============================================================================= 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 52.236 1.058 -1.481 -99.200 -91.000 HIS 15 0.900 64.405 -1.153 6.240 -99.200 -91.000 TRP 24 1.040 58.835 -2.582 -9.726 -99.200 -91.000 TRP6 24 1.020 57.953 -1.886 -11.800 -99.200 -91.000 TYR 43 0.840 60.315 10.243 -2.001 -99.200 -91.000 PHE 54 1.000 52.354 8.988 -1.625 -99.200 -91.000 PHE 61 1.000 61.383 10.213 -5.899 -99.200 -91.000 PHE 76 1.000 43.652 -0.906 -0.226 -99.200 -91.000 PHE 85 1.000 48.872 -0.057 2.242 -99.200 -91.000 PHE 90 1.000 39.942 -0.144 4.755 -99.200 -91.000 PHE 102 1.000 60.271 2.484 10.083 -99.200 -91.000 HIS 108 0.900 55.763 -0.460 1.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmwA1 GLY 50 HA2 0.01 -0.12 0.20 -0.51 4.01 3.58 1nmwA1 GLY 50 HA3 -0.01 -0.06 0.12 -0.51 4.01 3.56 1nmwA1 GLU 51 H 0.02 0.06 -0.02 -0.55 8.60 8.11 1nmwA1 GLU 51 HA 0.04 0.21 0.77 -0.75 4.29 4.56 1nmwA1 GLU 51 HB2 0.08 -0.10 0.08 -0.04 2.09 2.10 1nmwA1 GLU 51 HB3 0.22 -0.01 0.08 -0.04 1.99 2.23 1nmwA1 GLU 51 HG2 0.20 -0.04 0.00 -0.04 2.34 2.47 1nmwA1 GLU 51 HG3 0.07 0.42 -0.06 -0.04 2.34 2.73 1nmwA1 PRO 52 HA 0.03 0.07 0.42 -0.51 4.44 4.45 1nmwA1 PRO 52 HB2 -0.01 -0.14 0.20 -0.04 2.28 2.29 1nmwA1 PRO 52 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1nmwA1 PRO 52 HG2 -0.18 0.05 -0.09 -0.04 2.03 1.76 1nmwA1 PRO 52 HG3 -0.11 0.03 0.06 -0.04 2.03 1.96 1nmwA1 PRO 52 HD2 -0.14 0.20 0.10 -0.04 3.68 3.80 1nmwA1 PRO 52 HD3 -0.06 0.12 -0.06 -0.04 3.65 3.62 1nmwA1 ALA 53 H 0.04 0.12 0.19 -0.55 8.40 8.21 1nmwA1 ALA 53 HA 0.11 0.17 0.65 -0.75 4.34 4.51 1nmwA1 ALA 53 HB3 0.04 0.01 0.12 -0.04 1.41 1.53 1nmwA1 ARG 54 H 0.04 0.11 -0.09 -0.55 8.46 7.97 1nmwA1 ARG 54 HA 0.15 0.15 0.79 -0.75 4.34 4.68 1nmwA1 ARG 54 HB2 0.04 -0.00 -0.15 -0.04 1.90 1.75 1nmwA1 ARG 54 HB3 0.01 -0.13 -0.17 -0.04 1.80 1.47 1nmwA1 ARG 54 HG2 -0.05 -0.11 -0.30 -0.04 1.67 1.17 1nmwA1 ARG 54 HG3 -0.11 0.09 -0.19 -0.04 1.67 1.42 1nmwA1 ARG 54 HD2 0.01 0.05 -0.52 -0.04 3.22 2.72 1nmwA1 ARG 54 HD3 0.04 -0.13 -0.64 -0.04 3.22 2.45 1nmwA1 VAL 55 H -0.36 0.53 0.29 -0.55 8.24 8.14 1nmwA1 VAL 55 HA -0.26 0.10 0.68 -0.75 4.13 3.89 1nmwA1 VAL 55 HB -0.43 -0.06 0.06 -0.04 2.12 1.65 1nmwA1 VAL 55 HG13 -0.51 0.08 -0.13 -0.04 0.97 0.36 1nmwA1 VAL 55 HG23 -1.18 0.02 -0.21 -0.04 0.95 -0.47 1nmwA1 ARG 56 H -0.20 0.09 0.19 -0.55 8.46 7.99 1nmwA1 ARG 56 HA -0.07 0.40 0.73 -0.75 4.34 4.65 1nmwA1 ARG 56 HB2 -0.05 0.03 -0.04 -0.04 1.90 1.81 1nmwA1 ARG 56 HB3 -0.04 -0.19 0.10 -0.04 1.80 1.63 1nmwA1 ARG 56 HG2 0.03 0.00 -0.18 -0.04 1.67 1.49 1nmwA1 ARG 56 HG3 0.08 0.11 -0.24 -0.04 1.67 1.58 1nmwA1 ARG 56 HD2 0.04 0.05 -0.06 -0.04 3.22 3.20 1nmwA1 ARG 56 HD3 0.03 -0.10 -0.09 -0.04 3.22 3.02 1nmwA1 CYS 57 H 0.31 0.49 0.21 -0.55 8.50 8.96 1nmwA1 CYS 57 HA 0.09 0.12 0.92 -0.75 4.58 4.95 1nmwA1 CYS 57 HB2 0.77 -0.06 -0.08 -0.04 2.97 3.56 1nmwA1 CYS 57 HB3 0.23 0.06 0.05 -0.04 2.97 3.27 1nmwA1 SER 58 H 0.06 0.63 0.33 -0.55 8.46 8.93 1nmwA1 SER 58 HA 0.25 0.16 0.82 -0.75 4.49 4.96 1nmwA1 SER 58 HB2 0.00 0.03 -0.17 -0.04 3.95 3.78 1nmwA1 SER 58 HB3 0.17 0.03 -0.15 -0.04 3.93 3.94 1nmwA1 HIS 59 H 0.36 0.41 0.09 -0.55 8.41 8.72 1nmwA1 HIS 59 HA 0.32 0.49 0.98 -0.75 4.63 5.67 1nmwA1 HIS 59 HB2 0.34 -0.02 -0.18 -0.04 3.26 3.36 1nmwA1 HIS 59 HB3 0.48 -0.03 -0.36 -0.04 3.20 3.25 1nmwA1 HIS 59 HD2 0.49 -0.01 -0.35 -0.04 6.97 7.05 1nmwA1 HIS 59 HE1 0.04 -0.06 -0.06 -0.04 7.75 7.63 1nmwA1 LEU 60 H 0.41 0.49 0.27 -0.55 8.37 8.99 1nmwA1 LEU 60 HA -0.20 0.13 0.94 -0.75 4.35 4.46 1nmwA1 LEU 60 HB2 -0.45 0.03 -0.04 -0.04 1.64 1.13 1nmwA1 LEU 60 HB3 0.03 -0.04 0.13 -0.04 1.64 1.71 1nmwA1 LEU 60 HG -0.29 0.00 -0.04 -0.04 1.64 1.27 1nmwA1 LEU 60 HD13 -0.58 0.00 -0.16 -0.04 0.93 0.16 1nmwA1 LEU 60 HD23 0.02 0.02 -0.31 -0.04 0.89 0.57 1nmwA1 LEU 61 H -0.24 0.11 0.13 -0.55 8.37 7.82 1nmwA1 LEU 61 HA -0.62 0.19 0.74 -0.75 4.35 3.91 1nmwA1 LEU 61 HB2 -0.26 0.02 -0.05 -0.04 1.64 1.32 1nmwA1 LEU 61 HB3 -0.10 -0.15 0.14 -0.04 1.64 1.50 1nmwA1 LEU 61 HG -0.02 -0.05 -0.29 -0.04 1.64 1.23 1nmwA1 LEU 61 HD13 -0.26 -0.02 -0.32 -0.04 0.93 0.29 1nmwA1 LEU 61 HD23 0.20 0.01 -0.12 -0.04 0.89 0.94 1nmwA1 VAL 62 H -0.19 0.44 0.10 -0.55 8.24 8.04 1nmwA1 VAL 62 HA 0.02 0.15 0.89 -0.75 4.13 4.43 1nmwA1 VAL 62 HB -0.01 -0.03 0.21 -0.04 2.12 2.25 1nmwA1 VAL 62 HG13 0.03 0.07 0.04 -0.04 0.97 1.07 1nmwA1 VAL 62 HG23 0.09 0.07 -0.25 -0.04 0.95 0.82 1nmwA1 LYS 63 H 0.04 0.09 -0.03 -0.55 8.42 7.97 1nmwA1 LYS 63 HA 0.12 0.01 0.50 -0.75 4.32 4.20 1nmwA1 LYS 63 HB2 0.00 0.03 0.01 -0.04 1.87 1.87 1nmwA1 LYS 63 HB3 0.02 0.36 0.20 -0.04 1.79 2.32 1nmwA1 LYS 63 HG2 0.06 -0.10 -0.05 -0.04 1.46 1.33 1nmwA1 LYS 63 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.42 1nmwA1 LYS 63 HD2 0.06 -0.04 -0.19 -0.04 1.69 1.48 1nmwA1 LYS 63 HD3 0.03 -0.06 -0.14 -0.04 1.68 1.48 1nmwA1 LYS 63 HE2 0.05 0.32 -0.03 -0.04 2.99 3.30 1nmwA1 LYS 63 HE3 0.03 0.16 0.14 -0.04 2.99 3.28 1nmwA1 HIS 64 H -0.24 0.21 0.26 -0.55 8.41 8.10 1nmwA1 HIS 64 HA 0.03 0.25 0.85 -0.75 4.63 5.01 1nmwA1 HIS 64 HB2 0.06 -0.14 0.23 -0.04 3.26 3.36 1nmwA1 HIS 64 HB3 0.04 0.06 -0.11 -0.04 3.20 3.15 1nmwA1 HIS 64 HD2 0.06 -0.07 0.03 -0.04 6.97 6.95 1nmwA1 HIS 64 HE1 0.12 0.17 -0.35 -0.04 7.75 7.65 1nmwA1 SER 65 H 0.15 0.62 -0.09 -0.55 8.46 8.60 1nmwA1 SER 65 HA 0.02 0.40 0.44 -0.75 4.49 4.60 1nmwA1 SER 65 HB2 0.04 0.10 0.04 -0.04 3.95 4.10 1nmwA1 SER 65 HB3 0.06 -0.11 -0.48 -0.04 3.93 3.36 1nmwA1 GLN 66 H 0.29 -0.04 -0.26 -0.55 8.47 7.92 1nmwA1 GLN 66 HA 0.06 0.25 0.66 -0.75 4.36 4.58 1nmwA1 GLN 66 HB2 0.41 -0.10 0.00 -0.04 2.15 2.43 1nmwA1 GLN 66 HB3 0.17 0.05 0.11 -0.04 2.02 2.31 1nmwA1 GLN 66 HG2 0.08 0.10 -0.02 -0.04 2.40 2.52 1nmwA1 GLN 66 HG3 0.12 -0.11 -0.10 -0.04 2.39 2.26 1nmwA1 GLN 66 HE21 0.10 0.06 0.00 -0.04 6.97 7.09 1nmwA1 GLN 66 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 1nmwA1 SER 67 H -0.34 0.26 -0.63 -0.55 8.46 7.21 1nmwA1 SER 67 HA -0.34 0.04 0.36 -0.75 4.49 3.79 1nmwA1 SER 67 HB2 -0.66 -0.26 0.17 -0.04 3.95 3.16 1nmwA1 SER 67 HB3 -0.25 0.24 0.08 -0.04 3.93 3.95 1nmwA1 ARG 68 H -0.03 0.39 0.23 -0.55 8.46 8.50 1nmwA1 ARG 68 HA -0.00 0.07 0.39 -0.75 4.34 4.04 1nmwA1 ARG 68 HB2 0.01 -0.03 0.12 -0.04 1.90 1.96 1nmwA1 ARG 68 HB3 0.02 -0.04 0.21 -0.04 1.80 1.95 1nmwA1 ARG 68 HG2 0.02 -0.24 -0.05 -0.04 1.67 1.36 1nmwA1 ARG 68 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 1nmwA1 ARG 68 HD2 0.01 0.09 -0.57 -0.04 3.22 2.71 1nmwA1 ARG 68 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.07 1nmwA1 ARG 69 H -0.03 0.04 -0.45 -0.55 8.46 7.47 1nmwA1 ARG 69 HA -0.00 0.22 0.59 -0.75 4.34 4.39 1nmwA1 ARG 69 HB2 0.01 0.09 -0.10 -0.04 1.90 1.85 1nmwA1 ARG 69 HB3 0.01 -0.10 0.07 -0.04 1.80 1.75 1nmwA1 ARG 69 HG2 0.02 0.06 0.08 -0.04 1.67 1.80 1nmwA1 ARG 69 HG3 0.01 0.03 -0.16 -0.04 1.67 1.51 1nmwA1 ARG 69 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1nmwA1 ARG 69 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 1nmwA1 PRO 70 HA -0.02 0.00 0.40 -0.51 4.44 4.31 1nmwA1 PRO 70 HB2 -0.00 -0.20 0.33 -0.04 2.28 2.37 1nmwA1 PRO 70 HB3 -0.03 0.19 0.19 -0.04 2.02 2.34 1nmwA1 PRO 70 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.04 1nmwA1 PRO 70 HG3 -0.01 0.14 0.12 -0.04 2.03 2.25 1nmwA1 PRO 70 HD2 -0.01 0.09 0.05 -0.04 3.68 3.78 1nmwA1 PRO 70 HD3 -0.03 0.41 -0.07 -0.04 3.65 3.92 1nmwA1 SER 71 H 0.02 0.83 0.23 -0.55 8.46 8.99 1nmwA1 SER 71 HA 0.02 -0.08 0.30 -0.75 4.49 3.98 1nmwA1 SER 71 HB2 0.01 0.19 -0.06 -0.04 3.95 4.06 1nmwA1 SER 71 HB3 0.02 -0.06 -0.24 -0.04 3.93 3.61 1nmwA1 SER 72 H 0.05 0.83 0.38 -0.55 8.46 9.16 1nmwA1 SER 72 HA 0.12 0.14 0.70 -0.75 4.49 4.70 1nmwA1 SER 72 HB2 0.12 -0.09 -0.02 -0.04 3.95 3.93 1nmwA1 SER 72 HB3 0.31 0.13 0.28 -0.04 3.93 4.61 1nmwA1 TRP 73 H 0.43 0.12 0.20 -0.55 7.97 8.17 1nmwA1 TRP 73 HA -0.00 0.09 0.35 -0.75 4.62 4.31 1nmwA1 TRP 73 HB2 -0.00 0.04 0.11 -0.04 3.23 3.33 1nmwA1 TRP 73 HB3 -0.00 -0.07 0.15 -0.04 3.23 3.26 1nmwA1 TRP 73 HD1 -0.00 0.07 -0.03 -0.04 7.22 7.22 1nmwA1 TRP 73 HE1 -0.02 0.39 -0.40 -0.04 10.20 10.12 1nmwA1 TRP 73 HE3 -0.01 -0.01 -0.01 -0.04 7.59 7.52 1nmwA1 TRP 73 HZ2 -0.03 0.01 -0.05 -0.04 7.44 7.32 1nmwA1 TRP 73 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.06 1nmwA1 TRP 73 HH2 -0.02 0.02 -0.06 -0.04 7.19 7.08 1nmwA1 ARG 74 H 0.05 -0.02 -0.56 -0.55 8.46 7.38 1nmwA1 ARG 74 HA -0.63 0.16 0.64 -0.75 4.34 3.75 1nmwA1 ARG 74 HB2 -0.16 0.09 0.09 -0.04 1.90 1.88 1nmwA1 ARG 74 HB3 -0.10 -0.08 -0.04 -0.04 1.80 1.54 1nmwA1 ARG 74 HG2 -0.33 -0.01 0.04 -0.04 1.67 1.33 1nmwA1 ARG 74 HG3 -0.36 0.11 -0.05 -0.04 1.67 1.33 1nmwA1 ARG 74 HD2 -0.04 -0.11 -0.15 -0.04 3.22 2.88 1nmwA1 ARG 74 HD3 -0.10 -0.03 -0.11 -0.04 3.22 2.95 1nmwA1 GLN 75 H -0.02 0.07 0.03 -0.55 8.47 8.00 1nmwA1 GLN 75 HA -0.05 0.21 0.63 -0.75 4.36 4.39 1nmwA1 GLN 75 HB2 -0.01 -0.16 -0.07 -0.04 2.15 1.87 1nmwA1 GLN 75 HB3 -0.03 0.12 0.05 -0.04 2.02 2.12 1nmwA1 GLN 75 HG2 -0.05 -0.03 -0.54 -0.04 2.40 1.75 1nmwA1 GLN 75 HG3 0.00 -0.08 -0.13 -0.04 2.39 2.15 1nmwA1 GLN 75 HE21 0.01 0.01 -0.07 -0.04 6.97 6.89 1nmwA1 GLN 75 HE22 -0.01 0.04 -0.13 -0.04 7.69 7.55 1nmwA1 GLU 76 H -0.01 0.13 0.16 -0.55 8.60 8.33 1nmwA1 GLU 76 HA 0.01 0.15 0.98 -0.75 4.29 4.68 1nmwA1 GLU 76 HB2 -0.00 0.00 -0.08 -0.04 2.09 1.97 1nmwA1 GLU 76 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 1nmwA1 GLU 76 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1nmwA1 GLU 76 HG3 0.01 0.01 0.14 -0.04 2.34 2.46 1nmwA1 LYS 77 H -0.00 -0.06 0.00 -0.55 8.42 7.81 1nmwA1 LYS 77 HA 0.00 0.29 0.79 -0.75 4.32 4.65 1nmwA1 LYS 77 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1nmwA1 LYS 77 HB3 0.00 0.08 -0.11 -0.04 1.79 1.72 1nmwA1 LYS 77 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 1nmwA1 LYS 77 HG3 -0.00 -0.09 0.15 -0.04 1.46 1.48 1nmwA1 LYS 77 HD2 0.00 0.01 0.07 -0.04 1.69 1.73 1nmwA1 LYS 77 HD3 -0.00 0.02 0.04 -0.04 1.68 1.70 1nmwA1 LYS 77 HE2 -0.00 0.03 0.04 -0.04 2.99 3.02 1nmwA1 LYS 77 HE3 -0.00 -0.02 0.08 -0.04 2.99 3.00 1nmwA1 ILE 78 H 0.01 0.76 0.05 -0.55 8.25 8.52 1nmwA1 ILE 78 HA 0.01 0.05 0.65 -0.75 4.18 4.15 1nmwA1 ILE 78 HB 0.00 0.05 -0.00 -0.04 1.89 1.90 1nmwA1 ILE 78 HG12 0.01 -0.10 -0.36 -0.04 1.49 0.99 1nmwA1 ILE 78 HG13 0.02 -0.05 -0.60 -0.04 1.21 0.54 1nmwA1 ILE 78 HG23 0.03 -0.05 -0.35 -0.04 0.93 0.52 1nmwA1 ILE 78 HD13 0.03 -0.00 -0.16 -0.04 0.88 0.71 1nmwA1 THR 79 H 0.02 0.21 0.11 -0.55 8.28 8.07 1nmwA1 THR 79 HA 0.03 0.24 0.85 -0.75 4.39 4.75 1nmwA1 THR 79 HB 0.01 0.09 -0.11 -0.04 4.32 4.27 1nmwA1 THR 79 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1nmwA1 ARG 80 H 0.04 0.14 -0.19 -0.55 8.46 7.90 1nmwA1 ARG 80 HA 0.03 0.12 0.75 -0.75 4.34 4.49 1nmwA1 ARG 80 HB2 0.03 0.06 0.04 -0.04 1.90 1.99 1nmwA1 ARG 80 HB3 0.05 0.03 0.10 -0.04 1.80 1.93 1nmwA1 ARG 80 HG2 0.08 -0.02 -0.10 -0.04 1.67 1.59 1nmwA1 ARG 80 HG3 0.03 -0.15 -0.26 -0.04 1.67 1.25 1nmwA1 ARG 80 HD2 0.04 0.17 -0.08 -0.04 3.22 3.30 1nmwA1 ARG 80 HD3 0.00 0.16 -0.72 -0.04 3.22 2.61 1nmwA1 THR 81 H 0.04 0.20 0.24 -0.55 8.28 8.20 1nmwA1 THR 81 HA 0.11 0.09 0.64 -0.75 4.39 4.47 1nmwA1 THR 81 HB 0.03 -0.11 0.16 -0.04 4.32 4.36 1nmwA1 THR 81 HG23 0.05 0.05 0.05 -0.04 1.22 1.33 1nmwA1 LYS 82 H 0.03 0.23 0.16 -0.55 8.42 8.29 1nmwA1 LYS 82 HA 0.01 0.08 0.36 -0.75 4.32 4.02 1nmwA1 LYS 82 HB2 0.03 0.07 0.13 -0.04 1.87 2.06 1nmwA1 LYS 82 HB3 0.02 -0.01 0.13 -0.04 1.79 1.89 1nmwA1 LYS 82 HG2 0.07 -0.05 -0.05 -0.04 1.46 1.38 1nmwA1 LYS 82 HG3 0.09 0.06 0.01 -0.04 1.46 1.58 1nmwA1 LYS 82 HD2 0.01 -0.05 -0.11 -0.04 1.69 1.50 1nmwA1 LYS 82 HD3 0.02 0.04 -0.10 -0.04 1.68 1.59 1nmwA1 LYS 82 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1nmwA1 LYS 82 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1nmwA1 GLU 83 H 0.01 0.04 -0.33 -0.55 8.60 7.77 1nmwA1 GLU 83 HA -0.01 0.12 0.38 -0.75 4.29 4.04 1nmwA1 GLU 83 HB2 0.00 -0.01 0.10 -0.04 2.09 2.14 1nmwA1 GLU 83 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.99 1nmwA1 GLU 83 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 1nmwA1 GLU 83 HG3 -0.00 0.04 0.01 -0.04 2.34 2.34 1nmwA1 GLU 84 H 0.00 0.02 -0.06 -0.55 8.60 8.02 1nmwA1 GLU 84 HA -0.04 0.10 0.39 -0.75 4.29 3.99 1nmwA1 GLU 84 HB2 0.01 -0.16 0.15 -0.04 2.09 2.06 1nmwA1 GLU 84 HB3 -0.00 0.08 -0.00 -0.04 1.99 2.02 1nmwA1 GLU 84 HG2 -0.00 0.06 0.04 -0.04 2.34 2.41 1nmwA1 GLU 84 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 1nmwA1 ALA 85 H 0.00 0.62 -0.38 -0.55 8.40 8.10 1nmwA1 ALA 85 HA -0.01 0.12 0.37 -0.75 4.34 4.06 1nmwA1 ALA 85 HB3 -0.01 -0.00 -0.05 -0.04 1.41 1.31 1nmwA1 LEU 86 H -0.03 0.59 0.11 -0.55 8.37 8.48 1nmwA1 LEU 86 HA -0.09 -0.01 0.41 -0.75 4.35 3.91 1nmwA1 LEU 86 HB2 0.01 -0.01 0.15 -0.04 1.64 1.75 1nmwA1 LEU 86 HB3 -0.02 0.11 0.09 -0.04 1.64 1.78 1nmwA1 LEU 86 HG -0.04 -0.06 -0.01 -0.04 1.64 1.49 1nmwA1 LEU 86 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.93 1nmwA1 LEU 86 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1nmwA1 GLU 87 H -0.08 0.43 -0.46 -0.55 8.60 7.96 1nmwA1 GLU 87 HA -0.11 -0.02 0.35 -0.75 4.29 3.76 1nmwA1 GLU 87 HB2 -0.07 0.07 0.10 -0.04 2.09 2.16 1nmwA1 GLU 87 HB3 -0.09 0.05 0.12 -0.04 1.99 2.03 1nmwA1 GLU 87 HG2 -0.14 0.02 -0.20 -0.04 2.34 1.98 1nmwA1 GLU 87 HG3 -0.09 -0.04 0.03 -0.04 2.34 2.20 1nmwA1 LEU 88 H -0.21 0.46 -0.41 -0.55 8.37 7.66 1nmwA1 LEU 88 HA -0.69 0.06 0.53 -0.75 4.35 3.49 1nmwA1 LEU 88 HB2 -0.19 0.17 0.23 -0.04 1.64 1.82 1nmwA1 LEU 88 HB3 -0.36 -0.03 -0.01 -0.04 1.64 1.20 1nmwA1 LEU 88 HG -0.12 0.26 0.13 -0.04 1.64 1.86 1nmwA1 LEU 88 HD13 0.04 -0.02 0.02 -0.04 0.93 0.94 1nmwA1 LEU 88 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.62 1nmwA1 ILE 89 H -0.27 0.43 0.03 -0.55 8.25 7.88 1nmwA1 ILE 89 HA -0.04 0.04 0.34 -0.75 4.18 3.76 1nmwA1 ILE 89 HB -0.09 0.07 0.10 -0.04 1.89 1.93 1nmwA1 ILE 89 HG12 0.02 -0.03 -0.15 -0.04 1.49 1.29 1nmwA1 ILE 89 HG13 0.11 -0.02 -0.05 -0.04 1.21 1.21 1nmwA1 ILE 89 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 1nmwA1 ILE 89 HD13 0.13 0.04 -0.09 -0.04 0.88 0.92 1nmwA1 ASN 90 H -0.18 0.84 -0.04 -0.55 8.53 8.62 1nmwA1 ASN 90 HA -0.05 -0.00 0.36 -0.75 4.76 4.32 1nmwA1 ASN 90 HB2 -0.07 0.03 0.08 -0.04 2.88 2.89 1nmwA1 ASN 90 HB3 -0.11 0.04 0.05 -0.04 2.79 2.73 1nmwA1 ASN 90 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.96 1nmwA1 ASN 90 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 1nmwA1 GLY 91 H -0.30 0.43 -0.33 -0.55 8.43 7.69 1nmwA1 GLY 91 HA2 -0.10 -0.03 0.36 -0.51 4.01 3.73 1nmwA1 GLY 91 HA3 -0.25 0.15 0.31 -0.51 4.01 3.70 1nmwA1 TYR 92 H -0.47 0.50 -0.42 -0.55 8.29 7.36 1nmwA1 TYR 92 HA -0.08 -0.02 0.36 -0.75 4.56 4.07 1nmwA1 TYR 92 HB2 -0.09 0.16 0.10 -0.04 3.06 3.19 1nmwA1 TYR 92 HB3 -0.12 -0.14 -0.05 -0.04 2.98 2.62 1nmwA1 TYR 92 HD2 -0.26 -0.10 -0.15 -0.04 7.15 6.60 1nmwA1 TYR 92 HE2 -1.00 -0.02 -0.16 -0.04 6.85 5.63 1nmwA1 ILE 93 H 0.06 0.58 -0.13 -0.55 8.25 8.21 1nmwA1 ILE 93 HA 0.15 -0.02 0.36 -0.75 4.18 3.92 1nmwA1 ILE 93 HB 0.03 0.13 0.16 -0.04 1.89 2.17 1nmwA1 ILE 93 HG12 0.15 -0.05 -0.05 -0.04 1.49 1.50 1nmwA1 ILE 93 HG13 0.11 0.27 0.02 -0.04 1.21 1.57 1nmwA1 ILE 93 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.84 1nmwA1 ILE 93 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 1nmwA1 GLN 94 H 0.02 0.62 -0.14 -0.55 8.47 8.42 1nmwA1 GLN 94 HA 0.02 0.03 0.35 -0.75 4.36 4.02 1nmwA1 GLN 94 HB2 -0.00 0.02 0.06 -0.04 2.15 2.18 1nmwA1 GLN 94 HB3 -0.00 0.09 0.14 -0.04 2.02 2.20 1nmwA1 GLN 94 HG2 0.01 -0.01 -0.26 -0.04 2.40 2.10 1nmwA1 GLN 94 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 1nmwA1 GLN 94 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1nmwA1 GLN 94 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1nmwA1 LYS 95 H 0.04 0.52 -0.10 -0.55 8.42 8.32 1nmwA1 LYS 95 HA 0.04 0.02 0.35 -0.75 4.32 3.98 1nmwA1 LYS 95 HB2 0.09 0.05 0.01 -0.04 1.87 1.96 1nmwA1 LYS 95 HB3 0.06 -0.09 0.02 -0.04 1.79 1.74 1nmwA1 LYS 95 HG2 0.04 -0.04 0.11 -0.04 1.46 1.53 1nmwA1 LYS 95 HG3 0.08 0.16 0.06 -0.04 1.46 1.72 1nmwA1 LYS 95 HD2 0.09 -0.02 -0.06 -0.04 1.69 1.66 1nmwA1 LYS 95 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.62 1nmwA1 LYS 95 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.93 1nmwA1 LYS 95 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 1nmwA1 ILE 96 H 0.09 0.45 -0.38 -0.55 8.25 7.86 1nmwA1 ILE 96 HA 0.07 0.32 0.42 -0.75 4.18 4.24 1nmwA1 ILE 96 HB 0.12 0.16 0.15 -0.04 1.89 2.28 1nmwA1 ILE 96 HG12 0.16 -0.38 -0.12 -0.04 1.49 1.11 1nmwA1 ILE 96 HG13 0.13 0.17 -0.05 -0.04 1.21 1.41 1nmwA1 ILE 96 HG23 0.10 -0.06 -0.01 -0.04 0.93 0.91 1nmwA1 ILE 96 HD13 0.29 -0.02 -0.17 -0.04 0.88 0.93 1nmwA1 LYS 97 H 0.06 0.61 0.01 -0.55 8.42 8.54 1nmwA1 LYS 97 HA 0.03 0.03 0.43 -0.75 4.32 4.06 1nmwA1 LYS 97 HB2 0.04 0.11 0.16 -0.04 1.87 2.13 1nmwA1 LYS 97 HB3 0.03 0.01 0.01 -0.04 1.79 1.79 1nmwA1 LYS 97 HG2 0.02 0.01 0.13 -0.04 1.46 1.58 1nmwA1 LYS 97 HG3 0.02 -0.04 0.05 -0.04 1.46 1.46 1nmwA1 LYS 97 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1nmwA1 LYS 97 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1nmwA1 LYS 97 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 1nmwA1 LYS 97 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 1nmwA1 SER 98 H 0.04 0.29 -0.63 -0.55 8.46 7.61 1nmwA1 SER 98 HA 0.02 0.07 0.60 -0.75 4.49 4.43 1nmwA1 SER 98 HB2 0.02 -0.06 0.08 -0.04 3.95 3.94 1nmwA1 SER 98 HB3 0.02 0.09 0.01 -0.04 3.93 4.01 1nmwA1 GLY 99 H 0.03 0.41 -0.14 -0.55 8.43 8.19 1nmwA1 GLY 99 HA2 0.03 0.06 0.34 -0.51 4.01 3.93 1nmwA1 GLY 99 HA3 0.02 0.09 0.63 -0.51 4.01 4.24 1nmwA1 GLU 100 H 0.03 0.27 -0.05 -0.55 8.60 8.31 1nmwA1 GLU 100 HA 0.02 0.15 0.68 -0.75 4.29 4.38 1nmwA1 GLU 100 HB2 0.03 -0.06 0.10 -0.04 2.09 2.12 1nmwA1 GLU 100 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 1nmwA1 GLU 100 HG2 0.02 0.06 -0.16 -0.04 2.34 2.22 1nmwA1 GLU 100 HG3 0.02 -0.05 -0.03 -0.04 2.34 2.25 1nmwA1 GLU 101 H 0.05 0.26 -0.07 -0.55 8.60 8.29 1nmwA1 GLU 101 HA 0.04 0.25 0.83 -0.75 4.29 4.66 1nmwA1 GLU 101 HB2 0.07 -0.06 -0.12 -0.04 2.09 1.94 1nmwA1 GLU 101 HB3 0.07 -0.08 -0.02 -0.04 1.99 1.92 1nmwA1 GLU 101 HG2 0.09 0.01 -0.08 -0.04 2.34 2.31 1nmwA1 GLU 101 HG3 0.05 0.05 -0.02 -0.04 2.34 2.37 1nmwA1 ASP 102 H 0.05 0.17 0.10 -0.55 8.40 8.17 1nmwA1 ASP 102 HA 0.09 0.28 0.94 -0.75 4.63 5.18 1nmwA1 ASP 102 HB2 0.07 -0.06 0.05 -0.04 2.71 2.73 1nmwA1 ASP 102 HB3 0.05 0.21 -0.09 -0.04 2.70 2.83 1nmwA1 PHE 103 H 0.22 0.31 0.10 -0.55 8.34 8.41 1nmwA1 PHE 103 HA 0.03 0.05 0.28 -0.75 4.62 4.23 1nmwA1 PHE 103 HB2 0.04 0.08 0.05 -0.04 3.15 3.28 1nmwA1 PHE 103 HB3 0.03 0.02 -0.00 -0.04 3.06 3.06 1nmwA1 PHE 103 HD2 0.04 0.05 -0.29 -0.04 7.28 7.03 1nmwA1 PHE 103 HE2 0.05 -0.01 -0.27 -0.04 7.38 7.10 1nmwA1 PHE 103 HZ 0.06 0.04 -0.07 -0.04 7.32 7.32 1nmwA1 GLU 104 H 0.18 0.03 -0.42 -0.55 8.60 7.86 1nmwA1 GLU 104 HA 0.15 0.29 0.47 -0.75 4.29 4.45 1nmwA1 GLU 104 HB2 0.10 0.06 0.07 -0.04 2.09 2.27 1nmwA1 GLU 104 HB3 0.09 -0.08 0.07 -0.04 1.99 2.02 1nmwA1 GLU 104 HG2 0.03 -0.07 -0.13 -0.04 2.34 2.13 1nmwA1 GLU 104 HG3 0.03 0.06 -0.22 -0.04 2.34 2.17 1nmwA1 SER 105 H 0.03 0.03 -0.09 -0.55 8.46 7.88 1nmwA1 SER 105 HA -0.05 0.09 0.43 -0.75 4.49 4.21 1nmwA1 SER 105 HB2 -0.03 0.04 0.07 -0.04 3.95 3.99 1nmwA1 SER 105 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 1nmwA1 LEU 106 H -0.04 0.76 -0.10 -0.55 8.37 8.44 1nmwA1 LEU 106 HA -0.04 0.05 0.31 -0.75 4.35 3.92 1nmwA1 LEU 106 HB2 -0.21 -0.05 0.03 -0.04 1.64 1.37 1nmwA1 LEU 106 HB3 -0.23 0.01 -0.10 -0.04 1.64 1.29 1nmwA1 LEU 106 HG 0.05 -0.07 -0.08 -0.04 1.64 1.49 1nmwA1 LEU 106 HD13 0.08 -0.02 -0.30 -0.04 0.93 0.64 1nmwA1 LEU 106 HD23 0.20 0.01 -0.08 -0.04 0.89 0.98 1nmwA1 ALA 107 H -0.39 0.59 -0.03 -0.55 8.40 8.03 1nmwA1 ALA 107 HA -0.37 -0.07 0.19 -0.75 4.34 3.33 1nmwA1 ALA 107 HB3 -0.36 0.04 -0.07 -0.04 1.41 0.98 1nmwA1 SER 108 H -0.14 0.51 -0.38 -0.55 8.46 7.90 1nmwA1 SER 108 HA -0.05 -0.10 0.45 -0.75 4.49 4.03 1nmwA1 SER 108 HB2 -0.04 -0.03 0.21 -0.04 3.95 4.04 1nmwA1 SER 108 HB3 -0.11 0.17 0.21 -0.04 3.93 4.15 1nmwA1 GLN 109 H -0.35 0.49 -0.01 -0.55 8.47 8.05 1nmwA1 GLN 109 HA -0.35 0.01 0.42 -0.75 4.36 3.69 1nmwA1 GLN 109 HB2 -0.96 0.11 0.15 -0.04 2.15 1.41 1nmwA1 GLN 109 HB3 -0.96 -0.07 0.11 -0.04 2.02 1.05 1nmwA1 GLN 109 HG2 -0.28 -0.05 0.06 -0.04 2.40 2.08 1nmwA1 GLN 109 HG3 -0.26 -0.03 0.05 -0.04 2.39 2.11 1nmwA1 GLN 109 HE21 -0.19 -0.02 -0.01 -0.04 6.97 6.71 1nmwA1 GLN 109 HE22 -0.10 -0.06 -0.04 -0.04 7.69 7.45 1nmwA1 PHE 110 H -0.34 0.35 -0.71 -0.55 8.34 7.08 1nmwA1 PHE 110 HA -0.08 0.14 0.79 -0.75 4.62 4.71 1nmwA1 PHE 110 HB2 -0.64 -0.05 -0.19 -0.04 3.15 2.23 1nmwA1 PHE 110 HB3 -0.05 -0.09 0.05 -0.04 3.06 2.93 1nmwA1 PHE 110 HD2 -0.48 -0.06 -0.21 -0.04 7.28 6.50 1nmwA1 PHE 110 HE2 -0.09 -0.07 -0.07 -0.04 7.38 7.12 1nmwA1 PHE 110 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.19 1nmwA1 SER 111 H -0.08 0.43 0.10 -0.55 8.46 8.36 1nmwA1 SER 111 HA -0.03 -0.07 0.72 -0.75 4.49 4.35 1nmwA1 SER 111 HB2 0.01 0.17 0.24 -0.04 3.95 4.32 1nmwA1 SER 111 HB3 0.05 -0.24 0.08 -0.04 3.93 3.78 1nmwA1 ASP 112 H 0.04 0.61 0.40 -0.55 8.40 8.90 1nmwA1 ASP 112 HA 0.09 0.12 0.41 -0.75 4.63 4.50 1nmwA1 ASP 112 HB2 0.05 -0.03 0.02 -0.04 2.71 2.71 1nmwA1 ASP 112 HB3 0.08 -0.11 0.04 -0.04 2.70 2.68 1nmwA1 CYS 113 H 0.11 -0.00 -0.30 -0.55 8.50 7.75 1nmwA1 CYS 113 HA 0.16 0.17 0.71 -0.75 4.58 4.86 1nmwA1 CYS 113 HB2 0.09 -0.00 0.06 -0.04 2.97 3.08 1nmwA1 CYS 113 HB3 0.05 -0.11 0.01 -0.04 2.97 2.88 1nmwA1 SER 114 H -0.24 0.18 0.16 -0.55 8.46 8.01 1nmwA1 SER 114 HA -1.78 0.19 0.41 -0.75 4.49 2.55 1nmwA1 SER 114 HB2 -0.77 0.08 0.14 -0.04 3.95 3.35 1nmwA1 SER 114 HB3 -0.51 -0.01 0.16 -0.04 3.93 3.54 1nmwA1 SER 115 H -0.08 -0.04 -0.61 -0.55 8.46 7.18 1nmwA1 SER 115 HA -0.04 0.14 0.27 -0.75 4.49 4.10 1nmwA1 SER 115 HB2 0.06 -0.09 0.01 -0.04 3.95 3.89 1nmwA1 SER 115 HB3 -0.08 0.05 -0.08 -0.04 3.93 3.78 1nmwA1 ALA 116 H 0.06 0.40 -0.40 -0.55 8.40 7.90 1nmwA1 ALA 116 HA 0.05 -0.04 0.30 -0.75 4.34 3.90 1nmwA1 ALA 116 HB3 0.39 0.15 0.12 -0.04 1.41 2.02 1nmwA1 LYS 117 H -0.06 0.36 -0.65 -0.55 8.42 7.52 1nmwA1 LYS 117 HA 0.07 0.05 0.38 -0.75 4.32 4.07 1nmwA1 LYS 117 HB2 -0.09 -0.03 0.11 -0.04 1.87 1.82 1nmwA1 LYS 117 HB3 -0.14 0.17 0.16 -0.04 1.79 1.93 1nmwA1 LYS 117 HG2 -0.06 -0.03 -0.02 -0.04 1.46 1.30 1nmwA1 LYS 117 HG3 -0.02 0.03 -0.27 -0.04 1.46 1.16 1nmwA1 LYS 117 HD2 0.01 0.02 -0.11 -0.04 1.69 1.57 1nmwA1 LYS 117 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1nmwA1 LYS 117 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1nmwA1 LYS 117 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 1nmwA1 ALA 118 H -0.00 0.36 -0.06 -0.55 8.40 8.15 1nmwA1 ALA 118 HA 0.02 0.17 0.76 -0.75 4.34 4.54 1nmwA1 ALA 118 HB3 0.03 -0.03 0.16 -0.04 1.41 1.53 1nmwA1 ARG 119 H 0.03 0.47 -0.74 -0.55 8.46 7.66 1nmwA1 ARG 119 HA -0.00 0.04 0.31 -0.75 4.34 3.93 1nmwA1 ARG 119 HB2 0.04 -0.10 0.26 -0.04 1.90 2.06 1nmwA1 ARG 119 HB3 -0.01 0.26 0.19 -0.04 1.80 2.20 1nmwA1 ARG 119 HG2 0.02 0.01 -0.47 -0.04 1.67 1.19 1nmwA1 ARG 119 HG3 0.02 -0.04 -0.24 -0.04 1.67 1.37 1nmwA1 ARG 119 HD2 -0.02 0.03 0.02 -0.04 3.22 3.21 1nmwA1 ARG 119 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 1nmwA1 GLY 120 H 0.03 0.47 -0.56 -0.55 8.43 7.82 1nmwA1 GLY 120 HA2 -0.02 -0.05 0.26 -0.51 4.01 3.69 1nmwA1 GLY 120 HA3 0.13 0.21 0.71 -0.51 4.01 4.55 1nmwA1 ASP 121 H 0.11 0.46 -0.62 -0.55 8.40 7.80 1nmwA1 ASP 121 HA 0.17 0.01 0.49 -0.75 4.63 4.55 1nmwA1 ASP 121 HB2 0.09 0.14 0.10 -0.04 2.71 3.00 1nmwA1 ASP 121 HB3 0.08 -0.00 0.14 -0.04 2.70 2.87 1nmwA1 LEU 122 H 0.22 0.50 0.44 -0.55 8.37 8.98 1nmwA1 LEU 122 HA 0.07 0.12 0.72 -0.75 4.35 4.51 1nmwA1 LEU 122 HB2 0.03 0.05 0.13 -0.04 1.64 1.80 1nmwA1 LEU 122 HB3 -0.03 -0.06 0.13 -0.04 1.64 1.65 1nmwA1 LEU 122 HG 0.25 0.23 0.03 -0.04 1.64 2.12 1nmwA1 LEU 122 HD13 0.24 -0.01 -0.02 -0.04 0.93 1.10 1nmwA1 LEU 122 HD23 -0.03 -0.05 -0.03 -0.04 0.89 0.74 1nmwA1 GLY 123 H 0.13 0.01 -0.49 -0.55 8.43 7.53 1nmwA1 GLY 123 HA2 0.09 -0.01 0.27 -0.51 4.01 3.85 1nmwA1 GLY 123 HA3 0.09 0.11 0.34 -0.51 4.01 4.04 1nmwA1 ALA 124 H 0.06 0.11 0.12 -0.55 8.40 8.15 1nmwA1 ALA 124 HA -0.09 0.20 0.47 -0.75 4.34 4.17 1nmwA1 ALA 124 HB3 -0.04 -0.01 -0.09 -0.04 1.41 1.23 1nmwA1 PHE 125 H -0.57 0.61 0.36 -0.55 8.34 8.18 1nmwA1 PHE 125 HA 0.04 0.21 0.93 -0.75 4.62 5.05 1nmwA1 PHE 125 HB2 0.04 -0.06 0.10 -0.04 3.15 3.20 1nmwA1 PHE 125 HB3 0.02 0.09 -0.02 -0.04 3.06 3.11 1nmwA1 PHE 125 HD2 0.12 0.11 -0.17 -0.04 7.28 7.30 1nmwA1 PHE 125 HE2 0.32 -0.06 -0.05 -0.04 7.38 7.55 1nmwA1 PHE 125 HZ 0.39 -0.03 -0.17 -0.04 7.32 7.46 1nmwA1 SER 126 H 0.23 0.16 0.18 -0.55 8.46 8.48 1nmwA1 SER 126 HA 0.14 0.29 1.22 -0.75 4.49 5.39 1nmwA1 SER 126 HB2 0.07 -0.04 0.08 -0.04 3.95 4.02 1nmwA1 SER 126 HB3 0.06 0.12 0.12 -0.04 3.93 4.19 1nmwA1 ARG 127 H 0.07 0.51 0.23 -0.55 8.46 8.71 1nmwA1 ARG 127 HA -0.14 -0.09 0.38 -0.75 4.34 3.73 1nmwA1 ARG 127 HB2 -0.33 0.06 0.10 -0.04 1.90 1.69 1nmwA1 ARG 127 HB3 -0.06 0.06 0.18 -0.04 1.80 1.94 1nmwA1 ARG 127 HG2 -0.08 0.02 -0.05 -0.04 1.67 1.53 1nmwA1 ARG 127 HG3 -0.07 0.04 -0.41 -0.04 1.67 1.18 1nmwA1 ARG 127 HD2 -0.13 -0.07 -0.01 -0.04 3.22 2.97 1nmwA1 ARG 127 HD3 -0.31 0.02 -0.00 -0.04 3.22 2.88 1nmwA1 GLY 128 H -0.05 0.08 0.19 -0.55 8.43 8.10 1nmwA1 GLY 128 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 1nmwA1 GLY 128 HA3 -0.02 0.18 0.70 -0.51 4.01 4.36 1nmwA1 GLN 129 H 0.02 0.10 -0.01 -0.55 8.47 8.03 1nmwA1 GLN 129 HA -0.03 0.17 0.77 -0.75 4.36 4.52 1nmwA1 GLN 129 HB2 0.06 0.13 0.10 -0.04 2.15 2.39 1nmwA1 GLN 129 HB3 0.04 -0.13 0.14 -0.04 2.02 2.03 1nmwA1 GLN 129 HG2 0.01 -0.02 0.03 -0.04 2.40 2.37 1nmwA1 GLN 129 HG3 -0.11 -0.05 -0.15 -0.04 2.39 2.04 1nmwA1 GLN 129 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1nmwA1 GLN 129 HE22 -0.01 0.00 0.02 -0.04 7.69 7.65 1nmwA1 MET 130 H -0.08 0.02 0.08 -0.55 8.47 7.95 1nmwA1 MET 130 HA -0.26 0.18 0.71 -0.75 4.52 4.40 1nmwA1 MET 130 HB2 -0.58 0.03 0.04 -0.04 2.15 1.59 1nmwA1 MET 130 HB3 -0.35 0.00 -0.05 -0.04 2.03 1.59 1nmwA1 MET 130 HG2 -1.93 0.03 -0.04 -0.04 2.63 0.65 1nmwA1 MET 130 HG3 -0.77 -0.16 0.08 -0.04 2.56 1.66 1nmwA1 MET 130 HE3 -0.50 -0.01 -0.14 -0.04 2.10 1.40 1nmwA1 GLN 131 H -0.21 0.08 0.10 -0.55 8.47 7.90 1nmwA1 GLN 131 HA -0.05 0.13 0.33 -0.75 4.36 4.02 1nmwA1 GLN 131 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 1nmwA1 GLN 131 HB3 -0.07 0.06 0.14 -0.04 2.02 2.11 1nmwA1 GLN 131 HG2 -0.09 -0.06 0.08 -0.04 2.40 2.29 1nmwA1 GLN 131 HG3 0.07 -0.07 -0.09 -0.04 2.39 2.26 1nmwA1 GLN 131 HE21 0.04 0.02 -0.09 -0.04 6.97 6.90 1nmwA1 GLN 131 HE22 -0.55 -0.02 -0.07 -0.04 7.69 7.00 1nmwA1 LYS 132 H -0.01 0.15 0.16 -0.55 8.42 8.17 1nmwA1 LYS 132 HA -0.00 0.09 0.39 -0.75 4.32 4.05 1nmwA1 LYS 132 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 1nmwA1 LYS 132 HB3 -0.00 0.05 0.06 -0.04 1.79 1.86 1nmwA1 LYS 132 HG2 -0.01 0.04 0.09 -0.04 1.46 1.54 1nmwA1 LYS 132 HG3 -0.00 -0.06 0.15 -0.04 1.46 1.51 1nmwA1 LYS 132 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 1nmwA1 LYS 132 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 1nmwA1 LYS 132 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1nmwA1 LYS 132 HE3 0.00 0.03 0.02 -0.04 2.99 3.01 1nmwA1 PRO 133 HA 0.04 0.10 0.31 -0.51 4.44 4.37 1nmwA1 PRO 133 HB2 0.05 0.06 -0.14 -0.04 2.28 2.21 1nmwA1 PRO 133 HB3 0.04 0.09 0.06 -0.04 2.02 2.17 1nmwA1 PRO 133 HG2 0.04 -0.05 -0.08 -0.04 2.03 1.90 1nmwA1 PRO 133 HG3 0.04 0.13 0.02 -0.04 2.03 2.19 1nmwA1 PRO 133 HD2 0.02 -0.09 0.04 -0.04 3.68 3.61 1nmwA1 PRO 133 HD3 0.02 0.20 0.11 -0.04 3.65 3.94 1nmwA1 PHE 134 H 0.15 0.09 -0.72 -0.55 8.34 7.32 1nmwA1 PHE 134 HA 0.01 0.06 0.31 -0.75 4.62 4.24 1nmwA1 PHE 134 HB2 -0.11 -0.11 -0.03 -0.04 3.15 2.86 1nmwA1 PHE 134 HB3 -0.07 0.08 -0.04 -0.04 3.06 2.99 1nmwA1 PHE 134 HD2 -0.08 0.00 -0.25 -0.04 7.28 6.91 1nmwA1 PHE 134 HE2 -0.26 0.01 -0.18 -0.04 7.38 6.90 1nmwA1 PHE 134 HZ -0.12 0.04 -0.23 -0.04 7.32 6.97 1nmwA1 GLU 135 H 0.22 0.49 -0.09 -0.55 8.60 8.67 1nmwA1 GLU 135 HA 0.39 -0.00 0.26 -0.75 4.29 4.18 1nmwA1 GLU 135 HB2 0.03 -0.08 0.05 -0.04 2.09 2.05 1nmwA1 GLU 135 HB3 -0.02 0.12 0.12 -0.04 1.99 2.17 1nmwA1 GLU 135 HG2 -0.30 -0.01 -0.04 -0.04 2.34 1.94 1nmwA1 GLU 135 HG3 -0.46 0.08 -0.35 -0.04 2.34 1.57 1nmwA1 ASP 136 H 0.04 0.52 -0.24 -0.55 8.40 8.17 1nmwA1 ASP 136 HA 0.05 0.07 0.28 -0.75 4.63 4.27 1nmwA1 ASP 136 HB2 0.02 0.05 0.02 -0.04 2.71 2.76 1nmwA1 ASP 136 HB3 0.03 -0.00 0.02 -0.04 2.70 2.71 1nmwA1 ALA 137 H 0.03 0.46 -0.09 -0.55 8.40 8.25 1nmwA1 ALA 137 HA 0.01 0.03 0.31 -0.75 4.34 3.94 1nmwA1 ALA 137 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 1nmwA1 SER 138 H 0.02 0.77 -0.19 -0.55 8.46 8.51 1nmwA1 SER 138 HA -0.01 -0.03 0.25 -0.75 4.49 3.94 1nmwA1 SER 138 HB2 0.20 0.24 -0.06 -0.04 3.95 4.28 1nmwA1 SER 138 HB3 0.43 0.01 -0.16 -0.04 3.93 4.18 1nmwA1 PHE 139 H 0.44 0.87 -0.03 -0.55 8.34 9.07 1nmwA1 PHE 139 HA -0.01 0.00 0.41 -0.75 4.62 4.27 1nmwA1 PHE 139 HB2 0.03 0.18 0.08 -0.04 3.15 3.40 1nmwA1 PHE 139 HB3 0.01 -0.02 0.06 -0.04 3.06 3.07 1nmwA1 PHE 139 HD2 0.05 0.03 -0.03 -0.04 7.28 7.29 1nmwA1 PHE 139 HE2 -0.03 0.11 -0.21 -0.04 7.38 7.20 1nmwA1 PHE 139 HZ -0.11 -0.06 -0.22 -0.04 7.32 6.89 1nmwA1 ALA 140 H 0.10 0.15 -0.82 -0.55 8.40 7.29 1nmwA1 ALA 140 HA 0.05 0.12 0.76 -0.75 4.34 4.52 1nmwA1 ALA 140 HB3 0.04 -0.07 0.01 -0.04 1.41 1.35 1nmwA1 LEU 141 H 0.01 0.29 -0.19 -0.55 8.37 7.93 1nmwA1 LEU 141 HA -0.01 0.02 0.66 -0.75 4.35 4.27 1nmwA1 LEU 141 HB2 -0.03 0.13 0.11 -0.04 1.64 1.81 1nmwA1 LEU 141 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.49 1nmwA1 LEU 141 HG -0.04 -0.13 -0.31 -0.04 1.64 1.12 1nmwA1 LEU 141 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1nmwA1 LEU 141 HD23 -0.05 -0.05 -0.31 -0.04 0.89 0.44 1nmwA1 ARG 142 H -0.03 0.02 0.11 -0.55 8.46 8.02 1nmwA1 ARG 142 HA -0.04 0.22 0.58 -0.75 4.34 4.35 1nmwA1 ARG 142 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.89 1nmwA1 ARG 142 HB3 -0.02 0.07 -0.01 -0.04 1.80 1.80 1nmwA1 ARG 142 HG2 -0.02 -0.02 0.08 -0.04 1.67 1.67 1nmwA1 ARG 142 HG3 -0.02 0.07 -0.02 -0.04 1.67 1.66 1nmwA1 ARG 142 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1nmwA1 ARG 142 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.19 1nmwA1 THR 143 H -0.04 0.12 0.10 -0.55 8.28 7.91 1nmwA1 THR 143 HA -0.05 0.06 0.35 -0.75 4.39 4.01 1nmwA1 THR 143 HB -0.03 -0.05 0.17 -0.04 4.32 4.37 1nmwA1 THR 143 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15 1nmwA1 GLY 144 H -0.05 0.47 0.38 -0.55 8.43 8.69 1nmwA1 GLY 144 HA2 -0.04 0.01 0.40 -0.51 4.01 3.87 1nmwA1 GLY 144 HA3 -0.03 0.07 0.65 -0.51 4.01 4.19 1nmwA1 GLU 145 H -0.05 0.30 0.15 -0.55 8.60 8.45 1nmwA1 GLU 145 HA -0.03 0.19 0.83 -0.75 4.29 4.52 1nmwA1 GLU 145 HB2 -0.04 0.24 0.11 -0.04 2.09 2.36 1nmwA1 GLU 145 HB3 -0.03 0.02 0.05 -0.04 1.99 1.98 1nmwA1 GLU 145 HG2 -0.02 0.11 -0.13 -0.04 2.34 2.26 1nmwA1 GLU 145 HG3 -0.02 -0.10 -0.06 -0.04 2.34 2.11 1nmwA1 MET 146 H -0.04 0.20 0.19 -0.55 8.47 8.27 1nmwA1 MET 146 HA -0.12 0.34 1.13 -0.75 4.52 5.11 1nmwA1 MET 146 HB2 -0.10 -0.01 -0.14 -0.04 2.15 1.86 1nmwA1 MET 146 HB3 -0.02 -0.04 0.03 -0.04 2.03 1.97 1nmwA1 MET 146 HG2 -0.03 0.16 -0.08 -0.04 2.63 2.64 1nmwA1 MET 146 HG3 -0.06 -0.08 -0.14 -0.04 2.56 2.24 1nmwA1 MET 146 HE3 0.08 -0.01 -0.05 -0.04 2.10 2.07 1nmwA1 SER 147 H -0.07 0.91 0.35 -0.55 8.46 9.10 1nmwA1 SER 147 HA -0.01 0.09 0.75 -0.75 4.49 4.56 1nmwA1 SER 147 HB2 -0.03 0.00 0.05 -0.04 3.95 3.93 1nmwA1 SER 147 HB3 -0.08 0.03 0.01 -0.04 3.93 3.84 1nmwA1 GLY 148 H 0.01 0.09 0.15 -0.55 8.43 8.14 1nmwA1 GLY 148 HA2 0.04 0.06 0.31 -0.51 4.01 3.90 1nmwA1 GLY 148 HA3 0.04 0.03 0.32 -0.51 4.01 3.88 1nmwA1 PRO 149 HA -0.02 0.01 0.25 -0.51 4.44 4.17 1nmwA1 PRO 149 HB2 0.11 0.00 0.09 -0.04 2.28 2.44 1nmwA1 PRO 149 HB3 -0.14 -0.02 0.01 -0.04 2.02 1.82 1nmwA1 PRO 149 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 1nmwA1 PRO 149 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 1nmwA1 PRO 149 HD2 0.06 0.09 0.17 -0.04 3.68 3.96 1nmwA1 PRO 149 HD3 0.04 0.14 0.15 -0.04 3.65 3.94 1nmwA1 VAL 150 H 0.00 0.46 0.27 -0.55 8.24 8.42 1nmwA1 VAL 150 HA 0.13 0.14 0.92 -0.75 4.13 4.56 1nmwA1 VAL 150 HB 0.09 -0.09 0.21 -0.04 2.12 2.29 1nmwA1 VAL 150 HG13 0.07 -0.03 -0.21 -0.04 0.97 0.75 1nmwA1 VAL 150 HG23 0.02 0.06 -0.07 -0.04 0.95 0.93 1nmwA1 PHE 151 H 0.40 0.22 0.12 -0.55 8.34 8.53 1nmwA1 PHE 151 HA 0.12 0.25 0.74 -0.75 4.62 4.97 1nmwA1 PHE 151 HB2 0.03 -0.00 0.16 -0.04 3.15 3.30 1nmwA1 PHE 151 HB3 0.05 0.03 -0.03 -0.04 3.06 3.07 1nmwA1 PHE 151 HD2 -0.04 0.04 -0.06 -0.04 7.28 7.19 1nmwA1 PHE 151 HE2 -0.09 0.00 -0.06 -0.04 7.38 7.20 1nmwA1 PHE 151 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.18 1nmwA1 THR 152 H 0.16 1.04 0.45 -0.55 8.28 9.38 1nmwA1 THR 152 HA 0.08 0.23 0.86 -0.75 4.39 4.81 1nmwA1 THR 152 HB -0.06 -0.14 0.15 -0.04 4.32 4.23 1nmwA1 THR 152 HG23 -0.01 0.01 -0.27 -0.04 1.22 0.91 1nmwA1 ASP 153 H 0.02 0.15 0.15 -0.55 8.40 8.17 1nmwA1 ASP 153 HA 0.05 0.11 0.37 -0.75 4.63 4.41 1nmwA1 ASP 153 HB2 -0.00 -0.08 0.17 -0.04 2.71 2.75 1nmwA1 ASP 153 HB3 0.02 0.08 -0.01 -0.04 2.70 2.75 1nmwA1 SER 154 H 0.04 -0.00 -0.26 -0.55 8.46 7.68 1nmwA1 SER 154 HA 0.07 0.14 0.48 -0.75 4.49 4.43 1nmwA1 SER 154 HB2 0.34 -0.02 -0.13 -0.04 3.95 4.09 1nmwA1 SER 154 HB3 0.14 0.06 0.04 -0.04 3.93 4.14 1nmwA1 GLY 155 H 0.22 0.04 -0.22 -0.55 8.43 7.92 1nmwA1 GLY 155 HA2 0.42 0.08 0.24 -0.51 4.01 4.24 1nmwA1 GLY 155 HA3 0.27 0.03 0.55 -0.51 4.01 4.34 1nmwA1 ILE 156 H 0.15 0.45 -0.01 -0.55 8.25 8.29 1nmwA1 ILE 156 HA -0.17 0.34 0.85 -0.75 4.18 4.44 1nmwA1 ILE 156 HB -0.14 0.09 0.11 -0.04 1.89 1.91 1nmwA1 ILE 156 HG12 -1.32 0.03 -0.22 -0.04 1.49 -0.07 1nmwA1 ILE 156 HG13 -0.24 -0.02 -0.10 -0.04 1.21 0.81 1nmwA1 ILE 156 HG23 -0.37 -0.01 -0.23 -0.04 0.93 0.28 1nmwA1 ILE 156 HD13 -0.35 -0.02 -0.09 -0.04 0.88 0.38 1nmwA1 HIS 157 H 0.17 0.90 0.38 -0.55 8.41 9.32 1nmwA1 HIS 157 HA 0.15 0.47 1.09 -0.75 4.63 5.59 1nmwA1 HIS 157 HB2 0.18 0.01 -0.02 -0.04 3.26 3.39 1nmwA1 HIS 157 HB3 0.41 -0.02 -0.17 -0.04 3.20 3.38 1nmwA1 HIS 157 HD2 0.09 0.00 -0.92 -0.04 6.97 6.10 1nmwA1 HIS 157 HE1 0.17 0.01 -0.11 -0.04 7.75 7.77 1nmwA1 ILE 158 H 0.27 0.32 0.23 -0.55 8.25 8.52 1nmwA1 ILE 158 HA 0.11 0.35 0.95 -0.75 4.18 4.84 1nmwA1 ILE 158 HB 0.33 -0.08 0.13 -0.04 1.89 2.23 1nmwA1 ILE 158 HG12 0.08 0.21 -0.32 -0.04 1.49 1.43 1nmwA1 ILE 158 HG13 0.09 -0.12 -0.28 -0.04 1.21 0.86 1nmwA1 ILE 158 HG23 0.23 0.08 -0.14 -0.04 0.93 1.05 1nmwA1 ILE 158 HD13 0.11 0.00 -0.13 -0.04 0.88 0.82 1nmwA1 ILE 159 H -0.03 0.24 0.19 -0.55 8.25 8.11 1nmwA1 ILE 159 HA 0.02 0.35 1.21 -0.75 4.18 5.01 1nmwA1 ILE 159 HB -0.31 0.00 -0.06 -0.04 1.89 1.48 1nmwA1 ILE 159 HG12 -2.36 -0.03 -0.16 -0.04 1.49 -1.09 1nmwA1 ILE 159 HG13 -0.15 -0.08 -0.43 -0.04 1.21 0.51 1nmwA1 ILE 159 HG23 -0.27 0.04 -0.11 -0.04 0.93 0.55 1nmwA1 ILE 159 HD13 -0.28 0.01 -0.16 -0.04 0.88 0.42 1nmwA1 LEU 160 H -0.09 0.55 0.41 -0.55 8.37 8.69 1nmwA1 LEU 160 HA -0.14 0.32 0.96 -0.75 4.35 4.74 1nmwA1 LEU 160 HB2 -0.21 -0.11 -0.11 -0.04 1.64 1.18 1nmwA1 LEU 160 HB3 -0.25 0.24 0.07 -0.04 1.64 1.66 1nmwA1 LEU 160 HG -0.67 0.15 -0.20 -0.04 1.64 0.89 1nmwA1 LEU 160 HD13 -0.86 -0.02 -0.18 -0.04 0.93 -0.17 1nmwA1 LEU 160 HD23 -0.76 0.05 -0.37 -0.04 0.89 -0.23 1nmwA1 ARG 161 H -0.08 0.41 0.25 -0.55 8.46 8.49 1nmwA1 ARG 161 HA -0.04 0.10 0.88 -0.75 4.34 4.52 1nmwA1 ARG 161 HB2 -0.07 0.07 0.01 -0.04 1.90 1.88 1nmwA1 ARG 161 HB3 -0.07 0.06 0.05 -0.04 1.80 1.80 1nmwA1 ARG 161 HG2 -0.13 -0.11 0.02 -0.04 1.67 1.41 1nmwA1 ARG 161 HG3 -0.13 0.27 -0.06 -0.04 1.67 1.71 1nmwA1 ARG 161 HD2 -0.08 -0.10 -0.40 -0.04 3.22 2.61 1nmwA1 ARG 161 HD3 -0.12 -0.27 -0.21 -0.04 3.22 2.58 1nmwA1 THR 162 H -0.04 0.71 0.37 -0.55 8.28 8.77 1nmwA1 THR 162 HA -0.03 0.17 0.82 -0.75 4.39 4.59 1nmwA1 THR 162 HB -0.01 -0.08 -0.09 -0.04 4.32 4.10 1nmwA1 THR 162 HG23 0.01 0.01 -0.08 -0.04 1.22 1.11 1nmwA1 GLU 163 H -0.07 0.19 0.17 -0.55 8.60 8.33 1nmwA1 GLU 163 HA -0.05 0.18 0.39 -0.75 4.29 4.05 1nmwA1 GLU 163 HB2 -0.09 -0.13 0.19 -0.04 2.09 2.02 1nmwA1 GLU 163 HB3 -0.13 0.04 0.18 -0.04 1.99 2.04 1nmwA1 GLU 163 HG2 -0.05 0.07 0.06 -0.04 2.34 2.38 1nmwA1 GLU 163 HG3 -0.06 -0.02 0.03 -0.04 2.34 2.25