============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 10 0.900 52.166 0.939 -1.083 -99.200 -91.000 HIS 15 0.900 64.440 -0.892 5.796 -99.200 -91.000 TRP 24 1.040 59.871 -0.709 -9.816 -99.200 -91.000 TRP6 24 1.020 60.192 1.469 -10.660 -99.200 -91.000 TYR 43 0.840 60.116 10.546 -1.758 -99.200 -91.000 PHE 54 1.000 51.641 9.331 -1.825 -99.200 -91.000 PHE 61 1.000 61.306 10.445 -5.919 -99.200 -91.000 PHE 76 1.000 43.365 -0.581 -0.339 -99.200 -91.000 PHE 85 1.000 48.905 0.075 2.253 -99.200 -91.000 PHE 90 1.000 39.887 -0.178 5.220 -99.200 -91.000 PHE 102 1.000 60.392 2.346 10.203 -99.200 -91.000 HIS 108 0.900 55.655 -0.272 1.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmwA3 GLY 50 HA2 0.02 -0.12 0.16 -0.51 4.01 3.56 1nmwA3 GLY 50 HA3 -0.02 -0.10 0.16 -0.51 4.01 3.55 1nmwA3 GLU 51 H 0.03 0.02 -0.01 -0.55 8.60 8.10 1nmwA3 GLU 51 HA 0.21 0.26 0.86 -0.75 4.29 4.87 1nmwA3 GLU 51 HB2 0.07 -0.04 0.16 -0.04 2.09 2.25 1nmwA3 GLU 51 HB3 0.08 0.05 -0.04 -0.04 1.99 2.04 1nmwA3 GLU 51 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1nmwA3 GLU 51 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 1nmwA3 PRO 52 HA -0.00 0.02 0.50 -0.51 4.44 4.45 1nmwA3 PRO 52 HB2 -0.13 0.06 -0.03 -0.04 2.28 2.14 1nmwA3 PRO 52 HB3 -0.10 -0.00 0.07 -0.04 2.02 1.95 1nmwA3 PRO 52 HG2 -0.56 -0.01 -0.15 -0.04 2.03 1.27 1nmwA3 PRO 52 HG3 -0.31 0.07 -0.06 -0.04 2.03 1.69 1nmwA3 PRO 52 HD2 -0.01 0.29 -0.25 -0.04 3.68 3.66 1nmwA3 PRO 52 HD3 -0.07 0.01 -0.23 -0.04 3.65 3.32 1nmwA3 ALA 53 H 0.01 0.11 0.19 -0.55 8.40 8.16 1nmwA3 ALA 53 HA 0.09 0.09 0.42 -0.75 4.34 4.18 1nmwA3 ALA 53 HB3 0.03 -0.00 0.11 -0.04 1.41 1.50 1nmwA3 ARG 54 H -0.03 0.11 -0.12 -0.55 8.46 7.87 1nmwA3 ARG 54 HA 0.06 0.09 0.69 -0.75 4.34 4.43 1nmwA3 ARG 54 HB2 0.04 0.01 -0.17 -0.04 1.90 1.73 1nmwA3 ARG 54 HB3 -0.00 -0.15 -0.29 -0.04 1.80 1.31 1nmwA3 ARG 54 HG2 -0.07 -0.12 -0.35 -0.04 1.67 1.08 1nmwA3 ARG 54 HG3 -0.14 0.10 -0.18 -0.04 1.67 1.42 1nmwA3 ARG 54 HD2 -0.02 -0.04 -0.32 -0.04 3.22 2.80 1nmwA3 ARG 54 HD3 0.03 -0.02 -0.47 -0.04 3.22 2.72 1nmwA3 VAL 55 H -0.41 0.54 0.29 -0.55 8.24 8.12 1nmwA3 VAL 55 HA -0.26 0.11 0.71 -0.75 4.13 3.94 1nmwA3 VAL 55 HB -0.36 0.13 -0.02 -0.04 2.12 1.82 1nmwA3 VAL 55 HG13 -0.39 -0.01 -0.18 -0.04 0.97 0.35 1nmwA3 VAL 55 HG23 -0.84 -0.00 -0.20 -0.04 0.95 -0.13 1nmwA3 ARG 56 H -0.21 0.59 0.15 -0.55 8.46 8.44 1nmwA3 ARG 56 HA -0.14 0.33 0.77 -0.75 4.34 4.55 1nmwA3 ARG 56 HB2 -0.08 0.00 -0.04 -0.04 1.90 1.74 1nmwA3 ARG 56 HB3 -0.06 -0.10 0.11 -0.04 1.80 1.71 1nmwA3 ARG 56 HG2 0.04 0.12 -0.36 -0.04 1.67 1.43 1nmwA3 ARG 56 HG3 -0.00 -0.05 -0.14 -0.04 1.67 1.43 1nmwA3 ARG 56 HD2 -0.02 -0.01 -0.09 -0.04 3.22 3.05 1nmwA3 ARG 56 HD3 0.01 0.00 -0.22 -0.04 3.22 2.97 1nmwA3 CYS 57 H 0.30 0.43 0.13 -0.55 8.50 8.81 1nmwA3 CYS 57 HA 0.04 0.22 1.03 -0.75 4.58 5.12 1nmwA3 CYS 57 HB2 0.71 -0.03 -0.10 -0.04 2.97 3.52 1nmwA3 CYS 57 HB3 0.17 0.02 -0.11 -0.04 2.97 3.00 1nmwA3 SER 58 H -0.02 0.70 0.34 -0.55 8.46 8.93 1nmwA3 SER 58 HA 0.14 0.22 0.90 -0.75 4.49 5.00 1nmwA3 SER 58 HB2 -0.22 0.02 -0.15 -0.04 3.95 3.56 1nmwA3 SER 58 HB3 0.06 0.01 -0.34 -0.04 3.93 3.62 1nmwA3 HIS 59 H 0.12 0.50 0.13 -0.55 8.41 8.61 1nmwA3 HIS 59 HA 0.44 0.44 0.87 -0.75 4.63 5.62 1nmwA3 HIS 59 HB2 0.45 0.04 -0.11 -0.04 3.26 3.60 1nmwA3 HIS 59 HB3 0.55 -0.06 -0.38 -0.04 3.20 3.27 1nmwA3 HIS 59 HD2 0.22 -0.05 -0.81 -0.04 6.97 6.28 1nmwA3 HIS 59 HE1 -0.04 -0.01 -0.09 -0.04 7.75 7.57 1nmwA3 LEU 60 H 0.47 0.40 0.26 -0.55 8.37 8.95 1nmwA3 LEU 60 HA 0.12 0.11 0.94 -0.75 4.35 4.77 1nmwA3 LEU 60 HB2 -0.13 0.01 -0.09 -0.04 1.64 1.39 1nmwA3 LEU 60 HB3 0.05 -0.03 0.08 -0.04 1.64 1.70 1nmwA3 LEU 60 HG -0.01 0.02 -0.13 -0.04 1.64 1.47 1nmwA3 LEU 60 HD13 -0.29 0.00 -0.26 -0.04 0.93 0.35 1nmwA3 LEU 60 HD23 0.09 -0.01 -0.35 -0.04 0.89 0.58 1nmwA3 LEU 61 H 0.09 0.09 0.12 -0.55 8.37 8.12 1nmwA3 LEU 61 HA -0.73 0.22 0.73 -0.75 4.35 3.81 1nmwA3 LEU 61 HB2 -0.20 -0.01 -0.07 -0.04 1.64 1.32 1nmwA3 LEU 61 HB3 0.03 -0.13 -0.05 -0.04 1.64 1.46 1nmwA3 LEU 61 HG -0.07 0.01 -0.30 -0.04 1.64 1.24 1nmwA3 LEU 61 HD13 -0.29 -0.02 -0.32 -0.04 0.93 0.26 1nmwA3 LEU 61 HD23 0.13 0.06 -0.05 -0.04 0.89 0.99 1nmwA3 VAL 62 H -0.25 0.66 0.19 -0.55 8.24 8.29 1nmwA3 VAL 62 HA -0.04 0.19 1.00 -0.75 4.13 4.53 1nmwA3 VAL 62 HB -0.01 0.03 -0.08 -0.04 2.12 2.01 1nmwA3 VAL 62 HG13 -0.02 -0.04 0.04 -0.04 0.97 0.91 1nmwA3 VAL 62 HG23 0.02 0.04 0.07 -0.04 0.95 1.04 1nmwA3 LYS 63 H -0.08 0.15 0.00 -0.55 8.42 7.94 1nmwA3 LYS 63 HA -0.23 0.16 0.50 -0.75 4.32 3.99 1nmwA3 LYS 63 HB2 -0.08 -0.06 0.05 -0.04 1.87 1.74 1nmwA3 LYS 63 HB3 -0.10 0.06 0.14 -0.04 1.79 1.84 1nmwA3 LYS 63 HG2 -0.06 -0.17 -0.08 -0.04 1.46 1.10 1nmwA3 LYS 63 HG3 -0.05 0.12 0.09 -0.04 1.46 1.57 1nmwA3 LYS 63 HD2 -0.05 -0.05 0.16 -0.04 1.69 1.71 1nmwA3 LYS 63 HD3 -0.04 -0.11 0.15 -0.04 1.68 1.64 1nmwA3 LYS 63 HE2 0.00 0.10 0.21 -0.04 2.99 3.26 1nmwA3 LYS 63 HE3 -0.01 0.08 0.37 -0.04 2.99 3.39 1nmwA3 HIS 64 H -0.46 0.28 0.35 -0.55 8.41 8.03 1nmwA3 HIS 64 HA 0.00 0.34 0.83 -0.75 4.63 5.05 1nmwA3 HIS 64 HB2 0.03 -0.24 0.09 -0.04 3.26 3.11 1nmwA3 HIS 64 HB3 0.02 0.10 -0.08 -0.04 3.20 3.19 1nmwA3 HIS 64 HD2 0.02 0.04 0.01 -0.04 6.97 7.00 1nmwA3 HIS 64 HE1 0.10 0.16 -0.34 -0.04 7.75 7.62 1nmwA3 SER 65 H 0.13 0.28 -0.25 -0.55 8.46 8.07 1nmwA3 SER 65 HA 0.06 0.25 0.39 -0.75 4.49 4.43 1nmwA3 SER 65 HB2 0.04 0.04 0.01 -0.04 3.95 4.00 1nmwA3 SER 65 HB3 0.05 -0.16 0.01 -0.04 3.93 3.79 1nmwA3 GLN 66 H 0.35 -0.08 -0.55 -0.55 8.47 7.64 1nmwA3 GLN 66 HA 0.10 0.20 0.66 -0.75 4.36 4.57 1nmwA3 GLN 66 HB2 -0.04 -0.07 -0.01 -0.04 2.15 1.99 1nmwA3 GLN 66 HB3 0.08 0.04 0.08 -0.04 2.02 2.18 1nmwA3 GLN 66 HG2 0.02 0.09 -0.09 -0.04 2.40 2.39 1nmwA3 GLN 66 HG3 -0.04 -0.16 -0.01 -0.04 2.39 2.14 1nmwA3 GLN 66 HE21 -0.14 -0.03 -0.01 -0.04 6.97 6.75 1nmwA3 GLN 66 HE22 -0.07 0.02 -0.00 -0.04 7.69 7.60 1nmwA3 SER 67 H 0.21 0.50 -0.23 -0.55 8.46 8.39 1nmwA3 SER 67 HA 0.03 0.10 0.46 -0.75 4.49 4.32 1nmwA3 SER 67 HB2 -0.10 -0.03 0.19 -0.04 3.95 3.96 1nmwA3 SER 67 HB3 -0.40 -0.22 0.34 -0.04 3.93 3.61 1nmwA3 ARG 68 H 0.02 0.43 0.27 -0.55 8.46 8.64 1nmwA3 ARG 68 HA 0.03 0.09 0.41 -0.75 4.34 4.11 1nmwA3 ARG 68 HB2 0.02 -0.01 0.12 -0.04 1.90 1.98 1nmwA3 ARG 68 HB3 0.03 -0.00 0.18 -0.04 1.80 1.96 1nmwA3 ARG 68 HG2 0.01 -0.12 0.00 -0.04 1.67 1.53 1nmwA3 ARG 68 HG3 0.01 -0.05 -0.04 -0.04 1.67 1.55 1nmwA3 ARG 68 HD2 0.01 0.04 -0.34 -0.04 3.22 2.89 1nmwA3 ARG 68 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 1nmwA3 ARG 69 H -0.01 0.04 -0.45 -0.55 8.46 7.49 1nmwA3 ARG 69 HA 0.00 0.21 0.57 -0.75 4.34 4.37 1nmwA3 ARG 69 HB2 0.00 -0.10 -0.03 -0.04 1.90 1.73 1nmwA3 ARG 69 HB3 0.00 -0.04 0.11 -0.04 1.80 1.83 1nmwA3 ARG 69 HG2 0.01 0.05 0.09 -0.04 1.67 1.77 1nmwA3 ARG 69 HG3 0.01 0.11 -0.22 -0.04 1.67 1.53 1nmwA3 ARG 69 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1nmwA3 ARG 69 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.08 1nmwA3 PRO 70 HA -0.04 0.06 0.47 -0.51 4.44 4.42 1nmwA3 PRO 70 HB2 -0.01 -0.24 0.23 -0.04 2.28 2.22 1nmwA3 PRO 70 HB3 -0.01 0.20 0.08 -0.04 2.02 2.25 1nmwA3 PRO 70 HG2 -0.00 -0.04 0.05 -0.04 2.03 2.00 1nmwA3 PRO 70 HG3 0.01 0.12 0.04 -0.04 2.03 2.17 1nmwA3 PRO 70 HD2 0.00 0.10 0.01 -0.04 3.68 3.75 1nmwA3 PRO 70 HD3 0.01 0.45 -0.12 -0.04 3.65 3.94 1nmwA3 SER 71 H -0.02 0.64 0.19 -0.55 8.46 8.73 1nmwA3 SER 71 HA -0.03 0.08 0.77 -0.75 4.49 4.55 1nmwA3 SER 71 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 1nmwA3 SER 71 HB3 -0.00 0.04 -0.22 -0.04 3.93 3.70 1nmwA3 SER 72 H -0.04 0.92 0.44 -0.55 8.46 9.24 1nmwA3 SER 72 HA 0.03 0.08 0.43 -0.75 4.49 4.28 1nmwA3 SER 72 HB2 -0.14 0.11 -0.42 -0.04 3.95 3.46 1nmwA3 SER 72 HB3 -0.39 -0.20 -0.03 -0.04 3.93 3.26 1nmwA3 TRP 73 H 0.01 0.16 0.07 -0.55 7.97 7.67 1nmwA3 TRP 73 HA -0.01 0.12 0.41 -0.75 4.62 4.39 1nmwA3 TRP 73 HB2 -0.01 0.06 0.04 -0.04 3.23 3.28 1nmwA3 TRP 73 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.23 1nmwA3 TRP 73 HD1 -0.01 -0.12 -0.12 -0.04 7.22 6.92 1nmwA3 TRP 73 HE1 -0.02 0.18 0.17 -0.04 10.20 10.49 1nmwA3 TRP 73 HE3 -0.02 -0.01 -0.17 -0.04 7.59 7.34 1nmwA3 TRP 73 HZ2 -0.05 0.08 0.29 -0.04 7.44 7.72 1nmwA3 TRP 73 HZ3 -0.05 -0.01 -0.03 -0.04 7.13 7.00 1nmwA3 TRP 73 HH2 -0.08 0.19 0.08 -0.04 7.19 7.34 1nmwA3 ARG 74 H -0.63 -0.03 -0.36 -0.55 8.46 6.89 1nmwA3 ARG 74 HA -0.17 0.16 0.56 -0.75 4.34 4.13 1nmwA3 ARG 74 HB2 -0.54 -0.06 -0.02 -0.04 1.90 1.24 1nmwA3 ARG 74 HB3 -0.29 0.01 -0.03 -0.04 1.80 1.44 1nmwA3 ARG 74 HG2 -1.66 -0.05 -0.08 -0.04 1.67 -0.17 1nmwA3 ARG 74 HG3 -0.88 0.07 -0.07 -0.04 1.67 0.75 1nmwA3 ARG 74 HD2 -0.22 -0.03 0.00 -0.04 3.22 2.93 1nmwA3 ARG 74 HD3 -0.18 0.00 0.00 -0.04 3.22 3.01 1nmwA3 GLN 75 H -0.15 0.19 -0.27 -0.55 8.47 7.70 1nmwA3 GLN 75 HA -0.03 0.12 0.31 -0.75 4.36 4.00 1nmwA3 GLN 75 HB2 -0.09 -0.02 -0.49 -0.04 2.15 1.50 1nmwA3 GLN 75 HB3 -0.05 -0.23 -0.08 -0.04 2.02 1.62 1nmwA3 GLN 75 HG2 -0.03 -0.08 0.16 -0.04 2.40 2.40 1nmwA3 GLN 75 HG3 -0.04 0.33 0.24 -0.04 2.39 2.88 1nmwA3 GLN 75 HE21 -0.06 0.02 -0.08 -0.04 6.97 6.81 1nmwA3 GLN 75 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 1nmwA3 GLU 76 H -0.02 0.18 0.13 -0.55 8.60 8.35 1nmwA3 GLU 76 HA -0.01 0.09 0.99 -0.75 4.29 4.61 1nmwA3 GLU 76 HB2 -0.00 -0.01 0.08 -0.04 2.09 2.12 1nmwA3 GLU 76 HB3 -0.00 0.04 0.14 -0.04 1.99 2.13 1nmwA3 GLU 76 HG2 0.01 0.01 0.04 -0.04 2.34 2.35 1nmwA3 GLU 76 HG3 0.01 0.06 -0.14 -0.04 2.34 2.23 1nmwA3 LYS 77 H -0.03 -0.02 -0.16 -0.55 8.42 7.66 1nmwA3 LYS 77 HA -0.01 0.29 0.76 -0.75 4.32 4.61 1nmwA3 LYS 77 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.87 1nmwA3 LYS 77 HB3 -0.01 0.10 -0.06 -0.04 1.79 1.79 1nmwA3 LYS 77 HG2 -0.02 -0.14 0.09 -0.04 1.46 1.35 1nmwA3 LYS 77 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 1nmwA3 LYS 77 HD2 -0.00 0.05 -0.03 -0.04 1.69 1.66 1nmwA3 LYS 77 HD3 -0.01 -0.01 -0.13 -0.04 1.68 1.49 1nmwA3 LYS 77 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1nmwA3 LYS 77 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 1nmwA3 ILE 78 H -0.02 0.86 0.04 -0.55 8.25 8.58 1nmwA3 ILE 78 HA -0.03 0.05 0.61 -0.75 4.18 4.05 1nmwA3 ILE 78 HB -0.03 0.00 -0.03 -0.04 1.89 1.79 1nmwA3 ILE 78 HG12 -0.08 -0.03 -0.27 -0.04 1.49 1.06 1nmwA3 ILE 78 HG13 -0.05 0.25 -0.50 -0.04 1.21 0.86 1nmwA3 ILE 78 HG23 -0.04 -0.03 -0.17 -0.04 0.93 0.65 1nmwA3 ILE 78 HD13 -0.09 -0.01 -0.25 -0.04 0.88 0.49 1nmwA3 THR 79 H -0.01 0.27 0.13 -0.55 8.28 8.11 1nmwA3 THR 79 HA 0.02 0.20 0.62 -0.75 4.39 4.47 1nmwA3 THR 79 HB -0.00 0.10 0.04 -0.04 4.32 4.42 1nmwA3 THR 79 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.14 1nmwA3 ARG 80 H 0.01 0.10 -0.52 -0.55 8.46 7.49 1nmwA3 ARG 80 HA 0.01 0.01 0.39 -0.75 4.34 4.00 1nmwA3 ARG 80 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.89 1nmwA3 ARG 80 HB3 0.03 0.27 0.20 -0.04 1.80 2.26 1nmwA3 ARG 80 HG2 0.01 0.08 -0.20 -0.04 1.67 1.52 1nmwA3 ARG 80 HG3 0.01 -0.12 -0.30 -0.04 1.67 1.21 1nmwA3 ARG 80 HD2 -0.02 0.17 -0.17 -0.04 3.22 3.15 1nmwA3 ARG 80 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.06 1nmwA3 THR 81 H 0.01 0.23 0.40 -0.55 8.28 8.38 1nmwA3 THR 81 HA 0.03 0.03 0.44 -0.75 4.39 4.14 1nmwA3 THR 81 HB -0.00 -0.15 0.14 -0.04 4.32 4.27 1nmwA3 THR 81 HG23 0.00 0.07 0.14 -0.04 1.22 1.39 1nmwA3 LYS 82 H -0.02 0.21 0.21 -0.55 8.42 8.27 1nmwA3 LYS 82 HA -0.04 0.11 0.41 -0.75 4.32 4.05 1nmwA3 LYS 82 HB2 0.00 0.07 0.05 -0.04 1.87 1.95 1nmwA3 LYS 82 HB3 -0.13 0.06 0.15 -0.04 1.79 1.83 1nmwA3 LYS 82 HG2 -0.03 -0.19 0.16 -0.04 1.46 1.37 1nmwA3 LYS 82 HG3 -0.02 0.07 -0.04 -0.04 1.46 1.44 1nmwA3 LYS 82 HD2 -0.04 0.06 0.01 -0.04 1.69 1.69 1nmwA3 LYS 82 HD3 -0.07 0.04 0.04 -0.04 1.68 1.65 1nmwA3 LYS 82 HE2 -0.03 -0.11 0.09 -0.04 2.99 2.90 1nmwA3 LYS 82 HE3 -0.03 0.05 0.03 -0.04 2.99 3.01 1nmwA3 GLU 83 H -0.01 0.05 -0.34 -0.55 8.60 7.75 1nmwA3 GLU 83 HA -0.01 0.12 0.43 -0.75 4.29 4.08 1nmwA3 GLU 83 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 1nmwA3 GLU 83 HB3 -0.02 0.08 0.02 -0.04 1.99 2.04 1nmwA3 GLU 83 HG2 -0.01 -0.11 0.03 -0.04 2.34 2.21 1nmwA3 GLU 83 HG3 -0.01 0.03 0.03 -0.04 2.34 2.36 1nmwA3 GLU 84 H -0.01 0.06 -0.20 -0.55 8.60 7.90 1nmwA3 GLU 84 HA -0.04 0.09 0.44 -0.75 4.29 4.03 1nmwA3 GLU 84 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.08 1nmwA3 GLU 84 HB3 -0.02 0.06 0.00 -0.04 1.99 1.99 1nmwA3 GLU 84 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1nmwA3 GLU 84 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.32 1nmwA3 ALA 85 H 0.01 0.54 -0.33 -0.55 8.40 8.06 1nmwA3 ALA 85 HA -0.01 0.11 0.40 -0.75 4.34 4.09 1nmwA3 ALA 85 HB3 0.08 0.04 -0.01 -0.04 1.41 1.48 1nmwA3 LEU 86 H -0.01 0.56 0.06 -0.55 8.37 8.43 1nmwA3 LEU 86 HA -0.08 0.01 0.38 -0.75 4.35 3.91 1nmwA3 LEU 86 HB2 0.03 0.05 0.15 -0.04 1.64 1.83 1nmwA3 LEU 86 HB3 -0.01 0.06 0.03 -0.04 1.64 1.68 1nmwA3 LEU 86 HG -0.03 -0.05 0.07 -0.04 1.64 1.58 1nmwA3 LEU 86 HD13 0.09 -0.00 0.00 -0.04 0.93 0.98 1nmwA3 LEU 86 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1nmwA3 GLU 87 H -0.07 0.33 -0.50 -0.55 8.60 7.82 1nmwA3 GLU 87 HA -0.11 -0.00 0.36 -0.75 4.29 3.79 1nmwA3 GLU 87 HB2 -0.07 0.09 0.14 -0.04 2.09 2.22 1nmwA3 GLU 87 HB3 -0.10 0.03 0.15 -0.04 1.99 2.03 1nmwA3 GLU 87 HG2 -0.08 -0.03 -0.03 -0.04 2.34 2.15 1nmwA3 GLU 87 HG3 -0.15 0.01 -0.27 -0.04 2.34 1.89 1nmwA3 LEU 88 H -0.20 0.43 -0.34 -0.55 8.37 7.72 1nmwA3 LEU 88 HA -0.70 0.02 0.44 -0.75 4.35 3.36 1nmwA3 LEU 88 HB2 -0.20 0.20 0.23 -0.04 1.64 1.83 1nmwA3 LEU 88 HB3 -0.43 -0.01 -0.03 -0.04 1.64 1.12 1nmwA3 LEU 88 HG -0.15 0.12 0.10 -0.04 1.64 1.67 1nmwA3 LEU 88 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 1nmwA3 LEU 88 HD23 -0.28 -0.02 -0.00 -0.04 0.89 0.55 1nmwA3 ILE 89 H -0.25 0.46 -0.05 -0.55 8.25 7.86 1nmwA3 ILE 89 HA 0.02 0.03 0.31 -0.75 4.18 3.78 1nmwA3 ILE 89 HB -0.09 0.07 0.07 -0.04 1.89 1.90 1nmwA3 ILE 89 HG12 0.00 -0.06 -0.24 -0.04 1.49 1.15 1nmwA3 ILE 89 HG13 0.08 -0.03 -0.08 -0.04 1.21 1.14 1nmwA3 ILE 89 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.62 1nmwA3 ILE 89 HD13 0.12 0.04 -0.17 -0.04 0.88 0.83 1nmwA3 ASN 90 H -0.19 0.70 -0.29 -0.55 8.53 8.20 1nmwA3 ASN 90 HA -0.06 0.02 0.43 -0.75 4.76 4.40 1nmwA3 ASN 90 HB2 -0.08 0.13 0.09 -0.04 2.88 2.98 1nmwA3 ASN 90 HB3 -0.11 0.03 0.12 -0.04 2.79 2.79 1nmwA3 ASN 90 HD21 -0.06 0.03 -0.11 -0.04 7.03 6.84 1nmwA3 ASN 90 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.60 1nmwA3 GLY 91 H -0.28 0.66 -0.03 -0.55 8.43 8.24 1nmwA3 GLY 91 HA2 -0.10 -0.04 0.39 -0.51 4.01 3.75 1nmwA3 GLY 91 HA3 -0.23 0.09 0.34 -0.51 4.01 3.70 1nmwA3 TYR 92 H -0.48 0.61 -0.32 -0.55 8.29 7.55 1nmwA3 TYR 92 HA -0.12 -0.03 0.32 -0.75 4.56 3.98 1nmwA3 TYR 92 HB2 -0.15 0.15 0.05 -0.04 3.06 3.07 1nmwA3 TYR 92 HB3 -0.19 -0.07 -0.05 -0.04 2.98 2.63 1nmwA3 TYR 92 HD2 -0.25 -0.08 -0.14 -0.04 7.15 6.64 1nmwA3 TYR 92 HE2 -0.81 -0.01 -0.16 -0.04 6.85 5.82 1nmwA3 ILE 93 H 0.02 0.43 -0.33 -0.55 8.25 7.82 1nmwA3 ILE 93 HA 0.08 -0.01 0.36 -0.75 4.18 3.86 1nmwA3 ILE 93 HB 0.01 0.24 0.26 -0.04 1.89 2.36 1nmwA3 ILE 93 HG12 0.09 -0.03 0.01 -0.04 1.49 1.52 1nmwA3 ILE 93 HG13 0.08 0.02 0.03 -0.04 1.21 1.30 1nmwA3 ILE 93 HG23 0.03 -0.04 -0.14 -0.04 0.93 0.74 1nmwA3 ILE 93 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 1nmwA3 GLN 94 H 0.00 0.44 -0.10 -0.55 8.47 8.27 1nmwA3 GLN 94 HA 0.02 0.04 0.39 -0.75 4.36 4.05 1nmwA3 GLN 94 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 1nmwA3 GLN 94 HB3 -0.01 0.06 0.20 -0.04 2.02 2.23 1nmwA3 GLN 94 HG2 0.01 -0.01 -0.10 -0.04 2.40 2.26 1nmwA3 GLN 94 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.32 1nmwA3 GLN 94 HE21 0.01 -0.01 -0.28 -0.04 6.97 6.65 1nmwA3 GLN 94 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 1nmwA3 LYS 95 H 0.02 0.49 0.03 -0.55 8.42 8.41 1nmwA3 LYS 95 HA 0.03 0.01 0.39 -0.75 4.32 4.00 1nmwA3 LYS 95 HB2 0.06 0.15 0.09 -0.04 1.87 2.12 1nmwA3 LYS 95 HB3 0.05 -0.14 0.02 -0.04 1.79 1.68 1nmwA3 LYS 95 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.42 1nmwA3 LYS 95 HG3 0.02 -0.04 0.04 -0.04 1.46 1.43 1nmwA3 LYS 95 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 1nmwA3 LYS 95 HD3 0.00 0.33 0.03 -0.04 1.68 2.01 1nmwA3 LYS 95 HE2 0.08 0.03 -0.09 -0.04 2.99 2.96 1nmwA3 LYS 95 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.91 1nmwA3 ILE 96 H 0.06 0.58 -0.35 -0.55 8.25 7.99 1nmwA3 ILE 96 HA 0.07 0.12 0.37 -0.75 4.18 3.99 1nmwA3 ILE 96 HB 0.10 0.15 0.21 -0.04 1.89 2.31 1nmwA3 ILE 96 HG12 0.07 -0.12 -0.13 -0.04 1.49 1.27 1nmwA3 ILE 96 HG13 0.04 0.01 0.08 -0.04 1.21 1.31 1nmwA3 ILE 96 HG23 0.20 -0.06 -0.13 -0.04 0.93 0.91 1nmwA3 ILE 96 HD13 -0.12 -0.08 -0.20 -0.04 0.88 0.44 1nmwA3 LYS 97 H 0.06 0.67 -0.02 -0.55 8.42 8.58 1nmwA3 LYS 97 HA 0.05 0.02 0.42 -0.75 4.32 4.07 1nmwA3 LYS 97 HB2 0.04 0.14 0.17 -0.04 1.87 2.18 1nmwA3 LYS 97 HB3 0.03 -0.07 0.08 -0.04 1.79 1.80 1nmwA3 LYS 97 HG2 0.05 -0.03 0.06 -0.04 1.46 1.50 1nmwA3 LYS 97 HG3 0.07 0.02 0.09 -0.04 1.46 1.61 1nmwA3 LYS 97 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 1nmwA3 LYS 97 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1nmwA3 LYS 97 HE2 0.04 -0.00 0.02 -0.04 2.99 3.01 1nmwA3 LYS 97 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 1nmwA3 SER 98 H 0.04 0.21 -0.67 -0.55 8.46 7.49 1nmwA3 SER 98 HA 0.02 0.09 0.58 -0.75 4.49 4.42 1nmwA3 SER 98 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 1nmwA3 SER 98 HB3 0.02 0.12 0.07 -0.04 3.93 4.10 1nmwA3 GLY 99 H 0.04 0.38 -0.17 -0.55 8.43 8.14 1nmwA3 GLY 99 HA2 0.04 0.02 0.24 -0.51 4.01 3.81 1nmwA3 GLY 99 HA3 0.03 0.16 0.73 -0.51 4.01 4.42 1nmwA3 GLU 100 H 0.04 0.29 0.01 -0.55 8.60 8.38 1nmwA3 GLU 100 HA 0.03 0.18 0.76 -0.75 4.29 4.51 1nmwA3 GLU 100 HB2 0.03 -0.01 0.03 -0.04 2.09 2.09 1nmwA3 GLU 100 HB3 0.03 0.03 -0.03 -0.04 1.99 1.98 1nmwA3 GLU 100 HG2 0.03 0.08 0.15 -0.04 2.34 2.56 1nmwA3 GLU 100 HG3 0.04 0.02 -0.20 -0.04 2.34 2.17 1nmwA3 GLU 101 H 0.05 0.30 -0.17 -0.55 8.60 8.24 1nmwA3 GLU 101 HA 0.06 0.18 0.88 -0.75 4.29 4.65 1nmwA3 GLU 101 HB2 0.06 -0.11 -0.07 -0.04 2.09 1.93 1nmwA3 GLU 101 HB3 0.07 0.05 -0.00 -0.04 1.99 2.06 1nmwA3 GLU 101 HG2 0.12 -0.01 -0.08 -0.04 2.34 2.33 1nmwA3 GLU 101 HG3 0.11 0.04 -0.04 -0.04 2.34 2.41 1nmwA3 ASP 102 H 0.05 0.22 -0.12 -0.55 8.40 8.00 1nmwA3 ASP 102 HA 0.08 0.13 0.32 -0.75 4.63 4.41 1nmwA3 ASP 102 HB2 0.06 -0.30 -0.07 -0.04 2.71 2.36 1nmwA3 ASP 102 HB3 0.06 0.09 0.08 -0.04 2.70 2.89 1nmwA3 PHE 103 H 0.21 0.19 0.16 -0.55 8.34 8.34 1nmwA3 PHE 103 HA 0.03 0.15 0.44 -0.75 4.62 4.48 1nmwA3 PHE 103 HB2 0.03 0.11 0.09 -0.04 3.15 3.34 1nmwA3 PHE 103 HB3 0.03 -0.06 0.09 -0.04 3.06 3.08 1nmwA3 PHE 103 HD2 0.04 0.05 -0.33 -0.04 7.28 7.01 1nmwA3 PHE 103 HE2 0.07 -0.00 -0.33 -0.04 7.38 7.08 1nmwA3 PHE 103 HZ 0.12 0.12 -0.23 -0.04 7.32 7.29 1nmwA3 GLU 104 H 0.22 0.09 0.01 -0.55 8.60 8.38 1nmwA3 GLU 104 HA 0.20 0.36 0.45 -0.75 4.29 4.54 1nmwA3 GLU 104 HB2 0.06 -0.07 0.05 -0.04 2.09 2.09 1nmwA3 GLU 104 HB3 0.06 0.10 0.05 -0.04 1.99 2.15 1nmwA3 GLU 104 HG2 0.09 -0.08 0.09 -0.04 2.34 2.40 1nmwA3 GLU 104 HG3 0.04 0.05 0.03 -0.04 2.34 2.41 1nmwA3 SER 105 H 0.06 -0.01 -0.37 -0.55 8.46 7.59 1nmwA3 SER 105 HA -0.02 0.09 0.37 -0.75 4.49 4.18 1nmwA3 SER 105 HB2 0.01 0.01 0.03 -0.04 3.95 3.95 1nmwA3 SER 105 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.86 1nmwA3 LEU 106 H -0.00 0.42 -0.39 -0.55 8.37 7.85 1nmwA3 LEU 106 HA -0.02 0.00 0.30 -0.75 4.35 3.88 1nmwA3 LEU 106 HB2 -0.16 0.09 0.21 -0.04 1.64 1.74 1nmwA3 LEU 106 HB3 -0.26 -0.07 -0.10 -0.04 1.64 1.17 1nmwA3 LEU 106 HG -0.00 0.23 -0.26 -0.04 1.64 1.57 1nmwA3 LEU 106 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 1nmwA3 LEU 106 HD23 0.08 -0.07 -0.13 -0.04 0.89 0.73 1nmwA3 ALA 107 H -0.18 0.77 -0.01 -0.55 8.40 8.43 1nmwA3 ALA 107 HA -0.13 -0.06 0.14 -0.75 4.34 3.54 1nmwA3 ALA 107 HB3 0.04 0.03 -0.20 -0.04 1.41 1.24 1nmwA3 SER 108 H -0.02 0.48 -0.53 -0.55 8.46 7.84 1nmwA3 SER 108 HA 0.03 -0.13 0.41 -0.75 4.49 4.05 1nmwA3 SER 108 HB2 -0.04 -0.05 0.20 -0.04 3.95 4.03 1nmwA3 SER 108 HB3 -0.06 0.23 0.21 -0.04 3.93 4.27 1nmwA3 GLN 109 H -0.21 0.50 0.04 -0.55 8.47 8.25 1nmwA3 GLN 109 HA -0.15 -0.00 0.42 -0.75 4.36 3.88 1nmwA3 GLN 109 HB2 -0.76 0.12 0.14 -0.04 2.15 1.61 1nmwA3 GLN 109 HB3 -0.94 -0.07 0.10 -0.04 2.02 1.07 1nmwA3 GLN 109 HG2 -0.16 -0.04 0.05 -0.04 2.40 2.21 1nmwA3 GLN 109 HG3 -0.21 0.02 0.05 -0.04 2.39 2.21 1nmwA3 GLN 109 HE21 -0.12 0.01 -0.00 -0.04 6.97 6.82 1nmwA3 GLN 109 HE22 -0.07 -0.03 0.01 -0.04 7.69 7.55 1nmwA3 PHE 110 H -0.15 0.33 -0.75 -0.55 8.34 7.22 1nmwA3 PHE 110 HA -0.05 0.14 0.80 -0.75 4.62 4.75 1nmwA3 PHE 110 HB2 -0.48 -0.03 -0.24 -0.04 3.15 2.36 1nmwA3 PHE 110 HB3 0.00 -0.09 0.03 -0.04 3.06 2.96 1nmwA3 PHE 110 HD2 -0.33 -0.04 -0.15 -0.04 7.28 6.72 1nmwA3 PHE 110 HE2 -0.05 -0.04 -0.07 -0.04 7.38 7.18 1nmwA3 PHE 110 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.21 1nmwA3 SER 111 H 0.13 0.39 0.09 -0.55 8.46 8.53 1nmwA3 SER 111 HA 0.10 -0.06 0.70 -0.75 4.49 4.48 1nmwA3 SER 111 HB2 0.11 -0.02 0.01 -0.04 3.95 4.00 1nmwA3 SER 111 HB3 0.32 0.11 0.29 -0.04 3.93 4.60 1nmwA3 ASP 112 H 0.03 0.63 0.36 -0.55 8.40 8.87 1nmwA3 ASP 112 HA -0.29 0.11 0.68 -0.75 4.63 4.38 1nmwA3 ASP 112 HB2 -0.06 -0.06 0.04 -0.04 2.71 2.58 1nmwA3 ASP 112 HB3 -0.11 -0.03 0.17 -0.04 2.70 2.68 1nmwA3 CYS 113 H 0.44 0.44 -0.61 -0.55 8.50 8.22 1nmwA3 CYS 113 HA 0.24 0.19 0.57 -0.75 4.58 4.83 1nmwA3 CYS 113 HB2 0.15 0.07 -0.33 -0.04 2.97 2.82 1nmwA3 CYS 113 HB3 0.17 -0.12 -0.04 -0.04 2.97 2.94 1nmwA3 SER 114 H 0.14 0.24 0.15 -0.55 8.46 8.44 1nmwA3 SER 114 HA -0.11 0.11 0.40 -0.75 4.49 4.14 1nmwA3 SER 114 HB2 -0.05 0.06 0.16 -0.04 3.95 4.08 1nmwA3 SER 114 HB3 0.03 0.03 0.15 -0.04 3.93 4.10 1nmwA3 SER 115 H 0.08 -0.03 -1.03 -0.55 8.46 6.93 1nmwA3 SER 115 HA -0.06 0.17 0.31 -0.75 4.49 4.15 1nmwA3 SER 115 HB2 -0.04 -0.11 0.02 -0.04 3.95 3.77 1nmwA3 SER 115 HB3 -0.04 0.04 -0.06 -0.04 3.93 3.83 1nmwA3 ALA 116 H 0.00 0.41 -0.14 -0.55 8.40 8.12 1nmwA3 ALA 116 HA -0.07 0.01 0.38 -0.75 4.34 3.90 1nmwA3 ALA 116 HB3 -0.64 0.10 0.13 -0.04 1.41 0.95 1nmwA3 LYS 117 H -0.25 0.27 -0.54 -0.55 8.42 7.35 1nmwA3 LYS 117 HA -0.20 0.03 0.38 -0.75 4.32 3.78 1nmwA3 LYS 117 HB2 -0.11 0.05 0.10 -0.04 1.87 1.86 1nmwA3 LYS 117 HB3 -0.11 -0.02 0.05 -0.04 1.79 1.67 1nmwA3 LYS 117 HG2 -0.24 0.08 0.13 -0.04 1.46 1.39 1nmwA3 LYS 117 HG3 -0.13 -0.03 0.08 -0.04 1.46 1.33 1nmwA3 LYS 117 HD2 -0.17 -0.01 0.03 -0.04 1.69 1.50 1nmwA3 LYS 117 HD3 -0.21 0.02 0.05 -0.04 1.68 1.50 1nmwA3 LYS 117 HE2 -0.58 -0.07 -0.06 -0.04 2.99 2.23 1nmwA3 LYS 117 HE3 -0.38 -0.04 0.02 -0.04 2.99 2.55 1nmwA3 ALA 118 H -0.08 0.36 -0.17 -0.55 8.40 7.96 1nmwA3 ALA 118 HA -0.04 0.17 0.85 -0.75 4.34 4.56 1nmwA3 ALA 118 HB3 -0.02 -0.03 0.13 -0.04 1.41 1.44 1nmwA3 ARG 119 H -0.07 0.51 -0.49 -0.55 8.46 7.85 1nmwA3 ARG 119 HA -0.02 -0.01 0.30 -0.75 4.34 3.85 1nmwA3 ARG 119 HB2 0.03 -0.17 0.23 -0.04 1.90 1.95 1nmwA3 ARG 119 HB3 -0.01 0.14 0.13 -0.04 1.80 2.02 1nmwA3 ARG 119 HG2 -0.03 0.08 -0.08 -0.04 1.67 1.59 1nmwA3 ARG 119 HG3 -0.02 -0.11 -0.71 -0.04 1.67 0.79 1nmwA3 ARG 119 HD2 -0.00 -0.00 -0.13 -0.04 3.22 3.05 1nmwA3 ARG 119 HD3 0.01 -0.14 -0.16 -0.04 3.22 2.89 1nmwA3 GLY 120 H -0.02 0.55 -0.54 -0.55 8.43 7.87 1nmwA3 GLY 120 HA2 -0.05 -0.02 0.31 -0.51 4.01 3.74 1nmwA3 GLY 120 HA3 0.13 0.12 0.60 -0.51 4.01 4.36 1nmwA3 ASP 121 H 0.04 0.50 -0.56 -0.55 8.40 7.83 1nmwA3 ASP 121 HA 0.06 -0.07 0.40 -0.75 4.63 4.27 1nmwA3 ASP 121 HB2 0.03 -0.00 0.09 -0.04 2.71 2.79 1nmwA3 ASP 121 HB3 0.02 0.15 0.16 -0.04 2.70 2.98 1nmwA3 LEU 122 H 0.14 0.44 0.31 -0.55 8.37 8.72 1nmwA3 LEU 122 HA 0.05 0.15 0.87 -0.75 4.35 4.67 1nmwA3 LEU 122 HB2 0.19 0.13 0.20 -0.04 1.64 2.12 1nmwA3 LEU 122 HB3 0.03 -0.06 0.20 -0.04 1.64 1.77 1nmwA3 LEU 122 HG 0.02 0.21 -0.00 -0.04 1.64 1.82 1nmwA3 LEU 122 HD13 0.04 -0.04 -0.05 -0.04 0.93 0.84 1nmwA3 LEU 122 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 1nmwA3 GLY 123 H 0.09 -0.01 -0.23 -0.55 8.43 7.74 1nmwA3 GLY 123 HA2 0.06 -0.02 0.29 -0.51 4.01 3.83 1nmwA3 GLY 123 HA3 0.08 0.11 0.29 -0.51 4.01 3.97 1nmwA3 ALA 124 H 0.03 0.08 0.11 -0.55 8.40 8.07 1nmwA3 ALA 124 HA -0.14 0.19 0.34 -0.75 4.34 3.98 1nmwA3 ALA 124 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.26 1nmwA3 PHE 125 H -0.62 0.72 0.44 -0.55 8.34 8.33 1nmwA3 PHE 125 HA 0.06 0.20 0.93 -0.75 4.62 5.05 1nmwA3 PHE 125 HB2 0.09 -0.11 0.13 -0.04 3.15 3.22 1nmwA3 PHE 125 HB3 0.07 0.12 -0.02 -0.04 3.06 3.19 1nmwA3 PHE 125 HD2 0.17 0.19 -0.18 -0.04 7.28 7.42 1nmwA3 PHE 125 HE2 0.34 -0.05 -0.05 -0.04 7.38 7.57 1nmwA3 PHE 125 HZ 0.29 -0.04 -0.17 -0.04 7.32 7.36 1nmwA3 SER 126 H 0.31 0.16 0.18 -0.55 8.46 8.56 1nmwA3 SER 126 HA 0.22 0.26 1.14 -0.75 4.49 5.35 1nmwA3 SER 126 HB2 0.12 -0.09 0.12 -0.04 3.95 4.06 1nmwA3 SER 126 HB3 0.11 0.12 0.05 -0.04 3.93 4.16 1nmwA3 ARG 127 H 0.30 0.33 0.15 -0.55 8.46 8.68 1nmwA3 ARG 127 HA -0.09 -0.10 0.37 -0.75 4.34 3.77 1nmwA3 ARG 127 HB2 -0.60 -0.03 0.04 -0.04 1.90 1.27 1nmwA3 ARG 127 HB3 -0.69 0.13 0.11 -0.04 1.80 1.31 1nmwA3 ARG 127 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.62 1nmwA3 ARG 127 HG3 -0.12 -0.03 -0.16 -0.04 1.67 1.33 1nmwA3 ARG 127 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.07 1nmwA3 ARG 127 HD3 0.06 0.13 -0.01 -0.04 3.22 3.36 1nmwA3 GLY 128 H -0.05 0.07 0.17 -0.55 8.43 8.06 1nmwA3 GLY 128 HA2 -0.03 -0.00 0.34 -0.51 4.01 3.81 1nmwA3 GLY 128 HA3 -0.02 0.23 0.80 -0.51 4.01 4.51 1nmwA3 GLN 129 H 0.05 0.29 -0.07 -0.55 8.47 8.20 1nmwA3 GLN 129 HA -0.01 0.14 0.67 -0.75 4.36 4.41 1nmwA3 GLN 129 HB2 0.08 0.20 0.13 -0.04 2.15 2.52 1nmwA3 GLN 129 HB3 0.00 -0.06 0.01 -0.04 2.02 1.93 1nmwA3 GLN 129 HG2 -0.01 -0.00 0.10 -0.04 2.40 2.45 1nmwA3 GLN 129 HG3 0.03 0.01 0.04 -0.04 2.39 2.43 1nmwA3 GLN 129 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 1nmwA3 GLN 129 HE22 0.03 0.01 0.00 -0.04 7.69 7.70 1nmwA3 MET 130 H -0.03 -0.03 0.01 -0.55 8.47 7.87 1nmwA3 MET 130 HA -0.26 0.18 0.65 -0.75 4.52 4.34 1nmwA3 MET 130 HB2 0.07 -0.02 -0.08 -0.04 2.15 2.09 1nmwA3 MET 130 HB3 -0.75 -0.03 0.06 -0.04 2.03 1.27 1nmwA3 MET 130 HG2 -0.13 -0.05 -0.02 -0.04 2.63 2.39 1nmwA3 MET 130 HG3 -0.75 0.06 -0.10 -0.04 2.56 1.73 1nmwA3 MET 130 HE3 -0.53 0.01 -0.06 -0.04 2.10 1.48 1nmwA3 GLN 131 H -0.27 0.09 0.09 -0.55 8.47 7.83 1nmwA3 GLN 131 HA -0.06 0.15 0.36 -0.75 4.36 4.05 1nmwA3 GLN 131 HB2 -0.01 -0.10 0.00 -0.04 2.15 2.00 1nmwA3 GLN 131 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 1nmwA3 GLN 131 HG2 -0.17 0.09 0.06 -0.04 2.40 2.35 1nmwA3 GLN 131 HG3 -0.33 0.00 0.06 -0.04 2.39 2.09 1nmwA3 GLN 131 HE21 -0.09 0.08 0.05 -0.04 6.97 6.97 1nmwA3 GLN 131 HE22 -0.10 -0.16 0.06 -0.04 7.69 7.45 1nmwA3 LYS 132 H -0.01 0.17 0.16 -0.55 8.42 8.18 1nmwA3 LYS 132 HA -0.00 0.10 0.37 -0.75 4.32 4.04 1nmwA3 LYS 132 HB2 0.00 -0.02 0.19 -0.04 1.87 2.01 1nmwA3 LYS 132 HB3 0.00 0.04 0.01 -0.04 1.79 1.80 1nmwA3 LYS 132 HG2 -0.01 0.04 0.06 -0.04 1.46 1.50 1nmwA3 LYS 132 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 1nmwA3 LYS 132 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 1nmwA3 LYS 132 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 1nmwA3 LYS 132 HE2 -0.01 0.02 0.05 -0.04 2.99 3.01 1nmwA3 LYS 132 HE3 -0.01 -0.04 0.06 -0.04 2.99 2.96 1nmwA3 PRO 133 HA 0.03 0.10 0.33 -0.51 4.44 4.39 1nmwA3 PRO 133 HB2 0.05 0.06 -0.11 -0.04 2.28 2.23 1nmwA3 PRO 133 HB3 0.04 0.08 0.07 -0.04 2.02 2.17 1nmwA3 PRO 133 HG2 0.03 -0.03 -0.09 -0.04 2.03 1.89 1nmwA3 PRO 133 HG3 0.03 0.14 0.02 -0.04 2.03 2.18 1nmwA3 PRO 133 HD2 0.01 -0.08 0.04 -0.04 3.68 3.61 1nmwA3 PRO 133 HD3 0.02 0.19 0.12 -0.04 3.65 3.93 1nmwA3 PHE 134 H 0.14 0.06 -0.85 -0.55 8.34 7.13 1nmwA3 PHE 134 HA -0.01 0.07 0.33 -0.75 4.62 4.26 1nmwA3 PHE 134 HB2 -0.13 -0.12 -0.01 -0.04 3.15 2.86 1nmwA3 PHE 134 HB3 -0.07 0.08 0.00 -0.04 3.06 3.03 1nmwA3 PHE 134 HD2 -0.14 -0.00 -0.22 -0.04 7.28 6.88 1nmwA3 PHE 134 HE2 -0.26 0.02 -0.20 -0.04 7.38 6.91 1nmwA3 PHE 134 HZ 0.29 0.05 -0.27 -0.04 7.32 7.35 1nmwA3 GLU 135 H 0.20 0.68 -0.07 -0.55 8.60 8.86 1nmwA3 GLU 135 HA 0.32 -0.00 0.28 -0.75 4.29 4.13 1nmwA3 GLU 135 HB2 0.04 -0.11 0.04 -0.04 2.09 2.02 1nmwA3 GLU 135 HB3 -0.04 0.13 0.08 -0.04 1.99 2.13 1nmwA3 GLU 135 HG2 -0.84 0.04 -0.02 -0.04 2.34 1.48 1nmwA3 GLU 135 HG3 -0.39 -0.28 0.08 -0.04 2.34 1.71 1nmwA3 ASP 136 H 0.03 0.50 -0.26 -0.55 8.40 8.13 1nmwA3 ASP 136 HA 0.04 0.09 0.30 -0.75 4.63 4.30 1nmwA3 ASP 136 HB2 0.01 0.07 0.04 -0.04 2.71 2.79 1nmwA3 ASP 136 HB3 0.03 -0.01 0.03 -0.04 2.70 2.71 1nmwA3 ALA 137 H 0.02 0.44 -0.14 -0.55 8.40 8.17 1nmwA3 ALA 137 HA 0.02 0.03 0.33 -0.75 4.34 3.96 1nmwA3 ALA 137 HB3 -0.05 0.04 0.10 -0.04 1.41 1.47 1nmwA3 SER 138 H -0.02 0.73 -0.20 -0.55 8.46 8.42 1nmwA3 SER 138 HA -0.02 -0.05 0.28 -0.75 4.49 3.95 1nmwA3 SER 138 HB2 0.09 0.20 -0.02 -0.04 3.95 4.18 1nmwA3 SER 138 HB3 0.41 0.03 -0.12 -0.04 3.93 4.21 1nmwA3 PHE 139 H 0.44 0.81 -0.03 -0.55 8.34 9.00 1nmwA3 PHE 139 HA 0.00 -0.02 0.39 -0.75 4.62 4.24 1nmwA3 PHE 139 HB2 0.04 0.11 0.12 -0.04 3.15 3.37 1nmwA3 PHE 139 HB3 0.02 0.15 0.11 -0.04 3.06 3.30 1nmwA3 PHE 139 HD2 0.07 0.07 0.02 -0.04 7.28 7.40 1nmwA3 PHE 139 HE2 0.13 0.12 -0.10 -0.04 7.38 7.49 1nmwA3 PHE 139 HZ 0.03 -0.14 -0.07 -0.04 7.32 7.09 1nmwA3 ALA 140 H 0.11 0.12 -0.79 -0.55 8.40 7.29 1nmwA3 ALA 140 HA 0.06 0.16 0.77 -0.75 4.34 4.57 1nmwA3 ALA 140 HB3 0.04 -0.06 0.02 -0.04 1.41 1.38 1nmwA3 LEU 141 H 0.01 0.31 -0.15 -0.55 8.37 8.00 1nmwA3 LEU 141 HA -0.00 0.02 0.65 -0.75 4.35 4.26 1nmwA3 LEU 141 HB2 -0.03 0.06 0.04 -0.04 1.64 1.67 1nmwA3 LEU 141 HB3 -0.02 -0.10 -0.06 -0.04 1.64 1.41 1nmwA3 LEU 141 HG -0.00 0.08 -0.10 -0.04 1.64 1.58 1nmwA3 LEU 141 HD13 -0.03 -0.10 -0.32 -0.04 0.93 0.44 1nmwA3 LEU 141 HD23 0.00 -0.05 -0.39 -0.04 0.89 0.40 1nmwA3 ARG 142 H -0.02 0.02 0.12 -0.55 8.46 8.03 1nmwA3 ARG 142 HA -0.04 0.24 0.72 -0.75 4.34 4.51 1nmwA3 ARG 142 HB2 -0.01 0.02 0.07 -0.04 1.90 1.93 1nmwA3 ARG 142 HB3 -0.02 0.05 -0.03 -0.04 1.80 1.75 1nmwA3 ARG 142 HG2 -0.03 -0.18 0.14 -0.04 1.67 1.57 1nmwA3 ARG 142 HG3 -0.02 0.09 0.02 -0.04 1.67 1.71 1nmwA3 ARG 142 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 1nmwA3 ARG 142 HD3 -0.01 0.01 0.02 -0.04 3.22 3.19 1nmwA3 THR 143 H -0.04 0.12 0.10 -0.55 8.28 7.91 1nmwA3 THR 143 HA -0.06 0.06 0.27 -0.75 4.39 3.91 1nmwA3 THR 143 HB -0.03 -0.03 0.17 -0.04 4.32 4.39 1nmwA3 THR 143 HG23 -0.04 0.05 -0.01 -0.04 1.22 1.18 1nmwA3 GLY 144 H -0.05 0.76 0.39 -0.55 8.43 8.98 1nmwA3 GLY 144 HA2 -0.04 -0.03 0.42 -0.51 4.01 3.85 1nmwA3 GLY 144 HA3 -0.02 0.09 0.73 -0.51 4.01 4.29 1nmwA3 GLU 145 H -0.03 0.45 -0.36 -0.55 8.60 8.11 1nmwA3 GLU 145 HA -0.00 0.08 0.53 -0.75 4.29 4.15 1nmwA3 GLU 145 HB2 -0.02 0.10 0.11 -0.04 2.09 2.24 1nmwA3 GLU 145 HB3 -0.01 0.01 0.00 -0.04 1.99 1.95 1nmwA3 GLU 145 HG2 0.00 0.02 0.09 -0.04 2.34 2.41 1nmwA3 GLU 145 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.29 1nmwA3 MET 146 H 0.02 0.17 0.22 -0.55 8.47 8.32 1nmwA3 MET 146 HA -0.01 0.24 1.14 -0.75 4.52 5.14 1nmwA3 MET 146 HB2 0.07 -0.01 -0.07 -0.04 2.15 2.10 1nmwA3 MET 146 HB3 0.08 -0.06 0.07 -0.04 2.03 2.08 1nmwA3 MET 146 HG2 0.13 0.15 0.12 -0.04 2.63 2.99 1nmwA3 MET 146 HG3 0.28 -0.12 -0.12 -0.04 2.56 2.57 1nmwA3 MET 146 HE3 0.29 -0.02 -0.07 -0.04 2.10 2.26 1nmwA3 SER 147 H 0.02 0.68 0.32 -0.55 8.46 8.94 1nmwA3 SER 147 HA 0.02 0.10 0.66 -0.75 4.49 4.51 1nmwA3 SER 147 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 1nmwA3 SER 147 HB3 -0.05 -0.01 0.04 -0.04 3.93 3.87 1nmwA3 GLY 148 H 0.03 0.07 0.15 -0.55 8.43 8.13 1nmwA3 GLY 148 HA2 0.05 0.12 0.46 -0.51 4.01 4.13 1nmwA3 GLY 148 HA3 0.05 0.02 0.33 -0.51 4.01 3.90 1nmwA3 PRO 149 HA -0.04 0.05 0.33 -0.51 4.44 4.27 1nmwA3 PRO 149 HB2 0.06 -0.01 0.13 -0.04 2.28 2.41 1nmwA3 PRO 149 HB3 -0.15 -0.02 0.03 -0.04 2.02 1.84 1nmwA3 PRO 149 HG2 0.04 0.02 0.07 -0.04 2.03 2.13 1nmwA3 PRO 149 HG3 -0.01 0.05 0.03 -0.04 2.03 2.07 1nmwA3 PRO 149 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 1nmwA3 PRO 149 HD3 0.03 0.16 0.18 -0.04 3.65 3.98 1nmwA3 VAL 150 H -0.01 0.48 0.38 -0.55 8.24 8.54 1nmwA3 VAL 150 HA 0.12 0.15 0.92 -0.75 4.13 4.57 1nmwA3 VAL 150 HB 0.07 -0.10 0.14 -0.04 2.12 2.18 1nmwA3 VAL 150 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.81 1nmwA3 VAL 150 HG23 0.04 0.05 -0.11 -0.04 0.95 0.88 1nmwA3 PHE 151 H 0.41 0.21 0.12 -0.55 8.34 8.52 1nmwA3 PHE 151 HA 0.14 0.21 0.62 -0.75 4.62 4.83 1nmwA3 PHE 151 HB2 0.05 -0.01 0.14 -0.04 3.15 3.29 1nmwA3 PHE 151 HB3 0.09 0.03 -0.05 -0.04 3.06 3.09 1nmwA3 PHE 151 HD2 0.07 0.03 -0.04 -0.04 7.28 7.30 1nmwA3 PHE 151 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.30 1nmwA3 PHE 151 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1nmwA3 THR 152 H 0.15 1.01 0.43 -0.55 8.28 9.32 1nmwA3 THR 152 HA 0.06 0.20 0.82 -0.75 4.39 4.71 1nmwA3 THR 152 HB -0.08 -0.08 0.13 -0.04 4.32 4.24 1nmwA3 THR 152 HG23 -0.11 0.08 -0.32 -0.04 1.22 0.82 1nmwA3 ASP 153 H 0.00 0.15 0.14 -0.55 8.40 8.15 1nmwA3 ASP 153 HA 0.04 0.10 0.37 -0.75 4.63 4.38 1nmwA3 ASP 153 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 1nmwA3 ASP 153 HB3 0.00 0.05 0.16 -0.04 2.70 2.88 1nmwA3 SER 154 H 0.01 -0.00 -0.26 -0.55 8.46 7.67 1nmwA3 SER 154 HA -0.01 0.08 0.50 -0.75 4.49 4.30 1nmwA3 SER 154 HB2 0.10 0.03 -0.07 -0.04 3.95 3.97 1nmwA3 SER 154 HB3 0.07 0.05 0.08 -0.04 3.93 4.08 1nmwA3 GLY 155 H 0.09 0.02 -0.16 -0.55 8.43 7.84 1nmwA3 GLY 155 HA2 -0.21 0.06 0.26 -0.51 4.01 3.62 1nmwA3 GLY 155 HA3 -0.29 0.12 0.56 -0.51 4.01 3.89 1nmwA3 ILE 156 H -0.00 0.55 0.16 -0.55 8.25 8.40 1nmwA3 ILE 156 HA -0.16 0.33 0.75 -0.75 4.18 4.34 1nmwA3 ILE 156 HB -0.12 0.03 -0.00 -0.04 1.89 1.75 1nmwA3 ILE 156 HG12 -0.76 0.00 -0.15 -0.04 1.49 0.54 1nmwA3 ILE 156 HG13 0.09 0.06 0.04 -0.04 1.21 1.35 1nmwA3 ILE 156 HG23 -0.42 0.00 -0.13 -0.04 0.93 0.35 1nmwA3 ILE 156 HD13 -0.14 -0.01 -0.10 -0.04 0.88 0.59 1nmwA3 HIS 157 H 0.07 0.43 0.35 -0.55 8.41 8.72 1nmwA3 HIS 157 HA 0.08 0.44 1.02 -0.75 4.63 5.43 1nmwA3 HIS 157 HB2 0.03 0.02 -0.01 -0.04 3.26 3.26 1nmwA3 HIS 157 HB3 0.04 -0.02 -0.17 -0.04 3.20 3.01 1nmwA3 HIS 157 HD2 -0.03 0.08 -0.85 -0.04 6.97 6.13 1nmwA3 HIS 157 HE1 -0.00 0.00 -0.12 -0.04 7.75 7.59 1nmwA3 ILE 158 H 0.25 0.29 0.22 -0.55 8.25 8.46 1nmwA3 ILE 158 HA 0.14 0.31 0.90 -0.75 4.18 4.78 1nmwA3 ILE 158 HB 0.19 -0.08 0.12 -0.04 1.89 2.08 1nmwA3 ILE 158 HG12 0.10 0.17 -0.12 -0.04 1.49 1.60 1nmwA3 ILE 158 HG13 0.07 -0.13 -0.29 -0.04 1.21 0.83 1nmwA3 ILE 158 HG23 0.42 0.03 -0.19 -0.04 0.93 1.16 1nmwA3 ILE 158 HD13 0.08 -0.03 -0.05 -0.04 0.88 0.84 1nmwA3 ILE 159 H 0.08 0.26 0.16 -0.55 8.25 8.20 1nmwA3 ILE 159 HA 0.12 0.30 1.02 -0.75 4.18 4.86 1nmwA3 ILE 159 HB -0.16 -0.03 0.04 -0.04 1.89 1.70 1nmwA3 ILE 159 HG12 -1.49 0.01 -0.16 -0.04 1.49 -0.20 1nmwA3 ILE 159 HG13 -0.18 -0.10 -0.41 -0.04 1.21 0.49 1nmwA3 ILE 159 HG23 -0.22 -0.00 -0.18 -0.04 0.93 0.48 1nmwA3 ILE 159 HD13 -0.69 0.00 -0.07 -0.04 0.88 0.08 1nmwA3 LEU 160 H -0.08 0.54 0.28 -0.55 8.37 8.57 1nmwA3 LEU 160 HA -0.12 0.33 1.00 -0.75 4.35 4.80 1nmwA3 LEU 160 HB2 -0.56 0.05 -0.11 -0.04 1.64 0.98 1nmwA3 LEU 160 HB3 -0.96 -0.04 0.01 -0.04 1.64 0.61 1nmwA3 LEU 160 HG -0.30 -0.14 -0.32 -0.04 1.64 0.84 1nmwA3 LEU 160 HD13 -0.12 0.12 -0.17 -0.04 0.93 0.72 1nmwA3 LEU 160 HD23 -0.50 -0.02 -0.09 -0.04 0.89 0.23 1nmwA3 ARG 161 H -0.08 0.60 0.17 -0.55 8.46 8.60 1nmwA3 ARG 161 HA -0.06 0.02 0.68 -0.75 4.34 4.23 1nmwA3 ARG 161 HB2 -0.06 0.05 -0.02 -0.04 1.90 1.83 1nmwA3 ARG 161 HB3 -0.07 0.17 -0.02 -0.04 1.80 1.84 1nmwA3 ARG 161 HG2 -0.11 -0.11 -0.14 -0.04 1.67 1.27 1nmwA3 ARG 161 HG3 -0.13 0.11 -0.14 -0.04 1.67 1.48 1nmwA3 ARG 161 HD2 -0.09 0.43 -0.31 -0.04 3.22 3.21 1nmwA3 ARG 161 HD3 -0.08 -0.16 -0.79 -0.04 3.22 2.15 1nmwA3 THR 162 H -0.07 0.60 0.45 -0.55 8.28 8.71 1nmwA3 THR 162 HA -0.06 0.14 0.86 -0.75 4.39 4.57 1nmwA3 THR 162 HB -0.04 -0.02 0.02 -0.04 4.32 4.23 1nmwA3 THR 162 HG23 -0.06 -0.02 -0.15 -0.04 1.22 0.95 1nmwA3 GLU 163 H -0.09 0.39 0.21 -0.55 8.60 8.56 1nmwA3 GLU 163 HA -0.07 0.27 0.64 -0.75 4.29 4.37 1nmwA3 GLU 163 HB2 -0.08 -0.09 0.08 -0.04 2.09 1.96 1nmwA3 GLU 163 HB3 -0.07 0.05 0.09 -0.04 1.99 2.02 1nmwA3 GLU 163 HG2 -0.05 0.03 -0.68 -0.04 2.34 1.60 1nmwA3 GLU 163 HG3 -0.04 -0.03 -0.09 -0.04 2.34 2.14