.12 -0.03 -0.10 -0.04 0.93 0.63 3iw5A1 ILE 134 HD13 -0.08 -0.04 -0.11 -0.04 0.88 0.61 3iw5A1 LEU 135 H -0.24 0.69 -0.14 -0.55 8.37 8.14 3iw5A1 LEU 135 HA -0.17 -0.08 0.35 -0.75 4.35 3.70 3iw5A1 LEU 135 HB2 -0.37 0.16 0.08 -0.04 1.64 1.48 3iw5A1 LEU 135 HB3 -0.17 -0.03 0.01 -0.04 1.64 1.41 3iw5A1 LEU 135 HG -0.11 0.08 -0.01 -0.04 1.64 1.56 3iw5A1 LEU 135 HD13 -0.15 -0.01 -0.20 -0.04 0.93 0.52 3iw5A1 LEU 135 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.74 3iw5A1 ARG 136 H -0.43 0.64 -0.11 -0.55 8.46 8.01 3iw5A1 ARG 136 HA -0.19 -0.00 0.44 -0.75 4.34 3.83 3iw5A1 ARG 136 HB2 -0.76 0.09 0.16 -0.04 1.90 1.35 3iw5A1 ARG 136 HB3 -0.31 0.05 0.21 -0.04 1.80 1.71 3iw5A1 ARG 136 HG2 0.14 -0.07 -0.06 -0.04 1.67 1.64 3iw5A1 ARG 136 HG3 -0.05 -0.04 0.12 -0.04 1.67 1.66 3iw5A1 ARG 136 HD2 -0.24 0.01 0.08 -0.04 3.22 3.02 3iw5A1 ARG 136 HD3 -0.19 -0.04 0.04 -0.04 3.22 2.99 3iw5A1 GLY 137 H -0.21 0.78 -0.06 -0.55 8.43 8.39 3iw5A1 GLY 137 HA2 -0.59 -0.04 0.41 -0.51 4.01 3.28 3iw5A1 GLY 137 HA3 -0.22 0.19 0.29 -0.51 4.01 3.76 3iw5A1 LEU 138 H -0.21 0.71 -0.05 -0.55 8.37 8.26 3iw5A1 LEU 138 HA -0.30 -0.02 0.49 -0.75 4.35 3.76 3iw5A1 LEU 138 HB2 -0.21 0.16 0.18 -0.04 1.64 1.73 3iw5A1 LEU 138 HB3 -0.36 -0.14 -0.09 -0.04 1.64 1.01 3iw5A1 LEU 138 HG -0.19 0.10 -0.01 -0.04 1.64 1.50 3iw5A1 LEU 138 HD13 -0.09 -0.02 -0.15 -0.04 0.93 0.63 3iw5A1 LEU 138 HD23 -0.41 -0.03 0.05 -0.04 0.89 0.46 3iw5A1 LYS 139 H -0.16 0.80 -0.12 -0.55 8.42 8.38 3iw5A1 LYS 139 HA -0.03 -0.17 0.48 -0.75 4.32 3.83 3iw5A1 LYS 139 HB2 -0.03 -0.10 -0.04 -0.04 1.87 1.66 3iw5A1 LYS 139 HB3 -0.03 0.26 0.11 -0.04 1.79 2.08 3iw5A1 LYS 139 HG2 0.03 -0.01 -0.17 -0.04 1.46 1.27 3iw5A1 LYS 139 HG3 0.04 -0.23 0.02 -0.04 1.46 1.25 3iw5A1 LYS 139 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.62 3iw5A1 LYS 139 HD3 0.08 0.33 -0.12 -0.04 1.68 1.92 3iw5A1 LYS 139 HE2 0.06 -0.05 -0.04 -0.04 2.99 2.91 3iw5A1 LYS 139 HE3 0.06 -0.18 -0.00 -0.04 2.99 2.83 3iw5A1 TYR 140 H -0.08 0.38 -0.32 -0.55 8.29 7.73 3iw5A1 TYR 140 HA -0.06 0.00 0.47 -0.75 4.56 4.22 3iw5A1 TYR 140 HB2 -0.45 0.15 0.08 -0.04 3.06 2.79 3iw5A1 TYR 140 HB3 -0.51 0.14 0.14 -0.04 2.98 2.71 3iw5A1 TYR 140 HD2 -0.02 0.05 -0.35 -0.04 7.15 6.80 3iw5A1 TYR 140 HE2 0.05 0.05 -0.17 -0.04 6.85 6.74 3iw5A1 ILE 141 H -0.04 0.55 0.03 -0.55 8.25 8.24 3iw5A1 ILE 141 HA -0.08 0.06 0.48 -0.75 4.18 3.89 3iw5A1 ILE 141 HB -0.11 -0.00 0.16 -0.04 1.89 1.89 3iw5A1 ILE 141 HG12 -0.01 0.00 -0.03 -0.04 1.49 1.41 3iw5A1 ILE 141 HG13 0.06 0.02 0.02 -0.04 1.21 1.27 3iw5A1 ILE 141 HG23 0.03 0.03 -0.18 -0.04 0.93 0.78 3iw5A1 ILE 141 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 3iw5A1 HIS 142 H -0.07 0.71 -0.11 -0.55 8.41 8.40 3iw5A1 HIS 142 HA -0.02 0.15 0.55 -0.75 4.63 4.56 3iw5A1 HIS 142 HB2 -0.01 0.13 0.24 -0.04 3.26 3.58 3iw5A1 HIS 142 HB3 0.00 -0.13 0.09 -0.04 3.20 3.12 3iw5A1 HIS 142 HD2 0.00 0.35 0.12 -0.04 6.97 7.40 3iw5A1 HIS 142 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.68 3iw5A1 SER 143 H 0.00 0.60 -0.09 -0.55 8.46 8.43 3iw5A1 SER 143 HA 0.01 -0.05 0.48 -0.75 4.49 4.18 3iw5A1 SER 143 HB2 -0.03 -0.01 0.18 -0.04 3.95 4.04 3iw5A1 SER 143 HB3 -0.01 0.04 0.22 -0.04 3.93 4.14 3iw5A1 ALA 144 H -0.09 0.35 -0.47 -0.55 8.40 7.64 3iw5A1 ALA 144 HA -0.03 0.14 0.58 -0.75 4.34 4.28 3iw5A1 ALA 144 HB3 -0.09 -0.01 0.08 -0.04 1.41 1.35 3iw5A1 ASP 145 H 0.01 0.54 -0.43 -0.55 8.40 7.98 3iw5A1 ASP 145 HA 0.02 0.00 0.33 -0.75 4.63 4.22 3iw5A1 ASP 145 HB2 0.02 -0.01 -0.18 -0.04 2.71 2.51 3iw5A1 ASP 145 HB3 0.04 0.17 0.22 -0.04 2.70 3.09 3iw5A1 ILE 146 H 0.04 0.45 -0.05 -0.55 8.25 8.13 3iw5A1 ILE 146 HA 0.03 0.14 0.85 -0.75 4.18 4.44 3iw5A1 ILE 146 HB -0.02 0.08 0.03 -0.04 1.89 1.94 3iw5A1 ILE 146 HG12 -0.05 -0.01 -0.06 -0.04 1.49 1.33 3iw5A1 ILE 146 HG13 -0.00 0.12 -0.36 -0.04 1.21 0.93 3iw5A1 ILE 146 HG23 -0.06 -0.04 -0.29 -0.04 0.93 0.50 3iw5A1 ILE 146 HD13 -0.28 -0.01 -0.06 -0.04 0.88 0.50 3iw5A1 ILE 147 H 0.03 0.24 0.04 -0.55 8.25 8.01 3iw5A1 ILE 147 HA 0.14 0.09 0.83 -0.75 4.18 4.49 3iw5A1 ILE 147 HB 0.04 0.07 0.02 -0.04 1.89 1.98 3iw5A1 ILE 147 HG12 -0.08 -0.06 -0.12 -0.04 1.49 1.19 3iw5A1 ILE 147 HG13 0.01 0.05 -0.24 -0.04 1.21 1.00 3iw5A1 ILE 147 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 3iw5A1 ILE 147 HD13 0.05 -0.00 -0.30 -0.04 0.88 0.59 3iw5A1 HIS 148 H 0.22 0.10 0.06 -0.55 8.41 8.24 3iw5A1 HIS 148 HA -0.05 0.22 0.50 -0.75 4.63 4.54 3iw5A1 HIS 148 HB2 -0.03 0.06 0.07 -0.04 3.26 3.32 3iw5A1 HIS 148 HB3 -0.00 -0.17 0.07 -0.04 3.20 3.06 3iw5A1 HIS 148 HD2 -0.10 -0.01 -0.05 -0.04 6.97 6.75 3iw5A1 HIS 148 HE1 -0.07 0.10 -0.16 -0.04 7.75 7.57 3iw5A1 ARG 149 H 0.14 0.01 -0.05 -0.55 8.46 8.01 3iw5A1 ARG 149 HA -0.01 -0.08 0.24 -0.75 4.34 3.74 3iw5A1 ARG 149 HB2 -0.02 0.49 -0.05 -0.04 1.90 2.28 3iw5A1 ARG 149 HB3 -0.05 -0.02 -0.00 -0.04 1.80 1.69 3iw5A1 ARG 149 HG2 -0.19 -0.06 -0.09 -0.04 1.67 1.29 3iw5A1 ARG 149 HG3 -0.04 -0.11 -0.40 -0.04 1.67 1.08 3iw5A1 ARG 149 HD2 -0.02 0.17 -0.14 -0.04 3.22 3.18 3iw5A1 ARG 149 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 3iw5A1 ASP 150 H 0.57 0.17 -0.61 -0.55 8.40 7.98 3iw5A1 ASP 150 HA 0.09 0.14 0.56 -0.75 4.63 4.67 3iw5A1 ASP 150 HB2 0.08 0.05 -0.18 -0.04 2.71 2.62 3iw5A1 ASP 150 HB3 0.17 0.06 0.06 -0.04 2.70 2.95 3iw5A1 LEU 151 H 0.01 0.03 -0.13 -0.55 8.37 7.74 3iw5A1 LEU 151 HA -0.43 0.12 0.47 -0.75 4.35 3.75 3iw5A1 LEU 151 HB2 -0.06 -0.09 0.12 -0.04 1.64 1.56 3iw5A1 LEU 151 HB3 -0.10 0.05 -0.14 -0.04 1.64 1.41 3iw5A1 LEU 151 HG -0.27 -0.10 0.01 -0.04 1.64 1.24 3iw5A1 LEU 151 HD13 -0.08 0.04 -0.06 -0.04 0.93 0.78 3iw5A1 LEU 151 HD23 -0.37 0.04 -0.01 -0.04 0.89 0.50 3iw5A1 LYS 152 H -0.17 0.27 0.19 -0.55 8.42 8.16 3iw5A1 LYS 152 HA -0.42 0.16 0.37 -0.75 4.32 3.68 3iw5A1 LYS 152 HB2 -0.22 -0.03 0.08 -0.04 1.87 1.66 3iw5A1 LYS 152 HB3 0.03 0.12 -0.17 -0.04 1.79 1.74 3iw5A1 LYS 152 HG2 -0.04 0.13 -0.08 -0.04 1.46 1.43 3iw5A1 LYS 152 HG3 -0.05 -0.23 -0.14 -0.04 1.46 1.00 3iw5A1 LYS 152 HD2 0.07 -0.01 -0.08 -0.04 1.69 1.63 3iw5A1 LYS 152 HD3 0.06 0.11 -0.20 -0.04 1.68 1.61 3iw5A1 LYS 152 HE2 0.05 0.06 -0.05 -0.04 2.99 3.00 3iw5A1 LYS 152 HE3 0.01 -0.12 -0.06 -0.04 2.99 2.78 3iw5A1 PRO 153 HA -0.16 0.18 0.53 -0.51 4.44 4.48 3iw5A1 PRO 153 HB2 -0.10 -0.04 0.01 -0.04 2.28 2.11 3iw5A1 PRO 153 HB3 -0.11 0.03 0.01 -0.04 2.02 1.91 3iw5A1 PRO 153 HG2 -0.19 0.09 0.00 -0.04 2.03 1.89 3iw5A1 PRO 153 HG3 -0.32 0.11 -0.01 -0.04 2.03 1.77 3iw5A1 PRO 153 HD2 -0.46 0.09 0.14 -0.04 3.68 3.41 3iw5A1 PRO 153 HD3 -1.49 0.18 0.12 -0.04 3.65 2.41 3iw5A1 SER 154 H -0.10 0.20 -0.14 -0.55 8.46 7.88 3iw5A1 SER 154 HA -0.03 0.03 0.52 -0.75 4.49 4.25 3iw5A1 SER 154 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.98 3iw5A1 SER 154 HB3 -0.02 0.02 0.07 -0.04 3.93 3.95 3iw5A1 ASN 155 H -0.09 0.28 -0.73 -0.55 8.53 7.44 3iw5A1 ASN 155 HA -0.01 0.15 0.73 -0.75 4.76 4.88 3iw5A1 ASN 155 HB2 -0.10 -0.15 0.14 -0.04 2.88 2.73 3iw5A1 ASN 155 HB3 -0.07 0.04 0.20 -0.04 2.79 2.92 3iw5A1 ASN 155 HD21 0.10 -0.13 -0.20 -0.04 7.03 6.76 3iw5A1 ASN 155 HD22 0.05 -0.00 -0.36 -0.04 7.74 7.38 3iw5A1 LEU 156 H -0.06 0.25 -0.39 -0.55 8.37 7.62 3iw5A1 LEU 156 HA -0.07 0.29 0.90 -0.75 4.35 4.72 3iw5A1 LEU 156 HB2 -0.09 -0.09 0.19 -0.04 1.64 1.62 3iw5A1 LEU 156 HB3 -0.08 0.07 -0.04 -0.04 1.64 1.54 3iw5A1 LEU 156 HG -0.14 0.04 -0.38 -0.04 1.64 1.12 3iw5A1 LEU 156 HD13 -0.13 -0.04 -0.15 -0.04 0.93 0.57 3iw5A1 LEU 156 HD23 -0.13 0.02 -0.01 -0.04 0.89 0.72 3iw5A1 ALA 157 H -0.03 0.47 0.13 -0.55 8.40 8.42 3iw5A1 ALA 157 HA -0.01 0.15 0.68 -0.75 4.34 4.42 3iw5A1 ALA 157 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.34 3iw5A1 VAL 158 H 0.01 0.77 0.27 -0.55 8.24 8.74 3iw5A1 VAL 158 HA -0.00 0.34 0.79 -0.75 4.13 4.50 3iw5A1 VAL 158 HB 0.01 -0.04 -0.26 -0.04 2.12 1.79 3iw5A1 VAL 158 HG13 0.03 0.05 -0.22 -0.04 0.97 0.78 3iw5A1 VAL 158 HG23 -0.03 0.02 -0.46 -0.04 0.95 0.43 3iw5A1 ASN 159 H 0.03 0.36 0.13 -0.55 8.53 8.51 3iw5A1 ASN 159 HA 0.05 0.39 1.01 -0.75 4.76 5.45 3iw5A1 ASN 159 HB2 0.06 -0.11 0.21 -0.04 2.88 3.00 3iw5A1 ASN 159 HB3 0.06 0.10 0.12 -0.04 2.79 3.03 3iw5A1 ASN 159 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 3iw5A1 ASN 159 HD22 0.06 0.10 0.01 -0.04 7.74 7.87 3iw5A1 GLU 160 H 0.05 0.20 0.14 -0.55 8.60 8.45 3iw5A1 GLU 160 HA 0.05 0.11 0.34 -0.75 4.29 4.04 3iw5A1 GLU 160 HB2 0.04 -0.03 0.15 -0.04 2.09 2.21 3iw5A1 GLU 160 HB3 0.03 0.04 -0.02 -0.04 1.99 2.00 3iw5A1 GLU 160 HG2 0.03 0.03 0.05 -0.04 2.34 2.42 3iw5A1 GLU 160 HG3 0.03 0.01 0.07 -0.04 2.34 2.42 3iw5A1 ASP 161 H 0.05 0.05 -0.24 -0.55 8.40 7.72 3iw5A1 ASP 161 HA 0.03 0.20 0.66 -0.75 4.63 4.77 3iw5A1 ASP 161 HB2 0.06 -0.03 0.04 -0.04 2.71 2.73 3iw5A1 ASP 161 HB3 0.04 0.04 0.16 -0.04 2.70 2.91 3iw5A1 SER 162 H 0.10 0.60 -0.52 -0.55 8.46 8.10 3iw5A1 SER 162 HA 0.14 0.07 0.19 -0.75 4.49 4.13 3iw5A1 SER 162 HB2 0.31 0.09 -0.34 -0.04 3.95 3.97 3iw5A1 SER 162 HB3 0.42 -0.05 0.12 -0.04 3.93 4.38 3iw5A1 GLU 163 H 0.10 -0.07 -0.52 -0.55 8.60 7.56 3iw5A1 GLU 163 HA -0.02 0.13 0.70 -0.75 4.29 4.35 3iw5A1 GLU 163 HB2 0.04 -0.14 0.04 -0.04 2.09 1.98 3iw5A1 GLU 163 HB3 -0.01 0.09 -0.06 -0.04 1.99 1.96 3iw5A1 GLU 163 HG2 0.07 0.04 0.01 -0.04 2.34 2.42 3iw5A1 GLU 163 HG3 0.18 0.09 -0.08 -0.04 2.34 2.49 3iw5A1 LEU 164 H -0.14 0.18 0.15 -0.55 8.37 8.02 3iw5A1 LEU 164 HA -0.06 0.36 0.81 -0.75 4.35 4.71 3iw5A1 LEU 164 HB2 -0.11 0.01 -0.17 -0.04 1.64 1.33 3iw5A1 LEU 164 HB3 -0.19 -0.05 0.05 -0.04 1.64 1.42 3iw5A1 LEU 164 HG -0.09 0.10 -0.15 -0.04 1.64 1.46 3iw5A1 LEU 164 HD13 -0.11 -0.00 -0.10 -0.04 0.93 0.67 3iw5A1 LEU 164 HD23 -0.13 -0.03 -0.50 -0.04 0.89 0.19 3iw5A1 LYS 165 H -0.05 0.65 0.26 -0.55 8.42 8.72 3iw5A1 LYS 165 HA -0.07 0.18 0.67 -0.75 4.32 4.35 3iw5A1 LYS 165 HB2 -0.02 -0.13 -0.11 -0.04 1.87 1.57 3iw5A1 LYS 165 HB3 -0.03 0.00 -0.35 -0.04 1.79 1.37 3iw5A1 LYS 165 HG2 -0.04 0.28 -0.16 -0.04 1.46 1.49 3iw5A1 LYS 165 HG3 -0.04 -0.08 -0.52 -0.04 1.46 0.78 3iw5A1 LYS 165 HD2 -0.00 -0.09 -0.19 -0.04 1.69 1.36 3iw5A1 LYS 165 HD3 -0.01 -0.03 -0.21 -0.04 1.68 1.39 3iw5A1 LYS 165 HE2 -0.06 0.20 -0.06 -0.04 2.99 3.03 3iw5A1 LYS 165 HE3 -0.07 -0.06 -0.15 -0.04 2.99 2.67 3iw5A1 ILE 166 H -0.07 0.57 0.11 -0.55 8.25 8.31 3iw5A1 ILE 166 HA -0.08 0.16 0.82 -0.75 4.18 4.33 3iw5A1 ILE 166 HB -0.07 -0.02 0.17 -0.04 1.89 1.94 3iw5A1 ILE 166 HG12 -0.13 -0.04 -0.01 -0.04 1.49 1.27 3iw5A1 ILE 166 HG13 -0.12 0.31 0.16 -0.04 1.21 1.52 3iw5A1 ILE 166 HG23 -0.06 0.00 -0.04 -0.04 0.93 0.80 3iw5A1 ILE 166 HD13 -0.15 -0.00 -0.02 -0.04 0.88 0.66 3iw5A1 LEU 167 H -0.03 0.55 0.27 -0.55 8.37 8.62 3iw5A1 LEU 167 HA -0.02 0.14 0.92 -0.75 4.35 4.64 3iw5A1 LEU 167 HB2 0.01 -0.04 -0.15 -0.04 1.64 1.42 3iw5A1 LEU 167 HB3 0.01 0.05 -0.04 -0.04 1.64 1.62 3iw5A1 LEU 167 HG -0.02 0.01 -0.43 -0.04 1.64 1.16 3iw5A1 LEU 167 HD13 0.01 0.01 -0.20 -0.04 0.93 0.70 3iw5A1 LEU 167 HD23 -0.00 0.03 -0.27 -0.04 0.89 0.61 3iw5A1 ASP 168 H -0.08 0.14 0.13 -0.55 8.40 8.04 3iw5A1 ASP 168 HA -0.39 0.09 0.51 -0.75 4.63 4.09 3iw5A1 ASP 168 HB2 -0.65 0.03 -0.01 -0.04 2.71 2.04 3iw5A1 ASP 168 HB3 -0.25 0.05 0.06 -0.04 2.70 2.51 3iw5A1 PHE 169 H -0.03 0.18 0.09 -0.55 8.34 8.02 3iw5A1 PHE 169 HA -0.01 0.15 0.65 -0.75 4.62 4.64 3iw5A1 PHE 169 HB2 -0.05 0.01 -0.02 -0.04 3.15 3.04 3iw5A1 PHE 169 HB3 -0.05 0.03 0.04 -0.04 3.06 3.04 3iw5A1 PHE 169 HD2 -0.08 -0.02 -0.00 -0.04 7.28 7.14 3iw5A1 PHE 169 HE2 -0.12 -0.01 -0.03 -0.04 7.38 7.18 3iw5A1 PHE 169 HZ -0.13 -0.02 -0.03 -0.04 7.32 7.09 3iw5A1 GLY 170 H 0.14 0.10 0.06 -0.55 8.43 8.19 3iw5A1 GLY 170 HA2 0.05 0.12 0.39 -0.51 4.01 4.06 3iw5A1 GLY 170 HA3 0.04 0.02 0.23 -0.51 4.01 3.79 3iw5A1 LEU 171 H 0.02 0.11 0.06 -0.55 8.37 8.02 3iw5A1 LEU 171 HA 0.01 0.17 0.26 -0.75 4.35 4.04 3iw5A1 LEU 171 HB2 0.03 0.24 -0.16 -0.04 1.64 1.71 3iw5A1 LEU 171 HB3 0.03 -0.07 -0.08 -0.04 1.64 1.47 3iw5A1 LEU 171 HG 0.02 0.03 0.06 -0.04 1.64 1.71 3iw5A1 LEU 171 HD13 0.04 -0.01 -0.29 -0.04 0.93 0.62 3iw5A1 LEU 171 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 3iw5A1 ALA 184 HA -2.68 -0.01 0.20 -0.75 4.34 1.10 3iw5A1 ALA 184 HB3 -0.56 0.01 0.04 -0.04 1.41 0.87 3iw5A1 THR 185 H -0.34 0.28 0.09 -0.55 8.28 7.76 3iw5A1 THR 185 HA -0.05 0.07 0.37 -0.75 4.39 4.02 3iw5A1 THR 185 HB -0.03 0.02 0.13 -0.04 4.32 4.40 3iw5A1 THR 185 HG23 -0.10 0.01 -0.00 -0.04 1.22 1.09 3iw5A1 ARG 186 H -0.28 0.06 -0.64 -0.55 8.46 7.05 3iw5A1 ARG 186 HA 0.03 0.20 0.81 -0.75 4.34 4.63 3iw5A1 ARG 186 HB2 -0.06 0.02 -0.10 -0.04 1.90 1.72 3iw5A1 ARG 186 HB3 -0.08 0.03 0.06 -0.04 1.80 1.76 3iw5A1 ARG 186 HG2 -0.04 0.03 -0.78 -0.04 1.67 0.84 3iw5A1 ARG 186 HG3 -0.08 -0.00 -0.18 -0.04 1.67 1.38 3iw5A1 ARG 186 HD2 0.02 0.00 -0.06 -0.04 3.22 3.15 3iw5A1 ARG 186 HD3 0.05 0.07 -0.09 -0.04 3.22 3.20 3iw5A1 TRP 187 H 0.06 0.24 -0.08 -0.55 7.97 7.63 3iw5A1 TRP 187 HA -0.09 0.17 0.40 -0.75 4.62 4.34 3iw5A1 TRP 187 HB2 -0.44 0.08 0.08 -0.04 3.23 2.91 3iw5A1 TRP 187 HB3 -0.49 -0.05 0.03 -0.04 3.23 2.68 3iw5A1 TRP 187 HD1 -0.05 -0.04 -0.10 -0.04 7.22 6.98 3iw5A1 TRP 187 HE1 -0.01 0.46 -0.01 -0.04 10.20 10.59 3iw5A1 TRP 187 HE3 -0.01 -0.03 0.01 -0.04 7.59 7.52 3iw5A1 TRP 187 HZ2 0.00 0.09 -0.05 -0.04 7.44 7.44 3iw5A1 TRP 187 HZ3 0.03 -0.02 0.01 -0.04 7.13 7.11 3iw5A1 TRP 187 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 3iw5A1 TYR 188 H 0.25 0.01 -0.46 -0.55 8.29 7.54 3iw5A1 TYR 188 HA 0.30 0.16 0.72 -0.75 4.56 4.99 3iw5A1 TYR 188 HB2 0.12 0.09 0.00 -0.04 3.06 3.22 3iw5A1 TYR 188 HB3 0.13 0.05 0.11 -0.04 2.98 3.23 3iw5A1 TYR 188 HD2 0.11 0.03 -0.09 -0.04 7.15 7.16 3iw5A1 TYR 188 HE2 0.13 0.07 -0.11 -0.04 6.85 6.90 3iw5A1 ARG 189 H 0.18 0.12 -0.29 -0.55 8.46 7.92 3iw5A1 ARG 189 HA 0.11 0.01 0.36 -0.75 4.34 4.07 3iw5A1 ARG 189 HB2 0.00 0.14 0.10 -0.04 1.90 2.10 3iw5A1 ARG 189 HB3 -0.07 -0.01 -0.07 -0.04 1.80 1.61 3iw5A1 ARG 189 HG2 0.01 0.08 0.06 -0.04 1.67 1.78 3iw5A1 ARG 189 HG3 0.08 -0.06 -0.01 -0.04 1.67 1.63 3iw5A1 ARG 189 HD2 -0.00 -0.06 0.07 -0.04 3.22 3.18 3iw5A1 ARG 189 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 3iw5A1 ALA 190 H -0.05 0.09 0.17 -0.55 8.40 8.06 3iw5A1 ALA 190 HA -1.33 0.21 0.53 -0.75 4.34 2.99 3iw5A1 ALA 190 HB3 -0.21 0.02 0.20 -0.04 1.41 1.38 3iw5A1 PRO 191 HA -0.41 0.12 0.34 -0.51 4.44 3.97 3iw5A1 PRO 191 HB2 -0.37 0.02 -0.01 -0.04 2.28 1.87 3iw5A1 PRO 191 HB3 -0.45 0.08 0.09 -0.04 2.02 1.70 3iw5A1 PRO 191 HG2 -0.54 0.04 0.12 -0.04 2.03 1.61 3iw5A1 PRO 191 HG3 -0.90 0.12 0.07 -0.04 2.03 1.28 3iw5A1 PRO 191 HD2 -1.22 0.07 0.24 -0.04 3.68 2.72 3iw5A1 PRO 191 HD3 -2.69 0.23 0.20 -0.04 3.65 1.35 3iw5A1 GLU 192 H -0.34 0.15 -0.20 -0.55 8.60 7.66 3iw5A1 GLU 192 HA -0.66 0.10 0.40 -0.75 4.29 3.38 3iw5A1 GLU 192 HB2 0.26 0.03 0.09 -0.04 2.09 2.43 3iw5A1 GLU 192 HB3 0.04 0.04 0.11 -0.04 1.99 2.14 3iw5A1 GLU 192 HG2 0.01 -0.00 -0.08 -0.04 2.34 2.23 3iw5A1 GLU 192 HG3 0.35 0.01 0.02 -0.04 2.34 2.67 3iw5A1 ILE 193 H -0.22 0.18 -0.35 -0.55 8.25 7.31 3iw5A1 ILE 193 HA 0.01 0.13 0.66 -0.75 4.18 4.23 3iw5A1 ILE 193 HB -0.19 0.06 0.13 -0.04 1.89 1.84 3iw5A1 ILE 193 HG12 -0.70 0.08 0.02 -0.04 1.49 0.85 3iw5A1 ILE 193 HG13 -0.56 -0.12 -0.05 -0.04 1.21 0.44 3iw5A1 ILE 193 HG23 -0.09 0.04 -0.08 -0.04 0.93 0.75 3iw5A1 ILE 193 HD13 -0.25 0.02 0.07 -0.04 0.88 0.68 3iw5A1 MET 194 H -0.22 0.44 -0.10 -0.55 8.47 8.04 3iw5A1 MET 194 HA -0.06 0.03 0.41 -0.75 4.52 4.14 3iw5A1 MET 194 HB2 -0.24 0.14 0.05 -0.04 2.15 2.06 3iw5A1 MET 194 HB3 -0.20 -0.08 0.02 -0.04 2.03 1.74 3iw5A1 MET 194 HG2 -0.22 0.10 -0.10 -0.04 2.63 2.38 3iw5A1 MET 194 HG3 -0.24 -0.01 -0.08 -0.04 2.56 2.18 3iw5A1 MET 194 HE3 -0.39 -0.05 -0.01 -0.04 2.10 1.61 3iw5A1 LEU 195 H -0.34 0.26 -0.50 -0.55 8.37 7.24 3iw5A1 LEU 195 HA -0.24 0.11 0.64 -0.75 4.35 4.11 3iw5A1 LEU 195 HB2 -1.11 0.01 0.05 -0.04 1.64 0.55 3iw5A1 LEU 195 HB3 -1.08 -0.07 0.11 -0.04 1.64 0.56 3iw5A1 LEU 195 HG -0.38 0.09 -0.06 -0.04 1.64 1.25 3iw5A1 LEU 195 HD13 -0.46 -0.02 -0.06 -0.04 0.93 0.34 3iw5A1 LEU 195 HD23 -0.21 -0.00 -0.06 -0.04 0.89 0.58 3iw5A1 ASN 196 H -0.07 0.35 -0.49 -0.55 8.53 7.77 3iw5A1 ASN 196 HA 0.13 0.09 0.33 -0.75 4.76 4.55 3iw5A1 ASN 196 HB2 0.02 0.01 -0.14 -0.04 2.88 2.74 3iw5A1 ASN 196 HB3 0.04 0.08 -0.30 -0.04 2.79 2.57 3iw5A1 ASN 196 HD21 0.05 -0.06 0.04 -0.04 7.03 7.02 3iw5A1 ASN 196 HD22 0.10 -0.00 0.05 -0.04 7.74 7.85 3iw5A1 TRP 197 H 0.11 0.35 -0.09 -0.55 7.97 7.78 3iw5A1 TRP 197 HA -0.05 -0.03 0.49 -0.75 4.62 4.28 3iw5A1 TRP 197 HB2 0.05 0.05 0.11 -0.04 3.23 3.39 3iw5A1 TRP 197 HB3 -0.11 -0.06 0.14 -0.04 3.23 3.15 3iw5A1 TRP 197 HD1 0.03 -0.04 0.07 -0.04 7.22 7.23 3iw5A1 TRP 197 HE1 0.00 -0.00 -0.00 -0.04 10.20 10.16 3iw5A1 TRP 197 HE3 -0.01 0.09 -0.14 -0.04 7.59 7.50 3iw5A1 TRP 197 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.40 3iw5A1 TRP 197 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.08 3iw5A1 TRP 197 HH2 0.01 -0.07 0.00 -0.04 7.19 7.09 3iw5A1 MET 198 H -0.08 0.03 0.16 -0.55 8.47 8.03 3iw5A1 MET 198 HA -0.49 0.42 1.10 -0.75 4.52 4.80 3iw5A1 MET 198 HB2 -0.10 0.07 -0.06 -0.04 2.15 2.03 3iw5A1 MET 198 HB3 -0.29 -0.06 0.13 -0.04 2.03 1.77 3iw5A1 MET 198 HG2 -0.11 -0.05 0.07 -0.04 2.63 2.51 3iw5A1 MET 198 HG3 -0.18 -0.03 0.15 -0.04 2.56 2.45 3iw5A1 MET 198 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 3iw5A1 HIS 199 H -0.23 0.13 0.04 -0.55 8.41 7.81 3iw5A1 HIS 199 HA -0.16 0.19 0.66 -0.75 4.63 4.56 3iw5A1 HIS 199 HB2 -0.11 -0.04 0.05 -0.04 3.26 3.12 3iw5A1 HIS 199 HB3 -0.07 0.03 0.06 -0.04 3.20 3.18 3iw5A1 HIS 199 HD2 -0.18 -0.08 0.01 -0.04 6.97 6.68 3iw5A1 HIS 199 HE1 -0.06 0.01 -0.01 -0.04 7.75 7.65 3iw5A1 TYR 200 H 0.08 0.32 0.08 -0.55 8.29 8.22 3iw5A1 TYR 200 HA 0.10 0.06 0.73 -0.75 4.56 4.71 3iw5A1 TYR 200 HB2 0.04 0.03 -0.07 -0.04 3.06 3.02 3iw5A1 TYR 200 HB3 0.05 0.04 -0.07 -0.04 2.98 2.96 3iw5A1 TYR 200 HD2 0.06 -0.05 -0.08 -0.04 7.15 7.05 3iw5A1 TYR 200 HE2 0.05 0.01 -0.22 -0.04 6.85 6.64 3iw5A1 ASN 201 H 0.19 0.11 0.11 -0.55 8.53 8.39 3iw5A1 ASN 201 HA 0.06 0.22 0.77 -0.75 4.76 5.05 3iw5A1 ASN 201 HB2 0.10 0.00 0.07 -0.04 2.88 3.02 3iw5A1 ASN 201 HB3 0.05 -0.31 0.01 -0.04 2.79 2.50 3iw5A1 ASN 201 HD21 0.04 0.06 -0.02 -0.04 7.03 7.07 3iw5A1 ASN 201 HD22 0.05 0.02 0.01 -0.04 7.74 7.77 3iw5A1 GLN 202 H -0.07 0.26 0.17 -0.55 8.47 8.29 3iw5A1 GLN 202 HA -0.23 0.10 0.52 -0.75 4.36 4.01 3iw5A1 GLN 202 HB2 -0.32 -0.00 0.11 -0.04 2.15 1.89 3iw5A1 GLN 202 HB3 -1.71 0.04 0.14 -0.04 2.02 0.44 3iw5A1 GLN 202 HG2 -0.27 0.07 0.01 -0.04 2.40 2.17 3iw5A1 GLN 202 HG3 -0.15 -0.04 0.13 -0.04 2.39 2.29 3iw5A1 GLN 202 HE21 0.00 0.34 0.12 -0.04 6.97 7.39 3iw5A1 GLN 202 HE22 -0.06 -0.03 0.02 -0.04 7.69 7.58 3iw5A1 THR 203 H 0.01 0.09 -0.31 -0.55 8.28 7.53 3iw5A1 THR 203 HA 0.13 0.04 0.42 -0.75 4.39 4.22 3iw5A1 THR 203 HB 0.13 0.09 0.17 -0.04 4.32 4.67 3iw5A1 THR 203 HG23 0.07 0.03 0.02 -0.04 1.22 1.30 3iw5A1 VAL 204 H 0.07 0.51 -0.43 -0.55 8.24 7.83 3iw5A1 VAL 204 HA 0.10 0.06 0.56 -0.75 4.13 4.10 3iw5A1 VAL 204 HB -0.07 -0.05 0.10 -0.04 2.12 2.05 3iw5A1 VAL 204 HG13 -0.08 0.05 0.08 -0.04 0.97 0.97 3iw5A1 VAL 204 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.83 3iw5A1 ASP 205 H 0.14 0.53 -0.16 -0.55 8.40 8.36 3iw5A1 ASP 205 HA 0.12 0.02 0.46 -0.75 4.63 4.48 3iw5A1 ASP 205 HB2 0.35 0.29 0.24 -0.04 2.71 3.55 3iw5A1 ASP 205 HB3 0.10 0.02 0.06 -0.04 2.70 2.85 3iw5A1 ILE 206 H 0.18 0.12 -0.15 -0.55 8.25 7.85 3iw5A1 ILE 206 HA 0.09 0.00 0.36 -0.75 4.18 3.88 3iw5A1 ILE 206 HB 0.16 0.10 0.22 -0.04 1.89 2.33 3iw5A1 ILE 206 HG12 0.19 -0.12 0.01 -0.04 1.49 1.53 3iw5A1 ILE 206 HG13 0.12 0.31 0.05 -0.04 1.21 1.65 3iw5A1 ILE 206 HG23 0.09 0.08 -0.10 -0.04 0.93 0.95 3iw5A1 ILE 206 HD13 0.07 -0.04 -0.19 -0.04 0.88 0.68 3iw5A1 TRP 207 H 0.33 0.48 -0.08 -0.55 7.97 8.15 3iw5A1 TRP 207 HA 0.10 0.10 0.38 -0.75 4.62 4.44 3iw5A1 TRP 207 HB2 0.07 0.03 0.18 -0.04 3.23 3.47 3iw5A1 TRP 207 HB3 0.06 0.16 0.17 -0.04 3.23 3.58 3iw5A1 TRP 207 HD1 0.10 0.23 -0.52 -0.04 7.22 6.98 3iw5A1 TRP 207 HE1 0.11 0.08 -0.24 -0.04 10.20 10.11 3iw5A1 TRP 207 HE3 0.08 0.15 0.01 -0.04 7.59 7.79 3iw5A1 TRP 207 HZ2 -0.40 0.01 -0.04 -0.04 7.44 6.96 3iw5A1 TRP 207 HZ3 0.08 0.01 -0.51 -0.04 7.13 6.68 3iw5A1 TRP 207 HH2 -0.02 0.03 -0.07 -0.04 7.19 7.09 3iw5A1 SER 208 H 0.26 0.25 -0.48 -0.55 8.46 7.94 3iw5A1 SER 208 HA 0.31 0.18 0.35 -0.75 4.49 4.57 3iw5A1 SER 208 HB2 0.09 0.03 0.12 -0.04 3.95 4.15 3iw5A1 SER 208 HB3 0.15 0.09 0.03 -0.04 3.93 4.16 3iw5A1 VAL 209 H 0.06 0.41 -0.08 -0.55 8.24 8.07 3iw5A1 VAL 209 HA -0.01 -0.02 0.42 -0.75 4.13 3.77 3iw5A1 VAL 209 HB 0.01 0.13 0.11 -0.04 2.12 2.33 3iw5A1 VAL 209 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 3iw5A1 VAL 209 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.85 3iw5A1 GLY 210 H -0.08 0.52 -0.40 -0.55 8.43 7.92 3iw5A1 GLY 210 HA2 -0.11 -0.04 0.27 -0.51 4.01 3.61 3iw5A1 GLY 210 HA3 -0.22 0.11 0.25 -0.51 4.01 3.64 3iw5A1 CYS 211 H -0.12 0.49 -0.08 -0.55 8.50 8.24 3iw5A1 CYS 211 HA -0.14 0.00 0.40 -0.75 4.58 4.09 3iw5A1 CYS 211 HB2 0.30 0.12 0.15 -0.04 2.97 3.50 3iw5A1 CYS 211 HB3 0.11 -0.08 0.04 -0.04 2.97 3.00 3iw5A1 ILE 212 H 0.09 0.55 -0.22 -0.55 8.25 8.12 3iw5A1 ILE 212 HA 0.11 -0.02 0.38 -0.75 4.18 3.90 3iw5A1 ILE 212 HB -0.02 0.15 0.09 -0.04 1.89 2.07 3iw5A1 ILE 212 HG12 -0.26 -0.11 -0.08 -0.04 1.49 0.99 3iw5A1 ILE 212 HG13 0.04 0.22 -0.01 -0.04 1.21 1.41 3iw5A1 ILE 212 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.59 3iw5A1 ILE 212 HD13 -0.16 -0.04 -0.30 -0.04 0.88 0.34 3iw5A1 MET 213 H -0.03 0.62 -0.16 -0.55 8.47 8.35 3iw5A1 MET 213 HA -0.02 -0.01 0.25 -0.75 4.52 3.99 3iw5A1 MET 213 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 3iw5A1 MET 213 HB3 -0.11 0.14 0.15 -0.04 2.03 2.16 3iw5A1 MET 213 HG2 -0.19 -0.00 -0.24 -0.04 2.63 2.16 3iw5A1 MET 213 HG3 -0.01 -0.05 -0.04 -0.04 2.56 2.41 3iw5A1 MET 213 HE3 -0.46 0.00 -0.04 -0.04 2.10 1.56 3iw5A1 ALA 214 H -0.10 0.62 -0.15 -0.55 8.40 8.23 3iw5A1 ALA 214 HA -0.24 -0.03 0.25 -0.75 4.34 3.56 3iw5A1 ALA 214 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 3iw5A1 GLU 215 H -0.01 0.48 -0.23 -0.55 8.60 8.29 3iw5A1 GLU 215 HA -0.00 0.24 0.25 -0.75 4.29 4.03 3iw5A1 GLU 215 HB2 0.08 -0.02 0.07 -0.04 2.09 2.18 3iw5A1 GLU 215 HB3 0.07 0.19 0.06 -0.04 1.99 2.26 3iw5A1 GLU 215 HG2 0.06 0.02 -0.36 -0.04 2.34 2.02 3iw5A1 GLU 215 HG3 0.04 -0.04 -0.46 -0.04 2.34 1.84 3iw5A1 LEU 216 H -0.01 0.48 -0.26 -0.55 8.37 8.03 3iw5A1 LEU 216 HA -0.01 0.09 0.37 -0.75 4.35 4.05 3iw5A1 LEU 216 HB2 -0.01 0.09 0.06 -0.04 1.64 1.74 3iw5A1 LEU 216 HB3 -0.03 -0.10 0.02 -0.04 1.64 1.48 3iw5A1 LEU 216 HG -0.02 0.33 0.00 -0.04 1.64 1.92 3iw5A1 LEU 216 HD13 -0.04 -0.04 -0.11 -0.04 0.93 0.70 3iw5A1 LEU 216 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.67 3iw5A1 LEU 217 H -0.02 0.44 -0.21 -0.55 8.37 8.03 3iw5A1 LEU 217 HA 0.02 0.06 0.55 -0.75 4.35 4.22 3iw5A1 LEU 217 HB2 -0.06 0.15 0.10 -0.04 1.64 1.79 3iw5A1 LEU 217 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.51 3iw5A1 LEU 217 HG -0.05 0.07 -0.06 -0.04 1.64 1.56 3iw5A1 LEU 217 HD13 -0.29 -0.03 -0.13 -0.04 0.93 0.43 3iw5A1 LEU 217 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.84 3iw5A1 THR 218 H 0.03 0.27 -0.19 -0.55 8.28 7.84 3iw5A1 THR 218 HA 0.04 0.13 0.56 -0.75 4.39 4.36 3iw5A1 THR 218 HB -0.01 -0.04 0.02 -0.04 4.32 4.25 3iw5A1 THR 218 HG23 0.16 0.01 -0.02 -0.04 1.22 1.33 3iw5A1 GLY 219 H 0.01 0.73 0.08 -0.55 8.43 8.70 3iw5A1 GLY 219 HA2 0.01 0.07 -0.05 -0.51 4.01 3.53 3iw5A1 GLY 219 HA3 0.00 0.08 0.65 -0.51 4.01 4.24 3iw5A1 ARG 220 H -0.03 0.07 -0.37 -0.55 8.46 7.58 3iw5A1 ARG 220 HA -0.04 0.17 1.05 -0.75 4.34 4.76 3iw5A1 ARG 220 HB2 -0.11 0.08 -0.04 -0.04 1.90 1.79 3iw5A1 ARG 220 HB3 -0.06 -0.00 -0.07 -0.04 1.80 1.62 3iw5A1 ARG 220 HG2 -0.07 -0.01 -0.10 -0.04 1.67 1.45 3iw5A1 ARG 220 HG3 -0.12 0.01 -0.12 -0.04 1.67 1.40 3iw5A1 ARG 220 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.04 3iw5A1 ARG 220 HD3 -0.14 0.03 -0.04 -0.04 3.22 3.03 3iw5A1 THR 221 H -0.07 0.13 0.08 -0.55 8.28 7.87 3iw5A1 THR 221 HA -0.10 -0.03 0.49 -0.75 4.39 4.00 3iw5A1 THR 221 HB -0.43 0.04 -0.00 -0.04 4.32 3.89 3iw5A1 THR 221 HG23 -0.70 -0.03 -0.19 -0.04 1.22 0.26 3iw5A1 LEU 222 H -0.25 0.07 0.14 -0.55 8.37 7.78 3iw5A1 LEU 222 HA -0.40 0.16 0.43 -0.75 4.35 3.78 3iw5A1 LEU 222 HB2 -0.35 0.02 0.19 -0.04 1.64 1.46 3iw5A1 LEU 222 HB3 -0.98 -0.01 0.08 -0.04 1.64 0.70 3iw5A1 LEU 222 HG -0.28 -0.03 -0.00 -0.04 1.64 1.28 3iw5A1 LEU 222 HD13 -1.20 -0.01 -0.08 -0.04 0.93 -0.40 3iw5A1 LEU 222 HD23 -0.55 0.02 -0.02 -0.04 0.89 0.29 3iw5A1 PHE 223 H -0.34 0.09 -0.06 -0.55 8.34 7.47 3iw5A1 PHE 223 HA -0.20 0.26 0.82 -0.75 4.62 4.74 3iw5A1 PHE 223 HB2 -0.09 0.10 0.22 -0.04 3.15 3.33 3iw5A1 PHE 223 HB3 -0.07 -0.04 0.11 -0.04 3.06 3.02 3iw5A1 PHE 223 HD2 0.03 0.08 -0.14 -0.04 7.28 7.20 3iw5A1 PHE 223 HE2 -0.06 0.04 -0.08 -0.04 7.38 7.24 3iw5A1 PHE 223 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 3iw5A1 PRO 224 HA -2.22 0.10 0.47 -0.51 4.44 2.29 3iw5A1 PRO 224 HB2 -0.68 0.02 0.11 -0.04 2.28 1.69 3iw5A1 PRO 224 HB3 -1.04 -0.04 -0.02 -0.04 2.02 0.88 3iw5A1 PRO 224 HG2 -0.27 -0.03 0.01 -0.04 2.03 1.70 3iw5A1 PRO 224 HG3 -0.33 0.09 -0.04 -0.04 2.03 1.71 3iw5A1 PRO 224 HD2 -0.21 0.09 -0.08 -0.04 3.68 3.44 3iw5A1 PRO 224 HD3 -0.34 0.33 -0.56 -0.04 3.65 3.04 3iw5A1 GLY 225 H -0.22 0.42 -0.06 -0.55 8.43 8.02 3iw5A1 GLY 225 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 3iw5A1 GLY 225 HA3 0.10 -0.05 0.22 -0.51 4.01 3.77 3iw5A1 THR 226 H 0.08 0.05 0.15 -0.55 8.28 8.01 3iw5A1 THR 226 HA 0.19 0.22 0.68 -0.75 4.39 4.73 3iw5A1 THR 226 HB 0.07 0.01 0.04 -0.04 4.32 4.41 3iw5A1 THR 226 HG23 0.06 0.03 0.03 -0.04 1.22 1.30 3iw5A1 ASP 227 H 0.10 0.06 0.05 -0.55 8.40 8.06 3iw5A1 ASP 227 HA 0.11 0.24 0.44 -0.75 4.63 4.65 3iw5A1 ASP 227 HB2 0.08 -0.05 0.16 -0.04 2.71 2.86 3iw5A1 ASP 227 HB3 0.06 0.24 -0.14 -0.04 2.70 2.82 3iw5A1 HIS 228 H 0.21 0.22 0.12 -0.55 8.41 8.42 3iw5A1 HIS 228 HA 0.00 0.13 0.30 -0.75 4.63 4.31 3iw5A1 HIS 228 HB2 -0.02 -0.04 0.17 -0.04 3.26 3.34 3iw5A1 HIS 228 HB3 -0.04 0.08 -0.00 -0.04 3.20 3.19 3iw5A1 HIS 228 HD2 -0.01 -0.06 0.02 -0.04 6.97 6.88 3iw5A1 HIS 228 HE1 -0.05 0.11 0.08 -0.04 7.75 7.85 3iw5A1 ILE 229 H 0.07 0.10 -0.08 -0.55 8.25 7.79 3iw5A1 ILE 229 HA 0.00 0.16 0.35 -0.75 4.18 3.94 3iw5A1 ILE 229 HB 0.02 -0.03 0.06 -0.04 1.89 1.90 3iw5A1 ILE 229 HG12 0.02 -0.06 0.03 -0.04 1.49 1.44 3iw5A1 ILE 229 HG13 -0.01 0.06 0.00 -0.04 1.21 1.22 3iw5A1 ILE 229 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 3iw5A1 ILE 229 HD13 -0.02 0.03 -0.07 -0.04 0.88 0.77 3iw5A1 ASP 230 H 0.03 0.05 -0.23 -0.55 8.40 7.71 3iw5A1 ASP 230 HA 0.01 0.11 0.34 -0.75 4.63 4.34 3iw5A1 ASP 230 HB2 0.03 0.05 0.09 -0.04 2.71 2.85 3iw5A1 ASP 230 HB3 0.05 -0.17 0.19 -0.04 2.70 2.72 3iw5A1 GLN 231 H 0.02 0.50 -0.09 -0.55 8.47 8.36 3iw5A1 GLN 231 HA -0.00 0.03 0.49 -0.75 4.36 4.12 3iw5A1 GLN 231 HB2 0.07 -0.07 0.05 -0.04 2.15 2.16 3iw5A1 GLN 231 HB3 -0.06 0.19 0.09 -0.04 2.02 2.19 3iw5A1 GLN 231 HG2 -0.10 0.03 -0.21 -0.04 2.40 2.07 3iw5A1 GLN 231 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 3iw5A1 GLN 231 HE21 0.10 1.33 0.28 -0.04 6.97 8.64 3iw5A1 GLN 231 HE22 -0.02 -0.04 -0.05 -0.04 7.69 7.55 3iw5A1 LEU 232 H -0.06 0.36 -0.21 -0.55 8.37 7.92 3iw5A1 LEU 232 HA -0.15 0.04 0.44 -0.75 4.35 3.93 3iw5A1 LEU 232 HB2 -0.05 0.05 0.15 -0.04 1.64 1.75 3iw5A1 LEU 232 HB3 -0.07 -0.03 0.01 -0.04 1.64 1.51 3iw5A1 LEU 232 HG -0.14 0.04 0.03 -0.04 1.64 1.53 3iw5A1 LEU 232 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.68 3iw5A1 LEU 232 HD23 -0.21 0.00 0.01 -0.04 0.89 0.65 3iw5A1 LYS 233 H -0.02 0.43 -0.19 -0.55 8.42 8.09 3iw5A1 LYS 233 HA -0.00 0.04 0.52 -0.75 4.32 4.12 3iw5A1 LYS 233 HB2 0.00 0.05 0.11 -0.04 1.87 2.00 3iw5A1 LYS 233 HB3 0.01 -0.02 0.03 -0.04 1.79 1.76 3iw5A1 LYS 233 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 3iw5A1 LYS 233 HG3 0.01 0.23 -0.03 -0.04 1.46 1.63 3iw5A1 LYS 233 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 3iw5A1 LYS 233 HD3 0.02 -0.07 -0.10 -0.04 1.68 1.50 3iw5A1 LYS 233 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 3iw5A1 LYS 233 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 3iw5A1 LEU 234 H -0.01 0.63 -0.01 -0.55 8.37 8.43 3iw5A1 LEU 234 HA 0.04 0.02 0.45 -0.75 4.35 4.11 3iw5A1 LEU 234 HB2 0.06 0.06 0.12 -0.04 1.64 1.84 3iw5A1 LEU 234 HB3 0.18 0.05 0.03 -0.04 1.64 1.87 3iw5A1 LEU 234 HG 0.00 0.22 0.04 -0.04 1.64 1.86 3iw5A1 LEU 234 HD13 -0.05 -0.03 -0.35 -0.04 0.93 0.46 3iw5A1 LEU 234 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 3iw5A1 ILE 235 H -0.17 0.50 -0.23 -0.55 8.25 7.80 3iw5A1 ILE 235 HA -0.57 0.02 0.34 -0.75 4.18 3.21 3iw5A1 ILE 235 HB -0.27 0.09 0.14 -0.04 1.89 1.82 3iw5A1 ILE 235 HG12 -0.98 -0.03 -0.01 -0.04 1.49 0.44 3iw5A1 ILE 235 HG13 -1.12 -0.01 0.01 -0.04 1.21 0.05 3iw5A1 ILE 235 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.63 3iw5A1 ILE 235 HD13 -0.30 -0.01 -0.11 -0.04 0.88 0.42 3iw5A1 LEU 236 H -0.05 0.46 -0.19 -0.55 8.37 8.05 3iw5A1 LEU 236 HA 0.03 0.09 0.28 -0.75 4.35 4.00 3iw5A1 LEU 236 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 3iw5A1 LEU 236 HB3 0.02 -0.06 -0.10 -0.04 1.64 1.46 3iw5A1 LEU 236 HG -0.03 0.15 0.05 -0.04 1.64 1.77 3iw5A1 LEU 236 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 3iw5A1 LEU 236 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 3iw5A1 ARG 237 H 0.03 0.52 -0.17 -0.55 8.46 8.28 3iw5A1 ARG 237 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 3iw5A1 ARG 237 HB2 0.05 0.25 0.13 -0.04 1.90 2.29 3iw5A1 ARG 237 HB3 0.02 -0.06 -0.07 -0.04 1.80 1.65 3iw5A1 ARG 237 HG2 0.01 -0.06 0.03 -0.04 1.67 1.60 3iw5A1 ARG 237 HG3 0.01 0.11 0.02 -0.04 1.67 1.77 3iw5A1 ARG 237 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 3iw5A1 ARG 237 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 3iw5A1 LEU 238 H 0.13 0.35 -0.34 -0.55 8.37 7.97 3iw5A1 LEU 238 HA 0.06 0.04 0.54 -0.75 4.35 4.23 3iw5A1 LEU 238 HB2 0.17 0.03 0.07 -0.04 1.64 1.87 3iw5A1 LEU 238 HB3 0.33 0.07 0.16 -0.04 1.64 2.16 3iw5A1 LEU 238 HG 0.03 -0.00 -0.21 -0.04 1.64 1.42 3iw5A1 LEU 238 HD13 -0.42 -0.02 -0.03 -0.04 0.93 0.42 3iw5A1 LEU 238 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 3iw5A1 VAL 239 H 0.19 0.52 0.10 -0.55 8.24 8.50 3iw5A1 VAL 239 HA 0.27 0.09 0.79 -0.75 4.13 4.52 3iw5A1 VAL 239 HB 0.25 -0.13 0.25 -0.04 2.12 2.44 3iw5A1 VAL 239 HG13 0.44 -0.01 0.02 -0.04 0.97 1.38 3iw5A1 VAL 239 HG23 0.20 0.11 -0.09 -0.04 0.95 1.13 3iw5A1 GLY 240 H 0.10 0.30 -0.43 -0.55 8.43 7.86 3iw5A1 GLY 240 HA2 0.06 0.08 0.07 -0.51 4.01 3.71 3iw5A1 GLY 240 HA3 0.07 -0.06 0.14 -0.51 4.01 3.65 3iw5A1 THR 241 H 0.03 0.19 0.21 -0.55 8.28 8.16 3iw5A1 THR 241 HA 0.03 0.09 0.54 -0.75 4.39 4.30 3iw5A1 THR 241 HB 0.01 0.11 0.01 -0.04 4.32 4.41 3iw5A1 THR 241 HG23 0.00 0.04 -0.02 -0.04 1.22 1.19 3iw5A1 PRO 242 HA 0.05 -0.05 0.40 -0.51 4.44 4.33 3iw5A1 PRO 242 HB2 0.04 0.02 -0.00 -0.04 2.28 2.30 3iw5A1 PRO 242 HB3 0.06 -0.07 -0.00 -0.04 2.02 1.97 3iw5A1 PRO 242 HG2 0.07 0.03 0.03 -0.04 2.03 2.11 3iw5A1 PRO 242 HG3 0.06 0.02 0.04 -0.04 2.03 2.11 3iw5A1 PRO 242 HD2 0.03 0.13 0.15 -0.04 3.68 3.94 3iw5A1 PRO 242 HD3 0.03 0.16 0.19 -0.04 3.65 4.00 3iw5A1 GLY 243 H 0.04 0.02 0.20 -0.55 8.43 8.15 3iw5A1 GLY 243 HA2 0.02 0.25 0.72 -0.51 4.01 4.49 3iw5A1 GLY 243 HA3 0.03 -0.01 0.40 -0.51 4.01 3.91 3iw5A1 ALA 244 H 0.02 0.18 0.14 -0.55 8.40 8.19 3iw5A1 ALA 244 HA 0.01 0.11 0.37 -0.75 4.34 4.08 3iw5A1 ALA 244 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3iw5A1 GLU 245 H 0.02 0.09 -0.08 -0.55 8.60 8.09 3iw5A1 GLU 245 HA 0.01 0.10 0.47 -0.75 4.29 4.12 3iw5A1 GLU 245 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 3iw5A1 GLU 245 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 3iw5A1 GLU 245 HG2 0.02 -0.01 -0.23 -0.04 2.34 2.09 3iw5A1 GLU 245 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 3iw5A1 LEU 246 H 0.03 0.09 -0.24 -0.55 8.37 7.70 3iw5A1 LEU 246 HA 0.04 0.04 0.43 -0.75 4.35 4.10 3iw5A1 LEU 246 HB2 0.05 -0.08 0.08 -0.04 1.64 1.65 3iw5A1 LEU 246 HB3 0.05 0.14 0.07 -0.04 1.64 1.86 3iw5A1 LEU 246 HG 0.09 0.07 -0.15 -0.04 1.64 1.60 3iw5A1 LEU 246 HD13 0.09 -0.02 0.02 -0.04 0.93 0.98 3iw5A1 LEU 246 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 3iw5A1 LEU 247 H 0.03 0.45 -0.15 -0.55 8.37 8.16 3iw5A1 LEU 247 HA 0.03 0.02 0.45 -0.75 4.35 4.10 3iw5A1 LEU 247 HB2 0.02 0.06 0.04 -0.04 1.64 1.71 3iw5A1 LEU 247 HB3 0.01 0.02 -0.11 -0.04 1.64 1.51 3iw5A1 LEU 247 HG 0.03 -0.02 0.00 -0.04 1.64 1.61 3iw5A1 LEU 247 HD13 0.02 -0.00 -0.17 -0.04 0.93 0.73 3iw5A1 LEU 247 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3iw5A1 LYS 248 H 0.00 0.41 -0.14 -0.55 8.42 8.14 3iw5A1 LYS 248 HA -0.02 0.13 0.55 -0.75 4.32 4.24 3iw5A1 LYS 248 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.93 3iw5A1 LYS 248 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.78 3iw5A1 LYS 248 HG2 0.00 0.21 0.16 -0.04 1.46 1.79 3iw5A1 LYS 248 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 3iw5A1 LYS 248 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 3iw5A1 LYS 248 HD3 -0.00 -0.07 -0.07 -0.04 1.68 1.49 3iw5A1 LYS 248 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3iw5A1 LYS 248 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3iw5A1 LYS 249 H -0.01 0.34 -0.77 -0.55 8.42 7.42 3iw5A1 LYS 249 HA -0.06 0.17 0.78 -0.75 4.32 4.46 3iw5A1 LYS 249 HB2 -0.02 0.05 0.06 -0.04 1.87 1.91 3iw5A1 LYS 249 HB3 -0.05 -0.10 0.14 -0.04 1.79 1.75 3iw5A1 LYS 249 HG2 -0.02 -0.01 -0.18 -0.04 1.46 1.22 3iw5A1 LYS 249 HG3 0.00 0.21 0.05 -0.04 1.46 1.68 3iw5A1 LYS 249 HD2 0.00 -0.09 -0.00 -0.04 1.69 1.56 3iw5A1 LYS 249 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 3iw5A1 LYS 249 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 3iw5A1 LYS 249 HE3 0.02 0.06 -0.16 -0.04 2.99 2.86 3iw5A1 ILE 250 H -0.05 0.47 -0.16 -0.55 8.25 7.96 3iw5A1 ILE 250 HA -0.27 -0.00 0.78 -0.75 4.18 3.93 3iw5A1 ILE 250 HB -0.02 0.14 0.19 -0.04 1.89 2.15 3iw5A1 ILE 250 HG12 0.01 -0.06 -0.05 -0.04 1.49 1.36 3iw5A1 ILE 250 HG13 0.01 0.14 -0.04 -0.04 1.21 1.28 3iw5A1 ILE 250 HG23 -0.11 -0.00 -0.11 -0.04 0.93 0.66 3iw5A1 ILE 250 HD13 0.16 -0.02 -0.08 -0.04 0.88 0.90 3iw5A1 SER 251 H -0.31 0.11 0.17 -0.55 8.46 7.89 3iw5A1 SER 251 HA -0.11 0.18 0.37 -0.75 4.49 4.17 3iw5A1 SER 251 HB2 -0.11 -0.00 0.01 -0.04 3.95 3.81 3iw5A1 SER 251 HB3 -0.16 0.07 0.07 -0.04 3.93 3.86 3iw5A1 SER 252 H -0.29 0.05 0.03 -0.55 8.46 7.70 3iw5A1 SER 252 HA -0.07 0.06 0.60 -0.75 4.49 4.33 3iw5A1 SER 252 HB2 -0.10 0.11 0.13 -0.04 3.95 4.06 3iw5A1 SER 252 HB3 -0.18 0.04 0.13 -0.04 3.93 3.88 3iw5A1 GLU 253 H -0.02 0.15 0.25 -0.55 8.60 8.43 3iw5A1 GLU 253 HA -0.01 0.19 0.33 -0.75 4.29 4.06 3iw5A1 GLU 253 HB2 -0.01 0.11 0.12 -0.04 2.09 2.27 3iw5A1 GLU 253 HB3 -0.01 -0.04 0.22 -0.04 1.99 2.12 3iw5A1 GLU 253 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 3iw5A1 GLU 253 HG3 0.02 -0.02 -0.37 -0.04 2.34 1.93 3iw5A1 SER 254 H 0.03 0.05 -0.03 -0.55 8.46 7.96 3iw5A1 SER 254 HA 0.06 0.12 0.35 -0.75 4.49 4.26 3iw5A1 SER 254 HB2 0.05 0.07 0.03 -0.04 3.95 4.06 3iw5A1 SER 254 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 3iw5A1 ALA 255 H 0.09 0.01 -0.23 -0.55 8.40 7.73 3iw5A1 ALA 255 HA 0.21 0.07 0.39 -0.75 4.34 4.26 3iw5A1 ALA 255 HB3 0.31 0.04 0.02 -0.04 1.41 1.75 3iw5A1 ARG 256 H 0.06 0.42 -0.39 -0.55 8.46 8.00 3iw5A1 ARG 256 HA 0.07 0.00 0.32 -0.75 4.34 3.98 3iw5A1 ARG 256 HB2 0.00 0.14 0.06 -0.04 1.90 2.06 3iw5A1 ARG 256 HB3 0.02 0.09 0.18 -0.04 1.80 2.04 3iw5A1 ARG 256 HG2 0.02 -0.05 -0.30 -0.04 1.67 1.30 3iw5A1 ARG 256 HG3 0.01 0.02 -0.01 -0.04 1.67 1.65 3iw5A1 ARG 256 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.21 3iw5A1 ARG 256 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 3iw5A1 ASN 257 H 0.06 0.54 -0.03 -0.55 8.53 8.55 3iw5A1 ASN 257 HA 0.03 0.00 0.37 -0.75 4.76 4.40 3iw5A1 ASN 257 HB2 0.07 0.03 0.10 -0.04 2.88 3.03 3iw5A1 ASN 257 HB3 0.04 -0.03 0.01 -0.04 2.79 2.76 3iw5A1 ASN 257 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.91 3iw5A1 ASN 257 HD22 0.03 -0.08 -0.07 -0.04 7.74 7.59 3iw5A1 TYR 258 H 0.19 0.57 -0.20 -0.55 8.29 8.30 3iw5A1 TYR 258 HA 0.02 0.00 0.46 -0.75 4.56 4.29 3iw5A1 TYR 258 HB2 0.04 -0.05 0.07 -0.04 3.06 3.08 3iw5A1 TYR 258 HB3 0.05 0.11 0.15 -0.04 2.98 3.25 3iw5A1 TYR 258 HD2 0.03 0.00 -0.08 -0.04 7.15 7.06 3iw5A1 TYR 258 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.72 3iw5A1 ILE 259 H 0.15 0.55 -0.06 -0.55 8.25 8.34 3iw5A1 ILE 259 HA -0.14 -0.01 0.38 -0.75 4.18 3.66 3iw5A1 ILE 259 HB 0.06 0.13 0.15 -0.04 1.89 2.19 3iw5A1 ILE 259 HG12 0.16 -0.05 0.02 -0.04 1.49 1.58 3iw5A1 ILE 259 HG13 0.23 0.20 0.09 -0.04 1.21 1.69 3iw5A1 ILE 259 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.79 3iw5A1 ILE 259 HD13 0.19 -0.03 -0.06 -0.04 0.88 0.94 3iw5A1 GLN 260 H -0.01 0.44 -0.09 -0.55 8.47 8.26 3iw5A1 GLN 260 HA -0.03 0.02 0.36 -0.75 4.36 3.96 3iw5A1 GLN 260 HB2 -0.01 0.07 0.10 -0.04 2.15 2.26 3iw5A1 GLN 260 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.92 3iw5A1 GLN 260 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.31 3iw5A1 GLN 260 HG3 0.01 0.16 0.05 -0.04 2.39 2.57 3iw5A1 GLN 260 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.85 3iw5A1 GLN 260 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 3iw5A1 SER 261 H -0.10 0.48 -0.27 -0.55 8.46 8.03 3iw5A1 SER 261 HA -0.06 -0.05 0.42 -0.75 4.49 4.04 3iw5A1 SER 261 HB2 -0.06 -0.14 0.13 -0.04 3.95 3.84 3iw5A1 SER 261 HB3 -0.06 0.07 0.16 -0.04 3.93 4.06 3iw5A1 LEU 262 H -0.17 0.57 -0.67 -0.55 8.37 7.56 3iw5A1 LEU 262 HA -0.13 -0.02 0.67 -0.75 4.35 4.11 3iw5A1 LEU 262 HB2 -0.10 0.16 0.07 -0.04 1.64 1.73 3iw5A1 LEU 262 HB3 -0.08 -0.01 -0.11 -0.04 1.64 1.41 3iw5A1 LEU 262 HG -0.42 0.08 0.01 -0.04 1.64 1.28 3iw5A1 LEU 262 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 3iw5A1 LEU 262 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.60 3iw5A1 THR 263 H -0.04 0.07 0.13 -0.55 8.28 7.89 3iw5A1 THR 263 HA -0.02 0.04 0.61 -0.75 4.39 4.27 3iw5A1 THR 263 HB -0.01 -0.02 0.06 -0.04 4.32 4.30 3iw5A1 THR 263 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 3iw5A1 GLN 264 H -0.01 0.08 0.19 -0.55 8.47 8.18 3iw5A1 GLN 264 HA -0.00 0.03 0.35 -0.75 4.36 3.98 3iw5A1 GLN 264 HB2 -0.00 -0.06 0.12 -0.04 2.15 2.16 3iw5A1 GLN 264 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 3iw5A1 GLN 264 HG2 -0.01 0.08 0.00 -0.04 2.40 2.44 3iw5A1 GLN 264 HG3 -0.01 0.07 0.12 -0.04 2.39 2.52 3iw5A1 GLN 264 HE21 0.00 -0.12 0.01 -0.04 6.97 6.82 3iw5A1 GLN 264 HE22 -0.00 0.08 0.03 -0.04 7.69 7.76 3iw5A1 MET 265 H 0.01 0.05 0.21 -0.55 8.47 8.20 3iw5A1 MET 265 HA 0.01 0.19 0.75 -0.75 4.52 4.72 3iw5A1 MET 265 HB2 0.02 0.14 0.06 -0.04 2.15 2.32 3iw5A1 MET 265 HB3 0.01 0.03 0.01 -0.04 2.03 2.04 3iw5A1 MET 265 HG2 0.01 -0.07 0.03 -0.04 2.63 2.57 3iw5A1 MET 265 HG3 0.03 0.07 -0.09 -0.04 2.56 2.53 3iw5A1 MET 265 HE3 0.01 0.02 -0.03 -0.04 2.10 2.06 3iw5A1 PRO 266 HA 0.03 -0.03 0.51 -0.51 4.44 4.45 3iw5A1 PRO 266 HB2 0.03 0.24 -0.06 -0.04 2.28 2.45 3iw5A1 PRO 266 HB3 0.02 -0.06 0.09 -0.04 2.02 2.04 3iw5A1 PRO 266 HG2 0.02 0.07 0.04 -0.04 2.03 2.12 3iw5A1 PRO 266 HG3 0.02 -0.01 0.06 -0.04 2.03 2.05 3iw5A1 PRO 266 HD2 0.02 0.11 0.23 -0.04 3.68 4.00 3iw5A1 PRO 266 HD3 0.02 0.11 0.11 -0.04 3.65 3.84 3iw5A1 LYS 267 H 0.05 0.01 0.11 -0.55 8.42 8.03 3iw5A1 LYS 267 HA 0.12 0.10 0.30 -0.75 4.32 4.08 3iw5A1 LYS 267 HB2 0.07 -0.02 0.08 -0.04 1.87 1.96 3iw5A1 LYS 267 HB3 0.06 -0.14 0.02 -0.04 1.79 1.69 3iw5A1 LYS 267 HG2 0.16 0.36 0.02 -0.04 1.46 1.97 3iw5A1 LYS 267 HG3 0.17 0.02 0.17 -0.04 1.46 1.78 3iw5A1 LYS 267 HD2 -0.05 0.02 0.07 -0.04 1.69 1.69 3iw5A1 LYS 267 HD3 0.02 -0.08 0.05 -0.04 1.68 1.63 3iw5A1 LYS 267 HE2 -0.06 -0.08 0.01 -0.04 2.99 2.82 3iw5A1 LYS 267 HE3 0.00 -0.05 -0.08 -0.04 2.99 2.83 3iw5A1 MET 268 H 0.15 0.77 0.32 -0.55 8.47 9.17 3iw5A1 MET 268 HA 0.07 0.02 0.79 -0.75 4.52 4.64 3iw5A1 MET 268 HB2 0.07 0.03 0.14 -0.04 2.15 2.34 3iw5A1 MET 268 HB3 0.03 -0.05 0.05 -0.04 2.03 2.01 3iw5A1 MET 268 HG2 0.02 -0.09 0.08 -0.04 2.63 2.59 3iw5A1 MET 268 HG3 0.04 0.35 0.21 -0.04 2.56 3.12 3iw5A1 MET 268 HE3 -0.02 0.02 -0.04 -0.04 2.10 2.02 3iw5A1 ASN 269 H 0.08 0.12 0.12 -0.55 8.53 8.30 3iw5A1 ASN 269 HA 0.15 0.14 0.80 -0.75 4.76 5.09 3iw5A1 ASN 269 HB2 0.06 0.10 0.11 -0.04 2.88 3.09 3iw5A1 ASN 269 HB3 0.06 0.01 0.14 -0.04 2.79 2.96 3iw5A1 ASN 269 HD21 0.05 -0.02 0.04 -0.04 7.03 7.06 3iw5A1 ASN 269 HD22 0.05 0.13 0.13 -0.04 7.74 8.01 3iw5A1 PHE 270 H 0.31 0.18 0.12 -0.55 8.34 8.40 3iw5A1 PHE 270 HA 0.03 0.17 0.24 -0.75 4.62 4.30 3iw5A1 PHE 270 HB2 0.09 -0.02 0.08 -0.04 3.15 3.26 3iw5A1 PHE 270 HB3 0.32 0.01 -0.01 -0.04 3.06 3.33 3iw5A1 PHE 270 HD2 0.08 -0.07 -0.21 -0.04 7.28 7.04 3iw5A1 PHE 270 HE2 0.04 0.13 -0.13 -0.04 7.38 7.37 3iw5A1 PHE 270 HZ 0.07 0.11 -0.02 -0.04 7.32 7.43 3iw5A1 ALA 271 H 0.16 0.08 -0.09 -0.55 8.40 8.01 3iw5A1 ALA 271 HA 0.12 0.12 0.41 -0.75 4.34 4.23 3iw5A1 ALA 271 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 3iw5A1 ASN 272 H 0.05 0.22 -0.48 -0.55 8.53 7.77 3iw5A1 ASN 272 HA -0.02 0.07 0.47 -0.75 4.76 4.53 3iw5A1 ASN 272 HB2 -0.02 0.18 0.05 -0.04 2.88 3.06 3iw5A1 ASN 272 HB3 -0.04 0.02 0.05 -0.04 2.79 2.77 3iw5A1 ASN 272 HD21 0.01 -0.03 0.01 -0.04 7.03 6.99 3iw5A1 ASN 272 HD22 0.01 0.03 0.06 -0.04 7.74 7.80 3iw5A1 VAL 273 H -0.11 0.18 -0.34 -0.55 8.24 7.42 3iw5A1 VAL 273 HA -0.33 0.17 0.76 -0.75 4.13 3.97 3iw5A1 VAL 273 HB -0.78 -0.02 0.08 -0.04 2.12 1.36 3iw5A1 VAL 273 HG13 -0.95 0.00 -0.03 -0.04 0.97 -0.05 3iw5A1 VAL 273 HG23 -0.25 0.03 -0.09 -0.04 0.95 0.59 3iw5A1 PHE 274 H -0.02 0.61 -0.04 -0.55 8.34 8.34 3iw5A1 PHE 274 HA -0.07 0.28 0.92 -0.75 4.62 4.99 3iw5A1 PHE 274 HB2 -0.04 -0.11 0.08 -0.04 3.15 3.05 3iw5A1 PHE 274 HB3 -0.06 -0.00 0.02 -0.04 3.06 2.98 3iw5A1 PHE 274 HD2 -0.07 0.03 -0.06 -0.04 7.28 7.13 3iw5A1 PHE 274 HE2 -0.42 -0.00 -0.06 -0.04 7.38 6.86 3iw5A1 PHE 274 HZ -0.40 0.01 -0.07 -0.04 7.32 6.82 3iw5A1 ILE 275 H -0.03 0.26 -0.41 -0.55 8.25 7.52 3iw5A1 ILE 275 HA 0.02 0.01 0.40 -0.75 4.18 3.86 3iw5A1 ILE 275 HB -0.01 0.02 0.09 -0.04 1.89 1.95 3iw5A1 ILE 275 HG12 -0.06 0.10 -0.14 -0.04 1.49 1.35 3iw5A1 ILE 275 HG13 -0.04 -0.03 0.02 -0.04 1.21 1.12 3iw5A1 ILE 275 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.77 3iw5A1 ILE 275 HD13 -0.02 0.07 0.07 -0.04 0.88 0.97 3iw5A1 GLY 276 H 0.03 0.09 0.23 -0.55 8.43 8.24 3iw5A1 GLY 276 HA2 0.02 -0.05 0.34 -0.51 4.01 3.82 3iw5A1 GLY 276 HA3 0.02 0.05 0.42 -0.51 4.01 3.99 3iw5A1 ALA 277 H 0.06 0.53 -0.12 -0.55 8.40 8.33 3iw5A1 ALA 277 HA 0.03 0.10 0.69 -0.75 4.34 4.40 3iw5A1 ALA 277 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 3iw5A1 ASN 278 H 0.03 0.12 0.15 -0.55 8.53 8.29 3iw5A1 ASN 278 HA 0.03 0.15 0.51 -0.75 4.76 4.69 3iw5A1 ASN 278 HB2 0.11 0.10 0.20 -0.04 2.88 3.25 3iw5A1 ASN 278 HB3 0.04 -0.13 0.17 -0.04 2.79 2.83 3iw5A1 ASN 278 HD21 0.11 0.05 0.04 -0.04 7.03 7.19 3iw5A1 ASN 278 HD22 0.17 0.05 0.06 -0.04 7.74 7.98 3iw5A1 PRO 279 HA -0.01 0.11 0.48 -0.51 4.44 4.51 3iw5A1 PRO 279 HB2 0.01 0.02 0.03 -0.04 2.28 2.29 3iw5A1 PRO 279 HB3 0.01 0.09 0.14 -0.04 2.02 2.21 3iw5A1 PRO 279 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 3iw5A1 PRO 279 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3iw5A1 PRO 279 HD2 0.02 0.04 0.27 -0.04 3.68 3.97 3iw5A1 PRO 279 HD3 0.02 0.27 0.22 -0.04 3.65 4.11 3iw5A1 LEU 280 H 0.01 0.15 -0.20 -0.55 8.37 7.78 3iw5A1 LEU 280 HA 0.04 0.11 0.59 -0.75 4.35 4.33 3iw5A1 LEU 280 HB2 0.16 0.03 0.05 -0.04 1.64 1.84 3iw5A1 LEU 280 HB3 0.18 -0.06 0.03 -0.04 1.64 1.75 3iw5A1 LEU 280 HG 0.04 -0.00 0.01 -0.04 1.64 1.64 3iw5A1 LEU 280 HD13 0.06 0.02 -0.12 -0.04 0.93 0.85 3iw5A1 LEU 280 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.84 3iw5A1 ALA 281 H -0.22 0.18 -0.34 -0.55 8.40 7.48 3iw5A1 ALA 281 HA -1.13 0.04 0.34 -0.75 4.34 2.84 3iw5A1 ALA 281 HB3 -0.38 0.05 0.02 -0.04 1.41 1.07 3iw5A1 VAL 282 H -0.16 0.40 -0.19 -0.55 8.24 7.74 3iw5A1 VAL 282 HA -0.14 0.07 0.38 -0.75 4.13 3.69 3iw5A1 VAL 282 HB -0.01 0.07 0.10 -0.04 2.12 2.24 3iw5A1 VAL 282 HG13 0.15 -0.02 -0.19 -0.04 0.97 0.86 3iw5A1 VAL 282 HG23 0.05 0.04 -0.10 -0.04 0.95 0.90 3iw5A1 ASP 283 H -0.08 0.53 -0.21 -0.55 8.40 8.10 3iw5A1 ASP 283 HA -0.05 0.00 0.29 -0.75 4.63 4.12 3iw5A1 ASP 283 HB2 0.02 0.03 0.12 -0.04 2.71 2.83 3iw5A1 ASP 283 HB3 0.08 0.04 0.18 -0.04 2.70 2.96 3iw5A1 LEU 284 H -0.28 0.48 -0.15 -0.55 8.37 7.87 3iw5A1 LEU 284 HA -0.31 -0.00 0.34 -0.75 4.35 3.62 3iw5A1 LEU 284 HB2 -1.00 -0.04 0.09 -0.04 1.64 0.65 3iw5A1 LEU 284 HB3 -0.48 0.11 0.11 -0.04 1.64 1.33 3iw5A1 LEU 284 HG -0.16 -0.00 -0.20 -0.04 1.64 1.23 3iw5A1 LEU 284 HD13 -0.27 -0.02 -0.02 -0.04 0.93 0.58 3iw5A1 LEU 284 HD23 -0.07 0.00 -0.10 -0.04 0.89 0.68 3iw5A1 LEU 285 H -0.24 0.50 -0.17 -0.55 8.37 7.91 3iw5A1 LEU 285 HA -0.11 -0.03 0.35 -0.75 4.35 3.81 3iw5A1 LEU 285 HB2 -0.13 0.09 0.12 -0.04 1.64 1.68 3iw5A1 LEU 285 HB3 -0.02 -0.02 0.01 -0.04 1.64 1.57 3iw5A1 LEU 285 HG -0.31 -0.00 0.04 -0.04 1.64 1.33 3iw5A1 LEU 285 HD13 -0.85 -0.01 -0.13 -0.04 0.93 -0.09 3iw5A1 LEU 285 HD23 -0.23 -0.04 0.03 -0.04 0.89 0.61 3iw5A1 GLU 286 H -0.11 0.52 -0.22 -0.55 8.60 8.25 3iw5A1 GLU 286 HA -0.63 0.04 0.42 -0.75 4.29 3.37 3iw5A1 GLU 286 HB2 -0.16 0.17 0.09 -0.04 2.09 2.14 3iw5A1 GLU 286 HB3 -0.30 -0.05 0.02 -0.04 1.99 1.61 3iw5A1 GLU 286 HG2 -0.21 0.19 0.02 -0.04 2.34 2.30 3iw5A1 GLU 286 HG3 -0.17 -0.09 -0.00 -0.04 2.34 2.04 3iw5A1 LYS 287 H -0.09 0.42 -0.18 -0.55 8.42 8.01 3iw5A1 LYS 287 HA -0.02 0.11 0.63 -0.75 4.32 4.29 3iw5A1 LYS 287 HB2 -0.03 0.07 0.16 -0.04 1.87 2.04 3iw5A1 LYS 287 HB3 0.02 -0.14 0.14 -0.04 1.79 1.77 3iw5A1 LYS 287 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 3iw5A1 LYS 287 HG3 -0.03 0.07 -0.04 -0.04 1.46 1.42 3iw5A1 LYS 287 HD2 0.09 -0.03 -0.10 -0.04 1.69 1.61 3iw5A1 LYS 287 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.65 3iw5A1 LYS 287 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 3iw5A1 LYS 287 HE3 0.02 0.02 -0.05 -0.04 2.99 2.94 3iw5A1 MET 288 H -0.04 0.35 -0.21 -0.55 8.47 8.02 3iw5A1 MET 288 HA 0.04 0.04 0.69 -0.75 4.52 4.53 3iw5A1 MET 288 HB2 -0.08 0.05 0.08 -0.04 2.15 2.15 3iw5A1 MET 288 HB3 -0.04 0.01 -0.08 -0.04 2.03 1.88 3iw5A1 MET 288 HG2 0.00 -0.05 -0.15 -0.04 2.63 2.39 3iw5A1 MET 288 HG3 -0.06 0.20 -0.17 -0.04 2.56 2.49 3iw5A1 MET 288 HE3 -0.09 -0.00 -0.18 -0.04 2.10 1.78 3iw5A1 LEU 289 H -0.01 0.54 -0.11 -0.55 8.37 8.25 3iw5A1 LEU 289 HA -0.26 0.12 0.42 -0.75 4.35 3.88 3iw5A1 LEU 289 HB2 0.23 0.03 0.14 -0.04 1.64 2.00 3iw5A1 LEU 289 HB3 -0.34 -0.03 0.07 -0.04 1.64 1.30 3iw5A1 LEU 289 HG -0.13 0.04 0.03 -0.04 1.64 1.53 3iw5A1 LEU 289 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3iw5A1 LEU 289 HD23 -0.84 -0.05 -0.11 -0.04 0.89 -0.14 3iw5A1 VAL 290 H 0.19 0.27 -0.46 -0.55 8.24 7.69 3iw5A1 VAL 290 HA 0.20 0.20 1.01 -0.75 4.13 4.78 3iw5A1 VAL 290 HB 0.08 -0.03 0.12 -0.04 2.12 2.25 3iw5A1 VAL 290 HG13 0.04 0.11 -0.14 -0.04 0.97 0.94 3iw5A1 VAL 290 HG23 0.10 -0.07 -0.15 -0.04 0.95 0.79 3iw5A1 LEU 291 H 0.20 0.21 0.11 -0.55 8.37 8.35 3iw5A1 LEU 291 HA 0.17 0.07 0.29 -0.75 4.35 4.13 3iw5A1 LEU 291 HB2 0.15 0.20 0.12 -0.04 1.64 2.07 3iw5A1 LEU 291 HB3 0.10 -0.13 0.08 -0.04 1.64 1.65 3iw5A1 LEU 291 HG 0.03 -0.11 -0.09 -0.04 1.64 1.43 3iw5A1 LEU 291 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.81 3iw5A1 LEU 291 HD23 0.06 0.05 -0.08 -0.04 0.89 0.87 3iw5A1 ASP 292 H 0.11 0.06 -0.14 -0.55 8.40 7.88 3iw5A1 ASP 292 HA 0.09 0.06 0.49 -0.75 4.63 4.52 3iw5A1 ASP 292 HB2 0.07 0.00 0.05 -0.04 2.71 2.79 3iw5A1 ASP 292 HB3 0.07 0.03 0.08 -0.04 2.70 2.84 3iw5A1 SER 293 H 0.10 0.14 0.20 -0.55 8.46 8.36 3iw5A1 SER 293 HA 0.14 0.27 0.08 -0.75 4.49 4.22 3iw5A1 SER 293 HB2 0.12 -0.10 0.02 -0.04 3.95 3.95 3iw5A1 SER 293 HB3 0.11 0.10 0.11 -0.04 3.93 4.20 3iw5A1 ASP 294 H 0.07 0.05 -0.15 -0.55 8.40 7.83 3iw5A1 ASP 294 HA 0.05 0.06 0.50 -0.75 4.63 4.49 3iw5A1 ASP 294 HB2 0.04 -0.00 -0.07 -0.04 2.71 2.64 3iw5A1 ASP 294 HB3 0.03 0.05 0.04 -0.04 2.70 2.79 3iw5A1 LYS 295 H 0.08 0.41 -0.54 -0.55 8.42 7.82 3iw5A1 LYS 295 HA 0.05 0.18 0.69 -0.75 4.32 4.48 3iw5A1 LYS 295 HB2 0.07 0.09 0.01 -0.04 1.87 2.00 3iw5A1 LYS 295 HB3 0.05 0.00 0.11 -0.04 1.79 1.91 3iw5A1 LYS 295 HG2 0.05 -0.12 -0.21 -0.04 1.46 1.14 3iw5A1 LYS 295 HG3 0.04 -0.06 -0.05 -0.04 1.46 1.36 3iw5A1 LYS 295 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 3iw5A1 LYS 295 HD3 0.04 0.12 -0.08 -0.04 1.68 1.71 3iw5A1 LYS 295 HE2 0.03 -0.06 -0.11 -0.04 2.99 2.81 3iw5A1 LYS 295 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 3iw5A1 ARG 296 H 0.09 0.21 -0.30 -0.55 8.46 7.90 3iw5A1 ARG 296 HA 0.08 0.26 0.70 -0.75 4.34 4.64 3iw5A1 ARG 296 HB2 0.12 -0.11 0.09 -0.04 1.90 1.96 3iw5A1 ARG 296 HB3 0.13 0.07 0.14 -0.04 1.80 2.10 3iw5A1 ARG 296 HG2 0.20 -0.02 -0.04 -0.04 1.67 1.76 3iw5A1 ARG 296 HG3 0.16 -0.11 0.00 -0.04 1.67 1.68 3iw5A1 ARG 296 HD2 0.22 -0.18 0.04 -0.04 3.22 3.25 3iw5A1 ARG 296 HD3 0.33 0.12 0.12 -0.04 3.22 3.75 3iw5A1 ILE 297 H 0.06 0.50 0.22 -0.55 8.25 8.47 3iw5A1 ILE 297 HA 0.06 -0.04 0.43 -0.75 4.18 3.87 3iw5A1 ILE 297 HB 0.05 0.04 0.09 -0.04 1.89 2.03 3iw5A1 ILE 297 HG12 0.08 0.04 -0.04 -0.04 1.49 1.53 3iw5A1 ILE 297 HG13 0.07 -0.04 0.02 -0.04 1.21 1.22 3iw5A1 ILE 297 HG23 0.04 0.03 -0.21 -0.04 0.93 0.74 3iw5A1 ILE 297 HD13 0.10 0.01 -0.16 -0.04 0.88 0.79 3iw5A1 THR 298 H 0.07 0.02 0.17 -0.55 8.28 7.99 3iw5A1 THR 298 HA 0.09 0.19 0.69 -0.75 4.39 4.61 3iw5A1 THR 298 HB 0.09 -0.04 0.17 -0.04 4.32 4.49 3iw5A1 THR 298 HG23 0.05 0.05 0.05 -0.04 1.22 1.33 3iw5A1 ALA 299 H 0.14 0.18 0.11 -0.55 8.40 8.29 3iw5A1 ALA 299 HA 0.03 0.12 0.31 -0.75 4.34 4.04 3iw5A1 ALA 299 HB3 -0.02 0.06 0.03 -0.04 1.41 1.44 3iw5A1 ALA 300 H 0.06 0.06 -0.05 -0.55 8.40 7.92 3iw5A1 ALA 300 HA 0.04 0.17 0.41 -0.75 4.34 4.21 3iw5A1 ALA 300 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 3iw5A1 GLN 301 H 0.06 -0.02 -0.32 -0.55 8.47 7.64 3iw5A1 GLN 301 HA 0.06 0.12 0.37 -0.75 4.36 4.15 3iw5A1 GLN 301 HB2 0.07 -0.12 0.14 -0.04 2.15 2.19 3iw5A1 GLN 301 HB3 0.07 0.05 -0.00 -0.04 2.02 2.10 3iw5A1 GLN 301 HG2 0.05 0.06 0.00 -0.04 2.40 2.48 3iw5A1 GLN 301 HG3 0.05 -0.04 -0.01 -0.04 2.39 2.36 3iw5A1 GLN 301 HE21 0.04 0.05 -0.01 -0.04 6.97 7.01 3iw5A1 GLN 301 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 3iw5A1 ALA 302 H 0.08 0.51 -0.23 -0.55 8.40 8.21 3iw5A1 ALA 302 HA 0.17 -0.04 0.25 -0.75 4.34 3.97 3iw5A1 ALA 302 HB3 0.10 0.03 0.01 -0.04 1.41 1.51 3iw5A1 LEU 303 H 0.03 0.52 -0.19 -0.55 8.37 8.19 3iw5A1 LEU 303 HA -0.03 -0.01 0.32 -0.75 4.35 3.88 3iw5A1 LEU 303 HB2 0.05 0.10 0.01 -0.04 1.64 1.76 3iw5A1 LEU 303 HB3 0.16 -0.03 0.00 -0.04 1.64 1.73 3iw5A1 LEU 303 HG -0.09 0.15 -0.01 -0.04 1.64 1.66 3iw5A1 LEU 303 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3iw5A1 LEU 303 HD23 -0.37 -0.04 -0.07 -0.04 0.89 0.37 3iw5A1 ALA 304 H 0.02 0.38 -0.65 -0.55 8.40 7.60 3iw5A1 ALA 304 HA -0.64 0.10 0.58 -0.75 4.34 3.63 3iw5A1 ALA 304 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.41 3iw5A1 HIS 305 H 0.26 0.62 -0.27 -0.55 8.41 8.47 3iw5A1 HIS 305 HA 0.05 0.01 0.43 -0.75 4.63 4.36 3iw5A1 HIS 305 HB2 0.12 0.05 0.13 -0.04 3.26 3.53 3iw5A1 HIS 305 HB3 0.21 0.04 0.06 -0.04 3.20 3.47 3iw5A1 HIS 305 HD2 0.02 0.06 -0.03 -0.04 6.97 6.98 3iw5A1 HIS 305 HE1 -0.07 0.04 0.09 -0.04 7.75 7.76 3iw5A1 ALA 306 H -0.50 0.12 0.16 -0.55 8.40 7.64 3iw5A1 ALA 306 HA 0.01 0.18 0.09 -0.75 4.34 3.86 3iw5A1 ALA 306 HB3 -0.10 0.01 0.11 -0.04 1.41 1.39 3iw5A1 TYR 307 H 0.50 0.06 -0.24 -0.55 8.29 8.06 3iw5A1 TYR 307 HA -0.09 -0.04 0.36 -0.75 4.56 4.04 3iw5A1 TYR 307 HB2 -0.07 -0.03 -0.06 -0.04 3.06 2.86 3iw5A1 TYR 307 HB3 -0.68 0.12 -0.13 -0.04 2.98 2.25 3iw5A1 TYR 307 HD2 -0.69 -0.02 -0.10 -0.04 7.15 6.30 3iw5A1 TYR 307 HE2 -0.09 -0.00 -0.06 -0.04 6.85 6.65 3iw5A1 PHE 308 H 0.13 0.64 -0.47 -0.55 8.34 8.09 3iw5A1 PHE 308 HA -0.03 0.12 0.81 -0.75 4.62 4.76 3iw5A1 PHE 308 HB2 0.14 0.27 0.05 -0.04 3.15 3.57 3iw5A1 PHE 308 HB3 0.11 -0.07 0.11 -0.04 3.06 3.17 3iw5A1 PHE 308 HD2 0.16 0.13 -0.06 -0.04 7.28 7.47 3iw5A1 PHE 308 HE2 0.14 0.03 -0.09 -0.04 7.38 7.41 3iw5A1 PHE 308 HZ 0.17 -0.03 -0.18 -0.04 7.32 7.24 3iw5A1 ALA 309 H -0.00 0.49 -0.28 -0.55 8.40 8.06 3iw5A1 ALA 309 HA 0.07 0.09 0.35 -0.75 4.34 4.09 3iw5A1 ALA 309 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.45 3iw5A1 GLN 310 H -0.21 0.09 -0.19 -0.55 8.47 7.61 3iw5A1 GLN 310 HA -0.20 0.13 0.39 -0.75 4.36 3.91 3iw5A1 GLN 310 HB2 -0.39 0.02 0.12 -0.04 2.15 1.85 3iw5A1 GLN 310 HB3 -0.28 -0.06 0.06 -0.04 2.02 1.71 3iw5A1 GLN 310 HG2 -0.68 -0.03 -0.03 -0.04 2.40 1.62 3iw5A1 GLN 310 HG3 -1.93 0.07 -0.21 -0.04 2.39 0.28 3iw5A1 GLN 310 HE21 -0.08 -0.09 0.02 -0.04 6.97 6.78 3iw5A1 GLN 310 HE22 -0.17 0.04 0.02 -0.04 7.69 7.54 3iw5A1 TYR 311 H -0.11 0.31 -0.53 -0.55 8.29 7.41 3iw5A1 TYR 311 HA -0.16 0.22 0.97 -0.75 4.56 4.84 3iw5A1 TYR 311 HB2 -0.57 0.01 -0.05 -0.04 3.06 2.41 3iw5A1 TYR 311 HB3 -0.80 -0.00 0.02 -0.04 2.98 2.15 3iw5A1 TYR 311 HD2 0.02 0.04 -0.10 -0.04 7.15 7.07 3iw5A1 TYR 311 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.72 3iw5A1 HIS 312 H 0.08 0.41 0.10 -0.55 8.41 8.46 3iw5A1 HIS 312 HA 0.09 -0.01 0.42 -0.75 4.63 4.37 3iw5A1 HIS 312 HB2 0.18 0.11 0.09 -0.04 3.26 3.60 3iw5A1 HIS 312 HB3 0.07 -0.05 0.11 -0.04 3.20 3.29 3iw5A1 HIS 312 HD2 0.08 -0.06 -0.07 -0.04 6.97 6.87 3iw5A1 HIS 312 HE1 0.11 -0.03 -0.23 -0.04 7.75 7.56 3iw5A1 ASP 313 H 0.09 0.23 0.12 -0.55 8.40 8.29 3iw5A1 ASP 313 HA -0.20 0.18 0.75 -0.75 4.63 4.60 3iw5A1 ASP 313 HB2 -0.00 0.14 -0.07 -0.04 2.71 2.74 3iw5A1 ASP 313 HB3 0.05 0.06 0.19 -0.04 2.70 2.96 3iw5A1 PRO 314 HA 0.00 0.11 0.34 -0.51 4.44 4.38 3iw5A1 PRO 314 HB2 0.01 0.03 -0.05 -0.04 2.28 2.22 3iw5A1 PRO 314 HB3 0.05 0.04 0.06 -0.04 2.02 2.12 3iw5A1 PRO 314 HG2 -0.06 -0.00 0.04 -0.04 2.03 1.96 3iw5A1 PRO 314 HG3 -0.05 0.06 0.02 -0.04 2.03 2.02 3iw5A1 PRO 314 HD2 -0.23 0.16 0.15 -0.04 3.68 3.73 3iw5A1 PRO 314 HD3 -0.73 0.19 -0.08 -0.04 3.65 2.98 3iw5A1 ASP 315 H -0.05 0.07 -0.39 -0.55 8.40 7.49 3iw5A1 ASP 315 HA 0.01 0.21 0.71 -0.75 4.63 4.81 3iw5A1 ASP 315 HB2 -0.01 0.01 0.02 -0.04 2.71 2.69 3iw5A1 ASP 315 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 3iw5A1 ASP 316 H 0.01 0.49 -0.39 -0.55 8.40 7.96 3iw5A1 ASP 316 HA 0.02 0.19 0.95 -0.75 4.63 5.03 3iw5A1 ASP 316 HB2 0.01 -0.05 -0.13 -0.04 2.71 2.50 3iw5A1 ASP 316 HB3 0.04 0.02 0.18 -0.04 2.70 2.90 3iw5A1 GLU 317 H 0.05 0.18 -0.31 -0.55 8.60 7.98 3iw5A1 GLU 317 HA 0.06 0.12 0.76 -0.75 4.29 4.48 3iw5A1 GLU 317 HB2 0.10 -0.00 0.06 -0.04 2.09 2.20 3iw5A1 GLU 317 HB3 0.08 -0.03 0.11 -0.04 1.99 2.10 3iw5A1 GLU 317 HG2 0.07 0.01 0.01 -0.04 2.34 2.39 3iw5A1 GLU 317 HG3 0.12 0.11 -0.57 -0.04 2.34 1.96 3iw5A1 PRO 318 HA 0.11 0.04 0.18 -0.51 4.44 4.26 3iw5A1 PRO 318 HB2 0.22 0.09 -0.03 -0.04 2.28 2.51 3iw5A1 PRO 318 HB3 0.10 0.04 0.12 -0.04 2.02 2.24 3iw5A1 PRO 318 HG2 -0.11 0.03 0.04 -0.04 2.03 1.94 3iw5A1 PRO 318 HG3 -0.00 0.03 0.01 -0.04 2.03 2.02 3iw5A1 PRO 318 HD2 0.04 0.08 0.05 -0.04 3.68 3.81 3iw5A1 PRO 318 HD3 -0.01 0.20 -0.37 -0.04 3.65 3.44 3iw5A1 VAL 319 H 0.15 0.20 0.23 -0.55 8.24 8.26 3iw5A1 VAL 319 HA 0.07 0.11 0.74 -0.75 4.13 4.30 3iw5A1 VAL 319 HB 0.07 -0.05 0.03 -0.04 2.12 2.13 3iw5A1 VAL 319 HG13 0.02 0.02 -0.11 -0.04 0.97 0.87 3iw5A1 VAL 319 HG23 0.04 0.02 -0.02 -0.04 0.95 0.94 3iw5A1 ALA 320 H -0.24 0.15 0.14 -0.55 8.40 7.90 3iw5A1 ALA 320 HA -0.08 0.16 0.89 -0.75 4.34 4.55 3iw5A1 ALA 320 HB3 -0.82 0.02 -0.01 -0.04 1.41 0.56 3iw5A1 ASP 321 H 0.02 0.11 0.14 -0.55 8.40 8.12 3iw5A1 ASP 321 HA 0.01 0.08 0.70 -0.75 4.63 4.66 3iw5A1 ASP 321 HB2 0.08 0.05 0.03 -0.04 2.71 2.83 3iw5A1 ASP 321 HB3 0.04 -0.02 0.13 -0.04 2.70 2.81 3iw5A1 PRO 322 HA 0.03 0.10 0.55 -0.51 4.44 4.60 3iw5A1 PRO 322 HB2 0.01 -0.07 0.03 -0.04 2.28 2.21 3iw5A1 PRO 322 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 3iw5A1 PRO 322 HG2 0.01 -0.04 0.09 -0.04 2.03 2.05 3iw5A1 PRO 322 HG3 0.01 0.12 0.12 -0.04 2.03 2.24 3iw5A1 PRO 322 HD2 0.02 0.01 0.23 -0.04 3.68 3.90 3iw5A1 PRO 322 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 3iw5A1 TYR 323 H 0.11 0.45 0.22 -0.55 8.29 8.51 3iw5A1 TYR 323 HA -0.09 0.12 0.72 -0.75 4.56 4.55 3iw5A1 TYR 323 HB2 -0.07 0.09 0.03 -0.04 3.06 3.08 3iw5A1 TYR 323 HB3 -0.06 0.13 0.17 -0.04 2.98 3.18 3iw5A1 TYR 323 HD2 -0.20 0.02 -0.13 -0.04 7.15 6.80 3iw5A1 TYR 323 HE2 -0.29 0.02 -0.20 -0.04 6.85 6.35 3iw5A1 ASP 324 H -0.41 0.22 0.08 -0.55 8.40 7.74 3iw5A1 ASP 324 HA -0.13 0.06 0.48 -0.75 4.63 4.28 3iw5A1 ASP 324 HB2 -0.14 0.11 0.11 -0.04 2.71 2.76 3iw5A1 ASP 324 HB3 -0.23 0.03 0.21 -0.04 2.70 2.66 3iw5A1 GLN 325 H -0.04 0.37 0.33 -0.55 8.47 8.58 3iw5A1 GLN 325 HA 0.03 0.12 0.51 -0.75 4.36 4.26 3iw5A1 GLN 325 HB2 0.06 0.05 0.18 -0.04 2.15 2.40 3iw5A1 GLN 325 HB3 0.07 -0.04 0.08 -0.04 2.02 2.09 3iw5A1 GLN 325 HG2 0.17 -0.04 0.06 -0.04 2.40 2.55 3iw5A1 GLN 325 HG3 0.30 0.11 0.01 -0.04 2.39 2.77 3iw5A1 GLN 325 HE21 0.06 0.03 0.21 -0.04 6.97 7.23 3iw5A1 GLN 325 HE22 0.09 0.07 0.14 -0.04 7.69 7.96 3iw5A1 SER 326 H -0.03 0.03 -0.45 -0.55 8.46 7.46 3iw5A1 SER 326 HA 0.05 0.19 0.42 -0.75 4.49 4.40 3iw5A1 SER 326 HB2 0.03 0.03 0.01 -0.04 3.95 3.97 3iw5A1 SER 326 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 3iw5A1 LEU 327 H 0.01 0.15 -0.11 -0.55 8.37 7.88 3iw5A1 LEU 327 HA 0.10 0.03 0.42 -0.75 4.35 4.15 3iw5A1 LEU 327 HB2 0.12 0.12 0.02 -0.04 1.64 1.86 3iw5A1 LEU 327 HB3 0.25 0.01 -0.00 -0.04 1.64 1.86 3iw5A1 LEU 327 HG 0.01 -0.11 0.05 -0.04 1.64 1.55 3iw5A1 LEU 327 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 3iw5A1 LEU 327 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 3iw5A1 GLU 328 H 0.17 0.18 -0.46 -0.55 8.60 7.94 3iw5A1 GLU 328 HA 0.53 0.12 0.63 -0.75 4.29 4.82 3iw5A1 GLU 328 HB2 0.16 -0.00 0.09 -0.04 2.09 2.29 3iw5A1 GLU 328 HB3 0.25 -0.01 -0.00 -0.04 1.99 2.19 3iw5A1 GLU 328 HG2 0.13 0.05 -0.02 -0.04 2.34 2.46 3iw5A1 GLU 328 HG3 0.12 0.03 -0.09 -0.04 2.34 2.36 3iw5A1 SER 329 H 0.17 0.28 -0.32 -0.55 8.46 8.05 3iw5A1 SER 329 HA 0.15 0.21 0.92 -0.75 4.49 5.02 3iw5A1 SER 329 HB2 0.08 -0.06 0.19 -0.04 3.95 4.12 3iw5A1 SER 329 HB3 0.08 0.00 0.02 -0.04 3.93 3.99 3iw5A1 ARG 330 H 0.34 0.17 -0.32 -0.55 8.46 8.10 3iw5A1 ARG 330 HA 0.09 0.10 0.66 -0.75 4.34 4.43 3iw5A1 ARG 330 HB2 -0.02 0.04 -0.03 -0.04 1.90 1.84 3iw5A1 ARG 330 HB3 -0.07 -0.10 0.01 -0.04 1.80 1.59 3iw5A1 ARG 330 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.60 3iw5A1 ARG 330 HG3 0.09 0.20 0.02 -0.04 1.67 1.94 3iw5A1 ARG 330 HD2 -0.14 -0.08 -0.02 -0.04 3.22 2.94 3iw5A1 ARG 330 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.07 3iw5A1 ASP 331 H 0.03 0.16 0.01 -0.55 8.40 8.06 3iw5A1 ASP 331 HA 0.24 0.16 0.78 -0.75 4.63 5.06 3iw5A1 ASP 331 HB2 0.04 -0.03 0.19 -0.04 2.71 2.86 3iw5A1 ASP 331 HB3 0.08 -0.02 0.06 -0.04 2.70 2.78 3iw5A1 LEU 332 H 0.16 0.25 -0.03 -0.55 8.37 8.20 3iw5A1 LEU 332 HA -0.26 0.16 0.83 -0.75 4.35 4.32 3iw5A1 LEU 332 HB2 -2.15 0.03 -0.00 -0.04 1.64 -0.52 3iw5A1 LEU 332 HB3 -0.80 -0.08 0.09 -0.04 1.64 0.81 3iw5A1 LEU 332 HG -0.92 -0.00 -0.26 -0.04 1.64 0.42 3iw5A1 LEU 332 HD13 -1.35 0.02 -0.08 -0.04 0.93 -0.53 3iw5A1 LEU 332 HD23 -0.32 0.04 -0.19 -0.04 0.89 0.38 3iw5A1 LEU 333 H -0.18 0.12 0.17 -0.55 8.37 7.94 3iw5A1 LEU 333 HA 0.02 0.18 0.71 -0.75 4.35 4.51 3iw5A1 LEU 333 HB2 -0.07 -0.06 0.11 -0.04 1.64 1.57 3iw5A1 LEU 333 HB3 -0.01 -0.04 0.15 -0.04 1.64 1.70 3iw5A1 LEU 333 HG -0.06 0.03 0.08 -0.04 1.64 1.65 3iw5A1 LEU 333 HD13 -0.04 0.02 0.05 -0.04 0.93 0.91 3iw5A1 LEU 333 HD23 -0.00 0.03 0.04 -0.04 0.89 0.91 3iw5A1 ILE 334 H 0.08 0.20 0.16 -0.55 8.25 8.14 3iw5A1 ILE 334 HA 0.30 0.11 0.34 -0.75 4.18 4.18 3iw5A1 ILE 334 HB 0.13 -0.04 0.06 -0.04 1.89 2.00 3iw5A1 ILE 334 HG12 0.08 0.09 -0.14 -0.04 1.49 1.48 3iw5A1 ILE 334 HG13 0.18 -0.01 -0.08 -0.04 1.21 1.26 3iw5A1 ILE 334 HG23 0.05 0.02 0.06 -0.04 0.93 1.01 3iw5A1 ILE 334 HD13 0.09 0.00 -0.36 -0.04 0.88 0.56 3iw5A1 ASP 335 H 0.01 0.07 -0.16 -0.55 8.40 7.77 3iw5A1 ASP 335 HA -0.01 0.17 0.45 -0.75 4.63 4.49 3iw5A1 ASP 335 HB2 -0.03 -0.04 0.01 -0.04 2.71 2.61 3iw5A1 ASP 335 HB3 -0.04 0.06 0.00 -0.04 2.70 2.68 3iw5A1 GLU 336 H -0.07 0.07 -0.37 -0.55 8.60 7.67 3iw5A1 GLU 336 HA -0.11 0.11 0.58 -0.75 4.29 4.12 3iw5A1 GLU 336 HB2 -0.36 0.09 0.16 -0.04 2.09 1.93 3iw5A1 GLU 336 HB3 -0.33 0.07 0.04 -0.04 1.99 1.72 3iw5A1 GLU 336 HG2 -0.13 0.08 0.02 -0.04 2.34 2.27 3iw5A1 GLU 336 HG3 -0.12 -0.12 0.01 -0.04 2.34 2.08 3iw5A1 TRP 337 H -0.14 0.44 -0.09 -0.55 7.97 7.63 3iw5A1 TRP 337 HA -0.12 0.06 0.25 -0.75 4.62 4.06 3iw5A1 TRP 337 HB2 0.08 0.07 0.04 -0.04 3.23 3.37 3iw5A1 TRP 337 HB3 0.14 0.07 -0.21 -0.04 3.23 3.19 3iw5A1 TRP 337 HD1 0.04 -0.08 -0.16 -0.04 7.22 6.98 3iw5A1 TRP 337 HE1 0.01 -0.01 0.04 -0.04 10.20 10.20 3iw5A1 TRP 337 HE3 -0.54 -0.04 -0.03 -0.04 7.59 6.95 3iw5A1 TRP 337 HZ2 -0.00 0.27 -0.10 -0.04 7.44 7.57 3iw5A1 TRP 337 HZ3 -0.63 0.07 -0.01 -0.04 7.13 6.52 3iw5A1 TRP 337 HH2 -0.01 0.03 -0.06 -0.04 7.19 7.10 3iw5A1 LYS 338 H 0.14 0.31 -0.39 -0.55 8.42 7.93 3iw5A1 LYS 338 HA -0.22 0.05 0.24 -0.75 4.32 3.63 3iw5A1 LYS 338 HB2 -0.14 0.14 0.15 -0.04 1.87 1.97 3iw5A1 LYS 338 HB3 -0.09 -0.00 0.16 -0.04 1.79 1.81 3iw5A1 LYS 338 HG2 -0.19 0.00 -0.06 -0.04 1.46 1.17 3iw5A1 LYS 338 HG3 -1.27 -0.03 0.02 -0.04 1.46 0.15 3iw5A1 LYS 338 HD2 -0.50 -0.01 0.03 -0.04 1.69 1.16 3iw5A1 LYS 338 HD3 -0.16 -0.07 -0.01 -0.04 1.68 1.39 3iw5A1 LYS 338 HE2 -0.10 -0.11 0.01 -0.04 2.99 2.74 3iw5A1 LYS 338 HE3 -0.15 0.15 0.08 -0.04 2.99 3.03 3iw5A1 SER 339 H 0.02 0.50 -0.18 -0.55 8.46 8.26 3iw5A1 SER 339 HA 0.05 -0.01 0.45 -0.75 4.49 4.22 3iw5A1 SER 339 HB2 -0.03 -0.03 0.14 -0.04 3.95 4.00 3iw5A1 SER 339 HB3 -0.01 0.13 0.23 -0.04 3.93 4.23 3iw5A1 LEU 340 H 0.08 0.64 -0.06 -0.55 8.37 8.47 3iw5A1 LEU 340 HA 0.15 0.01 0.54 -0.75 4.35 4.30 3iw5A1 LEU 340 HB2 0.04 0.09 0.07 -0.04 1.64 1.79 3iw5A1 LEU 340 HB3 0.19 0.00 -0.05 -0.04 1.64 1.74 3iw5A1 LEU 340 HG -0.05 -0.02 0.00 -0.04 1.64 1.53 3iw5A1 LEU 340 HD13 -0.38 -0.02 -0.17 -0.04 0.93 0.32 3iw5A1 LEU 340 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 3iw5A1 THR 341 H 0.36 0.57 -0.22 -0.55 8.28 8.45 3iw5A1 THR 341 HA 0.45 0.06 0.52 -0.75 4.39 4.67 3iw5A1 THR 341 HB 0.60 0.11 0.06 -0.04 4.32 5.05 3iw5A1 THR 341 HG23 0.54 -0.02 -0.18 -0.04 1.22 1.52 3iw5A1 TYR 342 H 0.32 0.50 -0.10 -0.55 8.29 8.46 3iw5A1 TYR 342 HA -0.43 0.03 0.41 -0.75 4.56 3.81 3iw5A1 TYR 342 HB2 -0.45 0.09 0.11 -0.04 3.06 2.76 3iw5A1 TYR 342 HB3 -0.15 0.09 0.20 -0.04 2.98 3.08 3iw5A1 TYR 342 HD2 -1.36 0.03 -0.10 -0.04 7.15 5.68 3iw5A1 TYR 342 HE2 -0.20 0.02 -0.19 -0.04 6.85 6.44 3iw5A1 ASP 343 H 0.15 0.58 -0.06 -0.55 8.40 8.53 3iw5A1 ASP 343 HA -0.01 -0.02 0.36 -0.75 4.63 4.21 3iw5A1 ASP 343 HB2 0.13 0.12 0.09 -0.04 2.71 3.00 3iw5A1 ASP 343 HB3 0.07 -0.02 0.04 -0.04 2.70 2.75 3iw5A1 GLU 344 H 0.15 0.30 -0.57 -0.55 8.60 7.93 3iw5A1 GLU 344 HA 0.10 -0.00 0.21 -0.75 4.29 3.85 3iw5A1 GLU 344 HB2 0.18 0.12 0.14 -0.04 2.09 2.49 3iw5A1 GLU 344 HB3 0.11 -0.01 -0.06 -0.04 1.99 1.99 3iw5A1 GLU 344 HG2 0.26 0.22 0.08 -0.04 2.34 2.85 3iw5A1 GLU 344 HG3 0.08 -0.06 -0.02 -0.04 2.34 2.29 3iw5A1 VAL 345 H 0.02 0.45 -0.14 -0.55 8.24 8.03 3iw5A1 VAL 345 HA 0.04 0.04 0.48 -0.75 4.13 3.93 3iw5A1 VAL 345 HB -0.26 0.07 0.13 -0.04 2.12 2.01 3iw5A1 VAL 345 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.68 3iw5A1 VAL 345 HG23 0.17 0.00 -0.08 -0.04 0.95 1.00 3iw5A1 ILE 346 H -0.18 0.48 -0.17 -0.55 8.25 7.83 3iw5A1 ILE 346 HA -0.09 0.03 0.40 -0.75 4.18 3.76 3iw5A1 ILE 346 HB -0.13 0.06 0.16 -0.04 1.89 1.93 3iw5A1 ILE 346 HG12 -0.83 0.05 -0.10 -0.04 1.49 0.57 3iw5A1 ILE 346 HG13 -0.24 -0.11 -0.05 -0.04 1.21 0.77 3iw5A1 ILE 346 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.73 3iw5A1 ILE 346 HD13 -0.30 -0.00 -0.09 -0.04 0.88 0.44 3iw5A1 SER 347 H 0.02 0.55 -0.07 -0.55 8.46 8.42 3iw5A1 SER 347 HA 0.02 0.02 0.31 -0.75 4.49 4.08 3iw5A1 SER 347 HB2 0.03 -0.05 0.03 -0.04 3.95 3.92 3iw5A1 SER 347 HB3 0.03 -0.12 0.04 -0.04 3.93 3.84 3iw5A1 PHE 348 H 0.19 0.20 -0.64 -0.55 8.34 7.53 3iw5A1 PHE 348 HA 0.01 -0.05 0.28 -0.75 4.62 4.11 3iw5A1 PHE 348 HB2 0.03 0.05 0.09 -0.04 3.15 3.27 3iw5A1 PHE 348 HB3 0.03 0.10 0.06 -0.04 3.06 3.22 3iw5A1 PHE 348 HD2 0.04 0.00 -0.12 -0.04 7.28 7.16 3iw5A1 PHE 348 HE2 0.05 0.04 -0.18 -0.04 7.38 7.25 3iw5A1 PHE 348 HZ 0.05 0.05 -0.51 -0.04 7.32 6.87 3iw5A1 VAL 349 H -0.89 0.16 0.14 -0.55 8.24 7.10 3iw5A1 VAL 349 HA -0.34 0.16 0.85 -0.75 4.13 4.04 3iw5A1 VAL 349 HB -0.26 -0.05 0.12 -0.04 2.12 1.89 3iw5A1 VAL 349 HG13 -0.16 -0.00 -0.11 -0.04 0.97 0.66 3iw5A1 VAL 349 HG23 -0.11 0.03 -0.09 -0.04 0.95 0.74 3iw5A1 PRO 350 HA -0.02 0.12 0.44 -0.51 4.44 4.48 3iw5A1 PRO 350 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 3iw5A1 PRO 350 HB3 0.10 0.08 0.13 -0.04 2.02 2.28 3iw5A1 PRO 350 HG2 0.02 -0.05 0.08 -0.04 2.03 2.04 3iw5A1 PRO 350 HG3 0.15 0.02 0.09 -0.04 2.03 2.25 3iw5A1 PRO 350 HD2 -0.12 0.05 0.21 -0.04 3.68 3.78 3iw5A1 PRO 350 HD3 -0.10 0.20 0.07 -0.04 3.65 3.77 3iw5A1 PRO 351 HA -0.04 0.09 0.49 -0.51 4.44 4.47 3iw5A1 PRO 351 HB2 0.01 0.10 0.02 -0.04 2.28 2.37 3iw5A1 PRO 351 HB3 0.02 0.02 0.15 -0.04 2.02 2.17 3iw5A1 PRO 351 HG2 0.06 -0.07 -0.01 -0.04 2.03 1.97 3iw5A1 PRO 351 HG3 0.08 0.01 0.10 -0.04 2.03 2.18 3iw5A1 PRO 351 HD2 0.15 0.05 0.30 -0.04 3.68 4.14 3iw5A1 PRO 351 HD3 0.14 0.32 0.29 -0.04 3.65 4.35 3iw5A1 PRO 352 HA -0.01 0.01 0.50 -0.51 4.44 4.43 3iw5A1 PRO 352 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.24 3iw5A1 PRO 352 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.08 3iw5A1 PRO 352 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 3iw5A1 PRO 352 HG3 -0.01 0.01 0.08 -0.04 2.03 2.06 3iw5A1 PRO 352 HD2 -0.02 0.08 0.24 -0.04 3.68 3.95 3iw5A1 PRO 352 HD3 -0.02 0.13 0.17 -0.04 3.65 3.88 3iw5A1 LEU 353 H 0.00 0.09 0.07 -0.55 8.37 7.98 3iw5A1 LEU 353 HA 0.01 0.21 0.49 -0.75 4.35 4.31 3iw5A1 LEU 353 HB2 0.03 0.19 -0.31 -0.04 1.64 1.50 3iw5A1 LEU 353 HB3 0.01 -0.02 0.02 -0.04 1.64 1.62 3iw5A1 LEU 353 HG 0.03 -0.03 0.05 -0.04 1.64 1.65 3iw5A1 LEU 353 HD13 0.06 0.02 -0.03 -0.04 0.93 0.94 3iw5A1 LEU 353 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87