============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 13 1.000 -2.950 18.689 36.005 -99.200 -91.000 TRP 43 1.040 14.833 12.097 26.044 -99.200 -91.000 TRP6 43 1.020 13.888 12.870 24.016 -99.200 -91.000 PHE 62 1.000 8.416 7.182 30.152 -99.200 -91.000 PHE 68 1.000 5.095 9.332 30.726 -99.200 -91.000 PHE 73 1.000 6.554 11.582 48.882 -99.200 -91.000 TYR 78 0.840 8.516 19.671 30.786 -99.200 -91.000 TRP 79 1.040 15.434 19.091 26.889 -99.200 -91.000 TRP6 79 1.020 15.437 18.083 24.747 -99.200 -91.000 PHE 88 1.000 4.727 28.269 13.004 -99.200 -91.000 TYR 91 0.840 9.917 29.787 3.342 -99.200 -91.000 TYR 97 0.840 5.606 39.587 -8.062 -99.200 -91.000 PHE 113 1.000 2.727 22.949 1.362 -99.200 -91.000 PHE 114 1.000 4.158 28.349 8.012 -99.200 -91.000 PHE 127 1.000 -2.215 31.182 15.762 -99.200 -91.000 HIS 135 0.900 8.993 43.833 1.560 -99.200 -91.000 TYR 146 0.840 18.228 56.029 -7.643 -99.200 -91.000 PHE 155 1.000 2.324 34.907 7.669 -99.200 -91.000 TYR 156 0.840 -2.794 34.748 -0.545 -99.200 -91.000 TYR 170 0.840 -5.622 35.494 8.574 -99.200 -91.000 TYR 173 0.840 4.975 45.097 6.017 -99.200 -91.000 HIS 179 0.900 10.828 48.200 -0.950 -99.200 -91.000 TYR 182 0.840 21.371 48.753 2.437 -99.200 -91.000 PHE 184 1.000 20.867 48.617 8.022 -99.200 -91.000 HIS 200 0.900 -6.722 25.743 10.290 -99.200 -91.000 PHE 203 1.000 -0.378 27.435 0.039 -99.200 -91.000 TYR 211 0.840 2.426 50.293 -15.507 -99.200 -91.000 HIS 219 0.900 9.615 40.525 -11.185 -99.200 -91.000 TRP 221 1.040 -0.891 37.921 -11.004 -99.200 -91.000 TRP6 221 1.020 -0.719 38.895 -8.849 -99.200 -91.000 TYR 222 0.840 0.450 31.084 -9.438 -99.200 -91.000 PHE 226 1.000 11.243 43.403 -7.628 -99.200 -91.000 PHE 229 1.000 6.553 36.090 3.429 -99.200 -91.000 TYR 233 0.840 9.263 35.835 14.454 -99.200 -91.000 TYR 244 0.840 -1.115 23.485 25.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vveA1 GLN 84 HA 0.03 -0.04 0.19 -0.75 4.36 3.78 2vveA1 GLU 85 H 0.05 0.24 0.07 -0.55 8.60 8.41 2vveA1 GLU 85 HA -0.02 0.10 0.91 -0.75 4.29 4.53 2vveA1 GLN 86 H -0.02 0.10 0.08 -0.55 8.47 8.09 2vveA1 GLN 86 HA 0.00 0.02 0.47 -0.75 4.36 4.09 2vveA1 THR 87 H 0.01 0.05 0.18 -0.55 8.28 7.97 2vveA1 THR 87 HA 0.00 0.12 0.51 -0.75 4.39 4.27 2vveA1 THR 87 HB 0.01 0.05 0.00 -0.04 4.32 4.35 2vveA1 THR 87 HG23 0.03 0.01 0.08 -0.04 1.22 1.29 2vveA1 THR 88 H -0.01 0.23 0.19 -0.55 8.28 8.15 2vveA1 THR 88 HA -0.01 0.14 0.84 -0.75 4.39 4.61 2vveA1 THR 88 HB -0.01 -0.01 0.09 -0.04 4.32 4.34 2vveA1 THR 88 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 2vveA1 LYS 89 H -0.00 0.09 0.11 -0.55 8.42 8.06 2vveA1 LYS 89 HA 0.00 0.09 0.52 -0.75 4.32 4.18 2vveA1 LYS 89 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.82 2vveA1 LYS 89 HB3 0.00 0.08 -0.01 -0.04 1.79 1.82 2vveA1 LYS 89 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 2vveA1 LYS 89 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 2vveA1 LYS 89 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2vveA1 LYS 89 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 2vveA1 LYS 89 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2vveA1 LYS 89 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2vveA1 SER 90 H 0.00 0.16 0.10 -0.55 8.46 8.17 2vveA1 SER 90 HA 0.00 0.10 0.46 -0.75 4.49 4.30 2vveA1 SER 90 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 2vveA1 SER 90 HB3 0.01 0.02 -0.14 -0.04 3.93 3.77 2vveA1 ARG 91 H 0.00 0.22 0.33 -0.55 8.46 8.46 2vveA1 ARG 91 HA 0.00 0.17 0.80 -0.75 4.34 4.56 2vveA1 ARG 91 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.93 2vveA1 ARG 91 HB3 0.00 -0.00 0.17 -0.04 1.80 1.92 2vveA1 ARG 91 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.58 2vveA1 ARG 91 HG3 0.00 0.01 0.05 -0.04 1.67 1.68 2vveA1 ARG 91 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 2vveA1 ARG 91 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 2vveA1 ASP 92 H 0.01 0.38 0.26 -0.55 8.40 8.50 2vveA1 ASP 92 HA 0.01 0.00 0.57 -0.75 4.63 4.46 2vveA1 ASP 92 HB2 0.01 0.00 0.11 -0.04 2.71 2.79 2vveA1 ASP 92 HB3 0.01 0.00 -0.10 -0.04 2.70 2.57 2vveA1 VAL 93 H 0.01 0.21 0.24 -0.55 8.24 8.15 2vveA1 VAL 93 HA 0.02 0.00 1.03 -0.75 4.13 4.43 2vveA1 VAL 93 HB 0.01 0.00 -0.02 -0.04 2.12 2.06 2vveA1 VAL 93 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 2vveA1 VAL 93 HG23 0.01 -0.00 0.07 -0.04 0.95 0.98 2vveA1 ASN 94 H 0.06 0.70 0.30 -0.55 8.53 9.04 2vveA1 ASN 94 HA 0.07 0.12 0.76 -0.75 4.76 4.96 2vveA1 ASN 94 HB2 0.06 -0.02 -0.17 -0.04 2.88 2.71 2vveA1 ASN 94 HB3 0.16 -0.01 0.04 -0.04 2.79 2.94 2vveA1 ASN 94 HD21 -0.11 0.02 -0.09 -0.04 7.03 6.80 2vveA1 ASN 94 HD22 -0.02 -0.02 -0.11 -0.04 7.74 7.54 2vveA1 SER 95 H 0.10 0.21 0.18 -0.55 8.46 8.40 2vveA1 SER 95 HA -0.03 0.38 1.18 -0.75 4.49 5.26 2vveA1 SER 95 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 2vveA1 SER 95 HB3 -0.03 0.05 0.06 -0.04 3.93 3.98 2vveA1 PHE 96 H -0.33 0.68 0.45 -0.55 8.34 8.59 2vveA1 PHE 96 HA -0.02 0.08 0.64 -0.75 4.62 4.57 2vveA1 PHE 96 HB2 -0.00 -0.01 0.14 -0.04 3.15 3.23 2vveA1 PHE 96 HB3 -0.01 0.08 -0.21 -0.04 3.06 2.88 2vveA1 PHE 96 HD2 -0.00 0.03 -0.43 -0.04 7.28 6.84 2vveA1 PHE 96 HE2 -0.01 0.02 -0.15 -0.04 7.38 7.20 2vveA1 PHE 96 HZ -0.01 0.01 -0.11 -0.04 7.32 7.18 2vveA1 GLN 97 H 0.23 0.20 0.20 -0.55 8.47 8.56 2vveA1 GLN 97 HA -0.03 0.37 1.07 -0.75 4.36 5.01 2vveA1 GLN 97 HB2 0.05 -0.03 0.08 -0.04 2.15 2.21 2vveA1 GLN 97 HB3 0.14 0.01 -0.08 -0.04 2.02 2.05 2vveA1 GLN 97 HG2 -0.06 -0.04 -0.07 -0.04 2.40 2.19 2vveA1 GLN 97 HG3 -0.02 0.07 -0.12 -0.04 2.39 2.28 2vveA1 GLN 97 HE21 -0.02 0.01 -0.17 -0.04 6.97 6.75 2vveA1 GLN 97 HE22 -0.05 0.03 -0.15 -0.04 7.69 7.48 2vveA1 ILE 98 H 0.02 0.58 0.27 -0.55 8.25 8.57 2vveA1 ILE 98 HA 0.17 0.24 1.00 -0.75 4.18 4.84 2vveA1 ILE 98 HB -0.04 -0.09 0.09 -0.04 1.89 1.81 2vveA1 ILE 98 HG12 0.25 0.04 -0.02 -0.04 1.49 1.72 2vveA1 ILE 98 HG13 0.29 -0.09 -0.31 -0.04 1.21 1.06 2vveA1 ILE 98 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.68 2vveA1 ILE 98 HD13 0.13 0.02 -0.05 -0.04 0.88 0.94 2vveA1 PRO 99 HA -0.44 0.10 0.66 -0.51 4.44 4.25 2vveA1 PRO 99 HB2 -0.08 0.03 -0.02 -0.04 2.28 2.17 2vveA1 PRO 99 HB3 0.03 0.02 0.06 -0.04 2.02 2.10 2vveA1 PRO 99 HG2 0.04 0.02 0.14 -0.04 2.03 2.19 2vveA1 PRO 99 HG3 0.08 0.03 0.08 -0.04 2.03 2.18 2vveA1 PRO 99 HD2 0.10 0.10 0.24 -0.04 3.68 4.07 2vveA1 PRO 99 HD3 0.16 0.18 0.16 -0.04 3.65 4.11 2vveA1 LEU 100 H -0.32 0.66 0.41 -0.55 8.37 8.57 2vveA1 LEU 100 HA -0.19 0.10 0.71 -0.75 4.35 4.21 2vveA1 LEU 100 HB2 -0.19 -0.04 0.14 -0.04 1.64 1.50 2vveA1 LEU 100 HB3 -0.18 0.02 -0.03 -0.04 1.64 1.42 2vveA1 LEU 100 HG -0.25 0.03 -0.03 -0.04 1.64 1.36 2vveA1 LEU 100 HD13 -0.13 -0.02 -0.19 -0.04 0.93 0.54 2vveA1 LEU 100 HD23 -0.73 0.01 -0.12 -0.04 0.89 0.00 2vveA1 ARG 101 H 0.27 0.16 0.11 -0.55 8.46 8.45 2vveA1 ARG 101 HA -0.05 0.21 0.82 -0.75 4.34 4.57 2vveA1 ARG 101 HB2 0.04 0.04 0.03 -0.04 1.90 1.97 2vveA1 ARG 101 HB3 -0.02 -0.06 0.12 -0.04 1.80 1.81 2vveA1 ARG 101 HG2 -0.05 0.03 -0.34 -0.04 1.67 1.27 2vveA1 ARG 101 HG3 0.01 0.10 -0.35 -0.04 1.67 1.39 2vveA1 ARG 101 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.15 2vveA1 ARG 101 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.13 2vveA1 ASP 102 H -0.05 0.11 0.09 -0.55 8.40 8.00 2vveA1 ASP 102 HA -0.21 0.15 0.53 -0.75 4.63 4.35 2vveA1 ASP 102 HB2 -0.09 -0.14 -0.28 -0.04 2.71 2.16 2vveA1 ASP 102 HB3 -0.10 0.31 -0.21 -0.04 2.70 2.66 2vveA1 GLY 103 H -0.20 0.58 0.40 -0.55 8.43 8.66 2vveA1 GLY 103 HA2 0.25 -0.07 0.36 -0.51 4.01 4.03 2vveA1 GLY 103 HA3 0.04 0.09 0.54 -0.51 4.01 4.17 2vveA1 VAL 104 H 0.12 0.03 0.10 -0.55 8.24 7.95 2vveA1 VAL 104 HA 0.04 0.33 0.69 -0.75 4.13 4.44 2vveA1 VAL 104 HB 0.03 -0.06 0.10 -0.04 2.12 2.14 2vveA1 VAL 104 HG13 0.01 0.07 -0.24 -0.04 0.97 0.77 2vveA1 VAL 104 HG23 0.11 -0.04 -0.26 -0.04 0.95 0.72 2vveA1 ARG 105 H -0.49 0.57 0.33 -0.55 8.46 8.32 2vveA1 ARG 105 HA -0.12 0.10 0.76 -0.75 4.34 4.33 2vveA1 ARG 105 HB2 -0.84 0.00 -0.09 -0.04 1.90 0.93 2vveA1 ARG 105 HB3 -0.10 0.01 0.02 -0.04 1.80 1.68 2vveA1 ARG 105 HG2 -0.08 -0.02 -0.13 -0.04 1.67 1.40 2vveA1 ARG 105 HG3 -0.18 0.14 -0.66 -0.04 1.67 0.92 2vveA1 ARG 105 HD2 0.03 -0.10 -0.17 -0.04 3.22 2.94 2vveA1 ARG 105 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 2vveA1 GLU 106 H -0.01 0.13 0.10 -0.55 8.60 8.27 2vveA1 GLU 106 HA 0.06 0.08 0.66 -0.75 4.29 4.34 2vveA1 GLU 106 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 2vveA1 GLU 106 HB3 0.07 0.01 0.02 -0.04 1.99 2.04 2vveA1 GLU 106 HG2 0.09 -0.01 -0.45 -0.04 2.34 1.93 2vveA1 GLU 106 HG3 0.06 -0.00 -0.04 -0.04 2.34 2.32 2vveA1 LEU 107 H 0.20 0.67 0.47 -0.55 8.37 9.16 2vveA1 LEU 107 HA 0.30 0.12 0.70 -0.75 4.35 4.71 2vveA1 LEU 107 HB2 0.41 -0.03 -0.13 -0.04 1.64 1.84 2vveA1 LEU 107 HB3 0.18 -0.01 -0.07 -0.04 1.64 1.71 2vveA1 LEU 107 HG 0.06 0.01 -0.26 -0.04 1.64 1.40 2vveA1 LEU 107 HD13 -0.13 -0.00 -0.09 -0.04 0.93 0.67 2vveA1 LEU 107 HD23 0.08 -0.01 -0.18 -0.04 0.89 0.74 2vveA1 LEU 108 H 0.12 0.32 0.24 -0.55 8.37 8.50 2vveA1 LEU 108 HA 0.11 0.21 0.70 -0.75 4.35 4.62 2vveA1 LEU 108 HB2 0.07 -0.06 -0.02 -0.04 1.64 1.59 2vveA1 LEU 108 HB3 0.08 0.14 -0.05 -0.04 1.64 1.76 2vveA1 LEU 108 HG 0.07 -0.11 -0.48 -0.04 1.64 1.08 2vveA1 LEU 108 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.77 2vveA1 LEU 108 HD23 0.10 0.04 -0.08 -0.04 0.89 0.92 2vveA1 PRO 109 HA 0.05 0.01 0.54 -0.51 4.44 4.53 2vveA1 PRO 109 HB2 0.04 0.12 -0.02 -0.04 2.28 2.39 2vveA1 PRO 109 HB3 0.04 0.00 0.01 -0.04 2.02 2.04 2vveA1 PRO 109 HG2 0.05 0.04 -0.15 -0.04 2.03 1.93 2vveA1 PRO 109 HG3 0.03 0.03 -0.03 -0.04 2.03 2.03 2vveA1 PRO 109 HD2 0.08 0.10 0.09 -0.04 3.68 3.91 2vveA1 PRO 109 HD3 0.08 0.18 0.06 -0.04 3.65 3.93 2vveA1 GLU 110 H 0.04 0.03 0.08 -0.55 8.60 8.20 2vveA1 GLU 110 HA 0.06 0.25 0.51 -0.75 4.29 4.36 2vveA1 GLU 110 HB2 0.03 -0.12 0.14 -0.04 2.09 2.10 2vveA1 GLU 110 HB3 0.06 -0.02 0.12 -0.04 1.99 2.11 2vveA1 GLU 110 HG2 0.18 -0.03 -0.20 -0.04 2.34 2.25 2vveA1 GLU 110 HG3 0.13 0.10 -0.00 -0.04 2.34 2.52 2vveA1 ASP 111 H 0.19 0.86 0.17 -0.55 8.40 9.07 2vveA1 ASP 111 HA 0.08 0.01 0.70 -0.75 4.63 4.66 2vveA1 ASP 111 HB2 0.06 0.10 -0.34 -0.04 2.71 2.49 2vveA1 ASP 111 HB3 0.09 0.12 0.04 -0.04 2.70 2.91 2vveA1 ALA 112 H 0.06 0.16 0.09 -0.55 8.40 8.16 2vveA1 ALA 112 HA -0.20 0.10 0.35 -0.75 4.34 3.84 2vveA1 ALA 112 HB3 -0.11 0.01 0.08 -0.04 1.41 1.34 2vveA1 SER 113 H 0.01 -0.00 -0.41 -0.55 8.46 7.51 2vveA1 SER 113 HA -0.03 0.11 0.52 -0.75 4.49 4.34 2vveA1 SER 113 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 2vveA1 SER 113 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.89 2vveA1 ARG 114 H 0.07 0.43 -0.16 -0.55 8.46 8.23 2vveA1 ARG 114 HA 0.05 0.02 0.45 -0.75 4.34 4.10 2vveA1 ARG 114 HB2 0.07 -0.12 0.05 -0.04 1.90 1.87 2vveA1 ARG 114 HB3 0.11 0.13 0.16 -0.04 1.80 2.16 2vveA1 ARG 114 HG2 0.06 0.01 -0.25 -0.04 1.67 1.46 2vveA1 ARG 114 HG3 0.06 -0.03 0.00 -0.04 1.67 1.66 2vveA1 ARG 114 HD2 0.06 -0.05 -0.13 -0.04 3.22 3.06 2vveA1 ARG 114 HD3 0.08 -0.04 -0.07 -0.04 3.22 3.15 2vveA1 ASN 115 H 0.04 0.53 0.47 -0.55 8.53 9.02 2vveA1 ASN 115 HA 0.07 0.23 0.92 -0.75 4.76 5.22 2vveA1 ASN 115 HB2 0.02 -0.05 -0.02 -0.04 2.88 2.79 2vveA1 ASN 115 HB3 0.03 -0.04 0.01 -0.04 2.79 2.74 2vveA1 ASN 115 HD21 0.00 -0.02 -0.30 -0.04 7.03 6.67 2vveA1 ASN 115 HD22 0.01 -0.15 -0.33 -0.04 7.74 7.23 2vveA1 ARG 116 H 0.03 0.31 0.31 -0.55 8.46 8.56 2vveA1 ARG 116 HA 0.01 0.22 0.80 -0.75 4.34 4.62 2vveA1 ARG 116 HB2 0.01 0.13 -0.19 -0.04 1.90 1.80 2vveA1 ARG 116 HB3 0.00 -0.12 -0.01 -0.04 1.80 1.63 2vveA1 ARG 116 HG2 -0.03 -0.04 -0.28 -0.04 1.67 1.29 2vveA1 ARG 116 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.63 2vveA1 ARG 116 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.13 2vveA1 ARG 116 HD3 -0.01 -0.05 -0.10 -0.04 3.22 3.03 2vveA1 ALA 117 H -0.03 0.58 0.35 -0.55 8.40 8.75 2vveA1 ALA 117 HA -0.06 0.27 0.88 -0.75 4.34 4.68 2vveA1 ALA 117 HB3 -0.07 -0.01 0.05 -0.04 1.41 1.35 2vveA1 SER 118 H -0.13 0.68 0.35 -0.55 8.46 8.82 2vveA1 SER 118 HA -0.22 0.25 1.08 -0.75 4.49 4.85 2vveA1 SER 118 HB2 -0.09 -0.04 0.07 -0.04 3.95 3.84 2vveA1 SER 118 HB3 -0.12 -0.07 0.15 -0.04 3.93 3.84 2vveA1 ILE 119 H -0.53 0.74 0.39 -0.55 8.25 8.30 2vveA1 ILE 119 HA -0.35 0.42 0.99 -0.75 4.18 4.49 2vveA1 ILE 119 HB -1.52 -0.02 -0.01 -0.04 1.89 0.30 2vveA1 ILE 119 HG12 -0.30 0.05 -0.23 -0.04 1.49 0.97 2vveA1 ILE 119 HG13 -0.38 -0.16 -0.62 -0.04 1.21 0.01 2vveA1 ILE 119 HG23 -0.34 -0.01 -0.22 -0.04 0.93 0.33 2vveA1 ILE 119 HD13 -0.28 -0.01 -0.18 -0.04 0.88 0.38 2vveA1 LYS 120 H -0.22 0.54 0.33 -0.55 8.42 8.52 2vveA1 LYS 120 HA -0.06 0.34 0.77 -0.75 4.32 4.61 2vveA1 LYS 120 HB2 -0.08 -0.01 -0.13 -0.04 1.87 1.60 2vveA1 LYS 120 HB3 -0.08 -0.07 0.08 -0.04 1.79 1.68 2vveA1 LYS 120 HG2 -0.00 -0.00 -0.35 -0.04 1.46 1.06 2vveA1 LYS 120 HG3 0.01 0.06 -0.55 -0.04 1.46 0.94 2vveA1 LYS 120 HD2 -0.02 -0.05 -0.10 -0.04 1.69 1.47 2vveA1 LYS 120 HD3 -0.00 0.00 -0.08 -0.04 1.68 1.56 2vveA1 LYS 120 HE2 -0.01 0.11 -0.11 -0.04 2.99 2.94 2vveA1 LYS 120 HE3 -0.04 -0.05 -0.10 -0.04 2.99 2.76 2vveA1 SER 121 H 0.09 0.31 0.11 -0.55 8.46 8.43 2vveA1 SER 121 HA -0.02 0.17 0.88 -0.75 4.49 4.77 2vveA1 SER 121 HB2 0.06 -0.03 -0.04 -0.04 3.95 3.90 2vveA1 SER 121 HB3 0.09 0.09 0.05 -0.04 3.93 4.13 2vveA1 PRO 122 HA 0.01 0.05 0.57 -0.51 4.44 4.56 2vveA1 PRO 122 HB2 0.01 0.05 0.10 -0.04 2.28 2.41 2vveA1 PRO 122 HB3 0.02 0.02 0.12 -0.04 2.02 2.13 2vveA1 PRO 122 HG2 -0.01 0.12 -0.03 -0.04 2.03 2.07 2vveA1 PRO 122 HG3 0.02 -0.08 0.10 -0.04 2.03 2.03 2vveA1 PRO 122 HD2 -0.03 0.06 0.01 -0.04 3.68 3.68 2vveA1 PRO 122 HD3 -0.01 0.37 0.12 -0.04 3.65 4.09 2vveA1 VAL 123 H 0.01 0.14 -0.30 -0.55 8.24 7.53 2vveA1 VAL 123 HA 0.02 0.12 0.80 -0.75 4.13 4.32 2vveA1 VAL 123 HB 0.04 0.03 0.10 -0.04 2.12 2.25 2vveA1 VAL 123 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2vveA1 VAL 123 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 2vveA1 ASP 124 H 0.05 0.10 0.16 -0.55 8.40 8.16 2vveA1 ASP 124 HA -0.10 0.09 0.56 -0.75 4.63 4.43 2vveA1 ASP 124 HB2 0.18 0.02 0.14 -0.04 2.71 3.01 2vveA1 ASP 124 HB3 -0.43 0.03 0.00 -0.04 2.70 2.26 2vveA1 ILE 125 H -0.24 0.64 0.37 -0.55 8.25 8.46 2vveA1 ILE 125 HA 0.35 0.25 1.00 -0.75 4.18 5.03 2vveA1 ILE 125 HB 0.09 0.08 -0.22 -0.04 1.89 1.80 2vveA1 ILE 125 HG12 0.26 0.04 -0.25 -0.04 1.49 1.49 2vveA1 ILE 125 HG13 0.27 0.03 -0.07 -0.04 1.21 1.40 2vveA1 ILE 125 HG23 0.08 -0.01 -0.03 -0.04 0.93 0.93 2vveA1 ILE 125 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.70 2vveA1 TRP 126 H 0.79 0.69 0.33 -0.55 7.97 9.24 2vveA1 TRP 126 HA 0.13 0.23 0.72 -0.75 4.62 4.95 2vveA1 TRP 126 HB2 0.37 0.07 0.09 -0.04 3.23 3.71 2vveA1 TRP 126 HB3 0.12 -0.05 -0.15 -0.04 3.23 3.10 2vveA1 TRP 126 HD1 -0.02 -0.03 -0.34 -0.04 7.22 6.78 2vveA1 TRP 126 HE1 -0.03 0.01 -0.09 -0.04 10.20 10.05 2vveA1 TRP 126 HE3 0.43 0.23 -0.06 -0.04 7.59 8.15 2vveA1 TRP 126 HZ2 0.05 -0.01 -0.06 -0.04 7.44 7.38 2vveA1 TRP 126 HZ3 0.24 0.17 -0.15 -0.04 7.13 7.35 2vveA1 TRP 126 HH2 0.14 -0.00 -0.06 -0.04 7.19 7.23 2vveA1 ILE 127 H 0.21 0.62 0.36 -0.55 8.25 8.89 2vveA1 ILE 127 HA 0.25 0.36 1.05 -0.75 4.18 5.08 2vveA1 ILE 127 HB 0.31 -0.00 0.10 -0.04 1.89 2.25 2vveA1 ILE 127 HG12 0.15 -0.04 -0.44 -0.04 1.49 1.12 2vveA1 ILE 127 HG13 -0.24 -0.02 -0.13 -0.04 1.21 0.78 2vveA1 ILE 127 HG23 0.16 -0.00 -0.09 -0.04 0.93 0.95 2vveA1 ILE 127 HD13 0.26 0.02 -0.12 -0.04 0.88 1.00 2vveA1 GLY 128 H 0.16 0.64 0.36 -0.55 8.43 9.04 2vveA1 GLY 128 HA2 0.10 0.05 0.65 -0.51 4.01 4.29 2vveA1 GLY 128 HA3 0.10 0.19 0.41 -0.51 4.01 4.19 2vveA1 GLY 129 H 0.05 0.15 0.18 -0.55 8.43 8.27 2vveA1 GLY 129 HA2 0.03 0.23 0.63 -0.51 4.01 4.39 2vveA1 GLY 129 HA3 0.02 -0.01 0.42 -0.51 4.01 3.93 2vveA1 GLU 130 H 0.01 0.15 0.15 -0.55 8.60 8.36 2vveA1 GLU 130 HA 0.01 0.14 0.26 -0.75 4.29 3.95 2vveA1 GLU 130 HB2 0.00 -0.02 0.10 -0.04 2.09 2.12 2vveA1 GLU 130 HB3 0.00 0.06 0.08 -0.04 1.99 2.09 2vveA1 GLU 130 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 2vveA1 GLU 130 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 2vveA1 ASN 131 H 0.01 -0.06 -0.37 -0.55 8.53 7.56 2vveA1 ASN 131 HA -0.00 0.15 0.52 -0.75 4.76 4.67 2vveA1 ASN 131 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 2vveA1 ASN 131 HB3 -0.00 -0.04 0.03 -0.04 2.79 2.74 2vveA1 ASN 131 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 2vveA1 ASN 131 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.61 2vveA1 MET 132 H 0.02 0.30 -0.32 -0.55 8.47 7.92 2vveA1 MET 132 HA -0.01 0.22 0.45 -0.75 4.52 4.43 2vveA1 MET 132 HB2 0.05 -0.03 -0.06 -0.04 2.15 2.07 2vveA1 MET 132 HB3 0.04 -0.00 -0.14 -0.04 2.03 1.90 2vveA1 MET 132 HG2 0.01 -0.01 -0.43 -0.04 2.63 2.16 2vveA1 MET 132 HG3 0.02 0.03 -0.52 -0.04 2.56 2.05 2vveA1 MET 132 HE3 0.17 0.03 -0.57 -0.04 2.10 1.69 2vveA1 THR 133 H -0.06 0.53 0.36 -0.55 8.28 8.55 2vveA1 THR 133 HA -0.05 0.16 0.73 -0.75 4.39 4.48 2vveA1 THR 133 HB -0.07 -0.15 0.11 -0.04 4.32 4.17 2vveA1 THR 133 HG23 -0.03 0.08 -0.18 -0.04 1.22 1.04 2vveA1 ALA 134 H -0.11 0.14 -0.02 -0.55 8.40 7.87 2vveA1 ALA 134 HA -0.39 0.42 0.46 -0.75 4.34 4.07 2vveA1 ALA 134 HB3 -0.72 -0.00 -0.18 -0.04 1.41 0.47 2vveA1 LEU 135 H -0.14 0.17 0.00 -0.55 8.37 7.85 2vveA1 LEU 135 HA -0.07 0.02 0.61 -0.75 4.35 4.15 2vveA1 LEU 135 HB2 -0.09 0.04 0.14 -0.04 1.64 1.68 2vveA1 LEU 135 HB3 -0.07 0.05 -0.02 -0.04 1.64 1.56 2vveA1 LEU 135 HG -0.04 0.01 0.07 -0.04 1.64 1.63 2vveA1 LEU 135 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 2vveA1 LEU 135 HD23 -0.04 0.02 0.01 -0.04 0.89 0.83 2vveA1 ASN 136 H -0.05 0.14 0.21 -0.55 8.53 8.28 2vveA1 ASN 136 HA -0.04 0.03 0.34 -0.75 4.76 4.33 2vveA1 ASN 136 HB2 -0.08 0.12 -0.11 -0.04 2.88 2.77 2vveA1 ASN 136 HB3 -0.06 0.03 0.20 -0.04 2.79 2.92 2vveA1 ASN 136 HD21 -0.04 0.01 -0.03 -0.04 7.03 6.93 2vveA1 ASN 136 HD22 -0.05 0.04 -0.11 -0.04 7.74 7.57 2vveA1 GLY 137 H -0.12 0.29 -0.33 -0.55 8.43 7.72 2vveA1 GLY 137 HA2 -0.22 -0.03 0.16 -0.51 4.01 3.41 2vveA1 GLY 137 HA3 -0.10 0.07 0.33 -0.51 4.01 3.80 2vveA1 ILE 138 H -0.29 0.39 -0.68 -0.55 8.25 7.12 2vveA1 ILE 138 HA -0.41 0.13 0.79 -0.75 4.18 3.94 2vveA1 ILE 138 HB -0.19 0.06 0.04 -0.04 1.89 1.75 2vveA1 ILE 138 HG12 -0.15 -0.01 -0.08 -0.04 1.49 1.20 2vveA1 ILE 138 HG13 -0.17 0.08 -0.31 -0.04 1.21 0.76 2vveA1 ILE 138 HG23 -0.17 -0.01 -0.18 -0.04 0.93 0.54 2vveA1 ILE 138 HD13 -0.10 -0.01 -0.04 -0.04 0.88 0.69 2vveA1 VAL 139 H -0.68 0.17 -0.00 -0.55 8.24 7.18 2vveA1 VAL 139 HA -0.48 0.23 0.64 -0.75 4.13 3.77 2vveA1 VAL 139 HB -0.61 -0.03 0.00 -0.04 2.12 1.45 2vveA1 VAL 139 HG13 -0.05 -0.02 -0.32 -0.04 0.97 0.53 2vveA1 VAL 139 HG23 -1.24 0.01 -0.18 -0.04 0.95 -0.50 2vveA1 ASP 140 H -0.18 0.63 0.32 -0.55 8.40 8.63 2vveA1 ASP 140 HA -0.07 0.14 0.83 -0.75 4.63 4.77 2vveA1 ASP 140 HB2 -0.10 0.06 -0.06 -0.04 2.71 2.56 2vveA1 ASP 140 HB3 -0.09 -0.02 0.08 -0.04 2.70 2.63 2vveA1 GLY 141 H -0.02 0.18 0.11 -0.55 8.43 8.15 2vveA1 GLY 141 HA2 0.00 0.03 0.27 -0.51 4.01 3.81 2vveA1 GLY 141 HA3 -0.00 0.08 0.42 -0.51 4.01 4.00 2vveA1 GLY 142 H 0.04 0.12 -0.24 -0.55 8.43 7.81 2vveA1 GLY 142 HA2 0.11 0.29 0.68 -0.51 4.01 4.58 2vveA1 GLY 142 HA3 0.18 -0.02 0.01 -0.51 4.01 3.67 2vveA1 ARG 143 H 0.11 0.58 0.30 -0.55 8.46 8.91 2vveA1 ARG 143 HA 0.04 0.10 0.39 -0.75 4.34 4.12 2vveA1 ARG 143 HB2 -0.21 0.01 0.14 -0.04 1.90 1.80 2vveA1 ARG 143 HB3 -0.06 0.02 0.06 -0.04 1.80 1.78 2vveA1 ARG 143 HG2 -0.02 -0.00 0.01 -0.04 1.67 1.62 2vveA1 ARG 143 HG3 -0.20 -0.02 -0.06 -0.04 1.67 1.35 2vveA1 ARG 143 HD2 -0.20 -0.03 -0.00 -0.04 3.22 2.94 2vveA1 ARG 143 HD3 -0.19 -0.03 -0.03 -0.04 3.22 2.93 2vveA1 LYS 144 H -0.33 0.12 0.13 -0.55 8.42 7.78 2vveA1 LYS 144 HA -0.99 0.23 0.58 -0.75 4.32 3.38 2vveA1 LYS 144 HB2 -0.92 -0.03 0.03 -0.04 1.87 0.91 2vveA1 LYS 144 HB3 -0.48 -0.03 0.07 -0.04 1.79 1.31 2vveA1 LYS 144 HG2 -0.60 -0.03 -0.38 -0.04 1.46 0.40 2vveA1 LYS 144 HG3 -1.62 0.04 -0.11 -0.04 1.46 -0.27 2vveA1 LYS 144 HD2 -0.50 -0.01 -0.07 -0.04 1.69 1.07 2vveA1 LYS 144 HD3 -0.28 -0.00 -0.06 -0.04 1.68 1.31 2vveA1 LYS 144 HE2 -0.16 -0.00 -0.05 -0.04 2.99 2.74 2vveA1 LYS 144 HE3 -0.23 -0.03 -0.13 -0.04 2.99 2.55 2vveA1 PHE 145 H -0.31 0.89 0.48 -0.55 8.34 8.85 2vveA1 PHE 145 HA -0.32 0.09 0.60 -0.75 4.62 4.23 2vveA1 PHE 145 HB2 -0.64 0.02 0.14 -0.04 3.15 2.63 2vveA1 PHE 145 HB3 -0.46 0.06 0.06 -0.04 3.06 2.68 2vveA1 PHE 145 HD2 -0.44 0.04 -0.03 -0.04 7.28 6.80 2vveA1 PHE 145 HE2 -0.18 -0.03 -0.02 -0.04 7.38 7.12 2vveA1 PHE 145 HZ -0.12 -0.02 -0.02 -0.04 7.32 7.12 2vveA1 GLU 146 H -0.06 0.13 0.08 -0.55 8.60 8.20 2vveA1 GLU 146 HA -0.13 0.01 0.50 -0.75 4.29 3.92 2vveA1 GLU 146 HB2 -0.02 0.01 0.05 -0.04 2.09 2.08 2vveA1 GLU 146 HB3 -0.03 0.09 0.06 -0.04 1.99 2.07 2vveA1 GLU 146 HG2 -0.10 -0.01 -0.01 -0.04 2.34 2.18 2vveA1 GLU 146 HG3 -0.13 -0.04 -0.01 -0.04 2.34 2.12 2vveA1 ALA 147 H -0.03 0.02 0.05 -0.55 8.40 7.90 2vveA1 ALA 147 HA 0.02 0.21 0.11 -0.75 4.34 3.93 2vveA1 ALA 147 HB3 0.01 0.00 -0.05 -0.04 1.41 1.33 2vveA1 GLY 148 H 0.03 0.80 0.30 -0.55 8.43 9.01 2vveA1 GLY 148 HA2 0.02 -0.03 0.26 -0.51 4.01 3.75 2vveA1 GLY 148 HA3 0.02 0.04 0.34 -0.51 4.01 3.89 2vveA1 GLN 149 H 0.07 0.56 -0.35 -0.55 8.47 8.20 2vveA1 GLN 149 HA 0.06 0.04 0.60 -0.75 4.36 4.31 2vveA1 GLN 149 HB2 0.06 -0.06 0.01 -0.04 2.15 2.12 2vveA1 GLN 149 HB3 0.14 0.09 0.11 -0.04 2.02 2.32 2vveA1 GLN 149 HG2 0.25 0.10 -0.47 -0.04 2.40 2.23 2vveA1 GLN 149 HG3 0.11 -0.00 0.02 -0.04 2.39 2.47 2vveA1 GLN 149 HE21 0.11 -0.02 0.04 -0.04 6.97 7.05 2vveA1 GLN 149 HE22 0.21 0.10 0.00 -0.04 7.69 7.96 2vveA1 GLU 150 H 0.06 0.12 0.21 -0.55 8.60 8.44 2vveA1 GLU 150 HA -0.04 0.30 0.85 -0.75 4.29 4.65 2vveA1 GLU 150 HB2 -0.02 -0.00 0.08 -0.04 2.09 2.11 2vveA1 GLU 150 HB3 0.01 -0.05 0.14 -0.04 1.99 2.04 2vveA1 GLU 150 HG2 -0.05 -0.06 -0.07 -0.04 2.34 2.11 2vveA1 GLU 150 HG3 -0.10 0.07 -0.11 -0.04 2.34 2.16 2vveA1 PHE 151 H -0.36 0.67 0.42 -0.55 8.34 8.53 2vveA1 PHE 151 HA -0.05 0.12 0.72 -0.75 4.62 4.65 2vveA1 PHE 151 HB2 -0.28 -0.03 0.15 -0.04 3.15 2.94 2vveA1 PHE 151 HB3 -0.06 0.03 -0.15 -0.04 3.06 2.84 2vveA1 PHE 151 HD2 -0.44 0.13 -0.15 -0.04 7.28 6.78 2vveA1 PHE 151 HE2 -0.29 -0.04 -0.14 -0.04 7.38 6.87 2vveA1 PHE 151 HZ -0.23 -0.02 -0.15 -0.04 7.32 6.88 2vveA1 GLN 152 H 0.10 0.19 0.22 -0.55 8.47 8.43 2vveA1 GLN 152 HA -0.19 0.38 1.28 -0.75 4.36 5.07 2vveA1 GLN 152 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 2vveA1 GLN 152 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 2vveA1 GLN 152 HG2 -0.03 -0.02 -0.07 -0.04 2.40 2.24 2vveA1 GLN 152 HG3 -0.10 0.06 -0.00 -0.04 2.39 2.31 2vveA1 GLN 152 HE21 -0.02 0.05 -0.25 -0.04 6.97 6.71 2vveA1 GLN 152 HE22 -0.08 0.02 -0.20 -0.04 7.69 7.38 2vveA1 ILE 153 H -0.08 0.61 0.35 -0.55 8.25 8.59 2vveA1 ILE 153 HA 0.04 0.12 0.79 -0.75 4.18 4.37 2vveA1 ILE 153 HB -0.01 0.03 0.11 -0.04 1.89 1.98 2vveA1 ILE 153 HG12 -0.02 -0.02 -0.29 -0.04 1.49 1.12 2vveA1 ILE 153 HG13 0.07 0.01 -0.11 -0.04 1.21 1.14 2vveA1 ILE 153 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.79 2vveA1 ILE 153 HD13 0.12 0.06 -0.05 -0.04 0.88 0.97 2vveA1 ASN 154 H 0.03 0.13 0.08 -0.55 8.53 8.22 2vveA1 ASN 154 HA 0.03 0.27 0.97 -0.75 4.76 5.27 2vveA1 ASN 154 HB2 0.04 -0.06 0.08 -0.04 2.88 2.89 2vveA1 ASN 154 HB3 0.04 0.10 0.26 -0.04 2.79 3.14 2vveA1 ASN 154 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 2vveA1 ASN 154 HD22 0.03 -0.00 0.02 -0.04 7.74 7.74 2vveA1 THR 155 H 0.03 -0.01 -0.19 -0.55 8.28 7.56 2vveA1 THR 155 HA 0.04 0.16 0.64 -0.75 4.39 4.47 2vveA1 THR 155 HB -0.13 -0.21 0.11 -0.04 4.32 4.06 2vveA1 THR 155 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.14 2vveA1 PHE 156 H -0.18 0.04 0.14 -0.55 8.34 7.79 2vveA1 PHE 156 HA 0.02 0.33 0.86 -0.75 4.62 5.08 2vveA1 PHE 156 HB2 0.02 0.10 0.06 -0.04 3.15 3.29 2vveA1 PHE 156 HB3 0.02 0.25 0.07 -0.04 3.06 3.35 2vveA1 PHE 156 HD2 0.02 -0.04 -0.12 -0.04 7.28 7.10 2vveA1 PHE 156 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.31 2vveA1 PHE 156 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.26 2vveA1 GLY 157 H -0.29 -0.05 -0.03 -0.55 8.43 7.51 2vveA1 GLY 157 HA2 -0.16 0.03 0.49 -0.51 4.01 3.86 2vveA1 GLY 157 HA3 -0.24 0.01 0.31 -0.51 4.01 3.57 2vveA1 SER 158 H -0.04 0.01 0.10 -0.55 8.46 7.99 2vveA1 SER 158 HA 0.03 0.28 0.35 -0.75 4.49 4.39 2vveA1 SER 158 HB2 0.02 -0.08 0.12 -0.04 3.95 3.97 2vveA1 SER 158 HB3 0.00 -0.08 0.08 -0.04 3.93 3.89 2vveA1 VAL 159 H 0.06 0.62 0.29 -0.55 8.24 8.66 2vveA1 VAL 159 HA 0.06 0.16 0.78 -0.75 4.13 4.37 2vveA1 VAL 159 HB 0.09 -0.10 0.08 -0.04 2.12 2.14 2vveA1 VAL 159 HG13 0.12 0.01 -0.07 -0.04 0.97 0.99 2vveA1 VAL 159 HG23 0.04 0.04 -0.31 -0.04 0.95 0.68 2vveA1 ASN 160 H 0.09 0.77 0.34 -0.55 8.53 9.18 2vveA1 ASN 160 HA 0.09 0.08 1.05 -0.75 4.76 5.23 2vveA1 ASN 160 HB2 0.07 0.06 -0.07 -0.04 2.88 2.90 2vveA1 ASN 160 HB3 0.04 0.07 -0.10 -0.04 2.79 2.75 2vveA1 ASN 160 HD21 0.02 -0.09 -0.21 -0.04 7.03 6.71 2vveA1 ASN 160 HD22 0.03 0.35 -0.24 -0.04 7.74 7.84 2vveA1 TYR 161 H -0.07 0.77 0.37 -0.55 8.29 8.81 2vveA1 TYR 161 HA 0.21 0.38 1.05 -0.75 4.56 5.45 2vveA1 TYR 161 HB2 0.17 0.01 0.04 -0.04 3.06 3.24 2vveA1 TYR 161 HB3 0.13 -0.07 -0.13 -0.04 2.98 2.87 2vveA1 TYR 161 HD2 0.06 -0.08 -0.35 -0.04 7.15 6.74 2vveA1 TYR 161 HE2 -0.02 0.19 -0.15 -0.04 6.85 6.83 2vveA1 TRP 162 H 0.57 0.54 0.29 -0.55 7.97 8.82 2vveA1 TRP 162 HA 0.04 0.26 0.38 -0.75 4.62 4.54 2vveA1 TRP 162 HB2 -0.01 0.04 -0.20 -0.04 3.23 3.03 2vveA1 TRP 162 HB3 0.10 -0.05 -0.06 -0.04 3.23 3.16 2vveA1 TRP 162 HD1 -0.08 -0.05 -0.40 -0.04 7.22 6.64 2vveA1 TRP 162 HE1 -0.09 -0.02 -0.18 -0.04 10.20 9.87 2vveA1 TRP 162 HE3 -0.17 -0.04 -0.45 -0.04 7.59 6.89 2vveA1 TRP 162 HZ2 -0.14 -0.08 -0.14 -0.04 7.44 7.03 2vveA1 TRP 162 HZ3 -0.82 0.04 -0.20 -0.04 7.13 6.11 2vveA1 TRP 162 HH2 -0.24 0.04 -0.09 -0.04 7.19 6.85 2vveA1 VAL 163 H -0.63 0.16 0.16 -0.55 8.24 7.38 2vveA1 VAL 163 HA 0.13 0.22 0.91 -0.75 4.13 4.63 2vveA1 VAL 163 HB -0.07 0.03 0.04 -0.04 2.12 2.08 2vveA1 VAL 163 HG13 0.13 0.01 -0.15 -0.04 0.97 0.92 2vveA1 VAL 163 HG23 -0.12 0.01 -0.12 -0.04 0.95 0.69 2vveA1 SER 164 H -1.59 0.11 0.21 -0.55 8.46 6.65 2vveA1 SER 164 HA -0.87 0.10 0.70 -0.75 4.49 3.66 2vveA1 SER 164 HB2 -0.32 0.22 -0.24 -0.04 3.95 3.58 2vveA1 SER 164 HB3 -0.33 0.08 -0.15 -0.04 3.93 3.49 2vveA1 ASP 165 H -0.03 0.21 0.15 -0.55 8.40 8.18 2vveA1 ASP 165 HA 0.01 0.11 0.91 -0.75 4.63 4.90 2vveA1 ASP 165 HB2 0.15 0.04 0.08 -0.04 2.71 2.94 2vveA1 ASP 165 HB3 0.09 0.02 0.18 -0.04 2.70 2.94 2vveA1 GLU 166 H -0.12 0.07 -0.10 -0.55 8.60 7.90 2vveA1 GLU 166 HA -0.05 0.01 0.58 -0.75 4.29 4.08 2vveA1 GLU 166 HB2 -0.11 0.01 0.13 -0.04 2.09 2.08 2vveA1 GLU 166 HB3 -0.09 0.29 0.05 -0.04 1.99 2.20 2vveA1 GLU 166 HG2 -0.06 -0.13 0.04 -0.04 2.34 2.15 2vveA1 GLU 166 HG3 -0.08 0.07 0.07 -0.04 2.34 2.36 2vveA1 GLU 167 H -0.05 0.09 0.20 -0.55 8.60 8.29 2vveA1 GLU 167 HA -0.04 0.07 0.36 -0.75 4.29 3.92 2vveA1 GLU 167 HB2 -0.04 -0.07 0.13 -0.04 2.09 2.07 2vveA1 GLU 167 HB3 -0.03 0.01 -0.01 -0.04 1.99 1.93 2vveA1 GLU 167 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 2vveA1 GLU 167 HG3 -0.02 0.07 0.05 -0.04 2.34 2.39 2vveA1 ILE 168 H -0.06 -0.03 -0.04 -0.55 8.25 7.57 2vveA1 ILE 168 HA -0.04 0.25 0.83 -0.75 4.18 4.46 2vveA1 ILE 168 HB 0.02 0.18 0.18 -0.04 1.89 2.24 2vveA1 ILE 168 HG12 -0.06 -0.07 -0.08 -0.04 1.49 1.24 2vveA1 ILE 168 HG13 -0.07 -0.01 -0.32 -0.04 1.21 0.77 2vveA1 ILE 168 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 2vveA1 ILE 168 HD13 -0.06 -0.00 -0.20 -0.04 0.88 0.57 2vveA1 ARG 169 H -0.07 0.48 0.19 -0.55 8.46 8.51 2vveA1 ARG 169 HA -0.22 0.22 0.98 -0.75 4.34 4.57 2vveA1 ARG 169 HB2 -0.22 0.27 -0.05 -0.04 1.90 1.86 2vveA1 ARG 169 HB3 -0.31 -0.14 0.09 -0.04 1.80 1.39 2vveA1 ARG 169 HG2 -1.51 -0.14 -0.28 -0.04 1.67 -0.30 2vveA1 ARG 169 HG3 -0.50 0.03 -0.08 -0.04 1.67 1.09 2vveA1 ARG 169 HD2 -0.23 -0.06 -0.02 -0.04 3.22 2.87 2vveA1 ARG 169 HD3 -0.27 -0.07 -0.04 -0.04 3.22 2.80 2vveA1 VAL 170 H -0.21 0.25 0.06 -0.55 8.24 7.79 2vveA1 VAL 170 HA -0.10 0.11 0.99 -0.75 4.13 4.38 2vveA1 VAL 170 HB -0.11 0.01 0.08 -0.04 2.12 2.05 2vveA1 VAL 170 HG13 -0.06 -0.00 -0.21 -0.04 0.97 0.66 2vveA1 VAL 170 HG23 -0.08 -0.02 -0.16 -0.04 0.95 0.65 2vveA1 PHE 171 H -0.09 0.62 0.35 -0.55 8.34 8.67 2vveA1 PHE 171 HA -0.20 0.11 0.57 -0.75 4.62 4.34 2vveA1 PHE 171 HB2 -0.75 0.01 0.04 -0.04 3.15 2.41 2vveA1 PHE 171 HB3 -1.22 -0.02 -0.05 -0.04 3.06 1.73 2vveA1 PHE 171 HD2 -0.09 0.01 -0.16 -0.04 7.28 7.00 2vveA1 PHE 171 HE2 0.02 -0.00 -0.11 -0.04 7.38 7.25 2vveA1 PHE 171 HZ -0.03 0.02 -0.09 -0.04 7.32 7.18 2vveA1 LYS 172 H -0.14 0.36 0.28 -0.55 8.42 8.36 2vveA1 LYS 172 HA -0.24 0.16 0.69 -0.75 4.32 4.17 2vveA1 LYS 172 HB2 -0.32 -0.09 -0.07 -0.04 1.87 1.35 2vveA1 LYS 172 HB3 -0.98 0.04 -0.11 -0.04 1.79 0.70 2vveA1 LYS 172 HG2 -0.24 0.05 -0.45 -0.04 1.46 0.79 2vveA1 LYS 172 HG3 0.04 -0.00 -0.18 -0.04 1.46 1.28 2vveA1 LYS 172 HD2 -0.32 -0.03 0.02 -0.04 1.69 1.33 2vveA1 LYS 172 HD3 -0.19 0.04 0.18 -0.04 1.68 1.66 2vveA1 LYS 172 HE2 0.06 -0.02 0.09 -0.04 2.99 3.07 2vveA1 LYS 172 HE3 0.06 0.13 0.07 -0.04 2.99 3.20 2vveA1 GLU 173 H -0.27 0.26 0.16 -0.55 8.60 8.20 2vveA1 GLU 173 HA -0.06 0.23 0.68 -0.75 4.29 4.39 2vveA1 GLU 173 HB2 -0.08 -0.08 0.14 -0.04 2.09 2.03 2vveA1 GLU 173 HB3 -0.03 0.12 0.12 -0.04 1.99 2.16 2vveA1 GLU 173 HG2 -0.02 0.05 0.19 -0.04 2.34 2.52 2vveA1 GLU 173 HG3 -0.07 -0.10 -0.29 -0.04 2.34 1.85 2vveA1 TYR 174 H 0.14 0.51 0.10 -0.55 8.29 8.49 2vveA1 TYR 174 HA 0.04 0.10 1.01 -0.75 4.56 4.96 2vveA1 TYR 174 HB2 0.13 0.12 -0.03 -0.04 3.06 3.24 2vveA1 TYR 174 HB3 0.07 0.02 -0.01 -0.04 2.98 3.02 2vveA1 TYR 174 HD2 0.11 0.06 -0.02 -0.04 7.15 7.25 2vveA1 TYR 174 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.75 2vveA1 SER 175 H 0.14 0.09 0.16 -0.55 8.46 8.30 2vveA1 SER 175 HA 0.07 0.20 0.82 -0.75 4.49 4.83 2vveA1 SER 175 HB2 0.04 -0.00 0.06 -0.04 3.95 4.01 2vveA1 SER 175 HB3 0.04 0.02 0.02 -0.04 3.93 3.97 2vveA1 ALA 176 H 0.13 -0.03 0.10 -0.55 8.40 8.06 2vveA1 ALA 176 HA 0.03 0.06 0.55 -0.75 4.34 4.23 2vveA1 ALA 176 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 2vveA1 ARG 177 H -0.01 0.08 0.14 -0.55 8.46 8.12 2vveA1 ARG 177 HA -0.02 0.01 0.39 -0.75 4.34 3.97 2vveA1 ARG 177 HB2 -0.07 -0.07 0.08 -0.04 1.90 1.80 2vveA1 ARG 177 HB3 -0.11 0.11 -0.06 -0.04 1.80 1.70 2vveA1 ARG 177 HG2 -0.02 -0.01 -0.12 -0.04 1.67 1.47 2vveA1 ARG 177 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 2vveA1 ARG 177 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.13 2vveA1 ARG 177 HD3 -0.03 -0.06 0.03 -0.04 3.22 3.12 2vveA1 ALA 178 H -0.03 0.67 0.43 -0.55 8.40 8.92 2vveA1 ALA 178 HA -0.05 0.13 0.49 -0.75 4.34 4.16 2vveA1 ALA 178 HB3 0.17 -0.03 -0.01 -0.04 1.41 1.50 2vveA1 LYS 179 H -0.02 0.20 0.20 -0.55 8.42 8.24 2vveA1 LYS 179 HA -0.13 0.20 0.77 -0.75 4.32 4.40 2vveA1 LYS 179 HB2 0.10 -0.06 0.06 -0.04 1.87 1.93 2vveA1 LYS 179 HB3 0.14 0.03 -0.05 -0.04 1.79 1.87 2vveA1 LYS 179 HG2 0.01 -0.01 -0.30 -0.04 1.46 1.12 2vveA1 LYS 179 HG3 -0.00 -0.08 -0.00 -0.04 1.46 1.33 2vveA1 LYS 179 HD2 0.09 -0.04 -0.01 -0.04 1.69 1.70 2vveA1 LYS 179 HD3 0.14 0.15 0.05 -0.04 1.68 1.97 2vveA1 LYS 179 HE2 0.03 -0.09 0.03 -0.04 2.99 2.91 2vveA1 LYS 179 HE3 0.02 -0.09 0.07 -0.04 2.99 2.94 2vveA1 TYR 180 H -0.11 0.57 0.20 -0.55 8.29 8.41 2vveA1 TYR 180 HA 0.09 0.20 0.73 -0.75 4.56 4.83 2vveA1 TYR 180 HB2 -0.06 -0.08 0.13 -0.04 3.06 3.01 2vveA1 TYR 180 HB3 -0.09 -0.04 -0.15 -0.04 2.98 2.65 2vveA1 TYR 180 HD2 -0.19 0.10 -0.20 -0.04 7.15 6.81 2vveA1 TYR 180 HE2 -0.35 0.12 -0.04 -0.04 6.85 6.54 2vveA1 ALA 181 H 0.35 0.63 0.21 -0.55 8.40 9.05 2vveA1 ALA 181 HA -0.01 0.00 0.69 -0.75 4.34 4.27 2vveA1 ALA 181 HB3 0.07 0.04 -0.12 -0.04 1.41 1.35 2vveA1 GLN 182 H -0.56 0.10 0.07 -0.55 8.47 7.54 2vveA1 GLN 182 HA -0.30 0.17 0.73 -0.75 4.36 4.21 2vveA1 GLN 182 HB2 -0.63 0.01 -0.04 -0.04 2.15 1.44 2vveA1 GLN 182 HB3 -0.50 -0.00 0.03 -0.04 2.02 1.51 2vveA1 GLN 182 HG2 -1.59 0.07 -0.01 -0.04 2.40 0.83 2vveA1 GLN 182 HG3 -2.88 -0.06 -0.03 -0.04 2.39 -0.62 2vveA1 GLN 182 HE21 -0.55 0.02 -0.02 -0.04 6.97 6.38 2vveA1 GLN 182 HE22 -1.12 -0.01 -0.03 -0.04 7.69 6.49 2vveA1 ASN 183 H -0.24 0.17 0.05 -0.55 8.53 7.96 2vveA1 ASN 183 HA -0.38 0.10 0.51 -0.75 4.76 4.23 2vveA1 ASN 183 HB2 -0.61 0.03 0.05 -0.04 2.88 2.31 2vveA1 ASN 183 HB3 -0.30 0.02 0.20 -0.04 2.79 2.68 2vveA1 ASN 183 HD21 -0.28 0.46 0.02 -0.04 7.03 7.18 2vveA1 ASN 183 HD22 -0.34 -0.04 0.02 -0.04 7.74 7.35 2vveA1 GLU 184 H -0.11 0.40 0.17 -0.55 8.60 8.51 2vveA1 GLU 184 HA -0.11 0.14 0.52 -0.75 4.29 4.08 2vveA1 GLU 184 HB2 0.02 0.07 -0.02 -0.04 2.09 2.12 2vveA1 GLU 184 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 2vveA1 GLU 184 HG2 -0.20 -0.12 -0.44 -0.04 2.34 1.53 2vveA1 GLU 184 HG3 -0.07 0.03 -0.08 -0.04 2.34 2.18 2vveA1 GLY 185 H -0.15 -0.00 -0.19 -0.55 8.43 7.54 2vveA1 GLY 185 HA2 -0.11 0.08 0.35 -0.51 4.01 3.82 2vveA1 GLY 185 HA3 -0.08 0.13 0.63 -0.51 4.01 4.18 2vveA1 ARG 186 H -0.06 0.71 0.26 -0.55 8.46 8.82 2vveA1 ARG 186 HA -0.24 0.05 0.22 -0.75 4.34 3.62 2vveA1 ARG 186 HB2 0.03 0.06 0.06 -0.04 1.90 2.02 2vveA1 ARG 186 HB3 -0.01 -0.04 0.16 -0.04 1.80 1.87 2vveA1 ARG 186 HG2 0.08 -0.06 -0.23 -0.04 1.67 1.42 2vveA1 ARG 186 HG3 0.28 -0.04 -0.04 -0.04 1.67 1.83 2vveA1 ARG 186 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.10 2vveA1 ARG 186 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.20 2vveA1 THR 187 H -0.04 0.10 -0.06 -0.55 8.28 7.73 2vveA1 THR 187 HA -0.01 0.10 0.34 -0.75 4.39 4.07 2vveA1 THR 187 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 2vveA1 THR 187 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 2vveA1 ALA 188 H -0.06 0.17 -0.41 -0.55 8.40 7.56 2vveA1 ALA 188 HA -0.05 0.05 0.24 -0.75 4.34 3.83 2vveA1 ALA 188 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 2vveA1 LEU 189 H -0.14 0.38 -0.25 -0.55 8.37 7.81 2vveA1 LEU 189 HA 0.02 0.06 0.33 -0.75 4.35 4.00 2vveA1 LEU 189 HB2 -0.67 0.07 0.05 -0.04 1.64 1.05 2vveA1 LEU 189 HB3 -0.60 0.07 -0.08 -0.04 1.64 0.99 2vveA1 LEU 189 HG 0.07 0.03 -0.03 -0.04 1.64 1.67 2vveA1 LEU 189 HD13 0.04 0.03 -0.07 -0.04 0.93 0.88 2vveA1 LEU 189 HD23 -0.23 -0.00 -0.12 -0.04 0.89 0.49 2vveA1 GLU 190 H 0.01 0.52 -0.11 -0.55 8.60 8.48 2vveA1 GLU 190 HA 0.30 0.09 0.43 -0.75 4.29 4.35 2vveA1 GLU 190 HB2 0.08 0.06 0.10 -0.04 2.09 2.29 2vveA1 GLU 190 HB3 0.17 -0.04 0.01 -0.04 1.99 2.09 2vveA1 GLU 190 HG2 0.34 0.01 -0.02 -0.04 2.34 2.63 2vveA1 GLU 190 HG3 0.29 0.13 0.02 -0.04 2.34 2.74 2vveA1 ALA 191 H -0.02 0.51 -0.20 -0.55 8.40 8.14 2vveA1 ALA 191 HA -0.01 -0.00 0.37 -0.75 4.34 3.95 2vveA1 ALA 191 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 2vveA1 ASN 192 H -0.14 0.29 -0.56 -0.55 8.53 7.58 2vveA1 ASN 192 HA -0.18 0.12 0.72 -0.75 4.76 4.67 2vveA1 ASN 192 HB2 -0.80 0.08 0.10 -0.04 2.88 2.22 2vveA1 ASN 192 HB3 -0.73 -0.02 0.17 -0.04 2.79 2.17 2vveA1 ASN 192 HD21 -0.31 -0.10 -0.06 -0.04 7.03 6.52 2vveA1 ASN 192 HD22 -0.51 0.39 0.03 -0.04 7.74 7.60 2vveA1 ASN 193 H 0.01 0.38 -0.45 -0.55 8.53 7.92 2vveA1 ASN 193 HA 0.08 0.04 0.27 -0.75 4.76 4.40 2vveA1 ASN 193 HB2 0.01 0.12 -0.20 -0.04 2.88 2.78 2vveA1 ASN 193 HB3 0.03 -0.07 0.18 -0.04 2.79 2.88 2vveA1 ASN 193 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 2vveA1 ASN 193 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.66 2vveA1 VAL 194 H 0.14 0.50 -0.12 -0.55 8.24 8.22 2vveA1 VAL 194 HA 0.12 0.14 0.79 -0.75 4.13 4.42 2vveA1 VAL 194 HB 0.28 -0.11 -0.01 -0.04 2.12 2.25 2vveA1 VAL 194 HG13 0.22 0.00 -0.13 -0.04 0.97 1.03 2vveA1 VAL 194 HG23 0.22 0.00 -0.05 -0.04 0.95 1.07 2vveA1 PRO 195 HA -0.07 -0.02 0.46 -0.51 4.44 4.31 2vveA1 PRO 195 HB2 -0.17 -0.01 0.05 -0.04 2.28 2.11 2vveA1 PRO 195 HB3 0.06 0.01 0.09 -0.04 2.02 2.14 2vveA1 PRO 195 HG2 -0.06 -0.02 0.09 -0.04 2.03 2.00 2vveA1 PRO 195 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2vveA1 PRO 195 HD2 -0.03 0.01 0.26 -0.04 3.68 3.87 2vveA1 PRO 195 HD3 0.03 0.49 0.35 -0.04 3.65 4.48 2vveA1 PHE 196 H -0.54 0.14 0.24 -0.55 8.34 7.63 2vveA1 PHE 196 HA -0.19 0.29 0.99 -0.75 4.62 4.95 2vveA1 PHE 196 HB2 -0.83 -0.02 0.02 -0.04 3.15 2.28 2vveA1 PHE 196 HB3 -1.20 0.04 -0.18 -0.04 3.06 1.68 2vveA1 PHE 196 HD2 -0.09 0.08 -0.26 -0.04 7.28 6.97 2vveA1 PHE 196 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 2vveA1 PHE 196 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 2vveA1 PHE 197 H -0.30 0.60 0.40 -0.55 8.34 8.48 2vveA1 PHE 197 HA 0.08 0.11 0.50 -0.75 4.62 4.56 2vveA1 PHE 197 HB2 0.04 0.05 0.13 -0.04 3.15 3.34 2vveA1 PHE 197 HB3 0.04 0.07 -0.04 -0.04 3.06 3.08 2vveA1 PHE 197 HD2 -0.04 0.10 -0.26 -0.04 7.28 7.04 2vveA1 PHE 197 HE2 -0.64 -0.00 -0.17 -0.04 7.38 6.52 2vveA1 PHE 197 HZ -0.59 -0.02 -0.15 -0.04 7.32 6.52 2vveA1 ASP 198 H 0.23 0.20 0.18 -0.55 8.40 8.46 2vveA1 ASP 198 HA -0.12 0.25 1.08 -0.75 4.63 5.09 2vveA1 ASP 198 HB2 0.10 -0.00 0.07 -0.04 2.71 2.83 2vveA1 ASP 198 HB3 0.02 -0.01 -0.09 -0.04 2.70 2.58 2vveA1 ILE 199 H -0.05 0.76 0.34 -0.55 8.25 8.75 2vveA1 ILE 199 HA 0.12 0.18 0.87 -0.75 4.18 4.60 2vveA1 ILE 199 HB -0.02 -0.02 0.09 -0.04 1.89 1.90 2vveA1 ILE 199 HG12 -0.51 0.05 -0.12 -0.04 1.49 0.87 2vveA1 ILE 199 HG13 -0.27 -0.04 -0.26 -0.04 1.21 0.59 2vveA1 ILE 199 HG23 -0.02 0.01 -0.24 -0.04 0.93 0.63 2vveA1 ILE 199 HD13 -0.18 -0.00 -0.14 -0.04 0.88 0.51 2vveA1 ASP 200 H 0.09 0.24 0.01 -0.55 8.40 8.19 2vveA1 ASP 200 HA 0.05 0.07 0.64 -0.75 4.63 4.64 2vveA1 ASP 200 HB2 0.05 -0.03 -0.01 -0.04 2.71 2.68 2vveA1 ASP 200 HB3 0.05 0.06 0.13 -0.04 2.70 2.90 2vveA1 VAL 201 H 0.09 0.78 0.15 -0.55 8.24 8.71 2vveA1 VAL 201 HA -0.01 0.15 0.50 -0.75 4.13 4.01 2vveA1 VAL 201 HB 0.13 0.09 0.10 -0.04 2.12 2.40 2vveA1 VAL 201 HG13 0.03 0.02 -0.36 -0.04 0.97 0.61 2vveA1 VAL 201 HG23 0.04 -0.00 -0.15 -0.04 0.95 0.80 2vveA1 PRO 202 HA 0.02 0.11 0.40 -0.51 4.44 4.47 2vveA1 PRO 202 HB2 0.03 -0.15 0.04 -0.04 2.28 2.16 2vveA1 PRO 202 HB3 0.09 0.09 0.10 -0.04 2.02 2.25 2vveA1 PRO 202 HG2 0.04 -0.09 -0.03 -0.04 2.03 1.91 2vveA1 PRO 202 HG3 0.18 0.14 0.03 -0.04 2.03 2.33 2vveA1 PRO 202 HD2 -0.01 0.09 0.18 -0.04 3.68 3.89 2vveA1 PRO 202 HD3 0.03 0.40 0.27 -0.04 3.65 4.31 2vveA1 PRO 203 HA -0.01 0.06 0.49 -0.51 4.44 4.47 2vveA1 PRO 203 HB2 -0.05 0.04 0.04 -0.04 2.28 2.27 2vveA1 PRO 203 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 2vveA1 PRO 203 HG2 -0.01 0.07 0.09 -0.04 2.03 2.13 2vveA1 PRO 203 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 2vveA1 PRO 203 HD2 -0.00 0.10 0.22 -0.04 3.68 3.96 2vveA1 PRO 203 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 2vveA1 GLU 204 H -0.12 0.09 -0.27 -0.55 8.60 7.76 2vveA1 GLU 204 HA -0.17 0.08 0.32 -0.75 4.29 3.76 2vveA1 GLU 204 HB2 -0.60 -0.00 -0.02 -0.04 2.09 1.43 2vveA1 GLU 204 HB3 -0.77 0.05 0.02 -0.04 1.99 1.26 2vveA1 GLU 204 HG2 -0.65 0.02 -0.03 -0.04 2.34 1.63 2vveA1 GLU 204 HG3 -0.26 0.02 -0.01 -0.04 2.34 2.04 2vveA1 LEU 205 H -0.05 0.47 -0.61 -0.55 8.37 7.64 2vveA1 LEU 205 HA -0.01 0.17 0.76 -0.75 4.35 4.51 2vveA1 LEU 205 HB2 -0.00 -0.02 -0.09 -0.04 1.64 1.48 2vveA1 LEU 205 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.59 2vveA1 LEU 205 HG 0.04 -0.01 0.12 -0.04 1.64 1.75 2vveA1 LEU 205 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 2vveA1 LEU 205 HD23 -0.34 -0.00 -0.07 -0.04 0.89 0.44 2vveA1 ASP 206 H -0.01 0.40 -0.15 -0.55 8.40 8.09 2vveA1 ASP 206 HA 0.04 0.03 0.41 -0.75 4.63 4.36 2vveA1 ASP 206 HB2 0.01 -0.04 0.21 -0.04 2.71 2.85 2vveA1 ASP 206 HB3 0.00 0.09 0.20 -0.04 2.70 2.95 2vveA1 GLY 207 H 0.05 0.69 0.30 -0.55 8.43 8.92 2vveA1 GLY 207 HA2 0.04 -0.07 0.10 -0.51 4.01 3.57 2vveA1 GLY 207 HA3 0.03 -0.01 0.33 -0.51 4.01 3.85 2vveA1 VAL 208 H 0.07 0.60 -0.24 -0.55 8.24 8.12 2vveA1 VAL 208 HA 0.05 0.15 0.83 -0.75 4.13 4.40 2vveA1 VAL 208 HB 0.07 0.02 0.06 -0.04 2.12 2.23 2vveA1 VAL 208 HG13 0.07 0.01 -0.10 -0.04 0.97 0.91 2vveA1 VAL 208 HG23 0.02 0.04 -0.23 -0.04 0.95 0.74 2vveA1 PRO 209 HA -0.02 0.24 0.47 -0.51 4.44 4.62 2vveA1 PRO 209 HB2 0.01 -0.03 -0.05 -0.04 2.28 2.17 2vveA1 PRO 209 HB3 -0.03 -0.03 -0.07 -0.04 2.02 1.85 2vveA1 PRO 209 HG2 0.02 -0.00 0.04 -0.04 2.03 2.04 2vveA1 PRO 209 HG3 0.01 0.03 -0.01 -0.04 2.03 2.02 2vveA1 PRO 209 HD2 0.04 0.05 0.18 -0.04 3.68 3.92 2vveA1 PRO 209 HD3 0.04 0.30 0.25 -0.04 3.65 4.19 2vveA1 PHE 210 H -0.35 0.52 0.38 -0.55 8.34 8.34 2vveA1 PHE 210 HA 0.02 0.07 0.75 -0.75 4.62 4.70 2vveA1 PHE 210 HB2 0.03 -0.11 0.05 -0.04 3.15 3.07 2vveA1 PHE 210 HB3 0.02 0.14 -0.19 -0.04 3.06 2.99 2vveA1 PHE 210 HD2 -0.00 0.19 -0.21 -0.04 7.28 7.21 2vveA1 PHE 210 HE2 -0.09 -0.04 -0.17 -0.04 7.38 7.04 2vveA1 PHE 210 HZ -0.16 -0.02 -0.16 -0.04 7.32 6.94 2vveA1 SER 211 H 0.18 0.06 0.17 -0.55 8.46 8.33 2vveA1 SER 211 HA -0.02 0.26 0.77 -0.75 4.49 4.74 2vveA1 SER 211 HB2 0.06 0.03 0.04 -0.04 3.95 4.04 2vveA1 SER 211 HB3 0.10 -0.14 0.18 -0.04 3.93 4.03 2vveA1 LEU 212 H -0.05 0.80 0.39 -0.55 8.37 8.96 2vveA1 LEU 212 HA 0.10 0.17 0.92 -0.75 4.35 4.79 2vveA1 LEU 212 HB2 -0.03 0.01 -0.08 -0.04 1.64 1.50 2vveA1 LEU 212 HB3 -0.14 -0.04 0.06 -0.04 1.64 1.48 2vveA1 LEU 212 HG -0.52 0.00 -0.23 -0.04 1.64 0.85 2vveA1 LEU 212 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.83 2vveA1 LEU 212 HD23 -0.59 -0.01 -0.15 -0.04 0.89 0.10 2vveA1 LYS 213 H -0.09 0.67 0.36 -0.55 8.42 8.81 2vveA1 LYS 213 HA 0.11 0.36 1.09 -0.75 4.32 5.12 2vveA1 LYS 213 HB2 -0.92 -0.03 -0.04 -0.04 1.87 0.84 2vveA1 LYS 213 HB3 -0.32 0.02 0.00 -0.04 1.79 1.45 2vveA1 LYS 213 HG2 0.01 0.06 -0.05 -0.04 1.46 1.44 2vveA1 LYS 213 HG3 -0.04 -0.12 -0.35 -0.04 1.46 0.91 2vveA1 LYS 213 HD2 -0.01 -0.09 -0.13 -0.04 1.69 1.42 2vveA1 LYS 213 HD3 0.09 0.05 -0.12 -0.04 1.68 1.66 2vveA1 LYS 213 HE2 0.07 0.05 -0.10 -0.04 2.99 2.96 2vveA1 LYS 213 HE3 0.06 -0.06 -0.11 -0.04 2.99 2.83 2vveA1 ALA 214 H 0.16 0.57 0.36 -0.55 8.40 8.94 2vveA1 ALA 214 HA 0.28 0.23 0.68 -0.75 4.34 4.77 2vveA1 ALA 214 HB3 0.51 -0.01 0.01 -0.04 1.41 1.87 2vveA1 ARG 215 H 0.35 0.56 0.28 -0.55 8.46 9.09 2vveA1 ARG 215 HA 0.14 0.30 0.89 -0.75 4.34 4.91 2vveA1 ARG 215 HB2 0.19 0.01 0.06 -0.04 1.90 2.12 2vveA1 ARG 215 HB3 0.16 -0.10 0.20 -0.04 1.80 2.02 2vveA1 ARG 215 HG2 0.04 -0.06 -0.21 -0.04 1.67 1.40 2vveA1 ARG 215 HG3 0.05 0.09 -0.05 -0.04 1.67 1.72 2vveA1 ARG 215 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 2vveA1 ARG 215 HD3 0.03 -0.03 -0.07 -0.04 3.22 3.11 2vveA1 VAL 216 H -0.01 0.80 0.29 -0.55 8.24 8.77 2vveA1 VAL 216 HA -0.23 0.25 1.00 -0.75 4.13 4.40 2vveA1 VAL 216 HB -0.06 -0.04 -0.04 -0.04 2.12 1.94 2vveA1 VAL 216 HG13 -0.66 -0.02 -0.25 -0.04 0.97 0.00 2vveA1 VAL 216 HG23 -0.22 0.02 -0.32 -0.04 0.95 0.39 2vveA1 ARG 217 H -0.28 0.74 0.35 -0.55 8.46 8.72 2vveA1 ARG 217 HA -0.20 0.11 0.97 -0.75 4.34 4.47 2vveA1 ARG 217 HB2 -0.08 0.01 -0.08 -0.04 1.90 1.71 2vveA1 ARG 217 HB3 -0.10 0.02 0.12 -0.04 1.80 1.80 2vveA1 ARG 217 HG2 -0.06 -0.02 -0.37 -0.04 1.67 1.18 2vveA1 ARG 217 HG3 -0.07 -0.04 -0.17 -0.04 1.67 1.35 2vveA1 ARG 217 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2vveA1 ARG 217 HD3 -0.03 0.24 -0.06 -0.04 3.22 3.33 2vveA1 HIS 218 H -0.16 0.17 0.10 -0.55 8.41 7.98 2vveA1 HIS 218 HA -0.11 0.45 1.03 -0.75 4.63 5.24 2vveA1 HIS 218 HB2 -0.34 -0.07 0.04 -0.04 3.26 2.86 2vveA1 HIS 218 HB3 -0.59 0.01 -0.05 -0.04 3.20 2.53 2vveA1 HIS 218 HD2 0.00 0.05 -0.07 -0.04 6.97 6.91 2vveA1 HIS 218 HE1 -0.15 -0.01 -0.15 -0.04 7.75 7.40 2vveA1 LYS 219 H 0.08 0.77 0.19 -0.55 8.42 8.90 2vveA1 LYS 219 HA 0.02 -0.01 0.42 -0.75 4.32 4.00 2vveA1 LYS 219 HB2 -0.01 -0.01 -0.29 -0.04 1.87 1.53 2vveA1 LYS 219 HB3 0.05 0.04 -0.02 -0.04 1.79 1.81 2vveA1 LYS 219 HG2 0.02 -0.01 -0.29 -0.04 1.46 1.14 2vveA1 LYS 219 HG3 -0.04 0.01 -0.34 -0.04 1.46 1.05 2vveA1 LYS 219 HD2 0.00 0.03 -0.07 -0.04 1.69 1.60 2vveA1 LYS 219 HD3 0.03 -0.03 -0.10 -0.04 1.68 1.53 2vveA1 LYS 219 HE2 -0.00 0.14 -0.02 -0.04 2.99 3.07 2vveA1 LYS 219 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.90 2vveA1 SER 220 H -0.03 0.49 0.26 -0.55 8.46 8.63 2vveA1 SER 220 HA -0.29 0.24 0.97 -0.75 4.49 4.65 2vveA1 SER 220 HB2 -0.80 0.02 0.04 -0.04 3.95 3.18 2vveA1 SER 220 HB3 -0.48 -0.02 -0.03 -0.04 3.93 3.36 2vveA1 LYS 221 H -0.11 0.34 0.18 -0.55 8.42 8.28 2vveA1 LYS 221 HA -0.16 0.07 0.31 -0.75 4.32 3.78 2vveA1 LYS 221 HB2 -0.11 0.03 0.17 -0.04 1.87 1.92 2vveA1 LYS 221 HB3 -0.14 0.01 0.02 -0.04 1.79 1.63 2vveA1 LYS 221 HG2 -0.23 0.20 0.04 -0.04 1.46 1.43 2vveA1 LYS 221 HG3 -0.16 -0.08 -0.25 -0.04 1.46 0.93 2vveA1 LYS 221 HD2 -0.18 -0.08 -0.07 -0.04 1.69 1.32 2vveA1 LYS 221 HD3 -0.16 0.00 0.01 -0.04 1.68 1.49 2vveA1 LYS 221 HE2 -0.15 -0.01 -0.18 -0.04 2.99 2.60 2vveA1 LYS 221 HE3 -0.12 -0.05 -0.02 -0.04 2.99 2.77 2vveA1 GLY 222 H -0.09 0.39 0.05 -0.55 8.43 8.24 2vveA1 GLY 222 HA2 -0.03 0.12 0.24 -0.51 4.01 3.84 2vveA1 GLY 222 HA3 -0.02 0.03 0.40 -0.51 4.01 3.91 2vveA1 VAL 223 H 0.03 0.47 -0.54 -0.55 8.24 7.64 2vveA1 VAL 223 HA 0.09 0.06 0.43 -0.75 4.13 3.96 2vveA1 VAL 223 HB 0.40 0.01 0.06 -0.04 2.12 2.54 2vveA1 VAL 223 HG13 0.20 0.01 -0.09 -0.04 0.97 1.05 2vveA1 VAL 223 HG23 0.10 0.05 -0.35 -0.04 0.95 0.71 2vveA1 ASP 224 H 0.09 0.18 0.19 -0.55 8.40 8.31 2vveA1 ASP 224 HA 0.07 0.03 0.33 -0.75 4.63 4.31 2vveA1 ASP 224 HB2 0.16 0.13 0.07 -0.04 2.71 3.02 2vveA1 ASP 224 HB3 0.11 0.06 0.22 -0.04 2.70 3.04 2vveA1 GLY 225 H 0.05 0.33 -0.70 -0.55 8.43 7.56 2vveA1 GLY 225 HA2 0.01 0.02 0.16 -0.51 4.01 3.69 2vveA1 GLY 225 HA3 0.01 0.12 0.50 -0.51 4.01 4.14 2vveA1 LEU 226 H 0.05 0.45 -0.49 -0.55 8.37 7.83 2vveA1 LEU 226 HA -0.03 0.01 0.37 -0.75 4.35 3.94 2vveA1 LEU 226 HB2 0.07 0.18 0.08 -0.04 1.64 1.92 2vveA1 LEU 226 HB3 -0.08 0.11 0.09 -0.04 1.64 1.71 2vveA1 LEU 226 HG -0.11 -0.09 -0.01 -0.04 1.64 1.39 2vveA1 LEU 226 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2vveA1 LEU 226 HD23 -0.50 -0.02 -0.11 -0.04 0.89 0.23 2vveA1 GLY 227 H -0.05 0.10 0.15 -0.55 8.43 8.08 2vveA1 GLY 227 HA2 -0.05 0.12 0.47 -0.51 4.01 4.04 2vveA1 GLY 227 HA3 -0.04 -0.03 0.35 -0.51 4.01 3.78 2vveA1 ASP 228 H -0.14 0.20 0.17 -0.55 8.40 8.09 2vveA1 ASP 228 HA -0.26 0.06 0.43 -0.75 4.63 4.10 2vveA1 ASP 228 HB2 -0.54 -0.00 0.08 -0.04 2.71 2.21 2vveA1 ASP 228 HB3 -0.65 0.03 0.08 -0.04 2.70 2.12 2vveA1 TYR 229 H -0.08 -0.02 -0.36 -0.55 8.29 7.28 2vveA1 TYR 229 HA -0.06 0.23 0.83 -0.75 4.56 4.80 2vveA1 TYR 229 HB2 -0.03 -0.01 -0.03 -0.04 3.06 2.95 2vveA1 TYR 229 HB3 -0.04 0.02 0.09 -0.04 2.98 3.01 2vveA1 TYR 229 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.04 2vveA1 TYR 229 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 2vveA1 THR 230 H -0.05 0.13 -0.30 -0.55 8.28 7.50 2vveA1 THR 230 HA -0.01 0.05 0.50 -0.75 4.39 4.18 2vveA1 THR 230 HB -0.12 0.13 -0.03 -0.04 4.32 4.27 2vveA1 THR 230 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.94 2vveA1 SER 231 H -0.01 0.14 0.10 -0.55 8.46 8.14 2vveA1 SER 231 HA -0.07 0.00 0.40 -0.75 4.49 4.07 2vveA1 SER 231 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 2vveA1 SER 231 HB3 -0.02 0.00 -0.10 -0.04 3.93 3.77 2vveA1 ILE 232 H -0.05 0.70 0.24 -0.55 8.25 8.59 2vveA1 ILE 232 HA 0.02 0.05 0.92 -0.75 4.18 4.42 2vveA1 ILE 232 HB 0.03 0.02 0.13 -0.04 1.89 2.03 2vveA1 ILE 232 HG12 -0.23 0.03 -0.30 -0.04 1.49 0.95 2vveA1 ILE 232 HG13 -0.74 0.07 -0.06 -0.04 1.21 0.44 2vveA1 ILE 232 HG23 0.14 -0.01 -0.19 -0.04 0.93 0.83 2vveA1 ILE 232 HD13 -0.00 0.02 -0.13 -0.04 0.88 0.73 2vveA1 SER 233 H 0.06 0.07 0.15 -0.55 8.46 8.19 2vveA1 SER 233 HA 0.06 0.26 0.97 -0.75 4.49 5.02 2vveA1 SER 233 HB2 0.05 -0.08 0.08 -0.04 3.95 3.95 2vveA1 SER 233 HB3 0.04 0.08 -0.03 -0.04 3.93 3.98 2vveA1 VAL 234 H -0.02 0.75 0.40 -0.55 8.24 8.83 2vveA1 VAL 234 HA -0.02 0.14 0.89 -0.75 4.13 4.39 2vveA1 VAL 234 HB -0.29 -0.03 -0.00 -0.04 2.12 1.76 2vveA1 VAL 234 HG13 -0.25 0.02 -0.28 -0.04 0.97 0.42 2vveA1 VAL 234 HG23 -0.76 0.04 -0.04 -0.04 0.95 0.15 2vveA1 LYS 235 H -0.03 0.07 0.03 -0.55 8.42 7.93 2vveA1 LYS 235 HA -0.23 0.27 0.58 -0.75 4.32 4.18 2vveA1 LYS 235 HB2 -0.04 0.03 0.01 -0.04 1.87 1.84 2vveA1 LYS 235 HB3 0.01 -0.12 0.07 -0.04 1.79 1.70 2vveA1 LYS 235 HG2 -0.03 0.01 -0.10 -0.04 1.46 1.29 2vveA1 LYS 235 HG3 -0.12 0.24 0.08 -0.04 1.46 1.62 2vveA1 LYS 235 HD2 0.01 -0.05 -0.07 -0.04 1.69 1.54 2vveA1 LYS 235 HD3 0.00 0.01 -0.09 -0.04 1.68 1.56 2vveA1 LYS 235 HE2 -0.02 0.02 -0.24 -0.04 2.99 2.70 2vveA1 LYS 235 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2vveA1 PRO 236 HA 0.01 0.19 0.70 -0.51 4.44 4.83 2vveA1 PRO 236 HB2 -0.12 0.08 -0.05 -0.04 2.28 2.14 2vveA1 PRO 236 HB3 -0.22 -0.02 0.01 -0.04 2.02 1.75 2vveA1 PRO 236 HG2 -0.49 0.01 0.04 -0.04 2.03 1.55 2vveA1 PRO 236 HG3 -0.08 0.01 -0.06 -0.04 2.03 1.87 2vveA1 PRO 236 HD2 -0.68 0.26 0.11 -0.04 3.68 3.33 2vveA1 PRO 236 HD3 -0.15 0.01 -0.04 -0.04 3.65 3.43 2vveA1 ALA 237 H 0.06 0.68 0.41 -0.55 8.40 9.00 2vveA1 ALA 237 HA -0.09 0.25 0.76 -0.75 4.34 4.51 2vveA1 ALA 237 HB3 0.03 -0.01 -0.12 -0.04 1.41 1.27 2vveA1 PHE 238 H 0.08 0.46 0.26 -0.55 8.34 8.58 2vveA1 PHE 238 HA -0.00 0.24 0.68 -0.75 4.62 4.78 2vveA1 PHE 238 HB2 0.15 -0.04 0.08 -0.04 3.15 3.30 2vveA1 PHE 238 HB3 0.05 0.03 -0.15 -0.04 3.06 2.94 2vveA1 PHE 238 HD2 0.00 0.02 -0.13 -0.04 7.28 7.13 2vveA1 PHE 238 HE2 0.09 0.04 -0.24 -0.04 7.38 7.23 2vveA1 PHE 238 HZ 0.18 0.04 -0.44 -0.04 7.32 7.06 2vveA1 TYR 239 H 0.23 0.69 0.13 -0.55 8.29 8.79 2vveA1 TYR 239 HA 0.14 0.27 0.84 -0.75 4.56 5.06 2vveA1 TYR 239 HB2 0.16 0.04 0.12 -0.04 3.06 3.34 2vveA1 TYR 239 HB3 0.06 -0.07 -0.14 -0.04 2.98 2.78 2vveA1 TYR 239 HD2 -0.02 0.03 -0.21 -0.04 7.15 6.91 2vveA1 TYR 239 HE2 -0.04 0.04 -0.39 -0.04 6.85 6.42 2vveA1 ILE 240 H 0.26 0.61 0.23 -0.55 8.25 8.81 2vveA1 ILE 240 HA 0.14 0.39 1.08 -0.75 4.18 5.04 2vveA1 ILE 240 HB 0.28 -0.03 -0.02 -0.04 1.89 2.07 2vveA1 ILE 240 HG12 0.01 -0.00 -0.35 -0.04 1.49 1.10 2vveA1 ILE 240 HG13 0.32 -0.00 -0.42 -0.04 1.21 1.06 2vveA1 ILE 240 HG23 0.01 0.08 -0.19 -0.04 0.93 0.78 2vveA1 ILE 240 HD13 -0.26 -0.00 -0.17 -0.04 0.88 0.41 2vveA1 THR 241 H 0.11 0.46 0.25 -0.55 8.28 8.55 2vveA1 THR 241 HA 0.08 0.16 0.55 -0.75 4.39 4.43 2vveA1 THR 241 HB 0.03 -0.02 -0.08 -0.04 4.32 4.21 2vveA1 THR 241 HG23 0.06 0.02 -0.04 -0.04 1.22 1.22 2vveA1 GLU 242 H 0.07 0.17 0.21 -0.55 8.60 8.50 2vveA1 GLU 242 HA 0.14 0.15 0.68 -0.75 4.29 4.52 2vveA1 GLU 242 HB2 0.04 -0.01 0.04 -0.04 2.09 2.13 2vveA1 GLU 242 HB3 0.04 -0.10 0.04 -0.04 1.99 1.93 2vveA1 GLU 242 HG2 0.06 -0.03 -0.06 -0.04 2.34 2.28 2vveA1 GLU 242 HG3 0.07 0.06 0.11 -0.04 2.34 2.54 2vveA1 GLY 243 H 0.04 -0.06 0.01 -0.55 8.43 7.88 2vveA1 GLY 243 HA2 0.02 0.20 0.75 -0.51 4.01 4.47 2vveA1 GLY 243 HA3 -0.01 -0.11 0.38 -0.51 4.01 3.76 2vveA1 ASP 244 H -0.09 -0.01 0.11 -0.55 8.40 7.86 2vveA1 ASP 244 HA -0.36 0.66 0.62 -0.75 4.63 4.80 2vveA1 ASP 244 HB2 -0.13 -0.12 0.27 -0.04 2.71 2.69 2vveA1 ASP 244 HB3 -0.16 0.09 0.14 -0.04 2.70 2.73 2vveA1 GLU 245 H -0.11 0.18 0.11 -0.55 8.60 8.23 2vveA1 GLU 245 HA -0.09 0.11 0.34 -0.75 4.29 3.89 2vveA1 GLU 245 HB2 -0.14 0.04 0.05 -0.04 2.09 2.01 2vveA1 GLU 245 HB3 -0.10 -0.02 -0.05 -0.04 1.99 1.78 2vveA1 GLU 245 HG2 -0.06 0.04 -0.27 -0.04 2.34 2.01 2vveA1 GLU 245 HG3 -0.06 0.04 -0.07 -0.04 2.34 2.21 2vveA1 THR 246 H -0.06 -0.04 -0.45 -0.55 8.28 7.17 2vveA1 THR 246 HA -0.04 0.21 0.71 -0.75 4.39 4.51 2vveA1 THR 246 HB -0.03 0.03 0.09 -0.04 4.32 4.37 2vveA1 THR 246 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.09 2vveA1 THR 247 H -0.04 0.32 -0.22 -0.55 8.28 7.78 2vveA1 THR 247 HA -0.02 0.12 0.65 -0.75 4.39 4.38 2vveA1 THR 247 HB -0.02 -0.11 0.13 -0.04 4.32 4.28 2vveA1 THR 247 HG23 -0.03 -0.02 0.02 -0.04 1.22 1.16 2vveA1 ASP 248 H -0.02 0.06 0.18 -0.55 8.40 8.07 2vveA1 ASP 248 HA -0.02 0.26 0.89 -0.75 4.63 5.01 2vveA1 ASP 248 HB2 -0.03 0.08 0.04 -0.04 2.71 2.77 2vveA1 ASP 248 HB3 -0.03 0.04 0.02 -0.04 2.70 2.69 2vveA1 THR 249 H -0.02 0.01 0.11 -0.55 8.28 7.84 2vveA1 THR 249 HA -0.06 0.07 0.47 -0.75 4.39 4.12 2vveA1 THR 249 HB -0.05 0.12 0.04 -0.04 4.32 4.39 2vveA1 THR 249 HG23 -0.04 0.00 0.05 -0.04 1.22 1.19 2vveA1 LEU 250 H -0.10 0.16 0.19 -0.55 8.37 8.07 2vveA1 LEU 250 HA 0.02 0.29 0.72 -0.75 4.35 4.63 2vveA1 LEU 250 HB2 -0.22 -0.08 -0.09 -0.04 1.64 1.22 2vveA1 LEU 250 HB3 -0.00 0.03 -0.25 -0.04 1.64 1.38 2vveA1 LEU 250 HG -0.08 -0.06 -0.17 -0.04 1.64 1.29 2vveA1 LEU 250 HD13 -0.16 -0.01 -0.28 -0.04 0.93 0.44 2vveA1 LEU 250 HD23 0.13 0.05 -0.38 -0.04 0.89 0.65 2vveA1 ILE 251 H 0.05 0.83 0.26 -0.55 8.25 8.84 2vveA1 ILE 251 HA -0.15 0.10 0.89 -0.75 4.18 4.26 2vveA1 ILE 251 HB 0.04 0.04 0.10 -0.04 1.89 2.03 2vveA1 ILE 251 HG12 0.02 0.03 -0.07 -0.04 1.49 1.44 2vveA1 ILE 251 HG13 -0.00 0.04 -0.01 -0.04 1.21 1.19 2vveA1 ILE 251 HG23 -0.50 0.02 -0.08 -0.04 0.93 0.32 2vveA1 ILE 251 HD13 -0.07 0.02 -0.16 -0.04 0.88 0.63 2vveA1 LYS 252 H -0.20 0.15 0.14 -0.55 8.42 7.95 2vveA1 LYS 252 HA 0.25 0.20 0.82 -0.75 4.32 4.84 2vveA1 LYS 252 HB2 -0.20 -0.03 0.02 -0.04 1.87 1.61 2vveA1 LYS 252 HB3 -0.11 -0.02 0.16 -0.04 1.79 1.78 2vveA1 LYS 252 HG2 0.07 -0.02 -0.40 -0.04 1.46 1.08 2vveA1 LYS 252 HG3 0.34 0.03 -0.16 -0.04 1.46 1.64 2vveA1 LYS 252 HD2 0.13 0.01 -0.11 -0.04 1.69 1.69 2vveA1 LYS 252 HD3 0.11 -0.03 -0.05 -0.04 1.68 1.68 2vveA1 LYS 252 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.89 2vveA1 LYS 252 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.88 2vveA1 TYR 253 H 0.35 0.74 0.35 -0.55 8.29 9.18 2vveA1 TYR 253 HA 0.07 0.17 1.03 -0.75 4.56 5.08 2vveA1 TYR 253 HB2 0.23 -0.04 0.14 -0.04 3.06 3.36 2vveA1 TYR 253 HB3 0.13 0.00 -0.04 -0.04 2.98 3.03 2vveA1 TYR 253 HD2 0.07 0.09 -0.02 -0.04 7.15 7.25 2vveA1 TYR 253 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.79 2vveA1 THR 254 H 0.12 0.27 0.20 -0.55 8.28 8.32 2vveA1 THR 254 HA 0.03 0.20 0.89 -0.75 4.39 4.75 2vveA1 THR 254 HB -0.02 -0.03 0.05 -0.04 4.32 4.28 2vveA1 THR 254 HG23 0.03 0.05 -0.24 -0.04 1.22 1.02 2vveA1 SER 255 H -0.00 0.05 0.22 -0.55 8.46 8.18 2vveA1 SER 255 HA 0.09 0.21 0.81 -0.75 4.49 4.84 2vveA1 SER 255 HB2 0.13 0.09 0.21 -0.04 3.95 4.34 2vveA1 SER 255 HB3 0.12 0.06 -0.20 -0.04 3.93 3.87 2vveA1 TYR 256 H -0.08 0.09 0.26 -0.55 8.29 8.00 2vveA1 TYR 256 HA 0.03 0.14 0.66 -0.75 4.56 4.64 2vveA1 TYR 256 HB2 0.03 0.07 0.13 -0.04 3.06 3.25 2vveA1 TYR 256 HB3 0.04 0.08 -0.14 -0.04 2.98 2.91 2vveA1 TYR 256 HD2 0.03 0.04 -0.28 -0.04 7.15 6.91 2vveA1 TYR 256 HE2 0.04 -0.04 -0.24 -0.04 6.85 6.56 2vveA1 GLY 257 H 0.14 0.22 0.22 -0.55 8.43 8.46 2vveA1 GLY 257 HA2 -0.10 0.25 0.80 -0.51 4.01 4.45 2vveA1 GLY 257 HA3 0.02 -0.00 0.42 -0.51 4.01 3.93 2vveA1 SER 258 H 0.02 0.56 0.33 -0.55 8.46 8.82 2vveA1 SER 258 HA 0.10 0.15 0.80 -0.75 4.49 4.79 2vveA1 SER 258 HB2 0.23 0.09 -0.18 -0.04 3.95 4.05 2vveA1 SER 258 HB3 0.07 -0.06 -0.03 -0.04 3.93 3.87 2vveA1 THR 259 H 0.05 0.30 0.18 -0.55 8.28 8.26 2vveA1 THR 259 HA 0.08 0.29 0.98 -0.75 4.39 4.98 2vveA1 THR 259 HB 0.01 0.03 0.02 -0.04 4.32 4.34 2vveA1 THR 259 HG23 0.01 -0.02 -0.21 -0.04 1.22 0.95 2vveA1 GLY 260 H -0.08 0.48 0.19 -0.55 8.43 8.47 2vveA1 GLY 260 HA2 -0.12 0.04 0.18 -0.51 4.01 3.60 2vveA1 GLY 260 HA3 -0.25 0.20 0.66 -0.51 4.01 4.12 2vveA1 SER 261 H -0.18 0.22 0.10 -0.55 8.46 8.05 2vveA1 SER 261 HA -0.21 0.00 0.88 -0.75 4.49 4.40 2vveA1 SER 261 HB2 -0.08 0.00 0.17 -0.04 3.95 4.00 2vveA1 SER 261 HB3 -0.15 0.00 -0.00 -0.04 3.93 3.73 2vveA1 HIS 262 H -0.10 0.19 0.07 -0.55 8.41 8.02 2vveA1 HIS 262 HA -0.11 0.13 0.54 -0.75 4.63 4.44 2vveA1 HIS 262 HB2 -0.07 -0.16 -0.12 -0.04 3.26 2.87 2vveA1 HIS 262 HB3 -0.03 0.28 -0.18 -0.04 3.20 3.24 2vveA1 HIS 262 HD2 -0.14 -0.04 0.01 -0.04 6.97 6.75 2vveA1 HIS 262 HE1 -0.09 -0.02 -0.30 -0.04 7.75 7.30 2vveA1 SER 263 H -0.21 0.19 0.26 -0.55 8.46 8.15 2vveA1 SER 263 HA -0.24 0.16 0.77 -0.75 4.49 4.42 2vveA1 SER 263 HB2 -1.15 0.04 0.11 -0.04 3.95 2.91 2vveA1 SER 263 HB3 -0.38 0.06 0.10 -0.04 3.93 3.66 2vveA1 GLY 264 H -0.16 0.04 0.05 -0.55 8.43 7.80 2vveA1 GLY 264 HA2 -0.08 0.14 0.23 -0.51 4.01 3.79 2vveA1 GLY 264 HA3 -0.07 0.07 0.24 -0.51 4.01 3.74 2vveA1 TYR 265 H -0.35 -0.02 -0.13 -0.55 8.29 7.24 2vveA1 TYR 265 HA -0.25 0.17 0.51 -0.75 4.56 4.24 2vveA1 TYR 265 HB2 -0.83 -0.04 0.07 -0.04 3.06 2.22 2vveA1 TYR 265 HB3 -1.23 -0.02 0.03 -0.04 2.98 1.71 2vveA1 TYR 265 HD2 -0.04 0.04 -0.07 -0.04 7.15 7.04 2vveA1 TYR 265 HE2 0.04 0.04 -0.00 -0.04 6.85 6.89 2vveA1 ASP 266 H -0.11 0.19 0.17 -0.55 8.40 8.11 2vveA1 ASP 266 HA -0.06 0.11 0.19 -0.75 4.63 4.12 2vveA1 ASP 266 HB2 0.01 0.05 0.06 -0.04 2.71 2.79 2vveA1 ASP 266 HB3 -0.00 0.07 0.13 -0.04 2.70 2.85 2vveA1 PHE 267 H -0.45 0.03 -0.26 -0.55 8.34 7.10 2vveA1 PHE 267 HA 0.03 0.16 0.54 -0.75 4.62 4.59 2vveA1 PHE 267 HB2 0.03 0.05 0.08 -0.04 3.15 3.27 2vveA1 PHE 267 HB3 0.02 0.00 0.05 -0.04 3.06 3.10 2vveA1 PHE 267 HD2 0.03 0.04 -0.17 -0.04 7.28 7.14 2vveA1 PHE 267 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.32 2vveA1 PHE 267 HZ -0.07 0.02 -0.02 -0.04 7.32 7.21 2vveA1 ASP 268 H -0.31 0.46 -0.30 -0.55 8.40 7.70 2vveA1 ASP 268 HA 0.10 0.19 0.78 -0.75 4.63 4.93 2vveA1 ASP 268 HB2 -0.14 0.04 0.08 -0.04 2.71 2.65 2vveA1 ASP 268 HB3 0.00 -0.04 0.14 -0.04 2.70 2.75 2vveA1 ASP 269 H -0.02 0.22 -0.33 -0.55 8.40 7.72 2vveA1 ASP 269 HA -0.05 -0.03 0.41 -0.75 4.63 4.21 2vveA1 ASP 269 HB2 0.01 0.05 0.05 -0.04 2.71 2.77 2vveA1 ASP 269 HB3 -0.01 -0.02 -0.06 -0.04 2.70 2.57 2vveA1 ASN 270 H -0.06 0.49 0.38 -0.55 8.53 8.80 2vveA1 ASN 270 HA -0.09 0.20 0.86 -0.75 4.76 4.98 2vveA1 ASN 270 HB2 -0.04 -0.06 0.06 -0.04 2.88 2.80 2vveA1 ASN 270 HB3 -0.56 -0.00 0.02 -0.04 2.79 2.20 2vveA1 ASN 270 HD21 0.13 -0.03 -0.05 -0.04 7.03 7.04 2vveA1 ASN 270 HD22 0.32 -0.06 -0.08 -0.04 7.74 7.89 2vveA1 THR 271 H -0.11 0.19 0.13 -0.55 8.28 7.94 2vveA1 THR 271 HA 0.10 0.41 1.14 -0.75 4.39 5.29 2vveA1 THR 271 HB 0.05 -0.04 0.09 -0.04 4.32 4.38 2vveA1 THR 271 HG23 0.13 -0.01 -0.24 -0.04 1.22 1.06 2vveA1 LEU 272 H 0.17 0.55 0.20 -0.55 8.37 8.74 2vveA1 LEU 272 HA 0.31 0.04 0.67 -0.75 4.35 4.62 2vveA1 LEU 272 HB2 0.17 -0.01 0.00 -0.04 1.64 1.75 2vveA1 LEU 272 HB3 0.14 -0.03 0.12 -0.04 1.64 1.83 2vveA1 LEU 272 HG 0.03 0.04 -0.27 -0.04 1.64 1.40 2vveA1 LEU 272 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.85 2vveA1 LEU 272 HD23 -0.51 -0.01 -0.27 -0.04 0.89 0.07 2vveA1 ASP 273 H 0.16 0.19 0.03 -0.55 8.40 8.24 2vveA1 ASP 273 HA 0.11 0.23 0.82 -0.75 4.63 5.04 2vveA1 ASP 273 HB2 0.09 0.01 -0.28 -0.04 2.71 2.48 2vveA1 ASP 273 HB3 0.09 0.01 0.07 -0.04 2.70 2.82 2vveA1 VAL 274 H 0.13 0.70 0.22 -0.55 8.24 8.74 2vveA1 VAL 274 HA 0.07 0.19 0.97 -0.75 4.13 4.61 2vveA1 VAL 274 HB 0.10 0.12 -0.02 -0.04 2.12 2.28 2vveA1 VAL 274 HG13 0.18 -0.01 -0.44 -0.04 0.97 0.66 2vveA1 VAL 274 HG23 0.15 0.01 -0.15 -0.04 0.95 0.91 2vveA1 MET 275 H 0.00 0.16 0.16 -0.55 8.47 8.25 2vveA1 MET 275 HA -0.16 0.27 0.86 -0.75 4.52 4.73 2vveA1 MET 275 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.17 2vveA1 MET 275 HB3 -0.08 0.02 -0.07 -0.04 2.03 1.87 2vveA1 MET 275 HG2 0.01 -0.03 -0.06 -0.04 2.63 2.51 2vveA1 MET 275 HG3 0.00 0.02 -0.05 -0.04 2.56 2.49 2vveA1 MET 275 HE3 -0.01 0.01 -0.28 -0.04 2.10 1.79 2vveA1 VAL 276 H -0.63 0.66 0.32 -0.55 8.24 8.04 2vveA1 VAL 276 HA -0.42 0.14 0.83 -0.75 4.13 3.93 2vveA1 VAL 276 HB -1.22 0.02 -0.03 -0.04 2.12 0.86 2vveA1 VAL 276 HG13 -0.53 0.00 -0.19 -0.04 0.97 0.20 2vveA1 VAL 276 HG23 -0.85 0.00 -0.30 -0.04 0.95 -0.24 2vveA1 THR 277 H -0.13 0.23 0.06 -0.55 8.28 7.89 2vveA1 THR 277 HA -0.04 0.24 0.75 -0.75 4.39 4.59 2vveA1 THR 277 HB 0.00 -0.03 0.04 -0.04 4.32 4.30 2vveA1 THR 277 HG23 0.02 0.01 -0.36 -0.04 1.22 0.84 2vveA1 LEU 278 H 0.09 0.32 0.03 -0.55 8.37 8.26 2vveA1 LEU 278 HA -0.10 0.18 0.97 -0.75 4.35 4.64 2vveA1 LEU 278 HB2 -0.01 0.01 -0.08 -0.04 1.64 1.52 2vveA1 LEU 278 HB3 -0.71 0.17 -0.07 -0.04 1.64 0.98 2vveA1 LEU 278 HG -0.09 -0.15 -0.47 -0.04 1.64 0.89 2vveA1 LEU 278 HD13 -0.11 0.00 -0.15 -0.04 0.93 0.63 2vveA1 LEU 278 HD23 -0.33 0.07 -0.15 -0.04 0.89 0.43 2vveA1 SER 279 H 0.08 0.19 0.13 -0.55 8.46 8.31 2vveA1 SER 279 HA 0.08 -0.04 0.61 -0.75 4.49 4.38 2vveA1 SER 279 HB2 0.09 0.01 0.07 -0.04 3.95 4.08 2vveA1 SER 279 HB3 0.09 -0.03 0.12 -0.04 3.93 4.06 2vveA1 ALA 280 H 0.06 0.01 0.13 -0.55 8.40 8.06 2vveA1 ALA 280 HA 0.07 0.20 0.28 -0.75 4.34 4.13 2vveA1 ALA 280 HB3 0.02 -0.02 0.03 -0.04 1.41 1.39 2vveA1 GLY 281 H 0.05 0.66 0.27 -0.55 8.43 8.86 2vveA1 GLY 281 HA2 -0.00 -0.05 0.31 -0.51 4.01 3.76 2vveA1 GLY 281 HA3 -0.04 0.15 0.85 -0.51 4.01 4.46 2vveA1 VAL 282 H -0.08 0.05 0.17 -0.55 8.24 7.82 2vveA1 VAL 282 HA 0.00 0.26 0.64 -0.75 4.13 4.28 2vveA1 VAL 282 HB -0.07 -0.14 0.15 -0.04 2.12 2.02 2vveA1 VAL 282 HG13 -0.03 -0.00 -0.19 -0.04 0.97 0.70 2vveA1 VAL 282 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.88 2vveA1 HIS 283 H 0.07 0.67 0.37 -0.55 8.41 8.97 2vveA1 HIS 283 HA -0.04 0.15 0.78 -0.75 4.63 4.77 2vveA1 HIS 283 HB2 -0.04 -0.05 0.08 -0.04 3.26 3.21 2vveA1 HIS 283 HB3 -0.03 0.05 0.01 -0.04 3.20 3.18 2vveA1 HIS 283 HD2 0.01 0.10 -0.25 -0.04 6.97 6.79 2vveA1 HIS 283 HE1 0.02 0.14 -0.11 -0.04 7.75 7.76 2vveA1 ARG 284 H -0.04 0.18 0.11 -0.55 8.46 8.16 2vveA1 ARG 284 HA -0.23 0.19 0.88 -0.75 4.34 4.42 2vveA1 ARG 284 HB2 -0.24 -0.06 -0.00 -0.04 1.90 1.56 2vveA1 ARG 284 HB3 -0.14 -0.02 0.07 -0.04 1.80 1.67 2vveA1 ARG 284 HG2 -0.95 0.01 -0.23 -0.04 1.67 0.46 2vveA1 ARG 284 HG3 -0.58 0.05 -0.07 -0.04 1.67 1.02 2vveA1 ARG 284 HD2 -0.52 0.02 -0.05 -0.04 3.22 2.64 2vveA1 ARG 284 HD3 -1.99 0.03 -0.10 -0.04 3.22 1.13 2vveA1 VAL 285 H -0.54 0.75 0.39 -0.55 8.24 8.30 2vveA1 VAL 285 HA -0.15 0.26 0.98 -0.75 4.13 4.47 2vveA1 VAL 285 HB -1.84 0.00 0.07 -0.04 2.12 0.30 2vveA1 VAL 285 HG13 -0.31 -0.02 -0.27 -0.04 0.97 0.33 2vveA1 VAL 285 HG23 -0.48 0.01 -0.25 -0.04 0.95 0.18 2vveA1 PHE 286 H 0.26 0.70 0.25 -0.55 8.34 9.00 2vveA1 PHE 286 HA 0.04 0.35 0.96 -0.75 4.62 5.22 2vveA1 PHE 286 HB2 0.08 -0.15 0.13 -0.04 3.15 3.18 2vveA1 PHE 286 HB3 0.02 0.09 -0.10 -0.04 3.06 3.03 2vveA1 PHE 286 HD2 0.10 0.17 -0.19 -0.04 7.28 7.33 2vveA1 PHE 286 HE2 0.05 0.02 -0.19 -0.04 7.38 7.23 2vveA1 PHE 286 HZ -0.19 -0.00 -0.08 -0.04 7.32 7.01 2vveA1 PRO 287 HA -0.34 0.21 0.87 -0.51 4.44 4.67 2vveA1 PRO 287 HB2 -1.06 -0.02 0.06 -0.04 2.28 1.21 2vveA1 PRO 287 HB3 -1.46 -0.02 0.04 -0.04 2.02 0.53 2vveA1 PRO 287 HG2 0.18 0.02 -0.03 -0.04 2.03 2.16 2vveA1 PRO 287 HG3 0.36 -0.02 -0.07 -0.04 2.03 2.26 2vveA1 PRO 287 HD2 -0.04 0.32 0.21 -0.04 3.68 4.13 2vveA1 PRO 287 HD3 0.06 0.24 0.07 -0.04 3.65 3.99 2vveA1 VAL 288 H -0.19 0.64 0.37 -0.55 8.24 8.51 2vveA1 VAL 288 HA -0.01 0.22 0.93 -0.75 4.13 4.52 2vveA1 VAL 288 HB -0.12 0.08 -0.01 -0.04 2.12 2.03 2vveA1 VAL 288 HG13 -0.15 0.03 -0.40 -0.04 0.97 0.41 2vveA1 VAL 288 HG23 -0.80 -0.02 -0.26 -0.04 0.95 -0.17 2vveA1 GLU 289 H 0.02 0.64 0.14 -0.55 8.60 8.85 2vveA1 GLU 289 HA 0.05 0.05 0.80 -0.75 4.29 4.44 2vveA1 GLU 289 HB2 -0.07 -0.01 -0.03 -0.04 2.09 1.94 2vveA1 GLU 289 HB3 -0.16 0.09 -0.05 -0.04 1.99 1.82 2vveA1 GLU 289 HG2 -0.07 -0.05 0.01 -0.04 2.34 2.18 2vveA1 GLU 289 HG3 0.17 0.07 -0.20 -0.04 2.34 2.34 2vveA1 THR 290 H 0.08 0.44 0.12 -0.55 8.28 8.37 2vveA1 THR 290 HA 0.27 0.29 0.60 -0.75 4.39 4.80 2vveA1 THR 290 HB 0.18 -0.06 0.07 -0.04 4.32 4.47 2vveA1 THR 290 HG23 0.12 0.02 -0.13 -0.04 1.22 1.18 2vveA1 GLU 291 H 0.17 0.02 -0.12 -0.55 8.60 8.12 2vveA1 GLU 291 HA 0.19 0.18 0.71 -0.75 4.29 4.62 2vveA1 GLU 291 HB2 0.08 0.04 -0.17 -0.04 2.09 2.00 2vveA1 GLU 291 HB3 0.09 -0.08 0.01 -0.04 1.99 1.97 2vveA1 GLU 291 HG2 0.06 -0.07 -0.37 -0.04 2.34 1.92 2vveA1 GLU 291 HG3 0.07 -0.04 -0.39 -0.04 2.34 1.94 2vveA1 LEU 292 H 0.01 0.26 0.01 -0.55 8.37 8.10 2vveA1 LEU 292 HA -0.47 0.12 0.74 -0.75 4.35 3.99 2vveA1 LEU 292 HB2 -1.76 0.02 -0.15 -0.04 1.64 -0.29 2vveA1 LEU 292 HB3 -0.80 0.00 0.07 -0.04 1.64 0.87 2vveA1 LEU 292 HG -0.60 0.01 -0.28 -0.04 1.64 0.72 2vveA1 LEU 292 HD13 -1.29 0.03 -0.32 -0.04 0.93 -0.70 2vveA1 LEU 292 HD23 -1.43 0.02 -0.13 -0.04 0.89 -0.70 2vveA1 ASP 293 H 0.00 0.20 0.01 -0.55 8.40 8.07 2vveA1 ASP 293 HA 0.04 0.08 0.38 -0.75 4.63 4.38 2vveA1 ASP 293 HB2 0.10 0.20 0.16 -0.04 2.71 3.13 2vveA1 ASP 293 HB3 0.10 -0.05 0.15 -0.04 2.70 2.85 2vveA1 TYR 294 H 0.14 0.19 0.22 -0.55 8.29 8.29 2vveA1 TYR 294 HA -0.06 0.15 0.43 -0.75 4.56 4.32 2vveA1 TYR 294 HB2 -0.02 0.08 0.17 -0.04 3.06 3.25 2vveA1 TYR 294 HB3 -0.02 -0.05 0.17 -0.04 2.98 3.04 2vveA1 TYR 294 HD2 -0.02 -0.01 -0.03 -0.04 7.15 7.05 2vveA1 TYR 294 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 2vveA1 ASP 295 H 0.08 0.08 -0.17 -0.55 8.40 7.84 2vveA1 ASP 295 HA -0.15 0.11 0.39 -0.75 4.63 4.23 2vveA1 ASP 295 HB2 0.00 0.02 0.00 -0.04 2.71 2.70 2vveA1 ASP 295 HB3 -0.02 0.01 0.01 -0.04 2.70 2.65 2vveA1 ALA 296 H -0.02 0.13 -0.29 -0.55 8.40 7.66 2vveA1 ALA 296 HA -0.06 0.07 0.47 -0.75 4.34 4.07 2vveA1 ALA 296 HB3 0.10 0.05 0.03 -0.04 1.41 1.55 2vveA1 VAL 297 H -0.17 0.35 -0.20 -0.55 8.24 7.67 2vveA1 VAL 297 HA -0.15 0.16 0.48 -0.75 4.13 3.88 2vveA1 VAL 297 HB -0.25 0.07 0.15 -0.04 2.12 2.06 2vveA1 VAL 297 HG13 -0.13 0.02 -0.08 -0.04 0.97 0.73 2vveA1 VAL 297 HG23 -0.24 0.08 -0.10 -0.04 0.95 0.65 2vveA1 GLN 298 H -0.33 0.41 -0.06 -0.55 8.47 7.94 2vveA1 GLN 298 HA -0.18 0.09 0.39 -0.75 4.36 3.91 2vveA1 GLN 298 HB2 -0.27 -0.03 0.13 -0.04 2.15 1.94 2vveA1 GLN 298 HB3 -0.19 -0.00 0.03 -0.04 2.02 1.81 2vveA1 GLN 298 HG2 -1.08 0.27 0.09 -0.04 2.40 1.64 2vveA1 GLN 298 HG3 -0.75 -0.07 -0.00 -0.04 2.39 1.53 2vveA1 GLN 298 HE21 -0.15 0.01 -0.05 -0.04 6.97 6.74 2vveA1 GLN 298 HE22 -0.47 0.02 -0.00 -0.04 7.69 7.20 2vveA1 GLU 299 H -0.14 0.45 -0.05 -0.55 8.60 8.32 2vveA1 GLU 299 HA -0.06 0.07 0.40 -0.75 4.29 3.94 2vveA1 GLU 299 HB2 -0.08 0.06 0.16 -0.04 2.09 2.20 2vveA1 GLU 299 HB3 -0.05 0.01 -0.03 -0.04 1.99 1.88 2vveA1 GLU 299 HG2 -0.05 0.02 0.04 -0.04 2.34 2.31 2vveA1 GLU 299 HG3 -0.07 0.01 0.10 -0.04 2.34 2.34 2vveA1 VAL 300 H -0.12 0.28 -0.06 -0.55 8.24 7.79 2vveA1 VAL 300 HA -0.04 0.26 0.91 -0.75 4.13 4.51 2vveA1 VAL 300 HB -0.04 0.04 0.15 -0.04 2.12 2.22 2vveA1 VAL 300 HG13 -0.02 -0.03 -0.33 -0.04 0.97 0.55 2vveA1 VAL 300 HG23 -0.45 -0.04 -0.00 -0.04 0.95 0.42 2vveA1 GLN 301 H -0.08 0.20 -0.19 -0.55 8.47 7.85 2vveA1 GLN 301 HA -0.05 0.23 0.38 -0.75 4.36 4.16 2vveA1 GLN 301 HB2 0.01 0.12 -0.19 -0.04 2.15 2.05 2vveA1 GLN 301 HB3 -0.01 -0.07 0.16 -0.04 2.02 2.06 2vveA1 GLN 301 HG2 -0.01 -0.07 -0.04 -0.04 2.40 2.24 2vveA1 GLN 301 HG3 -0.03 0.06 0.01 -0.04 2.39 2.38 2vveA1 GLN 301 HE21 -0.04 0.12 -0.16 -0.04 6.97 6.86 2vveA1 GLN 301 HE22 -0.05 0.07 -0.06 -0.04 7.69 7.61 2vveA1 HIS 302 H -0.02 0.22 -0.25 -0.55 8.41 7.82 2vveA1 HIS 302 HA -0.09 0.11 0.50 -0.75 4.63 4.39 2vveA1 HIS 302 HB2 -0.19 -0.15 -0.29 -0.04 3.26 2.59 2vveA1 HIS 302 HB3 -0.38 -0.04 -0.16 -0.04 3.20 2.59 2vveA1 HIS 302 HD2 -0.04 0.18 -0.18 -0.04 6.97 6.88 2vveA1 HIS 302 HE1 -1.22 -0.04 -0.11 -0.04 7.75 6.34 2vveA1 ASP 303 H -0.15 0.27 0.19 -0.55 8.40 8.17 2vveA1 ASP 303 HA -0.43 0.06 0.59 -0.75 4.63 4.10 2vveA1 ASP 303 HB2 -0.07 0.13 -0.25 -0.04 2.71 2.48 2vveA1 ASP 303 HB3 -0.02 0.08 -0.04 -0.04 2.70 2.68 2vveA1 TRP 304 H -0.28 0.10 0.09 -0.55 7.97 7.33 2vveA1 TRP 304 HA -0.11 -0.00 0.37 -0.75 4.62 4.13 2vveA1 TRP 304 HB2 -0.16 0.03 0.07 -0.04 3.23 3.13 2vveA1 TRP 304 HB3 -0.48 0.03 0.01 -0.04 3.23 2.75 2vveA1 TRP 304 HD1 -0.08 0.04 0.03 -0.04 7.22 7.17 2vveA1 TRP 304 HE1 -0.06 0.02 -0.02 -0.04 10.20 10.10 2vveA1 TRP 304 HE3 -0.09 0.04 -0.48 -0.04 7.59 7.02 2vveA1 TRP 304 HZ2 -0.04 0.01 -0.03 -0.04 7.44 7.34 2vveA1 TRP 304 HZ3 0.05 0.10 -0.36 -0.04 7.13 6.89 2vveA1 TRP 304 HH2 0.01 0.18 -0.09 -0.04 7.19 7.24 2vveA1 TYR 305 H 0.18 0.58 0.28 -0.55 8.29 8.77 2vveA1 TYR 305 HA 0.14 0.10 0.41 -0.75 4.56 4.46 2vveA1 TYR 305 HB2 0.11 0.15 0.16 -0.04 3.06 3.44 2vveA1 TYR 305 HB3 0.08 0.09 0.20 -0.04 2.98 3.30 2vveA1 TYR 305 HD2 0.10 0.07 -0.05 -0.04 7.15 7.22 2vveA1 TYR 305 HE2 0.02 -0.05 -0.07 -0.04 6.85 6.72 2vveA1 ASP 306 H 0.15 0.34 -0.40 -0.55 8.40 7.94 2vveA1 ASP 306 HA 0.02 0.11 0.65 -0.75 4.63 4.65 2vveA1 ASP 306 HB2 0.01 0.06 0.13 -0.04 2.71 2.87 2vveA1 ASP 306 HB3 -0.20 0.06 0.08 -0.04 2.70 2.60 2vveA1 GLU 307 H -0.13 0.11 0.15 -0.55 8.60 8.18 2vveA1 GLU 307 HA -0.20 0.13 0.47 -0.75 4.29 3.94 2vveA1 GLU 307 HB2 -0.15 -0.06 0.16 -0.04 2.09 2.00 2vveA1 GLU 307 HB3 -0.15 0.03 0.01 -0.04 1.99 1.84 2vveA1 GLU 307 HG2 -0.07 0.13 -0.07 -0.04 2.34 2.29 2vveA1 GLU 307 HG3 -0.06 -0.03 0.06 -0.04 2.34 2.28 2vveA1 SER 308 H -0.43 0.73 0.26 -0.55 8.46 8.47 2vveA1 SER 308 HA -1.07 0.09 0.53 -0.75 4.49 3.28 2vveA1 SER 308 HB2 -0.77 -0.16 0.16 -0.04 3.95 3.14 2vveA1 SER 308 HB3 -1.35 0.02 0.00 -0.04 3.93 2.56 2vveA1 PHE 309 H -0.15 0.07 0.10 -0.55 8.34 7.82 2vveA1 PHE 309 HA -0.02 0.32 0.83 -0.75 4.62 5.00 2vveA1 PHE 309 HB2 -0.01 -0.09 0.01 -0.04 3.15 3.01 2vveA1 PHE 309 HB3 0.00 0.07 -0.03 -0.04 3.06 3.07 2vveA1 PHE 309 HD2 0.08 0.08 0.08 -0.04 7.28 7.48 2vveA1 PHE 309 HE2 0.05 0.04 -0.01 -0.04 7.38 7.41 2vveA1 PHE 309 HZ -0.22 0.01 -0.02 -0.04 7.32 7.04 2vveA1 THR 310 H -0.11 0.15 -0.27 -0.55 8.28 7.49 2vveA1 THR 310 HA -0.07 0.27 0.87 -0.75 4.39 4.70 2vveA1 THR 310 HB -0.08 0.00 -0.01 -0.04 4.32 4.19 2vveA1 THR 310 HG23 -0.34 -0.00 -0.28 -0.04 1.22 0.55 2vveA1 THR 311 H -0.23 0.64 0.27 -0.55 8.28 8.41 2vveA1 THR 311 HA -0.01 0.11 0.86 -0.75 4.39 4.60 2vveA1 THR 311 HB -0.05 -0.05 0.05 -0.04 4.32 4.23 2vveA1 THR 311 HG23 0.07 0.07 -0.45 -0.04 1.22 0.87 2vveA1 PHE 312 H 0.29 0.26 -0.03 -0.55 8.34 8.31 2vveA1 PHE 312 HA 0.07 0.12 0.72 -0.75 4.62 4.78 2vveA1 PHE 312 HB2 0.18 0.05 0.08 -0.04 3.15 3.42 2vveA1 PHE 312 HB3 0.28 0.01 -0.06 -0.04 3.06 3.25 2vveA1 PHE 312 HD2 0.04 0.02 -0.14 -0.04 7.28 7.17 2vveA1 PHE 312 HE2 -0.22 -0.02 -0.32 -0.04 7.38 6.78 2vveA1 PHE 312 HZ -0.17 0.07 0.02 -0.04 7.32 7.19 2vveA1 ILE 313 H 0.05 0.31 0.15 -0.55 8.25 8.22 2vveA1 ILE 313 HA 0.11 0.23 0.38 -0.75 4.18 4.14 2vveA1 ILE 313 HB 0.06 0.04 0.06 -0.04 1.89 2.00 2vveA1 ILE 313 HG12 -0.02 0.02 0.02 -0.04 1.49 1.47 2vveA1 ILE 313 HG13 -0.01 -0.05 -0.08 -0.04 1.21 1.04 2vveA1 ILE 313 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.81 2vveA1 ILE 313 HD13 0.02 0.03 -0.03 -0.04 0.88 0.86 2vveA1 GLU 314 H 0.21 0.33 0.01 -0.55 8.60 8.60 2vveA1 GLU 314 HA 0.11 0.27 0.88 -0.75 4.29 4.80 2vveA1 GLU 314 HB2 0.05 0.04 -0.18 -0.04 2.09 1.96 2vveA1 GLU 314 HB3 0.17 -0.14 0.05 -0.04 1.99 2.02 2vveA1 GLU 314 HG2 0.19 0.03 -0.21 -0.04 2.34 2.30 2vveA1 GLU 314 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 2vveA1 VAL 315 H 0.12 0.78 0.34 -0.55 8.24 8.93 2vveA1 VAL 315 HA 0.31 0.22 1.07 -0.75 4.13 4.98 2vveA1 VAL 315 HB -0.09 -0.10 0.17 -0.04 2.12 2.06 2vveA1 VAL 315 HG13 0.12 0.02 -0.06 -0.04 0.97 1.01 2vveA1 VAL 315 HG23 0.45 0.01 -0.12 -0.04 0.95 1.25 2vveA1 TYR 316 H -0.00 0.73 0.32 -0.55 8.29 8.79 2vveA1 TYR 316 HA -0.01 0.15 0.98 -0.75 4.56 4.93 2vveA1 TYR 316 HB2 -0.03 0.10 0.01 -0.04 3.06 3.09 2vveA1 TYR 316 HB3 -0.00 -0.03 -0.35 -0.04 2.98 2.56 2vveA1 TYR 316 HD2 0.07 -0.03 -0.44 -0.04 7.15 6.70 2vveA1 TYR 316 HE2 0.08 -0.03 -0.23 -0.04 6.85 6.63 2vveA1 SER 317 H 0.09 0.70 0.33 -0.55 8.46 9.04 2vveA1 SER 317 HA 0.05 0.04 0.58 -0.75 4.49 4.40 2vveA1 SER 317 HB2 0.27 0.10 0.12 -0.04 3.95 4.41 2vveA1 SER 317 HB3 0.10 0.03 0.11 -0.04 3.93 4.13 2vveA1 ASP 318 H 0.15 0.17 0.07 -0.55 8.40 8.24 2vveA1 ASP 318 HA 0.08 0.22 0.82 -0.75 4.63 5.00 2vveA1 ASP 318 HB2 0.08 0.04 0.15 -0.04 2.71 2.94 2vveA1 ASP 318 HB3 0.13 0.02 0.02 -0.04 2.70 2.82 2vveA1 ASP 319 H 0.10 0.07 -0.00 -0.55 8.40 8.02 2vveA1 ASP 319 HA 0.08 0.17 0.62 -0.75 4.63 4.75 2vveA1 ASP 319 HB2 0.13 0.02 0.25 -0.04 2.71 3.07 2vveA1 ASP 319 HB3 0.13 0.03 0.18 -0.04 2.70 3.00 2vveA1 PRO 320 HA 0.02 0.10 0.32 -0.51 4.44 4.37 2vveA1 PRO 320 HB2 0.05 0.04 -0.00 -0.04 2.28 2.33 2vveA1 PRO 320 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 2vveA1 PRO 320 HG2 0.04 0.04 0.10 -0.04 2.03 2.18 2vveA1 PRO 320 HG3 0.04 0.09 0.12 -0.04 2.03 2.24 2vveA1 PRO 320 HD2 0.06 0.06 0.24 -0.04 3.68 4.00 2vveA1 PRO 320 HD3 0.05 0.26 0.36 -0.04 3.65 4.28 2vveA1 LEU 321 H 0.07 0.05 -0.37 -0.55 8.37 7.58 2vveA1 LEU 321 HA 0.10 0.12 0.53 -0.75 4.35 4.35 2vveA1 LEU 321 HB2 0.09 -0.05 -0.03 -0.04 1.64 1.60 2vveA1 LEU 321 HB3 0.07 0.07 0.01 -0.04 1.64 1.74 2vveA1 LEU 321 HG 0.08 -0.11 -0.00 -0.04 1.64 1.57 2vveA1 LEU 321 HD13 0.11 -0.00 -0.01 -0.04 0.93 0.99 2vveA1 LEU 321 HD23 0.08 0.02 -0.02 -0.04 0.89 0.93 2vveA1 LEU 322 H 0.03 0.49 -0.19 -0.55 8.37 8.14 2vveA1 LEU 322 HA -0.06 0.25 0.86 -0.75 4.35 4.66 2vveA1 LEU 322 HB2 0.04 -0.08 0.06 -0.04 1.64 1.62 2vveA1 LEU 322 HB3 -0.00 -0.00 -0.04 -0.04 1.64 1.55 2vveA1 LEU 322 HG -0.05 -0.01 -0.07 -0.04 1.64 1.47 2vveA1 LEU 322 HD13 -0.13 0.02 -0.04 -0.04 0.93 0.73 2vveA1 LEU 322 HD23 -0.47 0.03 -0.32 -0.04 0.89 0.09 2vveA1 THR 323 H -0.01 0.23 -0.03 -0.55 8.28 7.92 2vveA1 THR 323 HA -0.08 0.04 0.35 -0.75 4.39 3.95 2vveA1 THR 323 HB -0.04 0.18 0.04 -0.04 4.32 4.46 2vveA1 THR 323 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 2vveA1 VAL 324 H -0.06 0.09 -0.38 -0.55 8.24 7.34 2vveA1 VAL 324 HA -0.14 0.10 0.46 -0.75 4.13 3.79 2vveA1 VAL 324 HB -0.15 0.07 0.03 -0.04 2.12 2.02 2vveA1 VAL 324 HG13 -0.14 -0.03 -0.24 -0.04 0.97 0.51 2vveA1 VAL 324 HG23 -0.61 -0.08 -0.04 -0.04 0.95 0.17 2vveA1 LYS 325 H -0.16 0.78 0.34 -0.55 8.42 8.82 2vveA1 LYS 325 HA -0.11 0.14 0.47 -0.75 4.32 4.07 2vveA1 LYS 325 HB2 -0.12 -0.05 -0.03 -0.04 1.87 1.63 2vveA1 LYS 325 HB3 -0.10 -0.07 0.05 -0.04 1.79 1.63 2vveA1 LYS 325 HG2 -0.12 0.13 -0.03 -0.04 1.46 1.40 2vveA1 LYS 325 HG3 -0.16 -0.14 -0.17 -0.04 1.46 0.94 2vveA1 LYS 325 HD2 -0.13 -0.14 -0.06 -0.04 1.69 1.31 2vveA1 LYS 325 HD3 -0.12 0.12 -0.23 -0.04 1.68 1.41 2vveA1 LYS 325 HE2 -0.11 -0.01 -0.05 -0.04 2.99 2.78 2vveA1 LYS 325 HE3 -0.14 -0.21 -0.09 -0.04 2.99 2.51 2vveA1 GLY 326 H -0.28 0.19 -0.07 -0.55 8.43 7.72 2vveA1 GLY 326 HA2 -0.07 0.06 0.22 -0.51 4.01 3.71 2vveA1 GLY 326 HA3 -0.07 0.10 0.53 -0.51 4.01 4.05 2vveA1 TYR 327 H 0.13 0.19 0.14 -0.55 8.29 8.20 2vveA1 TYR 327 HA -0.05 0.34 1.05 -0.75 4.56 5.15 2vveA1 TYR 327 HB2 -0.03 -0.07 0.10 -0.04 3.06 3.02 2vveA1 TYR 327 HB3 -0.03 0.03 -0.08 -0.04 2.98 2.86 2vveA1 TYR 327 HD2 -0.01 -0.03 -0.21 -0.04 7.15 6.86 2vveA1 TYR 327 HE2 -0.01 0.06 -0.09 -0.04 6.85 6.77 2vveA1 ALA 328 H -0.06 0.53 0.26 -0.55 8.40 8.58 2vveA1 ALA 328 HA -0.06 0.17 0.84 -0.75 4.34 4.54 2vveA1 ALA 328 HB3 -0.14 -0.01 0.02 -0.04 1.41 1.25 2vveA1 GLN 329 H -0.10 0.71 0.42 -0.55 8.47 8.96 2vveA1 GLN 329 HA -0.13 0.13 0.78 -0.75 4.36 4.38 2vveA1 GLN 329 HB2 -0.11 -0.07 0.23 -0.04 2.15 2.16 2vveA1 GLN 329 HB3 -0.11 -0.01 0.03 -0.04 2.02 1.90 2vveA1 GLN 329 HG2 -0.04 0.11 0.09 -0.04 2.40 2.52 2vveA1 GLN 329 HG3 -0.05 -0.04 0.02 -0.04 2.39 2.28 2vveA1 GLN 329 HE21 -0.02 -0.06 -0.06 -0.04 6.97 6.78 2vveA1 GLN 329 HE22 0.00 0.08 -0.03 -0.04 7.69 7.71 2vveA1 ILE 330 H -0.34 0.61 0.40 -0.55 8.25 8.37 2vveA1 ILE 330 HA -0.32 0.30 1.13 -0.75 4.18 4.53 2vveA1 ILE 330 HB -1.53 -0.06 0.03 -0.04 1.89 0.29 2vveA1 ILE 330 HG12 -0.44 0.06 -0.29 -0.04 1.49 0.79 2vveA1 ILE 330 HG13 -0.47 0.02 -0.19 -0.04 1.21 0.52 2vveA1 ILE 330 HG23 -0.32 -0.02 -0.23 -0.04 0.93 0.33 2vveA1 ILE 330 HD13 -0.23 0.04 -0.32 -0.04 0.88 0.33 2vveA1 LEU 331 H -0.21 0.69 0.34 -0.55 8.37 8.64 2vveA1 LEU 331 HA -0.10 0.16 0.86 -0.75 4.35 4.52 2vveA1 LEU 331 HB2 -0.09 0.00 0.08 -0.04 1.64 1.59 2vveA1 LEU 331 HB3 -0.10 -0.02 0.22 -0.04 1.64 1.70 2vveA1 LEU 331 HG -0.03 0.02 -0.07 -0.04 1.64 1.52 2vveA1 LEU 331 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.81 2vveA1 LEU 331 HD23 -0.04 -0.01 -0.23 -0.04 0.89 0.57 2vveA1 MET 332 H 0.02 0.77 0.32 -0.55 8.47 9.03 2vveA1 MET 332 HA 0.00 0.27 1.14 -0.75 4.52 5.17 2vveA1 MET 332 HB2 0.17 -0.01 -0.02 -0.04 2.15 2.25 2vveA1 MET 332 HB3 0.19 -0.03 0.11 -0.04 2.03 2.26 2vveA1 MET 332 HG2 0.07 -0.05 -0.30 -0.04 2.63 2.32 2vveA1 MET 332 HG3 0.07 0.11 0.07 -0.04 2.56 2.77 2vveA1 MET 332 HE3 0.27 0.01 -0.08 -0.04 2.10 2.26 2vveA1 GLU 333 H 0.02 0.78 0.41 -0.55 8.60 9.26 2vveA1 GLU 333 HA 0.02 0.34 1.12 -0.75 4.29 5.01 2vveA1 GLU 333 HB2 0.01 -0.05 0.11 -0.04 2.09 2.11 2vveA1 GLU 333 HB3 0.01 0.02 0.03 -0.04 1.99 2.00 2vveA1 GLU 333 HG2 -0.00 0.00 -0.18 -0.04 2.34 2.13 2vveA1 GLU 333 HG3 -0.01 -0.02 -0.26 -0.04 2.34 2.01 2vveA1 ARG 334 H 0.02 0.48 0.31 -0.55 8.46 8.72 2vveA1 ARG 334 HA 0.02 0.25 0.98 -0.75 4.34 4.84 2vveA1 ARG 334 HB2 0.02 -0.07 -0.06 -0.04 1.90 1.75 2vveA1 ARG 334 HB3 0.01 0.08 -0.08 -0.04 1.80 1.77 2vveA1 ARG 334 HG2 0.04 0.01 -0.39 -0.04 1.67 1.29 2vveA1 ARG 334 HG3 0.04 -0.06 -0.56 -0.04 1.67 1.05 2vveA1 ARG 334 HD2 0.02 -0.02 -0.16 -0.04 3.22 3.02 2vveA1 ARG 334 HD3 0.04 0.02 -0.16 -0.04 3.22 3.08 2vveA1 THR 335 H 0.00 0.62 0.22 -0.55 8.28 8.57 2vveA1 THR 335 HA -0.00 0.17 0.54 -0.75 4.39 4.34 2vveA1 THR 335 HB -0.02 -0.02 0.14 -0.04 4.32 4.39 2vveA1 THR 335 HG23 -0.01 0.02 0.07 -0.04 1.22 1.25