============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 2 0.900 45.367 73.935 105.860 -99.200 -91.000 PHE 10 1.000 38.729 71.577 124.166 -99.200 -91.000 TYR 13 0.840 37.366 68.397 129.488 -99.200 -91.000 PHE 35 1.000 34.773 81.164 141.246 -99.200 -91.000 TYR 37 0.840 43.071 87.191 137.556 -99.200 -91.000 TYR 49 0.840 45.533 84.939 160.860 -99.200 -91.000 PHE 58 1.000 60.428 81.148 163.959 -99.200 -91.000 PHE 89 1.000 74.399 102.393 197.121 -99.200 -91.000 TRP 91 1.040 67.052 100.883 191.251 -99.200 -91.000 TRP6 91 1.020 66.162 102.613 189.917 -99.200 -91.000 PHE 97 1.000 77.247 106.884 188.713 -99.200 -91.000 HIS 100 0.900 76.595 114.229 202.138 -99.200 -91.000 HIS 122 0.900 67.775 126.262 189.126 -99.200 -91.000 TRP 132 1.040 71.723 113.740 200.536 -99.200 -91.000 TRP6 132 1.020 73.462 112.141 200.492 -99.200 -91.000 HIS 141 0.900 77.248 109.425 171.768 -99.200 -91.000 PHE 153 1.000 81.476 122.404 182.036 -99.200 -91.000 TYR 156 0.840 78.219 112.362 187.975 -99.200 -91.000 TYR 157 0.840 86.042 112.091 180.089 -99.200 -91.000 HIS 161 0.900 81.777 107.088 171.493 -99.200 -91.000 HIS 164 0.900 84.625 116.739 179.267 -99.200 -91.000 TYR 165 0.840 77.066 113.121 181.257 -99.200 -91.000 TYR 185 0.840 65.859 111.563 194.507 -99.200 -91.000 PHE 187 1.000 66.315 112.677 200.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ntzE1 SER 1 HA -0.02 0.02 0.20 -0.75 4.49 3.94 1ntzE1 SER 1 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 1ntzE1 SER 1 HB3 0.04 -0.01 0.03 -0.04 3.93 3.95 1ntzE1 HIS 2 H 0.08 0.23 0.14 -0.55 8.41 8.32 1ntzE1 HIS 2 HA 0.00 0.13 0.69 -0.75 4.63 4.70 1ntzE1 HIS 2 HB2 0.00 0.03 0.16 -0.04 3.26 3.42 1ntzE1 HIS 2 HB3 0.00 -0.00 0.13 -0.04 3.20 3.29 1ntzE1 HIS 2 HD2 0.00 0.02 -0.09 -0.04 6.97 6.86 1ntzE1 HIS 2 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 1ntzE1 THR 3 H -0.30 0.21 -0.20 -0.55 8.28 7.44 1ntzE1 THR 3 HA -0.23 0.12 0.41 -0.75 4.39 3.94 1ntzE1 THR 3 HB -0.11 0.02 0.01 -0.04 4.32 4.19 1ntzE1 THR 3 HG23 -0.29 -0.01 0.01 -0.04 1.22 0.89 1ntzE1 ASP 4 H -0.05 0.30 -0.60 -0.55 8.40 7.50 1ntzE1 ASP 4 HA -0.02 0.09 0.55 -0.75 4.63 4.50 1ntzE1 ASP 4 HB2 -0.00 0.09 -0.05 -0.04 2.71 2.71 1ntzE1 ASP 4 HB3 -0.01 -0.06 0.07 -0.04 2.70 2.66 1ntzE1 ILE 5 H -0.01 0.30 -0.49 -0.55 8.25 7.50 1ntzE1 ILE 5 HA 0.02 -0.08 0.52 -0.75 4.18 3.89 1ntzE1 ILE 5 HB 0.05 0.21 0.22 -0.04 1.89 2.32 1ntzE1 ILE 5 HG12 0.03 -0.02 0.05 -0.04 1.49 1.51 1ntzE1 ILE 5 HG13 0.03 -0.05 -0.01 -0.04 1.21 1.13 1ntzE1 ILE 5 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.87 1ntzE1 ILE 5 HD13 0.07 -0.02 0.11 -0.04 0.88 1.00 1ntzE1 LYS 6 H 0.01 0.10 0.31 -0.55 8.42 8.28 1ntzE1 LYS 6 HA 0.01 0.07 0.38 -0.75 4.32 4.04 1ntzE1 LYS 6 HB2 0.01 -0.05 -0.14 -0.04 1.87 1.66 1ntzE1 LYS 6 HB3 0.01 -0.05 0.05 -0.04 1.79 1.76 1ntzE1 LYS 6 HG2 0.00 -0.06 0.04 -0.04 1.46 1.39 1ntzE1 LYS 6 HG3 0.00 0.19 0.13 -0.04 1.46 1.74 1ntzE1 LYS 6 HD2 0.00 -0.03 0.04 -0.04 1.69 1.67 1ntzE1 LYS 6 HD3 0.01 0.01 0.17 -0.04 1.68 1.83 1ntzE1 LYS 6 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 1ntzE1 LYS 6 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1ntzE1 VAL 7 H 0.03 0.21 0.03 -0.55 8.24 7.96 1ntzE1 VAL 7 HA 0.08 0.18 0.67 -0.75 4.13 4.30 1ntzE1 VAL 7 HB 0.09 -0.04 0.06 -0.04 2.12 2.19 1ntzE1 VAL 7 HG13 0.10 0.01 0.02 -0.04 0.97 1.06 1ntzE1 VAL 7 HG23 0.04 0.03 -0.16 -0.04 0.95 0.82 1ntzE1 PRO 8 HA -0.03 -0.04 0.34 -0.51 4.44 4.20 1ntzE1 PRO 8 HB2 -0.32 0.05 -0.02 -0.04 2.28 1.95 1ntzE1 PRO 8 HB3 -0.13 0.02 0.08 -0.04 2.02 1.95 1ntzE1 PRO 8 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 1ntzE1 PRO 8 HG3 -0.01 0.03 0.01 -0.04 2.03 2.01 1ntzE1 PRO 8 HD2 0.16 0.11 0.10 -0.04 3.68 4.01 1ntzE1 PRO 8 HD3 0.06 0.24 -0.00 -0.04 3.65 3.90 1ntzE1 ASP 9 H -0.04 0.07 0.19 -0.55 8.40 8.07 1ntzE1 ASP 9 HA 0.08 0.10 0.60 -0.75 4.63 4.65 1ntzE1 ASP 9 HB2 0.01 0.08 0.19 -0.04 2.71 2.94 1ntzE1 ASP 9 HB3 -0.03 0.01 0.19 -0.04 2.70 2.84 1ntzE1 PHE 10 H 0.24 0.17 0.20 -0.55 8.34 8.39 1ntzE1 PHE 10 HA 0.19 0.24 0.87 -0.75 4.62 5.16 1ntzE1 PHE 10 HB2 0.05 0.04 0.05 -0.04 3.15 3.25 1ntzE1 PHE 10 HB3 0.09 -0.05 0.12 -0.04 3.06 3.19 1ntzE1 PHE 10 HD2 -0.02 0.03 -0.03 -0.04 7.28 7.22 1ntzE1 PHE 10 HE2 -0.11 -0.00 -0.05 -0.04 7.38 7.18 1ntzE1 PHE 10 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.17 1ntzE1 SER 11 H 0.10 0.10 0.02 -0.55 8.46 8.12 1ntzE1 SER 11 HA 0.08 0.14 0.45 -0.75 4.49 4.42 1ntzE1 SER 11 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 1ntzE1 SER 11 HB3 0.02 0.09 0.08 -0.04 3.93 4.08 1ntzE1 ASP 12 H 0.02 0.04 -0.43 -0.55 8.40 7.48 1ntzE1 ASP 12 HA -0.12 0.07 0.27 -0.75 4.63 4.11 1ntzE1 ASP 12 HB2 -0.11 -0.06 -0.02 -0.04 2.71 2.49 1ntzE1 ASP 12 HB3 -0.65 0.06 -0.16 -0.04 2.70 1.92 1ntzE1 TYR 13 H 0.22 0.52 -0.43 -0.55 8.29 8.06 1ntzE1 TYR 13 HA 0.04 0.20 0.97 -0.75 4.56 5.02 1ntzE1 TYR 13 HB2 0.23 0.05 0.05 -0.04 3.06 3.34 1ntzE1 TYR 13 HB3 0.11 -0.05 0.06 -0.04 2.98 3.06 1ntzE1 TYR 13 HD2 0.05 -0.02 -0.02 -0.04 7.15 7.12 1ntzE1 TYR 13 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.73 1ntzE1 ARG 14 H 0.15 0.19 0.04 -0.55 8.46 8.30 1ntzE1 ARG 14 HA 0.08 -0.06 0.47 -0.75 4.34 4.08 1ntzE1 ARG 14 HB2 0.08 -0.09 0.17 -0.04 1.90 2.03 1ntzE1 ARG 14 HB3 0.04 0.35 0.03 -0.04 1.80 2.18 1ntzE1 ARG 14 HG2 0.03 -0.05 0.06 -0.04 1.67 1.67 1ntzE1 ARG 14 HG3 0.10 -0.06 -0.02 -0.04 1.67 1.64 1ntzE1 ARG 14 HD2 0.12 -0.19 -0.17 -0.04 3.22 2.93 1ntzE1 ARG 14 HD3 0.05 0.16 -0.01 -0.04 3.22 3.39 1ntzE1 ARG 15 H 0.02 0.03 0.19 -0.55 8.46 8.15 1ntzE1 ARG 15 HA -0.02 0.13 0.44 -0.75 4.34 4.14 1ntzE1 ARG 15 HB2 -0.02 -0.09 0.04 -0.04 1.90 1.79 1ntzE1 ARG 15 HB3 -0.05 -0.03 0.08 -0.04 1.80 1.76 1ntzE1 ARG 15 HG2 -0.00 0.10 0.10 -0.04 1.67 1.82 1ntzE1 ARG 15 HG3 -0.00 -0.00 0.11 -0.04 1.67 1.73 1ntzE1 ARG 15 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.13 1ntzE1 ARG 15 HD3 -0.06 0.01 0.05 -0.04 3.22 3.17 1ntzE1 PRO 16 HA -0.02 0.16 0.20 -0.51 4.44 4.28 1ntzE1 PRO 16 HB2 -0.04 -0.00 -0.01 -0.04 2.28 2.19 1ntzE1 PRO 16 HB3 -0.03 0.05 0.08 -0.04 2.02 2.08 1ntzE1 PRO 16 HG2 -0.06 0.03 0.08 -0.04 2.03 2.04 1ntzE1 PRO 16 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 1ntzE1 PRO 16 HD2 -0.07 0.02 0.16 -0.04 3.68 3.76 1ntzE1 PRO 16 HD3 -0.05 0.18 0.24 -0.04 3.65 3.98 1ntzE1 GLU 17 H -0.03 0.11 -0.29 -0.55 8.60 7.84 1ntzE1 GLU 17 HA -0.02 0.08 0.31 -0.75 4.29 3.91 1ntzE1 GLU 17 HB2 -0.03 0.02 -0.02 -0.04 2.09 2.02 1ntzE1 GLU 17 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.98 1ntzE1 GLU 17 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 1ntzE1 GLU 17 HG3 -0.04 -0.03 -0.03 -0.04 2.34 2.21 1ntzE1 VAL 18 H -0.01 0.47 -0.81 -0.55 8.24 7.34 1ntzE1 VAL 18 HA -0.00 0.14 0.79 -0.75 4.13 4.30 1ntzE1 VAL 18 HB -0.00 0.03 0.08 -0.04 2.12 2.19 1ntzE1 VAL 18 HG13 -0.00 0.00 0.01 -0.04 0.97 0.94 1ntzE1 VAL 18 HG23 -0.01 -0.03 -0.16 -0.04 0.95 0.71 1ntzE1 LEU 19 H 0.00 0.03 -0.02 -0.55 8.37 7.83 1ntzE1 LEU 19 HA 0.02 0.20 0.78 -0.75 4.35 4.59 1ntzE1 LEU 19 HB2 -0.00 0.20 0.04 -0.04 1.64 1.83 1ntzE1 LEU 19 HB3 0.00 -0.08 0.06 -0.04 1.64 1.57 1ntzE1 LEU 19 HG 0.01 0.25 -0.21 -0.04 1.64 1.64 1ntzE1 LEU 19 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1ntzE1 LEU 19 HD23 0.02 -0.00 0.15 -0.04 0.89 1.01 1ntzE1 ASP 20 H 0.00 0.03 0.13 -0.55 8.40 8.01 1ntzE1 ASP 20 HA 0.01 0.20 1.01 -0.75 4.63 5.09 1ntzE1 ASP 20 HB2 -0.00 0.05 0.07 -0.04 2.71 2.79 1ntzE1 ASP 20 HB3 0.00 -0.01 0.12 -0.04 2.70 2.77 1ntzE1 SER 21 H 0.01 0.21 0.20 -0.55 8.46 8.34 1ntzE1 SER 21 HA 0.01 0.14 0.47 -0.75 4.49 4.36 1ntzE1 SER 21 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.91 1ntzE1 SER 21 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 1ntzE1 THR 22 H 0.00 -0.03 -0.15 -0.55 8.28 7.55 1ntzE1 THR 22 HA 0.00 0.11 0.47 -0.75 4.39 4.23 1ntzE1 THR 22 HB 0.00 -0.06 0.10 -0.04 4.32 4.33 1ntzE1 THR 22 HG23 0.00 -0.01 -0.13 -0.04 1.22 1.04 1ntzE1 LYS 23 H 0.00 0.23 -0.39 -0.55 8.42 7.70 1ntzE1 LYS 23 HA 0.00 0.21 0.99 -0.75 4.32 4.77 1ntzE1 LYS 23 HB2 -0.00 -0.05 -0.04 -0.04 1.87 1.75 1ntzE1 LYS 23 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 1ntzE1 LYS 23 HG2 0.00 0.24 -0.11 -0.04 1.46 1.55 1ntzE1 LYS 23 HG3 -0.00 -0.03 -0.13 -0.04 1.46 1.26 1ntzE1 LYS 23 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1ntzE1 LYS 23 HD3 -0.00 -0.10 0.09 -0.04 1.68 1.62 1ntzE1 LYS 23 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 1ntzE1 LYS 23 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1ntzE1 SER 24 H -0.00 0.07 0.15 -0.55 8.46 8.14 1ntzE1 SER 24 HA -0.00 0.11 0.40 -0.75 4.49 4.25 1ntzE1 SER 24 HB2 -0.00 0.07 0.18 -0.04 3.95 4.15 1ntzE1 SER 24 HB3 -0.00 -0.26 0.05 -0.04 3.93 3.67 1ntzE1 SER 25 H -0.00 0.07 0.27 -0.55 8.46 8.25 1ntzE1 SER 25 HA -0.01 0.28 0.89 -0.75 4.49 4.90 1ntzE1 SER 25 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 1ntzE1 SER 25 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.89 1ntzE1 LYS 26 H -0.00 -0.03 0.16 -0.55 8.42 7.99 1ntzE1 LYS 26 HA 0.00 0.11 0.39 -0.75 4.32 4.06 1ntzE1 LYS 26 HB2 0.00 -0.02 0.11 -0.04 1.87 1.91 1ntzE1 LYS 26 HB3 0.00 0.08 0.04 -0.04 1.79 1.87 1ntzE1 LYS 26 HG2 0.00 0.01 0.07 -0.04 1.46 1.50 1ntzE1 LYS 26 HG3 0.00 -0.01 0.11 -0.04 1.46 1.51 1ntzE1 LYS 26 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 1ntzE1 LYS 26 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1ntzE1 LYS 26 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1ntzE1 LYS 26 HE3 0.00 0.02 0.03 -0.04 2.99 2.99 1ntzE1 GLU 27 H -0.00 0.06 -0.42 -0.55 8.60 7.69 1ntzE1 GLU 27 HA 0.00 0.11 0.39 -0.75 4.29 4.04 1ntzE1 GLU 27 HB2 -0.00 0.06 0.03 -0.04 2.09 2.14 1ntzE1 GLU 27 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 1ntzE1 GLU 27 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 1ntzE1 GLU 27 HG3 -0.00 -0.04 -0.04 -0.04 2.34 2.21 1ntzE1 SER 28 H -0.00 0.20 -0.18 -0.55 8.46 7.93 1ntzE1 SER 28 HA -0.00 0.08 0.42 -0.75 4.49 4.24 1ntzE1 SER 28 HB2 -0.01 -0.08 0.08 -0.04 3.95 3.89 1ntzE1 SER 28 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 1ntzE1 SER 29 H -0.00 0.29 -0.54 -0.55 8.46 7.67 1ntzE1 SER 29 HA -0.01 0.03 0.37 -0.75 4.49 4.13 1ntzE1 SER 29 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 1ntzE1 SER 29 HB3 0.00 0.06 0.10 -0.04 3.93 4.05 1ntzE1 GLU 30 H 0.01 0.33 -0.10 -0.55 8.60 8.30 1ntzE1 GLU 30 HA 0.03 0.06 0.36 -0.75 4.29 3.98 1ntzE1 GLU 30 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 1ntzE1 GLU 30 HB3 0.03 0.02 0.09 -0.04 1.99 2.08 1ntzE1 GLU 30 HG2 0.02 -0.06 0.09 -0.04 2.34 2.35 1ntzE1 GLU 30 HG3 0.01 0.19 0.15 -0.04 2.34 2.65 1ntzE1 ALA 31 H 0.01 0.20 -0.18 -0.55 8.40 7.89 1ntzE1 ALA 31 HA 0.04 0.05 0.45 -0.75 4.34 4.13 1ntzE1 ALA 31 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 1ntzE1 ARG 32 H 0.00 0.59 -0.16 -0.55 8.46 8.34 1ntzE1 ARG 32 HA 0.02 0.02 0.50 -0.75 4.34 4.12 1ntzE1 ARG 32 HB2 -0.01 0.13 0.16 -0.04 1.90 2.14 1ntzE1 ARG 32 HB3 -0.02 -0.02 0.00 -0.04 1.80 1.72 1ntzE1 ARG 32 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.61 1ntzE1 ARG 32 HG3 -0.03 -0.05 -0.00 -0.04 1.67 1.55 1ntzE1 ARG 32 HD2 -0.02 -0.08 -0.07 -0.04 3.22 3.00 1ntzE1 ARG 32 HD3 -0.02 -0.02 -0.15 -0.04 3.22 2.99 1ntzE1 LYS 33 H -0.02 0.73 0.04 -0.55 8.42 8.61 1ntzE1 LYS 33 HA -0.30 0.03 0.45 -0.75 4.32 3.75 1ntzE1 LYS 33 HB2 0.05 0.04 0.02 -0.04 1.87 1.94 1ntzE1 LYS 33 HB3 -0.16 -0.03 0.06 -0.04 1.79 1.62 1ntzE1 LYS 33 HG2 -0.02 0.27 0.12 -0.04 1.46 1.79 1ntzE1 LYS 33 HG3 0.04 -0.06 -0.05 -0.04 1.46 1.35 1ntzE1 LYS 33 HD2 0.06 -0.00 -0.01 -0.04 1.69 1.70 1ntzE1 LYS 33 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.54 1ntzE1 LYS 33 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 1ntzE1 LYS 33 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1ntzE1 GLY 34 H 0.03 0.66 -0.14 -0.55 8.43 8.43 1ntzE1 GLY 34 HA2 0.10 -0.02 0.40 -0.51 4.01 3.98 1ntzE1 GLY 34 HA3 0.07 0.08 0.38 -0.51 4.01 4.04 1ntzE1 PHE 35 H 0.16 0.72 -0.05 -0.55 8.34 8.62 1ntzE1 PHE 35 HA -0.00 -0.01 0.36 -0.75 4.62 4.21 1ntzE1 PHE 35 HB2 -0.02 0.04 0.17 -0.04 3.15 3.29 1ntzE1 PHE 35 HB3 -0.04 0.10 0.17 -0.04 3.06 3.25 1ntzE1 PHE 35 HD2 -0.02 0.02 -0.04 -0.04 7.28 7.19 1ntzE1 PHE 35 HE2 -0.01 0.00 -0.00 -0.04 7.38 7.33 1ntzE1 PHE 35 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 1ntzE1 SER 36 H -0.00 0.45 -0.17 -0.55 8.46 8.19 1ntzE1 SER 36 HA -0.13 0.03 0.53 -0.75 4.49 4.16 1ntzE1 SER 36 HB2 -0.26 0.09 0.17 -0.04 3.95 3.91 1ntzE1 SER 36 HB3 -0.17 -0.04 0.05 -0.04 3.93 3.73 1ntzE1 TYR 37 H -0.07 0.68 -0.11 -0.55 8.29 8.24 1ntzE1 TYR 37 HA -0.04 0.05 0.73 -0.75 4.56 4.56 1ntzE1 TYR 37 HB2 -0.01 0.14 0.13 -0.04 3.06 3.28 1ntzE1 TYR 37 HB3 -0.02 -0.07 0.06 -0.04 2.98 2.91 1ntzE1 TYR 37 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.03 1ntzE1 TYR 37 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 1ntzE1 LEU 38 H -0.02 0.68 0.00 -0.55 8.37 8.49 1ntzE1 LEU 38 HA -0.01 -0.01 0.44 -0.75 4.35 4.02 1ntzE1 LEU 38 HB2 -0.03 0.09 0.13 -0.04 1.64 1.79 1ntzE1 LEU 38 HB3 -0.20 0.13 0.18 -0.04 1.64 1.71 1ntzE1 LEU 38 HG -0.08 -0.03 -0.10 -0.04 1.64 1.38 1ntzE1 LEU 38 HD13 -0.01 -0.02 0.07 -0.04 0.93 0.92 1ntzE1 LEU 38 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.82 1ntzE1 VAL 39 H -0.22 0.41 -0.22 -0.55 8.24 7.66 1ntzE1 VAL 39 HA -0.14 0.00 0.36 -0.75 4.13 3.61 1ntzE1 VAL 39 HB -0.15 0.17 0.16 -0.04 2.12 2.26 1ntzE1 VAL 39 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.78 1ntzE1 VAL 39 HG23 -0.42 0.04 0.09 -0.04 0.95 0.62 1ntzE1 THR 40 H 0.00 0.32 -0.21 -0.55 8.28 7.84 1ntzE1 THR 40 HA -0.00 0.02 0.42 -0.75 4.39 4.08 1ntzE1 THR 40 HB 0.03 -0.05 0.11 -0.04 4.32 4.37 1ntzE1 THR 40 HG23 0.06 0.07 0.11 -0.04 1.22 1.43 1ntzE1 ALA 41 H 0.01 0.66 -0.14 -0.55 8.40 8.38 1ntzE1 ALA 41 HA -0.01 0.01 0.50 -0.75 4.34 4.08 1ntzE1 ALA 41 HB3 -0.01 0.01 0.14 -0.04 1.41 1.52 1ntzE1 THR 42 H -0.03 0.79 0.08 -0.55 8.28 8.58 1ntzE1 THR 42 HA -0.02 -0.02 0.38 -0.75 4.39 3.98 1ntzE1 THR 42 HB -0.04 0.11 0.13 -0.04 4.32 4.48 1ntzE1 THR 42 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.13 1ntzE1 THR 43 H -0.02 0.51 -0.25 -0.55 8.28 7.97 1ntzE1 THR 43 HA -0.01 -0.00 0.45 -0.75 4.39 4.07 1ntzE1 THR 43 HB -0.01 0.15 0.19 -0.04 4.32 4.62 1ntzE1 THR 43 HG23 -0.00 -0.03 -0.03 -0.04 1.22 1.12 1ntzE1 THR 44 H -0.00 0.60 -0.04 -0.55 8.28 8.28 1ntzE1 THR 44 HA 0.00 -0.02 0.48 -0.75 4.39 4.10 1ntzE1 THR 44 HB -0.00 -0.06 0.06 -0.04 4.32 4.28 1ntzE1 THR 44 HG23 -0.01 0.03 0.10 -0.04 1.22 1.30 1ntzE1 VAL 45 H 0.00 0.67 -0.11 -0.55 8.24 8.25 1ntzE1 VAL 45 HA 0.02 -0.01 0.43 -0.75 4.13 3.82 1ntzE1 VAL 45 HB -0.00 0.18 0.20 -0.04 2.12 2.46 1ntzE1 VAL 45 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1ntzE1 VAL 45 HG23 0.00 0.03 0.02 -0.04 0.95 0.95 1ntzE1 GLY 46 H 0.00 0.52 -0.19 -0.55 8.43 8.23 1ntzE1 GLY 46 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 1ntzE1 GLY 46 HA3 0.00 0.06 0.37 -0.51 4.01 3.94 1ntzE1 VAL 47 H 0.02 0.75 0.06 -0.55 8.24 8.53 1ntzE1 VAL 47 HA 0.04 -0.02 0.40 -0.75 4.13 3.80 1ntzE1 VAL 47 HB 0.01 0.07 0.19 -0.04 2.12 2.36 1ntzE1 VAL 47 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1ntzE1 VAL 47 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 1ntzE1 ALA 48 H 0.04 0.75 -0.18 -0.55 8.40 8.46 1ntzE1 ALA 48 HA 0.01 -0.04 0.38 -0.75 4.34 3.93 1ntzE1 ALA 48 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 1ntzE1 TYR 49 H 0.16 0.60 -0.07 -0.55 8.29 8.43 1ntzE1 TYR 49 HA -0.00 -0.03 0.38 -0.75 4.56 4.15 1ntzE1 TYR 49 HB2 -0.00 0.00 0.15 -0.04 3.06 3.17 1ntzE1 TYR 49 HB3 -0.00 0.23 0.23 -0.04 2.98 3.40 1ntzE1 TYR 49 HD2 0.00 0.02 -0.10 -0.04 7.15 7.03 1ntzE1 TYR 49 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 1ntzE1 ALA 50 H 0.18 0.46 -0.14 -0.55 8.40 8.36 1ntzE1 ALA 50 HA 0.06 -0.01 0.46 -0.75 4.34 4.11 1ntzE1 ALA 50 HB3 0.10 0.01 0.11 -0.04 1.41 1.58 1ntzE1 ALA 51 H 0.02 0.91 0.08 -0.55 8.40 8.86 1ntzE1 ALA 51 HA -0.02 -0.05 0.38 -0.75 4.34 3.89 1ntzE1 ALA 51 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.44 1ntzE1 LYS 52 H -0.05 0.84 -0.07 -0.55 8.42 8.58 1ntzE1 LYS 52 HA -0.05 -0.03 0.41 -0.75 4.32 3.90 1ntzE1 LYS 52 HB2 -0.11 0.24 0.22 -0.04 1.87 2.18 1ntzE1 LYS 52 HB3 -0.14 -0.02 0.06 -0.04 1.79 1.64 1ntzE1 LYS 52 HG2 -0.05 -0.06 0.05 -0.04 1.46 1.37 1ntzE1 LYS 52 HG3 -0.04 0.00 0.04 -0.04 1.46 1.42 1ntzE1 LYS 52 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.58 1ntzE1 LYS 52 HD3 -0.08 0.02 0.01 -0.04 1.68 1.59 1ntzE1 LYS 52 HE2 -0.09 0.00 -0.01 -0.04 2.99 2.85 1ntzE1 LYS 52 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.81 1ntzE1 ASN 53 H -0.18 0.54 -0.03 -0.55 8.53 8.31 1ntzE1 ASN 53 HA -0.09 -0.05 0.35 -0.75 4.76 4.22 1ntzE1 ASN 53 HB2 -0.14 0.12 0.22 -0.04 2.88 3.03 1ntzE1 ASN 53 HB3 -0.08 -0.06 0.06 -0.04 2.79 2.67 1ntzE1 ASN 53 HD21 -0.89 -0.05 0.03 -0.04 7.03 6.07 1ntzE1 ASN 53 HD22 -0.44 -0.03 0.02 -0.04 7.74 7.25 1ntzE1 VAL 54 H -0.02 0.57 -0.02 -0.55 8.24 8.22 1ntzE1 VAL 54 HA 0.11 0.00 0.42 -0.75 4.13 3.91 1ntzE1 VAL 54 HB -0.05 0.03 -0.01 -0.04 2.12 2.05 1ntzE1 VAL 54 HG13 0.14 -0.02 0.04 -0.04 0.97 1.09 1ntzE1 VAL 54 HG23 0.01 0.05 0.08 -0.04 0.95 1.04 1ntzE1 VAL 55 H -0.02 0.65 -0.02 -0.55 8.24 8.30 1ntzE1 VAL 55 HA -0.04 -0.02 0.49 -0.75 4.13 3.81 1ntzE1 VAL 55 HB -0.03 0.17 0.24 -0.04 2.12 2.46 1ntzE1 VAL 55 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.83 1ntzE1 VAL 55 HG23 -0.07 -0.02 0.06 -0.04 0.95 0.88 1ntzE1 SER 56 H -0.00 1.01 0.11 -0.55 8.46 9.02 1ntzE1 SER 56 HA 0.01 -0.03 0.35 -0.75 4.49 4.07 1ntzE1 SER 56 HB2 -0.02 0.07 0.10 -0.04 3.95 4.06 1ntzE1 SER 56 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 1ntzE1 GLN 57 H 0.06 0.67 -0.10 -0.55 8.47 8.55 1ntzE1 GLN 57 HA 0.01 -0.03 0.43 -0.75 4.36 4.02 1ntzE1 GLN 57 HB2 0.12 0.10 0.20 -0.04 2.15 2.53 1ntzE1 GLN 57 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.97 1ntzE1 GLN 57 HG2 -0.00 -0.08 0.05 -0.04 2.40 2.32 1ntzE1 GLN 57 HG3 0.01 0.17 0.15 -0.04 2.39 2.67 1ntzE1 GLN 57 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 1ntzE1 GLN 57 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 1ntzE1 PHE 58 H 0.37 0.56 -0.09 -0.55 8.34 8.63 1ntzE1 PHE 58 HA -0.01 -0.01 0.38 -0.75 4.62 4.23 1ntzE1 PHE 58 HB2 -0.02 0.13 0.21 -0.04 3.15 3.43 1ntzE1 PHE 58 HB3 -0.01 -0.04 0.01 -0.04 3.06 2.97 1ntzE1 PHE 58 HD2 -0.01 0.18 0.09 -0.04 7.28 7.50 1ntzE1 PHE 58 HE2 -0.01 -0.04 0.01 -0.04 7.38 7.30 1ntzE1 PHE 58 HZ -0.01 -0.04 -0.00 -0.04 7.32 7.23 1ntzE1 VAL 59 H 0.12 0.56 -0.16 -0.55 8.24 8.21 1ntzE1 VAL 59 HA 0.05 0.02 0.50 -0.75 4.13 3.95 1ntzE1 VAL 59 HB 0.03 0.09 0.21 -0.04 2.12 2.41 1ntzE1 VAL 59 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1ntzE1 VAL 59 HG23 0.03 0.02 0.01 -0.04 0.95 0.96 1ntzE1 SER 60 H 0.02 0.81 0.06 -0.55 8.46 8.80 1ntzE1 SER 60 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 1ntzE1 SER 60 HB2 -0.01 0.12 0.15 -0.04 3.95 4.17 1ntzE1 SER 60 HB3 -0.02 -0.10 0.05 -0.04 3.93 3.82 1ntzE1 SER 61 H -0.03 0.38 -0.48 -0.55 8.46 7.79 1ntzE1 SER 61 HA -0.06 -0.04 0.36 -0.75 4.49 4.00 1ntzE1 SER 61 HB2 -0.11 -0.10 0.14 -0.04 3.95 3.83 1ntzE1 SER 61 HB3 -0.15 0.06 0.12 -0.04 3.93 3.92 1ntzE1 MET 62 H -0.01 0.40 -0.58 -0.55 8.47 7.73 1ntzE1 MET 62 HA -0.02 0.18 0.94 -0.75 4.52 4.87 1ntzE1 MET 62 HB2 -0.00 0.05 0.13 -0.04 2.15 2.29 1ntzE1 MET 62 HB3 -0.01 -0.07 0.20 -0.04 2.03 2.11 1ntzE1 MET 62 HG2 0.00 -0.03 -0.15 -0.04 2.63 2.41 1ntzE1 MET 62 HG3 0.02 0.20 0.06 -0.04 2.56 2.80 1ntzE1 MET 62 HE3 0.04 -0.01 0.00 -0.04 2.10 2.09 1ntzE1 SER 63 H -0.02 0.29 -0.15 -0.55 8.46 8.03 1ntzE1 SER 63 HA -0.02 0.22 1.08 -0.75 4.49 5.01 1ntzE1 SER 63 HB2 -0.02 -0.13 0.22 -0.04 3.95 3.98 1ntzE1 SER 63 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 1ntzE1 ALA 64 H -0.03 0.07 0.12 -0.55 8.40 8.01 1ntzE1 ALA 64 HA -0.03 0.18 0.48 -0.75 4.34 4.22 1ntzE1 ALA 64 HB3 -0.03 -0.03 0.14 -0.04 1.41 1.45 1ntzE1 SER 65 H -0.03 0.21 0.08 -0.55 8.46 8.18 1ntzE1 SER 65 HA -0.03 0.09 0.24 -0.75 4.49 4.04 1ntzE1 SER 65 HB2 -0.03 0.01 -0.14 -0.04 3.95 3.75 1ntzE1 SER 65 HB3 -0.02 -0.38 0.24 -0.04 3.93 3.73 1ntzE1 ALA 66 H -0.02 0.28 0.05 -0.55 8.40 8.16 1ntzE1 ALA 66 HA -0.02 0.15 0.66 -0.75 4.34 4.38 1ntzE1 ALA 66 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 1ntzE1 ASP 67 H -0.03 0.07 -0.97 -0.55 8.40 6.93 1ntzE1 ASP 67 HA -0.04 0.13 0.77 -0.75 4.63 4.73 1ntzE1 ASP 67 HB2 -0.03 0.02 -0.05 -0.04 2.71 2.62 1ntzE1 ASP 67 HB3 -0.04 0.07 0.09 -0.04 2.70 2.79 1ntzE1 VAL 68 H -0.03 0.04 -0.18 -0.55 8.24 7.51 1ntzE1 VAL 68 HA -0.04 0.22 0.69 -0.75 4.13 4.25 1ntzE1 VAL 68 HB -0.03 -0.02 -0.01 -0.04 2.12 2.02 1ntzE1 VAL 68 HG13 -0.03 0.02 -0.00 -0.04 0.97 0.92 1ntzE1 VAL 68 HG23 -0.03 -0.01 -0.10 -0.04 0.95 0.78 1ntzE1 LEU 69 H -0.04 -0.14 0.00 -0.55 8.37 7.64 1ntzE1 LEU 69 HA -0.04 0.04 0.29 -0.75 4.35 3.88 1ntzE1 LEU 69 HB2 -0.06 0.04 0.07 -0.04 1.64 1.66 1ntzE1 LEU 69 HB3 -0.06 -0.10 0.11 -0.04 1.64 1.55 1ntzE1 LEU 69 HG -0.03 0.09 0.13 -0.04 1.64 1.78 1ntzE1 LEU 69 HD13 -0.04 0.01 0.04 -0.04 0.93 0.90 1ntzE1 LEU 69 HD23 -0.03 -0.00 0.05 -0.04 0.89 0.87 1ntzE1 ALA 70 H -0.10 0.07 0.01 -0.55 8.40 7.83 1ntzE1 ALA 70 HA -0.19 -0.08 0.27 -0.75 4.34 3.59 1ntzE1 ALA 70 HB3 -0.12 0.07 -0.02 -0.04 1.41 1.30 1ntzE1 MET 71 H -0.05 -0.06 -0.46 -0.55 8.47 7.35 1ntzE1 MET 71 HA -0.01 0.14 0.38 -0.75 4.52 4.28 1ntzE1 MET 71 HB2 -0.02 0.04 0.05 -0.04 2.15 2.19 1ntzE1 MET 71 HB3 -0.00 -0.30 0.16 -0.04 2.03 1.85 1ntzE1 MET 71 HG2 0.00 0.05 -0.03 -0.04 2.63 2.61 1ntzE1 MET 71 HG3 0.00 -0.02 -0.01 -0.04 2.56 2.49 1ntzE1 MET 71 HE3 0.02 -0.05 0.02 -0.04 2.10 2.05 1ntzE1 SER 72 H 0.02 0.04 0.04 -0.55 8.46 8.01 1ntzE1 SER 72 HA 0.10 0.02 0.41 -0.75 4.49 4.26 1ntzE1 SER 72 HB2 0.12 0.10 -0.07 -0.04 3.95 4.06 1ntzE1 SER 72 HB3 0.47 0.02 0.11 -0.04 3.93 4.50 1ntzE1 LYS 73 H 0.55 0.14 0.26 -0.55 8.42 8.82 1ntzE1 LYS 73 HA 0.24 0.24 0.49 -0.75 4.32 4.54 1ntzE1 LYS 73 HB2 0.07 -0.02 -0.20 -0.04 1.87 1.69 1ntzE1 LYS 73 HB3 0.04 -0.02 0.17 -0.04 1.79 1.93 1ntzE1 LYS 73 HG2 0.17 -0.12 0.17 -0.04 1.46 1.63 1ntzE1 LYS 73 HG3 0.12 0.22 0.12 -0.04 1.46 1.88 1ntzE1 LYS 73 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.61 1ntzE1 LYS 73 HD3 0.03 0.07 -0.01 -0.04 1.68 1.73 1ntzE1 LYS 73 HE2 0.07 -0.17 0.04 -0.04 2.99 2.88 1ntzE1 LYS 73 HE3 0.05 0.03 0.04 -0.04 2.99 3.06 1ntzE1 ILE 74 H 0.12 -0.13 -0.41 -0.55 8.25 7.27 1ntzE1 ILE 74 HA -0.06 0.00 0.25 -0.75 4.18 3.63 1ntzE1 ILE 74 HB 0.03 -0.04 0.04 -0.04 1.89 1.87 1ntzE1 ILE 74 HG12 -0.29 0.07 -0.29 -0.04 1.49 0.94 1ntzE1 ILE 74 HG13 -0.08 -0.02 0.05 -0.04 1.21 1.11 1ntzE1 ILE 74 HG23 -0.36 -0.01 -0.09 -0.04 0.93 0.43 1ntzE1 ILE 74 HD13 -0.10 -0.01 -0.03 -0.04 0.88 0.70 1ntzE1 GLU 75 H -0.11 0.11 0.18 -0.55 8.60 8.23 1ntzE1 GLU 75 HA -0.20 0.26 1.03 -0.75 4.29 4.63 1ntzE1 GLU 75 HB2 -0.09 -0.06 0.17 -0.04 2.09 2.07 1ntzE1 GLU 75 HB3 -0.11 -0.06 0.01 -0.04 1.99 1.79 1ntzE1 GLU 75 HG2 -0.10 0.10 0.02 -0.04 2.34 2.31 1ntzE1 GLU 75 HG3 -0.07 0.03 0.03 -0.04 2.34 2.30 1ntzE1 ILE 76 H -0.29 0.64 0.30 -0.55 8.25 8.35 1ntzE1 ILE 76 HA -0.29 0.13 0.93 -0.75 4.18 4.19 1ntzE1 ILE 76 HB -0.44 0.04 0.06 -0.04 1.89 1.51 1ntzE1 ILE 76 HG12 -1.59 0.01 -0.13 -0.04 1.49 -0.26 1ntzE1 ILE 76 HG13 -0.64 -0.06 -0.54 -0.04 1.21 -0.07 1ntzE1 ILE 76 HG23 -0.25 -0.01 -0.25 -0.04 0.93 0.38 1ntzE1 ILE 76 HD13 -0.71 0.01 -0.15 -0.04 0.88 -0.01 1ntzE1 LYS 77 H -0.07 0.18 0.13 -0.55 8.42 8.10 1ntzE1 LYS 77 HA -0.08 0.17 0.74 -0.75 4.32 4.40 1ntzE1 LYS 77 HB2 -0.02 0.03 0.11 -0.04 1.87 1.95 1ntzE1 LYS 77 HB3 0.02 -0.00 0.18 -0.04 1.79 1.95 1ntzE1 LYS 77 HG2 0.01 -0.16 -0.09 -0.04 1.46 1.19 1ntzE1 LYS 77 HG3 -0.01 0.02 0.02 -0.04 1.46 1.46 1ntzE1 LYS 77 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 1ntzE1 LYS 77 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 1ntzE1 LYS 77 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.88 1ntzE1 LYS 77 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1ntzE1 LEU 78 H -0.13 0.82 0.35 -0.55 8.37 8.86 1ntzE1 LEU 78 HA -0.25 0.08 0.31 -0.75 4.35 3.74 1ntzE1 LEU 78 HB2 -0.11 -0.03 0.06 -0.04 1.64 1.51 1ntzE1 LEU 78 HB3 -0.27 0.03 -0.01 -0.04 1.64 1.34 1ntzE1 LEU 78 HG -0.35 0.05 -0.25 -0.04 1.64 1.05 1ntzE1 LEU 78 HD13 -0.20 -0.03 -0.37 -0.04 0.93 0.29 1ntzE1 LEU 78 HD23 -1.62 -0.01 -0.15 -0.04 0.89 -0.92 1ntzE1 SER 79 H 0.05 0.09 -0.11 -0.55 8.46 7.94 1ntzE1 SER 79 HA 0.19 0.16 0.43 -0.75 4.49 4.51 1ntzE1 SER 79 HB2 0.08 0.02 0.09 -0.04 3.95 4.10 1ntzE1 SER 79 HB3 0.08 -0.01 0.07 -0.04 3.93 4.03 1ntzE1 ASP 80 H 0.11 0.29 -0.55 -0.55 8.40 7.70 1ntzE1 ASP 80 HA 0.09 0.07 0.55 -0.75 4.63 4.59 1ntzE1 ASP 80 HB2 0.12 0.21 0.05 -0.04 2.71 3.05 1ntzE1 ASP 80 HB3 0.10 -0.03 0.06 -0.04 2.70 2.79 1ntzE1 ILE 81 H 0.26 0.34 -0.27 -0.55 8.25 8.04 1ntzE1 ILE 81 HA 0.17 0.15 0.86 -0.75 4.18 4.61 1ntzE1 ILE 81 HB 0.62 0.02 0.18 -0.04 1.89 2.67 1ntzE1 ILE 81 HG12 0.21 -0.00 -0.11 -0.04 1.49 1.55 1ntzE1 ILE 81 HG13 0.23 -0.11 -0.16 -0.04 1.21 1.13 1ntzE1 ILE 81 HG23 0.26 0.02 0.04 -0.04 0.93 1.21 1ntzE1 ILE 81 HD13 0.29 0.03 -0.05 -0.04 0.88 1.11 1ntzE1 PRO 82 HA 0.09 0.08 0.47 -0.51 4.44 4.57 1ntzE1 PRO 82 HB2 -0.03 0.03 0.00 -0.04 2.28 2.24 1ntzE1 PRO 82 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1ntzE1 PRO 82 HG2 0.01 -0.01 -0.06 -0.04 2.03 1.93 1ntzE1 PRO 82 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 1ntzE1 PRO 82 HD2 0.09 0.10 0.22 -0.04 3.68 4.04 1ntzE1 PRO 82 HD3 0.08 0.21 -0.09 -0.04 3.65 3.81 1ntzE1 GLU 83 H -0.27 0.07 0.12 -0.55 8.60 7.97 1ntzE1 GLU 83 HA -0.68 0.09 0.32 -0.75 4.29 3.27 1ntzE1 GLU 83 HB2 -0.24 -0.02 0.15 -0.04 2.09 1.93 1ntzE1 GLU 83 HB3 -0.27 -0.05 -0.06 -0.04 1.99 1.57 1ntzE1 GLU 83 HG2 -0.93 0.11 -0.06 -0.04 2.34 1.42 1ntzE1 GLU 83 HG3 -0.55 0.01 0.06 -0.04 2.34 1.82 1ntzE1 GLY 84 H -0.18 0.58 0.21 -0.55 8.43 8.49 1ntzE1 GLY 84 HA2 -0.09 -0.07 0.40 -0.51 4.01 3.74 1ntzE1 GLY 84 HA3 -0.09 0.07 0.67 -0.51 4.01 4.15 1ntzE1 LYS 85 H -0.04 0.37 -0.02 -0.55 8.42 8.17 1ntzE1 LYS 85 HA -0.03 0.14 0.88 -0.75 4.32 4.55 1ntzE1 LYS 85 HB2 -0.01 -0.00 -0.10 -0.04 1.87 1.72 1ntzE1 LYS 85 HB3 0.04 0.05 0.03 -0.04 1.79 1.88 1ntzE1 LYS 85 HG2 -0.00 0.01 -0.17 -0.04 1.46 1.25 1ntzE1 LYS 85 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1ntzE1 LYS 85 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1ntzE1 LYS 85 HD3 0.04 0.01 -0.04 -0.04 1.68 1.65 1ntzE1 LYS 85 HE2 -0.02 0.03 -0.10 -0.04 2.99 2.87 1ntzE1 LYS 85 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1ntzE1 ASN 86 H -0.04 0.18 0.13 -0.55 8.53 8.26 1ntzE1 ASN 86 HA 0.05 0.16 0.86 -0.75 4.76 5.08 1ntzE1 ASN 86 HB2 -0.08 0.03 -0.02 -0.04 2.88 2.77 1ntzE1 ASN 86 HB3 -0.11 -0.03 0.16 -0.04 2.79 2.76 1ntzE1 ASN 86 HD21 -1.14 0.01 -0.21 -0.04 7.03 5.64 1ntzE1 ASN 86 HD22 -0.31 -0.04 -0.09 -0.04 7.74 7.26 1ntzE1 MET 87 H 0.12 0.54 0.19 -0.55 8.47 8.76 1ntzE1 MET 87 HA -0.06 0.09 0.84 -0.75 4.52 4.64 1ntzE1 MET 87 HB2 0.05 -0.01 0.01 -0.04 2.15 2.16 1ntzE1 MET 87 HB3 0.16 0.09 0.18 -0.04 2.03 2.41 1ntzE1 MET 87 HG2 -0.13 -0.03 -0.08 -0.04 2.63 2.35 1ntzE1 MET 87 HG3 -0.70 0.05 -0.27 -0.04 2.56 1.60 1ntzE1 MET 87 HE3 -0.30 0.00 0.00 -0.04 2.10 1.76 1ntzE1 ALA 88 H -0.09 0.15 0.19 -0.55 8.40 8.10 1ntzE1 ALA 88 HA 0.30 0.28 0.89 -0.75 4.34 5.05 1ntzE1 ALA 88 HB3 0.20 -0.01 0.02 -0.04 1.41 1.59 1ntzE1 PHE 89 H 0.31 0.58 0.38 -0.55 8.34 9.05 1ntzE1 PHE 89 HA 0.06 0.17 0.85 -0.75 4.62 4.94 1ntzE1 PHE 89 HB2 0.03 0.04 -0.01 -0.04 3.15 3.16 1ntzE1 PHE 89 HB3 0.04 -0.04 0.03 -0.04 3.06 3.05 1ntzE1 PHE 89 HD2 0.02 0.05 -0.06 -0.04 7.28 7.25 1ntzE1 PHE 89 HE2 0.00 0.01 -0.06 -0.04 7.38 7.29 1ntzE1 PHE 89 HZ -0.00 -0.01 -0.08 -0.04 7.32 7.19 1ntzE1 LYS 90 H 0.24 0.17 0.12 -0.55 8.42 8.40 1ntzE1 LYS 90 HA 0.14 0.24 0.83 -0.75 4.32 4.77 1ntzE1 LYS 90 HB2 0.09 0.04 -0.01 -0.04 1.87 1.94 1ntzE1 LYS 90 HB3 0.11 -0.03 0.15 -0.04 1.79 1.98 1ntzE1 LYS 90 HG2 0.06 -0.16 -0.27 -0.04 1.46 1.05 1ntzE1 LYS 90 HG3 0.05 0.09 -0.22 -0.04 1.46 1.35 1ntzE1 LYS 90 HD2 0.04 0.05 -0.06 -0.04 1.69 1.67 1ntzE1 LYS 90 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.64 1ntzE1 LYS 90 HE2 0.01 -0.13 -0.05 -0.04 2.99 2.78 1ntzE1 LYS 90 HE3 0.01 0.10 -0.08 -0.04 2.99 2.97 1ntzE1 TRP 91 H 0.21 1.13 0.21 -0.55 7.97 8.97 1ntzE1 TRP 91 HA -0.01 0.05 0.92 -0.75 4.62 4.83 1ntzE1 TRP 91 HB2 -0.01 -0.01 -0.22 -0.04 3.23 2.95 1ntzE1 TRP 91 HB3 -0.03 0.09 -0.04 -0.04 3.23 3.21 1ntzE1 TRP 91 HD1 -0.04 -0.09 0.04 -0.04 7.22 7.08 1ntzE1 TRP 91 HE1 -0.05 -0.18 0.07 -0.04 10.20 10.01 1ntzE1 TRP 91 HE3 -0.05 0.02 -0.14 -0.04 7.59 7.38 1ntzE1 TRP 91 HZ2 -0.03 -0.01 -0.08 -0.04 7.44 7.27 1ntzE1 TRP 91 HZ3 -0.04 0.01 -0.10 -0.04 7.13 6.97 1ntzE1 TRP 91 HH2 -0.02 -0.05 -0.05 -0.04 7.19 7.03 1ntzE1 ARG 92 H -0.19 0.12 0.06 -0.55 8.46 7.90 1ntzE1 ARG 92 HA -0.26 -0.06 0.28 -0.75 4.34 3.55 1ntzE1 ARG 92 HB2 -0.82 0.20 -0.00 -0.04 1.90 1.23 1ntzE1 ARG 92 HB3 -0.44 0.02 0.17 -0.04 1.80 1.51 1ntzE1 ARG 92 HG2 -0.48 -0.11 -0.15 -0.04 1.67 0.89 1ntzE1 ARG 92 HG3 -1.55 -0.09 -0.20 -0.04 1.67 -0.22 1ntzE1 ARG 92 HD2 -1.30 0.01 -0.07 -0.04 3.22 1.83 1ntzE1 ARG 92 HD3 -0.49 0.01 0.01 -0.04 3.22 2.71 1ntzE1 GLY 93 H -0.06 0.03 -0.26 -0.55 8.43 7.59 1ntzE1 GLY 93 HA2 -0.03 -0.02 0.19 -0.51 4.01 3.64 1ntzE1 GLY 93 HA3 -0.07 0.09 0.31 -0.51 4.01 3.84 1ntzE1 LYS 94 H -0.06 0.34 -0.76 -0.55 8.42 7.39 1ntzE1 LYS 94 HA -0.03 0.22 0.86 -0.75 4.32 4.62 1ntzE1 LYS 94 HB2 -0.06 0.14 -0.00 -0.04 1.87 1.90 1ntzE1 LYS 94 HB3 -0.04 0.03 -0.03 -0.04 1.79 1.71 1ntzE1 LYS 94 HG2 -0.10 0.06 -0.23 -0.04 1.46 1.15 1ntzE1 LYS 94 HG3 -0.09 -0.05 -0.06 -0.04 1.46 1.22 1ntzE1 LYS 94 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 1ntzE1 LYS 94 HD3 -0.05 0.10 -0.07 -0.04 1.68 1.62 1ntzE1 LYS 94 HE2 -0.06 -0.02 -0.05 -0.04 2.99 2.82 1ntzE1 LYS 94 HE3 -0.06 -0.03 -0.04 -0.04 2.99 2.82 1ntzE1 PRO 95 HA 0.06 0.26 0.77 -0.51 4.44 5.02 1ntzE1 PRO 95 HB2 -0.26 -0.04 0.15 -0.04 2.28 2.09 1ntzE1 PRO 95 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 1ntzE1 PRO 95 HG2 -0.03 0.11 0.11 -0.04 2.03 2.19 1ntzE1 PRO 95 HG3 0.02 0.01 0.05 -0.04 2.03 2.06 1ntzE1 PRO 95 HD2 -0.07 0.16 0.14 -0.04 3.68 3.87 1ntzE1 PRO 95 HD3 -0.02 0.18 0.20 -0.04 3.65 3.96 1ntzE1 LEU 96 H 0.14 0.62 0.35 -0.55 8.37 8.94 1ntzE1 LEU 96 HA -0.04 0.16 1.00 -0.75 4.35 4.71 1ntzE1 LEU 96 HB2 0.26 0.01 -0.09 -0.04 1.64 1.78 1ntzE1 LEU 96 HB3 0.17 -0.11 0.02 -0.04 1.64 1.68 1ntzE1 LEU 96 HG -0.07 0.07 -0.39 -0.04 1.64 1.21 1ntzE1 LEU 96 HD13 -0.25 0.04 -0.14 -0.04 0.93 0.54 1ntzE1 LEU 96 HD23 -0.53 -0.03 -0.16 -0.04 0.89 0.14 1ntzE1 PHE 97 H -0.05 0.78 0.26 -0.55 8.34 8.76 1ntzE1 PHE 97 HA 0.10 0.17 0.77 -0.75 4.62 4.91 1ntzE1 PHE 97 HB2 -0.02 -0.02 -0.02 -0.04 3.15 3.04 1ntzE1 PHE 97 HB3 0.12 0.00 -0.15 -0.04 3.06 2.99 1ntzE1 PHE 97 HD2 -0.19 0.02 -0.29 -0.04 7.28 6.78 1ntzE1 PHE 97 HE2 -0.09 -0.02 -0.11 -0.04 7.38 7.12 1ntzE1 PHE 97 HZ 0.01 0.10 -0.05 -0.04 7.32 7.34 1ntzE1 VAL 98 H 0.29 0.66 0.24 -0.55 8.24 8.88 1ntzE1 VAL 98 HA 0.13 0.17 0.83 -0.75 4.13 4.51 1ntzE1 VAL 98 HB 0.29 0.01 0.13 -0.04 2.12 2.51 1ntzE1 VAL 98 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.74 1ntzE1 VAL 98 HG23 -0.12 -0.01 -0.21 -0.04 0.95 0.57 1ntzE1 ARG 99 H 0.29 0.66 0.21 -0.55 8.46 9.07 1ntzE1 ARG 99 HA 0.22 0.23 1.18 -0.75 4.34 5.23 1ntzE1 ARG 99 HB2 0.17 -0.09 -0.13 -0.04 1.90 1.81 1ntzE1 ARG 99 HB3 0.19 0.06 0.06 -0.04 1.80 2.07 1ntzE1 ARG 99 HG2 0.03 -0.04 -0.56 -0.04 1.67 1.05 1ntzE1 ARG 99 HG3 0.03 0.09 -0.31 -0.04 1.67 1.43 1ntzE1 ARG 99 HD2 -0.04 -0.05 -0.14 -0.04 3.22 2.95 1ntzE1 ARG 99 HD3 0.06 0.04 -0.12 -0.04 3.22 3.16 1ntzE1 HIS 100 H 0.11 0.47 0.26 -0.55 8.41 8.70 1ntzE1 HIS 100 HA -1.16 0.25 0.82 -0.75 4.63 3.79 1ntzE1 HIS 100 HB2 -0.28 0.10 0.05 -0.04 3.26 3.09 1ntzE1 HIS 100 HB3 -0.24 -0.11 0.11 -0.04 3.20 2.91 1ntzE1 HIS 100 HD2 -0.75 0.20 0.07 -0.04 6.97 6.45 1ntzE1 HIS 100 HE1 0.03 -0.06 -0.00 -0.04 7.75 7.67 1ntzE1 ARG 101 H -0.24 0.61 0.22 -0.55 8.46 8.50 1ntzE1 ARG 101 HA -0.09 0.07 0.84 -0.75 4.34 4.40 1ntzE1 ARG 101 HB2 -0.06 0.05 0.03 -0.04 1.90 1.87 1ntzE1 ARG 101 HB3 -0.04 -0.10 0.01 -0.04 1.80 1.63 1ntzE1 ARG 101 HG2 -0.01 -0.02 -0.18 -0.04 1.67 1.42 1ntzE1 ARG 101 HG3 0.00 0.08 -0.18 -0.04 1.67 1.52 1ntzE1 ARG 101 HD2 0.02 -0.13 -0.10 -0.04 3.22 2.97 1ntzE1 ARG 101 HD3 0.07 0.24 -0.03 -0.04 3.22 3.46 1ntzE1 THR 102 H -0.09 0.10 0.17 -0.55 8.28 7.91 1ntzE1 THR 102 HA -0.14 0.20 0.63 -0.75 4.39 4.33 1ntzE1 THR 102 HB -0.08 -0.08 0.16 -0.04 4.32 4.28 1ntzE1 THR 102 HG23 -0.13 0.04 -0.06 -0.04 1.22 1.03 1ntzE1 LYS 103 H -0.06 0.19 0.15 -0.55 8.42 8.14 1ntzE1 LYS 103 HA -0.03 0.12 0.37 -0.75 4.32 4.03 1ntzE1 LYS 103 HB2 -0.03 0.06 0.14 -0.04 1.87 1.99 1ntzE1 LYS 103 HB3 -0.03 -0.03 0.14 -0.04 1.79 1.83 1ntzE1 LYS 103 HG2 -0.01 -0.01 -0.20 -0.04 1.46 1.19 1ntzE1 LYS 103 HG3 -0.01 0.03 0.03 -0.04 1.46 1.46 1ntzE1 LYS 103 HD2 -0.02 0.02 0.01 -0.04 1.69 1.67 1ntzE1 LYS 103 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 1ntzE1 LYS 103 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 1ntzE1 LYS 103 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1ntzE1 LYS 104 H -0.04 0.08 -0.15 -0.55 8.42 7.76 1ntzE1 LYS 104 HA -0.02 0.09 0.34 -0.75 4.32 3.99 1ntzE1 LYS 104 HB2 -0.03 0.01 0.08 -0.04 1.87 1.89 1ntzE1 LYS 104 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 1ntzE1 LYS 104 HG2 -0.02 0.02 -0.14 -0.04 1.46 1.29 1ntzE1 LYS 104 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 1ntzE1 LYS 104 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1ntzE1 LYS 104 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 1ntzE1 LYS 104 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.90 1ntzE1 LYS 104 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1ntzE1 GLU 105 H -0.03 0.14 -0.28 -0.55 8.60 7.88 1ntzE1 GLU 105 HA -0.01 0.10 0.51 -0.75 4.29 4.14 1ntzE1 GLU 105 HB2 -0.03 0.02 0.10 -0.04 2.09 2.13 1ntzE1 GLU 105 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1ntzE1 GLU 105 HG2 -0.02 0.08 0.04 -0.04 2.34 2.40 1ntzE1 GLU 105 HG3 -0.04 -0.11 0.01 -0.04 2.34 2.17 1ntzE1 ILE 106 H -0.02 0.36 -0.20 -0.55 8.25 7.84 1ntzE1 ILE 106 HA 0.01 0.10 0.42 -0.75 4.18 3.96 1ntzE1 ILE 106 HB -0.00 0.09 0.09 -0.04 1.89 2.03 1ntzE1 ILE 106 HG12 -0.00 0.26 -0.11 -0.04 1.49 1.59 1ntzE1 ILE 106 HG13 -0.03 0.14 -0.09 -0.04 1.21 1.19 1ntzE1 ILE 106 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 1ntzE1 ILE 106 HD13 -0.02 -0.05 -0.25 -0.04 0.88 0.52 1ntzE1 ASP 107 H 0.00 0.40 -0.16 -0.55 8.40 8.09 1ntzE1 ASP 107 HA 0.02 0.05 0.38 -0.75 4.63 4.32 1ntzE1 ASP 107 HB2 0.00 0.11 0.08 -0.04 2.71 2.85 1ntzE1 ASP 107 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.63 1ntzE1 GLN 108 H 0.01 0.32 -0.27 -0.55 8.47 7.98 1ntzE1 GLN 108 HA 0.02 0.07 0.48 -0.75 4.36 4.18 1ntzE1 GLN 108 HB2 0.01 0.12 0.14 -0.04 2.15 2.38 1ntzE1 GLN 108 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1ntzE1 GLN 108 HG2 0.06 -0.02 -0.09 -0.04 2.40 2.31 1ntzE1 GLN 108 HG3 0.03 -0.02 0.05 -0.04 2.39 2.41 1ntzE1 GLN 108 HE21 0.02 -0.00 -0.10 -0.04 6.97 6.85 1ntzE1 GLN 108 HE22 0.07 0.01 -0.06 -0.04 7.69 7.67 1ntzE1 GLU 109 H 0.01 0.41 -0.22 -0.55 8.60 8.25 1ntzE1 GLU 109 HA -0.00 0.06 0.53 -0.75 4.29 4.12 1ntzE1 GLU 109 HB2 -0.00 0.16 0.09 -0.04 2.09 2.30 1ntzE1 GLU 109 HB3 -0.02 -0.08 0.05 -0.04 1.99 1.90 1ntzE1 GLU 109 HG2 0.03 0.31 0.06 -0.04 2.34 2.70 1ntzE1 GLU 109 HG3 0.04 -0.00 -0.14 -0.04 2.34 2.19 1ntzE1 ALA 110 H -0.01 0.33 -0.22 -0.55 8.40 7.96 1ntzE1 ALA 110 HA -0.17 -0.01 0.61 -0.75 4.34 4.02 1ntzE1 ALA 110 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1ntzE1 ALA 111 H 0.00 0.21 -0.46 -0.55 8.40 7.60 1ntzE1 ALA 111 HA 0.03 0.10 0.62 -0.75 4.34 4.34 1ntzE1 ALA 111 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1ntzE1 VAL 112 H -0.02 0.17 -0.51 -0.55 8.24 7.33 1ntzE1 VAL 112 HA 0.02 0.01 0.46 -0.75 4.13 3.86 1ntzE1 VAL 112 HB -0.05 0.15 0.12 -0.04 2.12 2.31 1ntzE1 VAL 112 HG13 -0.03 -0.03 -0.27 -0.04 0.97 0.60 1ntzE1 VAL 112 HG23 0.02 0.04 0.06 -0.04 0.95 1.03 1ntzE1 GLU 113 H 0.02 0.14 0.13 -0.55 8.60 8.35 1ntzE1 GLU 113 HA 0.02 0.06 0.47 -0.75 4.29 4.08 1ntzE1 GLU 113 HB2 0.02 0.06 0.18 -0.04 2.09 2.30 1ntzE1 GLU 113 HB3 0.01 -0.04 0.17 -0.04 1.99 2.10 1ntzE1 GLU 113 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 1ntzE1 GLU 113 HG3 0.02 0.03 0.03 -0.04 2.34 2.37 1ntzE1 VAL 114 H 0.03 0.27 0.26 -0.55 8.24 8.25 1ntzE1 VAL 114 HA 0.01 0.08 0.27 -0.75 4.13 3.73 1ntzE1 VAL 114 HB 0.06 -0.04 0.10 -0.04 2.12 2.19 1ntzE1 VAL 114 HG13 0.05 -0.01 -0.20 -0.04 0.97 0.77 1ntzE1 VAL 114 HG23 0.08 0.06 0.05 -0.04 0.95 1.10 1ntzE1 SER 115 H 0.02 0.06 -0.14 -0.55 8.46 7.86 1ntzE1 SER 115 HA 0.01 0.14 0.36 -0.75 4.49 4.25 1ntzE1 SER 115 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 1ntzE1 SER 115 HB3 0.02 -0.02 0.07 -0.04 3.93 3.95 1ntzE1 GLN 116 H 0.00 0.30 -0.45 -0.55 8.47 7.78 1ntzE1 GLN 116 HA 0.00 0.15 0.71 -0.75 4.36 4.46 1ntzE1 GLN 116 HB2 -0.00 0.10 0.02 -0.04 2.15 2.23 1ntzE1 GLN 116 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.04 1ntzE1 GLN 116 HG2 0.01 -0.11 -0.09 -0.04 2.40 2.17 1ntzE1 GLN 116 HG3 0.01 -0.04 0.00 -0.04 2.39 2.33 1ntzE1 GLN 116 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 1ntzE1 GLN 116 HE22 0.01 -0.05 -0.06 -0.04 7.69 7.56 1ntzE1 LEU 117 H -0.01 0.30 -0.17 -0.55 8.37 7.95 1ntzE1 LEU 117 HA -0.04 0.04 0.42 -0.75 4.35 4.03 1ntzE1 LEU 117 HB2 -0.00 0.18 0.03 -0.04 1.64 1.81 1ntzE1 LEU 117 HB3 -0.01 -0.06 -0.24 -0.04 1.64 1.28 1ntzE1 LEU 117 HG -0.04 -0.02 -0.07 -0.04 1.64 1.46 1ntzE1 LEU 117 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.87 1ntzE1 LEU 117 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1ntzE1 ARG 118 H -0.03 0.17 0.11 -0.55 8.46 8.16 1ntzE1 ARG 118 HA -0.01 0.09 0.45 -0.75 4.34 4.11 1ntzE1 ARG 118 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.87 1ntzE1 ARG 118 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.73 1ntzE1 ARG 118 HG2 0.00 0.16 -0.11 -0.04 1.67 1.69 1ntzE1 ARG 118 HG3 -0.00 -0.07 0.05 -0.04 1.67 1.61 1ntzE1 ARG 118 HD2 -0.02 0.06 -0.09 -0.04 3.22 3.13 1ntzE1 ARG 118 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 1ntzE1 ASP 119 H 0.00 0.04 -0.13 -0.55 8.40 7.77 1ntzE1 ASP 119 HA 0.02 0.24 0.78 -0.75 4.63 4.91 1ntzE1 ASP 119 HB2 0.03 0.09 0.07 -0.04 2.71 2.86 1ntzE1 ASP 119 HB3 0.03 -0.14 0.17 -0.04 2.70 2.72 1ntzE1 PRO 120 HA 0.02 0.04 0.38 -0.51 4.44 4.37 1ntzE1 PRO 120 HB2 0.02 -0.06 -0.01 -0.04 2.28 2.20 1ntzE1 PRO 120 HB3 0.02 0.08 0.01 -0.04 2.02 2.08 1ntzE1 PRO 120 HG2 0.02 -0.02 0.09 -0.04 2.03 2.07 1ntzE1 PRO 120 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1ntzE1 PRO 120 HD2 0.01 0.14 0.13 -0.04 3.68 3.92 1ntzE1 PRO 120 HD3 0.01 0.33 -0.19 -0.04 3.65 3.76 1ntzE1 GLN 121 H 0.03 0.23 0.21 -0.55 8.47 8.39 1ntzE1 GLN 121 HA 0.06 0.02 0.51 -0.75 4.36 4.20 1ntzE1 GLN 121 HB2 0.04 0.04 -0.17 -0.04 2.15 2.03 1ntzE1 GLN 121 HB3 0.05 0.05 -0.13 -0.04 2.02 1.95 1ntzE1 GLN 121 HG2 0.05 -0.07 0.09 -0.04 2.40 2.43 1ntzE1 GLN 121 HG3 0.04 0.16 -0.05 -0.04 2.39 2.49 1ntzE1 GLN 121 HE21 0.04 0.02 -0.01 -0.04 6.97 6.97 1ntzE1 GLN 121 HE22 0.04 -0.03 -0.00 -0.04 7.69 7.65 1ntzE1 HIS 122 H 0.15 0.12 0.10 -0.55 8.41 8.24 1ntzE1 HIS 122 HA 0.03 0.16 0.64 -0.75 4.63 4.71 1ntzE1 HIS 122 HB2 0.02 0.05 0.11 -0.04 3.26 3.40 1ntzE1 HIS 122 HB3 0.03 -0.04 0.04 -0.04 3.20 3.19 1ntzE1 HIS 122 HD2 0.02 0.03 0.08 -0.04 6.97 7.05 1ntzE1 HIS 122 HE1 0.03 0.03 0.06 -0.04 7.75 7.83 1ntzE1 ASP 123 H -0.53 0.24 0.15 -0.55 8.40 7.71 1ntzE1 ASP 123 HA 0.02 0.14 0.42 -0.75 4.63 4.45 1ntzE1 ASP 123 HB2 -0.08 0.04 0.03 -0.04 2.71 2.66 1ntzE1 ASP 123 HB3 -0.16 -0.01 0.01 -0.04 2.70 2.49 1ntzE1 LEU 124 H 0.57 0.07 -0.16 -0.55 8.37 8.30 1ntzE1 LEU 124 HA 0.14 0.14 0.35 -0.75 4.35 4.23 1ntzE1 LEU 124 HB2 0.18 -0.03 0.03 -0.04 1.64 1.78 1ntzE1 LEU 124 HB3 0.09 0.08 0.10 -0.04 1.64 1.87 1ntzE1 LEU 124 HG 0.27 -0.06 0.01 -0.04 1.64 1.81 1ntzE1 LEU 124 HD13 0.06 0.01 0.01 -0.04 0.93 0.96 1ntzE1 LEU 124 HD23 0.09 0.02 -0.06 -0.04 0.89 0.91 1ntzE1 GLU 125 H 0.15 0.30 -0.58 -0.55 8.60 7.92 1ntzE1 GLU 125 HA 0.05 0.22 0.85 -0.75 4.29 4.66 1ntzE1 GLU 125 HB2 0.04 0.02 0.15 -0.04 2.09 2.26 1ntzE1 GLU 125 HB3 0.06 -0.10 -0.00 -0.04 1.99 1.91 1ntzE1 GLU 125 HG2 0.10 0.32 0.01 -0.04 2.34 2.73 1ntzE1 GLU 125 HG3 0.06 0.06 -0.12 -0.04 2.34 2.30 1ntzE1 ARG 126 H 0.10 0.28 -0.16 -0.55 8.46 8.13 1ntzE1 ARG 126 HA 0.08 0.16 0.85 -0.75 4.34 4.67 1ntzE1 ARG 126 HB2 0.09 0.08 0.12 -0.04 1.90 2.15 1ntzE1 ARG 126 HB3 0.10 0.04 0.14 -0.04 1.80 2.04 1ntzE1 ARG 126 HG2 0.07 0.02 -0.12 -0.04 1.67 1.59 1ntzE1 ARG 126 HG3 0.07 0.13 -0.16 -0.04 1.67 1.68 1ntzE1 ARG 126 HD2 0.06 -0.04 -0.18 -0.04 3.22 3.02 1ntzE1 ARG 126 HD3 0.06 -0.11 -0.18 -0.04 3.22 2.94 1ntzE1 VAL 127 H 0.11 0.10 -0.06 -0.55 8.24 7.84 1ntzE1 VAL 127 HA 0.28 0.16 0.77 -0.75 4.13 4.58 1ntzE1 VAL 127 HB 0.25 0.16 0.05 -0.04 2.12 2.53 1ntzE1 VAL 127 HG13 0.18 -0.02 -0.12 -0.04 0.97 0.97 1ntzE1 VAL 127 HG23 0.13 0.01 -0.24 -0.04 0.95 0.80 1ntzE1 LYS 128 H 0.36 0.11 0.13 -0.55 8.42 8.48 1ntzE1 LYS 128 HA 0.08 0.22 0.84 -0.75 4.32 4.71 1ntzE1 LYS 128 HB2 0.36 -0.03 0.10 -0.04 1.87 2.26 1ntzE1 LYS 128 HB3 0.25 -0.04 -0.03 -0.04 1.79 1.93 1ntzE1 LYS 128 HG2 -0.00 0.04 0.06 -0.04 1.46 1.51 1ntzE1 LYS 128 HG3 -0.19 0.06 -0.07 -0.04 1.46 1.21 1ntzE1 LYS 128 HD2 -0.07 -0.01 0.05 -0.04 1.69 1.62 1ntzE1 LYS 128 HD3 0.09 -0.06 0.04 -0.04 1.68 1.71 1ntzE1 LYS 128 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.93 1ntzE1 LYS 128 HE3 -0.15 0.08 0.06 -0.04 2.99 2.94 1ntzE1 LYS 129 H 0.35 0.14 0.15 -0.55 8.42 8.51 1ntzE1 LYS 129 HA 0.04 0.23 0.82 -0.75 4.32 4.65 1ntzE1 LYS 129 HB2 0.08 0.01 0.14 -0.04 1.87 2.05 1ntzE1 LYS 129 HB3 0.03 -0.06 0.05 -0.04 1.79 1.77 1ntzE1 LYS 129 HG2 -0.17 0.06 0.00 -0.04 1.46 1.31 1ntzE1 LYS 129 HG3 -0.40 -0.04 -0.12 -0.04 1.46 0.87 1ntzE1 LYS 129 HD2 -1.64 0.01 -0.02 -0.04 1.69 -0.00 1ntzE1 LYS 129 HD3 -0.27 -0.01 -0.01 -0.04 1.68 1.35 1ntzE1 LYS 129 HE2 -0.26 -0.01 -0.02 -0.04 2.99 2.66 1ntzE1 LYS 129 HE3 -0.64 -0.01 -0.02 -0.04 2.99 2.28 1ntzE1 PRO 130 HA 0.08 0.12 0.32 -0.51 4.44 4.45 1ntzE1 PRO 130 HB2 0.02 -0.01 -0.00 -0.04 2.28 2.25 1ntzE1 PRO 130 HB3 0.04 0.02 0.03 -0.04 2.02 2.07 1ntzE1 PRO 130 HG2 0.03 0.03 0.05 -0.04 2.03 2.09 1ntzE1 PRO 130 HG3 0.05 0.08 0.01 -0.04 2.03 2.13 1ntzE1 PRO 130 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 1ntzE1 PRO 130 HD3 0.05 0.31 0.10 -0.04 3.65 4.07 1ntzE1 GLU 131 H 0.01 0.06 -0.33 -0.55 8.60 7.78 1ntzE1 GLU 131 HA -0.10 0.15 0.59 -0.75 4.29 4.17 1ntzE1 GLU 131 HB2 -0.20 0.14 0.19 -0.04 2.09 2.18 1ntzE1 GLU 131 HB3 -0.09 -0.07 0.02 -0.04 1.99 1.81 1ntzE1 GLU 131 HG2 -0.60 0.07 -0.21 -0.04 2.34 1.56 1ntzE1 GLU 131 HG3 -0.19 0.00 -0.01 -0.04 2.34 2.11 1ntzE1 TRP 132 H 0.19 0.50 -0.35 -0.55 7.97 7.75 1ntzE1 TRP 132 HA 0.06 0.34 1.01 -0.75 4.62 5.27 1ntzE1 TRP 132 HB2 0.23 -0.10 0.08 -0.04 3.23 3.39 1ntzE1 TRP 132 HB3 0.17 0.01 -0.10 -0.04 3.23 3.26 1ntzE1 TRP 132 HD1 -0.20 -0.10 -0.13 -0.04 7.22 6.74 1ntzE1 TRP 132 HE1 -0.22 -0.01 -0.07 -0.04 10.20 9.86 1ntzE1 TRP 132 HE3 0.00 0.06 -0.24 -0.04 7.59 7.37 1ntzE1 TRP 132 HZ2 -0.43 -0.01 -0.03 -0.04 7.44 6.93 1ntzE1 TRP 132 HZ3 0.02 -0.00 -0.29 -0.04 7.13 6.81 1ntzE1 TRP 132 HH2 -0.09 0.24 0.12 -0.04 7.19 7.42 1ntzE1 VAL 133 H 0.25 0.46 0.19 -0.55 8.24 8.59 1ntzE1 VAL 133 HA 0.22 0.19 0.93 -0.75 4.13 4.71 1ntzE1 VAL 133 HB 0.15 -0.02 -0.03 -0.04 2.12 2.19 1ntzE1 VAL 133 HG13 0.19 0.04 -0.01 -0.04 0.97 1.15 1ntzE1 VAL 133 HG23 0.17 0.01 -0.09 -0.04 0.95 1.00 1ntzE1 ILE 134 H 0.08 0.29 0.14 -0.55 8.25 8.20 1ntzE1 ILE 134 HA -0.00 0.27 1.03 -0.75 4.18 4.73 1ntzE1 ILE 134 HB -0.77 0.01 0.09 -0.04 1.89 1.18 1ntzE1 ILE 134 HG12 -0.22 0.01 -0.10 -0.04 1.49 1.14 1ntzE1 ILE 134 HG13 -0.46 -0.06 -0.30 -0.04 1.21 0.35 1ntzE1 ILE 134 HG23 -0.35 0.01 -0.10 -0.04 0.93 0.45 1ntzE1 ILE 134 HD13 -1.04 -0.01 -0.14 -0.04 0.88 -0.35 1ntzE1 LEU 135 H 0.05 0.55 0.24 -0.55 8.37 8.67 1ntzE1 LEU 135 HA 0.00 0.32 0.91 -0.75 4.35 4.82 1ntzE1 LEU 135 HB2 -0.03 -0.12 -0.20 -0.04 1.64 1.25 1ntzE1 LEU 135 HB3 -0.09 0.04 -0.06 -0.04 1.64 1.49 1ntzE1 LEU 135 HG 0.11 -0.13 -0.65 -0.04 1.64 0.93 1ntzE1 LEU 135 HD13 -0.02 -0.04 -0.31 -0.04 0.93 0.53 1ntzE1 LEU 135 HD23 0.06 0.11 -0.17 -0.04 0.89 0.85 1ntzE1 ILE 136 H -0.06 0.53 0.21 -0.55 8.25 8.37 1ntzE1 ILE 136 HA -0.07 0.11 0.82 -0.75 4.18 4.28 1ntzE1 ILE 136 HB -0.05 -0.08 0.20 -0.04 1.89 1.92 1ntzE1 ILE 136 HG12 0.06 0.36 0.02 -0.04 1.49 1.88 1ntzE1 ILE 136 HG13 0.11 -0.04 -0.04 -0.04 1.21 1.19 1ntzE1 ILE 136 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 1ntzE1 ILE 136 HD13 0.32 -0.02 -0.16 -0.04 0.88 0.99 1ntzE1 GLY 137 H -0.45 0.87 0.17 -0.55 8.43 8.48 1ntzE1 GLY 137 HA2 -1.00 0.04 0.37 -0.51 4.01 2.91 1ntzE1 GLY 137 HA3 -1.07 -0.06 0.29 -0.51 4.01 2.66 1ntzE1 VAL 138 H -0.23 0.60 -0.45 -0.55 8.24 7.61 1ntzE1 VAL 138 HA -0.08 0.29 0.79 -0.75 4.13 4.37 1ntzE1 VAL 138 HB -0.07 -0.06 -0.02 -0.04 2.12 1.93 1ntzE1 VAL 138 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.74 1ntzE1 VAL 138 HG23 -0.08 0.01 -0.20 -0.04 0.95 0.64 1ntzE1 CYS 139 H -0.01 0.73 0.09 -0.55 8.50 8.77 1ntzE1 CYS 139 HA 0.02 0.09 0.48 -0.75 4.58 4.42 1ntzE1 CYS 139 HB2 0.10 0.10 -0.04 -0.04 2.97 3.09 1ntzE1 CYS 139 HB3 0.09 -0.21 0.09 -0.04 2.97 2.90 1ntzE1 THR 140 H 0.16 0.19 0.10 -0.55 8.28 8.18 1ntzE1 THR 140 HA 0.05 0.18 0.33 -0.75 4.39 4.19 1ntzE1 THR 140 HB 0.07 0.02 0.09 -0.04 4.32 4.46 1ntzE1 THR 140 HG23 0.06 0.02 -0.18 -0.04 1.22 1.08 1ntzE1 HIS 141 H 0.20 -0.10 -0.38 -0.55 8.41 7.58 1ntzE1 HIS 141 HA 0.01 0.24 0.66 -0.75 4.63 4.79 1ntzE1 HIS 141 HB2 0.04 -0.07 -0.03 -0.04 3.26 3.17 1ntzE1 HIS 141 HB3 0.05 -0.24 0.08 -0.04 3.20 3.06 1ntzE1 HIS 141 HD2 -0.03 0.14 -0.06 -0.04 6.97 6.97 1ntzE1 HIS 141 HE1 -0.49 0.02 -0.06 -0.04 7.75 7.17 1ntzE1 LEU 142 H 0.10 -0.07 -0.03 -0.55 8.37 7.82 1ntzE1 LEU 142 HA -0.11 0.37 0.95 -0.75 4.35 4.81 1ntzE1 LEU 142 HB2 0.04 -0.09 0.05 -0.04 1.64 1.60 1ntzE1 LEU 142 HB3 -0.07 0.07 0.15 -0.04 1.64 1.74 1ntzE1 LEU 142 HG -0.67 -0.12 -0.19 -0.04 1.64 0.62 1ntzE1 LEU 142 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.70 1ntzE1 LEU 142 HD23 -0.53 0.09 -0.24 -0.04 0.89 0.17 1ntzE1 GLY 143 H 0.03 0.33 -0.12 -0.55 8.43 8.12 1ntzE1 GLY 143 HA2 -0.00 0.14 0.31 -0.51 4.01 3.94 1ntzE1 GLY 143 HA3 -0.01 0.10 0.28 -0.51 4.01 3.88 1ntzE1 CYS 144 H 0.06 -0.13 -0.18 -0.55 8.50 7.70 1ntzE1 CYS 144 HA 0.02 0.21 0.62 -0.75 4.58 4.68 1ntzE1 CYS 144 HB2 0.06 -0.16 -0.03 -0.04 2.97 2.79 1ntzE1 CYS 144 HB3 0.03 0.03 0.08 -0.04 2.97 3.06 1ntzE1 VAL 145 H 0.03 0.13 0.15 -0.55 8.24 8.00 1ntzE1 VAL 145 HA 0.00 0.36 0.78 -0.75 4.13 4.52 1ntzE1 VAL 145 HB 0.08 -0.10 0.15 -0.04 2.12 2.21 1ntzE1 VAL 145 HG13 0.20 0.03 -0.07 -0.04 0.97 1.09 1ntzE1 VAL 145 HG23 0.01 0.07 0.06 -0.04 0.95 1.05 1ntzE1 PRO 146 HA 0.14 0.03 0.29 -0.51 4.44 4.39 1ntzE1 PRO 146 HB2 0.14 0.05 -0.15 -0.04 2.28 2.29 1ntzE1 PRO 146 HB3 0.12 -0.05 -0.21 -0.04 2.02 1.84 1ntzE1 PRO 146 HG2 -0.31 0.11 -0.14 -0.04 2.03 1.65 1ntzE1 PRO 146 HG3 -0.12 -0.06 -0.16 -0.04 2.03 1.65 1ntzE1 PRO 146 HD2 -0.02 0.10 -0.03 -0.04 3.68 3.69 1ntzE1 PRO 146 HD3 -0.04 0.26 -0.05 -0.04 3.65 3.78 1ntzE1 ILE 147 H 0.16 0.68 0.33 -0.55 8.25 8.87 1ntzE1 ILE 147 HA 0.10 0.08 0.67 -0.75 4.18 4.28 1ntzE1 ILE 147 HB 0.17 0.03 0.23 -0.04 1.89 2.27 1ntzE1 ILE 147 HG12 0.07 0.00 0.05 -0.04 1.49 1.57 1ntzE1 ILE 147 HG13 0.10 0.08 0.03 -0.04 1.21 1.38 1ntzE1 ILE 147 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 1ntzE1 ILE 147 HD13 0.09 -0.02 0.06 -0.04 0.88 0.97 1ntzE1 ALA 148 H -0.02 0.12 0.15 -0.55 8.40 8.11 1ntzE1 ALA 148 HA -0.06 0.12 0.47 -0.75 4.34 4.12 1ntzE1 ALA 148 HB3 -0.14 0.01 0.10 -0.04 1.41 1.33 1ntzE1 ASN 149 H -0.22 0.44 0.20 -0.55 8.53 8.40 1ntzE1 ASN 149 HA -0.10 0.03 0.15 -0.75 4.76 4.08 1ntzE1 ASN 149 HB2 -0.06 0.08 -0.04 -0.04 2.88 2.82 1ntzE1 ASN 149 HB3 -0.06 -0.04 0.13 -0.04 2.79 2.78 1ntzE1 ASN 149 HD21 -0.09 0.01 0.01 -0.04 7.03 6.92 1ntzE1 ASN 149 HD22 -0.08 -0.00 -0.24 -0.04 7.74 7.38 1ntzE1 ALA 150 H 0.01 0.26 -0.27 -0.55 8.40 7.85 1ntzE1 ALA 150 HA -0.03 0.16 0.65 -0.75 4.34 4.36 1ntzE1 ALA 150 HB3 0.02 0.02 -0.13 -0.04 1.41 1.28 1ntzE1 GLY 151 H -0.12 0.16 0.04 -0.55 8.43 7.96 1ntzE1 GLY 151 HA2 -0.10 0.05 0.29 -0.51 4.01 3.73 1ntzE1 GLY 151 HA3 0.13 0.21 0.72 -0.51 4.01 4.56 1ntzE1 ASP 152 H 0.61 0.16 0.11 -0.55 8.40 8.74 1ntzE1 ASP 152 HA -0.11 0.13 0.39 -0.75 4.63 4.29 1ntzE1 ASP 152 HB2 -0.23 -0.00 0.01 -0.04 2.71 2.45 1ntzE1 ASP 152 HB3 -0.57 0.06 0.04 -0.04 2.70 2.18 1ntzE1 PHE 153 H 0.27 0.06 -0.36 -0.55 8.34 7.75 1ntzE1 PHE 153 HA 0.03 0.31 0.90 -0.75 4.62 5.11 1ntzE1 PHE 153 HB2 0.10 0.07 -0.24 -0.04 3.15 3.04 1ntzE1 PHE 153 HB3 0.05 -0.05 0.06 -0.04 3.06 3.08 1ntzE1 PHE 153 HD2 0.06 -0.05 -0.13 -0.04 7.28 7.13 1ntzE1 PHE 153 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 1ntzE1 PHE 153 HZ -0.02 0.05 -0.07 -0.04 7.32 7.24 1ntzE1 GLY 154 H 0.04 0.26 -0.46 -0.55 8.43 7.73 1ntzE1 GLY 154 HA2 -0.01 0.07 0.07 -0.51 4.01 3.63 1ntzE1 GLY 154 HA3 0.00 0.03 0.24 -0.51 4.01 3.78 1ntzE1 GLY 155 H 0.07 0.13 -0.34 -0.55 8.43 7.74 1ntzE1 GLY 155 HA2 -0.27 0.16 0.72 -0.51 4.01 4.11 1ntzE1 GLY 155 HA3 -0.04 -0.04 -0.19 -0.51 4.01 3.22 1ntzE1 TYR 156 H 0.27 0.49 0.11 -0.55 8.29 8.61 1ntzE1 TYR 156 HA 0.12 0.32 0.78 -0.75 4.56 5.02 1ntzE1 TYR 156 HB2 0.22 -0.09 -0.14 -0.04 3.06 3.00 1ntzE1 TYR 156 HB3 0.13 -0.05 -0.21 -0.04 2.98 2.82 1ntzE1 TYR 156 HD2 0.04 0.00 -0.33 -0.04 7.15 6.82 1ntzE1 TYR 156 HE2 -0.11 -0.00 -0.22 -0.04 6.85 6.47 1ntzE1 TYR 157 H 0.31 0.47 0.16 -0.55 8.29 8.69 1ntzE1 TYR 157 HA 0.06 0.27 0.94 -0.75 4.56 5.07 1ntzE1 TYR 157 HB2 -0.10 -0.01 -0.52 -0.04 3.06 2.40 1ntzE1 TYR 157 HB3 -0.00 0.03 -0.09 -0.04 2.98 2.87 1ntzE1 TYR 157 HD2 -0.49 0.00 -0.19 -0.04 7.15 6.43 1ntzE1 TYR 157 HE2 -0.09 0.03 -0.15 -0.04 6.85 6.59 1ntzE1 CYS 158 H -0.25 0.77 0.25 -0.55 8.50 8.71 1ntzE1 CYS 158 HA -0.08 0.27 0.88 -0.75 4.58 4.90 1ntzE1 CYS 158 HB2 0.22 0.11 0.07 -0.04 2.97 3.33 1ntzE1 CYS 158 HB3 -0.02 -0.22 0.14 -0.04 2.97 2.84 1ntzE1 PRO 159 HA -0.33 0.08 0.29 -0.51 4.44 3.97 1ntzE1 PRO 159 HB2 0.01 0.07 0.03 -0.04 2.28 2.35 1ntzE1 PRO 159 HB3 0.09 0.05 0.07 -0.04 2.02 2.19 1ntzE1 PRO 159 HG2 -0.04 -0.00 0.05 -0.04 2.03 2.00 1ntzE1 PRO 159 HG3 0.02 0.10 0.09 -0.04 2.03 2.19 1ntzE1 PRO 159 HD2 -0.04 0.13 0.25 -0.04 3.68 3.98 1ntzE1 PRO 159 HD3 -0.04 0.27 0.25 -0.04 3.65 4.09 1ntzE1 CYS 160 H -0.10 0.03 -0.29 -0.55 8.50 7.59 1ntzE1 CYS 160 HA -0.21 0.16 0.40 -0.75 4.58 4.18 1ntzE1 CYS 160 HB2 0.04 -0.10 0.02 -0.04 2.97 2.89 1ntzE1 CYS 160 HB3 -0.20 0.10 0.03 -0.04 2.97 2.86 1ntzE1 HIS 161 H -0.03 -0.03 -0.06 -0.55 8.41 7.75 1ntzE1 HIS 161 HA 0.03 0.26 0.68 -0.75 4.63 4.85 1ntzE1 HIS 161 HB2 0.03 -0.09 -0.02 -0.04 3.26 3.14 1ntzE1 HIS 161 HB3 0.02 0.05 0.16 -0.04 3.20 3.39 1ntzE1 HIS 161 HD2 0.19 -0.15 -0.19 -0.04 6.97 6.78 1ntzE1 HIS 161 HE1 0.05 0.01 -0.03 -0.04 7.75 7.73 1ntzE1 GLY 162 H -0.10 0.15 -0.01 -0.55 8.43 7.92 1ntzE1 GLY 162 HA2 0.01 0.04 0.23 -0.51 4.01 3.78 1ntzE1 GLY 162 HA3 0.15 0.12 0.45 -0.51 4.01 4.21 1ntzE1 SER 163 H -0.15 0.17 0.16 -0.55 8.46 8.10 1ntzE1 SER 163 HA -0.05 0.37 0.92 -0.75 4.49 4.98 1ntzE1 SER 163 HB2 0.00 -0.13 0.18 -0.04 3.95 3.96 1ntzE1 SER 163 HB3 -0.41 0.09 -0.02 -0.04 3.93 3.55 1ntzE1 HIS 164 H 0.13 0.68 0.38 -0.55 8.41 9.05 1ntzE1 HIS 164 HA 0.23 0.18 1.00 -0.75 4.63 5.29 1ntzE1 HIS 164 HB2 0.15 -0.02 0.22 -0.04 3.26 3.57 1ntzE1 HIS 164 HB3 0.32 -0.08 0.09 -0.04 3.20 3.48 1ntzE1 HIS 164 HD2 0.16 0.38 -0.21 -0.04 6.97 7.26 1ntzE1 HIS 164 HE1 -0.05 0.03 -0.02 -0.04 7.75 7.67 1ntzE1 TYR 165 H 0.38 0.96 0.42 -0.55 8.29 9.49 1ntzE1 TYR 165 HA 0.11 0.35 0.97 -0.75 4.56 5.24 1ntzE1 TYR 165 HB2 0.36 -0.08 -0.03 -0.04 3.06 3.27 1ntzE1 TYR 165 HB3 0.24 -0.00 -0.14 -0.04 2.98 3.04 1ntzE1 TYR 165 HD2 0.11 0.04 -0.46 -0.04 7.15 6.80 1ntzE1 TYR 165 HE2 0.03 0.02 -0.09 -0.04 6.85 6.77 1ntzE1 ASP 166 H 0.21 0.33 0.14 -0.55 8.40 8.54 1ntzE1 ASP 166 HA 0.21 0.28 0.77 -0.75 4.63 5.13 1ntzE1 ASP 166 HB2 0.11 -0.02 0.17 -0.04 2.71 2.94 1ntzE1 ASP 166 HB3 0.07 0.07 0.02 -0.04 2.70 2.82 1ntzE1 ALA 167 H 0.09 0.26 0.08 -0.55 8.40 8.28 1ntzE1 ALA 167 HA 0.02 0.14 0.36 -0.75 4.34 4.10 1ntzE1 ALA 167 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 1ntzE1 SER 168 H 0.12 -0.08 -0.44 -0.55 8.46 7.52 1ntzE1 SER 168 HA 0.13 0.27 0.76 -0.75 4.49 4.90 1ntzE1 SER 168 HB2 0.05 -0.05 -0.01 -0.04 3.95 3.91 1ntzE1 SER 168 HB3 0.07 -0.07 -0.05 -0.04 3.93 3.83 1ntzE1 GLY 169 H 0.25 0.19 -0.27 -0.55 8.43 8.06 1ntzE1 GLY 169 HA2 0.21 0.04 0.18 -0.51 4.01 3.93 1ntzE1 GLY 169 HA3 0.08 0.25 0.57 -0.51 4.01 4.40 1ntzE1 ARG 170 H 0.15 -0.09 -0.12 -0.55 8.46 7.85 1ntzE1 ARG 170 HA 0.13 0.12 0.55 -0.75 4.34 4.38 1ntzE1 ARG 170 HB2 0.03 -0.14 0.02 -0.04 1.90 1.77 1ntzE1 ARG 170 HB3 0.01 0.14 -0.06 -0.04 1.80 1.85 1ntzE1 ARG 170 HG2 0.05 0.09 -0.05 -0.04 1.67 1.72 1ntzE1 ARG 170 HG3 0.06 -0.05 -0.18 -0.04 1.67 1.46 1ntzE1 ARG 170 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 1ntzE1 ARG 170 HD3 0.02 0.18 -0.08 -0.04 3.22 3.30 1ntzE1 ILE 171 H 0.09 0.14 0.06 -0.55 8.25 8.00 1ntzE1 ILE 171 HA -0.19 0.10 0.60 -0.75 4.18 3.94 1ntzE1 ILE 171 HB 0.04 0.07 -0.09 -0.04 1.89 1.86 1ntzE1 ILE 171 HG12 -0.10 0.31 -0.13 -0.04 1.49 1.53 1ntzE1 ILE 171 HG13 -0.13 -0.02 -0.28 -0.04 1.21 0.75 1ntzE1 ILE 171 HG23 0.00 0.01 -0.23 -0.04 0.93 0.68 1ntzE1 ILE 171 HD13 -0.50 0.03 0.01 -0.04 0.88 0.37 1ntzE1 ARG 172 H -0.18 0.39 0.40 -0.55 8.46 8.51 1ntzE1 ARG 172 HA -0.21 0.20 0.93 -0.75 4.34 4.51 1ntzE1 ARG 172 HB2 -0.63 -0.04 -0.04 -0.04 1.90 1.14 1ntzE1 ARG 172 HB3 -0.92 -0.01 0.01 -0.04 1.80 0.84 1ntzE1 ARG 172 HG2 -0.28 0.13 -0.29 -0.04 1.67 1.20 1ntzE1 ARG 172 HG3 -0.95 -0.08 -0.16 -0.04 1.67 0.44 1ntzE1 ARG 172 HD2 -0.23 0.20 -0.28 -0.04 3.22 2.87 1ntzE1 ARG 172 HD3 -0.22 -0.09 -0.19 -0.04 3.22 2.68 1ntzE1 LYS 173 H -0.08 0.21 0.36 -0.55 8.42 8.36 1ntzE1 LYS 173 HA -0.03 0.20 0.75 -0.75 4.32 4.48 1ntzE1 LYS 173 HB2 0.05 0.06 -0.14 -0.04 1.87 1.80 1ntzE1 LYS 173 HB3 -0.04 -0.14 0.12 -0.04 1.79 1.69 1ntzE1 LYS 173 HG2 -0.05 0.07 0.04 -0.04 1.46 1.48 1ntzE1 LYS 173 HG3 -0.04 0.05 0.14 -0.04 1.46 1.57 1ntzE1 LYS 173 HD2 -0.19 0.00 0.01 -0.04 1.69 1.47 1ntzE1 LYS 173 HD3 -0.84 -0.09 0.00 -0.04 1.68 0.72 1ntzE1 LYS 173 HE2 -0.07 0.03 0.02 -0.04 2.99 2.93 1ntzE1 LYS 173 HE3 -0.07 0.03 0.03 -0.04 2.99 2.94 1ntzE1 GLY 174 H -0.02 0.14 0.18 -0.55 8.43 8.19 1ntzE1 GLY 174 HA2 -0.01 0.09 0.37 -0.51 4.01 3.96 1ntzE1 GLY 174 HA3 -0.02 0.12 0.81 -0.51 4.01 4.41 1ntzE1 PRO 175 HA -0.12 0.23 0.57 -0.51 4.44 4.61 1ntzE1 PRO 175 HB2 -0.44 0.03 0.06 -0.04 2.28 1.89 1ntzE1 PRO 175 HB3 -0.17 0.04 0.05 -0.04 2.02 1.89 1ntzE1 PRO 175 HG2 -1.10 -0.07 -0.07 -0.04 2.03 0.75 1ntzE1 PRO 175 HG3 -0.28 0.09 0.04 -0.04 2.03 1.84 1ntzE1 PRO 175 HD2 -0.16 -0.05 -0.03 -0.04 3.68 3.40 1ntzE1 PRO 175 HD3 -0.08 0.26 0.14 -0.04 3.65 3.93 1ntzE1 ALA 176 H -0.15 0.02 -0.31 -0.55 8.40 7.41 1ntzE1 ALA 176 HA 0.07 0.07 0.33 -0.75 4.34 4.06 1ntzE1 ALA 176 HB3 0.03 -0.03 -0.00 -0.04 1.41 1.36 1ntzE1 PRO 177 HA 0.02 0.11 0.37 -0.51 4.44 4.43 1ntzE1 PRO 177 HB2 0.04 0.01 -0.04 -0.04 2.28 2.24 1ntzE1 PRO 177 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1ntzE1 PRO 177 HG2 0.06 -0.08 0.06 -0.04 2.03 2.04 1ntzE1 PRO 177 HG3 0.06 0.11 0.10 -0.04 2.03 2.27 1ntzE1 PRO 177 HD2 0.14 -0.11 -0.20 -0.04 3.68 3.47 1ntzE1 PRO 177 HD3 0.15 0.24 0.20 -0.04 3.65 4.21 1ntzE1 LEU 178 H 0.07 0.06 -0.11 -0.55 8.37 7.84 1ntzE1 LEU 178 HA 0.05 0.22 0.88 -0.75 4.35 4.74 1ntzE1 LEU 178 HB2 0.05 -0.01 -0.02 -0.04 1.64 1.62 1ntzE1 LEU 178 HB3 0.05 0.01 0.11 -0.04 1.64 1.76 1ntzE1 LEU 178 HG 0.03 -0.06 -0.34 -0.04 1.64 1.23 1ntzE1 LEU 178 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 1ntzE1 LEU 178 HD23 0.03 0.03 -0.02 -0.04 0.89 0.89 1ntzE1 ASN 179 H 0.06 0.15 0.12 -0.55 8.53 8.31 1ntzE1 ASN 179 HA 0.18 -0.01 0.66 -0.75 4.76 4.84 1ntzE1 ASN 179 HB2 0.06 0.07 -0.02 -0.04 2.88 2.95 1ntzE1 ASN 179 HB3 0.09 0.10 -0.09 -0.04 2.79 2.85 1ntzE1 ASN 179 HD21 0.04 0.33 0.04 -0.04 7.03 7.40 1ntzE1 ASN 179 HD22 0.05 0.04 -0.05 -0.04 7.74 7.73 1ntzE1 LEU 180 H 0.03 0.45 0.23 -0.55 8.37 8.53 1ntzE1 LEU 180 HA -0.07 0.01 0.44 -0.75 4.35 3.98 1ntzE1 LEU 180 HB2 -0.15 -0.01 0.10 -0.04 1.64 1.54 1ntzE1 LEU 180 HB3 -0.20 0.13 0.09 -0.04 1.64 1.62 1ntzE1 LEU 180 HG -0.64 0.05 0.09 -0.04 1.64 1.10 1ntzE1 LEU 180 HD13 -0.66 -0.02 -0.10 -0.04 0.93 0.11 1ntzE1 LEU 180 HD23 -0.49 -0.02 -0.06 -0.04 0.89 0.28 1ntzE1 GLU 181 H -0.03 0.10 0.21 -0.55 8.60 8.33 1ntzE1 GLU 181 HA 0.03 0.09 0.44 -0.75 4.29 4.09 1ntzE1 GLU 181 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 1ntzE1 GLU 181 HB3 0.02 -0.07 0.12 -0.04 1.99 2.02 1ntzE1 GLU 181 HG2 0.06 0.08 -0.52 -0.04 2.34 1.92 1ntzE1 GLU 181 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 1ntzE1 VAL 182 H 0.05 0.13 0.20 -0.55 8.24 8.07 1ntzE1 VAL 182 HA 0.08 0.24 0.87 -0.75 4.13 4.56 1ntzE1 VAL 182 HB 0.07 -0.11 0.22 -0.04 2.12 2.26 1ntzE1 VAL 182 HG13 0.17 0.07 0.01 -0.04 0.97 1.17 1ntzE1 VAL 182 HG23 0.08 0.01 0.12 -0.04 0.95 1.13 1ntzE1 PRO 183 HA 0.15 0.03 0.44 -0.51 4.44 4.54 1ntzE1 PRO 183 HB2 -0.19 0.03 -0.13 -0.04 2.28 1.95 1ntzE1 PRO 183 HB3 0.12 0.00 -0.06 -0.04 2.02 2.04 1ntzE1 PRO 183 HG2 0.01 0.00 -0.17 -0.04 2.03 1.84 1ntzE1 PRO 183 HG3 -0.22 0.00 -0.21 -0.04 2.03 1.56 1ntzE1 PRO 183 HD2 0.06 0.46 0.13 -0.04 3.68 4.29 1ntzE1 PRO 183 HD3 0.03 0.10 -0.01 -0.04 3.65 3.74 1ntzE1 SER 184 H 0.13 0.07 0.11 -0.55 8.46 8.23 1ntzE1 SER 184 HA -0.02 0.12 0.55 -0.75 4.49 4.39 1ntzE1 SER 184 HB2 0.07 0.02 0.17 -0.04 3.95 4.16 1ntzE1 SER 184 HB3 0.06 -0.13 0.17 -0.04 3.93 3.99 1ntzE1 TYR 185 H -0.22 0.27 0.22 -0.55 8.29 8.01 1ntzE1 TYR 185 HA -0.18 0.15 0.65 -0.75 4.56 4.42 1ntzE1 TYR 185 HB2 -0.36 -0.00 -0.02 -0.04 3.06 2.64 1ntzE1 TYR 185 HB3 -0.28 -0.00 -0.29 -0.04 2.98 2.37 1ntzE1 TYR 185 HD2 -0.39 0.10 -0.24 -0.04 7.15 6.57 1ntzE1 TYR 185 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.80 1ntzE1 GLU 186 H -0.11 0.54 0.25 -0.55 8.60 8.73 1ntzE1 GLU 186 HA -0.14 0.10 0.63 -0.75 4.29 4.14 1ntzE1 GLU 186 HB2 -0.03 0.00 0.05 -0.04 2.09 2.07 1ntzE1 GLU 186 HB3 -0.08 0.07 -0.21 -0.04 1.99 1.73 1ntzE1 GLU 186 HG2 -0.07 0.09 -0.05 -0.04 2.34 2.27 1ntzE1 GLU 186 HG3 -0.07 -0.12 -0.33 -0.04 2.34 1.77 1ntzE1 PHE 187 H 0.16 0.20 0.14 -0.55 8.34 8.29 1ntzE1 PHE 187 HA -0.07 0.14 1.06 -0.75 4.62 4.99 1ntzE1 PHE 187 HB2 -0.01 -0.03 0.18 -0.04 3.15 3.24 1ntzE1 PHE 187 HB3 -0.05 0.20 0.14 -0.04 3.06 3.31 1ntzE1 PHE 187 HD2 -0.09 0.10 -0.01 -0.04 7.28 7.24 1ntzE1 PHE 187 HE2 -0.23 -0.04 -0.07 -0.04 7.38 6.99 1ntzE1 PHE 187 HZ 0.10 0.04 -0.05 -0.04 7.32 7.36 1ntzE1 THR 188 H -0.01 0.17 0.06 -0.55 8.28 7.95 1ntzE1 THR 188 HA 0.02 0.16 0.63 -0.75 4.39 4.45 1ntzE1 THR 188 HB -0.01 -0.01 0.03 -0.04 4.32 4.29 1ntzE1 THR 188 HG23 -0.03 0.02 -0.05 -0.04 1.22 1.12 1ntzE1 SER 189 H 0.07 0.37 -0.00 -0.55 8.46 8.35 1ntzE1 SER 189 HA 0.02 0.17 0.35 -0.75 4.49 4.27 1ntzE1 SER 189 HB2 0.01 -0.18 0.20 -0.04 3.95 3.94 1ntzE1 SER 189 HB3 0.01 0.24 0.15 -0.04 3.93 4.28 1ntzE1 ASP 190 H 0.01 0.17 0.15 -0.55 8.40 8.18 1ntzE1 ASP 190 HA -0.02 0.19 0.54 -0.75 4.63 4.58 1ntzE1 ASP 190 HB2 0.02 0.05 0.10 -0.04 2.71 2.84 1ntzE1 ASP 190 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 1ntzE1 ASP 191 H 0.00 -0.04 -0.17 -0.55 8.40 7.65 1ntzE1 ASP 191 HA -0.00 0.25 0.91 -0.75 4.63 5.03 1ntzE1 ASP 191 HB2 0.01 -0.06 0.11 -0.04 2.71 2.73 1ntzE1 ASP 191 HB3 0.02 0.03 -0.04 -0.04 2.70 2.67 1ntzE1 MET 192 H -0.01 0.02 -0.17 -0.55 8.47 7.77 1ntzE1 MET 192 HA -0.11 0.34 1.10 -0.75 4.52 5.10 1ntzE1 MET 192 HB2 -0.03 -0.10 -0.04 -0.04 2.15 1.94 1ntzE1 MET 192 HB3 -0.08 0.08 -0.06 -0.04 2.03 1.93 1ntzE1 MET 192 HG2 -0.03 -0.17 -0.31 -0.04 2.63 2.09 1ntzE1 MET 192 HG3 -0.03 0.05 -0.12 -0.04 2.56 2.41 1ntzE1 MET 192 HE3 -0.07 0.02 -0.14 -0.04 2.10 1.86 1ntzE1 VAL 193 H -0.21 0.45 0.25 -0.55 8.24 8.18 1ntzE1 VAL 193 HA -0.29 0.10 0.90 -0.75 4.13 4.08 1ntzE1 VAL 193 HB -0.46 0.01 -0.14 -0.04 2.12 1.50 1ntzE1 VAL 193 HG13 -0.47 0.03 -0.01 -0.04 0.97 0.48 1ntzE1 VAL 193 HG23 -0.90 0.01 -0.20 -0.04 0.95 -0.19 1ntzE1 ILE 194 H -0.22 0.54 0.28 -0.55 8.25 8.30 1ntzE1 ILE 194 HA -0.21 0.24 1.07 -0.75 4.18 4.53 1ntzE1 ILE 194 HB -0.11 -0.05 0.13 -0.04 1.89 1.83 1ntzE1 ILE 194 HG12 -0.11 0.02 -0.05 -0.04 1.49 1.31 1ntzE1 ILE 194 HG13 -0.10 -0.17 -0.10 -0.04 1.21 0.81 1ntzE1 ILE 194 HG23 -0.08 0.07 -0.16 -0.04 0.93 0.71 1ntzE1 ILE 194 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 1ntzE1 VAL 195 H -0.33 0.50 0.09 -0.55 8.24 7.95 1ntzE1 VAL 195 HA -0.24 0.08 0.82 -0.75 4.13 4.03 1ntzE1 VAL 195 HB -0.77 -0.01 0.04 -0.04 2.12 1.34 1ntzE1 VAL 195 HG13 -0.95 -0.00 -0.20 -0.04 0.97 -0.23 1ntzE1 VAL 195 HG23 -0.52 -0.00 -0.16 -0.04 0.95 0.23 1ntzE1 GLY 196 H -0.09 0.61 0.19 -0.55 8.43 8.60 1ntzE1 GLY 196 HA2 0.24 0.01 0.19 -0.51 4.01 3.94 1ntzE1 GLY 196 HA3 0.22 0.14 0.70 -0.51 4.01 4.57