============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 3 1.000 -27.227 -18.704 12.585 -99.200 -91.000 PHE 9 1.000 -31.573 -12.379 18.992 -99.200 -91.000 TYR 33 0.840 -44.188 -8.737 18.387 -99.200 -91.000 PHE 36 1.000 -39.971 -17.670 24.709 -99.200 -91.000 PHE 42 1.000 -26.732 -12.123 28.632 -99.200 -91.000 PHE 43 1.000 -23.917 -19.280 27.712 -99.200 -91.000 TYR 44 0.840 -20.937 -8.987 25.005 -99.200 -91.000 PHE 49 1.000 -13.751 -5.220 20.258 -99.200 -91.000 HIS 54 0.900 -9.619 2.807 15.521 -99.200 -91.000 TYR 57 0.840 -21.859 3.500 27.413 -99.200 -91.000 HIS 59 0.900 -20.337 -3.427 22.725 -99.200 -91.000 PHE 62 1.000 -15.536 -8.778 29.822 -99.200 -91.000 PHE 68 1.000 -25.417 -1.569 28.029 -99.200 -91.000 PHE 73 1.000 -29.207 -9.669 32.105 -99.200 -91.000 TYR 79 0.840 -16.495 -16.570 34.772 -99.200 -91.000 TRP 89 1.040 -14.108 -15.946 23.869 -99.200 -91.000 TRP6 89 1.020 -15.371 -17.239 25.387 -99.200 -91.000 TYR 90 0.840 -11.668 -9.323 27.460 -99.200 -91.000 TYR 92 0.840 -22.218 -9.942 32.492 -99.200 -91.000 PHE 96 1.000 -30.368 -17.102 35.386 -99.200 -91.000 PHE 115 1.000 -12.672 -16.521 1.244 -99.200 -91.000 TYR 116 0.840 -9.259 -8.655 -1.462 -99.200 -91.000 PHE 146 1.000 -20.711 -8.265 3.320 -99.200 -91.000 TYR 151 0.840 -17.999 -16.516 2.105 -99.200 -91.000 TYR 162 0.840 -25.310 -22.015 15.484 -99.200 -91.000 TRP 163 1.040 -22.412 -24.901 8.670 -99.200 -91.000 TRP6 163 1.020 -20.730 -24.704 7.018 -99.200 -91.000 HIS 166 0.900 -20.179 -13.591 9.674 -99.200 -91.000 PHE 173 1.000 -8.096 -4.163 7.973 -99.200 -91.000 TYR 175 0.840 -11.347 -12.373 13.664 -99.200 -91.000 PHE 178 1.000 -16.443 -23.696 11.705 -99.200 -91.000 TYR 187 0.840 -16.730 -30.110 18.839 -99.200 -91.000 PHE 198 1.000 -11.648 -20.168 6.422 -99.200 -91.000 PHE 203 1.000 -5.678 -22.415 15.404 -99.200 -91.000 PHE 208 1.000 -19.122 -21.305 26.448 -99.200 -91.000 PHE 216 1.000 -1.296 -23.454 12.975 -99.200 -91.000 PHE 226 1.000 -17.881 -20.442 32.256 -99.200 -91.000 TYR 229 0.840 -23.925 -22.401 31.696 -99.200 -91.000 PHE 231 1.000 -14.407 -21.271 27.195 -99.200 -91.000 PHE 233 1.000 -8.342 -18.727 24.937 -99.200 -91.000 PHE 236 1.000 -3.668 -24.906 19.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h0wA1 SER 69 HA -0.08 -0.06 0.15 -0.75 4.49 3.75 3h0wA1 SER 69 HB2 0.13 -0.04 -0.11 -0.04 3.95 3.89 3h0wA1 SER 69 HB3 -0.24 -0.02 0.02 -0.04 3.93 3.65 3h0wA1 MET 70 H -0.33 0.23 0.10 -0.55 8.47 7.91 3h0wA1 MET 70 HA -0.23 0.34 0.88 -0.75 4.52 4.76 3h0wA1 MET 70 HB2 -0.12 0.01 -0.10 -0.04 2.15 1.91 3h0wA1 MET 70 HB3 -0.15 -0.07 0.07 -0.04 2.03 1.84 3h0wA1 MET 70 HG2 -0.17 -0.04 -0.22 -0.04 2.63 2.16 3h0wA1 MET 70 HG3 -0.51 0.14 0.08 -0.04 2.56 2.23 3h0wA1 MET 70 HE3 0.04 -0.01 -0.07 -0.04 2.10 2.02 3h0wA1 PHE 71 H -0.17 0.57 0.28 -0.55 8.34 8.47 3h0wA1 PHE 71 HA -0.14 0.16 0.91 -0.75 4.62 4.80 3h0wA1 PHE 71 HB2 -0.37 -0.06 0.05 -0.04 3.15 2.73 3h0wA1 PHE 71 HB3 -0.24 0.03 -0.08 -0.04 3.06 2.72 3h0wA1 PHE 71 HD2 -0.19 0.01 -0.15 -0.04 7.28 6.90 3h0wA1 PHE 71 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.26 3h0wA1 PHE 71 HZ 0.01 0.06 0.02 -0.04 7.32 7.37 3h0wA1 VAL 72 H 0.04 0.23 0.09 -0.55 8.24 8.05 3h0wA1 VAL 72 HA 0.13 0.25 1.09 -0.75 4.13 4.84 3h0wA1 VAL 72 HB 0.07 -0.04 0.12 -0.04 2.12 2.23 3h0wA1 VAL 72 HG13 0.15 0.02 -0.08 -0.04 0.97 1.01 3h0wA1 VAL 72 HG23 0.15 -0.01 -0.20 -0.04 0.95 0.86 3h0wA1 SER 73 H 0.11 0.61 0.21 -0.55 8.46 8.84 3h0wA1 SER 73 HA 0.08 0.21 0.82 -0.75 4.49 4.85 3h0wA1 SER 73 HB2 0.07 -0.06 0.20 -0.04 3.95 4.12 3h0wA1 SER 73 HB3 0.06 0.06 -0.03 -0.04 3.93 3.98 3h0wA1 LYS 74 H 0.09 0.12 0.15 -0.55 8.42 8.22 3h0wA1 LYS 74 HA 0.13 0.12 0.37 -0.75 4.32 4.19 3h0wA1 LYS 74 HB2 0.09 0.01 0.16 -0.04 1.87 2.09 3h0wA1 LYS 74 HB3 0.09 -0.08 0.16 -0.04 1.79 1.93 3h0wA1 LYS 74 HG2 0.19 0.04 -0.16 -0.04 1.46 1.49 3h0wA1 LYS 74 HG3 0.13 0.03 0.06 -0.04 1.46 1.64 3h0wA1 LYS 74 HD2 0.08 -0.01 0.03 -0.04 1.69 1.75 3h0wA1 LYS 74 HD3 0.09 -0.02 0.01 -0.04 1.68 1.71 3h0wA1 LYS 74 HE2 0.08 -0.01 0.00 -0.04 2.99 3.01 3h0wA1 LYS 74 HE3 0.13 0.02 -0.02 -0.04 2.99 3.08 3h0wA1 ARG 75 H 0.07 -0.04 -0.04 -0.55 8.46 7.90 3h0wA1 ARG 75 HA -0.05 0.31 0.94 -0.75 4.34 4.79 3h0wA1 ARG 75 HB2 -0.03 -0.04 0.01 -0.04 1.90 1.80 3h0wA1 ARG 75 HB3 -0.24 0.00 0.13 -0.04 1.80 1.65 3h0wA1 ARG 75 HG2 0.02 0.13 -0.09 -0.04 1.67 1.69 3h0wA1 ARG 75 HG3 0.11 -0.09 -0.24 -0.04 1.67 1.41 3h0wA1 ARG 75 HD2 -0.11 -0.00 0.00 -0.04 3.22 3.07 3h0wA1 ARG 75 HD3 0.09 0.03 -0.03 -0.04 3.22 3.27 3h0wA1 ARG 76 H 0.07 -0.04 -0.12 -0.55 8.46 7.82 3h0wA1 ARG 76 HA 0.06 0.24 1.01 -0.75 4.34 4.89 3h0wA1 ARG 76 HB2 0.04 -0.00 -0.06 -0.04 1.90 1.83 3h0wA1 ARG 76 HB3 0.04 -0.07 0.01 -0.04 1.80 1.73 3h0wA1 ARG 76 HG2 0.01 0.06 -0.34 -0.04 1.67 1.37 3h0wA1 ARG 76 HG3 0.04 0.03 -0.03 -0.04 1.67 1.67 3h0wA1 ARG 76 HD2 -0.02 0.02 -0.13 -0.04 3.22 3.04 3h0wA1 ARG 76 HD3 0.03 -0.00 -0.08 -0.04 3.22 3.13 3h0wA1 PHE 77 H 0.18 0.25 0.17 -0.55 8.34 8.38 3h0wA1 PHE 77 HA 0.04 0.30 1.01 -0.75 4.62 5.22 3h0wA1 PHE 77 HB2 0.06 0.04 -0.10 -0.04 3.15 3.10 3h0wA1 PHE 77 HB3 0.05 -0.03 0.08 -0.04 3.06 3.12 3h0wA1 PHE 77 HD2 0.05 -0.01 -0.11 -0.04 7.28 7.17 3h0wA1 PHE 77 HE2 0.04 -0.03 -0.12 -0.04 7.38 7.23 3h0wA1 PHE 77 HZ 0.03 -0.02 -0.10 -0.04 7.32 7.19 3h0wA1 ILE 78 H -0.50 0.62 0.27 -0.55 8.25 8.10 3h0wA1 ILE 78 HA -0.16 0.17 0.88 -0.75 4.18 4.32 3h0wA1 ILE 78 HB -0.13 -0.09 0.09 -0.04 1.89 1.72 3h0wA1 ILE 78 HG12 -0.11 0.07 -0.12 -0.04 1.49 1.29 3h0wA1 ILE 78 HG13 -0.15 -0.07 -0.44 -0.04 1.21 0.51 3h0wA1 ILE 78 HG23 -0.09 0.01 -0.22 -0.04 0.93 0.59 3h0wA1 ILE 78 HD13 -0.52 -0.00 -0.14 -0.04 0.88 0.18 3h0wA1 LEU 79 H -0.13 0.28 0.10 -0.55 8.37 8.07 3h0wA1 LEU 79 HA -0.20 0.29 0.94 -0.75 4.35 4.63 3h0wA1 LEU 79 HB2 -0.20 -0.00 -0.10 -0.04 1.64 1.29 3h0wA1 LEU 79 HB3 0.11 -0.05 0.08 -0.04 1.64 1.74 3h0wA1 LEU 79 HG 0.05 -0.05 -0.24 -0.04 1.64 1.36 3h0wA1 LEU 79 HD13 -0.01 0.05 -0.02 -0.04 0.93 0.92 3h0wA1 LEU 79 HD23 0.23 -0.01 -0.07 -0.04 0.89 1.00 3h0wA1 LYS 80 H -0.05 0.90 0.23 -0.55 8.42 8.94 3h0wA1 LYS 80 HA 0.01 0.06 0.85 -0.75 4.32 4.48 3h0wA1 LYS 80 HB2 0.04 -0.08 -0.15 -0.04 1.87 1.64 3h0wA1 LYS 80 HB3 0.01 0.15 0.09 -0.04 1.79 2.00 3h0wA1 LYS 80 HG2 -0.02 0.01 -0.19 -0.04 1.46 1.21 3h0wA1 LYS 80 HG3 0.04 -0.01 0.00 -0.04 1.46 1.46 3h0wA1 LYS 80 HD2 0.12 -0.03 -0.12 -0.04 1.69 1.62 3h0wA1 LYS 80 HD3 0.14 0.00 -0.12 -0.04 1.68 1.66 3h0wA1 LYS 80 HE2 0.13 -0.01 -0.09 -0.04 2.99 2.98 3h0wA1 LYS 80 HE3 0.11 0.00 -0.08 -0.04 2.99 2.99 3h0wA1 THR 81 H -0.01 0.19 0.14 -0.55 8.28 8.05 3h0wA1 THR 81 HA -0.09 0.25 0.92 -0.75 4.39 4.72 3h0wA1 THR 81 HB -0.05 -0.02 0.03 -0.04 4.32 4.24 3h0wA1 THR 81 HG23 -0.02 0.01 -0.27 -0.04 1.22 0.91 3h0wA1 CYS 82 H -0.09 0.12 0.09 -0.55 8.50 8.07 3h0wA1 CYS 82 HA -0.04 0.27 0.85 -0.75 4.58 4.91 3h0wA1 CYS 82 HB2 -0.06 -0.16 0.20 -0.04 2.97 2.92 3h0wA1 CYS 82 HB3 -0.04 0.09 -0.12 -0.04 2.97 2.85 3h0wA1 GLY 83 H -0.09 0.14 0.13 -0.55 8.43 8.06 3h0wA1 GLY 83 HA2 -0.12 0.06 0.35 -0.51 4.01 3.79 3h0wA1 GLY 83 HA3 -0.10 0.00 0.42 -0.51 4.01 3.82 3h0wA1 THR 84 H -0.10 0.11 0.16 -0.55 8.28 7.90 3h0wA1 THR 84 HA -0.16 0.22 0.79 -0.75 4.39 4.49 3h0wA1 THR 84 HB -0.08 0.01 0.18 -0.04 4.32 4.39 3h0wA1 THR 84 HG23 -0.09 0.00 -0.10 -0.04 1.22 0.99 3h0wA1 THR 85 H -0.10 0.42 -0.19 -0.55 8.28 7.86 3h0wA1 THR 85 HA -0.05 0.02 0.37 -0.75 4.39 3.97 3h0wA1 THR 85 HB -0.05 -0.06 -0.08 -0.04 4.32 4.10 3h0wA1 THR 85 HG23 -0.06 0.01 0.04 -0.04 1.22 1.17 3h0wA1 LEU 86 H -0.02 0.16 0.04 -0.55 8.37 8.00 3h0wA1 LEU 86 HA 0.08 0.19 0.70 -0.75 4.35 4.57 3h0wA1 LEU 86 HB2 0.01 -0.02 0.20 -0.04 1.64 1.79 3h0wA1 LEU 86 HB3 0.01 -0.00 0.12 -0.04 1.64 1.73 3h0wA1 LEU 86 HG 0.00 0.00 -0.00 -0.04 1.64 1.60 3h0wA1 LEU 86 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 3h0wA1 LEU 86 HD23 0.04 0.07 -0.21 -0.04 0.89 0.75 3h0wA1 LEU 87 H -0.14 0.36 -0.26 -0.55 8.37 7.79 3h0wA1 LEU 87 HA 0.05 0.07 0.24 -0.75 4.35 3.95 3h0wA1 LEU 87 HB2 0.00 0.05 -0.00 -0.04 1.64 1.64 3h0wA1 LEU 87 HB3 0.08 -0.00 0.05 -0.04 1.64 1.72 3h0wA1 LEU 87 HG 0.12 -0.03 -0.05 -0.04 1.64 1.64 3h0wA1 LEU 87 HD13 0.11 0.06 -0.04 -0.04 0.93 1.01 3h0wA1 LEU 87 HD23 0.27 -0.00 -0.29 -0.04 0.89 0.83 3h0wA1 LEU 88 H 0.36 0.14 -0.17 -0.55 8.37 8.15 3h0wA1 LEU 88 HA 0.01 0.06 0.37 -0.75 4.35 4.05 3h0wA1 LEU 88 HB2 -0.75 0.02 0.01 -0.04 1.64 0.87 3h0wA1 LEU 88 HB3 -0.60 0.04 0.03 -0.04 1.64 1.06 3h0wA1 LEU 88 HG -0.25 -0.02 -0.01 -0.04 1.64 1.31 3h0wA1 LEU 88 HD13 -0.69 0.02 -0.02 -0.04 0.93 0.19 3h0wA1 LEU 88 HD23 -0.30 0.01 -0.02 -0.04 0.89 0.54 3h0wA1 LYS 89 H -0.02 0.42 -0.46 -0.55 8.42 7.80 3h0wA1 LYS 89 HA 0.10 0.05 0.44 -0.75 4.32 4.16 3h0wA1 LYS 89 HB2 0.02 0.23 0.10 -0.04 1.87 2.17 3h0wA1 LYS 89 HB3 0.04 -0.02 0.10 -0.04 1.79 1.87 3h0wA1 LYS 89 HG2 0.03 -0.02 0.02 -0.04 1.46 1.45 3h0wA1 LYS 89 HG3 -0.09 -0.04 0.03 -0.04 1.46 1.32 3h0wA1 LYS 89 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 3h0wA1 LYS 89 HD3 0.04 -0.02 0.03 -0.04 1.68 1.69 3h0wA1 LYS 89 HE2 0.10 -0.03 -0.01 -0.04 2.99 3.00 3h0wA1 LYS 89 HE3 0.04 0.11 0.02 -0.04 2.99 3.11 3h0wA1 ALA 90 H 0.07 0.53 -0.37 -0.55 8.40 8.09 3h0wA1 ALA 90 HA 0.06 0.12 0.68 -0.75 4.34 4.44 3h0wA1 ALA 90 HB3 0.10 0.02 0.05 -0.04 1.41 1.54 3h0wA1 LEU 91 H 0.12 0.33 -0.17 -0.55 8.37 8.11 3h0wA1 LEU 91 HA 0.13 0.03 0.30 -0.75 4.35 4.06 3h0wA1 LEU 91 HB2 0.21 -0.02 0.12 -0.04 1.64 1.91 3h0wA1 LEU 91 HB3 0.16 0.07 0.15 -0.04 1.64 1.98 3h0wA1 LEU 91 HG 0.09 0.02 -0.24 -0.04 1.64 1.46 3h0wA1 LEU 91 HD13 0.41 -0.01 -0.02 -0.04 0.93 1.27 3h0wA1 LEU 91 HD23 0.30 0.00 -0.04 -0.04 0.89 1.11 3h0wA1 VAL 92 H 0.05 0.19 -0.06 -0.55 8.24 7.87 3h0wA1 VAL 92 HA -0.03 0.05 0.39 -0.75 4.13 3.79 3h0wA1 VAL 92 HB -0.00 0.06 0.05 -0.04 2.12 2.19 3h0wA1 VAL 92 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.79 3h0wA1 VAL 92 HG23 -0.12 0.01 0.03 -0.04 0.95 0.83 3h0wA1 PRO 93 HA 0.01 0.02 0.43 -0.51 4.44 4.39 3h0wA1 PRO 93 HB2 0.02 0.11 0.04 -0.04 2.28 2.40 3h0wA1 PRO 93 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 3h0wA1 PRO 93 HG2 0.03 0.16 0.09 -0.04 2.03 2.28 3h0wA1 PRO 93 HG3 0.02 -0.02 0.02 -0.04 2.03 2.02 3h0wA1 PRO 93 HD2 0.05 0.07 -0.53 -0.04 3.68 3.22 3h0wA1 PRO 93 HD3 0.03 0.02 -0.01 -0.04 3.65 3.66 3h0wA1 LEU 94 H -0.00 0.60 -0.22 -0.55 8.37 8.21 3h0wA1 LEU 94 HA -0.12 -0.02 0.41 -0.75 4.35 3.86 3h0wA1 LEU 94 HB2 -0.17 0.01 0.06 -0.04 1.64 1.49 3h0wA1 LEU 94 HB3 -0.02 0.18 0.18 -0.04 1.64 1.94 3h0wA1 LEU 94 HG -0.14 -0.01 -0.36 -0.04 1.64 1.09 3h0wA1 LEU 94 HD13 -0.88 -0.02 -0.03 -0.04 0.93 -0.04 3h0wA1 LEU 94 HD23 -0.11 -0.01 -0.08 -0.04 0.89 0.65 3h0wA1 LEU 95 H 0.02 0.58 -0.05 -0.55 8.37 8.37 3h0wA1 LEU 95 HA 0.06 0.01 0.36 -0.75 4.35 4.03 3h0wA1 LEU 95 HB2 0.02 0.11 0.11 -0.04 1.64 1.84 3h0wA1 LEU 95 HB3 0.06 -0.01 0.01 -0.04 1.64 1.66 3h0wA1 LEU 95 HG 0.09 0.25 0.03 -0.04 1.64 1.97 3h0wA1 LEU 95 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 3h0wA1 LEU 95 HD23 0.18 -0.02 -0.08 -0.04 0.89 0.92 3h0wA1 LYS 96 H 0.02 0.40 -0.31 -0.55 8.42 7.97 3h0wA1 LYS 96 HA 0.02 0.04 0.43 -0.75 4.32 4.06 3h0wA1 LYS 96 HB2 0.01 0.05 0.11 -0.04 1.87 1.99 3h0wA1 LYS 96 HB3 0.02 0.13 0.16 -0.04 1.79 2.07 3h0wA1 LYS 96 HG2 0.02 -0.04 -0.11 -0.04 1.46 1.29 3h0wA1 LYS 96 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 3h0wA1 LYS 96 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 3h0wA1 LYS 96 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 3h0wA1 LYS 96 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3h0wA1 LYS 96 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3h0wA1 LEU 97 H 0.03 0.56 -0.04 -0.55 8.37 8.38 3h0wA1 LEU 97 HA 0.20 -0.02 0.46 -0.75 4.35 4.24 3h0wA1 LEU 97 HB2 -0.01 0.14 0.18 -0.04 1.64 1.91 3h0wA1 LEU 97 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 3h0wA1 LEU 97 HG 0.03 0.20 0.09 -0.04 1.64 1.92 3h0wA1 LEU 97 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 3h0wA1 LEU 97 HD23 0.12 -0.02 0.01 -0.04 0.89 0.95 3h0wA1 ALA 98 H 0.05 0.61 -0.15 -0.55 8.40 8.37 3h0wA1 ALA 98 HA 0.14 -0.03 0.38 -0.75 4.34 4.08 3h0wA1 ALA 98 HB3 0.18 0.03 0.07 -0.04 1.41 1.65 3h0wA1 ARG 99 H 0.07 0.36 -0.32 -0.55 8.46 8.02 3h0wA1 ARG 99 HA 0.06 0.15 0.48 -0.75 4.34 4.27 3h0wA1 ARG 99 HB2 0.05 0.11 0.15 -0.04 1.90 2.18 3h0wA1 ARG 99 HB3 0.03 0.02 0.22 -0.04 1.80 2.03 3h0wA1 ARG 99 HG2 0.00 -0.04 -0.23 -0.04 1.67 1.36 3h0wA1 ARG 99 HG3 0.03 -0.00 -0.06 -0.04 1.67 1.59 3h0wA1 ARG 99 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 3h0wA1 ARG 99 HD3 0.02 0.01 -0.00 -0.04 3.22 3.20 3h0wA1 ASP 100 H 0.02 0.68 0.10 -0.55 8.40 8.65 3h0wA1 ASP 100 HA -0.08 0.03 0.38 -0.75 4.63 4.20 3h0wA1 ASP 100 HB2 -0.03 0.01 0.17 -0.04 2.71 2.82 3h0wA1 ASP 100 HB3 -0.25 -0.05 0.00 -0.04 2.70 2.36 3h0wA1 TYR 101 H 0.16 0.59 0.02 -0.55 8.29 8.51 3h0wA1 TYR 101 HA -0.04 0.13 0.77 -0.75 4.56 4.66 3h0wA1 TYR 101 HB2 -0.02 0.14 0.14 -0.04 3.06 3.28 3h0wA1 TYR 101 HB3 -0.03 -0.03 -0.02 -0.04 2.98 2.86 3h0wA1 TYR 101 HD2 -0.01 0.04 0.07 -0.04 7.15 7.21 3h0wA1 TYR 101 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.77 3h0wA1 SER 102 H 0.02 0.22 -0.01 -0.55 8.46 8.14 3h0wA1 SER 102 HA -0.18 0.15 0.79 -0.75 4.49 4.50 3h0wA1 SER 102 HB2 -0.32 0.14 0.19 -0.04 3.95 3.92 3h0wA1 SER 102 HB3 -0.82 -0.02 0.14 -0.04 3.93 3.18 3h0wA1 GLY 103 H -0.11 0.31 -0.14 -0.55 8.43 7.94 3h0wA1 GLY 103 HA2 -0.07 0.13 0.33 -0.51 4.01 3.89 3h0wA1 GLY 103 HA3 -0.14 0.03 0.53 -0.51 4.01 3.91 3h0wA1 PHE 104 H -0.11 0.43 -0.08 -0.55 8.34 8.03 3h0wA1 PHE 104 HA 0.02 0.02 0.64 -0.75 4.62 4.55 3h0wA1 PHE 104 HB2 0.04 -0.00 -0.01 -0.04 3.15 3.13 3h0wA1 PHE 104 HB3 0.03 0.00 -0.01 -0.04 3.06 3.04 3h0wA1 PHE 104 HD2 0.03 -0.05 0.01 -0.04 7.28 7.24 3h0wA1 PHE 104 HE2 0.04 0.03 0.05 -0.04 7.38 7.46 3h0wA1 PHE 104 HZ 0.04 0.01 0.00 -0.04 7.32 7.34 3h0wA1 ASP 105 H 0.16 0.10 0.21 -0.55 8.40 8.31 3h0wA1 ASP 105 HA 0.08 0.22 0.86 -0.75 4.63 5.04 3h0wA1 ASP 105 HB2 0.04 -0.03 0.10 -0.04 2.71 2.79 3h0wA1 ASP 105 HB3 0.05 0.06 -0.07 -0.04 2.70 2.70 3h0wA1 SER 106 H 0.09 0.11 0.08 -0.55 8.46 8.19 3h0wA1 SER 106 HA 0.04 0.21 0.80 -0.75 4.49 4.79 3h0wA1 SER 106 HB2 -0.07 0.03 0.02 -0.04 3.95 3.89 3h0wA1 SER 106 HB3 0.00 0.06 -0.14 -0.04 3.93 3.81 3h0wA1 ILE 107 H -0.02 0.21 0.09 -0.55 8.25 7.98 3h0wA1 ILE 107 HA -0.02 0.16 0.86 -0.75 4.18 4.43 3h0wA1 ILE 107 HB 0.15 -0.00 0.03 -0.04 1.89 2.03 3h0wA1 ILE 107 HG12 0.13 0.07 -0.11 -0.04 1.49 1.54 3h0wA1 ILE 107 HG13 0.13 -0.03 -0.25 -0.04 1.21 1.03 3h0wA1 ILE 107 HG23 0.14 -0.00 -0.31 -0.04 0.93 0.72 3h0wA1 ILE 107 HD13 0.24 0.00 -0.10 -0.04 0.88 0.98 3h0wA1 GLN 108 H -0.08 0.19 0.15 -0.55 8.47 8.19 3h0wA1 GLN 108 HA -0.23 0.10 0.57 -0.75 4.36 4.06 3h0wA1 GLN 108 HB2 -0.09 0.02 0.08 -0.04 2.15 2.13 3h0wA1 GLN 108 HB3 -0.04 0.00 0.15 -0.04 2.02 2.10 3h0wA1 GLN 108 HG2 0.03 -0.01 -0.20 -0.04 2.40 2.18 3h0wA1 GLN 108 HG3 -0.03 -0.00 0.04 -0.04 2.39 2.35 3h0wA1 GLN 108 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 3h0wA1 GLN 108 HE22 0.06 -0.01 -0.06 -0.04 7.69 7.64 3h0wA1 SER 109 H 0.03 0.22 0.11 -0.55 8.46 8.27 3h0wA1 SER 109 HA 0.16 0.13 0.53 -0.75 4.49 4.54 3h0wA1 SER 109 HB2 -0.10 -0.02 0.04 -0.04 3.95 3.82 3h0wA1 SER 109 HB3 0.19 0.12 -0.11 -0.04 3.93 4.08 3h0wA1 PHE 110 H -0.26 0.23 0.18 -0.55 8.34 7.93 3h0wA1 PHE 110 HA -0.12 0.18 0.86 -0.75 4.62 4.79 3h0wA1 PHE 110 HB2 -0.15 0.05 -0.21 -0.04 3.15 2.80 3h0wA1 PHE 110 HB3 -0.27 -0.10 0.01 -0.04 3.06 2.67 3h0wA1 PHE 110 HD2 0.01 -0.03 -0.24 -0.04 7.28 6.97 3h0wA1 PHE 110 HE2 0.26 -0.01 -0.15 -0.04 7.38 7.45 3h0wA1 PHE 110 HZ 0.19 -0.02 -0.10 -0.04 7.32 7.34 3h0wA1 PHE 111 H -0.49 0.29 0.14 -0.55 8.34 7.72 3h0wA1 PHE 111 HA -0.10 0.28 0.98 -0.75 4.62 5.03 3h0wA1 PHE 111 HB2 -0.24 0.00 0.04 -0.04 3.15 2.91 3h0wA1 PHE 111 HB3 -0.22 0.01 -0.06 -0.04 3.06 2.74 3h0wA1 PHE 111 HD2 -0.27 0.03 -0.12 -0.04 7.28 6.88 3h0wA1 PHE 111 HE2 -0.47 -0.01 -0.13 -0.04 7.38 6.73 3h0wA1 PHE 111 HZ -1.12 -0.01 -0.13 -0.04 7.32 6.02 3h0wA1 TYR 112 H 0.18 0.73 0.33 -0.55 8.29 8.98 3h0wA1 TYR 112 HA -0.06 0.17 0.87 -0.75 4.56 4.79 3h0wA1 TYR 112 HB2 0.05 0.01 0.00 -0.04 3.06 3.09 3h0wA1 TYR 112 HB3 0.24 -0.03 0.14 -0.04 2.98 3.29 3h0wA1 TYR 112 HD2 0.14 -0.01 -0.06 -0.04 7.15 7.18 3h0wA1 TYR 112 HE2 0.14 -0.04 -0.09 -0.04 6.85 6.82 3h0wA1 SER 113 H -0.54 0.28 0.16 -0.55 8.46 7.82 3h0wA1 SER 113 HA -0.63 0.22 0.82 -0.75 4.49 4.15 3h0wA1 SER 113 HB2 -1.07 0.08 0.09 -0.04 3.95 3.01 3h0wA1 SER 113 HB3 -0.40 -0.06 -0.19 -0.04 3.93 3.25 3h0wA1 ARG 114 H -0.80 0.55 0.31 -0.55 8.46 7.97 3h0wA1 ARG 114 HA -0.06 0.03 0.45 -0.75 4.34 4.00 3h0wA1 ARG 114 HB2 -0.20 0.05 0.14 -0.04 1.90 1.85 3h0wA1 ARG 114 HB3 -0.26 0.16 -0.03 -0.04 1.80 1.63 3h0wA1 ARG 114 HG2 -0.25 -0.11 -0.22 -0.04 1.67 1.05 3h0wA1 ARG 114 HG3 -0.24 0.01 -0.26 -0.04 1.67 1.14 3h0wA1 ARG 114 HD2 -0.88 0.11 -0.07 -0.04 3.22 2.34 3h0wA1 ARG 114 HD3 -0.00 -0.01 -0.09 -0.04 3.22 3.08 3h0wA1 LYS 115 H 0.06 0.12 0.15 -0.55 8.42 8.19 3h0wA1 LYS 115 HA 0.11 0.17 0.85 -0.75 4.32 4.70 3h0wA1 LYS 115 HB2 0.29 -0.07 0.11 -0.04 1.87 2.15 3h0wA1 LYS 115 HB3 0.10 0.01 0.06 -0.04 1.79 1.91 3h0wA1 LYS 115 HG2 0.07 0.12 0.15 -0.04 1.46 1.76 3h0wA1 LYS 115 HG3 0.19 0.07 0.13 -0.04 1.46 1.80 3h0wA1 LYS 115 HD2 0.27 -0.06 -0.01 -0.04 1.69 1.85 3h0wA1 LYS 115 HD3 0.24 0.02 -0.03 -0.04 1.68 1.87 3h0wA1 LYS 115 HE2 0.18 -0.06 -0.03 -0.04 2.99 3.04 3h0wA1 LYS 115 HE3 0.23 0.01 -0.07 -0.04 2.99 3.12 3h0wA1 ASN 116 H -0.08 0.32 0.27 -0.55 8.53 8.50 3h0wA1 ASN 116 HA -0.08 -0.03 0.45 -0.75 4.76 4.35 3h0wA1 ASN 116 HB2 0.04 0.04 0.10 -0.04 2.88 3.02 3h0wA1 ASN 116 HB3 -0.11 -0.03 0.14 -0.04 2.79 2.75 3h0wA1 ASN 116 HD21 0.05 -0.10 -0.16 -0.04 7.03 6.78 3h0wA1 ASN 116 HD22 0.05 0.12 -0.13 -0.04 7.74 7.74 3h0wA1 PHE 117 H -0.06 0.04 0.13 -0.55 8.34 7.90 3h0wA1 PHE 117 HA -0.05 0.14 0.54 -0.75 4.62 4.50 3h0wA1 PHE 117 HB2 0.00 -0.02 -0.04 -0.04 3.15 3.05 3h0wA1 PHE 117 HB3 -0.05 -0.15 -0.10 -0.04 3.06 2.72 3h0wA1 PHE 117 HD2 -0.02 -0.03 -0.01 -0.04 7.28 7.19 3h0wA1 PHE 117 HE2 0.00 0.07 -0.01 -0.04 7.38 7.40 3h0wA1 PHE 117 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 3h0wA1 MET 118 H 0.09 0.11 0.11 -0.55 8.47 8.24 3h0wA1 MET 118 HA 0.05 0.16 0.55 -0.75 4.52 4.53 3h0wA1 MET 118 HB2 -0.03 -0.06 0.11 -0.04 2.15 2.13 3h0wA1 MET 118 HB3 0.01 0.03 0.03 -0.04 2.03 2.07 3h0wA1 MET 118 HG2 0.06 0.03 0.01 -0.04 2.63 2.68 3h0wA1 MET 118 HG3 0.01 -0.02 0.01 -0.04 2.56 2.52 3h0wA1 MET 118 HE3 0.15 0.04 -0.06 -0.04 2.10 2.18 3h0wA1 LYS 119 H -0.05 0.03 -0.13 -0.55 8.42 7.72 3h0wA1 LYS 119 HA -0.11 0.24 0.75 -0.75 4.32 4.44 3h0wA1 LYS 119 HB2 -0.45 -0.02 0.12 -0.04 1.87 1.48 3h0wA1 LYS 119 HB3 -0.77 -0.04 0.08 -0.04 1.79 1.02 3h0wA1 LYS 119 HG2 -0.18 0.13 -0.03 -0.04 1.46 1.33 3h0wA1 LYS 119 HG3 -0.18 -0.04 -0.35 -0.04 1.46 0.85 3h0wA1 LYS 119 HD2 -0.40 -0.02 -0.03 -0.04 1.69 1.19 3h0wA1 LYS 119 HD3 -0.49 -0.01 -0.02 -0.04 1.68 1.12 3h0wA1 LYS 119 HE2 -0.09 0.02 -0.05 -0.04 2.99 2.83 3h0wA1 LYS 119 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.86 3h0wA1 PRO 120 HA 0.13 0.06 0.39 -0.51 4.44 4.51 3h0wA1 PRO 120 HB2 0.09 0.02 0.05 -0.04 2.28 2.39 3h0wA1 PRO 120 HB3 0.18 0.08 0.08 -0.04 2.02 2.32 3h0wA1 PRO 120 HG2 0.11 0.08 0.01 -0.04 2.03 2.19 3h0wA1 PRO 120 HG3 0.21 -0.02 -0.02 -0.04 2.03 2.16 3h0wA1 PRO 120 HD2 0.03 0.12 0.04 -0.04 3.68 3.82 3h0wA1 PRO 120 HD3 0.06 0.26 -0.64 -0.04 3.65 3.29 3h0wA1 SER 121 H 0.02 0.10 -0.24 -0.55 8.46 7.79 3h0wA1 SER 121 HA 0.06 0.13 0.39 -0.75 4.49 4.31 3h0wA1 SER 121 HB2 0.08 0.02 0.08 -0.04 3.95 4.10 3h0wA1 SER 121 HB3 0.06 -0.02 0.07 -0.04 3.93 4.00 3h0wA1 HIS 122 H 0.05 0.36 -0.41 -0.55 8.41 7.87 3h0wA1 HIS 122 HA -0.06 0.10 0.61 -0.75 4.63 4.53 3h0wA1 HIS 122 HB2 -0.14 0.14 0.07 -0.04 3.26 3.29 3h0wA1 HIS 122 HB3 -0.12 -0.05 0.03 -0.04 3.20 3.02 3h0wA1 HIS 122 HD2 -0.12 -0.02 -0.01 -0.04 6.97 6.78 3h0wA1 HIS 122 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.61 3h0wA1 GLN 123 H -0.04 0.30 -0.18 -0.55 8.47 8.00 3h0wA1 GLN 123 HA -0.11 0.04 0.48 -0.75 4.36 4.02 3h0wA1 GLN 123 HB2 -0.04 0.12 -0.04 -0.04 2.15 2.14 3h0wA1 GLN 123 HB3 -0.07 -0.04 -0.07 -0.04 2.02 1.80 3h0wA1 GLN 123 HG2 -0.47 -0.07 0.03 -0.04 2.40 1.85 3h0wA1 GLN 123 HG3 -0.84 0.02 0.05 -0.04 2.39 1.58 3h0wA1 GLN 123 HE21 -0.42 0.51 0.04 -0.04 6.97 7.06 3h0wA1 GLN 123 HE22 -0.54 -0.12 -0.09 -0.04 7.69 6.90 3h0wA1 GLY 124 H -0.02 0.17 0.09 -0.55 8.43 8.13 3h0wA1 GLY 124 HA2 0.03 0.20 0.81 -0.51 4.01 4.54 3h0wA1 GLY 124 HA3 0.02 0.07 0.29 -0.51 4.01 3.88 3h0wA1 TYR 125 H 0.14 0.16 0.11 -0.55 8.29 8.15 3h0wA1 TYR 125 HA -0.07 -0.12 0.41 -0.75 4.56 4.03 3h0wA1 TYR 125 HB2 -0.03 0.02 0.10 -0.04 3.06 3.12 3h0wA1 TYR 125 HB3 -0.04 0.03 0.10 -0.04 2.98 3.04 3h0wA1 TYR 125 HD2 -0.04 -0.02 -0.12 -0.04 7.15 6.93 3h0wA1 TYR 125 HE2 0.06 0.02 -0.05 -0.04 6.85 6.83 3h0wA1 PRO 126 HA -0.93 -0.01 0.27 -0.51 4.44 3.26 3h0wA1 PRO 126 HB2 -0.87 0.06 0.08 -0.04 2.28 1.50 3h0wA1 PRO 126 HB3 -1.70 0.06 0.05 -0.04 2.02 0.39 3h0wA1 PRO 126 HG2 -1.41 -0.01 -0.08 -0.04 2.03 0.49 3h0wA1 PRO 126 HG3 -2.17 0.06 -0.02 -0.04 2.03 -0.14 3h0wA1 PRO 126 HD2 -0.56 0.05 0.28 -0.04 3.68 3.41 3h0wA1 PRO 126 HD3 -0.66 0.13 0.01 -0.04 3.65 3.10 3h0wA1 HIS 127 H -0.14 0.72 0.16 -0.55 8.41 8.61 3h0wA1 HIS 127 HA -0.03 0.15 0.77 -0.75 4.63 4.77 3h0wA1 HIS 127 HB2 -0.05 0.18 0.06 -0.04 3.26 3.41 3h0wA1 HIS 127 HB3 0.15 -0.01 0.13 -0.04 3.20 3.43 3h0wA1 HIS 127 HD2 -0.15 0.13 -0.08 -0.04 6.97 6.83 3h0wA1 HIS 127 HE1 -0.14 0.03 -0.05 -0.04 7.75 7.54 3h0wA1 ARG 128 H -0.00 0.02 -0.39 -0.55 8.46 7.53 3h0wA1 ARG 128 HA 0.08 0.27 0.35 -0.75 4.34 4.29 3h0wA1 ARG 128 HB2 0.06 -0.09 -0.08 -0.04 1.90 1.74 3h0wA1 ARG 128 HB3 0.06 0.03 -0.05 -0.04 1.80 1.79 3h0wA1 ARG 128 HG2 0.05 0.37 -0.25 -0.04 1.67 1.80 3h0wA1 ARG 128 HG3 0.06 -0.18 -0.54 -0.04 1.67 0.97 3h0wA1 ARG 128 HD2 0.05 0.03 -0.05 -0.04 3.22 3.21 3h0wA1 ARG 128 HD3 0.06 0.02 -0.04 -0.04 3.22 3.22 3h0wA1 ASN 129 H 0.05 0.24 -0.18 -0.55 8.53 8.09 3h0wA1 ASN 129 HA 0.08 0.16 0.34 -0.75 4.76 4.59 3h0wA1 ASN 129 HB2 0.02 -0.09 0.08 -0.04 2.88 2.86 3h0wA1 ASN 129 HB3 0.05 0.28 0.08 -0.04 2.79 3.16 3h0wA1 ASN 129 HD21 0.03 0.02 -0.16 -0.04 7.03 6.88 3h0wA1 ASN 129 HD22 0.04 0.21 -0.35 -0.04 7.74 7.60 3h0wA1 PHE 130 H -0.06 0.25 0.09 -0.55 8.34 8.06 3h0wA1 PHE 130 HA -0.20 0.12 0.37 -0.75 4.62 4.15 3h0wA1 PHE 130 HB2 -1.21 0.07 0.07 -0.04 3.15 2.05 3h0wA1 PHE 130 HB3 -0.51 0.02 0.03 -0.04 3.06 2.56 3h0wA1 PHE 130 HD2 -0.16 0.00 -0.07 -0.04 7.28 7.01 3h0wA1 PHE 130 HE2 0.11 0.04 -0.16 -0.04 7.38 7.33 3h0wA1 PHE 130 HZ 0.12 0.12 -0.27 -0.04 7.32 7.24 3h0wA1 GLN 131 H -0.05 0.13 -0.18 -0.55 8.47 7.81 3h0wA1 GLN 131 HA -0.22 0.11 0.37 -0.75 4.36 3.86 3h0wA1 GLN 131 HB2 -0.05 0.04 0.05 -0.04 2.15 2.15 3h0wA1 GLN 131 HB3 -0.04 -0.02 0.00 -0.04 2.02 1.93 3h0wA1 GLN 131 HG2 -0.03 0.04 -0.05 -0.04 2.40 2.33 3h0wA1 GLN 131 HG3 -0.05 0.01 -0.20 -0.04 2.39 2.11 3h0wA1 GLN 131 HE21 -0.07 0.05 -0.02 -0.04 6.97 6.90 3h0wA1 GLN 131 HE22 -0.05 0.00 -0.03 -0.04 7.69 7.57 3h0wA1 GLU 132 H -0.06 0.12 -0.38 -0.55 8.60 7.73 3h0wA1 GLU 132 HA -0.04 0.06 0.36 -0.75 4.29 3.92 3h0wA1 GLU 132 HB2 -0.00 -0.04 0.00 -0.04 2.09 2.01 3h0wA1 GLU 132 HB3 -0.07 0.13 0.04 -0.04 1.99 2.05 3h0wA1 GLU 132 HG2 -0.24 0.10 -0.12 -0.04 2.34 2.04 3h0wA1 GLU 132 HG3 0.08 0.02 0.02 -0.04 2.34 2.42 3h0wA1 GLU 133 H -0.14 0.28 -0.14 -0.55 8.60 8.05 3h0wA1 GLU 133 HA -0.31 0.07 0.49 -0.75 4.29 3.79 3h0wA1 GLU 133 HB2 -0.01 0.05 0.14 -0.04 2.09 2.23 3h0wA1 GLU 133 HB3 -0.11 -0.05 -0.02 -0.04 1.99 1.78 3h0wA1 GLU 133 HG2 -0.26 -0.05 -0.04 -0.04 2.34 1.96 3h0wA1 GLU 133 HG3 -0.08 0.11 0.12 -0.04 2.34 2.45 3h0wA1 ILE 134 H -0.37 0.60 -0.14 -0.55 8.25 7.79 3h0wA1 ILE 134 HA -0.25 0.00 0.34 -0.75 4.18 3.51 3h0wA1 ILE 134 HB -0.26 0.13 0.18 -0.04 1.89 1.90 3h0wA1 ILE 134 HG12 -0.46 -0.04 -0.03 -0.04 1.49 0.92 3h0wA1 ILE 134 HG13 -1.23 0.19 0.00 -0.04 1.21 0.13 3h0wA1 ILE 134 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 3h0wA1 ILE 134 HD13 -0.45 -0.03 -0.12 -0.04 0.88 0.24 3h0wA1 GLU 135 H -0.12 0.57 -0.09 -0.55 8.60 8.42 3h0wA1 GLU 135 HA -0.06 0.03 0.37 -0.75 4.29 3.88 3h0wA1 GLU 135 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 3h0wA1 GLU 135 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 3h0wA1 GLU 135 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 3h0wA1 GLU 135 HG3 -0.07 0.17 0.08 -0.04 2.34 2.48 3h0wA1 PHE 136 H -0.01 0.47 -0.26 -0.55 8.34 7.99 3h0wA1 PHE 136 HA -0.13 0.02 0.40 -0.75 4.62 4.16 3h0wA1 PHE 136 HB2 -0.32 0.02 0.15 -0.04 3.15 2.96 3h0wA1 PHE 136 HB3 -0.34 0.12 0.19 -0.04 3.06 3.00 3h0wA1 PHE 136 HD2 -0.24 0.01 -0.12 -0.04 7.28 6.89 3h0wA1 PHE 136 HE2 -0.10 0.03 -0.05 -0.04 7.38 7.22 3h0wA1 PHE 136 HZ -0.09 0.01 -0.12 -0.04 7.32 7.08 3h0wA1 LEU 137 H -0.14 0.56 -0.09 -0.55 8.37 8.15 3h0wA1 LEU 137 HA -0.23 0.02 0.49 -0.75 4.35 3.87 3h0wA1 LEU 137 HB2 -0.81 0.12 0.13 -0.04 1.64 1.04 3h0wA1 LEU 137 HB3 -0.65 -0.07 -0.02 -0.04 1.64 0.86 3h0wA1 LEU 137 HG -0.20 0.03 0.03 -0.04 1.64 1.46 3h0wA1 LEU 137 HD13 -0.64 -0.02 -0.09 -0.04 0.93 0.14 3h0wA1 LEU 137 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.87 3h0wA1 ASN 138 H -0.10 0.60 -0.13 -0.55 8.53 8.36 3h0wA1 ASN 138 HA 0.05 0.12 0.46 -0.75 4.76 4.64 3h0wA1 ASN 138 HB2 -0.05 0.06 0.13 -0.04 2.88 2.98 3h0wA1 ASN 138 HB3 -0.03 -0.03 0.01 -0.04 2.79 2.70 3h0wA1 ASN 138 HD21 -0.00 -0.07 -0.10 -0.04 7.03 6.82 3h0wA1 ASN 138 HD22 -0.03 -0.04 -0.09 -0.04 7.74 7.54 3h0wA1 ALA 139 H -0.20 0.33 -0.46 -0.55 8.40 7.52 3h0wA1 ALA 139 HA -0.14 0.03 0.46 -0.75 4.34 3.93 3h0wA1 ALA 139 HB3 -0.25 0.03 0.09 -0.04 1.41 1.24 3h0wA1 ILE 140 H -0.32 0.29 -0.44 -0.55 8.25 7.23 3h0wA1 ILE 140 HA -0.38 0.12 0.80 -0.75 4.18 3.97 3h0wA1 ILE 140 HB -0.83 0.07 0.13 -0.04 1.89 1.22 3h0wA1 ILE 140 HG12 -0.44 -0.03 -0.06 -0.04 1.49 0.92 3h0wA1 ILE 140 HG13 -0.56 0.11 -0.06 -0.04 1.21 0.66 3h0wA1 ILE 140 HG23 -0.92 -0.03 -0.09 -0.04 0.93 -0.16 3h0wA1 ILE 140 HD13 -0.41 -0.05 -0.03 -0.04 0.88 0.36 3h0wA1 PHE 141 H -0.18 0.63 0.19 -0.55 8.34 8.43 3h0wA1 PHE 141 HA -0.10 0.22 0.93 -0.75 4.62 4.92 3h0wA1 PHE 141 HB2 -0.07 -0.01 -0.03 -0.04 3.15 3.00 3h0wA1 PHE 141 HB3 -0.14 -0.13 -0.04 -0.04 3.06 2.71 3h0wA1 PHE 141 HD2 -0.21 0.03 -0.06 -0.04 7.28 7.01 3h0wA1 PHE 141 HE2 -0.42 -0.01 -0.09 -0.04 7.38 6.81 3h0wA1 PHE 141 HZ -0.24 -0.01 -0.11 -0.04 7.32 6.93 3h0wA1 PRO 142 HA -0.01 0.22 0.70 -0.51 4.44 4.85 3h0wA1 PRO 142 HB2 -0.01 0.01 0.06 -0.04 2.28 2.29 3h0wA1 PRO 142 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 3h0wA1 PRO 142 HG2 0.00 0.01 0.02 -0.04 2.03 2.03 3h0wA1 PRO 142 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 3h0wA1 PRO 142 HD2 0.13 0.04 0.23 -0.04 3.68 4.04 3h0wA1 PRO 142 HD3 0.04 0.27 0.14 -0.04 3.65 4.06 3h0wA1 ASN 143 H -0.04 0.09 -0.09 -0.55 8.53 7.94 3h0wA1 ASN 143 HA -0.10 0.28 0.91 -0.75 4.76 5.09 3h0wA1 ASN 143 HB2 -0.24 0.10 0.27 -0.04 2.88 2.97 3h0wA1 ASN 143 HB3 -0.13 0.02 0.03 -0.04 2.79 2.67 3h0wA1 ASN 143 HD21 -1.37 -0.03 -0.16 -0.04 7.03 5.42 3h0wA1 ASN 143 HD22 -0.72 0.35 -0.20 -0.04 7.74 7.13 3h0wA1 GLY 144 H -0.05 0.20 -0.35 -0.55 8.43 7.69 3h0wA1 GLY 144 HA2 -0.39 0.15 0.54 -0.51 4.01 3.80 3h0wA1 GLY 144 HA3 -0.18 0.01 0.20 -0.51 4.01 3.53 3h0wA1 ALA 145 H -0.67 0.62 0.33 -0.55 8.40 8.13 3h0wA1 ALA 145 HA -0.32 0.12 0.82 -0.75 4.34 4.21 3h0wA1 ALA 145 HB3 -0.11 0.00 -0.04 -0.04 1.41 1.23 3h0wA1 ALA 146 H -0.38 0.19 0.15 -0.55 8.40 7.81 3h0wA1 ALA 146 HA -0.03 0.33 1.17 -0.75 4.34 5.05 3h0wA1 ALA 146 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 3h0wA1 TYR 147 H 0.29 0.70 0.44 -0.55 8.29 9.17 3h0wA1 TYR 147 HA 0.13 0.16 0.89 -0.75 4.56 4.99 3h0wA1 TYR 147 HB2 0.06 -0.04 -0.06 -0.04 3.06 2.98 3h0wA1 TYR 147 HB3 0.15 0.00 -0.03 -0.04 2.98 3.06 3h0wA1 TYR 147 HD2 0.04 0.04 -0.14 -0.04 7.15 7.05 3h0wA1 TYR 147 HE2 0.02 0.01 -0.14 -0.04 6.85 6.70 3h0wA1 CYS 148 H 0.20 0.28 0.13 -0.55 8.50 8.56 3h0wA1 CYS 148 HA -0.09 0.23 0.91 -0.75 4.58 4.88 3h0wA1 CYS 148 HB2 0.24 -0.03 -0.11 -0.04 2.97 3.03 3h0wA1 CYS 148 HB3 0.10 -0.01 0.08 -0.04 2.97 3.10 3h0wA1 MET 149 H -0.16 0.78 0.28 -0.55 8.47 8.82 3h0wA1 MET 149 HA -0.08 0.15 0.90 -0.75 4.52 4.73 3h0wA1 MET 149 HB2 -0.24 -0.03 0.08 -0.04 2.15 1.92 3h0wA1 MET 149 HB3 -0.18 -0.02 -0.01 -0.04 2.03 1.78 3h0wA1 MET 149 HG2 0.21 0.02 -0.20 -0.04 2.63 2.61 3h0wA1 MET 149 HG3 0.48 -0.00 -0.15 -0.04 2.56 2.85 3h0wA1 MET 149 HE3 0.37 -0.00 -0.26 -0.04 2.10 2.16 3h0wA1 GLY 150 H -0.16 0.13 0.10 -0.55 8.43 7.95 3h0wA1 GLY 150 HA2 0.02 0.00 0.26 -0.51 4.01 3.77 3h0wA1 GLY 150 HA3 -0.34 0.22 0.71 -0.51 4.01 4.09 3h0wA1 ARG 151 H 0.03 0.24 0.06 -0.55 8.46 8.24 3h0wA1 ARG 151 HA -0.01 0.07 0.55 -0.75 4.34 4.21 3h0wA1 ARG 151 HB2 0.02 -0.01 0.02 -0.04 1.90 1.89 3h0wA1 ARG 151 HB3 0.01 -0.06 -0.09 -0.04 1.80 1.63 3h0wA1 ARG 151 HG2 0.02 0.03 -0.03 -0.04 1.67 1.64 3h0wA1 ARG 151 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 3h0wA1 ARG 151 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 3h0wA1 ARG 151 HD3 0.02 0.01 -0.04 -0.04 3.22 3.16 3h0wA1 MET 152 H -0.00 0.19 0.12 -0.55 8.47 8.23 3h0wA1 MET 152 HA -0.03 0.09 0.20 -0.75 4.52 4.03 3h0wA1 MET 152 HB2 0.03 -0.03 0.03 -0.04 2.15 2.14 3h0wA1 MET 152 HB3 0.07 0.01 -0.01 -0.04 2.03 2.05 3h0wA1 MET 152 HG2 0.04 0.01 -0.04 -0.04 2.63 2.59 3h0wA1 MET 152 HG3 0.02 0.04 0.07 -0.04 2.56 2.64 3h0wA1 MET 152 HE3 0.11 -0.01 -0.03 -0.04 2.10 2.13 3h0wA1 ASN 153 H 0.02 0.01 -0.28 -0.55 8.53 7.74 3h0wA1 ASN 153 HA 0.04 0.20 0.68 -0.75 4.76 4.92 3h0wA1 ASN 153 HB2 0.03 0.04 0.14 -0.04 2.88 3.05 3h0wA1 ASN 153 HB3 0.03 -0.02 0.03 -0.04 2.79 2.78 3h0wA1 ASN 153 HD21 0.02 0.00 -0.05 -0.04 7.03 6.96 3h0wA1 ASN 153 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 3h0wA1 SER 154 H 0.01 0.41 -0.70 -0.55 8.46 7.64 3h0wA1 SER 154 HA 0.03 0.16 0.59 -0.75 4.49 4.52 3h0wA1 SER 154 HB2 0.03 0.03 -0.24 -0.04 3.95 3.73 3h0wA1 SER 154 HB3 0.03 -0.01 0.00 -0.04 3.93 3.91 3h0wA1 ASP 155 H 0.05 0.09 0.10 -0.55 8.40 8.09 3h0wA1 ASP 155 HA 0.06 0.09 0.60 -0.75 4.63 4.63 3h0wA1 ASP 155 HB2 0.09 -0.06 0.17 -0.04 2.71 2.88 3h0wA1 ASP 155 HB3 0.13 0.03 0.02 -0.04 2.70 2.84 3h0wA1 CYS 156 H -0.03 0.17 0.30 -0.55 8.50 8.38 3h0wA1 CYS 156 HA -0.15 0.16 0.80 -0.75 4.58 4.63 3h0wA1 CYS 156 HB2 -0.37 0.04 -0.18 -0.04 2.97 2.42 3h0wA1 CYS 156 HB3 -0.16 0.11 -0.68 -0.04 2.97 2.20 3h0wA1 TRP 157 H -0.37 0.64 0.27 -0.55 7.97 7.95 3h0wA1 TRP 157 HA -0.31 0.18 1.02 -0.75 4.62 4.76 3h0wA1 TRP 157 HB2 0.07 0.00 -0.21 -0.04 3.23 3.05 3h0wA1 TRP 157 HB3 -0.27 -0.06 0.04 -0.04 3.23 2.90 3h0wA1 TRP 157 HD1 0.02 -0.03 -0.28 -0.04 7.22 6.88 3h0wA1 TRP 157 HE1 0.04 -0.02 -0.20 -0.04 10.20 9.98 3h0wA1 TRP 157 HE3 -0.23 -0.08 -0.22 -0.04 7.59 7.02 3h0wA1 TRP 157 HZ2 0.16 -0.00 -0.17 -0.04 7.44 7.39 3h0wA1 TRP 157 HZ3 -1.28 -0.02 -0.21 -0.04 7.13 5.57 3h0wA1 TRP 157 HH2 0.28 -0.01 -0.18 -0.04 7.19 7.24 3h0wA1 TYR 158 H -0.68 0.82 0.36 -0.55 8.29 8.24 3h0wA1 TYR 158 HA -0.65 0.24 1.00 -0.75 4.56 4.40 3h0wA1 TYR 158 HB2 -0.90 0.03 0.10 -0.04 3.06 2.25 3h0wA1 TYR 158 HB3 -2.29 -0.01 0.02 -0.04 2.98 0.66 3h0wA1 TYR 158 HD2 -0.55 0.12 -0.10 -0.04 7.15 6.59 3h0wA1 TYR 158 HE2 -0.12 -0.00 -0.07 -0.04 6.85 6.62 3h0wA1 LEU 159 H -0.23 0.62 0.37 -0.55 8.37 8.58 3h0wA1 LEU 159 HA -0.43 0.27 1.03 -0.75 4.35 4.47 3h0wA1 LEU 159 HB2 -1.13 0.01 -0.22 -0.04 1.64 0.27 3h0wA1 LEU 159 HB3 -0.19 -0.05 -0.03 -0.04 1.64 1.32 3h0wA1 LEU 159 HG -0.03 0.01 -0.45 -0.04 1.64 1.13 3h0wA1 LEU 159 HD13 0.08 0.02 -0.11 -0.04 0.93 0.89 3h0wA1 LEU 159 HD23 -0.25 -0.02 -0.18 -0.04 0.89 0.40 3h0wA1 TYR 160 H 0.22 0.78 0.38 -0.55 8.29 9.12 3h0wA1 TYR 160 HA 0.17 0.26 1.01 -0.75 4.56 5.25 3h0wA1 TYR 160 HB2 0.35 -0.05 -0.05 -0.04 3.06 3.27 3h0wA1 TYR 160 HB3 0.41 -0.04 0.14 -0.04 2.98 3.45 3h0wA1 TYR 160 HD2 0.13 -0.05 -0.27 -0.04 7.15 6.91 3h0wA1 TYR 160 HE2 -0.11 0.01 -0.15 -0.04 6.85 6.57 3h0wA1 THR 161 H -0.22 0.69 0.35 -0.55 8.28 8.54 3h0wA1 THR 161 HA 0.14 0.27 0.82 -0.75 4.39 4.87 3h0wA1 THR 161 HB -0.03 -0.05 -0.07 -0.04 4.32 4.12 3h0wA1 THR 161 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.00 3h0wA1 LEU 162 H -0.13 0.22 0.23 -0.55 8.37 8.14 3h0wA1 LEU 162 HA -0.38 0.25 0.92 -0.75 4.35 4.39 3h0wA1 LEU 162 HB2 -0.32 -0.07 0.06 -0.04 1.64 1.27 3h0wA1 LEU 162 HB3 -0.99 0.07 -0.12 -0.04 1.64 0.56 3h0wA1 LEU 162 HG -0.54 -0.06 -0.21 -0.04 1.64 0.79 3h0wA1 LEU 162 HD13 -1.08 0.01 -0.14 -0.04 0.93 -0.32 3h0wA1 LEU 162 HD23 -0.60 0.02 -0.24 -0.04 0.89 0.03 3h0wA1 ASP 163 H -0.35 0.78 0.23 -0.55 8.40 8.51 3h0wA1 ASP 163 HA -0.12 0.03 0.70 -0.75 4.63 4.49 3h0wA1 ASP 163 HB2 -0.09 -0.01 0.01 -0.04 2.71 2.57 3h0wA1 ASP 163 HB3 -0.15 0.06 0.20 -0.04 2.70 2.77 3h0wA1 PHE 164 H 0.00 0.22 0.08 -0.55 8.34 8.09 3h0wA1 PHE 164 HA -0.03 0.24 0.69 -0.75 4.62 4.77 3h0wA1 PHE 164 HB2 -0.04 0.01 0.10 -0.04 3.15 3.18 3h0wA1 PHE 164 HB3 -0.02 0.02 0.07 -0.04 3.06 3.09 3h0wA1 PHE 164 HD2 -0.03 0.02 -0.03 -0.04 7.28 7.20 3h0wA1 PHE 164 HE2 -0.06 -0.09 -0.16 -0.04 7.38 7.03 3h0wA1 PHE 164 HZ -0.11 -0.07 -0.09 -0.04 7.32 7.01 3h0wA1 ASP 174 HA 0.05 -0.03 0.23 -0.75 4.63 4.13 3h0wA1 ASP 174 HB2 0.06 -0.01 0.05 -0.04 2.71 2.77 3h0wA1 ASP 174 HB3 0.07 -0.07 -0.00 -0.04 2.70 2.66 3h0wA1 GLN 175 H 0.03 0.30 0.19 -0.55 8.47 8.44 3h0wA1 GLN 175 HA 0.06 0.19 0.61 -0.75 4.36 4.46 3h0wA1 GLN 175 HB2 0.06 0.02 0.14 -0.04 2.15 2.33 3h0wA1 GLN 175 HB3 0.09 0.05 0.01 -0.04 2.02 2.12 3h0wA1 GLN 175 HG2 0.08 0.03 -0.30 -0.04 2.40 2.17 3h0wA1 GLN 175 HG3 0.20 -0.07 -0.10 -0.04 2.39 2.39 3h0wA1 GLN 175 HE21 0.03 -0.05 0.03 -0.04 6.97 6.94 3h0wA1 GLN 175 HE22 0.02 0.45 0.03 -0.04 7.69 8.16 3h0wA1 THR 176 H 0.01 0.49 0.33 -0.55 8.28 8.56 3h0wA1 THR 176 HA -0.09 0.27 0.96 -0.75 4.39 4.78 3h0wA1 THR 176 HB 0.05 -0.09 0.01 -0.04 4.32 4.25 3h0wA1 THR 176 HG23 -0.00 -0.00 -0.17 -0.04 1.22 1.00 3h0wA1 LEU 177 H -0.15 0.69 0.40 -0.55 8.37 8.76 3h0wA1 LEU 177 HA -0.22 0.34 1.20 -0.75 4.35 4.91 3h0wA1 LEU 177 HB2 -0.69 -0.01 -0.01 -0.04 1.64 0.88 3h0wA1 LEU 177 HB3 -0.18 -0.03 0.12 -0.04 1.64 1.52 3h0wA1 LEU 177 HG -0.00 0.01 -0.42 -0.04 1.64 1.19 3h0wA1 LEU 177 HD13 -0.25 0.03 -0.00 -0.04 0.93 0.67 3h0wA1 LEU 177 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.74 3h0wA1 GLU 178 H -0.12 0.62 0.44 -0.55 8.60 9.00 3h0wA1 GLU 178 HA 0.02 0.35 1.17 -0.75 4.29 5.08 3h0wA1 GLU 178 HB2 -0.08 -0.08 0.13 -0.04 2.09 2.03 3h0wA1 GLU 178 HB3 0.03 0.01 -0.00 -0.04 1.99 1.98 3h0wA1 GLU 178 HG2 0.06 0.04 0.01 -0.04 2.34 2.41 3h0wA1 GLU 178 HG3 0.05 -0.03 -0.24 -0.04 2.34 2.08 3h0wA1 ILE 179 H 0.13 0.70 0.33 -0.55 8.25 8.85 3h0wA1 ILE 179 HA 0.01 0.24 0.99 -0.75 4.18 4.66 3h0wA1 ILE 179 HB 0.04 -0.04 0.16 -0.04 1.89 2.02 3h0wA1 ILE 179 HG12 -0.06 0.03 -0.08 -0.04 1.49 1.34 3h0wA1 ILE 179 HG13 0.09 -0.09 -0.48 -0.04 1.21 0.69 3h0wA1 ILE 179 HG23 -0.23 0.01 -0.14 -0.04 0.93 0.53 3h0wA1 ILE 179 HD13 -0.25 -0.01 -0.12 -0.04 0.88 0.46 3h0wA1 LEU 180 H 0.05 0.65 0.28 -0.55 8.37 8.80 3h0wA1 LEU 180 HA -0.13 0.19 1.07 -0.75 4.35 4.73 3h0wA1 LEU 180 HB2 0.15 -0.06 0.20 -0.04 1.64 1.89 3h0wA1 LEU 180 HB3 0.26 0.04 0.07 -0.04 1.64 1.96 3h0wA1 LEU 180 HG 0.07 -0.03 -0.18 -0.04 1.64 1.46 3h0wA1 LEU 180 HD13 0.25 -0.01 -0.06 -0.04 0.93 1.07 3h0wA1 LEU 180 HD23 0.14 0.03 -0.10 -0.04 0.89 0.93 3h0wA1 MET 181 H -0.38 0.83 0.43 -0.55 8.47 8.80 3h0wA1 MET 181 HA 0.07 0.20 1.14 -0.75 4.52 5.17 3h0wA1 MET 181 HB2 -0.25 -0.02 0.08 -0.04 2.15 1.92 3h0wA1 MET 181 HB3 -0.06 0.04 -0.01 -0.04 2.03 1.96 3h0wA1 MET 181 HG2 -0.23 0.02 -0.18 -0.04 2.63 2.20 3h0wA1 MET 181 HG3 -0.17 -0.11 -0.39 -0.04 2.56 1.85 3h0wA1 MET 181 HE3 -0.33 0.03 -0.19 -0.04 2.10 1.57 3h0wA1 SER 182 H 0.12 0.69 0.41 -0.55 8.46 9.14 3h0wA1 SER 182 HA 0.14 0.27 0.90 -0.75 4.49 5.05 3h0wA1 SER 182 HB2 0.16 -0.03 -0.01 -0.04 3.95 4.03 3h0wA1 SER 182 HB3 0.18 0.01 0.15 -0.04 3.93 4.23 3h0wA1 GLU 183 H 0.13 0.31 0.17 -0.55 8.60 8.66 3h0wA1 GLU 183 HA 0.09 0.10 0.38 -0.75 4.29 4.10 3h0wA1 GLU 183 HB2 0.12 -0.05 0.04 -0.04 2.09 2.15 3h0wA1 GLU 183 HB3 0.09 0.05 0.23 -0.04 1.99 2.32 3h0wA1 GLU 183 HG2 0.09 0.07 0.07 -0.04 2.34 2.52 3h0wA1 GLU 183 HG3 0.11 -0.06 -0.06 -0.04 2.34 2.29 3h0wA1 LEU 184 H 0.08 0.02 -0.19 -0.55 8.37 7.73 3h0wA1 LEU 184 HA 0.10 0.19 0.45 -0.75 4.35 4.33 3h0wA1 LEU 184 HB2 0.08 -0.07 -0.10 -0.04 1.64 1.51 3h0wA1 LEU 184 HB3 0.12 0.19 -0.06 -0.04 1.64 1.85 3h0wA1 LEU 184 HG 0.06 -0.03 -0.40 -0.04 1.64 1.23 3h0wA1 LEU 184 HD13 0.00 -0.01 -0.40 -0.04 0.93 0.48 3h0wA1 LEU 184 HD23 0.02 0.04 -0.26 -0.04 0.89 0.65 3h0wA1 ASP 185 H 0.10 0.52 0.23 -0.55 8.40 8.70 3h0wA1 ASP 185 HA 0.05 0.09 0.51 -0.75 4.63 4.53 3h0wA1 ASP 185 HB2 0.06 0.18 0.22 -0.04 2.71 3.13 3h0wA1 ASP 185 HB3 0.07 0.03 0.18 -0.04 2.70 2.94 3h0wA1 PRO 186 HA 0.06 0.12 0.44 -0.51 4.44 4.55 3h0wA1 PRO 186 HB2 0.01 -0.03 0.10 -0.04 2.28 2.32 3h0wA1 PRO 186 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 3h0wA1 PRO 186 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 3h0wA1 PRO 186 HG3 0.03 0.11 0.13 -0.04 2.03 2.26 3h0wA1 PRO 186 HD2 0.03 0.03 0.25 -0.04 3.68 3.95 3h0wA1 PRO 186 HD3 0.04 0.27 0.29 -0.04 3.65 4.21 3h0wA1 ALA 187 H 0.02 0.14 -0.11 -0.55 8.40 7.91 3h0wA1 ALA 187 HA -0.01 0.07 0.40 -0.75 4.34 4.06 3h0wA1 ALA 187 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 3h0wA1 VAL 188 H 0.06 0.10 -0.31 -0.55 8.24 7.54 3h0wA1 VAL 188 HA 0.03 0.08 0.44 -0.75 4.13 3.93 3h0wA1 VAL 188 HB 0.13 0.12 0.09 -0.04 2.12 2.42 3h0wA1 VAL 188 HG13 0.23 0.00 -0.07 -0.04 0.97 1.09 3h0wA1 VAL 188 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.89 3h0wA1 MET 189 H 0.15 0.51 -0.16 -0.55 8.47 8.42 3h0wA1 MET 189 HA 0.46 -0.00 0.34 -0.75 4.52 4.56 3h0wA1 MET 189 HB2 0.15 0.08 0.09 -0.04 2.15 2.43 3h0wA1 MET 189 HB3 0.25 -0.02 0.06 -0.04 2.03 2.28 3h0wA1 MET 189 HG2 0.15 0.16 -0.16 -0.04 2.63 2.74 3h0wA1 MET 189 HG3 0.12 0.01 -0.12 -0.04 2.56 2.52 3h0wA1 MET 189 HE3 0.25 0.03 -0.20 -0.04 2.10 2.13 3h0wA1 ASP 190 H 0.07 0.37 -0.42 -0.55 8.40 7.88 3h0wA1 ASP 190 HA 0.05 -0.01 0.28 -0.75 4.63 4.19 3h0wA1 ASP 190 HB2 -0.05 0.02 0.10 -0.04 2.71 2.74 3h0wA1 ASP 190 HB3 -0.03 0.16 0.07 -0.04 2.70 2.85 3h0wA1 GLN 191 H -0.09 0.43 -0.48 -0.55 8.47 7.79 3h0wA1 GLN 191 HA -0.19 0.01 0.37 -0.75 4.36 3.80 3h0wA1 GLN 191 HB2 -1.05 0.14 0.03 -0.04 2.15 1.23 3h0wA1 GLN 191 HB3 -0.64 -0.12 0.04 -0.04 2.02 1.26 3h0wA1 GLN 191 HG2 -0.19 -0.09 0.01 -0.04 2.40 2.09 3h0wA1 GLN 191 HG3 -0.15 0.13 0.10 -0.04 2.39 2.43 3h0wA1 GLN 191 HE21 -0.06 0.04 0.07 -0.04 6.97 6.99 3h0wA1 GLN 191 HE22 -0.05 0.36 0.17 -0.04 7.69 8.14 3h0wA1 PHE 192 H 0.09 0.53 -0.43 -0.55 8.34 7.98 3h0wA1 PHE 192 HA 0.08 0.14 0.68 -0.75 4.62 4.77 3h0wA1 PHE 192 HB2 0.08 0.09 0.09 -0.04 3.15 3.37 3h0wA1 PHE 192 HB3 0.09 -0.13 0.06 -0.04 3.06 3.03 3h0wA1 PHE 192 HD2 -0.07 0.01 -0.08 -0.04 7.28 7.10 3h0wA1 PHE 192 HE2 -0.27 0.01 -0.17 -0.04 7.38 6.91 3h0wA1 PHE 192 HZ -0.08 0.00 -0.13 -0.04 7.32 7.08 3h0wA1 TYR 193 H 0.22 0.43 -0.42 -0.55 8.29 7.98 3h0wA1 TYR 193 HA 0.11 0.05 0.97 -0.75 4.56 4.94 3h0wA1 TYR 193 HB2 0.03 0.17 0.11 -0.04 3.06 3.33 3h0wA1 TYR 193 HB3 0.04 0.05 0.03 -0.04 2.98 3.06 3h0wA1 TYR 193 HD2 0.07 0.07 -0.11 -0.04 7.15 7.14 3h0wA1 TYR 193 HE2 0.05 0.01 -0.17 -0.04 6.85 6.69 3h0wA1 MET 194 H 0.12 0.55 0.25 -0.55 8.47 8.84 3h0wA1 MET 194 HA 0.08 0.01 0.42 -0.75 4.52 4.28 3h0wA1 MET 194 HB2 0.08 -0.00 0.16 -0.04 2.15 2.35 3h0wA1 MET 194 HB3 0.06 -0.07 -0.03 -0.04 2.03 1.94 3h0wA1 MET 194 HG2 0.06 -0.05 -0.10 -0.04 2.63 2.50 3h0wA1 MET 194 HG3 0.08 0.27 -0.13 -0.04 2.56 2.74 3h0wA1 MET 194 HE3 0.00 -0.01 -0.14 -0.04 2.10 1.90 3h0wA1 LYS 195 H 0.05 0.25 0.25 -0.55 8.42 8.42 3h0wA1 LYS 195 HA 0.04 0.10 0.79 -0.75 4.32 4.50 3h0wA1 LYS 195 HB2 0.01 -0.04 0.07 -0.04 1.87 1.88 3h0wA1 LYS 195 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 3h0wA1 LYS 195 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 3h0wA1 LYS 195 HG3 0.05 0.31 -0.37 -0.04 1.46 1.41 3h0wA1 LYS 195 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.57 3h0wA1 LYS 195 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 3h0wA1 LYS 195 HE2 0.01 0.21 0.04 -0.04 2.99 3.20 3h0wA1 LYS 195 HE3 -0.03 -0.10 -0.07 -0.04 2.99 2.75 3h0wA1 ASP 196 H 0.02 0.15 0.12 -0.55 8.40 8.14 3h0wA1 ASP 196 HA 0.02 -0.00 0.44 -0.75 4.63 4.33 3h0wA1 ASP 196 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 3h0wA1 ASP 196 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 3h0wA1 GLY 197 H 0.01 0.11 0.19 -0.55 8.43 8.19 3h0wA1 GLY 197 HA2 0.01 -0.03 0.35 -0.51 4.01 3.82 3h0wA1 GLY 197 HA3 0.00 0.10 0.45 -0.51 4.01 4.06 3h0wA1 VAL 198 H 0.01 0.51 -0.25 -0.55 8.24 7.95 3h0wA1 VAL 198 HA 0.00 0.09 0.96 -0.75 4.13 4.43 3h0wA1 VAL 198 HB 0.01 0.05 0.14 -0.04 2.12 2.28 3h0wA1 VAL 198 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.86 3h0wA1 VAL 198 HG23 -0.00 0.05 -0.19 -0.04 0.95 0.76 3h0wA1 THR 199 H 0.01 0.10 0.14 -0.55 8.28 7.98 3h0wA1 THR 199 HA 0.02 0.27 0.74 -0.75 4.39 4.66 3h0wA1 THR 199 HB 0.01 -0.04 0.19 -0.04 4.32 4.45 3h0wA1 THR 199 HG23 0.01 0.06 -0.02 -0.04 1.22 1.22 3h0wA1 ALA 200 H 0.03 0.21 0.18 -0.55 8.40 8.27 3h0wA1 ALA 200 HA 0.16 0.17 0.35 -0.75 4.34 4.27 3h0wA1 ALA 200 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 3h0wA1 LYS 201 H 0.03 0.07 -0.11 -0.55 8.42 7.87 3h0wA1 LYS 201 HA 0.06 0.11 0.36 -0.75 4.32 4.09 3h0wA1 LYS 201 HB2 0.02 0.03 0.12 -0.04 1.87 1.99 3h0wA1 LYS 201 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 3h0wA1 LYS 201 HG2 0.03 0.01 -0.10 -0.04 1.46 1.36 3h0wA1 LYS 201 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 3h0wA1 LYS 201 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 3h0wA1 LYS 201 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 3h0wA1 LYS 201 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 3h0wA1 LYS 201 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 3h0wA1 ASP 202 H 0.03 0.01 -0.34 -0.55 8.40 7.56 3h0wA1 ASP 202 HA 0.02 0.05 0.39 -0.75 4.63 4.33 3h0wA1 ASP 202 HB2 0.01 0.16 0.15 -0.04 2.71 3.00 3h0wA1 ASP 202 HB3 -0.00 0.07 0.02 -0.04 2.70 2.75 3h0wA1 VAL 203 H 0.04 0.52 -0.12 -0.55 8.24 8.13 3h0wA1 VAL 203 HA -0.08 0.05 0.35 -0.75 4.13 3.70 3h0wA1 VAL 203 HB 0.12 0.00 0.08 -0.04 2.12 2.28 3h0wA1 VAL 203 HG13 -0.24 -0.00 -0.18 -0.04 0.97 0.50 3h0wA1 VAL 203 HG23 -0.03 0.05 -0.01 -0.04 0.95 0.92 3h0wA1 THR 204 H 0.13 0.57 -0.24 -0.55 8.28 8.19 3h0wA1 THR 204 HA 0.14 0.02 0.28 -0.75 4.39 4.07 3h0wA1 THR 204 HB 0.12 0.12 0.10 -0.04 4.32 4.61 3h0wA1 THR 204 HG23 0.15 -0.04 -0.16 -0.04 1.22 1.13 3h0wA1 ARG 205 H 0.05 0.45 -0.23 -0.55 8.46 8.18 3h0wA1 ARG 205 HA 0.05 -0.06 0.47 -0.75 4.34 4.04 3h0wA1 ARG 205 HB2 0.04 -0.01 0.11 -0.04 1.90 1.99 3h0wA1 ARG 205 HB3 0.02 0.10 0.22 -0.04 1.80 2.10 3h0wA1 ARG 205 HG2 0.01 0.05 -0.30 -0.04 1.67 1.38 3h0wA1 ARG 205 HG3 0.02 -0.05 -0.03 -0.04 1.67 1.57 3h0wA1 ARG 205 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 3h0wA1 ARG 205 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 3h0wA1 GLU 206 H -0.01 0.71 0.12 -0.55 8.60 8.87 3h0wA1 GLU 206 HA -0.03 0.03 0.38 -0.75 4.29 3.92 3h0wA1 GLU 206 HB2 -0.05 0.06 0.05 -0.04 2.09 2.11 3h0wA1 GLU 206 HB3 -0.05 -0.00 0.05 -0.04 1.99 1.94 3h0wA1 GLU 206 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 3h0wA1 GLU 206 HG3 -0.01 -0.05 0.10 -0.04 2.34 2.34 3h0wA1 SER 207 H -0.04 0.44 -0.34 -0.55 8.46 7.97 3h0wA1 SER 207 HA -0.10 0.12 0.50 -0.75 4.49 4.25 3h0wA1 SER 207 HB2 0.03 0.01 0.03 -0.04 3.95 3.98 3h0wA1 SER 207 HB3 -0.17 0.03 0.05 -0.04 3.93 3.81 3h0wA1 GLY 208 H -0.02 0.36 -0.35 -0.55 8.43 7.88 3h0wA1 GLY 208 HA2 -0.03 -0.00 0.25 -0.51 4.01 3.72 3h0wA1 GLY 208 HA3 -0.08 0.20 0.66 -0.51 4.01 4.28 3h0wA1 ILE 209 H 0.03 0.16 -0.19 -0.55 8.25 7.70 3h0wA1 ILE 209 HA 0.12 0.08 0.31 -0.75 4.18 3.93 3h0wA1 ILE 209 HB 0.16 0.10 0.14 -0.04 1.89 2.24 3h0wA1 ILE 209 HG12 0.23 -0.01 -0.11 -0.04 1.49 1.56 3h0wA1 ILE 209 HG13 0.01 0.06 -0.17 -0.04 1.21 1.07 3h0wA1 ILE 209 HG23 0.38 -0.02 -0.24 -0.04 0.93 1.00 3h0wA1 ILE 209 HD13 0.11 -0.00 -0.15 -0.04 0.88 0.80 3h0wA1 ARG 210 H 0.14 0.55 -0.06 -0.55 8.46 8.54 3h0wA1 ARG 210 HA 0.34 0.02 0.18 -0.75 4.34 4.13 3h0wA1 ARG 210 HB2 0.12 -0.02 -0.17 -0.04 1.90 1.79 3h0wA1 ARG 210 HB3 0.10 0.01 -0.03 -0.04 1.80 1.84 3h0wA1 ARG 210 HG2 0.14 -0.00 -0.24 -0.04 1.67 1.53 3h0wA1 ARG 210 HG3 0.14 -0.01 -0.05 -0.04 1.67 1.71 3h0wA1 ARG 210 HD2 0.07 -0.01 -0.05 -0.04 3.22 3.18 3h0wA1 ARG 210 HD3 0.07 -0.02 -0.05 -0.04 3.22 3.18 3h0wA1 ASP 211 H 0.08 0.17 -0.44 -0.55 8.40 7.66 3h0wA1 ASP 211 HA 0.04 0.04 0.36 -0.75 4.63 4.32 3h0wA1 ASP 211 HB2 -0.01 0.13 -0.02 -0.04 2.71 2.76 3h0wA1 ASP 211 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 3h0wA1 LEU 212 H 0.06 0.55 -0.49 -0.55 8.37 7.95 3h0wA1 LEU 212 HA -0.15 0.01 0.34 -0.75 4.35 3.80 3h0wA1 LEU 212 HB2 -0.13 0.09 0.04 -0.04 1.64 1.60 3h0wA1 LEU 212 HB3 -0.25 -0.10 -0.08 -0.04 1.64 1.17 3h0wA1 LEU 212 HG -0.00 0.21 0.03 -0.04 1.64 1.84 3h0wA1 LEU 212 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.94 3h0wA1 LEU 212 HD23 -0.19 -0.01 -0.16 -0.04 0.89 0.49 3h0wA1 ILE 213 H -0.38 0.26 -0.34 -0.55 8.25 7.25 3h0wA1 ILE 213 HA -0.30 0.16 0.68 -0.75 4.18 3.97 3h0wA1 ILE 213 HB -1.81 -0.05 -0.01 -0.04 1.89 -0.01 3h0wA1 ILE 213 HG12 -0.45 0.10 -0.13 -0.04 1.49 0.97 3h0wA1 ILE 213 HG13 -0.89 -0.06 -0.55 -0.04 1.21 -0.33 3h0wA1 ILE 213 HG23 -0.33 -0.01 -0.15 -0.04 0.93 0.40 3h0wA1 ILE 213 HD13 -0.81 -0.03 -0.13 -0.04 0.88 -0.13 3h0wA1 PRO 214 HA 0.06 0.04 0.43 -0.51 4.44 4.47 3h0wA1 PRO 214 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 3h0wA1 PRO 214 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 3h0wA1 PRO 214 HG2 -0.04 0.01 0.01 -0.04 2.03 1.97 3h0wA1 PRO 214 HG3 -0.02 0.08 -0.00 -0.04 2.03 2.04 3h0wA1 PRO 214 HD2 -0.09 0.04 0.07 -0.04 3.68 3.65 3h0wA1 PRO 214 HD3 -0.12 0.36 -0.38 -0.04 3.65 3.46 3h0wA1 GLY 215 H 0.07 0.13 0.15 -0.55 8.43 8.24 3h0wA1 GLY 215 HA2 0.06 -0.00 0.32 -0.51 4.01 3.88 3h0wA1 GLY 215 HA3 0.05 0.06 0.49 -0.51 4.01 4.11 3h0wA1 SER 216 H 0.19 0.11 -0.12 -0.55 8.46 8.10 3h0wA1 SER 216 HA 0.19 0.25 0.75 -0.75 4.49 4.93 3h0wA1 SER 216 HB2 0.51 0.00 -0.05 -0.04 3.95 4.37 3h0wA1 SER 216 HB3 0.41 -0.10 -0.08 -0.04 3.93 4.13 3h0wA1 VAL 217 H 0.11 0.67 0.40 -0.55 8.24 8.86 3h0wA1 VAL 217 HA 0.05 0.07 0.73 -0.75 4.13 4.22 3h0wA1 VAL 217 HB 0.05 0.01 0.22 -0.04 2.12 2.36 3h0wA1 VAL 217 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 3h0wA1 VAL 217 HG23 0.05 0.01 0.04 -0.04 0.95 1.00 3h0wA1 ILE 218 H 0.00 0.18 0.16 -0.55 8.25 8.04 3h0wA1 ILE 218 HA -0.14 0.38 1.22 -0.75 4.18 4.88 3h0wA1 ILE 218 HB -0.01 -0.05 0.04 -0.04 1.89 1.83 3h0wA1 ILE 218 HG12 -0.27 0.04 -0.18 -0.04 1.49 1.04 3h0wA1 ILE 218 HG13 0.05 -0.00 -0.54 -0.04 1.21 0.67 3h0wA1 ILE 218 HG23 -0.12 -0.01 -0.28 -0.04 0.93 0.48 3h0wA1 ILE 218 HD13 0.14 0.01 -0.12 -0.04 0.88 0.87 3h0wA1 ASP 219 H -0.15 0.71 0.31 -0.55 8.40 8.72 3h0wA1 ASP 219 HA -0.08 0.11 0.89 -0.75 4.63 4.80 3h0wA1 ASP 219 HB2 -0.08 0.01 -0.01 -0.04 2.71 2.58 3h0wA1 ASP 219 HB3 -0.13 -0.03 0.24 -0.04 2.70 2.74 3h0wA1 ALA 220 H -0.10 0.18 0.15 -0.55 8.40 8.09 3h0wA1 ALA 220 HA -0.30 0.36 1.24 -0.75 4.34 4.88 3h0wA1 ALA 220 HB3 -0.13 -0.02 -0.07 -0.04 1.41 1.15 3h0wA1 THR 221 H -0.44 0.76 0.42 -0.55 8.28 8.47 3h0wA1 THR 221 HA -0.20 0.08 0.94 -0.75 4.39 4.46 3h0wA1 THR 221 HB -0.36 -0.00 0.06 -0.04 4.32 3.97 3h0wA1 THR 221 HG23 -0.68 -0.01 -0.23 -0.04 1.22 0.27 3h0wA1 MET 222 H -0.14 0.14 0.19 -0.55 8.47 8.11 3h0wA1 MET 222 HA 0.14 0.29 0.94 -0.75 4.52 5.14 3h0wA1 MET 222 HB2 0.02 -0.12 0.13 -0.04 2.15 2.13 3h0wA1 MET 222 HB3 0.09 0.15 -0.06 -0.04 2.03 2.17 3h0wA1 MET 222 HG2 0.19 -0.17 -0.12 -0.04 2.63 2.49 3h0wA1 MET 222 HG3 0.11 -0.03 -0.15 -0.04 2.56 2.46 3h0wA1 MET 222 HE3 0.11 0.04 -0.29 -0.04 2.10 1.93 3h0wA1 PHE 223 H 0.30 0.69 -0.01 -0.55 8.34 8.76 3h0wA1 PHE 223 HA 0.02 0.07 0.72 -0.75 4.62 4.67 3h0wA1 PHE 223 HB2 0.03 0.17 -0.06 -0.04 3.15 3.25 3h0wA1 PHE 223 HB3 0.02 0.00 0.00 -0.04 3.06 3.04 3h0wA1 PHE 223 HD2 0.02 0.01 -0.23 -0.04 7.28 7.03 3h0wA1 PHE 223 HE2 0.00 -0.01 -0.11 -0.04 7.38 7.21 3h0wA1 PHE 223 HZ -0.00 0.00 -0.07 -0.04 7.32 7.20 3h0wA1 ASN 224 H 0.16 0.14 0.14 -0.55 8.53 8.42 3h0wA1 ASN 224 HA 0.08 0.12 0.72 -0.75 4.76 4.93 3h0wA1 ASN 224 HB2 0.04 0.01 0.04 -0.04 2.88 2.94 3h0wA1 ASN 224 HB3 0.07 -0.01 0.17 -0.04 2.79 2.98 3h0wA1 ASN 224 HD21 0.04 -0.01 -0.02 -0.04 7.03 7.00 3h0wA1 ASN 224 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 3h0wA1 PRO 225 HA 0.08 0.02 0.47 -0.51 4.44 4.49 3h0wA1 PRO 225 HB2 0.12 0.04 0.08 -0.04 2.28 2.49 3h0wA1 PRO 225 HB3 0.08 -0.00 0.11 -0.04 2.02 2.17 3h0wA1 PRO 225 HG2 0.06 0.04 0.02 -0.04 2.03 2.10 3h0wA1 PRO 225 HG3 0.08 0.01 0.08 -0.04 2.03 2.16 3h0wA1 PRO 225 HD2 0.06 0.10 0.28 -0.04 3.68 4.07 3h0wA1 PRO 225 HD3 0.06 0.09 0.29 -0.04 3.65 4.05 3h0wA1 CYS 226 H 0.03 0.21 -0.02 -0.55 8.50 8.16 3h0wA1 CYS 226 HA -0.08 0.17 0.91 -0.75 4.58 4.82 3h0wA1 CYS 226 HB2 -0.89 0.09 0.15 -0.04 2.97 2.28 3h0wA1 CYS 226 HB3 -0.83 0.00 -0.08 -0.04 2.97 2.02 3h0wA1 GLY 227 H 0.03 0.66 0.34 -0.55 8.43 8.92 3h0wA1 GLY 227 HA2 0.11 0.17 0.60 -0.51 4.01 4.37 3h0wA1 GLY 227 HA3 0.14 0.11 1.00 -0.51 4.01 4.75 3h0wA1 TYR 228 H 0.26 0.50 0.43 -0.55 8.29 8.93 3h0wA1 TYR 228 HA 0.24 0.28 0.97 -0.75 4.56 5.29 3h0wA1 TYR 228 HB2 0.30 0.08 -0.07 -0.04 3.06 3.33 3h0wA1 TYR 228 HB3 -0.00 -0.06 0.05 -0.04 2.98 2.92 3h0wA1 TYR 228 HD2 0.07 -0.04 -0.24 -0.04 7.15 6.90 3h0wA1 TYR 228 HE2 0.07 -0.02 -0.16 -0.04 6.85 6.69 3h0wA1 SER 229 H -0.37 0.59 0.43 -0.55 8.46 8.56 3h0wA1 SER 229 HA -0.17 0.31 1.06 -0.75 4.49 4.93 3h0wA1 SER 229 HB2 0.22 -0.06 0.10 -0.04 3.95 4.16 3h0wA1 SER 229 HB3 0.13 0.05 0.09 -0.04 3.93 4.17 3h0wA1 MET 230 H -0.42 0.59 0.44 -0.55 8.47 8.53 3h0wA1 MET 230 HA -0.29 0.31 0.83 -0.75 4.52 4.62 3h0wA1 MET 230 HB2 -0.23 0.01 0.00 -0.04 2.15 1.89 3h0wA1 MET 230 HB3 -0.39 -0.02 -0.10 -0.04 2.03 1.47 3h0wA1 MET 230 HG2 0.14 -0.01 -0.15 -0.04 2.63 2.57 3h0wA1 MET 230 HG3 -0.01 0.03 0.05 -0.04 2.56 2.59 3h0wA1 MET 230 HE3 -1.21 0.02 -0.31 -0.04 2.10 0.56 3h0wA1 ASN 231 H -0.22 0.54 0.40 -0.55 8.53 8.70 3h0wA1 ASN 231 HA -0.06 0.24 1.02 -0.75 4.76 5.20 3h0wA1 ASN 231 HB2 -0.15 -0.05 0.19 -0.04 2.88 2.83 3h0wA1 ASN 231 HB3 -0.03 0.04 0.08 -0.04 2.79 2.84 3h0wA1 ASN 231 HD21 -0.32 -0.05 0.01 -0.04 7.03 6.63 3h0wA1 ASN 231 HD22 -0.28 -0.01 0.02 -0.04 7.74 7.42 3h0wA1 GLY 232 H -0.32 0.75 0.43 -0.55 8.43 8.74 3h0wA1 GLY 232 HA2 -0.32 0.36 1.02 -0.51 4.01 4.56 3h0wA1 GLY 232 HA3 -1.36 -0.02 0.29 -0.51 4.01 2.41 3h0wA1 MET 233 H 0.08 0.45 0.32 -0.55 8.47 8.78 3h0wA1 MET 233 HA 0.25 0.29 0.87 -0.75 4.52 5.17 3h0wA1 MET 233 HB2 0.11 -0.07 0.08 -0.04 2.15 2.22 3h0wA1 MET 233 HB3 0.14 0.09 0.04 -0.04 2.03 2.26 3h0wA1 MET 233 HG2 0.28 0.05 0.09 -0.04 2.63 3.01 3h0wA1 MET 233 HG3 0.23 -0.07 -0.45 -0.04 2.56 2.23 3h0wA1 MET 233 HE3 0.04 -0.01 -0.08 -0.04 2.10 2.01 3h0wA1 LYS 234 H 0.17 0.58 0.24 -0.55 8.42 8.86 3h0wA1 LYS 234 HA 0.12 0.30 0.89 -0.75 4.32 4.88 3h0wA1 LYS 234 HB2 0.08 -0.16 0.08 -0.04 1.87 1.83 3h0wA1 LYS 234 HB3 0.07 -0.05 0.10 -0.04 1.79 1.86 3h0wA1 LYS 234 HG2 0.13 0.16 -0.29 -0.04 1.46 1.42 3h0wA1 LYS 234 HG3 0.18 -0.05 -0.24 -0.04 1.46 1.31 3h0wA1 LYS 234 HD2 -0.03 0.08 -0.14 -0.04 1.69 1.56 3h0wA1 LYS 234 HD3 0.01 -0.11 -0.05 -0.04 1.68 1.48 3h0wA1 LYS 234 HE2 0.03 -0.14 0.01 -0.04 2.99 2.85 3h0wA1 LYS 234 HE3 0.03 0.19 -0.01 -0.04 2.99 3.16 3h0wA1 SER 235 H 0.06 0.24 0.19 -0.55 8.46 8.42 3h0wA1 SER 235 HA 0.06 0.12 0.40 -0.75 4.49 4.32 3h0wA1 SER 235 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 3h0wA1 SER 235 HB3 0.04 0.04 0.16 -0.04 3.93 4.13 3h0wA1 ASP 236 H 0.05 0.04 -0.20 -0.55 8.40 7.74 3h0wA1 ASP 236 HA 0.04 0.16 0.50 -0.75 4.63 4.58 3h0wA1 ASP 236 HB2 0.03 0.06 0.15 -0.04 2.71 2.90 3h0wA1 ASP 236 HB3 0.03 -0.00 0.09 -0.04 2.70 2.77 3h0wA1 GLY 237 H 0.07 0.41 -0.57 -0.55 8.43 7.80 3h0wA1 GLY 237 HA2 0.08 0.04 0.26 -0.51 4.01 3.89 3h0wA1 GLY 237 HA3 0.07 0.16 0.72 -0.51 4.01 4.44 3h0wA1 THR 238 H 0.07 -0.06 -0.17 -0.55 8.28 7.57 3h0wA1 THR 238 HA 0.01 0.11 0.45 -0.75 4.39 4.21 3h0wA1 THR 238 HB 0.07 -0.11 0.05 -0.04 4.32 4.28 3h0wA1 THR 238 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 3h0wA1 TYR 239 H -0.23 0.11 0.27 -0.55 8.29 7.89 3h0wA1 TYR 239 HA 0.13 0.35 0.95 -0.75 4.56 5.23 3h0wA1 TYR 239 HB2 -0.51 0.07 0.16 -0.04 3.06 2.74 3h0wA1 TYR 239 HB3 -0.21 0.05 -0.05 -0.04 2.98 2.73 3h0wA1 TYR 239 HD2 -0.44 0.09 -0.17 -0.04 7.15 6.59 3h0wA1 TYR 239 HE2 -0.21 0.03 -0.16 -0.04 6.85 6.46 3h0wA1 TRP 240 H 0.20 0.64 0.41 -0.55 7.97 8.67 3h0wA1 TRP 240 HA -0.36 0.30 0.78 -0.75 4.62 4.59 3h0wA1 TRP 240 HB2 -0.33 0.05 0.11 -0.04 3.23 3.02 3h0wA1 TRP 240 HB3 -0.25 -0.03 0.11 -0.04 3.23 3.02 3h0wA1 TRP 240 HD1 -0.01 -0.06 -0.51 -0.04 7.22 6.59 3h0wA1 TRP 240 HE1 0.05 0.01 -0.24 -0.04 10.20 9.97 3h0wA1 TRP 240 HE3 0.18 0.02 -0.19 -0.04 7.59 7.57 3h0wA1 TRP 240 HZ2 0.07 0.11 -0.07 -0.04 7.44 7.51 3h0wA1 TRP 240 HZ3 0.23 0.03 -0.14 -0.04 7.13 7.21 3h0wA1 TRP 240 HH2 0.10 0.15 -0.16 -0.04 7.19 7.25 3h0wA1 THR 241 H -0.04 0.53 0.39 -0.55 8.28 8.62 3h0wA1 THR 241 HA -0.07 0.20 0.80 -0.75 4.39 4.57 3h0wA1 THR 241 HB 0.41 -0.01 -0.05 -0.04 4.32 4.63 3h0wA1 THR 241 HG23 0.23 -0.02 -0.08 -0.04 1.22 1.31 3h0wA1 ILE 242 H -0.22 0.50 0.32 -0.55 8.25 8.30 3h0wA1 ILE 242 HA 0.01 0.43 1.03 -0.75 4.18 4.90 3h0wA1 ILE 242 HB 0.15 -0.09 0.04 -0.04 1.89 1.95 3h0wA1 ILE 242 HG12 0.47 0.08 0.09 -0.04 1.49 2.09 3h0wA1 ILE 242 HG13 0.34 -0.13 -0.48 -0.04 1.21 0.90 3h0wA1 ILE 242 HG23 0.09 0.02 -0.19 -0.04 0.93 0.81 3h0wA1 ILE 242 HD13 0.68 -0.00 -0.12 -0.04 0.88 1.40 3h0wA1 HIS 243 H 0.02 0.43 0.34 -0.55 8.41 8.64 3h0wA1 HIS 243 HA 0.07 0.27 1.13 -0.75 4.63 5.34 3h0wA1 HIS 243 HB2 0.06 -0.07 0.13 -0.04 3.26 3.34 3h0wA1 HIS 243 HB3 0.04 0.02 0.06 -0.04 3.20 3.28 3h0wA1 HIS 243 HD2 0.06 -0.03 -0.22 -0.04 6.97 6.73 3h0wA1 HIS 243 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 3h0wA1 ILE 244 H 0.13 0.81 0.44 -0.55 8.25 9.08 3h0wA1 ILE 244 HA -0.07 0.29 1.22 -0.75 4.18 4.86 3h0wA1 ILE 244 HB -0.14 -0.07 0.16 -0.04 1.89 1.80 3h0wA1 ILE 244 HG12 -0.47 0.05 -0.14 -0.04 1.49 0.88 3h0wA1 ILE 244 HG13 -0.14 -0.12 -0.42 -0.04 1.21 0.49 3h0wA1 ILE 244 HG23 -0.32 0.01 -0.18 -0.04 0.93 0.39 3h0wA1 ILE 244 HD13 -0.97 0.01 -0.15 -0.04 0.88 -0.28 3h0wA1 THR 245 H 0.05 0.82 0.33 -0.55 8.28 8.93 3h0wA1 THR 245 HA 0.07 0.09 0.81 -0.75 4.39 4.60 3h0wA1 THR 245 HB 0.21 0.04 0.34 -0.04 4.32 4.88 3h0wA1 THR 245 HG23 0.27 -0.01 -0.00 -0.04 1.22 1.44 3h0wA1 PRO 246 HA 0.09 0.12 0.62 -0.51 4.44 4.76 3h0wA1 PRO 246 HB2 0.33 0.08 -0.05 -0.04 2.28 2.60 3h0wA1 PRO 246 HB3 0.23 0.04 0.06 -0.04 2.02 2.31 3h0wA1 PRO 246 HG2 -0.35 -0.02 -0.06 -0.04 2.03 1.56 3h0wA1 PRO 246 HG3 -0.12 0.19 0.04 -0.04 2.03 2.09 3h0wA1 PRO 246 HD2 -0.02 0.07 0.18 -0.04 3.68 3.88 3h0wA1 PRO 246 HD3 0.04 0.19 -0.09 -0.04 3.65 3.75 3h0wA1 GLU 247 H -0.08 0.05 -0.25 -0.55 8.60 7.78 3h0wA1 GLU 247 HA 0.01 0.11 0.35 -0.75 4.29 4.01 3h0wA1 GLU 247 HB2 -0.98 0.01 -0.04 -0.04 2.09 1.04 3h0wA1 GLU 247 HB3 -0.75 -0.06 -0.04 -0.04 1.99 1.09 3h0wA1 GLU 247 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 3h0wA1 GLU 247 HG3 -0.01 0.05 -0.00 -0.04 2.34 2.33 3h0wA1 PRO 248 HA -0.02 0.13 0.41 -0.51 4.44 4.45 3h0wA1 PRO 248 HB2 -0.03 -0.03 0.07 -0.04 2.28 2.25 3h0wA1 PRO 248 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 3h0wA1 PRO 248 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 3h0wA1 PRO 248 HG3 0.01 0.11 0.12 -0.04 2.03 2.24 3h0wA1 PRO 248 HD2 -0.05 0.03 0.18 -0.04 3.68 3.80 3h0wA1 PRO 248 HD3 0.10 0.18 0.22 -0.04 3.65 4.11 3h0wA1 GLU 249 H -0.23 0.08 -0.17 -0.55 8.60 7.74 3h0wA1 GLU 249 HA 0.02 0.11 0.44 -0.75 4.29 4.11 3h0wA1 GLU 249 HB2 0.07 -0.01 -0.01 -0.04 2.09 2.09 3h0wA1 GLU 249 HB3 0.19 0.03 0.07 -0.04 1.99 2.24 3h0wA1 GLU 249 HG2 0.10 0.01 0.02 -0.04 2.34 2.43 3h0wA1 GLU 249 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 3h0wA1 PHE 250 H -0.52 0.29 -0.45 -0.55 8.34 7.11 3h0wA1 PHE 250 HA 0.06 0.14 0.61 -0.75 4.62 4.67 3h0wA1 PHE 250 HB2 0.03 -0.03 0.15 -0.04 3.15 3.26 3h0wA1 PHE 250 HB3 0.03 0.08 -0.11 -0.04 3.06 3.02 3h0wA1 PHE 250 HD2 0.04 0.04 -0.17 -0.04 7.28 7.14 3h0wA1 PHE 250 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 3h0wA1 PHE 250 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 3h0wA1 SER 251 H 0.02 0.15 -0.00 -0.55 8.46 8.08 3h0wA1 SER 251 HA 0.07 0.26 0.42 -0.75 4.49 4.48 3h0wA1 SER 251 HB2 0.07 -0.00 0.02 -0.04 3.95 4.00 3h0wA1 SER 251 HB3 0.02 0.15 -0.09 -0.04 3.93 3.97 3h0wA1 TYR 252 H 0.14 0.57 0.41 -0.55 8.29 8.86 3h0wA1 TYR 252 HA 0.04 0.27 0.85 -0.75 4.56 4.96 3h0wA1 TYR 252 HB2 0.10 0.12 -0.16 -0.04 3.06 3.08 3h0wA1 TYR 252 HB3 0.08 -0.10 0.10 -0.04 2.98 3.01 3h0wA1 TYR 252 HD2 0.06 -0.01 -0.07 -0.04 7.15 7.09 3h0wA1 TYR 252 HE2 0.07 -0.04 -0.11 -0.04 6.85 6.73 3h0wA1 VAL 253 H -0.66 0.63 0.35 -0.55 8.24 8.01 3h0wA1 VAL 253 HA -0.28 0.34 1.05 -0.75 4.13 4.48 3h0wA1 VAL 253 HB -0.53 -0.06 0.04 -0.04 2.12 1.54 3h0wA1 VAL 253 HG13 -1.17 0.00 -0.19 -0.04 0.97 -0.43 3h0wA1 VAL 253 HG23 -0.35 -0.02 -0.21 -0.04 0.95 0.32 3h0wA1 SER 254 H -0.14 0.51 0.40 -0.55 8.46 8.68 3h0wA1 SER 254 HA -0.15 0.26 1.21 -0.75 4.49 5.05 3h0wA1 SER 254 HB2 0.12 0.01 0.06 -0.04 3.95 4.09 3h0wA1 SER 254 HB3 0.15 -0.01 0.04 -0.04 3.93 4.07 3h0wA1 PHE 255 H 0.10 0.48 0.37 -0.55 8.34 8.72 3h0wA1 PHE 255 HA 0.06 0.29 0.95 -0.75 4.62 5.16 3h0wA1 PHE 255 HB2 -0.00 0.03 -0.02 -0.04 3.15 3.12 3h0wA1 PHE 255 HB3 -0.05 -0.01 0.17 -0.04 3.06 3.12 3h0wA1 PHE 255 HD2 0.12 -0.04 -0.16 -0.04 7.28 7.16 3h0wA1 PHE 255 HE2 0.05 -0.02 -0.17 -0.04 7.38 7.19 3h0wA1 PHE 255 HZ -0.16 -0.02 -0.15 -0.04 7.32 6.95 3h0wA1 GLU 256 H -0.41 0.50 0.39 -0.55 8.60 8.53 3h0wA1 GLU 256 HA -0.16 0.37 1.08 -0.75 4.29 4.83 3h0wA1 GLU 256 HB2 0.03 -0.02 -0.08 -0.04 2.09 1.99 3h0wA1 GLU 256 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 3h0wA1 GLU 256 HG2 0.00 -0.00 -0.18 -0.04 2.34 2.12 3h0wA1 GLU 256 HG3 0.02 0.04 -0.01 -0.04 2.34 2.34 3h0wA1 THR 257 H -0.23 0.60 0.41 -0.55 8.28 8.51 3h0wA1 THR 257 HA -0.64 0.21 0.66 -0.75 4.39 3.87 3h0wA1 THR 257 HB -0.42 0.06 -0.02 -0.04 4.32 3.90 3h0wA1 THR 257 HG23 0.00 0.01 -0.09 -0.04 1.22 1.11 3h0wA1 ASN 258 H -0.72 0.35 0.30 -0.55 8.53 7.91 3h0wA1 ASN 258 HA -0.16 0.31 1.00 -0.75 4.76 5.16 3h0wA1 ASN 258 HB2 -0.05 0.09 0.29 -0.04 2.88 3.18 3h0wA1 ASN 258 HB3 -0.19 -0.04 0.11 -0.04 2.79 2.63 3h0wA1 ASN 258 HD21 0.12 0.28 0.08 -0.04 7.03 7.47 3h0wA1 ASN 258 HD22 0.12 -0.01 0.05 -0.04 7.74 7.86 3h0wA1 LEU 259 H -0.15 0.01 -0.12 -0.55 8.37 7.56 3h0wA1 LEU 259 HA -0.06 -0.03 0.39 -0.75 4.35 3.91 3h0wA1 LEU 259 HB2 -0.12 -0.01 0.04 -0.04 1.64 1.51 3h0wA1 LEU 259 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 3h0wA1 LEU 259 HG -0.06 0.12 -0.43 -0.04 1.64 1.22 3h0wA1 LEU 259 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.77 3h0wA1 LEU 259 HD23 -0.12 -0.01 -0.09 -0.04 0.89 0.63 3h0wA1 SER 260 H -0.02 0.07 0.16 -0.55 8.46 8.13 3h0wA1 SER 260 HA 0.05 0.12 0.53 -0.75 4.49 4.44 3h0wA1 SER 260 HB2 0.01 0.07 0.10 -0.04 3.95 4.09 3h0wA1 SER 260 HB3 -0.02 -0.06 0.13 -0.04 3.93 3.94 3h0wA1 GLN 261 H -0.16 0.34 0.13 -0.55 8.47 8.23 3h0wA1 GLN 261 HA -0.23 0.12 0.69 -0.75 4.36 4.19 3h0wA1 GLN 261 HB2 -1.63 -0.01 -0.24 -0.04 2.15 0.23 3h0wA1 GLN 261 HB3 -0.56 0.02 -0.13 -0.04 2.02 1.31 3h0wA1 GLN 261 HG2 -0.22 0.03 -0.81 -0.04 2.40 1.36 3h0wA1 GLN 261 HG3 -0.37 -0.06 -0.20 -0.04 2.39 1.73 3h0wA1 GLN 261 HE21 -0.12 -0.05 0.02 -0.04 6.97 6.77 3h0wA1 GLN 261 HE22 -0.14 0.54 0.03 -0.04 7.69 8.08 3h0wA1 THR 262 H -0.18 0.14 0.12 -0.55 8.28 7.81 3h0wA1 THR 262 HA -0.09 0.14 0.49 -0.75 4.39 4.18 3h0wA1 THR 262 HB -0.10 -0.05 0.13 -0.04 4.32 4.26 3h0wA1 THR 262 HG23 -0.05 0.01 -0.03 -0.04 1.22 1.10 3h0wA1 SER 263 H -0.23 0.15 -0.02 -0.55 8.46 7.81 3h0wA1 SER 263 HA -0.09 0.23 0.70 -0.75 4.49 4.58 3h0wA1 SER 263 HB2 -0.07 0.15 -0.10 -0.04 3.95 3.90 3h0wA1 SER 263 HB3 -0.10 -0.03 0.05 -0.04 3.93 3.81 3h0wA1 TYR 264 H 0.09 0.28 0.04 -0.55 8.29 8.14 3h0wA1 TYR 264 HA -0.07 0.16 0.66 -0.75 4.56 4.56 3h0wA1 TYR 264 HB2 -0.07 0.07 -0.01 -0.04 3.06 3.00 3h0wA1 TYR 264 HB3 -0.07 -0.02 0.06 -0.04 2.98 2.91 3h0wA1 TYR 264 HD2 -0.05 -0.03 -0.12 -0.04 7.15 6.91 3h0wA1 TYR 264 HE2 -0.05 0.12 -0.12 -0.04 6.85 6.76 3h0wA1 ASP 265 H -0.03 0.10 -0.29 -0.55 8.40 7.64 3h0wA1 ASP 265 HA -0.03 0.09 0.30 -0.75 4.63 4.23 3h0wA1 ASP 265 HB2 -0.05 -0.01 0.04 -0.04 2.71 2.64 3h0wA1 ASP 265 HB3 -0.04 0.02 -0.02 -0.04 2.70 2.62 3h0wA1 ASP 266 H -0.08 0.14 -0.19 -0.55 8.40 7.72 3h0wA1 ASP 266 HA -0.08 0.08 0.38 -0.75 4.63 4.26 3h0wA1 ASP 266 HB2 -0.10 0.01 0.06 -0.04 2.71 2.64 3h0wA1 ASP 266 HB3 -0.09 0.09 -0.03 -0.04 2.70 2.63 3h0wA1 LEU 267 H -0.09 0.09 -0.23 -0.55 8.37 7.60 3h0wA1 LEU 267 HA -0.15 0.12 0.38 -0.75 4.35 3.95 3h0wA1 LEU 267 HB2 -0.07 0.01 0.05 -0.04 1.64 1.58 3h0wA1 LEU 267 HB3 0.03 0.03 0.05 -0.04 1.64 1.71 3h0wA1 LEU 267 HG -0.18 -0.02 -0.25 -0.04 1.64 1.15 3h0wA1 LEU 267 HD13 -0.18 0.00 -0.02 -0.04 0.93 0.70 3h0wA1 LEU 267 HD23 0.19 -0.00 -0.11 -0.04 0.89 0.93 3h0wA1 ILE 268 H -0.07 0.65 -0.13 -0.55 8.25 8.15 3h0wA1 ILE 268 HA -0.23 0.02 0.33 -0.75 4.18 3.54 3h0wA1 ILE 268 HB -0.10 0.04 0.05 -0.04 1.89 1.85 3h0wA1 ILE 268 HG12 -0.09 -0.01 -0.07 -0.04 1.49 1.28 3h0wA1 ILE 268 HG13 -0.01 0.05 -0.01 -0.04 1.21 1.20 3h0wA1 ILE 268 HG23 -0.22 -0.00 -0.20 -0.04 0.93 0.47 3h0wA1 ILE 268 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 3h0wA1 ARG 269 H -0.14 0.51 -0.23 -0.55 8.46 8.06 3h0wA1 ARG 269 HA -0.18 0.00 0.33 -0.75 4.34 3.74 3h0wA1 ARG 269 HB2 -0.10 -0.04 0.11 -0.04 1.90 1.82 3h0wA1 ARG 269 HB3 -0.10 0.13 0.17 -0.04 1.80 1.95 3h0wA1 ARG 269 HG2 -0.08 0.05 -0.19 -0.04 1.67 1.40 3h0wA1 ARG 269 HG3 -0.08 -0.02 0.02 -0.04 1.67 1.55 3h0wA1 ARG 269 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.09 3h0wA1 ARG 269 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 3h0wA1 LYS 270 H -0.16 0.52 -0.15 -0.55 8.42 8.08 3h0wA1 LYS 270 HA -0.14 0.01 0.37 -0.75 4.32 3.81 3h0wA1 LYS 270 HB2 -0.19 0.09 0.17 -0.04 1.87 1.91 3h0wA1 LYS 270 HB3 -0.16 0.00 -0.02 -0.04 1.79 1.58 3h0wA1 LYS 270 HG2 -0.11 -0.06 0.01 -0.04 1.46 1.26 3h0wA1 LYS 270 HG3 -0.12 0.21 0.05 -0.04 1.46 1.56 3h0wA1 LYS 270 HD2 -0.14 0.00 -0.02 -0.04 1.69 1.49 3h0wA1 LYS 270 HD3 -0.12 0.05 -0.01 -0.04 1.68 1.56 3h0wA1 LYS 270 HE2 -0.09 0.04 -0.03 -0.04 2.99 2.86 3h0wA1 LYS 270 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.79 3h0wA1 VAL 271 H -0.28 0.58 -0.12 -0.55 8.24 7.88 3h0wA1 VAL 271 HA -0.23 0.04 0.36 -0.75 4.13 3.54 3h0wA1 VAL 271 HB -0.39 0.08 0.10 -0.04 2.12 1.86 3h0wA1 VAL 271 HG13 -0.15 -0.02 -0.17 -0.04 0.97 0.58 3h0wA1 VAL 271 HG23 -0.89 0.05 -0.03 -0.04 0.95 0.03 3h0wA1 VAL 272 H -0.30 0.61 -0.13 -0.55 8.24 7.86 3h0wA1 VAL 272 HA -0.26 -0.02 0.33 -0.75 4.13 3.43 3h0wA1 VAL 272 HB -0.33 0.09 0.06 -0.04 2.12 1.89 3h0wA1 VAL 272 HG13 -0.31 -0.00 -0.14 -0.04 0.97 0.47 3h0wA1 VAL 272 HG23 -1.05 0.01 -0.08 -0.04 0.95 -0.22 3h0wA1 GLU 273 H -0.15 0.43 -0.35 -0.55 8.60 7.98 3h0wA1 GLU 273 HA -0.04 0.01 0.43 -0.75 4.29 3.93 3h0wA1 GLU 273 HB2 -0.11 0.13 0.14 -0.04 2.09 2.21 3h0wA1 GLU 273 HB3 -0.08 -0.05 -0.01 -0.04 1.99 1.81 3h0wA1 GLU 273 HG2 -0.04 -0.06 0.00 -0.04 2.34 2.20 3h0wA1 GLU 273 HG3 -0.08 0.20 0.04 -0.04 2.34 2.47 3h0wA1 VAL 274 H -0.20 0.38 -0.20 -0.55 8.24 7.68 3h0wA1 VAL 274 HA -0.21 0.06 0.47 -0.75 4.13 3.70 3h0wA1 VAL 274 HB -0.51 0.07 0.15 -0.04 2.12 1.79 3h0wA1 VAL 274 HG13 -0.93 0.03 -0.25 -0.04 0.97 -0.22 3h0wA1 VAL 274 HG23 -0.21 0.03 -0.05 -0.04 0.95 0.68 3h0wA1 PHE 275 H -0.12 0.45 -0.10 -0.55 8.34 8.01 3h0wA1 PHE 275 HA 0.02 0.15 0.60 -0.75 4.62 4.63 3h0wA1 PHE 275 HB2 -0.12 0.05 -0.04 -0.04 3.15 2.99 3h0wA1 PHE 275 HB3 -0.06 -0.09 -0.10 -0.04 3.06 2.77 3h0wA1 PHE 275 HD2 -0.09 0.05 -0.11 -0.04 7.28 7.09 3h0wA1 PHE 275 HE2 -0.17 -0.03 -0.13 -0.04 7.38 7.00 3h0wA1 PHE 275 HZ -0.01 -0.06 -0.14 -0.04 7.32 7.07 3h0wA1 LYS 276 H 0.03 0.52 -0.14 -0.55 8.42 8.28 3h0wA1 LYS 276 HA 0.10 0.14 0.34 -0.75 4.32 4.15 3h0wA1 LYS 276 HB2 0.07 -0.04 -0.00 -0.04 1.87 1.86 3h0wA1 LYS 276 HB3 0.06 -0.06 0.15 -0.04 1.79 1.90 3h0wA1 LYS 276 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 3h0wA1 LYS 276 HG3 0.01 0.16 -0.31 -0.04 1.46 1.28 3h0wA1 LYS 276 HD2 0.02 -0.12 -0.03 -0.04 1.69 1.51 3h0wA1 LYS 276 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 3h0wA1 LYS 276 HE2 -0.02 0.10 -0.01 -0.04 2.99 3.02 3h0wA1 LYS 276 HE3 -0.01 -0.11 -0.01 -0.04 2.99 2.82 3h0wA1 PRO 277 HA 0.13 0.06 0.37 -0.51 4.44 4.49 3h0wA1 PRO 277 HB2 0.18 0.11 -0.07 -0.04 2.28 2.46 3h0wA1 PRO 277 HB3 0.02 -0.06 -0.07 -0.04 2.02 1.88 3h0wA1 PRO 277 HG2 0.12 0.02 -0.17 -0.04 2.03 1.96 3h0wA1 PRO 277 HG3 -0.36 -0.03 -0.13 -0.04 2.03 1.47 3h0wA1 PRO 277 HD2 0.05 0.20 0.15 -0.04 3.68 4.03 3h0wA1 PRO 277 HD3 0.01 0.02 -0.09 -0.04 3.65 3.55 3h0wA1 GLY 278 H 0.16 0.45 0.18 -0.55 8.43 8.68 3h0wA1 GLY 278 HA2 0.16 0.05 0.65 -0.51 4.01 4.37 3h0wA1 GLY 278 HA3 0.13 0.03 0.43 -0.51 4.01 4.10 3h0wA1 LYS 279 H 0.23 0.41 0.15 -0.55 8.42 8.65 3h0wA1 LYS 279 HA 0.26 0.12 0.53 -0.75 4.32 4.48 3h0wA1 LYS 279 HB2 0.09 0.12 0.25 -0.04 1.87 2.29 3h0wA1 LYS 279 HB3 0.13 0.02 -0.00 -0.04 1.79 1.90 3h0wA1 LYS 279 HG2 0.13 -0.05 -0.14 -0.04 1.46 1.35 3h0wA1 LYS 279 HG3 0.14 -0.03 -0.17 -0.04 1.46 1.35 3h0wA1 LYS 279 HD2 0.08 0.00 -0.02 -0.04 1.69 1.71 3h0wA1 LYS 279 HD3 0.09 0.01 -0.04 -0.04 1.68 1.70 3h0wA1 LYS 279 HE2 0.11 -0.01 -0.06 -0.04 2.99 2.99 3h0wA1 LYS 279 HE3 0.13 -0.01 -0.07 -0.04 2.99 2.99 3h0wA1 PHE 280 H -0.12 0.62 0.33 -0.55 8.34 8.62 3h0wA1 PHE 280 HA 0.01 0.17 0.68 -0.75 4.62 4.73 3h0wA1 PHE 280 HB2 -0.10 0.06 -0.06 -0.04 3.15 3.02 3h0wA1 PHE 280 HB3 -0.08 0.05 -0.18 -0.04 3.06 2.80 3h0wA1 PHE 280 HD2 -0.23 0.04 -0.45 -0.04 7.28 6.59 3h0wA1 PHE 280 HE2 -1.26 0.01 -0.26 -0.04 7.38 5.83 3h0wA1 PHE 280 HZ -1.12 -0.01 -0.23 -0.04 7.32 5.92 3h0wA1 VAL 281 H 0.14 0.58 0.41 -0.55 8.24 8.82 3h0wA1 VAL 281 HA -0.26 0.24 1.15 -0.75 4.13 4.51 3h0wA1 VAL 281 HB -0.38 0.08 0.16 -0.04 2.12 1.93 3h0wA1 VAL 281 HG13 0.04 -0.03 -0.09 -0.04 0.97 0.85 3h0wA1 VAL 281 HG23 0.13 -0.00 -0.05 -0.04 0.95 0.99 3h0wA1 THR 282 H -0.39 0.58 0.42 -0.55 8.28 8.34 3h0wA1 THR 282 HA -0.09 0.33 1.10 -0.75 4.39 4.97 3h0wA1 THR 282 HB -0.12 0.05 0.09 -0.04 4.32 4.30 3h0wA1 THR 282 HG23 0.14 -0.01 -0.17 -0.04 1.22 1.13 3h0wA1 THR 283 H -0.22 0.55 0.40 -0.55 8.28 8.46 3h0wA1 THR 283 HA -0.52 0.27 1.02 -0.75 4.39 4.42 3h0wA1 THR 283 HB -0.50 0.01 -0.02 -0.04 4.32 3.77 3h0wA1 THR 283 HG23 -1.10 -0.01 -0.21 -0.04 1.22 -0.14 3h0wA1 LEU 284 H -0.86 0.50 0.34 -0.55 8.37 7.80 3h0wA1 LEU 284 HA -0.26 0.34 1.12 -0.75 4.35 4.80 3h0wA1 LEU 284 HB2 -0.34 -0.04 -0.07 -0.04 1.64 1.16 3h0wA1 LEU 284 HB3 -0.39 -0.03 0.15 -0.04 1.64 1.33 3h0wA1 LEU 284 HG -0.18 0.03 -0.33 -0.04 1.64 1.12 3h0wA1 LEU 284 HD13 -0.49 0.03 -0.05 -0.04 0.93 0.37 3h0wA1 LEU 284 HD23 -0.10 -0.02 -0.24 -0.04 0.89 0.49 3h0wA1 PHE 285 H 0.03 0.64 0.37 -0.55 8.34 8.84 3h0wA1 PHE 285 HA 0.10 0.29 1.06 -0.75 4.62 5.32 3h0wA1 PHE 285 HB2 -0.08 -0.01 0.14 -0.04 3.15 3.15 3h0wA1 PHE 285 HB3 -0.08 0.01 -0.10 -0.04 3.06 2.86 3h0wA1 PHE 285 HD2 0.08 0.04 -0.15 -0.04 7.28 7.20 3h0wA1 PHE 285 HE2 0.44 -0.03 -0.18 -0.04 7.38 7.57 3h0wA1 PHE 285 HZ 0.18 -0.02 -0.17 -0.04 7.32 7.28 3h0wA1 VAL 286 H 0.19 0.70 0.32 -0.55 8.24 8.91 3h0wA1 VAL 286 HA 0.10 0.22 0.90 -0.75 4.13 4.60 3h0wA1 VAL 286 HB 0.06 -0.06 0.11 -0.04 2.12 2.18 3h0wA1 VAL 286 HG13 0.07 0.04 -0.00 -0.04 0.97 1.04 3h0wA1 VAL 286 HG23 0.03 -0.02 -0.23 -0.04 0.95 0.69 3h0wA1 ASN 287 H 0.12 0.58 0.18 -0.55 8.53 8.87 3h0wA1 ASN 287 HA 0.23 0.26 0.83 -0.75 4.76 5.33 3h0wA1 ASN 287 HB2 0.23 -0.03 0.22 -0.04 2.88 3.26 3h0wA1 ASN 287 HB3 0.21 -0.07 -0.04 -0.04 2.79 2.85 3h0wA1 ASN 287 HD21 0.09 0.05 0.08 -0.04 7.03 7.22 3h0wA1 ASN 287 HD22 0.15 -0.09 0.20 -0.04 7.74 7.95 3h0wA1 GLN 300 HA 0.03 -0.20 0.17 -0.75 4.36 3.60 3h0wA1 GLN 300 HB2 0.11 0.04 -0.01 -0.04 2.15 2.25 3h0wA1 GLN 300 HB3 0.18 0.02 -0.17 -0.04 2.02 2.01 3h0wA1 GLN 300 HG2 0.02 -0.10 -0.07 -0.04 2.40 2.21 3h0wA1 GLN 300 HG3 0.01 0.01 -0.03 -0.04 2.39 2.33 3h0wA1 GLN 300 HE21 -0.11 0.04 -0.15 -0.04 6.97 6.71 3h0wA1 GLN 300 HE22 -0.06 -0.01 -0.08 -0.04 7.69 7.50 3h0wA1 LYS 301 H 0.02 -0.08 0.04 -0.55 8.42 7.84 3h0wA1 LYS 301 HA 0.11 0.25 0.89 -0.75 4.32 4.82 3h0wA1 LYS 301 HB2 0.03 0.05 -0.06 -0.04 1.87 1.84 3h0wA1 LYS 301 HB3 0.02 -0.15 0.09 -0.04 1.79 1.70 3h0wA1 LYS 301 HG2 0.04 0.01 -0.43 -0.04 1.46 1.03 3h0wA1 LYS 301 HG3 0.05 0.06 -0.06 -0.04 1.46 1.47 3h0wA1 LYS 301 HD2 0.02 -0.00 -0.08 -0.04 1.69 1.58 3h0wA1 LYS 301 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 3h0wA1 LYS 301 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 3h0wA1 LYS 301 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 3h0wA1 ILE 302 H -0.02 -0.05 0.07 -0.55 8.25 7.70 3h0wA1 ILE 302 HA -0.05 -0.07 0.37 -0.75 4.18 3.68 3h0wA1 ILE 302 HB -0.39 0.20 -0.05 -0.04 1.89 1.61 3h0wA1 ILE 302 HG12 -0.27 -0.13 -0.47 -0.04 1.49 0.58 3h0wA1 ILE 302 HG13 -0.59 0.05 -0.25 -0.04 1.21 0.38 3h0wA1 ILE 302 HG23 -0.11 0.03 -0.21 -0.04 0.93 0.59 3h0wA1 ILE 302 HD13 -0.16 -0.01 -0.08 -0.04 0.88 0.60 3h0wA1 GLU 303 H 0.03 0.04 0.09 -0.55 8.60 8.21 3h0wA1 GLU 303 HA 0.05 0.10 0.44 -0.75 4.29 4.12 3h0wA1 GLU 303 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 3h0wA1 GLU 303 HB3 0.01 0.03 0.01 -0.04 1.99 2.01 3h0wA1 GLU 303 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 3h0wA1 GLU 303 HG3 0.01 -0.08 0.04 -0.04 2.34 2.26 3h0wA1 GLY 304 H 0.02 0.13 0.14 -0.55 8.43 8.17 3h0wA1 GLY 304 HA2 -0.10 -0.03 0.35 -0.51 4.01 3.71 3h0wA1 GLY 304 HA3 -0.16 0.15 0.62 -0.51 4.01 4.12 3h0wA1 PHE 305 H 0.21 0.32 -0.33 -0.55 8.34 7.98 3h0wA1 PHE 305 HA 0.06 0.22 1.05 -0.75 4.62 5.19 3h0wA1 PHE 305 HB2 -0.03 0.09 -0.13 -0.04 3.15 3.03 3h0wA1 PHE 305 HB3 0.12 -0.07 -0.17 -0.04 3.06 2.90 3h0wA1 PHE 305 HD2 0.05 0.00 -0.50 -0.04 7.28 6.79 3h0wA1 PHE 305 HE2 0.10 0.03 -0.32 -0.04 7.38 7.15 3h0wA1 PHE 305 HZ 0.07 0.15 -0.13 -0.04 7.32 7.37 3h0wA1 LYS 306 H 0.19 0.71 0.38 -0.55 8.42 9.15 3h0wA1 LYS 306 HA 0.11 0.12 0.84 -0.75 4.32 4.64 3h0wA1 LYS 306 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 3h0wA1 LYS 306 HB3 0.06 0.03 0.18 -0.04 1.79 2.02 3h0wA1 LYS 306 HG2 -0.00 0.03 -0.45 -0.04 1.46 1.00 3h0wA1 LYS 306 HG3 0.01 -0.00 0.00 -0.04 1.46 1.43 3h0wA1 LYS 306 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 3h0wA1 LYS 306 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 3h0wA1 LYS 306 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3h0wA1 LYS 306 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 3h0wA1 ARG 307 H 0.04 0.17 0.17 -0.55 8.46 8.29 3h0wA1 ARG 307 HA -0.66 0.14 0.78 -0.75 4.34 3.84 3h0wA1 ARG 307 HB2 -0.17 0.09 0.11 -0.04 1.90 1.88 3h0wA1 ARG 307 HB3 -0.16 -0.04 0.16 -0.04 1.80 1.72 3h0wA1 ARG 307 HG2 -0.46 -0.04 -0.19 -0.04 1.67 0.94 3h0wA1 ARG 307 HG3 -1.18 -0.03 0.02 -0.04 1.67 0.45 3h0wA1 ARG 307 HD2 -0.28 -0.04 -0.06 -0.04 3.22 2.80 3h0wA1 ARG 307 HD3 -0.17 0.12 -0.00 -0.04 3.22 3.12 3h0wA1 LEU 308 H -0.31 0.57 0.43 -0.55 8.37 8.51 3h0wA1 LEU 308 HA -0.08 0.10 0.63 -0.75 4.35 4.24 3h0wA1 LEU 308 HB2 -0.11 -0.07 0.07 -0.04 1.64 1.50 3h0wA1 LEU 308 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.53 3h0wA1 LEU 308 HG -0.08 0.10 -0.02 -0.04 1.64 1.60 3h0wA1 LEU 308 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3h0wA1 LEU 308 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.75 3h0wA1 ASP 309 H -0.26 0.26 0.30 -0.55 8.40 8.15 3h0wA1 ASP 309 HA -0.07 0.22 0.77 -0.75 4.63 4.80 3h0wA1 ASP 309 HB2 0.09 -0.06 0.02 -0.04 2.71 2.72 3h0wA1 ASP 309 HB3 0.09 -0.02 0.01 -0.04 2.70 2.74 3h0wA1 CYS 310 H -0.03 0.29 0.15 -0.55 8.50 8.36 3h0wA1 CYS 310 HA -0.12 0.29 0.89 -0.75 4.58 4.89 3h0wA1 CYS 310 HB2 -0.17 0.06 -0.04 -0.04 2.97 2.78 3h0wA1 CYS 310 HB3 -0.08 -0.03 0.09 -0.04 2.97 2.91 3h0wA1 GLN 311 H 0.04 0.75 0.37 -0.55 8.47 9.08 3h0wA1 GLN 311 HA 0.02 0.15 0.94 -0.75 4.36 4.72 3h0wA1 GLN 311 HB2 0.18 -0.09 0.10 -0.04 2.15 2.30 3h0wA1 GLN 311 HB3 0.08 0.11 0.08 -0.04 2.02 2.25 3h0wA1 GLN 311 HG2 0.05 0.15 0.04 -0.04 2.40 2.60 3h0wA1 GLN 311 HG3 0.11 -0.13 -0.45 -0.04 2.39 1.88 3h0wA1 GLN 311 HE21 -0.00 0.15 0.04 -0.04 6.97 7.11 3h0wA1 GLN 311 HE22 0.04 0.04 -0.03 -0.04 7.69 7.70 3h0wA1 SER 312 H -0.01 0.18 0.25 -0.55 8.46 8.34 3h0wA1 SER 312 HA -0.11 0.34 1.15 -0.75 4.49 5.12 3h0wA1 SER 312 HB2 -0.05 -0.04 0.10 -0.04 3.95 3.93 3h0wA1 SER 312 HB3 -0.08 0.04 0.13 -0.04 3.93 3.98 3h0wA1 ALA 313 H -0.11 0.58 0.42 -0.55 8.40 8.75 3h0wA1 ALA 313 HA -0.12 0.09 0.64 -0.75 4.34 4.20 3h0wA1 ALA 313 HB3 -0.24 0.01 -0.12 -0.04 1.41 1.03 3h0wA1 MET 314 H -0.20 0.20 0.14 -0.55 8.47 8.06 3h0wA1 MET 314 HA -0.18 0.38 1.17 -0.75 4.52 5.13 3h0wA1 MET 314 HB2 -0.05 -0.05 0.17 -0.04 2.15 2.18 3h0wA1 MET 314 HB3 -0.02 0.09 -0.02 -0.04 2.03 2.04 3h0wA1 MET 314 HG2 -0.04 0.05 -0.05 -0.04 2.63 2.55 3h0wA1 MET 314 HG3 -0.06 -0.10 -0.23 -0.04 2.56 2.13 3h0wA1 MET 314 HE3 0.01 0.01 -0.09 -0.04 2.10 2.00 3h0wA1 PHE 315 H -0.07 1.06 0.27 -0.55 8.34 9.05 3h0wA1 PHE 315 HA 0.07 0.16 0.61 -0.75 4.62 4.71 3h0wA1 PHE 315 HB2 0.63 -0.14 0.21 -0.04 3.15 3.80 3h0wA1 PHE 315 HB3 0.33 0.02 0.14 -0.04 3.06 3.50 3h0wA1 PHE 315 HD2 0.13 0.00 -0.16 -0.04 7.28 7.21 3h0wA1 PHE 315 HE2 -0.59 0.00 -0.19 -0.04 7.38 6.56 3h0wA1 PHE 315 HZ -0.30 -0.01 -0.20 -0.04 7.32 6.77 3h0wA1 ASN 316 H -0.00 0.09 0.14 -0.55 8.53 8.20 3h0wA1 ASN 316 HA -0.09 0.16 0.36 -0.75 4.76 4.45 3h0wA1 ASN 316 HB2 -1.39 -0.03 0.25 -0.04 2.88 1.67 3h0wA1 ASN 316 HB3 -0.61 -0.06 0.20 -0.04 2.79 2.27 3h0wA1 ASN 316 HD21 -0.03 -0.11 0.08 -0.04 7.03 6.93 3h0wA1 ASN 316 HD22 -0.04 0.05 0.04 -0.04 7.74 7.74 3h0wA1 ASP 317 H -0.62 0.12 0.11 -0.55 8.40 7.46 3h0wA1 ASP 317 HA 0.01 0.26 0.51 -0.75 4.63 4.66 3h0wA1 ASP 317 HB2 0.03 -0.01 0.29 -0.04 2.71 2.98 3h0wA1 ASP 317 HB3 0.15 -0.05 0.32 -0.04 2.70 3.07 3h0wA1 TYR 318 H 0.15 0.17 -0.81 -0.55 8.29 7.25 3h0wA1 TYR 318 HA 0.30 0.22 0.06 -0.75 4.56 4.38 3h0wA1 TYR 318 HB2 0.66 -0.23 0.19 -0.04 3.06 3.64 3h0wA1 TYR 318 HB3 0.91 0.13 -0.10 -0.04 2.98 3.88 3h0wA1 TYR 318 HD2 0.31 0.09 -0.26 -0.04 7.15 7.26 3h0wA1 TYR 318 HE2 0.10 0.10 -0.10 -0.04 6.85 6.91 3h0wA1 ASN 319 H 0.26 0.56 0.40 -0.55 8.53 9.20 3h0wA1 ASN 319 HA -0.02 0.26 1.18 -0.75 4.76 5.43 3h0wA1 ASN 319 HB2 0.08 0.22 0.29 -0.04 2.88 3.44 3h0wA1 ASN 319 HB3 -0.00 -0.03 0.06 -0.04 2.79 2.77 3h0wA1 ASN 319 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 3h0wA1 ASN 319 HD22 0.02 -0.00 -0.00 -0.04 7.74 7.71 3h0wA1 PHE 320 H -0.11 0.73 0.45 -0.55 8.34 8.85 3h0wA1 PHE 320 HA -0.32 0.42 1.15 -0.75 4.62 5.11 3h0wA1 PHE 320 HB2 -0.30 -0.04 -0.17 -0.04 3.15 2.61 3h0wA1 PHE 320 HB3 -0.39 -0.04 -0.02 -0.04 3.06 2.57 3h0wA1 PHE 320 HD2 -1.01 -0.00 -0.25 -0.04 7.28 5.97 3h0wA1 PHE 320 HE2 -0.52 -0.06 -0.17 -0.04 7.38 6.60 3h0wA1 PHE 320 HZ -0.73 -0.01 -0.10 -0.04 7.32 6.44 3h0wA1 VAL 321 H -1.40 0.51 0.37 -0.55 8.24 7.16 3h0wA1 VAL 321 HA -0.47 0.28 1.11 -0.75 4.13 4.31 3h0wA1 VAL 321 HB -0.41 -0.06 0.12 -0.04 2.12 1.72 3h0wA1 VAL 321 HG13 -0.23 -0.00 -0.14 -0.04 0.97 0.55 3h0wA1 VAL 321 HG23 -0.21 -0.01 -0.17 -0.04 0.95 0.52 3h0wA1 PHE 322 H -0.19 0.85 0.43 -0.55 8.34 8.87 3h0wA1 PHE 322 HA -0.43 0.35 1.10 -0.75 4.62 4.90 3h0wA1 PHE 322 HB2 0.23 -0.02 0.01 -0.04 3.15 3.32 3h0wA1 PHE 322 HB3 0.04 -0.05 0.13 -0.04 3.06 3.14 3h0wA1 PHE 322 HD2 -0.08 -0.06 -0.20 -0.04 7.28 6.89 3h0wA1 PHE 322 HE2 -0.02 -0.06 -0.19 -0.04 7.38 7.07 3h0wA1 PHE 322 HZ -0.02 0.09 -0.16 -0.04 7.32 7.19 3h0wA1 THR 323 H -0.88 0.57 0.40 -0.55 8.28 7.82 3h0wA1 THR 323 HA -0.48 0.28 0.95 -0.75 4.39 4.38 3h0wA1 THR 323 HB -0.21 -0.08 0.01 -0.04 4.32 4.00 3h0wA1 THR 323 HG23 -0.58 0.03 0.05 -0.04 1.22 0.67 3h0wA1 SER 324 H -0.60 0.61 0.39 -0.55 8.46 8.32 3h0wA1 SER 324 HA -0.44 0.24 1.15 -0.75 4.49 4.69 3h0wA1 SER 324 HB2 -0.15 0.01 -0.02 -0.04 3.95 3.76 3h0wA1 SER 324 HB3 -0.17 -0.20 0.23 -0.04 3.93 3.74 3h0wA1 PHE 325 H -0.37 0.85 0.46 -0.55 8.34 8.74 3h0wA1 PHE 325 HA -0.22 0.25 1.15 -0.75 4.62 5.04 3h0wA1 PHE 325 HB2 -1.75 -0.02 -0.04 -0.04 3.15 1.31 3h0wA1 PHE 325 HB3 -0.40 0.04 -0.13 -0.04 3.06 2.52 3h0wA1 PHE 325 HD2 -0.49 0.02 -0.41 -0.04 7.28 6.36 3h0wA1 PHE 325 HE2 -0.12 0.08 -0.21 -0.04 7.38 7.09 3h0wA1 PHE 325 HZ -0.10 0.00 -0.31 -0.04 7.32 6.88 3h0wA1 ALA 326 H 0.19 0.55 0.38 -0.55 8.40 8.97 3h0wA1 ALA 326 HA 0.19 0.14 0.99 -0.75 4.34 4.90 3h0wA1 ALA 326 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 3h0wA1 LYS 327 H 0.15 0.58 0.29 -0.55 8.42 8.89 3h0wA1 LYS 327 HA -0.32 0.24 0.54 -0.75 4.32 4.02 3h0wA1 LYS 327 HB2 0.01 0.26 0.28 -0.04 1.87 2.39 3h0wA1 LYS 327 HB3 -0.06 -0.09 0.19 -0.04 1.79 1.79 3h0wA1 LYS 327 HG2 -0.28 -0.06 0.12 -0.04 1.46 1.20 3h0wA1 LYS 327 HG3 -0.88 0.06 0.03 -0.04 1.46 0.63 3h0wA1 LYS 327 HD2 -0.04 0.20 0.06 -0.04 1.69 1.87 3h0wA1 LYS 327 HD3 -0.07 -0.09 0.06 -0.04 1.68 1.55 3h0wA1 LYS 327 HE2 -0.15 -0.08 0.02 -0.04 2.99 2.74 3h0wA1 LYS 327 HE3 -0.27 0.02 -0.02 -0.04 2.99 2.67