============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 1 1.000 19.097 39.832 -13.962 -99.200 -91.000 TYR 19 0.840 -2.171 21.153 -16.942 -99.200 -91.000 TYR 24 0.840 12.441 32.752 -21.236 -99.200 -91.000 PHE 25 1.000 4.282 27.693 -17.280 -99.200 -91.000 TYR 33 0.840 5.028 16.393 -11.028 -99.200 -91.000 TYR 39 0.840 6.822 3.499 -9.914 -99.200 -91.000 TRP 57 1.040 8.818 25.165 -10.998 -99.200 -91.000 TRP6 57 1.020 6.803 25.024 -12.220 -99.200 -91.000 PHE 63 1.000 6.835 13.682 -4.834 -99.200 -91.000 PHE 88 1.000 5.370 -1.909 -14.093 -99.200 -91.000 PHE 94 1.000 -2.637 -19.093 -15.146 -99.200 -91.000 TYR 100 0.840 -9.234 -31.843 -12.659 -99.200 -91.000 PHE 103 1.000 -8.354 -26.924 -23.381 -99.200 -91.000 PHE 109 1.000 -0.766 -11.447 -20.370 -99.200 -91.000 TRP 119 1.040 -1.249 -10.515 -11.274 -99.200 -91.000 TRP6 119 1.020 0.159 -12.155 -12.216 -99.200 -91.000 HIS 129 0.900 -11.536 -32.174 -24.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nwvA12 PHE 61 HA 0.04 -0.03 0.12 -0.75 4.62 4.00 1nwvA12 PHE 61 HB2 0.02 0.00 -0.03 -0.04 3.15 3.10 1nwvA12 PHE 61 HB3 0.02 -0.02 0.09 -0.04 3.06 3.11 1nwvA12 PHE 61 HD2 0.02 0.00 0.02 -0.04 7.28 7.28 1nwvA12 PHE 61 HE2 0.01 -0.00 0.01 -0.04 7.38 7.36 1nwvA12 PHE 61 HZ 0.01 -0.00 0.01 -0.04 7.32 7.29 1nwvA12 ARG 62 H 0.15 0.38 0.02 -0.55 8.46 8.46 1nwvA12 ARG 62 HA 0.11 -0.02 0.69 -0.75 4.34 4.37 1nwvA12 ARG 62 HB2 0.10 0.10 -0.15 -0.04 1.90 1.91 1nwvA12 ARG 62 HB3 0.11 0.03 0.05 -0.04 1.80 1.94 1nwvA12 ARG 62 HG2 0.08 0.02 -0.23 -0.04 1.67 1.50 1nwvA12 ARG 62 HG3 0.06 -0.11 0.06 -0.04 1.67 1.63 1nwvA12 ARG 62 HD2 0.01 -0.07 0.02 -0.04 3.22 3.14 1nwvA12 ARG 62 HD3 0.03 0.06 0.02 -0.04 3.22 3.29 1nwvA12 SER 63 H 0.11 -0.04 0.14 -0.55 8.46 8.12 1nwvA12 SER 63 HA 0.30 0.18 0.78 -0.75 4.49 4.99 1nwvA12 SER 63 HB2 0.18 0.01 -0.15 -0.04 3.95 3.95 1nwvA12 SER 63 HB3 0.01 -0.06 -0.11 -0.04 3.93 3.74 1nwvA12 CYS 64 H 0.11 -0.24 0.12 -0.55 8.50 7.95 1nwvA12 CYS 64 HA 0.18 -0.16 0.43 -0.75 4.58 4.27 1nwvA12 CYS 64 HB2 0.12 0.25 -0.07 -0.04 2.97 3.22 1nwvA12 CYS 64 HB3 0.39 0.10 0.19 -0.04 2.97 3.61 1nwvA12 GLU 65 H 0.35 0.03 0.08 -0.55 8.60 8.51 1nwvA12 GLU 65 HA 0.08 0.17 0.31 -0.75 4.29 4.09 1nwvA12 GLU 65 HB2 0.05 -0.04 0.12 -0.04 2.09 2.18 1nwvA12 GLU 65 HB3 0.09 -0.04 0.05 -0.04 1.99 2.04 1nwvA12 GLU 65 HG2 0.25 -0.05 0.11 -0.04 2.34 2.61 1nwvA12 GLU 65 HG3 0.11 0.24 -0.23 -0.04 2.34 2.42 1nwvA12 VAL 66 H -0.01 0.06 0.09 -0.55 8.24 7.83 1nwvA12 VAL 66 HA -0.11 0.06 0.45 -0.75 4.13 3.77 1nwvA12 VAL 66 HB -0.06 -0.02 0.14 -0.04 2.12 2.14 1nwvA12 VAL 66 HG13 -0.05 -0.01 0.05 -0.04 0.97 0.91 1nwvA12 VAL 66 HG23 -0.11 0.04 -0.06 -0.04 0.95 0.78 1nwvA12 PRO 67 HA -1.85 -0.02 0.24 -0.51 4.44 2.30 1nwvA12 PRO 67 HB2 -0.43 0.04 -0.03 -0.04 2.28 1.82 1nwvA12 PRO 67 HB3 -1.09 -0.03 0.04 -0.04 2.02 0.90 1nwvA12 PRO 67 HG2 -0.36 -0.05 0.04 -0.04 2.03 1.61 1nwvA12 PRO 67 HG3 -0.87 0.10 0.03 -0.04 2.03 1.25 1nwvA12 PRO 67 HD2 -0.23 0.03 0.16 -0.04 3.68 3.59 1nwvA12 PRO 67 HD3 -0.22 0.19 0.17 -0.04 3.65 3.75 1nwvA12 THR 68 H -0.45 0.00 0.05 -0.55 8.28 7.34 1nwvA12 THR 68 HA -0.09 0.08 0.25 -0.75 4.39 3.88 1nwvA12 THR 68 HB 0.01 -0.08 -0.06 -0.04 4.32 4.15 1nwvA12 THR 68 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.11 1nwvA12 ARG 69 H -0.09 0.13 0.14 -0.55 8.46 8.09 1nwvA12 ARG 69 HA -0.14 0.19 0.88 -0.75 4.34 4.50 1nwvA12 ARG 69 HB2 -0.11 0.03 -0.03 -0.04 1.90 1.75 1nwvA12 ARG 69 HB3 -0.09 0.08 0.00 -0.04 1.80 1.75 1nwvA12 ARG 69 HG2 -0.06 -0.04 0.15 -0.04 1.67 1.68 1nwvA12 ARG 69 HG3 -0.08 -0.03 0.05 -0.04 1.67 1.57 1nwvA12 ARG 69 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.16 1nwvA12 ARG 69 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 1nwvA12 LEU 70 H -0.30 0.28 0.10 -0.55 8.37 7.90 1nwvA12 LEU 70 HA -0.63 0.21 0.88 -0.75 4.35 4.05 1nwvA12 LEU 70 HB2 -0.73 -0.03 -0.05 -0.04 1.64 0.79 1nwvA12 LEU 70 HB3 -1.93 -0.06 -0.08 -0.04 1.64 -0.47 1nwvA12 LEU 70 HG -0.88 0.11 -0.29 -0.04 1.64 0.53 1nwvA12 LEU 70 HD13 -1.57 -0.03 -0.18 -0.04 0.93 -0.89 1nwvA12 LEU 70 HD23 -1.03 0.04 -0.42 -0.04 0.89 -0.56 1nwvA12 ASN 71 H -0.19 0.18 0.09 -0.55 8.53 8.07 1nwvA12 ASN 71 HA -0.08 0.10 0.15 -0.75 4.76 4.17 1nwvA12 ASN 71 HB2 0.02 0.04 0.12 -0.04 2.88 3.01 1nwvA12 ASN 71 HB3 0.05 -0.04 0.07 -0.04 2.79 2.83 1nwvA12 ASN 71 HD21 -0.00 0.00 0.02 -0.04 7.03 7.01 1nwvA12 ASN 71 HD22 0.01 0.00 0.00 -0.04 7.74 7.72 1nwvA12 SER 72 H -0.08 -0.01 -0.26 -0.55 8.46 7.57 1nwvA12 SER 72 HA -0.26 0.30 0.87 -0.75 4.49 4.64 1nwvA12 SER 72 HB2 -0.02 -0.06 -0.03 -0.04 3.95 3.80 1nwvA12 SER 72 HB3 -0.65 0.00 0.10 -0.04 3.93 3.35 1nwvA12 ALA 73 H -0.24 0.40 -0.30 -0.55 8.40 7.71 1nwvA12 ALA 73 HA -0.13 0.22 0.85 -0.75 4.34 4.53 1nwvA12 ALA 73 HB3 -0.23 -0.04 -0.20 -0.04 1.41 0.89 1nwvA12 SER 74 H 0.07 0.62 0.19 -0.55 8.46 8.79 1nwvA12 SER 74 HA 0.09 0.04 0.70 -0.75 4.49 4.57 1nwvA12 SER 74 HB2 -0.03 0.04 -0.04 -0.04 3.95 3.87 1nwvA12 SER 74 HB3 -0.03 0.03 0.01 -0.04 3.93 3.90 1nwvA12 LEU 75 H -0.02 0.15 0.15 -0.55 8.37 8.10 1nwvA12 LEU 75 HA -0.40 0.00 0.46 -0.75 4.35 3.65 1nwvA12 LEU 75 HB2 -0.19 0.02 0.17 -0.04 1.64 1.60 1nwvA12 LEU 75 HB3 -0.24 -0.02 0.16 -0.04 1.64 1.50 1nwvA12 LEU 75 HG -0.85 -0.02 0.03 -0.04 1.64 0.76 1nwvA12 LEU 75 HD13 -0.29 0.01 0.01 -0.04 0.93 0.62 1nwvA12 LEU 75 HD23 -0.95 -0.01 -0.10 -0.04 0.89 -0.22 1nwvA12 LYS 76 H -0.12 0.44 0.28 -0.55 8.42 8.47 1nwvA12 LYS 76 HA -0.05 0.22 0.51 -0.75 4.32 4.24 1nwvA12 LYS 76 HB2 -0.03 0.02 0.07 -0.04 1.87 1.89 1nwvA12 LYS 76 HB3 0.00 -0.00 -0.25 -0.04 1.79 1.49 1nwvA12 LYS 76 HG2 -0.00 0.06 -0.21 -0.04 1.46 1.26 1nwvA12 LYS 76 HG3 -0.07 -0.02 -0.28 -0.04 1.46 1.05 1nwvA12 LYS 76 HD2 0.05 0.15 -0.20 -0.04 1.69 1.65 1nwvA12 LYS 76 HD3 0.08 -0.05 -0.11 -0.04 1.68 1.56 1nwvA12 LYS 76 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1nwvA12 LYS 76 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1nwvA12 GLN 77 H -0.12 0.12 -0.12 -0.55 8.47 7.80 1nwvA12 GLN 77 HA -0.19 0.30 0.88 -0.75 4.36 4.59 1nwvA12 GLN 77 HB2 -0.49 0.15 -0.22 -0.04 2.15 1.55 1nwvA12 GLN 77 HB3 -0.50 -0.09 0.03 -0.04 2.02 1.43 1nwvA12 GLN 77 HG2 -2.04 0.06 -0.11 -0.04 2.40 0.26 1nwvA12 GLN 77 HG3 -0.41 -0.16 -0.29 -0.04 2.39 1.49 1nwvA12 GLN 77 HE21 -0.20 0.01 -0.14 -0.04 6.97 6.59 1nwvA12 GLN 77 HE22 -0.16 0.01 -0.02 -0.04 7.69 7.49 1nwvA12 PRO 78 HA -0.03 0.03 0.59 -0.51 4.44 4.52 1nwvA12 PRO 78 HB2 -0.02 0.06 0.18 -0.04 2.28 2.46 1nwvA12 PRO 78 HB3 -0.04 0.04 0.15 -0.04 2.02 2.12 1nwvA12 PRO 78 HG2 -0.10 0.06 0.01 -0.04 2.03 1.96 1nwvA12 PRO 78 HG3 -0.06 0.07 0.07 -0.04 2.03 2.06 1nwvA12 PRO 78 HD2 -0.17 0.15 0.23 -0.04 3.68 3.85 1nwvA12 PRO 78 HD3 -0.09 0.17 0.08 -0.04 3.65 3.77 1nwvA12 TYR 79 H -0.10 0.04 -1.02 -0.55 8.29 6.66 1nwvA12 TYR 79 HA 0.10 0.15 0.58 -0.75 4.56 4.64 1nwvA12 TYR 79 HB2 -0.01 -0.05 0.07 -0.04 3.06 3.03 1nwvA12 TYR 79 HB3 0.07 0.07 -0.04 -0.04 2.98 3.05 1nwvA12 TYR 79 HD2 0.02 -0.07 0.07 -0.04 7.15 7.12 1nwvA12 TYR 79 HE2 0.02 0.01 -0.01 -0.04 6.85 6.82 1nwvA12 ILE 80 H 0.09 0.20 -0.10 -0.55 8.25 7.89 1nwvA12 ILE 80 HA 0.16 0.06 0.23 -0.75 4.18 3.88 1nwvA12 ILE 80 HB -0.00 -0.02 0.17 -0.04 1.89 1.99 1nwvA12 ILE 80 HG12 -0.10 0.03 0.03 -0.04 1.49 1.41 1nwvA12 ILE 80 HG13 -0.08 0.02 0.10 -0.04 1.21 1.20 1nwvA12 ILE 80 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 1nwvA12 ILE 80 HD13 -0.10 0.00 0.03 -0.04 0.88 0.77 1nwvA12 THR 81 H 0.03 0.02 -0.17 -0.55 8.28 7.61 1nwvA12 THR 81 HA -0.04 -0.04 0.24 -0.75 4.39 3.80 1nwvA12 THR 81 HB -0.13 -0.06 0.12 -0.04 4.32 4.21 1nwvA12 THR 81 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.14 1nwvA12 GLN 82 H -0.03 0.03 -0.21 -0.55 8.47 7.72 1nwvA12 GLN 82 HA 0.05 0.24 0.19 -0.75 4.36 4.09 1nwvA12 GLN 82 HB2 -0.01 0.05 -0.00 -0.04 2.15 2.15 1nwvA12 GLN 82 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.90 1nwvA12 GLN 82 HG2 -0.04 -0.11 0.05 -0.04 2.40 2.27 1nwvA12 GLN 82 HG3 -0.04 0.03 0.14 -0.04 2.39 2.48 1nwvA12 GLN 82 HE21 -0.06 0.01 0.03 -0.04 6.97 6.90 1nwvA12 GLN 82 HE22 -0.05 0.00 0.03 -0.04 7.69 7.64 1nwvA12 ASN 83 H -0.10 0.45 0.11 -0.55 8.53 8.44 1nwvA12 ASN 83 HA -0.15 0.16 0.85 -0.75 4.76 4.87 1nwvA12 ASN 83 HB2 -0.03 -0.05 0.11 -0.04 2.88 2.87 1nwvA12 ASN 83 HB3 -0.02 0.00 0.02 -0.04 2.79 2.75 1nwvA12 ASN 83 HD21 -0.02 0.03 -0.07 -0.04 7.03 6.93 1nwvA12 ASN 83 HD22 -0.03 -0.04 -0.12 -0.04 7.74 7.52 1nwvA12 TYR 84 H 0.02 0.14 0.11 -0.55 8.29 8.00 1nwvA12 TYR 84 HA 0.06 0.39 0.85 -0.75 4.56 5.10 1nwvA12 TYR 84 HB2 -0.02 -0.06 0.18 -0.04 3.06 3.12 1nwvA12 TYR 84 HB3 0.02 0.00 0.03 -0.04 2.98 3.00 1nwvA12 TYR 84 HD2 0.01 -0.02 0.02 -0.04 7.15 7.12 1nwvA12 TYR 84 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.74 1nwvA12 PHE 85 H 0.25 0.53 0.01 -0.55 8.34 8.58 1nwvA12 PHE 85 HA 0.10 0.23 0.92 -0.75 4.62 5.11 1nwvA12 PHE 85 HB2 0.24 0.04 0.04 -0.04 3.15 3.44 1nwvA12 PHE 85 HB3 0.09 -0.14 -0.13 -0.04 3.06 2.83 1nwvA12 PHE 85 HD2 0.20 0.00 -0.02 -0.04 7.28 7.42 1nwvA12 PHE 85 HE2 0.12 0.10 0.05 -0.04 7.38 7.61 1nwvA12 PHE 85 HZ 0.11 -0.01 0.00 -0.04 7.32 7.37 1nwvA12 PRO 86 HA 0.09 -0.04 0.36 -0.51 4.44 4.33 1nwvA12 PRO 86 HB2 0.05 0.08 -0.01 -0.04 2.28 2.35 1nwvA12 PRO 86 HB3 0.07 -0.01 0.06 -0.04 2.02 2.09 1nwvA12 PRO 86 HG2 0.15 0.05 0.08 -0.04 2.03 2.27 1nwvA12 PRO 86 HG3 0.09 0.01 0.07 -0.04 2.03 2.15 1nwvA12 PRO 86 HD2 0.34 0.12 0.24 -0.04 3.68 4.34 1nwvA12 PRO 86 HD3 0.15 0.18 -0.00 -0.04 3.65 3.94 1nwvA12 VAL 87 H 0.00 0.01 0.07 -0.55 8.24 7.78 1nwvA12 VAL 87 HA -0.21 -0.10 -0.03 -0.75 4.13 3.04 1nwvA12 VAL 87 HB -0.06 -0.06 0.03 -0.04 2.12 1.99 1nwvA12 VAL 87 HG13 -0.07 0.02 -0.02 -0.04 0.97 0.87 1nwvA12 VAL 87 HG23 -0.20 -0.01 -0.67 -0.04 0.95 0.03 1nwvA12 GLY 88 H -0.41 -0.15 0.11 -0.55 8.43 7.43 1nwvA12 GLY 88 HA2 -0.23 -0.00 0.50 -0.51 4.01 3.77 1nwvA12 GLY 88 HA3 -0.15 0.18 0.98 -0.51 4.01 4.51 1nwvA12 THR 89 H -0.49 -0.10 0.27 -0.55 8.28 7.41 1nwvA12 THR 89 HA -0.33 0.19 0.72 -0.75 4.39 4.21 1nwvA12 THR 89 HB -0.91 -0.14 0.02 -0.04 4.32 3.25 1nwvA12 THR 89 HG23 -0.48 0.03 -0.28 -0.04 1.22 0.46 1nwvA12 VAL 90 H -0.18 0.23 0.06 -0.55 8.24 7.80 1nwvA12 VAL 90 HA -0.00 0.15 0.57 -0.75 4.13 4.09 1nwvA12 VAL 90 HB -0.10 0.01 0.11 -0.04 2.12 2.09 1nwvA12 VAL 90 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.66 1nwvA12 VAL 90 HG23 -0.05 -0.01 -0.13 -0.04 0.95 0.73 1nwvA12 VAL 91 H 0.13 0.60 0.14 -0.55 8.24 8.55 1nwvA12 VAL 91 HA -0.13 0.17 0.86 -0.75 4.13 4.28 1nwvA12 VAL 91 HB 0.13 0.09 -0.11 -0.04 2.12 2.18 1nwvA12 VAL 91 HG13 -0.10 0.03 -0.11 -0.04 0.97 0.75 1nwvA12 VAL 91 HG23 0.04 0.00 0.01 -0.04 0.95 0.96 1nwvA12 GLU 92 H 0.18 0.10 0.19 -0.55 8.60 8.52 1nwvA12 GLU 92 HA 0.10 0.48 1.01 -0.75 4.29 5.12 1nwvA12 GLU 92 HB2 0.28 -0.07 0.08 -0.04 2.09 2.33 1nwvA12 GLU 92 HB3 0.13 0.05 0.07 -0.04 1.99 2.20 1nwvA12 GLU 92 HG2 0.07 0.15 -0.13 -0.04 2.34 2.40 1nwvA12 GLU 92 HG3 0.05 -0.03 -0.18 -0.04 2.34 2.14 1nwvA12 TYR 93 H 0.17 0.24 0.23 -0.55 8.29 8.39 1nwvA12 TYR 93 HA 0.01 0.06 0.77 -0.75 4.56 4.65 1nwvA12 TYR 93 HB2 0.06 0.00 0.03 -0.04 3.06 3.11 1nwvA12 TYR 93 HB3 0.02 0.01 -0.16 -0.04 2.98 2.81 1nwvA12 TYR 93 HD2 -0.02 -0.03 -0.30 -0.04 7.15 6.76 1nwvA12 TYR 93 HE2 -0.10 0.00 -0.15 -0.04 6.85 6.56 1nwvA12 GLU 94 H 0.19 0.36 -0.00 -0.55 8.60 8.60 1nwvA12 GLU 94 HA 0.07 0.11 0.96 -0.75 4.29 4.67 1nwvA12 GLU 94 HB2 0.01 -0.10 -0.08 -0.04 2.09 1.89 1nwvA12 GLU 94 HB3 0.01 0.33 0.02 -0.04 1.99 2.32 1nwvA12 GLU 94 HG2 0.00 0.11 -0.35 -0.04 2.34 2.06 1nwvA12 GLU 94 HG3 0.02 -0.04 0.06 -0.04 2.34 2.33 1nwvA12 CYS 95 H 0.05 0.14 0.15 -0.55 8.50 8.28 1nwvA12 CYS 95 HA -0.04 0.07 0.86 -0.75 4.58 4.70 1nwvA12 CYS 95 HB2 0.05 0.05 0.11 -0.04 2.97 3.14 1nwvA12 CYS 95 HB3 0.07 0.06 0.03 -0.04 2.97 3.09 1nwvA12 ARG 96 H -0.19 0.15 0.12 -0.55 8.46 8.00 1nwvA12 ARG 96 HA -0.04 0.15 0.62 -0.75 4.34 4.31 1nwvA12 ARG 96 HB2 -0.23 -0.01 0.03 -0.04 1.90 1.64 1nwvA12 ARG 96 HB3 -0.04 0.04 0.11 -0.04 1.80 1.87 1nwvA12 ARG 96 HG2 -0.15 -0.03 -0.08 -0.04 1.67 1.37 1nwvA12 ARG 96 HG3 -0.12 0.00 -0.04 -0.04 1.67 1.47 1nwvA12 ARG 96 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1nwvA12 ARG 96 HD3 -0.04 0.05 -0.07 -0.04 3.22 3.11 1nwvA12 PRO 97 HA -0.14 0.03 0.37 -0.51 4.44 4.19 1nwvA12 PRO 97 HB2 -0.57 0.02 -0.03 -0.04 2.28 1.66 1nwvA12 PRO 97 HB3 -0.04 -0.08 0.15 -0.04 2.02 2.01 1nwvA12 PRO 97 HG2 -0.05 0.06 0.10 -0.04 2.03 2.10 1nwvA12 PRO 97 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 1nwvA12 PRO 97 HD2 -0.03 0.10 0.24 -0.04 3.68 3.95 1nwvA12 PRO 97 HD3 -0.02 0.18 0.17 -0.04 3.65 3.94 1nwvA12 GLY 98 H -0.27 0.13 0.04 -0.55 8.43 7.78 1nwvA12 GLY 98 HA2 -0.34 0.03 0.35 -0.51 4.01 3.53 1nwvA12 GLY 98 HA3 -0.87 0.22 0.80 -0.51 4.01 3.65 1nwvA12 TYR 99 H 0.04 0.50 -0.26 -0.55 8.29 8.02 1nwvA12 TYR 99 HA -0.05 0.06 0.75 -0.75 4.56 4.57 1nwvA12 TYR 99 HB2 -0.06 0.06 0.04 -0.04 3.06 3.07 1nwvA12 TYR 99 HB3 -0.02 -0.12 -0.12 -0.04 2.98 2.68 1nwvA12 TYR 99 HD2 -0.11 0.07 -0.31 -0.04 7.15 6.77 1nwvA12 TYR 99 HE2 -0.10 0.05 -0.04 -0.04 6.85 6.72 1nwvA12 ARG 100 H 0.04 0.54 0.04 -0.55 8.46 8.53 1nwvA12 ARG 100 HA 0.05 0.13 1.01 -0.75 4.34 4.77 1nwvA12 ARG 100 HB2 0.02 0.14 0.16 -0.04 1.90 2.17 1nwvA12 ARG 100 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 1nwvA12 ARG 100 HG2 -0.00 -0.15 -0.40 -0.04 1.67 1.08 1nwvA12 ARG 100 HG3 0.01 0.01 -0.01 -0.04 1.67 1.63 1nwvA12 ARG 100 HD2 0.01 -0.11 -0.03 -0.04 3.22 3.05 1nwvA12 ARG 100 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 1nwvA12 ARG 101 H 0.04 0.07 0.19 -0.55 8.46 8.21 1nwvA12 ARG 101 HA 0.05 0.02 0.36 -0.75 4.34 4.01 1nwvA12 ARG 101 HB2 0.03 -0.01 0.11 -0.04 1.90 1.99 1nwvA12 ARG 101 HB3 0.03 -0.12 0.20 -0.04 1.80 1.87 1nwvA12 ARG 101 HG2 0.07 0.13 0.17 -0.04 1.67 2.00 1nwvA12 ARG 101 HG3 0.05 -0.06 0.18 -0.04 1.67 1.80 1nwvA12 ARG 101 HD2 0.05 -0.05 0.08 -0.04 3.22 3.26 1nwvA12 ARG 101 HD3 0.08 -0.02 0.09 -0.04 3.22 3.32 1nwvA12 GLU 102 H -0.01 0.08 -0.17 -0.55 8.60 7.96 1nwvA12 GLU 102 HA -0.02 0.16 0.46 -0.75 4.29 4.14 1nwvA12 GLU 102 HB2 -0.03 -0.19 -0.14 -0.04 2.09 1.69 1nwvA12 GLU 102 HB3 -0.03 0.08 0.03 -0.04 1.99 2.03 1nwvA12 GLU 102 HG2 -0.09 0.04 -0.31 -0.04 2.34 1.94 1nwvA12 GLU 102 HG3 -0.10 -0.09 -0.13 -0.04 2.34 1.98 1nwvA12 PRO 103 HA 0.01 0.14 0.52 -0.51 4.44 4.60 1nwvA12 PRO 103 HB2 0.00 0.05 0.14 -0.04 2.28 2.43 1nwvA12 PRO 103 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1nwvA12 PRO 103 HG2 -0.01 -0.01 -0.08 -0.04 2.03 1.89 1nwvA12 PRO 103 HG3 -0.01 0.04 0.02 -0.04 2.03 2.05 1nwvA12 PRO 103 HD2 -0.02 0.02 0.09 -0.04 3.68 3.73 1nwvA12 PRO 103 HD3 -0.01 0.16 0.04 -0.04 3.65 3.80 1nwvA12 SER 104 H 0.01 0.68 -1.17 -0.55 8.46 7.44 1nwvA12 SER 104 HA 0.02 -0.04 0.22 -0.75 4.49 3.94 1nwvA12 SER 104 HB2 0.03 0.02 -0.03 -0.04 3.95 3.93 1nwvA12 SER 104 HB3 0.02 0.10 -0.07 -0.04 3.93 3.94 1nwvA12 LEU 105 H 0.00 0.07 -0.07 -0.55 8.37 7.83 1nwvA12 LEU 105 HA 0.01 0.28 0.89 -0.75 4.35 4.78 1nwvA12 LEU 105 HB2 -0.01 -0.00 0.02 -0.04 1.64 1.60 1nwvA12 LEU 105 HB3 -0.01 0.09 -0.29 -0.04 1.64 1.38 1nwvA12 LEU 105 HG -0.05 -0.00 -0.21 -0.04 1.64 1.34 1nwvA12 LEU 105 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 1nwvA12 LEU 105 HD23 -0.06 -0.04 -0.11 -0.04 0.89 0.64 1nwvA12 SER 106 H 0.02 0.18 0.09 -0.55 8.46 8.21 1nwvA12 SER 106 HA 0.04 0.08 0.33 -0.75 4.49 4.18 1nwvA12 SER 106 HB2 0.01 0.04 0.06 -0.04 3.95 4.03 1nwvA12 SER 106 HB3 0.01 -0.06 -0.02 -0.04 3.93 3.82 1nwvA12 PRO 107 HA 0.18 0.08 0.75 -0.51 4.44 4.94 1nwvA12 PRO 107 HB2 0.13 -0.09 0.30 -0.04 2.28 2.59 1nwvA12 PRO 107 HB3 0.12 0.05 0.13 -0.04 2.02 2.28 1nwvA12 PRO 107 HG2 0.07 0.04 -0.05 -0.04 2.03 2.05 1nwvA12 PRO 107 HG3 0.07 0.06 -0.10 -0.04 2.03 2.01 1nwvA12 PRO 107 HD2 0.05 0.07 -0.10 -0.04 3.68 3.67 1nwvA12 PRO 107 HD3 0.05 -0.01 -0.84 -0.04 3.65 2.81 1nwvA12 LYS 108 H 0.13 0.39 -0.76 -0.55 8.42 7.63 1nwvA12 LYS 108 HA 0.09 0.32 0.67 -0.75 4.32 4.64 1nwvA12 LYS 108 HB2 0.05 -0.02 -0.15 -0.04 1.87 1.71 1nwvA12 LYS 108 HB3 0.06 -0.04 0.13 -0.04 1.79 1.90 1nwvA12 LYS 108 HG2 0.03 -0.07 -0.02 -0.04 1.46 1.36 1nwvA12 LYS 108 HG3 0.02 0.07 -0.08 -0.04 1.46 1.43 1nwvA12 LYS 108 HD2 0.01 0.03 -0.03 -0.04 1.69 1.65 1nwvA12 LYS 108 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 1nwvA12 LYS 108 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 1nwvA12 LYS 108 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1nwvA12 LEU 109 H 0.21 0.47 -0.07 -0.55 8.37 8.44 1nwvA12 LEU 109 HA 0.26 0.07 0.34 -0.75 4.35 4.28 1nwvA12 LEU 109 HB2 0.40 0.02 -0.03 -0.04 1.64 1.99 1nwvA12 LEU 109 HB3 0.30 -0.04 0.05 -0.04 1.64 1.91 1nwvA12 LEU 109 HG 0.49 0.00 -0.15 -0.04 1.64 1.95 1nwvA12 LEU 109 HD13 0.20 0.01 -0.14 -0.04 0.93 0.96 1nwvA12 LEU 109 HD23 0.21 0.02 -0.40 -0.04 0.89 0.68 1nwvA12 THR 110 H 0.17 0.08 0.25 -0.55 8.28 8.23 1nwvA12 THR 110 HA -0.06 0.51 0.61 -0.75 4.39 4.70 1nwvA12 THR 110 HB -0.05 -0.18 0.03 -0.04 4.32 4.08 1nwvA12 THR 110 HG23 -0.18 0.03 -0.24 -0.04 1.22 0.79 1nwvA12 CYS 111 H -0.76 0.24 0.31 -0.55 8.50 7.74 1nwvA12 CYS 111 HA -1.86 0.07 0.80 -0.75 4.58 2.85 1nwvA12 CYS 111 HB2 -2.33 0.21 0.05 -0.04 2.97 0.86 1nwvA12 CYS 111 HB3 -0.84 -0.12 0.16 -0.04 2.97 2.13 1nwvA12 LEU 112 H -0.45 0.08 -0.25 -0.55 8.37 7.19 1nwvA12 LEU 112 HA -0.18 0.13 -0.07 -0.75 4.35 3.47 1nwvA12 LEU 112 HB2 -0.11 0.27 -0.08 -0.04 1.64 1.68 1nwvA12 LEU 112 HB3 -0.08 -0.48 0.23 -0.04 1.64 1.27 1nwvA12 LEU 112 HG -0.04 -0.12 0.07 -0.04 1.64 1.51 1nwvA12 LEU 112 HD13 -0.00 0.08 0.04 -0.04 0.93 1.01 1nwvA12 LEU 112 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 1nwvA12 GLN 113 H -0.08 -0.00 0.14 -0.55 8.47 7.98 1nwvA12 GLN 113 HA -0.08 0.31 0.81 -0.75 4.36 4.65 1nwvA12 GLN 113 HB2 -0.04 -0.03 0.06 -0.04 2.15 2.10 1nwvA12 GLN 113 HB3 -0.03 0.05 0.03 -0.04 2.02 2.03 1nwvA12 GLN 113 HG2 -0.05 0.12 -0.02 -0.04 2.40 2.40 1nwvA12 GLN 113 HG3 -0.06 -0.09 -0.39 -0.04 2.39 1.80 1nwvA12 GLN 113 HE21 -0.03 0.05 -0.03 -0.04 6.97 6.91 1nwvA12 GLN 113 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.60 1nwvA12 ASN 114 H -0.05 -0.11 0.10 -0.55 8.53 7.93 1nwvA12 ASN 114 HA 0.00 0.31 0.81 -0.75 4.76 5.13 1nwvA12 ASN 114 HB2 -0.00 0.04 0.00 -0.04 2.88 2.87 1nwvA12 ASN 114 HB3 0.01 -0.02 0.18 -0.04 2.79 2.92 1nwvA12 ASN 114 HD21 0.02 -0.02 0.05 -0.04 7.03 7.04 1nwvA12 ASN 114 HD22 0.02 0.03 0.03 -0.04 7.74 7.79 1nwvA12 LEU 115 H -0.02 0.31 -0.18 -0.55 8.37 7.94 1nwvA12 LEU 115 HA -0.09 -0.02 0.14 -0.75 4.35 3.63 1nwvA12 LEU 115 HB2 0.09 0.18 0.21 -0.04 1.64 2.08 1nwvA12 LEU 115 HB3 0.16 -0.19 0.30 -0.04 1.64 1.87 1nwvA12 LEU 115 HG 0.09 -0.24 0.19 -0.04 1.64 1.64 1nwvA12 LEU 115 HD13 0.00 0.04 0.04 -0.04 0.93 0.98 1nwvA12 LEU 115 HD23 0.06 0.03 0.01 -0.04 0.89 0.96 1nwvA12 LYS 116 H -0.05 -0.23 -0.64 -0.55 8.42 6.95 1nwvA12 LYS 116 HA 0.13 0.27 0.85 -0.75 4.32 4.82 1nwvA12 LYS 116 HB2 0.04 0.25 0.04 -0.04 1.87 2.16 1nwvA12 LYS 116 HB3 0.01 -0.25 0.18 -0.04 1.79 1.69 1nwvA12 LYS 116 HG2 0.06 0.07 -0.06 -0.04 1.46 1.49 1nwvA12 LYS 116 HG3 0.06 0.07 0.04 -0.04 1.46 1.59 1nwvA12 LYS 116 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 1nwvA12 LYS 116 HD3 0.02 -0.09 0.04 -0.04 1.68 1.61 1nwvA12 LYS 116 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1nwvA12 LYS 116 HE3 0.04 0.01 -0.00 -0.04 2.99 3.00 1nwvA12 TRP 117 H 0.47 0.26 -0.07 -0.55 7.97 8.08 1nwvA12 TRP 117 HA 0.00 0.01 0.42 -0.75 4.62 4.30 1nwvA12 TRP 117 HB2 0.02 -0.02 0.11 -0.04 3.23 3.30 1nwvA12 TRP 117 HB3 0.03 0.01 -0.12 -0.04 3.23 3.10 1nwvA12 TRP 117 HD1 0.02 0.08 -0.12 -0.04 7.22 7.16 1nwvA12 TRP 117 HE1 0.04 0.07 -0.14 -0.04 10.20 10.12 1nwvA12 TRP 117 HE3 -0.02 -0.06 -0.80 -0.04 7.59 6.67 1nwvA12 TRP 117 HZ2 0.10 0.12 -0.11 -0.04 7.44 7.50 1nwvA12 TRP 117 HZ3 -0.15 0.18 -0.07 -0.04 7.13 7.05 1nwvA12 TRP 117 HH2 -0.29 0.08 -0.11 -0.04 7.19 6.83 1nwvA12 SER 118 H 0.06 0.34 0.25 -0.55 8.46 8.57 1nwvA12 SER 118 HA 0.06 0.11 0.26 -0.75 4.49 4.17 1nwvA12 SER 118 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1nwvA12 SER 118 HB3 0.05 -0.09 0.33 -0.04 3.93 4.18 1nwvA12 THR 119 H 0.08 0.11 0.19 -0.55 8.28 8.12 1nwvA12 THR 119 HA 0.08 0.04 0.12 -0.75 4.39 3.88 1nwvA12 THR 119 HB 0.07 -0.02 0.02 -0.04 4.32 4.34 1nwvA12 THR 119 HG23 0.04 -0.00 0.07 -0.04 1.22 1.28 1nwvA12 ALA 120 H 0.12 0.29 0.22 -0.55 8.40 8.49 1nwvA12 ALA 120 HA 0.29 0.08 0.86 -0.75 4.34 4.82 1nwvA12 ALA 120 HB3 0.13 0.02 0.09 -0.04 1.41 1.60 1nwvA12 VAL 121 H 0.18 0.22 -0.12 -0.55 8.24 7.97 1nwvA12 VAL 121 HA -0.11 0.16 0.36 -0.75 4.13 3.78 1nwvA12 VAL 121 HB -0.05 0.02 -0.03 -0.04 2.12 2.02 1nwvA12 VAL 121 HG13 -0.05 -0.05 0.01 -0.04 0.97 0.83 1nwvA12 VAL 121 HG23 -0.16 0.01 -0.10 -0.04 0.95 0.67 1nwvA12 GLU 122 H -0.53 0.02 0.09 -0.55 8.60 7.64 1nwvA12 GLU 122 HA -1.28 0.21 0.69 -0.75 4.29 3.15 1nwvA12 GLU 122 HB2 -0.25 -0.06 -0.05 -0.04 2.09 1.70 1nwvA12 GLU 122 HB3 -0.25 0.08 0.14 -0.04 1.99 1.91 1nwvA12 GLU 122 HG2 -0.34 0.34 -0.19 -0.04 2.34 2.10 1nwvA12 GLU 122 HG3 -0.23 -0.11 -0.40 -0.04 2.34 1.56 1nwvA12 PHE 123 H -0.42 -0.05 0.05 -0.55 8.34 7.37 1nwvA12 PHE 123 HA -0.06 0.05 0.31 -0.75 4.62 4.17 1nwvA12 PHE 123 HB2 -0.09 0.01 -0.25 -0.04 3.15 2.78 1nwvA12 PHE 123 HB3 -0.18 0.01 -0.18 -0.04 3.06 2.67 1nwvA12 PHE 123 HD2 -0.13 0.02 -0.13 -0.04 7.28 6.99 1nwvA12 PHE 123 HE2 -0.09 -0.10 -0.21 -0.04 7.38 6.94 1nwvA12 PHE 123 HZ -0.07 0.24 -0.28 -0.04 7.32 7.16 1nwvA12 CYS 124 H 0.14 0.19 -0.14 -0.55 8.50 8.15 1nwvA12 CYS 124 HA 0.08 0.10 0.63 -0.75 4.58 4.64 1nwvA12 CYS 124 HB2 0.11 -0.06 -0.21 -0.04 2.97 2.77 1nwvA12 CYS 124 HB3 0.16 -0.06 -0.18 -0.04 2.97 2.85 1nwvA12 LYS 125 H 0.10 0.12 -0.19 -0.55 8.42 7.90 1nwvA12 LYS 125 HA 0.07 0.00 0.65 -0.75 4.32 4.28 1nwvA12 LYS 125 HB2 0.02 0.41 0.08 -0.04 1.87 2.34 1nwvA12 LYS 125 HB3 0.02 -0.02 0.06 -0.04 1.79 1.80 1nwvA12 LYS 125 HG2 0.00 0.13 -0.39 -0.04 1.46 1.17 1nwvA12 LYS 125 HG3 -0.00 -0.06 -0.10 -0.04 1.46 1.25 1nwvA12 LYS 125 HD2 0.03 -0.02 0.22 -0.04 1.69 1.87 1nwvA12 LYS 125 HD3 -0.01 -0.06 0.06 -0.04 1.68 1.63 1nwvA12 LYS 125 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 1nwvA12 LYS 125 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 1nwvA12 LYS 126 H 0.07 0.10 0.11 -0.55 8.42 8.15 1nwvA12 LYS 126 HA -0.18 0.15 0.61 -0.75 4.32 4.14 1nwvA12 LYS 126 HB2 -0.23 -0.01 0.10 -0.04 1.87 1.70 1nwvA12 LYS 126 HB3 -0.07 -0.00 0.14 -0.04 1.79 1.82 1nwvA12 LYS 126 HG2 -0.15 -0.05 0.02 -0.04 1.46 1.24 1nwvA12 LYS 126 HG3 -0.30 0.08 0.25 -0.04 1.46 1.45 1nwvA12 LYS 126 HD2 -1.51 0.03 -0.11 -0.04 1.69 0.05 1nwvA12 LYS 126 HD3 -0.45 0.00 0.00 -0.04 1.68 1.20 1nwvA12 LYS 126 HE2 -0.16 0.07 0.02 -0.04 2.99 2.88 1nwvA12 LYS 126 HE3 -0.09 -0.02 0.05 -0.04 2.99 2.88 1nwvA12 LYS 127 H -0.13 0.55 0.39 -0.55 8.42 8.69 1nwvA12 LYS 127 HA -0.01 0.20 0.91 -0.75 4.32 4.66 1nwvA12 LYS 127 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.90 1nwvA12 LYS 127 HB3 0.01 -0.02 0.18 -0.04 1.79 1.92 1nwvA12 LYS 127 HG2 0.00 0.08 -0.10 -0.04 1.46 1.40 1nwvA12 LYS 127 HG3 -0.01 0.06 0.00 -0.04 1.46 1.47 1nwvA12 LYS 127 HD2 0.01 -0.09 0.03 -0.04 1.69 1.60 1nwvA12 LYS 127 HD3 0.02 -0.02 0.03 -0.04 1.68 1.66 1nwvA12 LYS 127 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1nwvA12 LYS 127 HE3 0.01 0.02 0.04 -0.04 2.99 3.03 1nwvA12 SER 128 H -0.07 0.03 -0.03 -0.55 8.46 7.84 1nwvA12 SER 128 HA 0.01 -0.10 0.41 -0.75 4.49 4.06 1nwvA12 SER 128 HB2 0.04 0.26 -0.02 -0.04 3.95 4.19 1nwvA12 SER 128 HB3 0.04 -0.10 0.29 -0.04 3.93 4.11 1nwvA12 CYS 129 H 0.08 0.18 0.37 -0.55 8.50 8.58 1nwvA12 CYS 129 HA 0.14 0.25 0.53 -0.75 4.58 4.74 1nwvA12 CYS 129 HB2 0.16 -0.11 -0.74 -0.04 2.97 2.23 1nwvA12 CYS 129 HB3 0.41 0.14 -0.22 -0.04 2.97 3.26 1nwvA12 PRO 130 HA 0.08 0.07 0.73 -0.51 4.44 4.80 1nwvA12 PRO 130 HB2 0.05 0.06 -0.05 -0.04 2.28 2.29 1nwvA12 PRO 130 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 1nwvA12 PRO 130 HG2 0.14 0.01 0.08 -0.04 2.03 2.21 1nwvA12 PRO 130 HG3 0.10 0.02 0.09 -0.04 2.03 2.19 1nwvA12 PRO 130 HD2 0.36 0.03 0.15 -0.04 3.68 4.17 1nwvA12 PRO 130 HD3 0.16 0.16 0.19 -0.04 3.65 4.12 1nwvA12 ASN 131 H 0.02 0.08 0.10 -0.55 8.53 8.19 1nwvA12 ASN 131 HA -0.04 0.04 0.33 -0.75 4.76 4.34 1nwvA12 ASN 131 HB2 -0.05 -0.03 0.07 -0.04 2.88 2.83 1nwvA12 ASN 131 HB3 -0.07 0.04 -0.03 -0.04 2.79 2.69 1nwvA12 ASN 131 HD21 -0.00 -0.03 0.10 -0.04 7.03 7.06 1nwvA12 ASN 131 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 1nwvA12 PRO 132 HA -1.08 0.02 0.21 -0.51 4.44 3.08 1nwvA12 PRO 132 HB2 -1.10 0.12 -0.08 -0.04 2.28 1.18 1nwvA12 PRO 132 HB3 -3.78 -0.03 -0.00 -0.04 2.02 -1.84 1nwvA12 PRO 132 HG2 -0.48 -0.00 -0.01 -0.04 2.03 1.50 1nwvA12 PRO 132 HG3 -0.81 -0.01 -0.03 -0.04 2.03 1.13 1nwvA12 PRO 132 HD2 -0.20 0.02 0.10 -0.04 3.68 3.55 1nwvA12 PRO 132 HD3 -0.17 0.15 0.09 -0.04 3.65 3.68 1nwvA12 GLY 133 H -0.30 0.11 0.13 -0.55 8.43 7.82 1nwvA12 GLY 133 HA2 -0.12 0.01 0.48 -0.51 4.01 3.86 1nwvA12 GLY 133 HA3 -0.13 -0.01 0.25 -0.51 4.01 3.61 1nwvA12 GLU 134 H -0.09 0.09 0.18 -0.55 8.60 8.24 1nwvA12 GLU 134 HA -0.09 0.13 0.35 -0.75 4.29 3.93 1nwvA12 GLU 134 HB2 -0.08 0.06 0.01 -0.04 2.09 2.04 1nwvA12 GLU 134 HB3 -0.06 0.00 0.10 -0.04 1.99 2.00 1nwvA12 GLU 134 HG2 -0.04 0.00 -0.07 -0.04 2.34 2.19 1nwvA12 GLU 134 HG3 -0.04 0.07 -0.34 -0.04 2.34 1.98 1nwvA12 ILE 135 H -0.02 0.06 0.05 -0.55 8.25 7.79 1nwvA12 ILE 135 HA -0.13 0.07 0.33 -0.75 4.18 3.69 1nwvA12 ILE 135 HB -0.09 0.06 0.05 -0.04 1.89 1.87 1nwvA12 ILE 135 HG12 -0.11 -0.16 0.07 -0.04 1.49 1.25 1nwvA12 ILE 135 HG13 -0.23 0.03 -0.05 -0.04 1.21 0.93 1nwvA12 ILE 135 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.67 1nwvA12 ILE 135 HD13 -0.29 0.06 -0.02 -0.04 0.88 0.59 1nwvA12 ARG 136 H -0.07 0.12 -0.09 -0.55 8.46 7.87 1nwvA12 ARG 136 HA -0.07 0.16 0.72 -0.75 4.34 4.39 1nwvA12 ARG 136 HB2 -0.10 0.02 -0.11 -0.04 1.90 1.67 1nwvA12 ARG 136 HB3 -0.08 0.21 -0.35 -0.04 1.80 1.53 1nwvA12 ARG 136 HG2 -0.12 -0.05 -0.23 -0.04 1.67 1.22 1nwvA12 ARG 136 HG3 -0.12 -0.09 -0.00 -0.04 1.67 1.42 1nwvA12 ARG 136 HD2 -0.09 0.12 -0.19 -0.04 3.22 3.02 1nwvA12 ARG 136 HD3 -0.10 -0.12 -0.20 -0.04 3.22 2.75 1nwvA12 ASN 137 H -0.07 0.22 0.03 -0.55 8.53 8.17 1nwvA12 ASN 137 HA -0.07 0.05 0.43 -0.75 4.76 4.42 1nwvA12 ASN 137 HB2 -0.29 0.12 0.28 -0.04 2.88 2.95 1nwvA12 ASN 137 HB3 -0.37 -0.01 0.08 -0.04 2.79 2.45 1nwvA12 ASN 137 HD21 -0.16 0.01 0.04 -0.04 7.03 6.88 1nwvA12 ASN 137 HD22 -0.14 0.02 -0.01 -0.04 7.74 7.57 1nwvA12 GLY 138 H -0.07 0.53 0.23 -0.55 8.43 8.57 1nwvA12 GLY 138 HA2 0.04 0.13 0.53 -0.51 4.01 4.20 1nwvA12 GLY 138 HA3 0.02 -0.03 0.54 -0.51 4.01 4.04 1nwvA12 GLN 139 H 0.03 0.43 0.17 -0.55 8.47 8.55 1nwvA12 GLN 139 HA 0.00 -0.03 0.32 -0.75 4.36 3.90 1nwvA12 GLN 139 HB2 -0.00 -0.04 0.07 -0.04 2.15 2.14 1nwvA12 GLN 139 HB3 0.00 0.29 -0.09 -0.04 2.02 2.18 1nwvA12 GLN 139 HG2 0.02 0.02 -0.33 -0.04 2.40 2.07 1nwvA12 GLN 139 HG3 0.01 -0.01 -0.27 -0.04 2.39 2.08 1nwvA12 GLN 139 HE21 0.02 0.02 -0.12 -0.04 6.97 6.84 1nwvA12 GLN 139 HE22 0.01 -0.03 -0.07 -0.04 7.69 7.56 1nwvA12 ILE 140 H -0.00 0.19 0.14 -0.55 8.25 8.04 1nwvA12 ILE 140 HA 0.05 0.17 0.90 -0.75 4.18 4.55 1nwvA12 ILE 140 HB -0.02 -0.03 0.10 -0.04 1.89 1.90 1nwvA12 ILE 140 HG12 0.35 0.03 -0.06 -0.04 1.49 1.78 1nwvA12 ILE 140 HG13 0.18 -0.17 -0.16 -0.04 1.21 1.03 1nwvA12 ILE 140 HG23 -0.13 0.03 -0.25 -0.04 0.93 0.54 1nwvA12 ILE 140 HD13 0.07 -0.02 0.04 -0.04 0.88 0.93 1nwvA12 ASP 141 H -0.08 0.32 0.28 -0.55 8.40 8.38 1nwvA12 ASP 141 HA -0.03 0.17 0.90 -0.75 4.63 4.91 1nwvA12 ASP 141 HB2 -0.05 0.11 0.17 -0.04 2.71 2.89 1nwvA12 ASP 141 HB3 -0.03 -0.02 -0.01 -0.04 2.70 2.60 1nwvA12 VAL 142 H -0.02 0.23 0.10 -0.55 8.24 8.00 1nwvA12 VAL 142 HA -0.01 0.26 0.97 -0.75 4.13 4.60 1nwvA12 VAL 142 HB -0.01 0.04 0.14 -0.04 2.12 2.24 1nwvA12 VAL 142 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 1nwvA12 VAL 142 HG23 -0.04 0.04 -0.24 -0.04 0.95 0.67 1nwvA12 PRO 143 HA -0.01 0.07 0.33 -0.51 4.44 4.32 1nwvA12 PRO 143 HB2 -0.00 0.06 0.00 -0.04 2.28 2.30 1nwvA12 PRO 143 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 1nwvA12 PRO 143 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 1nwvA12 PRO 143 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1nwvA12 PRO 143 HD2 0.01 0.18 0.31 -0.04 3.68 4.13 1nwvA12 PRO 143 HD3 -0.02 0.13 0.06 -0.04 3.65 3.78 1nwvA12 GLY 144 H 0.01 -0.13 -0.67 -0.55 8.43 7.10 1nwvA12 GLY 144 HA2 0.01 0.02 0.18 -0.51 4.01 3.71 1nwvA12 GLY 144 HA3 0.01 0.24 0.94 -0.51 4.01 4.68 1nwvA12 GLY 145 H 0.03 -0.01 -0.06 -0.55 8.43 7.84 1nwvA12 GLY 145 HA2 0.03 0.05 0.39 -0.51 4.01 3.97 1nwvA12 GLY 145 HA3 0.02 0.12 0.35 -0.51 4.01 3.99 1nwvA12 ILE 146 H 0.06 0.20 -0.02 -0.55 8.25 7.95 1nwvA12 ILE 146 HA 0.17 0.17 0.87 -0.75 4.18 4.63 1nwvA12 ILE 146 HB 0.13 0.00 0.05 -0.04 1.89 2.03 1nwvA12 ILE 146 HG12 0.11 -0.19 -0.34 -0.04 1.49 1.03 1nwvA12 ILE 146 HG13 0.08 0.01 -0.07 -0.04 1.21 1.19 1nwvA12 ILE 146 HG23 0.46 0.01 -0.34 -0.04 0.93 1.02 1nwvA12 ILE 146 HD13 0.42 0.04 -0.03 -0.04 0.88 1.26 1nwvA12 LEU 147 H 0.03 0.22 -0.19 -0.55 8.37 7.88 1nwvA12 LEU 147 HA 0.07 -0.19 0.90 -0.75 4.35 4.38 1nwvA12 LEU 147 HB2 0.00 0.15 -0.10 -0.04 1.64 1.65 1nwvA12 LEU 147 HB3 0.04 -0.10 0.15 -0.04 1.64 1.69 1nwvA12 LEU 147 HG 0.03 -0.08 -0.21 -0.04 1.64 1.34 1nwvA12 LEU 147 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 1nwvA12 LEU 147 HD23 0.04 0.10 -0.10 -0.04 0.89 0.88 1nwvA12 PHE 148 H 0.13 0.01 -0.11 -0.55 8.34 7.82 1nwvA12 PHE 148 HA -0.10 0.04 0.20 -0.75 4.62 4.01 1nwvA12 PHE 148 HB2 -0.09 0.03 -0.01 -0.04 3.15 3.04 1nwvA12 PHE 148 HB3 -0.11 -0.04 0.10 -0.04 3.06 2.97 1nwvA12 PHE 148 HD2 -0.07 -0.07 -0.07 -0.04 7.28 7.03 1nwvA12 PHE 148 HE2 0.00 -0.06 -0.04 -0.04 7.38 7.24 1nwvA12 PHE 148 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 1nwvA12 GLY 149 H -0.27 0.29 0.26 -0.55 8.43 8.17 1nwvA12 GLY 149 HA2 -0.41 0.05 0.42 -0.51 4.01 3.56 1nwvA12 GLY 149 HA3 -0.69 0.08 0.73 -0.51 4.01 3.61 1nwvA12 ALA 150 H -0.32 0.07 0.21 -0.55 8.40 7.82 1nwvA12 ALA 150 HA -0.12 0.24 0.91 -0.75 4.34 4.61 1nwvA12 ALA 150 HB3 -0.01 -0.03 0.19 -0.04 1.41 1.52 1nwvA12 THR 151 H 0.07 0.32 0.30 -0.55 8.28 8.42 1nwvA12 THR 151 HA 0.00 0.11 0.76 -0.75 4.39 4.51 1nwvA12 THR 151 HB -0.03 0.05 0.14 -0.04 4.32 4.43 1nwvA12 THR 151 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.96 1nwvA12 ILE 152 H 0.16 0.21 0.34 -0.55 8.25 8.41 1nwvA12 ILE 152 HA -0.01 0.25 1.04 -0.75 4.18 4.71 1nwvA12 ILE 152 HB -0.24 -0.10 0.24 -0.04 1.89 1.74 1nwvA12 ILE 152 HG12 0.28 -0.03 0.06 -0.04 1.49 1.75 1nwvA12 ILE 152 HG13 -0.62 -0.07 -0.14 -0.04 1.21 0.34 1nwvA12 ILE 152 HG23 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1nwvA12 ILE 152 HD13 -0.34 0.00 -0.09 -0.04 0.88 0.41 1nwvA12 SER 153 H -0.21 0.37 0.27 -0.55 8.46 8.35 1nwvA12 SER 153 HA -0.37 0.19 0.69 -0.75 4.49 4.26 1nwvA12 SER 153 HB2 -0.08 0.06 0.01 -0.04 3.95 3.89 1nwvA12 SER 153 HB3 -0.10 0.11 0.10 -0.04 3.93 3.99 1nwvA12 PHE 154 H -0.33 0.17 -0.04 -0.55 8.34 7.59 1nwvA12 PHE 154 HA -0.04 0.08 0.66 -0.75 4.62 4.56 1nwvA12 PHE 154 HB2 -0.04 0.03 0.11 -0.04 3.15 3.21 1nwvA12 PHE 154 HB3 -0.04 -0.03 0.03 -0.04 3.06 2.99 1nwvA12 PHE 154 HD2 -0.06 0.05 0.02 -0.04 7.28 7.25 1nwvA12 PHE 154 HE2 -0.09 0.19 -0.16 -0.04 7.38 7.28 1nwvA12 PHE 154 HZ -0.03 0.00 -0.21 -0.04 7.32 7.04 1nwvA12 SER 155 H 0.12 0.57 0.33 -0.55 8.46 8.93 1nwvA12 SER 155 HA 0.06 0.08 0.87 -0.75 4.49 4.74 1nwvA12 SER 155 HB2 0.02 0.04 -0.12 -0.04 3.95 3.85 1nwvA12 SER 155 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 1nwvA12 CYS 156 H 0.06 0.15 0.16 -0.55 8.50 8.32 1nwvA12 CYS 156 HA 0.05 -0.10 0.55 -0.75 4.58 4.32 1nwvA12 CYS 156 HB2 0.13 0.40 0.05 -0.04 2.97 3.51 1nwvA12 CYS 156 HB3 0.15 -0.11 0.05 -0.04 2.97 3.02 1nwvA12 ASN 157 H 0.16 -0.01 0.04 -0.55 8.53 8.17 1nwvA12 ASN 157 HA 0.10 0.18 0.56 -0.75 4.76 4.84 1nwvA12 ASN 157 HB2 0.13 0.32 -0.16 -0.04 2.88 3.12 1nwvA12 ASN 157 HB3 0.49 -0.00 -0.03 -0.04 2.79 3.21 1nwvA12 ASN 157 HD21 0.09 0.00 0.07 -0.04 7.03 7.15 1nwvA12 ASN 157 HD22 0.23 0.02 0.05 -0.04 7.74 8.00 1nwvA12 THR 158 H 0.07 0.13 0.12 -0.55 8.28 8.04 1nwvA12 THR 158 HA -0.02 0.07 0.38 -0.75 4.39 4.06 1nwvA12 THR 158 HB -0.10 0.04 -0.06 -0.04 4.32 4.16 1nwvA12 THR 158 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21 1nwvA12 GLY 159 H -0.08 0.19 0.17 -0.55 8.43 8.16 1nwvA12 GLY 159 HA2 -0.10 0.02 0.31 -0.51 4.01 3.72 1nwvA12 GLY 159 HA3 -0.28 0.09 0.34 -0.51 4.01 3.65 1nwvA12 TYR 160 H -0.03 0.29 -0.61 -0.55 8.29 7.39 1nwvA12 TYR 160 HA 0.06 0.10 0.54 -0.75 4.56 4.51 1nwvA12 TYR 160 HB2 0.02 0.08 -0.17 -0.04 3.06 2.95 1nwvA12 TYR 160 HB3 0.03 -0.10 -0.29 -0.04 2.98 2.58 1nwvA12 TYR 160 HD2 0.03 -0.14 -0.26 -0.04 7.15 6.74 1nwvA12 TYR 160 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.76 1nwvA12 LYS 161 H 0.24 0.45 -0.09 -0.55 8.42 8.47 1nwvA12 LYS 161 HA 0.06 0.13 0.95 -0.75 4.32 4.71 1nwvA12 LYS 161 HB2 0.29 0.09 0.23 -0.04 1.87 2.44 1nwvA12 LYS 161 HB3 -0.01 0.05 0.03 -0.04 1.79 1.81 1nwvA12 LYS 161 HG2 0.09 0.03 -0.02 -0.04 1.46 1.52 1nwvA12 LYS 161 HG3 0.05 0.04 -0.11 -0.04 1.46 1.40 1nwvA12 LYS 161 HD2 0.07 -0.01 -0.22 -0.04 1.69 1.48 1nwvA12 LYS 161 HD3 0.11 -0.24 -0.68 -0.04 1.68 0.83 1nwvA12 LYS 161 HE2 0.25 0.01 0.22 -0.04 2.99 3.42 1nwvA12 LYS 161 HE3 0.18 0.18 0.02 -0.04 2.99 3.32 1nwvA12 LEU 162 H -0.00 0.15 0.12 -0.55 8.37 8.10 1nwvA12 LEU 162 HA 0.07 -0.05 0.75 -0.75 4.35 4.36 1nwvA12 LEU 162 HB2 -0.06 0.22 0.00 -0.04 1.64 1.76 1nwvA12 LEU 162 HB3 -0.01 -0.11 0.08 -0.04 1.64 1.56 1nwvA12 LEU 162 HG -0.07 -0.05 -0.04 -0.04 1.64 1.44 1nwvA12 LEU 162 HD13 0.09 -0.01 -0.07 -0.04 0.93 0.90 1nwvA12 LEU 162 HD23 0.03 -0.01 0.06 -0.04 0.89 0.92 1nwvA12 PHE 163 H 0.16 0.46 0.15 -0.55 8.34 8.55 1nwvA12 PHE 163 HA -0.01 0.16 0.83 -0.75 4.62 4.85 1nwvA12 PHE 163 HB2 -0.03 -0.02 0.10 -0.04 3.15 3.16 1nwvA12 PHE 163 HB3 -0.03 -0.01 0.23 -0.04 3.06 3.21 1nwvA12 PHE 163 HD2 -0.02 0.02 -0.02 -0.04 7.28 7.22 1nwvA12 PHE 163 HE2 -0.02 0.01 0.01 -0.04 7.38 7.34 1nwvA12 PHE 163 HZ -0.05 0.00 -0.01 -0.04 7.32 7.22 1nwvA12 GLY 164 H -0.03 0.24 -0.25 -0.55 8.43 7.85 1nwvA12 GLY 164 HA2 0.01 0.23 0.79 -0.51 4.01 4.53 1nwvA12 GLY 164 HA3 -0.08 -0.10 0.44 -0.51 4.01 3.76 1nwvA12 SER 165 H -0.00 0.05 -0.22 -0.55 8.46 7.74 1nwvA12 SER 165 HA 0.04 -0.00 0.35 -0.75 4.49 4.12 1nwvA12 SER 165 HB2 0.06 -0.03 -0.13 -0.04 3.95 3.80 1nwvA12 SER 165 HB3 0.10 0.39 0.48 -0.04 3.93 4.86 1nwvA12 THR 166 H 0.06 0.15 0.10 -0.55 8.28 8.05 1nwvA12 THR 166 HA 0.23 0.17 0.76 -0.75 4.39 4.79 1nwvA12 THR 166 HB 0.02 0.05 0.28 -0.04 4.32 4.62 1nwvA12 THR 166 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.18 1nwvA12 SER 167 H 0.30 0.36 -0.50 -0.55 8.46 8.07 1nwvA12 SER 167 HA -0.48 0.12 0.41 -0.75 4.49 3.78 1nwvA12 SER 167 HB2 -0.09 -0.01 0.13 -0.04 3.95 3.94 1nwvA12 SER 167 HB3 -0.08 0.27 0.18 -0.04 3.93 4.26 1nwvA12 SER 168 H -0.18 0.27 0.26 -0.55 8.46 8.26 1nwvA12 SER 168 HA -0.78 0.12 0.51 -0.75 4.49 3.59 1nwvA12 SER 168 HB2 0.23 -0.15 0.09 -0.04 3.95 4.08 1nwvA12 SER 168 HB3 0.37 0.26 -0.04 -0.04 3.93 4.47 1nwvA12 PHE 169 H -0.69 0.13 0.21 -0.55 8.34 7.43 1nwvA12 PHE 169 HA -0.35 0.37 1.08 -0.75 4.62 4.96 1nwvA12 PHE 169 HB2 -0.18 -0.02 -0.10 -0.04 3.15 2.81 1nwvA12 PHE 169 HB3 -0.16 0.12 -0.01 -0.04 3.06 2.97 1nwvA12 PHE 169 HD2 -0.03 0.02 -0.01 -0.04 7.28 7.22 1nwvA12 PHE 169 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 1nwvA12 PHE 169 HZ 0.03 0.04 -0.02 -0.04 7.32 7.33 1nwvA12 CYS 170 H -0.95 0.74 0.15 -0.55 8.50 7.89 1nwvA12 CYS 170 HA -1.13 0.09 0.73 -0.75 4.58 3.52 1nwvA12 CYS 170 HB2 -2.07 0.01 -0.06 -0.04 2.97 0.82 1nwvA12 CYS 170 HB3 -0.60 -0.28 0.19 -0.04 2.97 2.24 1nwvA12 LEU 171 H -0.18 0.29 0.26 -0.55 8.37 8.20 1nwvA12 LEU 171 HA 0.00 0.09 0.90 -0.75 4.35 4.58 1nwvA12 LEU 171 HB2 0.03 -0.13 -0.04 -0.04 1.64 1.46 1nwvA12 LEU 171 HB3 -0.01 0.04 0.03 -0.04 1.64 1.66 1nwvA12 LEU 171 HG 0.04 0.05 0.05 -0.04 1.64 1.75 1nwvA12 LEU 171 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 1nwvA12 LEU 171 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.85 1nwvA12 ILE 172 H 0.18 0.01 0.17 -0.55 8.25 8.06 1nwvA12 ILE 172 HA 0.05 0.64 0.71 -0.75 4.18 4.82 1nwvA12 ILE 172 HB -0.09 -0.12 0.04 -0.04 1.89 1.67 1nwvA12 ILE 172 HG12 0.52 -0.07 -0.17 -0.04 1.49 1.73 1nwvA12 ILE 172 HG13 0.08 0.08 -0.06 -0.04 1.21 1.26 1nwvA12 ILE 172 HG23 -0.05 0.02 -0.10 -0.04 0.93 0.77 1nwvA12 ILE 172 HD13 0.06 0.12 -0.53 -0.04 0.88 0.50 1nwvA12 SER 173 H 0.08 -0.05 0.16 -0.55 8.46 8.11 1nwvA12 SER 173 HA 0.01 0.18 0.52 -0.75 4.49 4.45 1nwvA12 SER 173 HB2 0.02 -0.05 0.18 -0.04 3.95 4.06 1nwvA12 SER 173 HB3 0.05 0.00 0.10 -0.04 3.93 4.04 1nwvA12 GLY 174 H 0.04 -0.02 -1.06 -0.55 8.43 6.84 1nwvA12 GLY 174 HA2 0.03 0.23 0.85 -0.51 4.01 4.60 1nwvA12 GLY 174 HA3 0.04 0.01 0.22 -0.51 4.01 3.76 1nwvA12 SER 175 H 0.05 0.22 -0.05 -0.55 8.46 8.14 1nwvA12 SER 175 HA 0.03 0.21 0.76 -0.75 4.49 4.74 1nwvA12 SER 175 HB2 0.06 0.04 0.10 -0.04 3.95 4.10 1nwvA12 SER 175 HB3 0.04 -0.01 0.19 -0.04 3.93 4.11 1nwvA12 SER 176 H 0.03 0.20 -0.18 -0.55 8.46 7.96 1nwvA12 SER 176 HA 0.02 0.13 0.39 -0.75 4.49 4.28 1nwvA12 SER 176 HB2 0.04 0.24 0.33 -0.04 3.95 4.52 1nwvA12 SER 176 HB3 0.03 -0.10 0.21 -0.04 3.93 4.03 1nwvA12 VAL 177 H 0.04 0.14 0.15 -0.55 8.24 8.02 1nwvA12 VAL 177 HA 0.07 0.10 0.38 -0.75 4.13 3.92 1nwvA12 VAL 177 HB 0.11 0.01 0.24 -0.04 2.12 2.44 1nwvA12 VAL 177 HG13 0.03 0.01 0.01 -0.04 0.97 0.97 1nwvA12 VAL 177 HG23 0.05 -0.01 0.08 -0.04 0.95 1.03 1nwvA12 GLN 178 H 0.09 0.40 -0.98 -0.55 8.47 7.44 1nwvA12 GLN 178 HA 0.24 0.10 0.88 -0.75 4.36 4.82 1nwvA12 GLN 178 HB2 0.10 0.02 -0.02 -0.04 2.15 2.22 1nwvA12 GLN 178 HB3 0.14 -0.02 0.10 -0.04 2.02 2.19 1nwvA12 GLN 178 HG2 0.09 -0.02 -0.06 -0.04 2.40 2.37 1nwvA12 GLN 178 HG3 0.08 0.07 -0.09 -0.04 2.39 2.41 1nwvA12 GLN 178 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 1nwvA12 GLN 178 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.66 1nwvA12 TRP 179 H 0.40 0.06 0.10 -0.55 7.97 7.98 1nwvA12 TRP 179 HA 0.07 0.13 0.75 -0.75 4.62 4.81 1nwvA12 TRP 179 HB2 0.04 -0.00 -0.02 -0.04 3.23 3.20 1nwvA12 TRP 179 HB3 0.04 -0.12 -0.06 -0.04 3.23 3.04 1nwvA12 TRP 179 HD1 0.04 0.03 -0.25 -0.04 7.22 6.99 1nwvA12 TRP 179 HE1 0.02 0.18 -0.14 -0.04 10.20 10.22 1nwvA12 TRP 179 HE3 -0.01 -0.08 -0.32 -0.04 7.59 7.13 1nwvA12 TRP 179 HZ2 -0.01 0.01 -0.12 -0.04 7.44 7.28 1nwvA12 TRP 179 HZ3 -0.11 0.00 -0.10 -0.04 7.13 6.87 1nwvA12 TRP 179 HH2 -0.06 -0.04 -0.19 -0.04 7.19 6.86 1nwvA12 SER 180 H 0.26 0.18 0.15 -0.55 8.46 8.51 1nwvA12 SER 180 HA 0.16 0.12 0.42 -0.75 4.49 4.43 1nwvA12 SER 180 HB2 0.27 0.03 0.06 -0.04 3.95 4.26 1nwvA12 SER 180 HB3 0.33 0.06 0.20 -0.04 3.93 4.47 1nwvA12 ASP 181 H 0.17 -0.02 -0.01 -0.55 8.40 8.00 1nwvA12 ASP 181 HA 0.07 0.28 0.73 -0.75 4.63 4.95 1nwvA12 ASP 181 HB2 0.07 -0.05 -0.04 -0.04 2.71 2.65 1nwvA12 ASP 181 HB3 0.04 -0.04 0.17 -0.04 2.70 2.83 1nwvA12 PRO 182 HA -0.01 -0.05 0.29 -0.51 4.44 4.16 1nwvA12 PRO 182 HB2 -0.01 0.04 -0.00 -0.04 2.28 2.27 1nwvA12 PRO 182 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.95 1nwvA12 PRO 182 HG2 0.03 0.03 0.03 -0.04 2.03 2.09 1nwvA12 PRO 182 HG3 0.06 -0.00 -0.06 -0.04 2.03 1.98 1nwvA12 PRO 182 HD2 0.04 0.09 0.21 -0.04 3.68 3.98 1nwvA12 PRO 182 HD3 0.09 0.36 -0.32 -0.04 3.65 3.75 1nwvA12 LEU 183 H -0.10 0.09 -0.05 -0.55 8.37 7.76 1nwvA12 LEU 183 HA -0.20 -0.03 0.24 -0.75 4.35 3.61 1nwvA12 LEU 183 HB2 -0.07 0.10 -0.29 -0.04 1.64 1.34 1nwvA12 LEU 183 HB3 -0.10 -0.09 -0.10 -0.04 1.64 1.31 1nwvA12 LEU 183 HG -0.06 -0.03 -0.10 -0.04 1.64 1.40 1nwvA12 LEU 183 HD13 -0.09 0.01 -0.10 -0.04 0.93 0.71 1nwvA12 LEU 183 HD23 -0.07 -0.02 -0.15 -0.04 0.89 0.61 1nwvA12 PRO 184 HA -0.17 0.15 0.79 -0.51 4.44 4.70 1nwvA12 PRO 184 HB2 -0.35 -0.15 0.03 -0.04 2.28 1.77 1nwvA12 PRO 184 HB3 -0.38 0.39 0.15 -0.04 2.02 2.14 1nwvA12 PRO 184 HG2 -1.17 -0.09 0.09 -0.04 2.03 0.81 1nwvA12 PRO 184 HG3 -2.61 0.08 0.01 -0.04 2.03 -0.53 1nwvA12 PRO 184 HD2 -0.48 -0.06 0.07 -0.04 3.68 3.17 1nwvA12 PRO 184 HD3 -0.60 0.12 0.06 -0.04 3.65 3.19 1nwvA12 GLU 185 H -0.07 0.24 -0.00 -0.55 8.60 8.21 1nwvA12 GLU 185 HA -0.08 0.02 0.06 -0.75 4.29 3.53 1nwvA12 GLU 185 HB2 0.02 -0.06 -0.14 -0.04 2.09 1.87 1nwvA12 GLU 185 HB3 -0.03 0.03 -0.07 -0.04 1.99 1.88 1nwvA12 GLU 185 HG2 -0.03 0.04 0.06 -0.04 2.34 2.37 1nwvA12 GLU 185 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 1nwvA12 CYS 186 H -0.08 0.17 0.06 -0.55 8.50 8.11 1nwvA12 CYS 186 HA 0.03 0.06 0.82 -0.75 4.58 4.74 1nwvA12 CYS 186 HB2 -0.16 0.07 0.17 -0.04 2.97 3.00 1nwvA12 CYS 186 HB3 -0.04 -0.05 -0.11 -0.04 2.97 2.73 1nwvA12 ARG 187 H 0.21 0.51 -0.22 -0.55 8.46 8.41 1nwvA12 ARG 187 HA 0.11 0.11 0.57 -0.75 4.34 4.38 1nwvA12 ARG 187 HB2 0.46 0.22 0.18 -0.04 1.90 2.72 1nwvA12 ARG 187 HB3 0.07 0.01 -0.09 -0.04 1.80 1.75 1nwvA12 ARG 187 HG2 0.12 -0.11 -0.25 -0.04 1.67 1.39 1nwvA12 ARG 187 HG3 -0.05 0.04 -0.06 -0.04 1.67 1.56 1nwvA12 ARG 187 HD2 0.00 0.03 -0.08 -0.04 3.22 3.13 1nwvA12 ARG 187 HD3 0.03 0.04 -0.20 -0.04 3.22 3.05 1nwvA12 GLU 188 H 0.22 0.22 0.12 -0.55 8.60 8.61 1nwvA12 GLU 188 HA 0.22 0.18 0.69 -0.75 4.29 4.62 1nwvA12 GLU 188 HB2 0.47 -0.01 0.08 -0.04 2.09 2.59 1nwvA12 GLU 188 HB3 0.18 -0.03 0.22 -0.04 1.99 2.33 1nwvA12 GLU 188 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.27 1nwvA12 GLU 188 HG3 -0.07 0.22 0.05 -0.04 2.34 2.49 1nwvA12 HIS 189 H 0.24 0.43 0.24 -0.55 8.41 8.77 1nwvA12 HIS 189 HA 0.02 0.23 0.72 -0.75 4.63 4.85 1nwvA12 HIS 189 HB2 -0.05 -0.03 -0.21 -0.04 3.26 2.94 1nwvA12 HIS 189 HB3 0.11 0.06 0.04 -0.04 3.20 3.36 1nwvA12 HIS 189 HD2 -0.08 0.00 -0.02 -0.04 6.97 6.82 1nwvA12 HIS 189 HE1 0.00 -0.01 0.01 -0.04 7.75 7.70