============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 2 0.900 -14.167 7.853 336.804 -99.200 -91.000 TYR 24 0.840 7.260 22.383 298.590 -99.200 -91.000 PHE 26 1.000 2.006 19.910 303.571 -99.200 -91.000 TYR 37 0.840 -13.314 12.277 329.835 -99.200 -91.000 PHE 55 1.000 3.124 25.138 303.483 -99.200 -91.000 PHE 57 1.000 3.597 23.034 311.508 -99.200 -91.000 PHE 64 1.000 -0.125 19.027 311.922 -99.200 -91.000 PHE 68 1.000 -6.803 14.478 323.235 -99.200 -91.000 HIS 71 0.900 -17.566 18.550 325.150 -99.200 -91.000 PHE 78 1.000 -20.946 15.017 316.070 -99.200 -91.000 PHE 79 1.000 -16.280 16.664 317.922 -99.200 -91.000 PHE 83 1.000 -13.386 8.269 319.461 -99.200 -91.000 PHE 87 1.000 -14.066 12.854 315.735 -99.200 -91.000 TRP 89 1.040 -11.272 17.337 311.694 -99.200 -91.000 TRP6 89 1.020 -10.256 19.058 310.422 -99.200 -91.000 TYR 95 0.840 -5.541 31.709 306.027 -99.200 -91.000 PHE 101 1.000 -4.601 23.879 305.119 -99.200 -91.000 TYR 116 0.840 -6.299 12.957 316.014 -99.200 -91.000 HIS 117 0.900 -4.642 9.996 305.963 -99.200 -91.000 PHE 125 1.000 -2.962 29.749 301.659 -99.200 -91.000 TRP 139 1.040 -3.289 30.039 313.858 -99.200 -91.000 TRP6 139 1.020 -4.528 31.071 312.132 -99.200 -91.000 TYR 147 0.840 -25.883 26.222 313.060 -99.200 -91.000 TYR 156 0.840 -21.221 28.698 309.959 -99.200 -91.000 TYR 168 0.840 -3.727 41.096 315.555 -99.200 -91.000 PHE 173 1.000 -11.648 27.448 311.081 -99.200 -91.000 TYR 177 0.840 -16.303 19.792 313.950 -99.200 -91.000 PHE 186 1.000 -24.461 10.997 317.504 -99.200 -91.000 PHE 191 1.000 -25.697 28.974 318.790 -99.200 -91.000 HIS 192 0.900 -21.939 22.941 321.242 -99.200 -91.000 PHE 193 1.000 -21.466 30.766 321.337 -99.200 -91.000 HIS 196 0.900 -11.503 25.469 319.454 -99.200 -91.000 PHE 209 1.000 10.231 18.150 317.091 -99.200 -91.000 HIS 213 0.900 -1.069 22.900 325.921 -99.200 -91.000 HIS 215 0.900 -7.723 25.370 328.529 -99.200 -91.000 PHE 220 1.000 -25.218 25.682 327.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uisA1 ILE -1 HA -1.14 0.06 0.16 -0.75 4.18 2.51 1uisA1 ILE -1 HB -0.56 -0.05 -0.02 -0.04 1.89 1.21 1uisA1 ILE -1 HG12 -0.17 0.03 0.06 -0.04 1.49 1.38 1uisA1 ILE -1 HG13 -0.13 -0.03 0.05 -0.04 1.21 1.06 1uisA1 ILE -1 HG23 -1.03 -0.01 0.07 -0.04 0.93 -0.08 1uisA1 ILE -1 HD13 -0.10 0.00 0.03 -0.04 0.88 0.77 1uisA1 HIS 0 H -0.08 0.15 0.10 -0.55 8.41 8.04 1uisA1 HIS 0 HA -0.10 0.26 1.01 -0.75 4.63 5.04 1uisA1 HIS 0 HB2 -0.05 0.01 0.12 -0.04 3.26 3.31 1uisA1 HIS 0 HB3 -0.04 -0.21 0.24 -0.04 3.20 3.15 1uisA1 HIS 0 HD2 -0.06 0.02 -0.03 -0.04 6.97 6.86 1uisA1 HIS 0 HE1 -0.05 0.00 -0.01 -0.04 7.75 7.64 1uisA1 MET 1 H 0.12 0.16 0.18 -0.55 8.47 8.38 1uisA1 MET 1 HA 0.04 0.08 0.47 -0.75 4.52 4.36 1uisA1 MET 1 HB2 0.02 0.05 0.16 -0.04 2.15 2.35 1uisA1 MET 1 HB3 0.04 -0.01 0.17 -0.04 2.03 2.18 1uisA1 MET 1 HG2 0.01 -0.07 0.08 -0.04 2.63 2.61 1uisA1 MET 1 HG3 0.01 0.07 -0.22 -0.04 2.56 2.38 1uisA1 MET 1 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.06 1uisA1 ASN 2 H 0.06 -0.07 -0.46 -0.55 8.53 7.51 1uisA1 ASN 2 HA 0.02 0.26 0.87 -0.75 4.76 5.16 1uisA1 ASN 2 HB2 0.03 -0.06 -0.01 -0.04 2.88 2.81 1uisA1 ASN 2 HB3 0.02 0.02 0.07 -0.04 2.79 2.86 1uisA1 ASN 2 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.90 1uisA1 ASN 2 HD22 0.01 0.12 0.01 -0.04 7.74 7.84 1uisA1 SER 3 H 0.04 0.23 -0.21 -0.55 8.46 7.97 1uisA1 SER 3 HA 0.04 0.07 0.50 -0.75 4.49 4.33 1uisA1 SER 3 HB2 0.05 0.25 -0.12 -0.04 3.95 4.10 1uisA1 SER 3 HB3 0.06 -0.08 0.08 -0.04 3.93 3.95 1uisA1 LEU 4 H 0.04 0.13 0.09 -0.55 8.37 8.08 1uisA1 LEU 4 HA -0.01 0.08 0.40 -0.75 4.35 4.07 1uisA1 LEU 4 HB2 0.04 0.03 0.06 -0.04 1.64 1.72 1uisA1 LEU 4 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.52 1uisA1 LEU 4 HG 0.04 0.00 0.04 -0.04 1.64 1.68 1uisA1 LEU 4 HD13 0.10 0.02 -0.12 -0.04 0.93 0.88 1uisA1 LEU 4 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1uisA1 ILE 5 H 0.02 0.07 -0.19 -0.55 8.25 7.60 1uisA1 ILE 5 HA -0.15 0.13 0.72 -0.75 4.18 4.13 1uisA1 ILE 5 HB 0.01 -0.02 0.12 -0.04 1.89 1.95 1uisA1 ILE 5 HG12 -0.09 -0.04 -0.06 -0.04 1.49 1.26 1uisA1 ILE 5 HG13 -0.11 -0.02 -0.01 -0.04 1.21 1.03 1uisA1 ILE 5 HG23 -0.31 0.03 -0.14 -0.04 0.93 0.48 1uisA1 ILE 5 HD13 -0.76 0.03 -0.19 -0.04 0.88 -0.08 1uisA1 LYS 6 H -0.01 0.18 -0.06 -0.55 8.42 7.97 1uisA1 LYS 6 HA 0.08 0.25 0.40 -0.75 4.32 4.31 1uisA1 LYS 6 HB2 0.03 0.18 0.07 -0.04 1.87 2.10 1uisA1 LYS 6 HB3 0.04 -0.19 0.11 -0.04 1.79 1.71 1uisA1 LYS 6 HG2 0.03 0.16 -0.18 -0.04 1.46 1.42 1uisA1 LYS 6 HG3 0.00 0.05 -0.07 -0.04 1.46 1.40 1uisA1 LYS 6 HD2 0.02 -0.03 0.07 -0.04 1.69 1.71 1uisA1 LYS 6 HD3 0.02 -0.06 0.08 -0.04 1.68 1.68 1uisA1 LYS 6 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 1uisA1 LYS 6 HE3 0.01 -0.10 0.05 -0.04 2.99 2.91 1uisA1 GLU 7 H 0.06 0.10 0.01 -0.55 8.60 8.23 1uisA1 GLU 7 HA 0.20 0.04 0.37 -0.75 4.29 4.14 1uisA1 GLU 7 HB2 0.02 -0.00 0.12 -0.04 2.09 2.19 1uisA1 GLU 7 HB3 0.05 -0.02 0.02 -0.04 1.99 2.01 1uisA1 GLU 7 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 1uisA1 GLU 7 HG3 0.07 -0.03 0.04 -0.04 2.34 2.37 1uisA1 ASN 8 H 0.07 0.10 -0.20 -0.55 8.53 7.95 1uisA1 ASN 8 HA 0.11 0.33 1.06 -0.75 4.76 5.51 1uisA1 ASN 8 HB2 0.07 -0.02 -0.03 -0.04 2.88 2.86 1uisA1 ASN 8 HB3 0.05 -0.07 0.08 -0.04 2.79 2.82 1uisA1 ASN 8 HD21 0.05 -0.02 -0.12 -0.04 7.03 6.90 1uisA1 ASN 8 HD22 0.04 -0.03 -0.09 -0.04 7.74 7.62 1uisA1 MET 9 H 0.19 0.61 0.37 -0.55 8.47 9.09 1uisA1 MET 9 HA 0.05 0.18 0.94 -0.75 4.52 4.94 1uisA1 MET 9 HB2 0.06 -0.04 -0.05 -0.04 2.15 2.09 1uisA1 MET 9 HB3 0.05 0.05 0.05 -0.04 2.03 2.14 1uisA1 MET 9 HG2 -0.05 0.13 -0.46 -0.04 2.63 2.21 1uisA1 MET 9 HG3 -0.21 -0.05 -0.08 -0.04 2.56 2.18 1uisA1 MET 9 HE3 -0.13 -0.01 0.05 -0.04 2.10 1.97 1uisA1 ARG 10 H 0.06 0.24 0.32 -0.55 8.46 8.52 1uisA1 ARG 10 HA 0.07 0.28 1.19 -0.75 4.34 5.11 1uisA1 ARG 10 HB2 0.02 -0.02 0.15 -0.04 1.90 2.01 1uisA1 ARG 10 HB3 0.01 0.04 0.20 -0.04 1.80 2.02 1uisA1 ARG 10 HG2 0.03 0.04 0.04 -0.04 1.67 1.74 1uisA1 ARG 10 HG3 0.04 -0.07 -0.14 -0.04 1.67 1.47 1uisA1 ARG 10 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 1uisA1 ARG 10 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 1uisA1 MET 11 H -0.01 0.53 0.41 -0.55 8.47 8.85 1uisA1 MET 11 HA -0.13 0.33 0.99 -0.75 4.52 4.96 1uisA1 MET 11 HB2 -0.52 0.06 -0.08 -0.04 2.15 1.56 1uisA1 MET 11 HB3 0.00 0.00 -0.27 -0.04 2.03 1.73 1uisA1 MET 11 HG2 -0.06 0.01 -0.08 -0.04 2.63 2.45 1uisA1 MET 11 HG3 -0.05 -0.05 -0.20 -0.04 2.56 2.22 1uisA1 MET 11 HE3 -0.65 0.02 -0.35 -0.04 2.10 1.07 1uisA1 MET 12 H -0.20 0.70 0.45 -0.55 8.47 8.87 1uisA1 MET 12 HA -0.01 0.28 1.16 -0.75 4.52 5.19 1uisA1 MET 12 HB2 -0.03 -0.01 0.20 -0.04 2.15 2.26 1uisA1 MET 12 HB3 0.01 0.01 0.14 -0.04 2.03 2.14 1uisA1 MET 12 HG2 -0.00 0.03 0.08 -0.04 2.63 2.70 1uisA1 MET 12 HG3 -0.02 -0.06 -0.21 -0.04 2.56 2.23 1uisA1 MET 12 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 1uisA1 VAL 13 H 0.08 0.71 0.46 -0.55 8.24 8.94 1uisA1 VAL 13 HA 0.16 0.32 1.26 -0.75 4.13 5.12 1uisA1 VAL 13 HB 0.34 -0.13 -0.06 -0.04 2.12 2.23 1uisA1 VAL 13 HG13 0.34 -0.00 -0.21 -0.04 0.97 1.05 1uisA1 VAL 13 HG23 0.31 0.03 -0.32 -0.04 0.95 0.93 1uisA1 VAL 14 H 0.19 0.59 0.34 -0.55 8.24 8.81 1uisA1 VAL 14 HA 0.16 0.27 1.14 -0.75 4.13 4.94 1uisA1 VAL 14 HB 0.20 -0.00 0.26 -0.04 2.12 2.54 1uisA1 VAL 14 HG13 0.11 -0.01 -0.05 -0.04 0.97 0.98 1uisA1 VAL 14 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.91 1uisA1 MET 15 H 0.16 0.72 0.38 -0.55 8.47 9.18 1uisA1 MET 15 HA -0.07 0.35 1.13 -0.75 4.52 5.18 1uisA1 MET 15 HB2 -0.13 0.02 -0.13 -0.04 2.15 1.86 1uisA1 MET 15 HB3 0.16 -0.10 0.04 -0.04 2.03 2.09 1uisA1 MET 15 HG2 -0.06 -0.01 -0.35 -0.04 2.63 2.17 1uisA1 MET 15 HG3 -0.15 0.07 -0.09 -0.04 2.56 2.35 1uisA1 MET 15 HE3 -0.83 0.03 -0.27 -0.04 2.10 0.98 1uisA1 GLU 16 H -0.19 0.68 0.47 -0.55 8.60 9.02 1uisA1 GLU 16 HA -0.38 0.22 0.89 -0.75 4.29 4.26 1uisA1 GLU 16 HB2 -0.14 0.02 0.18 -0.04 2.09 2.11 1uisA1 GLU 16 HB3 -0.07 0.02 0.13 -0.04 1.99 2.03 1uisA1 GLU 16 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.24 1uisA1 GLU 16 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.23 1uisA1 GLY 17 H -0.53 0.52 0.39 -0.55 8.43 8.26 1uisA1 GLY 17 HA2 -0.19 -0.01 0.42 -0.51 4.01 3.71 1uisA1 GLY 17 HA3 -0.26 0.36 0.86 -0.51 4.01 4.46 1uisA1 SER 18 H -0.03 0.48 0.34 -0.55 8.46 8.70 1uisA1 SER 18 HA 0.34 0.38 0.68 -0.75 4.49 5.14 1uisA1 SER 18 HB2 0.12 -0.10 -0.44 -0.04 3.95 3.49 1uisA1 SER 18 HB3 0.03 0.07 -0.40 -0.04 3.93 3.59 1uisA1 VAL 19 H 0.25 0.58 0.17 -0.55 8.24 8.69 1uisA1 VAL 19 HA 0.04 0.10 0.93 -0.75 4.13 4.44 1uisA1 VAL 19 HB -0.71 0.08 0.03 -0.04 2.12 1.48 1uisA1 VAL 19 HG13 -0.66 -0.01 -0.19 -0.04 0.97 0.07 1uisA1 VAL 19 HG23 -0.55 -0.00 -0.28 -0.04 0.95 0.09 1uisA1 ASN 20 H 0.12 0.64 0.17 -0.55 8.53 8.91 1uisA1 ASN 20 HA 0.10 -0.05 0.39 -0.75 4.76 4.45 1uisA1 ASN 20 HB2 0.07 0.15 -0.33 -0.04 2.88 2.73 1uisA1 ASN 20 HB3 0.09 0.06 0.24 -0.04 2.79 3.15 1uisA1 ASN 20 HD21 0.14 0.42 0.03 -0.04 7.03 7.57 1uisA1 ASN 20 HD22 0.08 0.05 -0.01 -0.04 7.74 7.82 1uisA1 GLY 21 H 0.09 0.08 -0.33 -0.55 8.43 7.73 1uisA1 GLY 21 HA2 0.07 -0.01 0.23 -0.51 4.01 3.79 1uisA1 GLY 21 HA3 0.08 0.14 0.48 -0.51 4.01 4.21 1uisA1 TYR 22 H 0.25 0.51 -0.42 -0.55 8.29 8.08 1uisA1 TYR 22 HA 0.11 0.11 0.75 -0.75 4.56 4.77 1uisA1 TYR 22 HB2 0.13 0.04 0.07 -0.04 3.06 3.27 1uisA1 TYR 22 HB3 0.23 -0.07 0.18 -0.04 2.98 3.28 1uisA1 TYR 22 HD2 0.20 -0.09 -0.10 -0.04 7.15 7.13 1uisA1 TYR 22 HE2 0.08 0.01 0.04 -0.04 6.85 6.93 1uisA1 GLN 23 H -0.22 0.15 0.21 -0.55 8.47 8.07 1uisA1 GLN 23 HA 0.05 0.23 0.69 -0.75 4.36 4.58 1uisA1 GLN 23 HB2 -0.13 -0.04 0.11 -0.04 2.15 2.05 1uisA1 GLN 23 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 1uisA1 GLN 23 HG2 -0.06 0.05 0.10 -0.04 2.40 2.45 1uisA1 GLN 23 HG3 -0.05 -0.02 0.05 -0.04 2.39 2.32 1uisA1 GLN 23 HE21 -0.02 -0.04 -0.10 -0.04 6.97 6.76 1uisA1 GLN 23 HE22 -0.01 0.06 -0.05 -0.04 7.69 7.64 1uisA1 PHE 24 H -0.12 0.53 0.41 -0.55 8.34 8.60 1uisA1 PHE 24 HA 0.06 0.13 0.43 -0.75 4.62 4.49 1uisA1 PHE 24 HB2 0.20 0.07 0.16 -0.04 3.15 3.54 1uisA1 PHE 24 HB3 0.32 0.08 -0.28 -0.04 3.06 3.13 1uisA1 PHE 24 HD2 0.26 0.09 -0.25 -0.04 7.28 7.34 1uisA1 PHE 24 HE2 0.15 -0.05 -0.37 -0.04 7.38 7.07 1uisA1 PHE 24 HZ 0.20 -0.02 -0.32 -0.04 7.32 7.14 1uisA1 LYS 25 H 0.32 0.52 0.37 -0.55 8.42 9.08 1uisA1 LYS 25 HA -0.05 0.30 0.97 -0.75 4.32 4.79 1uisA1 LYS 25 HB2 -0.00 0.02 -0.10 -0.04 1.87 1.76 1uisA1 LYS 25 HB3 0.08 -0.12 0.07 -0.04 1.79 1.78 1uisA1 LYS 25 HG2 0.09 0.00 -0.07 -0.04 1.46 1.44 1uisA1 LYS 25 HG3 0.03 0.11 0.14 -0.04 1.46 1.69 1uisA1 LYS 25 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1uisA1 LYS 25 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 1uisA1 LYS 25 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 1uisA1 LYS 25 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1uisA1 CYS 26 H 0.19 0.82 0.50 -0.55 8.50 9.45 1uisA1 CYS 26 HA 0.26 0.15 1.28 -0.75 4.58 5.51 1uisA1 CYS 26 HB2 0.54 -0.06 0.01 -0.04 2.97 3.42 1uisA1 CYS 26 HB3 0.46 0.06 0.04 -0.04 2.97 3.49 1uisA1 THR 27 H 0.20 0.62 0.51 -0.55 8.28 9.05 1uisA1 THR 27 HA 0.18 0.40 1.13 -0.75 4.39 5.35 1uisA1 THR 27 HB 0.10 0.05 0.19 -0.04 4.32 4.62 1uisA1 THR 27 HG23 0.10 -0.02 -0.06 -0.04 1.22 1.19 1uisA1 GLY 28 H 0.14 0.57 0.49 -0.55 8.43 9.08 1uisA1 GLY 28 HA2 0.05 0.31 1.05 -0.51 4.01 4.90 1uisA1 GLY 28 HA3 0.08 -0.03 0.34 -0.51 4.01 3.89 1uisA1 GLU 29 H 0.02 0.57 0.44 -0.55 8.60 9.09 1uisA1 GLU 29 HA 0.01 0.38 1.08 -0.75 4.29 5.01 1uisA1 GLU 29 HB2 0.04 -0.06 0.16 -0.04 2.09 2.19 1uisA1 GLU 29 HB3 0.02 0.03 0.16 -0.04 1.99 2.16 1uisA1 GLU 29 HG2 0.02 0.11 0.26 -0.04 2.34 2.69 1uisA1 GLU 29 HG3 0.04 -0.08 -0.27 -0.04 2.34 1.99 1uisA1 GLY 30 H -0.02 0.59 0.48 -0.55 8.43 8.93 1uisA1 GLY 30 HA2 -0.02 0.07 0.91 -0.51 4.01 4.47 1uisA1 GLY 30 HA3 -0.05 0.11 0.58 -0.51 4.01 4.15 1uisA1 ASP 31 H -0.06 0.55 0.49 -0.55 8.40 8.84 1uisA1 ASP 31 HA 0.02 0.30 1.08 -0.75 4.63 5.28 1uisA1 ASP 31 HB2 0.02 -0.04 0.03 -0.04 2.71 2.67 1uisA1 ASP 31 HB3 0.04 0.03 0.16 -0.04 2.70 2.89 1uisA1 GLY 32 H 0.15 0.50 0.44 -0.55 8.43 8.97 1uisA1 GLY 32 HA2 0.05 -0.01 0.47 -0.51 4.01 4.00 1uisA1 GLY 32 HA3 -0.08 0.15 0.55 -0.51 4.01 4.11 1uisA1 ASN 33 H 0.21 0.47 0.19 -0.55 8.53 8.85 1uisA1 ASN 33 HA 0.16 0.50 1.05 -0.75 4.76 5.71 1uisA1 ASN 33 HB2 0.11 -0.09 0.24 -0.04 2.88 3.10 1uisA1 ASN 33 HB3 0.12 -0.00 0.19 -0.04 2.79 3.06 1uisA1 ASN 33 HD21 0.07 -0.10 -0.06 -0.04 7.03 6.90 1uisA1 ASN 33 HD22 0.10 0.46 0.08 -0.04 7.74 8.34 1uisA1 PRO 34 HA -0.19 -0.02 0.34 -0.51 4.44 4.07 1uisA1 PRO 34 HB2 -0.65 0.06 -0.06 -0.04 2.28 1.59 1uisA1 PRO 34 HB3 -0.60 0.15 -0.05 -0.04 2.02 1.48 1uisA1 PRO 34 HG2 -0.35 0.10 -0.14 -0.04 2.03 1.59 1uisA1 PRO 34 HG3 -1.14 -0.05 -0.18 -0.04 2.03 0.63 1uisA1 PRO 34 HD2 0.04 0.33 -0.01 -0.04 3.68 3.99 1uisA1 PRO 34 HD3 0.13 0.19 -0.16 -0.04 3.65 3.78 1uisA1 TYR 35 H 0.11 0.18 -0.20 -0.55 8.29 7.83 1uisA1 TYR 35 HA 0.03 0.18 0.60 -0.75 4.56 4.63 1uisA1 TYR 35 HB2 -0.01 -0.01 0.05 -0.04 3.06 3.05 1uisA1 TYR 35 HB3 -0.00 0.00 0.14 -0.04 2.98 3.07 1uisA1 TYR 35 HD2 -0.03 -0.02 0.00 -0.04 7.15 7.06 1uisA1 TYR 35 HE2 -0.06 0.08 -0.20 -0.04 6.85 6.62 1uisA1 MET 36 H 0.12 0.35 -0.25 -0.55 8.47 8.14 1uisA1 MET 36 HA 0.10 0.14 0.73 -0.75 4.52 4.73 1uisA1 MET 36 HB2 0.08 0.05 0.13 -0.04 2.15 2.38 1uisA1 MET 36 HB3 0.05 -0.03 0.10 -0.04 2.03 2.11 1uisA1 MET 36 HG2 0.10 -0.03 -0.01 -0.04 2.63 2.65 1uisA1 MET 36 HG3 0.06 -0.03 0.03 -0.04 2.56 2.58 1uisA1 MET 36 HE3 0.05 -0.01 0.04 -0.04 2.10 2.14 1uisA1 GLY 37 H 0.09 0.22 -0.34 -0.55 8.43 7.85 1uisA1 GLY 37 HA2 0.10 0.11 -0.21 -0.51 4.01 3.50 1uisA1 GLY 37 HA3 0.11 0.09 0.48 -0.51 4.01 4.18 1uisA1 THR 38 H 0.12 0.18 -0.08 -0.55 8.28 7.96 1uisA1 THR 38 HA -0.06 0.45 1.19 -0.75 4.39 5.22 1uisA1 THR 38 HB 0.04 -0.02 0.04 -0.04 4.32 4.35 1uisA1 THR 38 HG23 -0.17 0.05 -0.17 -0.04 1.22 0.89 1uisA1 GLN 39 H -0.36 0.47 0.38 -0.55 8.47 8.41 1uisA1 GLN 39 HA -0.16 0.11 0.81 -0.75 4.36 4.37 1uisA1 GLN 39 HB2 -0.55 0.03 -0.06 -0.04 2.15 1.53 1uisA1 GLN 39 HB3 -0.70 0.06 -0.25 -0.04 2.02 1.10 1uisA1 GLN 39 HG2 -0.19 0.11 -0.15 -0.04 2.40 2.14 1uisA1 GLN 39 HG3 -0.22 -0.11 -0.25 -0.04 2.39 1.77 1uisA1 GLN 39 HE21 0.06 0.17 -0.21 -0.04 6.97 6.94 1uisA1 GLN 39 HE22 -0.00 0.05 -0.25 -0.04 7.69 7.44 1uisA1 THR 40 H -0.11 0.73 0.46 -0.55 8.28 8.81 1uisA1 THR 40 HA 0.02 0.29 1.13 -0.75 4.39 5.07 1uisA1 THR 40 HB 0.04 -0.06 0.12 -0.04 4.32 4.38 1uisA1 THR 40 HG23 0.04 0.01 -0.04 -0.04 1.22 1.19 1uisA1 MET 41 H -0.03 0.69 0.40 -0.55 8.47 8.98 1uisA1 MET 41 HA -0.04 0.19 1.05 -0.75 4.52 4.97 1uisA1 MET 41 HB2 -0.03 0.04 -0.29 -0.04 2.15 1.82 1uisA1 MET 41 HB3 -0.04 -0.07 -0.07 -0.04 2.03 1.81 1uisA1 MET 41 HG2 -0.07 0.04 -0.37 -0.04 2.63 2.19 1uisA1 MET 41 HG3 0.00 -0.02 -0.40 -0.04 2.56 2.10 1uisA1 MET 41 HE3 0.20 0.07 -0.26 -0.04 2.10 2.07 1uisA1 ARG 42 H -0.04 0.77 0.42 -0.55 8.46 9.05 1uisA1 ARG 42 HA -0.29 0.13 0.98 -0.75 4.34 4.41 1uisA1 ARG 42 HB2 0.04 0.03 0.30 -0.04 1.90 2.23 1uisA1 ARG 42 HB3 0.08 -0.01 0.07 -0.04 1.80 1.91 1uisA1 ARG 42 HG2 0.05 -0.02 -0.01 -0.04 1.67 1.64 1uisA1 ARG 42 HG3 -0.01 -0.06 -0.07 -0.04 1.67 1.49 1uisA1 ARG 42 HD2 0.12 -0.01 0.02 -0.04 3.22 3.31 1uisA1 ARG 42 HD3 0.09 -0.02 -0.02 -0.04 3.22 3.22 1uisA1 ILE 43 H -0.53 0.87 0.47 -0.55 8.25 8.51 1uisA1 ILE 43 HA -0.10 0.29 1.30 -0.75 4.18 4.92 1uisA1 ILE 43 HB -0.38 -0.07 0.04 -0.04 1.89 1.45 1uisA1 ILE 43 HG12 -0.40 0.02 -0.26 -0.04 1.49 0.82 1uisA1 ILE 43 HG13 -0.28 -0.09 -0.55 -0.04 1.21 0.25 1uisA1 ILE 43 HG23 -0.19 0.01 -0.20 -0.04 0.93 0.51 1uisA1 ILE 43 HD13 -0.76 -0.01 -0.20 -0.04 0.88 -0.14 1uisA1 LYS 44 H 0.07 0.79 0.49 -0.55 8.42 9.21 1uisA1 LYS 44 HA 0.14 0.33 1.15 -0.75 4.32 5.19 1uisA1 LYS 44 HB2 0.14 -0.06 0.13 -0.04 1.87 2.04 1uisA1 LYS 44 HB3 0.15 0.06 0.03 -0.04 1.79 1.99 1uisA1 LYS 44 HG2 0.53 0.03 -0.07 -0.04 1.46 1.91 1uisA1 LYS 44 HG3 0.26 -0.04 -0.24 -0.04 1.46 1.39 1uisA1 LYS 44 HD2 0.12 -0.01 -0.04 -0.04 1.69 1.71 1uisA1 LYS 44 HD3 0.10 0.02 -0.03 -0.04 1.68 1.72 1uisA1 LYS 44 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 1uisA1 LYS 44 HE3 0.19 -0.00 -0.07 -0.04 2.99 3.06 1uisA1 VAL 45 H 0.12 0.65 0.32 -0.55 8.24 8.79 1uisA1 VAL 45 HA 0.24 0.12 0.90 -0.75 4.13 4.63 1uisA1 VAL 45 HB 0.10 -0.01 0.33 -0.04 2.12 2.51 1uisA1 VAL 45 HG13 0.17 -0.05 -0.09 -0.04 0.97 0.96 1uisA1 VAL 45 HG23 0.17 0.01 0.03 -0.04 0.95 1.12 1uisA1 VAL 46 H 0.17 0.36 0.33 -0.55 8.24 8.55 1uisA1 VAL 46 HA 0.09 0.15 0.71 -0.75 4.13 4.32 1uisA1 VAL 46 HB 0.07 -0.02 0.08 -0.04 2.12 2.21 1uisA1 VAL 46 HG13 0.09 0.01 -0.06 -0.04 0.97 0.97 1uisA1 VAL 46 HG23 0.11 0.01 -0.17 -0.04 0.95 0.86 1uisA1 GLU 47 H 0.16 0.41 0.16 -0.55 8.60 8.79 1uisA1 GLU 47 HA 0.08 0.16 0.80 -0.75 4.29 4.58 1uisA1 GLU 47 HB2 0.09 -0.08 0.04 -0.04 2.09 2.10 1uisA1 GLU 47 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 1uisA1 GLU 47 HG2 0.04 0.10 0.01 -0.04 2.34 2.45 1uisA1 GLU 47 HG3 0.06 -0.07 -0.49 -0.04 2.34 1.80 1uisA1 GLY 48 H 0.09 0.20 0.12 -0.55 8.43 8.29 1uisA1 GLY 48 HA2 0.13 0.04 0.35 -0.51 4.01 4.01 1uisA1 GLY 48 HA3 0.25 0.22 0.69 -0.51 4.01 4.66 1uisA1 GLY 49 H 0.13 0.01 -0.39 -0.55 8.43 7.63 1uisA1 GLY 49 HA2 0.05 -0.05 0.34 -0.51 4.01 3.84 1uisA1 GLY 49 HA3 0.07 0.06 0.26 -0.51 4.01 3.88 1uisA1 PRO 50 HA -0.03 -0.01 0.44 -0.51 4.44 4.33 1uisA1 PRO 50 HB2 -0.07 0.09 0.03 -0.04 2.28 2.28 1uisA1 PRO 50 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 1uisA1 PRO 50 HG2 -0.04 0.04 0.12 -0.04 2.03 2.12 1uisA1 PRO 50 HG3 -0.02 -0.04 0.09 -0.04 2.03 2.01 1uisA1 PRO 50 HD2 0.03 0.11 0.36 -0.04 3.68 4.14 1uisA1 PRO 50 HD3 0.01 0.02 0.17 -0.04 3.65 3.81 1uisA1 LEU 51 H -0.16 0.07 0.12 -0.55 8.37 7.86 1uisA1 LEU 51 HA -0.33 0.23 0.41 -0.75 4.35 3.90 1uisA1 LEU 51 HB2 -0.65 0.03 0.08 -0.04 1.64 1.07 1uisA1 LEU 51 HB3 -1.56 -0.04 -0.01 -0.04 1.64 -0.01 1uisA1 LEU 51 HG -0.15 -0.05 0.02 -0.04 1.64 1.42 1uisA1 LEU 51 HD13 -0.42 -0.02 -0.10 -0.04 0.93 0.36 1uisA1 LEU 51 HD23 -0.05 0.05 -0.17 -0.04 0.89 0.68 1uisA1 PRO 52 HA -0.21 0.15 0.56 -0.51 4.44 4.43 1uisA1 PRO 52 HB2 -0.16 0.00 0.19 -0.04 2.28 2.27 1uisA1 PRO 52 HB3 -0.30 0.04 0.12 -0.04 2.02 1.85 1uisA1 PRO 52 HG2 -0.18 -0.03 -0.05 -0.04 2.03 1.74 1uisA1 PRO 52 HG3 -0.92 0.02 0.07 -0.04 2.03 1.15 1uisA1 PRO 52 HD2 -0.66 0.02 0.16 -0.04 3.68 3.16 1uisA1 PRO 52 HD3 -1.01 0.28 0.20 -0.04 3.65 3.09 1uisA1 PHE 53 H -0.70 0.15 -0.65 -0.55 8.34 6.58 1uisA1 PHE 53 HA -0.17 0.28 0.70 -0.75 4.62 4.67 1uisA1 PHE 53 HB2 -0.32 -0.12 -0.15 -0.04 3.15 2.52 1uisA1 PHE 53 HB3 -0.23 0.07 -0.27 -0.04 3.06 2.59 1uisA1 PHE 53 HD2 -0.26 0.11 -0.39 -0.04 7.28 6.70 1uisA1 PHE 53 HE2 -0.28 0.04 -0.19 -0.04 7.38 6.90 1uisA1 PHE 53 HZ -1.50 0.02 -0.21 -0.04 7.32 5.58 1uisA1 ALA 54 H -0.01 0.37 0.15 -0.55 8.40 8.36 1uisA1 ALA 54 HA -0.05 0.11 0.45 -0.75 4.34 4.10 1uisA1 ALA 54 HB3 -0.07 -0.03 0.11 -0.04 1.41 1.38 1uisA1 PHE 55 H 0.08 0.24 0.16 -0.55 8.34 8.27 1uisA1 PHE 55 HA -0.02 0.13 0.28 -0.75 4.62 4.26 1uisA1 PHE 55 HB2 -0.10 0.14 0.11 -0.04 3.15 3.26 1uisA1 PHE 55 HB3 -0.04 -0.05 -0.00 -0.04 3.06 2.93 1uisA1 PHE 55 HD2 -0.01 0.02 -0.19 -0.04 7.28 7.06 1uisA1 PHE 55 HE2 0.00 0.02 -0.19 -0.04 7.38 7.17 1uisA1 PHE 55 HZ -0.51 0.02 -0.20 -0.04 7.32 6.59 1uisA1 ASP 56 H 0.10 0.06 -0.41 -0.55 8.40 7.61 1uisA1 ASP 56 HA 0.29 0.06 0.25 -0.75 4.63 4.47 1uisA1 ASP 56 HB2 -0.10 -0.02 -0.08 -0.04 2.71 2.47 1uisA1 ASP 56 HB3 -0.28 0.06 -0.17 -0.04 2.70 2.26 1uisA1 ILE 57 H -0.02 0.43 -0.47 -0.55 8.25 7.64 1uisA1 ILE 57 HA 0.32 0.06 0.26 -0.75 4.18 4.07 1uisA1 ILE 57 HB -0.42 -0.01 -0.06 -0.04 1.89 1.37 1uisA1 ILE 57 HG12 -0.17 0.36 -0.11 -0.04 1.49 1.52 1uisA1 ILE 57 HG13 -0.51 0.05 -0.47 -0.04 1.21 0.24 1uisA1 ILE 57 HG23 -0.28 -0.02 -0.10 -0.04 0.93 0.49 1uisA1 ILE 57 HD13 -0.96 -0.03 -0.19 -0.04 0.88 -0.34 1uisA1 LEU 58 H -0.15 0.63 -0.44 -0.55 8.37 7.86 1uisA1 LEU 58 HA -0.25 0.16 0.56 -0.75 4.35 4.07 1uisA1 LEU 58 HB2 -0.53 0.09 -0.12 -0.04 1.64 1.04 1uisA1 LEU 58 HB3 -0.10 -0.03 -0.12 -0.04 1.64 1.35 1uisA1 LEU 58 HG -0.15 -0.00 -0.16 -0.04 1.64 1.28 1uisA1 LEU 58 HD13 -0.25 0.00 -0.17 -0.04 0.93 0.46 1uisA1 LEU 58 HD23 0.06 0.00 -0.30 -0.04 0.89 0.60 1uisA1 ALA 59 H 0.13 0.25 -0.27 -0.55 8.40 7.97 1uisA1 ALA 59 HA 0.38 0.03 0.16 -0.75 4.34 4.16 1uisA1 ALA 59 HB3 0.37 0.01 -0.04 -0.04 1.41 1.71 1uisA1 THR 60 H -0.07 0.17 -0.38 -0.55 8.28 7.45 1uisA1 THR 60 HA -0.09 0.13 0.32 -0.75 4.39 3.99 1uisA1 THR 60 HB -0.38 0.03 -0.03 -0.04 4.32 3.90 1uisA1 THR 60 HG23 -0.55 -0.01 -0.16 -0.04 1.22 0.47 1uisA1 SER 61 H 0.07 0.48 -0.75 -0.55 8.46 7.71 1uisA1 SER 61 HA 0.33 0.21 0.76 -0.75 4.49 5.04 1uisA1 SER 61 HB2 -0.02 0.14 -0.12 -0.04 3.95 3.90 1uisA1 SER 61 HB3 0.12 -0.05 -0.11 -0.04 3.93 3.85 1uisA1 PHE 62 H 0.26 0.28 -0.22 -0.55 8.34 8.11 1uisA1 PHE 62 HA 0.20 0.11 0.27 -0.75 4.62 4.45 1uisA1 PHE 62 HB2 0.13 0.10 -0.06 -0.04 3.15 3.28 1uisA1 PHE 62 HB3 0.16 -0.03 -0.13 -0.04 3.06 3.02 1uisA1 PHE 62 HD2 0.14 0.03 -0.24 -0.04 7.28 7.17 1uisA1 PHE 62 HE2 -0.10 -0.06 -0.32 -0.04 7.38 6.86 1uisA1 PHE 62 HZ 0.16 -0.02 -0.21 -0.04 7.32 7.22 1uisA1 SER 66 HA -0.14 -0.04 0.24 -0.75 4.49 3.79 1uisA1 SER 66 HB2 0.22 0.15 -1.07 -0.04 3.95 3.21 1uisA1 SER 66 HB3 0.10 -0.00 -0.36 -0.04 3.93 3.62 1uisA1 LYS 67 H -0.04 0.16 -0.08 -0.55 8.42 7.90 1uisA1 LYS 67 HA -0.34 0.13 0.10 -0.75 4.32 3.45 1uisA1 LYS 67 HB2 -1.05 -0.02 -0.18 -0.04 1.87 0.58 1uisA1 LYS 67 HB3 -2.38 -0.02 -0.08 -0.04 1.79 -0.72 1uisA1 LYS 67 HG2 -0.03 0.02 -0.09 -0.04 1.46 1.32 1uisA1 LYS 67 HG3 -0.49 -0.01 -0.15 -0.04 1.46 0.78 1uisA1 LYS 67 HD2 -0.37 0.06 -0.25 -0.04 1.69 1.09 1uisA1 LYS 67 HD3 -0.58 0.02 -0.18 -0.04 1.68 0.90 1uisA1 LYS 67 HE2 -0.93 -0.03 -0.16 -0.04 2.99 1.82 1uisA1 LYS 67 HE3 -0.63 0.00 -0.17 -0.04 2.99 2.16 1uisA1 THR 68 H 0.25 0.09 -0.49 -0.55 8.28 7.58 1uisA1 THR 68 HA 0.08 -0.00 0.29 -0.75 4.39 4.00 1uisA1 THR 68 HB -0.07 0.03 -0.16 -0.04 4.32 4.08 1uisA1 THR 68 HG23 -0.26 -0.00 -0.13 -0.04 1.22 0.79 1uisA1 PHE 69 H 0.33 0.36 -0.47 -0.55 8.34 8.00 1uisA1 PHE 69 HA -0.03 0.13 0.68 -0.75 4.62 4.64 1uisA1 PHE 69 HB2 0.01 0.12 -0.09 -0.04 3.15 3.15 1uisA1 PHE 69 HB3 -0.01 -0.03 -0.22 -0.04 3.06 2.76 1uisA1 PHE 69 HD2 0.07 0.04 -0.32 -0.04 7.28 7.02 1uisA1 PHE 69 HE2 0.10 0.00 -0.26 -0.04 7.38 7.19 1uisA1 PHE 69 HZ 0.02 0.01 -0.39 -0.04 7.32 6.92 1uisA1 ILE 70 H 0.01 0.41 -0.24 -0.55 8.25 7.88 1uisA1 ILE 70 HA -0.03 0.24 0.89 -0.75 4.18 4.52 1uisA1 ILE 70 HB 0.13 -0.03 -0.04 -0.04 1.89 1.90 1uisA1 ILE 70 HG12 -0.13 0.02 -0.26 -0.04 1.49 1.08 1uisA1 ILE 70 HG13 -0.07 -0.02 -0.61 -0.04 1.21 0.47 1uisA1 ILE 70 HG23 -0.34 -0.01 -0.34 -0.04 0.93 0.20 1uisA1 ILE 70 HD13 -0.18 -0.03 -0.17 -0.04 0.88 0.46 1uisA1 LYS 71 H -0.03 0.57 0.27 -0.55 8.42 8.68 1uisA1 LYS 71 HA 0.08 0.13 0.54 -0.75 4.32 4.31 1uisA1 LYS 71 HB2 0.08 -0.04 -0.44 -0.04 1.87 1.43 1uisA1 LYS 71 HB3 0.01 -0.05 0.13 -0.04 1.79 1.84 1uisA1 LYS 71 HG2 0.03 -0.08 -0.34 -0.04 1.46 1.03 1uisA1 LYS 71 HG3 0.09 0.22 0.07 -0.04 1.46 1.80 1uisA1 LYS 71 HD2 0.10 0.06 0.02 -0.04 1.69 1.82 1uisA1 LYS 71 HD3 0.06 -0.08 -0.05 -0.04 1.68 1.58 1uisA1 LYS 71 HE2 0.05 -0.06 -0.07 -0.04 2.99 2.88 1uisA1 LYS 71 HE3 0.07 0.05 0.01 -0.04 2.99 3.08 1uisA1 HIS 72 H 0.19 0.22 0.28 -0.55 8.41 8.56 1uisA1 HIS 72 HA -0.04 0.15 1.04 -0.75 4.63 5.03 1uisA1 HIS 72 HB2 0.00 -0.06 0.18 -0.04 3.26 3.34 1uisA1 HIS 72 HB3 -0.04 0.16 0.04 -0.04 3.20 3.31 1uisA1 HIS 72 HD2 -0.15 0.10 -0.16 -0.04 6.97 6.72 1uisA1 HIS 72 HE1 0.03 0.00 -0.06 -0.04 7.75 7.68 1uisA1 THR 73 H -0.01 0.31 0.19 -0.55 8.28 8.22 1uisA1 THR 73 HA 0.07 0.19 0.86 -0.75 4.39 4.75 1uisA1 THR 73 HB 0.04 -0.00 0.03 -0.04 4.32 4.34 1uisA1 THR 73 HG23 0.05 -0.09 0.13 -0.04 1.22 1.27 1uisA1 LYS 74 H 0.08 0.07 0.15 -0.55 8.42 8.16 1uisA1 LYS 74 HA 0.13 0.02 0.33 -0.75 4.32 4.04 1uisA1 LYS 74 HB2 0.24 0.19 0.03 -0.04 1.87 2.29 1uisA1 LYS 74 HB3 0.41 -0.06 0.16 -0.04 1.79 2.25 1uisA1 LYS 74 HG2 0.11 -0.03 -0.33 -0.04 1.46 1.16 1uisA1 LYS 74 HG3 0.35 -0.03 -0.05 -0.04 1.46 1.69 1uisA1 LYS 74 HD2 0.16 0.02 0.04 -0.04 1.69 1.86 1uisA1 LYS 74 HD3 0.11 -0.03 0.08 -0.04 1.68 1.79 1uisA1 LYS 74 HE2 0.14 0.03 -0.01 -0.04 2.99 3.11 1uisA1 LYS 74 HE3 0.08 0.01 0.01 -0.04 2.99 3.05 1uisA1 GLY 75 H 0.34 0.11 0.07 -0.55 8.43 8.41 1uisA1 GLY 75 HA2 0.10 0.19 0.73 -0.51 4.01 4.52 1uisA1 GLY 75 HA3 0.14 -0.03 0.36 -0.51 4.01 3.98 1uisA1 ILE 76 H 0.05 0.42 -0.36 -0.55 8.25 7.81 1uisA1 ILE 76 HA -0.04 0.18 0.96 -0.75 4.18 4.52 1uisA1 ILE 76 HB -0.08 0.04 0.05 -0.04 1.89 1.86 1uisA1 ILE 76 HG12 -0.58 0.05 -0.19 -0.04 1.49 0.74 1uisA1 ILE 76 HG13 -0.24 -0.12 -0.32 -0.04 1.21 0.48 1uisA1 ILE 76 HG23 -0.50 0.02 -0.14 -0.04 0.93 0.27 1uisA1 ILE 76 HD13 -0.72 -0.00 -0.24 -0.04 0.88 -0.12 1uisA1 PRO 77 HA -0.05 -0.00 0.37 -0.51 4.44 4.24 1uisA1 PRO 77 HB2 0.01 0.07 -0.23 -0.04 2.28 2.09 1uisA1 PRO 77 HB3 0.01 0.02 -0.08 -0.04 2.02 1.93 1uisA1 PRO 77 HG2 0.03 0.09 -0.24 -0.04 2.03 1.87 1uisA1 PRO 77 HG3 0.02 0.01 -0.11 -0.04 2.03 1.91 1uisA1 PRO 77 HD2 -0.02 -0.02 0.16 -0.04 3.68 3.76 1uisA1 PRO 77 HD3 0.03 0.29 -0.03 -0.04 3.65 3.90 1uisA1 ASP 78 H -0.17 0.12 0.12 -0.55 8.40 7.93 1uisA1 ASP 78 HA -0.51 0.15 0.65 -0.75 4.63 4.17 1uisA1 ASP 78 HB2 -0.50 0.13 0.14 -0.04 2.71 2.45 1uisA1 ASP 78 HB3 -0.23 -0.08 0.22 -0.04 2.70 2.57 1uisA1 PHE 79 H -0.14 0.30 0.10 -0.55 8.34 8.05 1uisA1 PHE 79 HA -0.41 0.14 0.25 -0.75 4.62 3.85 1uisA1 PHE 79 HB2 -0.41 0.10 0.05 -0.04 3.15 2.84 1uisA1 PHE 79 HB3 -1.31 -0.05 0.01 -0.04 3.06 1.67 1uisA1 PHE 79 HD2 -0.93 0.02 -0.22 -0.04 7.28 6.11 1uisA1 PHE 79 HE2 -0.02 0.01 -0.27 -0.04 7.38 7.06 1uisA1 PHE 79 HZ -0.01 -0.10 -0.00 -0.04 7.32 7.17 1uisA1 PHE 80 H -0.37 0.09 -0.25 -0.55 8.34 7.26 1uisA1 PHE 80 HA -0.57 0.14 0.43 -0.75 4.62 3.87 1uisA1 PHE 80 HB2 -0.17 0.10 -0.14 -0.04 3.15 2.89 1uisA1 PHE 80 HB3 -0.49 -0.04 -0.25 -0.04 3.06 2.24 1uisA1 PHE 80 HD2 -1.10 0.04 -0.14 -0.04 7.28 6.03 1uisA1 PHE 80 HE2 -0.33 0.03 -0.13 -0.04 7.38 6.91 1uisA1 PHE 80 HZ -1.55 0.01 -0.14 -0.04 7.32 5.60 1uisA1 LYS 81 H -0.02 0.11 -0.11 -0.55 8.42 7.84 1uisA1 LYS 81 HA 0.29 0.06 0.40 -0.75 4.32 4.31 1uisA1 LYS 81 HB2 -0.08 -0.00 0.11 -0.04 1.87 1.85 1uisA1 LYS 81 HB3 0.01 0.02 0.03 -0.04 1.79 1.80 1uisA1 LYS 81 HG2 -0.10 -0.01 0.03 -0.04 1.46 1.33 1uisA1 LYS 81 HG3 -0.08 -0.01 0.07 -0.04 1.46 1.40 1uisA1 LYS 81 HD2 -0.19 -0.02 0.04 -0.04 1.69 1.47 1uisA1 LYS 81 HD3 -0.33 -0.01 0.00 -0.04 1.68 1.30 1uisA1 LYS 81 HE2 -1.22 -0.08 -0.19 -0.04 2.99 1.47 1uisA1 LYS 81 HE3 -0.60 -0.01 -0.04 -0.04 2.99 2.29 1uisA1 GLN 82 H -0.17 0.40 -0.27 -0.55 8.47 7.88 1uisA1 GLN 82 HA -0.04 0.04 0.39 -0.75 4.36 4.01 1uisA1 GLN 82 HB2 -0.35 0.12 -0.03 -0.04 2.15 1.86 1uisA1 GLN 82 HB3 -0.10 -0.02 0.06 -0.04 2.02 1.92 1uisA1 GLN 82 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.33 1uisA1 GLN 82 HG3 -0.11 0.10 0.11 -0.04 2.39 2.44 1uisA1 GLN 82 HE21 0.04 0.24 -0.11 -0.04 6.97 7.09 1uisA1 GLN 82 HE22 -0.10 0.03 -0.42 -0.04 7.69 7.16 1uisA1 SER 83 H -0.33 0.21 -0.64 -0.55 8.46 7.15 1uisA1 SER 83 HA -0.42 0.04 0.38 -0.75 4.49 3.74 1uisA1 SER 83 HB2 -0.36 0.04 0.08 -0.04 3.95 3.67 1uisA1 SER 83 HB3 -0.61 0.13 0.10 -0.04 3.93 3.51 1uisA1 PHE 84 H 0.04 0.33 -0.29 -0.55 8.34 7.86 1uisA1 PHE 84 HA 0.03 -0.14 0.39 -0.75 4.62 4.14 1uisA1 PHE 84 HB2 0.01 0.10 0.02 -0.04 3.15 3.25 1uisA1 PHE 84 HB3 0.03 -0.02 0.02 -0.04 3.06 3.04 1uisA1 PHE 84 HD2 0.04 0.12 -0.03 -0.04 7.28 7.37 1uisA1 PHE 84 HE2 0.15 -0.05 -0.32 -0.04 7.38 7.12 1uisA1 PHE 84 HZ 0.31 -0.06 -0.20 -0.04 7.32 7.34 1uisA1 PRO 85 HA 0.29 0.01 0.35 -0.51 4.44 4.59 1uisA1 PRO 85 HB2 0.08 0.04 0.07 -0.04 2.28 2.43 1uisA1 PRO 85 HB3 0.09 0.00 0.14 -0.04 2.02 2.21 1uisA1 PRO 85 HG2 0.05 0.04 0.05 -0.04 2.03 2.12 1uisA1 PRO 85 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 1uisA1 PRO 85 HD2 0.05 0.17 0.24 -0.04 3.68 4.10 1uisA1 PRO 85 HD3 0.07 0.06 0.32 -0.04 3.65 4.07 1uisA1 GLU 86 H 0.01 0.27 0.05 -0.55 8.60 8.39 1uisA1 GLU 86 HA 0.01 0.00 0.46 -0.75 4.29 4.01 1uisA1 GLU 86 HB2 -0.06 0.24 0.09 -0.04 2.09 2.31 1uisA1 GLU 86 HB3 -0.03 -0.02 -0.11 -0.04 1.99 1.78 1uisA1 GLU 86 HG2 0.00 0.10 -0.01 -0.04 2.34 2.39 1uisA1 GLU 86 HG3 0.01 -0.07 0.05 -0.04 2.34 2.29 1uisA1 GLY 87 H -0.28 0.34 -0.36 -0.55 8.43 7.59 1uisA1 GLY 87 HA2 -0.86 -0.06 0.11 -0.51 4.01 2.69 1uisA1 GLY 87 HA3 -0.19 0.30 0.77 -0.51 4.01 4.38 1uisA1 PHE 88 H -0.43 0.51 0.35 -0.55 8.34 8.22 1uisA1 PHE 88 HA -0.03 0.08 0.76 -0.75 4.62 4.67 1uisA1 PHE 88 HB2 0.20 0.15 0.06 -0.04 3.15 3.51 1uisA1 PHE 88 HB3 -0.12 -0.00 -0.17 -0.04 3.06 2.72 1uisA1 PHE 88 HD2 0.06 0.07 -0.33 -0.04 7.28 7.04 1uisA1 PHE 88 HE2 0.32 -0.00 -0.22 -0.04 7.38 7.44 1uisA1 PHE 88 HZ 0.11 -0.15 -0.19 -0.04 7.32 7.05 1uisA1 THR 89 H 0.36 0.68 0.43 -0.55 8.28 9.20 1uisA1 THR 89 HA -0.01 0.16 1.08 -0.75 4.39 4.86 1uisA1 THR 89 HB -0.04 0.13 0.23 -0.04 4.32 4.60 1uisA1 THR 89 HG23 -0.01 -0.03 -0.07 -0.04 1.22 1.07 1uisA1 TRP 90 H -0.13 0.58 0.38 -0.55 7.97 8.25 1uisA1 TRP 90 HA 0.05 0.27 0.86 -0.75 4.62 5.05 1uisA1 TRP 90 HB2 -0.12 0.00 -0.00 -0.04 3.23 3.07 1uisA1 TRP 90 HB3 0.49 0.00 -0.10 -0.04 3.23 3.58 1uisA1 TRP 90 HD1 0.24 -0.04 -0.24 -0.04 7.22 7.14 1uisA1 TRP 90 HE1 -0.12 0.06 -0.26 -0.04 10.20 9.84 1uisA1 TRP 90 HE3 -0.15 0.03 -0.55 -0.04 7.59 6.88 1uisA1 TRP 90 HZ2 -0.11 0.20 -0.13 -0.04 7.44 7.36 1uisA1 TRP 90 HZ3 -0.16 -0.06 -0.24 -0.04 7.13 6.62 1uisA1 TRP 90 HH2 -0.12 -0.04 -0.16 -0.04 7.19 6.83 1uisA1 GLU 91 H 0.09 0.51 0.38 -0.55 8.60 9.03 1uisA1 GLU 91 HA -0.13 0.29 1.05 -0.75 4.29 4.75 1uisA1 GLU 91 HB2 -0.06 0.02 0.17 -0.04 2.09 2.18 1uisA1 GLU 91 HB3 -0.07 -0.02 0.09 -0.04 1.99 1.95 1uisA1 GLU 91 HG2 -0.02 0.18 0.29 -0.04 2.34 2.75 1uisA1 GLU 91 HG3 -0.04 -0.05 0.00 -0.04 2.34 2.21 1uisA1 ARG 92 H -0.01 0.59 0.44 -0.55 8.46 8.93 1uisA1 ARG 92 HA 0.02 0.29 0.97 -0.75 4.34 4.86 1uisA1 ARG 92 HB2 0.17 0.04 -0.35 -0.04 1.90 1.72 1uisA1 ARG 92 HB3 0.40 -0.03 -0.15 -0.04 1.80 1.98 1uisA1 ARG 92 HG2 -0.03 -0.02 -0.36 -0.04 1.67 1.21 1uisA1 ARG 92 HG3 0.07 0.01 -0.26 -0.04 1.67 1.45 1uisA1 ARG 92 HD2 -0.17 0.01 -0.25 -0.04 3.22 2.77 1uisA1 ARG 92 HD3 -1.18 -0.05 -0.27 -0.04 3.22 1.68 1uisA1 VAL 93 H 0.05 0.43 0.32 -0.55 8.24 8.49 1uisA1 VAL 93 HA 0.02 0.19 0.97 -0.75 4.13 4.56 1uisA1 VAL 93 HB -0.00 0.02 0.01 -0.04 2.12 2.10 1uisA1 VAL 93 HG13 0.03 0.00 0.13 -0.04 0.97 1.09 1uisA1 VAL 93 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.80 1uisA1 THR 94 H 0.12 0.74 0.32 -0.55 8.28 8.91 1uisA1 THR 94 HA 0.18 0.26 1.07 -0.75 4.39 5.15 1uisA1 THR 94 HB 0.26 -0.03 0.14 -0.04 4.32 4.64 1uisA1 THR 94 HG23 -0.04 -0.02 -0.26 -0.04 1.22 0.86 1uisA1 ARG 95 H 0.07 0.73 0.39 -0.55 8.46 9.10 1uisA1 ARG 95 HA 0.10 0.24 1.07 -0.75 4.34 4.99 1uisA1 ARG 95 HB2 0.05 -0.01 -0.05 -0.04 1.90 1.84 1uisA1 ARG 95 HB3 0.04 -0.02 0.18 -0.04 1.80 1.95 1uisA1 ARG 95 HG2 0.04 0.01 -0.22 -0.04 1.67 1.45 1uisA1 ARG 95 HG3 0.03 0.08 -0.01 -0.04 1.67 1.73 1uisA1 ARG 95 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 1uisA1 ARG 95 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.16 1uisA1 TYR 96 H 0.26 0.80 0.26 -0.55 8.29 9.06 1uisA1 TYR 96 HA 0.12 0.18 0.91 -0.75 4.56 5.01 1uisA1 TYR 96 HB2 -0.03 -0.00 0.15 -0.04 3.06 3.13 1uisA1 TYR 96 HB3 0.09 -0.13 0.08 -0.04 2.98 2.98 1uisA1 TYR 96 HD2 0.14 0.09 -0.20 -0.04 7.15 7.15 1uisA1 TYR 96 HE2 0.33 0.02 -0.19 -0.04 6.85 6.97 1uisA1 GLU 97 H 0.14 0.68 0.35 -0.55 8.60 9.21 1uisA1 GLU 97 HA 0.06 0.11 0.36 -0.75 4.29 4.06 1uisA1 GLU 97 HB2 0.05 0.03 0.14 -0.04 2.09 2.27 1uisA1 GLU 97 HB3 0.07 0.03 0.14 -0.04 1.99 2.19 1uisA1 GLU 97 HG2 0.13 0.00 0.22 -0.04 2.34 2.65 1uisA1 GLU 97 HG3 0.08 0.02 -0.11 -0.04 2.34 2.30 1uisA1 ASP 98 H 0.14 -0.02 -0.35 -0.55 8.40 7.62 1uisA1 ASP 98 HA 0.04 0.29 0.91 -0.75 4.63 5.12 1uisA1 ASP 98 HB2 0.04 0.03 0.22 -0.04 2.71 2.96 1uisA1 ASP 98 HB3 0.06 0.01 0.06 -0.04 2.70 2.79 1uisA1 GLY 99 H 0.03 0.53 -0.25 -0.55 8.43 8.20 1uisA1 GLY 99 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 1uisA1 GLY 99 HA3 -0.04 0.21 0.90 -0.51 4.01 4.58 1uisA1 GLY 100 H -0.17 -0.09 -0.16 -0.55 8.43 7.47 1uisA1 GLY 100 HA2 -0.91 0.19 0.17 -0.51 4.01 2.95 1uisA1 GLY 100 HA3 -1.57 -0.13 0.25 -0.51 4.01 2.06 1uisA1 VAL 101 H -0.59 0.46 0.36 -0.55 8.24 7.93 1uisA1 VAL 101 HA 0.09 0.32 1.07 -0.75 4.13 4.85 1uisA1 VAL 101 HB -0.04 -0.07 0.17 -0.04 2.12 2.14 1uisA1 VAL 101 HG13 0.04 0.01 -0.11 -0.04 0.97 0.87 1uisA1 VAL 101 HG23 -0.03 0.05 -0.12 -0.04 0.95 0.81 1uisA1 PHE 102 H 0.32 0.64 0.32 -0.55 8.34 9.07 1uisA1 PHE 102 HA 0.16 0.23 1.08 -0.75 4.62 5.34 1uisA1 PHE 102 HB2 0.46 -0.09 -0.13 -0.04 3.15 3.35 1uisA1 PHE 102 HB3 0.23 -0.03 0.11 -0.04 3.06 3.33 1uisA1 PHE 102 HD2 0.05 -0.08 -0.17 -0.04 7.28 7.04 1uisA1 PHE 102 HE2 -0.01 -0.02 -0.24 -0.04 7.38 7.07 1uisA1 PHE 102 HZ 0.02 -0.02 -0.23 -0.04 7.32 7.05 1uisA1 THR 103 H -0.27 0.69 0.39 -0.55 8.28 8.55 1uisA1 THR 103 HA -0.09 0.26 1.19 -0.75 4.39 4.99 1uisA1 THR 103 HB -0.15 -0.03 0.16 -0.04 4.32 4.27 1uisA1 THR 103 HG23 -0.09 0.03 0.05 -0.04 1.22 1.16 1uisA1 VAL 104 H -0.13 0.66 0.45 -0.55 8.24 8.67 1uisA1 VAL 104 HA -0.35 0.34 1.16 -0.75 4.13 4.53 1uisA1 VAL 104 HB -0.08 -0.05 -0.06 -0.04 2.12 1.88 1uisA1 VAL 104 HG13 -0.58 0.02 -0.23 -0.04 0.97 0.13 1uisA1 VAL 104 HG23 -0.18 -0.01 -0.39 -0.04 0.95 0.33 1uisA1 MET 105 H -0.40 0.57 0.35 -0.55 8.47 8.44 1uisA1 MET 105 HA -0.35 0.14 0.99 -0.75 4.52 4.55 1uisA1 MET 105 HB2 -0.20 -0.02 0.07 -0.04 2.15 1.95 1uisA1 MET 105 HB3 -0.26 -0.02 0.28 -0.04 2.03 1.98 1uisA1 MET 105 HG2 -0.15 -0.04 0.02 -0.04 2.63 2.42 1uisA1 MET 105 HG3 -0.22 0.01 -0.13 -0.04 2.56 2.18 1uisA1 MET 105 HE3 -0.19 0.00 -0.05 -0.04 2.10 1.82 1uisA1 GLN 106 H -0.72 0.71 0.42 -0.55 8.47 8.34 1uisA1 GLN 106 HA -0.52 0.38 1.38 -0.75 4.36 4.85 1uisA1 GLN 106 HB2 -1.63 -0.06 -0.10 -0.04 2.15 0.31 1uisA1 GLN 106 HB3 -2.19 -0.07 0.06 -0.04 2.02 -0.22 1uisA1 GLN 106 HG2 -0.33 0.12 -0.09 -0.04 2.40 2.06 1uisA1 GLN 106 HG3 -0.30 0.07 -0.15 -0.04 2.39 1.97 1uisA1 GLN 106 HE21 -0.44 -0.07 -0.22 -0.04 6.97 6.20 1uisA1 GLN 106 HE22 -0.15 0.06 -0.21 -0.04 7.69 7.35 1uisA1 ASP 107 H -0.21 0.62 0.46 -0.55 8.40 8.73 1uisA1 ASP 107 HA -0.15 0.17 1.13 -0.75 4.63 5.03 1uisA1 ASP 107 HB2 -0.07 -0.03 0.02 -0.04 2.71 2.60 1uisA1 ASP 107 HB3 0.01 -0.04 0.19 -0.04 2.70 2.81 1uisA1 THR 108 H -0.25 0.74 0.44 -0.55 8.28 8.66 1uisA1 THR 108 HA 0.11 0.33 1.14 -0.75 4.39 5.22 1uisA1 THR 108 HB -1.38 0.02 0.12 -0.04 4.32 3.03 1uisA1 THR 108 HG23 0.18 -0.03 -0.16 -0.04 1.22 1.17 1uisA1 SER 109 H 0.14 0.56 0.39 -0.55 8.46 9.00 1uisA1 SER 109 HA 0.12 0.21 0.88 -0.75 4.49 4.95 1uisA1 SER 109 HB2 0.06 0.02 0.06 -0.04 3.95 4.06 1uisA1 SER 109 HB3 0.03 0.05 -0.10 -0.04 3.93 3.87 1uisA1 LEU 110 H 0.19 0.34 0.13 -0.55 8.37 8.49 1uisA1 LEU 110 HA 0.05 0.25 0.92 -0.75 4.35 4.81 1uisA1 LEU 110 HB2 0.08 -0.01 -0.07 -0.04 1.64 1.59 1uisA1 LEU 110 HB3 0.20 0.06 0.19 -0.04 1.64 2.04 1uisA1 LEU 110 HG -0.00 -0.16 -0.21 -0.04 1.64 1.22 1uisA1 LEU 110 HD13 -0.17 0.06 -0.28 -0.04 0.93 0.50 1uisA1 LEU 110 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 1uisA1 GLU 111 H 0.01 0.81 0.20 -0.55 8.60 9.07 1uisA1 GLU 111 HA 0.02 0.13 0.99 -0.75 4.29 4.68 1uisA1 GLU 111 HB2 0.02 -0.01 -0.10 -0.04 2.09 1.95 1uisA1 GLU 111 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 1uisA1 GLU 111 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1uisA1 GLU 111 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.23 1uisA1 ASP 112 H 0.01 0.19 0.12 -0.55 8.40 8.17 1uisA1 ASP 112 HA 0.01 0.04 0.36 -0.75 4.63 4.27 1uisA1 ASP 112 HB2 0.00 0.15 -0.05 -0.04 2.71 2.77 1uisA1 ASP 112 HB3 0.00 0.01 0.22 -0.04 2.70 2.90 1uisA1 GLY 113 H -0.01 0.07 -0.18 -0.55 8.43 7.77 1uisA1 GLY 113 HA2 -0.03 0.06 0.30 -0.51 4.01 3.83 1uisA1 GLY 113 HA3 -0.01 0.09 0.43 -0.51 4.01 4.01 1uisA1 CYS 114 H -0.01 0.37 -0.62 -0.55 8.50 7.70 1uisA1 CYS 114 HA -0.02 0.17 1.03 -0.75 4.58 5.00 1uisA1 CYS 114 HB2 -0.01 0.11 0.07 -0.04 2.97 3.09 1uisA1 CYS 114 HB3 -0.02 0.00 -0.06 -0.04 2.97 2.85 1uisA1 LEU 115 H -0.03 0.58 0.35 -0.55 8.37 8.73 1uisA1 LEU 115 HA -0.00 0.20 0.84 -0.75 4.35 4.63 1uisA1 LEU 115 HB2 -0.04 0.05 0.22 -0.04 1.64 1.83 1uisA1 LEU 115 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.60 1uisA1 LEU 115 HG -0.09 0.00 -0.03 -0.04 1.64 1.48 1uisA1 LEU 115 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.83 1uisA1 LEU 115 HD23 -0.12 0.00 -0.12 -0.04 0.89 0.62 1uisA1 VAL 116 H 0.04 0.68 0.42 -0.55 8.24 8.84 1uisA1 VAL 116 HA -0.11 0.23 1.17 -0.75 4.13 4.67 1uisA1 VAL 116 HB 0.04 -0.07 0.10 -0.04 2.12 2.15 1uisA1 VAL 116 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 1uisA1 VAL 116 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 1uisA1 TYR 117 H 0.01 0.76 0.49 -0.55 8.29 9.01 1uisA1 TYR 117 HA 0.04 0.40 1.28 -0.75 4.56 5.53 1uisA1 TYR 117 HB2 0.12 -0.10 0.11 -0.04 3.06 3.16 1uisA1 TYR 117 HB3 0.09 0.02 -0.01 -0.04 2.98 3.04 1uisA1 TYR 117 HD2 0.13 0.12 -0.24 -0.04 7.15 7.12 1uisA1 TYR 117 HE2 0.18 -0.01 -0.14 -0.04 6.85 6.84 1uisA1 HIS 118 H 0.11 0.51 0.37 -0.55 8.41 8.86 1uisA1 HIS 118 HA 0.01 0.25 1.06 -0.75 4.63 5.20 1uisA1 HIS 118 HB2 -0.01 0.01 -0.02 -0.04 3.26 3.20 1uisA1 HIS 118 HB3 -0.05 -0.05 0.22 -0.04 3.20 3.27 1uisA1 HIS 118 HD2 -0.07 -0.03 -0.03 -0.04 6.97 6.79 1uisA1 HIS 118 HE1 -0.06 -0.03 -0.07 -0.04 7.75 7.54 1uisA1 ALA 119 H -0.16 0.68 0.42 -0.55 8.40 8.79 1uisA1 ALA 119 HA -0.45 0.30 1.25 -0.75 4.34 4.68 1uisA1 ALA 119 HB3 -0.25 -0.01 -0.02 -0.04 1.41 1.09 1uisA1 LYS 120 H -0.43 0.68 0.41 -0.55 8.42 8.53 1uisA1 LYS 120 HA -0.29 0.32 1.03 -0.75 4.32 4.62 1uisA1 LYS 120 HB2 -0.28 -0.01 0.30 -0.04 1.87 1.83 1uisA1 LYS 120 HB3 -0.22 -0.01 0.10 -0.04 1.79 1.63 1uisA1 LYS 120 HG2 -0.24 0.02 0.01 -0.04 1.46 1.20 1uisA1 LYS 120 HG3 -0.55 -0.02 -0.10 -0.04 1.46 0.75 1uisA1 LYS 120 HD2 -0.12 -0.02 0.01 -0.04 1.69 1.52 1uisA1 LYS 120 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 1uisA1 LYS 120 HE2 -0.15 0.02 -0.02 -0.04 2.99 2.80 1uisA1 LYS 120 HE3 -0.21 0.01 0.07 -0.04 2.99 2.82 1uisA1 VAL 121 H -0.25 0.55 0.37 -0.55 8.24 8.37 1uisA1 VAL 121 HA -0.39 0.36 1.23 -0.75 4.13 4.57 1uisA1 VAL 121 HB -0.76 -0.01 -0.07 -0.04 2.12 1.25 1uisA1 VAL 121 HG13 -0.16 0.00 -0.33 -0.04 0.97 0.44 1uisA1 VAL 121 HG23 0.08 -0.00 -0.26 -0.04 0.95 0.73 1uisA1 THR 122 H -0.50 0.60 0.33 -0.55 8.28 8.16 1uisA1 THR 122 HA -0.08 0.19 0.99 -0.75 4.39 4.74 1uisA1 THR 122 HB -0.13 -0.04 0.15 -0.04 4.32 4.26 1uisA1 THR 122 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.04 1uisA1 GLY 123 H 0.08 0.78 0.51 -0.55 8.43 9.25 1uisA1 GLY 123 HA2 0.35 0.42 1.29 -0.51 4.01 5.57 1uisA1 GLY 123 HA3 0.40 -0.06 0.46 -0.51 4.01 4.29 1uisA1 VAL 124 H 0.16 0.75 0.47 -0.55 8.24 9.06 1uisA1 VAL 124 HA 0.12 0.02 1.01 -0.75 4.13 4.52 1uisA1 VAL 124 HB 0.03 -0.01 0.11 -0.04 2.12 2.20 1uisA1 VAL 124 HG13 0.03 0.01 -0.25 -0.04 0.97 0.71 1uisA1 VAL 124 HG23 -0.00 0.04 -0.04 -0.04 0.95 0.91 1uisA1 ASN 125 H 0.05 0.15 0.16 -0.55 8.53 8.34 1uisA1 ASN 125 HA 0.01 0.05 0.29 -0.75 4.76 4.36 1uisA1 ASN 125 HB2 -0.10 0.26 -0.07 -0.04 2.88 2.93 1uisA1 ASN 125 HB3 -0.05 0.01 0.13 -0.04 2.79 2.85 1uisA1 ASN 125 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1uisA1 ASN 125 HD22 -0.03 0.10 -0.06 -0.04 7.74 7.71 1uisA1 PHE 126 H 0.21 -0.01 -0.34 -0.55 8.34 7.65 1uisA1 PHE 126 HA -0.03 0.04 0.49 -0.75 4.62 4.37 1uisA1 PHE 126 HB2 -0.06 -0.00 -0.02 -0.04 3.15 3.03 1uisA1 PHE 126 HB3 -0.08 0.01 -0.09 -0.04 3.06 2.86 1uisA1 PHE 126 HD2 -0.14 -0.07 -0.13 -0.04 7.28 6.90 1uisA1 PHE 126 HE2 -0.45 0.03 -0.08 -0.04 7.38 6.84 1uisA1 PHE 126 HZ -0.01 0.06 -0.28 -0.04 7.32 7.05 1uisA1 PRO 127 HA 0.03 0.07 0.41 -0.51 4.44 4.44 1uisA1 PRO 127 HB2 0.04 -0.21 0.08 -0.04 2.28 2.15 1uisA1 PRO 127 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 1uisA1 PRO 127 HG2 0.03 -0.06 0.15 -0.04 2.03 2.11 1uisA1 PRO 127 HG3 0.01 0.35 0.24 -0.04 2.03 2.59 1uisA1 PRO 127 HD2 0.10 -0.10 0.16 -0.04 3.68 3.80 1uisA1 PRO 127 HD3 -0.05 0.13 0.23 -0.04 3.65 3.92 1uisA1 SER 128 H 0.03 0.16 0.18 -0.55 8.46 8.28 1uisA1 SER 128 HA 0.03 0.14 0.37 -0.75 4.49 4.28 1uisA1 SER 128 HB2 0.02 -0.07 0.13 -0.04 3.95 4.00 1uisA1 SER 128 HB3 0.02 0.07 0.01 -0.04 3.93 3.98 1uisA1 ASN 129 H 0.02 0.02 -0.19 -0.55 8.53 7.83 1uisA1 ASN 129 HA 0.01 0.28 0.75 -0.75 4.76 5.04 1uisA1 ASN 129 HB2 0.01 -0.05 0.02 -0.04 2.88 2.82 1uisA1 ASN 129 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 1uisA1 ASN 129 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 1uisA1 ASN 129 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 1uisA1 GLY 130 H 0.03 0.34 -0.53 -0.55 8.43 7.73 1uisA1 GLY 130 HA2 0.02 0.11 0.44 -0.51 4.01 4.07 1uisA1 GLY 130 HA3 0.03 -0.02 0.28 -0.51 4.01 3.79 1uisA1 ALA 131 H 0.01 0.16 0.11 -0.55 8.40 8.13 1uisA1 ALA 131 HA -0.03 0.18 0.28 -0.75 4.34 4.02 1uisA1 ALA 131 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.33 1uisA1 VAL 132 H -0.02 0.07 -0.27 -0.55 8.24 7.47 1uisA1 VAL 132 HA -0.10 0.02 0.42 -0.75 4.13 3.72 1uisA1 VAL 132 HB -0.03 0.00 0.04 -0.04 2.12 2.09 1uisA1 VAL 132 HG13 -0.48 0.03 -0.17 -0.04 0.97 0.30 1uisA1 VAL 132 HG23 -0.19 -0.00 -0.05 -0.04 0.95 0.66 1uisA1 MET 133 H -0.00 0.13 -0.16 -0.55 8.47 7.89 1uisA1 MET 133 HA -0.01 0.11 0.52 -0.75 4.52 4.39 1uisA1 MET 133 HB2 0.02 0.18 0.01 -0.04 2.15 2.32 1uisA1 MET 133 HB3 0.01 0.07 0.10 -0.04 2.03 2.17 1uisA1 MET 133 HG2 0.07 -0.17 -0.16 -0.04 2.63 2.33 1uisA1 MET 133 HG3 0.06 0.07 -0.22 -0.04 2.56 2.44 1uisA1 MET 133 HE3 0.03 0.05 -0.06 -0.04 2.10 2.08 1uisA1 GLN 134 H -0.02 0.19 -0.56 -0.55 8.47 7.54 1uisA1 GLN 134 HA -0.03 0.20 0.67 -0.75 4.36 4.45 1uisA1 GLN 134 HB2 -0.02 -0.05 -0.13 -0.04 2.15 1.91 1uisA1 GLN 134 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.93 1uisA1 GLN 134 HG2 -0.01 0.07 -0.23 -0.04 2.40 2.19 1uisA1 GLN 134 HG3 -0.01 -0.01 -0.14 -0.04 2.39 2.19 1uisA1 GLN 134 HE21 -0.01 -0.10 -0.02 -0.04 6.97 6.80 1uisA1 GLN 134 HE22 -0.00 0.55 0.09 -0.04 7.69 8.29 1uisA1 LYS 135 H -0.05 0.26 -0.48 -0.55 8.42 7.60 1uisA1 LYS 135 HA -0.06 -0.12 0.33 -0.75 4.32 3.71 1uisA1 LYS 135 HB2 -0.06 0.18 -0.10 -0.04 1.87 1.86 1uisA1 LYS 135 HB3 -0.06 -0.10 0.15 -0.04 1.79 1.74 1uisA1 LYS 135 HG2 -0.09 -0.12 -0.36 -0.04 1.46 0.86 1uisA1 LYS 135 HG3 -0.08 0.15 -0.40 -0.04 1.46 1.09 1uisA1 LYS 135 HD2 -0.08 -0.03 -0.10 -0.04 1.69 1.45 1uisA1 LYS 135 HD3 -0.09 -0.12 -0.12 -0.04 1.68 1.30 1uisA1 LYS 135 HE2 -0.13 -0.03 -0.06 -0.04 2.99 2.73 1uisA1 LYS 135 HE3 -0.18 0.10 -0.15 -0.04 2.99 2.71 1uisA1 LYS 136 H -0.05 0.61 -0.01 -0.55 8.42 8.41 1uisA1 LYS 136 HA -0.05 0.27 0.90 -0.75 4.32 4.68 1uisA1 LYS 136 HB2 -0.04 -0.11 0.09 -0.04 1.87 1.77 1uisA1 LYS 136 HB3 -0.05 -0.13 0.22 -0.04 1.79 1.80 1uisA1 LYS 136 HG2 -0.04 0.05 -0.09 -0.04 1.46 1.34 1uisA1 LYS 136 HG3 -0.04 0.18 -0.42 -0.04 1.46 1.14 1uisA1 LYS 136 HD2 -0.02 -0.04 -0.09 -0.04 1.69 1.49 1uisA1 LYS 136 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 1uisA1 LYS 136 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1uisA1 LYS 136 HE3 -0.02 0.10 -0.05 -0.04 2.99 2.97 1uisA1 THR 137 H -0.08 0.10 -0.21 -0.55 8.28 7.54 1uisA1 THR 137 HA -0.12 0.29 0.95 -0.75 4.39 4.75 1uisA1 THR 137 HB -0.24 0.04 0.02 -0.04 4.32 4.11 1uisA1 THR 137 HG23 -0.12 0.01 -0.23 -0.04 1.22 0.84 1uisA1 LYS 138 H -0.15 0.82 0.12 -0.55 8.42 8.65 1uisA1 LYS 138 HA -0.07 0.15 0.78 -0.75 4.32 4.42 1uisA1 LYS 138 HB2 -0.09 -0.01 -0.14 -0.04 1.87 1.59 1uisA1 LYS 138 HB3 -0.05 0.01 0.11 -0.04 1.79 1.82 1uisA1 LYS 138 HG2 -0.06 0.08 -0.20 -0.04 1.46 1.24 1uisA1 LYS 138 HG3 -0.08 -0.06 -0.68 -0.04 1.46 0.60 1uisA1 LYS 138 HD2 -0.07 -0.01 -0.25 -0.04 1.69 1.31 1uisA1 LYS 138 HD3 -0.05 0.02 -0.09 -0.04 1.68 1.53 1uisA1 LYS 138 HE2 -0.04 0.04 -0.08 -0.04 2.99 2.86 1uisA1 LYS 138 HE3 -0.05 -0.05 -0.12 -0.04 2.99 2.73 1uisA1 GLY 139 H -0.18 -0.02 -0.06 -0.55 8.43 7.62 1uisA1 GLY 139 HA2 -0.09 -0.06 0.38 -0.51 4.01 3.74 1uisA1 GLY 139 HA3 -0.01 0.23 0.58 -0.51 4.01 4.30 1uisA1 TRP 140 H 0.26 0.15 0.19 -0.55 7.97 8.02 1uisA1 TRP 140 HA 0.10 0.10 0.89 -0.75 4.62 4.95 1uisA1 TRP 140 HB2 0.07 0.07 0.10 -0.04 3.23 3.43 1uisA1 TRP 140 HB3 0.07 0.17 0.04 -0.04 3.23 3.47 1uisA1 TRP 140 HD1 0.08 -0.00 -0.02 -0.04 7.22 7.23 1uisA1 TRP 140 HE1 0.06 0.40 0.02 -0.04 10.20 10.64 1uisA1 TRP 140 HE3 0.08 0.11 -0.34 -0.04 7.59 7.41 1uisA1 TRP 140 HZ2 0.14 0.01 -0.27 -0.04 7.44 7.28 1uisA1 TRP 140 HZ3 0.07 0.02 -0.39 -0.04 7.13 6.80 1uisA1 TRP 140 HH2 0.20 -0.03 -0.23 -0.04 7.19 7.10 1uisA1 GLU 141 H 0.35 0.45 0.38 -0.55 8.60 9.24 1uisA1 GLU 141 HA 0.16 0.09 0.65 -0.75 4.29 4.43 1uisA1 GLU 141 HB2 0.14 -0.09 0.25 -0.04 2.09 2.34 1uisA1 GLU 141 HB3 0.07 0.09 0.19 -0.04 1.99 2.29 1uisA1 GLU 141 HG2 0.24 -0.01 0.02 -0.04 2.34 2.55 1uisA1 GLU 141 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.25 1uisA1 PRO 142 HA 0.09 0.09 0.65 -0.51 4.44 4.76 1uisA1 PRO 142 HB2 0.03 0.05 0.18 -0.04 2.28 2.50 1uisA1 PRO 142 HB3 0.06 -0.02 0.24 -0.04 2.02 2.25 1uisA1 PRO 142 HG2 0.03 -0.00 0.05 -0.04 2.03 2.07 1uisA1 PRO 142 HG3 0.04 0.02 0.10 -0.04 2.03 2.15 1uisA1 PRO 142 HD2 0.07 0.04 0.27 -0.04 3.68 4.02 1uisA1 PRO 142 HD3 0.09 0.14 0.22 -0.04 3.65 4.06 1uisA1 ASN 143 H 0.05 0.58 0.45 -0.55 8.53 9.06 1uisA1 ASN 143 HA -0.00 0.09 0.60 -0.75 4.76 4.69 1uisA1 ASN 143 HB2 -0.05 0.07 0.22 -0.04 2.88 3.08 1uisA1 ASN 143 HB3 -0.00 0.09 -0.20 -0.04 2.79 2.63 1uisA1 ASN 143 HD21 -0.23 -0.03 -0.23 -0.04 7.03 6.50 1uisA1 ASN 143 HD22 -0.14 0.02 -0.23 -0.04 7.74 7.35 1uisA1 THR 144 H -0.02 0.24 0.22 -0.55 8.28 8.16 1uisA1 THR 144 HA 0.05 0.27 1.16 -0.75 4.39 5.11 1uisA1 THR 144 HB -0.03 -0.03 0.14 -0.04 4.32 4.36 1uisA1 THR 144 HG23 -0.02 0.02 -0.17 -0.04 1.22 1.01 1uisA1 GLU 145 H 0.14 0.71 0.34 -0.55 8.60 9.25 1uisA1 GLU 145 HA -0.06 0.19 0.84 -0.75 4.29 4.51 1uisA1 GLU 145 HB2 -0.04 -0.04 0.02 -0.04 2.09 2.00 1uisA1 GLU 145 HB3 0.12 0.00 0.13 -0.04 1.99 2.20 1uisA1 GLU 145 HG2 -0.08 0.02 -0.26 -0.04 2.34 1.98 1uisA1 GLU 145 HG3 -0.10 0.02 -0.12 -0.04 2.34 2.09 1uisA1 MET 146 H -0.04 0.60 0.45 -0.55 8.47 8.93 1uisA1 MET 146 HA -0.39 0.19 1.04 -0.75 4.52 4.61 1uisA1 MET 146 HB2 0.13 -0.00 0.06 -0.04 2.15 2.30 1uisA1 MET 146 HB3 0.07 -0.05 0.25 -0.04 2.03 2.26 1uisA1 MET 146 HG2 -0.13 0.04 -0.15 -0.04 2.63 2.35 1uisA1 MET 146 HG3 -0.54 0.02 0.05 -0.04 2.56 2.04 1uisA1 MET 146 HE3 0.46 -0.01 -0.01 -0.04 2.10 2.51 1uisA1 LEU 147 H -0.79 0.83 0.47 -0.55 8.37 8.32 1uisA1 LEU 147 HA -0.34 0.32 1.27 -0.75 4.35 4.84 1uisA1 LEU 147 HB2 -0.88 -0.01 -0.05 -0.04 1.64 0.66 1uisA1 LEU 147 HB3 -0.32 0.04 -0.01 -0.04 1.64 1.30 1uisA1 LEU 147 HG -0.20 -0.05 -0.45 -0.04 1.64 0.89 1uisA1 LEU 147 HD13 -0.38 0.01 -0.30 -0.04 0.93 0.22 1uisA1 LEU 147 HD23 -0.09 -0.00 -0.25 -0.04 0.89 0.51 1uisA1 TYR 148 H -0.36 0.58 0.35 -0.55 8.29 8.31 1uisA1 TYR 148 HA 0.00 0.16 0.34 -0.75 4.56 4.31 1uisA1 TYR 148 HB2 0.14 0.03 0.11 -0.04 3.06 3.30 1uisA1 TYR 148 HB3 0.24 0.04 0.07 -0.04 2.98 3.30 1uisA1 TYR 148 HD2 0.14 0.17 -0.27 -0.04 7.15 7.15 1uisA1 TYR 148 HE2 0.19 -0.03 -0.07 -0.04 6.85 6.89 1uisA1 PRO 149 HA 0.01 0.15 0.79 -0.51 4.44 4.87 1uisA1 PRO 149 HB2 0.09 -0.05 0.04 -0.04 2.28 2.32 1uisA1 PRO 149 HB3 0.10 0.10 0.15 -0.04 2.02 2.33 1uisA1 PRO 149 HG2 0.15 -0.06 0.13 -0.04 2.03 2.21 1uisA1 PRO 149 HG3 0.11 0.09 0.11 -0.04 2.03 2.30 1uisA1 PRO 149 HD2 0.25 -0.02 0.17 -0.04 3.68 4.04 1uisA1 PRO 149 HD3 0.15 0.38 0.09 -0.04 3.65 4.23 1uisA1 ALA 150 H 0.01 0.62 0.22 -0.55 8.40 8.71 1uisA1 ALA 150 HA 0.08 0.02 0.45 -0.75 4.34 4.13 1uisA1 ALA 150 HB3 0.06 0.05 -0.04 -0.04 1.41 1.44 1uisA1 ASP 151 H 0.04 0.17 0.13 -0.55 8.40 8.20 1uisA1 ASP 151 HA 0.03 0.04 0.33 -0.75 4.63 4.27 1uisA1 ASP 151 HB2 -0.01 0.12 -0.20 -0.04 2.71 2.59 1uisA1 ASP 151 HB3 0.01 0.03 0.19 -0.04 2.70 2.89 1uisA1 GLY 152 H 0.05 0.04 -0.31 -0.55 8.43 7.66 1uisA1 GLY 152 HA2 0.06 -0.03 0.30 -0.51 4.01 3.83 1uisA1 GLY 152 HA3 0.06 0.11 0.54 -0.51 4.01 4.21 1uisA1 GLY 153 H 0.06 0.50 -0.39 -0.55 8.43 8.05 1uisA1 GLY 153 HA2 0.30 0.12 0.83 -0.51 4.01 4.74 1uisA1 GLY 153 HA3 0.12 0.14 0.43 -0.51 4.01 4.19 1uisA1 LEU 154 H -0.24 0.72 0.35 -0.55 8.37 8.65 1uisA1 LEU 154 HA -0.19 0.11 0.95 -0.75 4.35 4.47 1uisA1 LEU 154 HB2 -1.00 0.02 -0.07 -0.04 1.64 0.55 1uisA1 LEU 154 HB3 -0.91 -0.06 0.11 -0.04 1.64 0.74 1uisA1 LEU 154 HG -0.20 0.03 -0.32 -0.04 1.64 1.12 1uisA1 LEU 154 HD13 -0.10 0.02 -0.26 -0.04 0.93 0.55 1uisA1 LEU 154 HD23 -0.44 -0.01 -0.12 -0.04 0.89 0.28 1uisA1 ARG 155 H -0.25 0.62 0.29 -0.55 8.46 8.57 1uisA1 ARG 155 HA -0.27 0.26 1.10 -0.75 4.34 4.67 1uisA1 ARG 155 HB2 -0.28 -0.09 0.02 -0.04 1.90 1.51 1uisA1 ARG 155 HB3 -0.67 0.07 0.12 -0.04 1.80 1.28 1uisA1 ARG 155 HG2 -0.80 0.04 -0.16 -0.04 1.67 0.71 1uisA1 ARG 155 HG3 -0.44 0.06 0.08 -0.04 1.67 1.33 1uisA1 ARG 155 HD2 -0.43 -0.01 -0.07 -0.04 3.22 2.67 1uisA1 ARG 155 HD3 -0.55 -0.03 -0.05 -0.04 3.22 2.55 1uisA1 GLY 156 H -0.35 0.71 0.44 -0.55 8.43 8.68 1uisA1 GLY 156 HA2 -0.23 0.36 1.07 -0.51 4.01 4.70 1uisA1 GLY 156 HA3 -0.05 -0.05 0.28 -0.51 4.01 3.68 1uisA1 TYR 157 H -0.08 0.60 0.42 -0.55 8.29 8.67 1uisA1 TYR 157 HA -0.17 0.26 1.13 -0.75 4.56 5.03 1uisA1 TYR 157 HB2 -0.08 0.01 0.23 -0.04 3.06 3.18 1uisA1 TYR 157 HB3 -0.10 -0.01 0.08 -0.04 2.98 2.92 1uisA1 TYR 157 HD2 -0.05 0.05 0.02 -0.04 7.15 7.13 1uisA1 TYR 157 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.81 1uisA1 SER 158 H -0.37 0.65 0.42 -0.55 8.46 8.62 1uisA1 SER 158 HA -0.30 0.23 0.97 -0.75 4.49 4.63 1uisA1 SER 158 HB2 -2.63 -0.06 -0.08 -0.04 3.95 1.14 1uisA1 SER 158 HB3 -0.82 0.02 -0.08 -0.04 3.93 3.00 1uisA1 GLN 159 H -0.25 0.35 0.17 -0.55 8.47 8.20 1uisA1 GLN 159 HA -0.15 0.20 1.00 -0.75 4.36 4.66 1uisA1 GLN 159 HB2 -0.08 -0.01 0.14 -0.04 2.15 2.15 1uisA1 GLN 159 HB3 -0.06 0.01 0.06 -0.04 2.02 2.00 1uisA1 GLN 159 HG2 -0.06 0.03 0.12 -0.04 2.40 2.45 1uisA1 GLN 159 HG3 -0.09 0.03 -0.16 -0.04 2.39 2.13 1uisA1 GLN 159 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 1uisA1 GLN 159 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.60 1uisA1 MET 160 H -0.02 0.59 0.29 -0.55 8.47 8.79 1uisA1 MET 160 HA 0.05 0.25 0.96 -0.75 4.52 5.02 1uisA1 MET 160 HB2 -0.01 -0.06 -0.12 -0.04 2.15 1.92 1uisA1 MET 160 HB3 0.20 0.04 -0.05 -0.04 2.03 2.18 1uisA1 MET 160 HG2 -0.10 0.13 -0.17 -0.04 2.63 2.46 1uisA1 MET 160 HG3 -0.19 -0.14 -0.52 -0.04 2.56 1.66 1uisA1 MET 160 HE3 -0.37 0.02 -0.11 -0.04 2.10 1.60 1uisA1 ALA 161 H 0.25 0.30 0.18 -0.55 8.40 8.59 1uisA1 ALA 161 HA 0.22 0.17 0.96 -0.75 4.34 4.94 1uisA1 ALA 161 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 1uisA1 LEU 162 H 0.15 0.77 0.31 -0.55 8.37 9.05 1uisA1 LEU 162 HA -0.33 0.17 0.82 -0.75 4.35 4.25 1uisA1 LEU 162 HB2 -1.00 -0.02 -0.05 -0.04 1.64 0.53 1uisA1 LEU 162 HB3 -0.17 -0.03 0.15 -0.04 1.64 1.54 1uisA1 LEU 162 HG -0.38 0.13 -0.21 -0.04 1.64 1.14 1uisA1 LEU 162 HD13 -1.45 0.04 -0.21 -0.04 0.93 -0.73 1uisA1 LEU 162 HD23 -0.35 -0.04 -0.16 -0.04 0.89 0.30 1uisA1 ASN 163 H -0.10 0.74 0.24 -0.55 8.53 8.86 1uisA1 ASN 163 HA -0.18 0.18 0.55 -0.75 4.76 4.56 1uisA1 ASN 163 HB2 -0.08 0.06 -0.06 -0.04 2.88 2.76 1uisA1 ASN 163 HB3 -0.12 -0.01 -0.02 -0.04 2.79 2.60 1uisA1 ASN 163 HD21 0.15 -0.05 -0.16 -0.04 7.03 6.93 1uisA1 ASN 163 HD22 0.04 0.27 -0.21 -0.04 7.74 7.81 1uisA1 VAL 164 H -0.22 0.55 0.19 -0.55 8.24 8.21 1uisA1 VAL 164 HA -0.11 0.20 1.04 -0.75 4.13 4.50 1uisA1 VAL 164 HB -0.07 0.05 0.06 -0.04 2.12 2.12 1uisA1 VAL 164 HG13 -0.06 -0.00 -0.28 -0.04 0.97 0.59 1uisA1 VAL 164 HG23 -0.09 0.04 -0.40 -0.04 0.95 0.45 1uisA1 ASP 165 H -0.07 0.63 0.24 -0.55 8.40 8.65 1uisA1 ASP 165 HA -0.07 -0.01 0.39 -0.75 4.63 4.18 1uisA1 ASP 165 HB2 -0.05 -0.01 0.16 -0.04 2.71 2.77 1uisA1 ASP 165 HB3 -0.04 0.01 0.01 -0.04 2.70 2.63 1uisA1 GLY 166 H -0.06 0.14 0.19 -0.55 8.43 8.16 1uisA1 GLY 166 HA2 -0.04 0.02 0.37 -0.51 4.01 3.84 1uisA1 GLY 166 HA3 -0.05 0.20 0.86 -0.51 4.01 4.51 1uisA1 GLY 167 H -0.12 0.40 0.02 -0.55 8.43 8.18 1uisA1 GLY 167 HA2 -0.15 0.01 0.35 -0.51 4.01 3.71 1uisA1 GLY 167 HA3 -0.09 0.15 0.76 -0.51 4.01 4.32 1uisA1 GLY 168 H -0.15 0.09 -0.25 -0.55 8.43 7.58 1uisA1 GLY 168 HA2 -0.16 0.17 0.63 -0.51 4.01 4.14 1uisA1 GLY 168 HA3 -0.09 0.01 0.28 -0.51 4.01 3.69 1uisA1 TYR 169 H 0.07 0.21 0.18 -0.55 8.29 8.19 1uisA1 TYR 169 HA -0.01 0.32 0.91 -0.75 4.56 5.02 1uisA1 TYR 169 HB2 0.02 -0.04 -0.03 -0.04 3.06 2.97 1uisA1 TYR 169 HB3 0.03 -0.05 -0.11 -0.04 2.98 2.81 1uisA1 TYR 169 HD2 0.02 -0.05 -0.25 -0.04 7.15 6.82 1uisA1 TYR 169 HE2 0.02 0.01 -0.07 -0.04 6.85 6.76 1uisA1 LEU 170 H 0.12 0.69 0.27 -0.55 8.37 8.90 1uisA1 LEU 170 HA 0.12 0.12 0.88 -0.75 4.35 4.72 1uisA1 LEU 170 HB2 0.06 0.01 -0.01 -0.04 1.64 1.65 1uisA1 LEU 170 HB3 0.07 -0.00 0.13 -0.04 1.64 1.80 1uisA1 LEU 170 HG 0.33 0.08 -0.13 -0.04 1.64 1.87 1uisA1 LEU 170 HD13 0.13 -0.02 0.10 -0.04 0.93 1.09 1uisA1 LEU 170 HD23 0.10 -0.03 -0.03 -0.04 0.89 0.88 1uisA1 SER 171 H 0.13 0.13 0.18 -0.55 8.46 8.36 1uisA1 SER 171 HA 0.16 0.31 1.11 -0.75 4.49 5.32 1uisA1 SER 171 HB2 0.05 0.11 0.13 -0.04 3.95 4.20 1uisA1 SER 171 HB3 0.07 -0.01 0.03 -0.04 3.93 3.98 1uisA1 CYS 172 H 0.07 0.66 0.47 -0.55 8.50 9.16 1uisA1 CYS 172 HA -0.07 0.20 0.86 -0.75 4.58 4.82 1uisA1 CYS 172 HB2 -0.59 0.05 -0.16 -0.04 2.97 2.23 1uisA1 CYS 172 HB3 -0.67 -0.07 -0.28 -0.04 2.97 1.90 1uisA1 SER 173 H -0.02 0.55 0.41 -0.55 8.46 8.86 1uisA1 SER 173 HA -0.13 0.14 0.88 -0.75 4.49 4.63 1uisA1 SER 173 HB2 -0.06 0.14 0.29 -0.04 3.95 4.28 1uisA1 SER 173 HB3 -0.04 -0.04 0.04 -0.04 3.93 3.86 1uisA1 PHE 174 H -0.35 0.59 0.41 -0.55 8.34 8.44 1uisA1 PHE 174 HA -0.01 0.23 0.74 -0.75 4.62 4.82 1uisA1 PHE 174 HB2 -0.05 0.03 -0.06 -0.04 3.15 3.03 1uisA1 PHE 174 HB3 -0.04 -0.06 0.07 -0.04 3.06 2.99 1uisA1 PHE 174 HD2 -0.16 -0.01 -0.43 -0.04 7.28 6.64 1uisA1 PHE 174 HE2 -0.32 0.01 -0.26 -0.04 7.38 6.77 1uisA1 PHE 174 HZ -0.37 0.03 -0.21 -0.04 7.32 6.73 1uisA1 GLU 175 H 0.13 0.40 0.36 -0.55 8.60 8.95 1uisA1 GLU 175 HA -0.19 0.32 1.17 -0.75 4.29 4.83 1uisA1 GLU 175 HB2 0.05 -0.03 0.07 -0.04 2.09 2.14 1uisA1 GLU 175 HB3 -0.02 -0.05 0.19 -0.04 1.99 2.07 1uisA1 GLU 175 HG2 -0.30 0.06 -0.16 -0.04 2.34 1.89 1uisA1 GLU 175 HG3 -0.85 0.07 0.11 -0.04 2.34 1.62 1uisA1 THR 176 H -0.27 0.75 0.41 -0.55 8.28 8.63 1uisA1 THR 176 HA -0.13 0.32 1.18 -0.75 4.39 5.01 1uisA1 THR 176 HB -0.48 -0.08 0.01 -0.04 4.32 3.73 1uisA1 THR 176 HG23 -0.62 0.02 -0.16 -0.04 1.22 0.41 1uisA1 THR 177 H -0.19 0.59 0.36 -0.55 8.28 8.49 1uisA1 THR 177 HA -0.22 0.22 1.00 -0.75 4.39 4.63 1uisA1 THR 177 HB -0.07 -0.05 0.15 -0.04 4.32 4.31 1uisA1 THR 177 HG23 -0.03 0.00 -0.20 -0.04 1.22 0.96 1uisA1 TYR 178 H -0.08 0.94 0.34 -0.55 8.29 8.94 1uisA1 TYR 178 HA 0.26 0.19 0.97 -0.75 4.56 5.23 1uisA1 TYR 178 HB2 -0.48 -0.04 0.19 -0.04 3.06 2.69 1uisA1 TYR 178 HB3 0.15 0.01 -0.01 -0.04 2.98 3.09 1uisA1 TYR 178 HD2 0.09 0.09 -0.15 -0.04 7.15 7.15 1uisA1 TYR 178 HE2 -0.29 -0.00 -0.19 -0.04 6.85 6.32 1uisA1 ARG 179 H 0.37 0.65 0.30 -0.55 8.46 9.24 1uisA1 ARG 179 HA 0.35 0.14 1.03 -0.75 4.34 5.10 1uisA1 ARG 179 HB2 0.16 -0.07 0.07 -0.04 1.90 2.02 1uisA1 ARG 179 HB3 0.15 0.11 -0.01 -0.04 1.80 2.00 1uisA1 ARG 179 HG2 0.10 0.07 -0.24 -0.04 1.67 1.56 1uisA1 ARG 179 HG3 0.10 -0.02 -0.35 -0.04 1.67 1.35 1uisA1 ARG 179 HD2 0.06 -0.03 -0.07 -0.04 3.22 3.13 1uisA1 ARG 179 HD3 0.06 0.04 -0.06 -0.04 3.22 3.21 1uisA1 SER 180 H 0.28 0.18 0.19 -0.55 8.46 8.56 1uisA1 SER 180 HA -0.02 0.12 0.79 -0.75 4.49 4.63 1uisA1 SER 180 HB2 -1.15 0.02 0.06 -0.04 3.95 2.84 1uisA1 SER 180 HB3 -0.20 0.09 0.12 -0.04 3.93 3.89 1uisA1 LYS 181 H -0.05 0.73 0.31 -0.55 8.42 8.85 1uisA1 LYS 181 HA 0.02 0.08 0.58 -0.75 4.32 4.25 1uisA1 LYS 181 HB2 -0.04 0.11 -0.26 -0.04 1.87 1.64 1uisA1 LYS 181 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.75 1uisA1 LYS 181 HG2 0.01 -0.05 -0.11 -0.04 1.46 1.28 1uisA1 LYS 181 HG3 0.01 -0.05 -0.27 -0.04 1.46 1.11 1uisA1 LYS 181 HD2 -0.03 0.34 -0.07 -0.04 1.69 1.88 1uisA1 LYS 181 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.54 1uisA1 LYS 181 HE2 -0.01 -0.07 -0.08 -0.04 2.99 2.79 1uisA1 LYS 181 HE3 -0.03 0.02 -0.14 -0.04 2.99 2.79 1uisA1 LYS 182 H -0.07 0.00 -0.38 -0.55 8.42 7.42 1uisA1 LYS 182 HA 0.03 0.09 0.75 -0.75 4.32 4.44 1uisA1 LYS 182 HB2 -0.07 0.10 0.05 -0.04 1.87 1.91 1uisA1 LYS 182 HB3 -0.11 -0.03 -0.03 -0.04 1.79 1.58 1uisA1 LYS 182 HG2 0.26 0.08 -0.19 -0.04 1.46 1.57 1uisA1 LYS 182 HG3 0.07 -0.14 0.09 -0.04 1.46 1.43 1uisA1 LYS 182 HD2 -0.02 0.04 -0.10 -0.04 1.69 1.57 1uisA1 LYS 182 HD3 0.10 0.19 0.01 -0.04 1.68 1.94 1uisA1 LYS 182 HE2 0.02 -0.16 0.01 -0.04 2.99 2.82 1uisA1 LYS 182 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87 1uisA1 THR 183 H 0.07 0.11 0.11 -0.55 8.28 8.01 1uisA1 THR 183 HA 0.06 0.11 0.43 -0.75 4.39 4.23 1uisA1 THR 183 HB 0.02 -0.02 0.06 -0.04 4.32 4.34 1uisA1 THR 183 HG23 -0.01 -0.07 0.01 -0.04 1.22 1.10 1uisA1 VAL 184 H -0.00 0.15 0.19 -0.55 8.24 8.03 1uisA1 VAL 184 HA -0.49 0.16 0.31 -0.75 4.13 3.36 1uisA1 VAL 184 HB -0.10 -0.06 0.07 -0.04 2.12 1.99 1uisA1 VAL 184 HG13 -0.16 0.01 0.01 -0.04 0.97 0.78 1uisA1 VAL 184 HG23 0.03 0.02 0.14 -0.04 0.95 1.10 1uisA1 GLU 185 H -0.10 0.01 -0.30 -0.55 8.60 7.66 1uisA1 GLU 185 HA -0.17 0.19 0.63 -0.75 4.29 4.19 1uisA1 GLU 185 HB2 -0.06 0.02 0.13 -0.04 2.09 2.14 1uisA1 GLU 185 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.93 1uisA1 GLU 185 HG2 -0.03 -0.00 -0.00 -0.04 2.34 2.26 1uisA1 GLU 185 HG3 -0.05 -0.12 -0.02 -0.04 2.34 2.11 1uisA1 ASN 186 H -0.12 0.65 -0.48 -0.55 8.53 8.04 1uisA1 ASN 186 HA -0.01 0.16 0.85 -0.75 4.76 5.01 1uisA1 ASN 186 HB2 0.09 0.08 0.09 -0.04 2.88 3.10 1uisA1 ASN 186 HB3 0.07 0.02 0.19 -0.04 2.79 3.03 1uisA1 ASN 186 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 1uisA1 ASN 186 HD22 0.01 0.09 0.03 -0.04 7.74 7.82 1uisA1 PHE 187 H -0.28 0.37 -0.27 -0.55 8.34 7.61 1uisA1 PHE 187 HA -0.05 0.04 0.35 -0.75 4.62 4.20 1uisA1 PHE 187 HB2 -0.13 -0.06 0.00 -0.04 3.15 2.93 1uisA1 PHE 187 HB3 -0.11 0.21 -0.21 -0.04 3.06 2.90 1uisA1 PHE 187 HD2 -0.13 0.08 -0.54 -0.04 7.28 6.65 1uisA1 PHE 187 HE2 -0.08 0.04 -0.32 -0.04 7.38 6.99 1uisA1 PHE 187 HZ -0.08 -0.03 -0.06 -0.04 7.32 7.11 1uisA1 LYS 188 H 0.15 0.12 0.05 -0.55 8.42 8.18 1uisA1 LYS 188 HA -0.03 0.12 0.73 -0.75 4.32 4.38 1uisA1 LYS 188 HB2 0.03 -0.02 0.03 -0.04 1.87 1.86 1uisA1 LYS 188 HB3 0.05 -0.05 0.04 -0.04 1.79 1.79 1uisA1 LYS 188 HG2 0.03 0.13 -0.25 -0.04 1.46 1.34 1uisA1 LYS 188 HG3 0.01 -0.01 0.00 -0.04 1.46 1.43 1uisA1 LYS 188 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1uisA1 LYS 188 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.55 1uisA1 LYS 188 HE2 0.03 0.06 -0.06 -0.04 2.99 2.98 1uisA1 LYS 188 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1uisA1 MET 189 H -0.02 0.13 0.15 -0.55 8.47 8.18 1uisA1 MET 189 HA 0.28 0.12 0.54 -0.75 4.52 4.71 1uisA1 MET 189 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 1uisA1 MET 189 HB3 0.03 -0.07 0.14 -0.04 2.03 2.08 1uisA1 MET 189 HG2 0.09 -0.11 0.00 -0.04 2.63 2.57 1uisA1 MET 189 HG3 0.12 0.33 -0.10 -0.04 2.56 2.87 1uisA1 MET 189 HE3 0.25 -0.02 -0.08 -0.04 2.10 2.21 1uisA1 PRO 190 HA 0.03 0.04 0.53 -0.51 4.44 4.53 1uisA1 PRO 190 HB2 -0.19 0.09 0.03 -0.04 2.28 2.17 1uisA1 PRO 190 HB3 -0.10 0.21 0.09 -0.04 2.02 2.18 1uisA1 PRO 190 HG2 0.11 0.02 -0.04 -0.04 2.03 2.07 1uisA1 PRO 190 HG3 0.04 -0.06 0.01 -0.04 2.03 1.98 1uisA1 PRO 190 HD2 0.29 0.02 0.17 -0.04 3.68 4.11 1uisA1 PRO 190 HD3 0.15 0.17 0.07 -0.04 3.65 4.01 1uisA1 GLY 191 H 0.10 0.09 0.13 -0.55 8.43 8.19 1uisA1 GLY 191 HA2 0.15 0.15 0.77 -0.51 4.01 4.57 1uisA1 GLY 191 HA3 0.17 -0.02 0.41 -0.51 4.01 4.06 1uisA1 PHE 192 H 0.31 0.03 0.21 -0.55 8.34 8.34 1uisA1 PHE 192 HA 0.10 0.30 0.73 -0.75 4.62 4.99 1uisA1 PHE 192 HB2 0.02 -0.04 0.22 -0.04 3.15 3.31 1uisA1 PHE 192 HB3 0.06 -0.07 0.21 -0.04 3.06 3.22 1uisA1 PHE 192 HD2 0.01 -0.04 -0.08 -0.04 7.28 7.13 1uisA1 PHE 192 HE2 -0.06 -0.05 -0.05 -0.04 7.38 7.18 1uisA1 PHE 192 HZ -0.10 -0.04 -0.02 -0.04 7.32 7.12 1uisA1 HIS 193 H -0.81 0.65 0.49 -0.55 8.41 8.20 1uisA1 HIS 193 HA -0.32 0.00 0.54 -0.75 4.63 4.10 1uisA1 HIS 193 HB2 -0.40 0.08 0.22 -0.04 3.26 3.12 1uisA1 HIS 193 HB3 -0.27 0.08 -0.16 -0.04 3.20 2.81 1uisA1 HIS 193 HD2 -0.20 0.10 -0.08 -0.04 6.97 6.74 1uisA1 HIS 193 HE1 -0.12 -0.05 -0.15 -0.04 7.75 7.39 1uisA1 PHE 194 H 0.02 0.69 0.43 -0.55 8.34 8.92 1uisA1 PHE 194 HA -0.29 0.28 1.17 -0.75 4.62 5.03 1uisA1 PHE 194 HB2 -0.08 -0.01 -0.08 -0.04 3.15 2.93 1uisA1 PHE 194 HB3 -0.10 -0.00 0.04 -0.04 3.06 2.96 1uisA1 PHE 194 HD2 -0.02 0.08 -0.12 -0.04 7.28 7.17 1uisA1 PHE 194 HE2 0.18 -0.04 -0.02 -0.04 7.38 7.46 1uisA1 PHE 194 HZ 0.31 -0.01 -0.03 -0.04 7.32 7.56 1uisA1 VAL 195 H 0.05 0.52 0.27 -0.55 8.24 8.53 1uisA1 VAL 195 HA -0.12 0.31 0.91 -0.75 4.13 4.48 1uisA1 VAL 195 HB -0.00 -0.11 0.03 -0.04 2.12 2.01 1uisA1 VAL 195 HG13 -0.57 0.01 -0.34 -0.04 0.97 0.03 1uisA1 VAL 195 HG23 -0.09 -0.01 -0.28 -0.04 0.95 0.53 1uisA1 ASP 196 H -0.16 0.60 0.30 -0.55 8.40 8.60 1uisA1 ASP 196 HA -0.03 0.13 0.93 -0.75 4.63 4.90 1uisA1 ASP 196 HB2 -0.15 0.01 0.19 -0.04 2.71 2.72 1uisA1 ASP 196 HB3 -0.10 0.03 0.02 -0.04 2.70 2.61 1uisA1 HIS 197 H 0.08 0.73 0.50 -0.55 8.41 9.17 1uisA1 HIS 197 HA -0.07 0.36 1.14 -0.75 4.63 5.31 1uisA1 HIS 197 HB2 -0.06 -0.07 0.04 -0.04 3.26 3.14 1uisA1 HIS 197 HB3 -0.05 -0.03 -0.08 -0.04 3.20 2.99 1uisA1 HIS 197 HD2 -0.07 0.08 -0.10 -0.04 6.97 6.82 1uisA1 HIS 197 HE1 -0.14 0.02 -0.22 -0.04 7.75 7.37 1uisA1 ARG 198 H 0.07 0.53 0.21 -0.55 8.46 8.71 1uisA1 ARG 198 HA 0.09 0.09 0.77 -0.75 4.34 4.53 1uisA1 ARG 198 HB2 0.05 0.02 -0.06 -0.04 1.90 1.86 1uisA1 ARG 198 HB3 0.12 -0.03 0.22 -0.04 1.80 2.06 1uisA1 ARG 198 HG2 0.12 -0.00 -0.19 -0.04 1.67 1.56 1uisA1 ARG 198 HG3 0.09 0.02 0.03 -0.04 1.67 1.78 1uisA1 ARG 198 HD2 0.09 -0.00 -0.02 -0.04 3.22 3.25 1uisA1 ARG 198 HD3 0.13 -0.02 -0.04 -0.04 3.22 3.25 1uisA1 LEU 199 H 0.11 0.22 -0.00 -0.55 8.37 8.16 1uisA1 LEU 199 HA 0.09 0.26 0.96 -0.75 4.35 4.90 1uisA1 LEU 199 HB2 0.03 -0.02 -0.07 -0.04 1.64 1.54 1uisA1 LEU 199 HB3 0.11 -0.04 0.07 -0.04 1.64 1.73 1uisA1 LEU 199 HG 0.02 -0.06 -0.25 -0.04 1.64 1.30 1uisA1 LEU 199 HD13 0.20 -0.00 -0.29 -0.04 0.93 0.79 1uisA1 LEU 199 HD23 0.05 0.05 -0.20 -0.04 0.89 0.75 1uisA1 GLU 200 H 0.13 0.88 0.38 -0.55 8.60 9.45 1uisA1 GLU 200 HA 0.14 0.12 1.03 -0.75 4.29 4.83 1uisA1 GLU 200 HB2 0.15 0.00 0.02 -0.04 2.09 2.22 1uisA1 GLU 200 HB3 0.09 0.07 -0.04 -0.04 1.99 2.08 1uisA1 GLU 200 HG2 0.11 0.08 -0.12 -0.04 2.34 2.37 1uisA1 GLU 200 HG3 0.14 -0.08 -0.51 -0.04 2.34 1.85 1uisA1 ARG 201 H 0.09 0.14 0.18 -0.55 8.46 8.32 1uisA1 ARG 201 HA 0.04 0.10 0.78 -0.75 4.34 4.50 1uisA1 ARG 201 HB2 0.06 -0.08 0.07 -0.04 1.90 1.90 1uisA1 ARG 201 HB3 0.02 0.02 0.07 -0.04 1.80 1.87 1uisA1 ARG 201 HG2 -0.04 -0.01 -0.19 -0.04 1.67 1.39 1uisA1 ARG 201 HG3 -0.06 0.11 0.13 -0.04 1.67 1.81 1uisA1 ARG 201 HD2 -0.16 0.01 -0.01 -0.04 3.22 3.01 1uisA1 ARG 201 HD3 0.03 -0.06 -0.06 -0.04 3.22 3.08 1uisA1 LEU 202 H -0.02 0.80 0.49 -0.55 8.37 9.09 1uisA1 LEU 202 HA -0.00 0.18 0.91 -0.75 4.35 4.68 1uisA1 LEU 202 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.62 1uisA1 LEU 202 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.55 1uisA1 LEU 202 HG 0.05 0.03 -0.18 -0.04 1.64 1.49 1uisA1 LEU 202 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.75 1uisA1 LEU 202 HD23 -0.03 0.02 -0.17 -0.04 0.89 0.66 1uisA1 GLU 203 H -0.07 0.25 0.38 -0.55 8.60 8.62 1uisA1 GLU 203 HA -0.03 0.22 0.78 -0.75 4.29 4.51 1uisA1 GLU 203 HB2 -0.02 -0.06 -0.04 -0.04 2.09 1.93 1uisA1 GLU 203 HB3 0.02 -0.00 0.09 -0.04 1.99 2.06 1uisA1 GLU 203 HG2 -0.01 -0.10 -0.44 -0.04 2.34 1.74 1uisA1 GLU 203 HG3 0.03 -0.00 -0.09 -0.04 2.34 2.23 1uisA1 GLU 204 H -0.01 0.33 0.22 -0.55 8.60 8.60 1uisA1 GLU 204 HA -0.11 0.35 0.69 -0.75 4.29 4.46 1uisA1 GLU 204 HB2 -0.13 -0.04 0.18 -0.04 2.09 2.05 1uisA1 GLU 204 HB3 -0.13 0.10 -0.13 -0.04 1.99 1.79 1uisA1 GLU 204 HG2 -0.05 -0.01 -0.09 -0.04 2.34 2.16 1uisA1 GLU 204 HG3 -0.05 -0.04 -0.22 -0.04 2.34 1.99 1uisA1 SER 205 H 0.00 0.52 0.33 -0.55 8.46 8.77 1uisA1 SER 205 HA -0.00 0.09 0.59 -0.75 4.49 4.40 1uisA1 SER 205 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1uisA1 SER 205 HB3 0.05 0.12 -0.16 -0.04 3.93 3.90 1uisA1 ASP 206 H -0.01 0.19 0.16 -0.55 8.40 8.20 1uisA1 ASP 206 HA -0.01 0.08 0.37 -0.75 4.63 4.31 1uisA1 ASP 206 HB2 0.01 0.08 0.02 -0.04 2.71 2.78 1uisA1 ASP 206 HB3 -0.00 0.09 0.18 -0.04 2.70 2.92 1uisA1 LYS 207 H -0.03 0.07 -0.03 -0.55 8.42 7.88 1uisA1 LYS 207 HA -0.05 0.04 0.29 -0.75 4.32 3.85 1uisA1 LYS 207 HB2 -0.04 0.18 -0.02 -0.04 1.87 1.95 1uisA1 LYS 207 HB3 -0.06 0.08 0.18 -0.04 1.79 1.95 1uisA1 LYS 207 HG2 -0.04 0.02 0.02 -0.04 1.46 1.43 1uisA1 LYS 207 HG3 -0.03 -0.12 -0.12 -0.04 1.46 1.16 1uisA1 LYS 207 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 1uisA1 LYS 207 HD3 -0.04 0.08 -0.00 -0.04 1.68 1.67 1uisA1 LYS 207 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 1uisA1 LYS 207 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1uisA1 GLU 208 H -0.07 -0.01 -0.23 -0.55 8.60 7.74 1uisA1 GLU 208 HA -0.17 0.00 0.27 -0.75 4.29 3.64 1uisA1 GLU 208 HB2 -0.08 0.24 -0.02 -0.04 2.09 2.19 1uisA1 GLU 208 HB3 -0.18 -0.06 0.15 -0.04 1.99 1.86 1uisA1 GLU 208 HG2 -0.11 0.00 -0.02 -0.04 2.34 2.18 1uisA1 GLU 208 HG3 -0.08 -0.02 -0.27 -0.04 2.34 1.94 1uisA1 MET 209 H -0.03 0.35 -0.50 -0.55 8.47 7.75 1uisA1 MET 209 HA 0.02 0.04 0.68 -0.75 4.52 4.50 1uisA1 MET 209 HB2 0.02 0.09 0.19 -0.04 2.15 2.41 1uisA1 MET 209 HB3 0.05 -0.05 0.18 -0.04 2.03 2.17 1uisA1 MET 209 HG2 0.02 -0.14 0.13 -0.04 2.63 2.61 1uisA1 MET 209 HG3 -0.01 0.23 0.12 -0.04 2.56 2.87 1uisA1 MET 209 HE3 0.05 0.01 0.03 -0.04 2.10 2.16 1uisA1 PHE 210 H -0.00 0.19 -0.15 -0.55 8.34 7.82 1uisA1 PHE 210 HA -0.10 0.39 0.93 -0.75 4.62 5.08 1uisA1 PHE 210 HB2 -0.06 0.03 -0.10 -0.04 3.15 2.98 1uisA1 PHE 210 HB3 -0.08 -0.15 0.04 -0.04 3.06 2.83 1uisA1 PHE 210 HD2 -0.05 -0.02 -0.10 -0.04 7.28 7.06 1uisA1 PHE 210 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.15 1uisA1 PHE 210 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 1uisA1 VAL 211 H -0.78 0.72 0.32 -0.55 8.24 7.95 1uisA1 VAL 211 HA -0.43 0.21 0.96 -0.75 4.13 4.12 1uisA1 VAL 211 HB -0.91 -0.00 -0.02 -0.04 2.12 1.14 1uisA1 VAL 211 HG13 -0.40 -0.00 -0.17 -0.04 0.97 0.36 1uisA1 VAL 211 HG23 -0.96 -0.01 -0.23 -0.04 0.95 -0.29 1uisA1 VAL 212 H -0.27 0.53 0.31 -0.55 8.24 8.26 1uisA1 VAL 212 HA -0.26 0.43 1.23 -0.75 4.13 4.77 1uisA1 VAL 212 HB -0.10 -0.21 0.23 -0.04 2.12 2.00 1uisA1 VAL 212 HG13 -0.04 0.03 -0.09 -0.04 0.97 0.82 1uisA1 VAL 212 HG23 -0.19 -0.00 -0.13 -0.04 0.95 0.59 1uisA1 GLN 213 H -0.10 0.58 0.36 -0.55 8.47 8.76 1uisA1 GLN 213 HA 0.02 0.16 1.11 -0.75 4.36 4.90 1uisA1 GLN 213 HB2 0.00 -0.00 -0.01 -0.04 2.15 2.10 1uisA1 GLN 213 HB3 0.07 0.07 -0.09 -0.04 2.02 2.02 1uisA1 GLN 213 HG2 0.09 -0.02 -0.15 -0.04 2.40 2.28 1uisA1 GLN 213 HG3 -0.02 -0.06 -0.26 -0.04 2.39 2.01 1uisA1 GLN 213 HE21 0.25 0.25 -0.05 -0.04 6.97 7.38 1uisA1 GLN 213 HE22 0.11 0.02 -0.17 -0.04 7.69 7.60 1uisA1 HIS 214 H 0.12 0.68 0.40 -0.55 8.41 9.06 1uisA1 HIS 214 HA -0.01 0.29 1.13 -0.75 4.63 5.28 1uisA1 HIS 214 HB2 -0.01 -0.07 -0.06 -0.04 3.26 3.08 1uisA1 HIS 214 HB3 0.02 -0.00 0.10 -0.04 3.20 3.27 1uisA1 HIS 214 HD2 0.03 -0.05 -0.21 -0.04 6.97 6.70 1uisA1 HIS 214 HE1 -0.03 -0.07 -0.06 -0.04 7.75 7.54 1uisA1 GLU 215 H -0.57 0.60 0.37 -0.55 8.60 8.46 1uisA1 GLU 215 HA -0.02 0.35 1.10 -0.75 4.29 4.96 1uisA1 GLU 215 HB2 -0.01 -0.08 -0.19 -0.04 2.09 1.78 1uisA1 GLU 215 HB3 -0.08 0.01 -0.09 -0.04 1.99 1.79 1uisA1 GLU 215 HG2 0.02 0.09 -0.45 -0.04 2.34 1.95 1uisA1 GLU 215 HG3 0.06 -0.06 -0.19 -0.04 2.34 2.11 1uisA1 HIS 216 H 0.09 0.45 0.33 -0.55 8.41 8.73 1uisA1 HIS 216 HA -0.05 0.42 1.01 -0.75 4.63 5.25 1uisA1 HIS 216 HB2 0.08 -0.05 0.02 -0.04 3.26 3.26 1uisA1 HIS 216 HB3 0.03 -0.08 0.17 -0.04 3.20 3.27 1uisA1 HIS 216 HD2 -0.01 0.21 0.09 -0.04 6.97 7.21 1uisA1 HIS 216 HE1 0.03 -0.06 -0.04 -0.04 7.75 7.63 1uisA1 ALA 217 H 0.14 0.72 0.38 -0.55 8.40 9.08 1uisA1 ALA 217 HA -0.27 0.35 1.01 -0.75 4.34 4.68 1uisA1 ALA 217 HB3 -0.24 0.00 -0.05 -0.04 1.41 1.08 1uisA1 VAL 218 H -0.29 0.49 0.29 -0.55 8.24 8.18 1uisA1 VAL 218 HA -0.17 0.23 1.10 -0.75 4.13 4.53 1uisA1 VAL 218 HB -0.17 -0.11 0.08 -0.04 2.12 1.88 1uisA1 VAL 218 HG13 -0.07 0.03 -0.14 -0.04 0.97 0.74 1uisA1 VAL 218 HG23 -0.18 -0.00 -0.23 -0.04 0.95 0.50 1uisA1 ALA 219 H -0.33 0.77 0.31 -0.55 8.40 8.60 1uisA1 ALA 219 HA -0.14 0.20 0.94 -0.75 4.34 4.58 1uisA1 ALA 219 HB3 -0.43 -0.02 0.08 -0.04 1.41 1.00 1uisA1 LYS 220 H -0.05 0.72 0.42 -0.55 8.42 8.96 1uisA1 LYS 220 HA -0.22 0.05 0.42 -0.75 4.32 3.82 1uisA1 LYS 220 HB2 0.03 0.06 0.10 -0.04 1.87 2.02 1uisA1 LYS 220 HB3 -0.03 0.05 0.06 -0.04 1.79 1.83 1uisA1 LYS 220 HG2 -0.04 -0.04 -0.20 -0.04 1.46 1.14 1uisA1 LYS 220 HG3 -0.08 0.03 -0.81 -0.04 1.46 0.56 1uisA1 LYS 220 HD2 -0.03 -0.07 -0.18 -0.04 1.69 1.37 1uisA1 LYS 220 HD3 0.05 -0.04 -0.28 -0.04 1.68 1.37 1uisA1 LYS 220 HE2 0.01 0.41 -0.12 -0.04 2.99 3.25 1uisA1 LYS 220 HE3 -0.05 -0.06 -0.10 -0.04 2.99 2.74 1uisA1 PHE 221 H 0.16 0.13 0.12 -0.55 8.34 8.20 1uisA1 PHE 221 HA 0.31 0.13 0.86 -0.75 4.62 5.16 1uisA1 PHE 221 HB2 0.10 0.03 0.03 -0.04 3.15 3.27 1uisA1 PHE 221 HB3 0.17 0.01 0.14 -0.04 3.06 3.34 1uisA1 PHE 221 HD2 0.13 -0.00 0.05 -0.04 7.28 7.42 1uisA1 PHE 221 HE2 0.08 -0.07 0.00 -0.04 7.38 7.35 1uisA1 PHE 221 HZ 0.04 0.14 -0.07 -0.04 7.32 7.38 1uisA1 CYS 222 H 0.48 0.12 0.12 -0.55 8.50 8.67 1uisA1 CYS 222 HA -0.13 0.00 0.39 -0.75 4.58 4.08 1uisA1 CYS 222 HB2 0.19 0.01 0.13 -0.04 2.97 3.26 1uisA1 CYS 222 HB3 0.16 0.14 0.12 -0.04 2.97 3.35 1uisA1 ASP 223 H -0.07 0.08 0.16 -0.55 8.40 8.02 1uisA1 ASP 223 HA 0.02 0.10 0.33 -0.75 4.63 4.33 1uisA1 ASP 223 HB2 -0.04 -0.06 0.08 -0.04 2.71 2.65 1uisA1 ASP 223 HB3 -0.01 0.01 0.00 -0.04 2.70 2.66 1uisA1 LEU 224 H -0.00 -0.04 -0.31 -0.55 8.37 7.48 1uisA1 LEU 224 HA 0.01 0.12 0.52 -0.75 4.35 4.24 1uisA1 LEU 224 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 1uisA1 LEU 224 HB3 0.01 0.01 -0.02 -0.04 1.64 1.59 1uisA1 LEU 224 HG -0.02 -0.08 0.01 -0.04 1.64 1.51 1uisA1 LEU 224 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 1uisA1 LEU 224 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 1uisA1 PRO 225 HA 0.02 0.11 0.12 -0.51 4.44 4.18 1uisA1 PRO 225 HB2 0.00 -0.01 0.05 -0.04 2.28 2.29 1uisA1 PRO 225 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1uisA1 PRO 225 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 1uisA1 PRO 225 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1uisA1 PRO 225 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 1uisA1 PRO 225 HD3 0.01 0.28 0.33 -0.04 3.65 4.23