============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 19 1.000 5.219 -8.299 9.108 -99.200 -91.000 TYR 25 0.840 18.225 -0.440 -1.506 -99.200 -91.000 HIS 35 0.900 15.592 -5.583 -2.250 -99.200 -91.000 TYR 37 0.840 13.077 -10.909 2.637 -99.200 -91.000 PHE 50 1.000 4.784 2.474 -7.744 -99.200 -91.000 PHE 55 1.000 4.404 1.206 -1.024 -99.200 -91.000 PHE 59 1.000 2.336 -10.012 -3.244 -99.200 -91.000 PHE 66 1.000 3.415 -13.330 1.378 -99.200 -91.000 HIS 70 0.900 -0.094 -13.142 4.947 -99.200 -91.000 HIS 76 0.900 -7.681 -20.145 -4.549 -99.200 -91.000 PHE 79 1.000 -2.661 -12.964 -0.033 -99.200 -91.000 TRP 81 1.040 1.916 -4.282 2.581 -99.200 -91.000 TRP6 81 1.020 4.181 -3.883 2.053 -99.200 -91.000 PHE 96 1.000 4.054 -2.947 -11.145 -99.200 -91.000 PHE 98 1.000 5.254 -8.709 -9.613 -99.200 -91.000 TRP 115 1.040 9.907 10.033 3.900 -99.200 -91.000 TRP6 115 1.020 8.942 8.399 2.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wh0A12 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.61 1wh0A12 GLY 1 HA3 -0.01 -0.03 0.17 -0.51 4.01 3.64 1wh0A12 SER 2 H -0.00 0.07 0.06 -0.55 8.46 8.05 1wh0A12 SER 2 HA -0.00 -0.01 0.35 -0.75 4.49 4.07 1wh0A12 SER 2 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 1wh0A12 SER 2 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.88 1wh0A12 SER 3 H -0.01 0.21 0.22 -0.55 8.46 8.33 1wh0A12 SER 3 HA -0.01 0.07 0.60 -0.75 4.49 4.41 1wh0A12 SER 3 HB2 -0.01 0.31 -0.21 -0.04 3.95 4.00 1wh0A12 SER 3 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.83 1wh0A12 GLY 4 H -0.01 0.16 0.13 -0.55 8.43 8.16 1wh0A12 GLY 4 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 1wh0A12 GLY 4 HA3 -0.01 0.12 0.44 -0.51 4.01 4.04 1wh0A12 SER 5 H -0.01 0.07 -0.26 -0.55 8.46 7.72 1wh0A12 SER 5 HA -0.01 0.23 0.79 -0.75 4.49 4.75 1wh0A12 SER 5 HB2 -0.00 -0.01 -0.06 -0.04 3.95 3.84 1wh0A12 SER 5 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 1wh0A12 SER 6 H -0.01 0.09 -0.21 -0.55 8.46 7.79 1wh0A12 SER 6 HA -0.01 0.03 0.31 -0.75 4.49 4.07 1wh0A12 SER 6 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.95 1wh0A12 SER 6 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.92 1wh0A12 GLY 7 H -0.01 0.13 -0.23 -0.55 8.43 7.78 1wh0A12 GLY 7 HA2 -0.00 0.07 0.25 -0.51 4.01 3.82 1wh0A12 GLY 7 HA3 -0.00 0.06 0.58 -0.51 4.01 4.14 1wh0A12 VAL 8 H -0.00 0.09 -0.02 -0.55 8.24 7.76 1wh0A12 VAL 8 HA -0.00 0.08 0.34 -0.75 4.13 3.79 1wh0A12 VAL 8 HB -0.00 0.01 0.06 -0.04 2.12 2.14 1wh0A12 VAL 8 HG13 -0.01 0.01 -0.28 -0.04 0.97 0.64 1wh0A12 VAL 8 HG23 -0.00 0.03 0.06 -0.04 0.95 0.99 1wh0A12 ASP 9 H -0.01 0.09 0.10 -0.55 8.40 8.03 1wh0A12 ASP 9 HA -0.01 0.02 0.41 -0.75 4.63 4.30 1wh0A12 ASP 9 HB2 -0.01 0.00 0.13 -0.04 2.71 2.79 1wh0A12 ASP 9 HB3 -0.01 -0.04 0.17 -0.04 2.70 2.78 1wh0A12 GLU 10 H -0.01 0.12 0.24 -0.55 8.60 8.41 1wh0A12 GLU 10 HA -0.01 0.06 0.28 -0.75 4.29 3.87 1wh0A12 GLU 10 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1wh0A12 GLU 10 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.01 1wh0A12 GLU 10 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 1wh0A12 GLU 10 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 1wh0A12 PRO 11 HA -0.01 0.11 0.38 -0.51 4.44 4.40 1wh0A12 PRO 11 HB2 -0.01 0.09 -0.04 -0.04 2.28 2.27 1wh0A12 PRO 11 HB3 -0.02 0.01 0.03 -0.04 2.02 2.00 1wh0A12 PRO 11 HG2 -0.01 0.08 -0.07 -0.04 2.03 1.99 1wh0A12 PRO 11 HG3 -0.02 0.02 -0.02 -0.04 2.03 1.97 1wh0A12 PRO 11 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 1wh0A12 PRO 11 HD3 -0.02 0.13 0.10 -0.04 3.65 3.82 1wh0A12 GLU 12 H -0.01 -0.04 -0.88 -0.55 8.60 7.13 1wh0A12 GLU 12 HA 0.00 0.06 0.26 -0.75 4.29 3.86 1wh0A12 GLU 12 HB2 -0.00 0.05 -0.07 -0.04 2.09 2.03 1wh0A12 GLU 12 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.95 1wh0A12 GLU 12 HG2 -0.01 0.06 -0.18 -0.04 2.34 2.17 1wh0A12 GLU 12 HG3 -0.01 -0.05 -0.04 -0.04 2.34 2.20 1wh0A12 SER 13 H -0.01 0.10 -0.32 -0.55 8.46 7.69 1wh0A12 SER 13 HA -0.01 0.01 0.34 -0.75 4.49 4.08 1wh0A12 SER 13 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.89 1wh0A12 SER 13 HB3 -0.02 -0.01 -0.00 -0.04 3.93 3.85 1wh0A12 MET 14 H -0.02 0.11 -0.29 -0.55 8.47 7.72 1wh0A12 MET 14 HA -0.04 -0.01 0.51 -0.75 4.52 4.23 1wh0A12 MET 14 HB2 -0.02 0.05 0.05 -0.04 2.15 2.19 1wh0A12 MET 14 HB3 -0.03 -0.03 -0.14 -0.04 2.03 1.79 1wh0A12 MET 14 HG2 -0.05 -0.05 -0.04 -0.04 2.63 2.45 1wh0A12 MET 14 HG3 -0.03 -0.05 -0.05 -0.04 2.56 2.39 1wh0A12 MET 14 HE3 -0.03 -0.01 -0.13 -0.04 2.10 1.89 1wh0A12 VAL 15 H -0.03 0.30 0.19 -0.55 8.24 8.15 1wh0A12 VAL 15 HA 0.06 0.14 0.73 -0.75 4.13 4.30 1wh0A12 VAL 15 HB 0.18 0.15 0.21 -0.04 2.12 2.61 1wh0A12 VAL 15 HG13 0.19 -0.01 -0.18 -0.04 0.97 0.94 1wh0A12 VAL 15 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 1wh0A12 ASN 16 H 0.06 0.22 0.17 -0.55 8.53 8.43 1wh0A12 ASN 16 HA 0.08 0.07 0.82 -0.75 4.76 4.97 1wh0A12 ASN 16 HB2 0.05 -0.03 0.12 -0.04 2.88 2.98 1wh0A12 ASN 16 HB3 0.06 0.06 0.03 -0.04 2.79 2.90 1wh0A12 ASN 16 HD21 0.01 -0.05 -0.19 -0.04 7.03 6.77 1wh0A12 ASN 16 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 1wh0A12 LEU 17 H 0.12 0.54 0.20 -0.55 8.37 8.69 1wh0A12 LEU 17 HA 0.05 0.08 0.55 -0.75 4.35 4.29 1wh0A12 LEU 17 HB2 0.12 -0.05 -0.09 -0.04 1.64 1.58 1wh0A12 LEU 17 HB3 -0.12 -0.02 -0.11 -0.04 1.64 1.35 1wh0A12 LEU 17 HG -0.01 -0.02 -0.13 -0.04 1.64 1.43 1wh0A12 LEU 17 HD13 -0.29 0.00 -0.19 -0.04 0.93 0.42 1wh0A12 LEU 17 HD23 -0.74 0.02 -0.07 -0.04 0.89 0.06 1wh0A12 ALA 18 H 0.13 0.13 0.18 -0.55 8.40 8.29 1wh0A12 ALA 18 HA 0.18 0.18 0.72 -0.75 4.34 4.67 1wh0A12 ALA 18 HB3 0.12 0.02 0.08 -0.04 1.41 1.58 1wh0A12 PHE 19 H 0.16 0.09 0.04 -0.55 8.34 8.07 1wh0A12 PHE 19 HA 0.21 0.14 0.69 -0.75 4.62 4.91 1wh0A12 PHE 19 HB2 0.06 0.10 -0.05 -0.04 3.15 3.22 1wh0A12 PHE 19 HB3 -0.00 -0.03 0.01 -0.04 3.06 3.00 1wh0A12 PHE 19 HD2 0.00 0.01 -0.06 -0.04 7.28 7.20 1wh0A12 PHE 19 HE2 -0.04 0.02 -0.11 -0.04 7.38 7.20 1wh0A12 PHE 19 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.15 1wh0A12 VAL 20 H 0.01 0.22 0.01 -0.55 8.24 7.93 1wh0A12 VAL 20 HA -0.65 0.19 0.93 -0.75 4.13 3.85 1wh0A12 VAL 20 HB -2.37 -0.02 -0.01 -0.04 2.12 -0.32 1wh0A12 VAL 20 HG13 -0.39 -0.00 -0.22 -0.04 0.97 0.31 1wh0A12 VAL 20 HG23 -1.01 -0.01 -0.25 -0.04 0.95 -0.35 1wh0A12 LYS 21 H -0.59 0.20 0.11 -0.55 8.42 7.59 1wh0A12 LYS 21 HA -0.13 0.04 0.46 -0.75 4.32 3.94 1wh0A12 LYS 21 HB2 -0.31 0.04 0.18 -0.04 1.87 1.74 1wh0A12 LYS 21 HB3 -0.08 0.01 0.25 -0.04 1.79 1.94 1wh0A12 LYS 21 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1wh0A12 LYS 21 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1wh0A12 LYS 21 HD2 -0.76 -0.08 -0.22 -0.04 1.69 0.60 1wh0A12 LYS 21 HD3 -0.22 0.07 -0.02 -0.04 1.68 1.47 1wh0A12 LYS 21 HE2 -0.31 -0.01 -0.07 -0.04 2.99 2.55 1wh0A12 LYS 21 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 1wh0A12 ASN 22 H -0.01 0.27 0.40 -0.55 8.53 8.64 1wh0A12 ASN 22 HA -0.20 0.18 0.87 -0.75 4.76 4.85 1wh0A12 ASN 22 HB2 0.18 -0.06 -0.34 -0.04 2.88 2.61 1wh0A12 ASN 22 HB3 -0.03 -0.02 -0.37 -0.04 2.79 2.33 1wh0A12 ASN 22 HD21 0.14 0.32 0.19 -0.04 7.03 7.65 1wh0A12 ASN 22 HD22 0.55 -0.08 -0.04 -0.04 7.74 8.14 1wh0A12 ASP 23 H 0.13 0.48 0.28 -0.55 8.40 8.74 1wh0A12 ASP 23 HA 0.08 0.12 0.79 -0.75 4.63 4.86 1wh0A12 ASP 23 HB2 -0.04 0.04 -0.20 -0.04 2.71 2.46 1wh0A12 ASP 23 HB3 0.08 -0.04 0.07 -0.04 2.70 2.76 1wh0A12 SER 24 H 0.11 0.21 0.17 -0.55 8.46 8.40 1wh0A12 SER 24 HA 0.04 0.20 1.16 -0.75 4.49 5.14 1wh0A12 SER 24 HB2 0.08 -0.07 0.07 -0.04 3.95 3.99 1wh0A12 SER 24 HB3 0.11 -0.11 0.10 -0.04 3.93 3.99 1wh0A12 TYR 25 H -0.18 0.25 0.20 -0.55 8.29 8.01 1wh0A12 TYR 25 HA -0.04 0.17 0.93 -0.75 4.56 4.87 1wh0A12 TYR 25 HB2 -0.05 0.04 0.01 -0.04 3.06 3.02 1wh0A12 TYR 25 HB3 -0.08 -0.00 -0.07 -0.04 2.98 2.79 1wh0A12 TYR 25 HD2 -0.15 0.08 -0.24 -0.04 7.15 6.80 1wh0A12 TYR 25 HE2 -0.04 -0.01 -0.10 -0.04 6.85 6.67 1wh0A12 GLU 26 H 0.06 0.12 0.13 -0.55 8.60 8.36 1wh0A12 GLU 26 HA -0.17 0.12 0.62 -0.75 4.29 4.11 1wh0A12 GLU 26 HB2 -0.01 -0.07 0.20 -0.04 2.09 2.17 1wh0A12 GLU 26 HB3 -0.08 0.14 0.01 -0.04 1.99 2.02 1wh0A12 GLU 26 HG2 -0.10 0.01 0.01 -0.04 2.34 2.22 1wh0A12 GLU 26 HG3 -0.15 0.04 -0.04 -0.04 2.34 2.15 1wh0A12 LYS 27 H -0.23 0.51 0.50 -0.55 8.42 8.65 1wh0A12 LYS 27 HA 0.07 0.07 0.82 -0.75 4.32 4.52 1wh0A12 LYS 27 HB2 -0.11 -0.06 -0.03 -0.04 1.87 1.62 1wh0A12 LYS 27 HB3 -0.19 0.03 -0.08 -0.04 1.79 1.51 1wh0A12 LYS 27 HG2 -0.02 0.00 -0.14 -0.04 1.46 1.26 1wh0A12 LYS 27 HG3 0.10 -0.04 0.06 -0.04 1.46 1.54 1wh0A12 LYS 27 HD2 -0.06 -0.03 -0.13 -0.04 1.69 1.43 1wh0A12 LYS 27 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.57 1wh0A12 LYS 27 HE2 0.36 0.01 -0.05 -0.04 2.99 3.26 1wh0A12 LYS 27 HE3 0.14 -0.01 -0.07 -0.04 2.99 3.01 1wh0A12 GLY 28 H 0.01 0.05 0.13 -0.55 8.43 8.07 1wh0A12 GLY 28 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 1wh0A12 GLY 28 HA3 -0.04 -0.03 0.35 -0.51 4.01 3.78 1wh0A12 PRO 29 HA -0.05 0.11 0.44 -0.51 4.44 4.43 1wh0A12 PRO 29 HB2 -0.05 0.06 -0.02 -0.04 2.28 2.23 1wh0A12 PRO 29 HB3 -0.03 0.03 0.10 -0.04 2.02 2.07 1wh0A12 PRO 29 HG2 -0.05 -0.06 0.12 -0.04 2.03 2.01 1wh0A12 PRO 29 HG3 -0.03 0.08 0.08 -0.04 2.03 2.11 1wh0A12 PRO 29 HD2 -0.05 0.08 0.22 -0.04 3.68 3.89 1wh0A12 PRO 29 HD3 -0.03 0.13 0.18 -0.04 3.65 3.89 1wh0A12 ASP 30 H -0.08 0.05 0.02 -0.55 8.40 7.84 1wh0A12 ASP 30 HA -0.18 0.26 0.77 -0.75 4.63 4.72 1wh0A12 ASP 30 HB2 -0.08 0.01 -0.04 -0.04 2.71 2.56 1wh0A12 ASP 30 HB3 -0.11 -0.13 0.12 -0.04 2.70 2.53 1wh0A12 SER 31 H -0.12 0.11 -0.19 -0.55 8.46 7.72 1wh0A12 SER 31 HA -0.14 0.11 0.54 -0.75 4.49 4.24 1wh0A12 SER 31 HB2 -0.10 -0.12 -0.34 -0.04 3.95 3.34 1wh0A12 SER 31 HB3 -0.10 -0.00 -0.12 -0.04 3.93 3.66 1wh0A12 VAL 32 H -0.20 0.47 0.25 -0.55 8.24 8.21 1wh0A12 VAL 32 HA -0.30 0.17 1.09 -0.75 4.13 4.33 1wh0A12 VAL 32 HB -0.24 0.03 0.22 -0.04 2.12 2.09 1wh0A12 VAL 32 HG13 -0.17 0.00 -0.16 -0.04 0.97 0.60 1wh0A12 VAL 32 HG23 -0.46 -0.01 -0.25 -0.04 0.95 0.18 1wh0A12 VAL 33 H -0.56 0.33 0.23 -0.55 8.24 7.69 1wh0A12 VAL 33 HA -0.13 0.34 0.80 -0.75 4.13 4.38 1wh0A12 VAL 33 HB -1.16 -0.02 0.10 -0.04 2.12 0.99 1wh0A12 VAL 33 HG13 0.29 -0.04 -0.10 -0.04 0.97 1.08 1wh0A12 VAL 33 HG23 -0.12 0.00 -0.11 -0.04 0.95 0.68 1wh0A12 VAL 34 H 0.08 0.09 0.33 -0.55 8.24 8.18 1wh0A12 VAL 34 HA 0.14 0.14 0.92 -0.75 4.13 4.58 1wh0A12 VAL 34 HB 0.15 -0.05 0.05 -0.04 2.12 2.23 1wh0A12 VAL 34 HG13 0.35 -0.02 -0.22 -0.04 0.97 1.04 1wh0A12 VAL 34 HG23 -0.02 0.00 -0.35 -0.04 0.95 0.53 1wh0A12 HIS 35 H 0.29 0.43 0.10 -0.55 8.41 8.69 1wh0A12 HIS 35 HA 0.15 0.46 1.11 -0.75 4.63 5.60 1wh0A12 HIS 35 HB2 0.22 0.09 0.28 -0.04 3.26 3.81 1wh0A12 HIS 35 HB3 0.28 -0.04 0.01 -0.04 3.20 3.41 1wh0A12 HIS 35 HD2 0.17 -0.08 -0.76 -0.04 6.97 6.25 1wh0A12 HIS 35 HE1 0.08 -0.01 -0.08 -0.04 7.75 7.70 1wh0A12 VAL 36 H 0.16 0.47 0.22 -0.55 8.24 8.54 1wh0A12 VAL 36 HA 0.11 0.17 0.79 -0.75 4.13 4.44 1wh0A12 VAL 36 HB 0.00 -0.11 0.07 -0.04 2.12 2.05 1wh0A12 VAL 36 HG13 -0.05 0.05 -0.22 -0.04 0.97 0.71 1wh0A12 VAL 36 HG23 0.24 -0.00 -0.20 -0.04 0.95 0.95 1wh0A12 TYR 37 H 0.19 0.71 0.40 -0.55 8.29 9.03 1wh0A12 TYR 37 HA 0.04 0.05 0.60 -0.75 4.56 4.49 1wh0A12 TYR 37 HB2 0.05 0.12 0.24 -0.04 3.06 3.43 1wh0A12 TYR 37 HB3 0.06 -0.05 0.05 -0.04 2.98 3.00 1wh0A12 TYR 37 HD2 0.06 -0.07 -0.21 -0.04 7.15 6.90 1wh0A12 TYR 37 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.81 1wh0A12 VAL 38 H 0.05 0.55 0.39 -0.55 8.24 8.68 1wh0A12 VAL 38 HA 0.12 -0.05 0.44 -0.75 4.13 3.89 1wh0A12 VAL 38 HB -0.19 0.19 -0.28 -0.04 2.12 1.80 1wh0A12 VAL 38 HG13 -0.48 0.01 -0.33 -0.04 0.97 0.12 1wh0A12 VAL 38 HG23 -0.48 0.02 -0.02 -0.04 0.95 0.43 1wh0A12 LYS 39 H -0.01 0.07 0.12 -0.55 8.42 8.06 1wh0A12 LYS 39 HA -0.05 0.31 0.87 -0.75 4.32 4.69 1wh0A12 LYS 39 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 1wh0A12 LYS 39 HB3 -0.02 0.06 0.22 -0.04 1.79 2.00 1wh0A12 LYS 39 HG2 -0.02 0.16 -0.16 -0.04 1.46 1.40 1wh0A12 LYS 39 HG3 0.02 -0.10 -0.12 -0.04 1.46 1.22 1wh0A12 LYS 39 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1wh0A12 LYS 39 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1wh0A12 LYS 39 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 1wh0A12 LYS 39 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.93 1wh0A12 GLU 40 H -0.04 0.22 0.17 -0.55 8.60 8.41 1wh0A12 GLU 40 HA -0.04 0.10 0.36 -0.75 4.29 3.96 1wh0A12 GLU 40 HB2 -0.00 -0.12 -0.09 -0.04 2.09 1.83 1wh0A12 GLU 40 HB3 -0.02 0.09 0.09 -0.04 1.99 2.11 1wh0A12 GLU 40 HG2 -0.01 -0.11 -0.11 -0.04 2.34 2.07 1wh0A12 GLU 40 HG3 0.01 -0.04 -0.11 -0.04 2.34 2.16 1wh0A12 ILE 41 H -0.10 0.09 -0.19 -0.55 8.25 7.50 1wh0A12 ILE 41 HA -0.06 0.27 0.82 -0.75 4.18 4.46 1wh0A12 ILE 41 HB -0.18 0.00 -0.14 -0.04 1.89 1.54 1wh0A12 ILE 41 HG12 -0.11 0.02 -0.29 -0.04 1.49 1.07 1wh0A12 ILE 41 HG13 -0.24 0.01 -0.42 -0.04 1.21 0.52 1wh0A12 ILE 41 HG23 -0.31 -0.04 -0.39 -0.04 0.93 0.15 1wh0A12 ILE 41 HD13 -0.84 -0.00 -0.27 -0.04 0.88 -0.27 1wh0A12 CYS 42 H -0.07 0.41 0.14 -0.55 8.50 8.44 1wh0A12 CYS 42 HA -0.14 0.16 0.87 -0.75 4.58 4.72 1wh0A12 CYS 42 HB2 -0.04 0.21 0.14 -0.04 2.97 3.23 1wh0A12 CYS 42 HB3 -0.04 -0.10 0.23 -0.04 2.97 3.01 1wh0A12 ARG 43 H -0.26 0.30 0.14 -0.55 8.46 8.08 1wh0A12 ARG 43 HA -0.62 0.17 0.46 -0.75 4.34 3.59 1wh0A12 ARG 43 HB2 -0.14 0.01 0.06 -0.04 1.90 1.79 1wh0A12 ARG 43 HB3 -0.11 0.06 0.17 -0.04 1.80 1.88 1wh0A12 ARG 43 HG2 -1.09 -0.02 -0.05 -0.04 1.67 0.47 1wh0A12 ARG 43 HG3 -0.33 0.04 0.05 -0.04 1.67 1.39 1wh0A12 ARG 43 HD2 0.06 -0.02 0.04 -0.04 3.22 3.26 1wh0A12 ARG 43 HD3 -0.07 0.04 -0.02 -0.04 3.22 3.12 1wh0A12 ASP 44 H -0.08 -0.10 -0.63 -0.55 8.40 7.04 1wh0A12 ASP 44 HA 0.02 0.23 0.76 -0.75 4.63 4.89 1wh0A12 ASP 44 HB2 -0.02 -0.04 0.02 -0.04 2.71 2.63 1wh0A12 ASP 44 HB3 -0.00 0.05 0.02 -0.04 2.70 2.73 1wh0A12 THR 45 H -0.02 0.05 -0.09 -0.55 8.28 7.68 1wh0A12 THR 45 HA 0.03 0.24 0.82 -0.75 4.39 4.72 1wh0A12 THR 45 HB 0.00 0.02 0.15 -0.04 4.32 4.45 1wh0A12 THR 45 HG23 -0.00 -0.00 -0.11 -0.04 1.22 1.07 1wh0A12 SER 46 H 0.08 0.11 -0.29 -0.55 8.46 7.81 1wh0A12 SER 46 HA 0.17 0.24 1.08 -0.75 4.49 5.22 1wh0A12 SER 46 HB2 0.13 -0.03 0.11 -0.04 3.95 4.13 1wh0A12 SER 46 HB3 0.60 0.04 0.08 -0.04 3.93 4.61 1wh0A12 ARG 47 H 0.07 0.53 0.31 -0.55 8.46 8.82 1wh0A12 ARG 47 HA -0.15 0.20 0.86 -0.75 4.34 4.50 1wh0A12 ARG 47 HB2 -0.17 -0.06 0.04 -0.04 1.90 1.66 1wh0A12 ARG 47 HB3 0.04 0.07 -0.11 -0.04 1.80 1.76 1wh0A12 ARG 47 HG2 0.01 0.03 -0.17 -0.04 1.67 1.50 1wh0A12 ARG 47 HG3 -0.05 -0.04 -0.05 -0.04 1.67 1.49 1wh0A12 ARG 47 HD2 -0.07 -0.05 -0.16 -0.04 3.22 2.90 1wh0A12 ARG 47 HD3 -0.02 0.03 -0.10 -0.04 3.22 3.09 1wh0A12 VAL 48 H -1.05 0.24 0.11 -0.55 8.24 6.99 1wh0A12 VAL 48 HA -0.38 0.08 0.97 -0.75 4.13 4.05 1wh0A12 VAL 48 HB -1.26 -0.03 0.03 -0.04 2.12 0.82 1wh0A12 VAL 48 HG13 -0.75 0.08 -0.21 -0.04 0.97 0.04 1wh0A12 VAL 48 HG23 -0.33 0.03 -0.42 -0.04 0.95 0.20 1wh0A12 LEU 49 H -0.27 0.47 0.18 -0.55 8.37 8.22 1wh0A12 LEU 49 HA -0.16 0.14 0.81 -0.75 4.35 4.39 1wh0A12 LEU 49 HB2 -0.11 -0.09 0.15 -0.04 1.64 1.55 1wh0A12 LEU 49 HB3 -0.05 0.03 -0.05 -0.04 1.64 1.52 1wh0A12 LEU 49 HG -0.06 -0.00 -0.07 -0.04 1.64 1.46 1wh0A12 LEU 49 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.76 1wh0A12 LEU 49 HD23 -0.12 -0.01 -0.21 -0.04 0.89 0.50 1wh0A12 PHE 50 H 0.04 0.24 0.15 -0.55 8.34 8.21 1wh0A12 PHE 50 HA 0.12 0.09 0.91 -0.75 4.62 4.98 1wh0A12 PHE 50 HB2 0.06 0.08 0.24 -0.04 3.15 3.48 1wh0A12 PHE 50 HB3 0.06 0.00 0.12 -0.04 3.06 3.20 1wh0A12 PHE 50 HD2 0.08 0.05 -0.06 -0.04 7.28 7.31 1wh0A12 PHE 50 HE2 0.10 -0.03 -0.23 -0.04 7.38 7.17 1wh0A12 PHE 50 HZ 0.14 0.08 -0.61 -0.04 7.32 6.88 1wh0A12 ARG 51 H 0.18 0.31 0.27 -0.55 8.46 8.67 1wh0A12 ARG 51 HA 0.08 0.14 0.65 -0.75 4.34 4.45 1wh0A12 ARG 51 HB2 0.05 0.08 -0.20 -0.04 1.90 1.79 1wh0A12 ARG 51 HB3 0.03 -0.25 0.12 -0.04 1.80 1.66 1wh0A12 ARG 51 HG2 0.02 0.01 -0.19 -0.04 1.67 1.47 1wh0A12 ARG 51 HG3 -0.01 0.00 -0.11 -0.04 1.67 1.51 1wh0A12 ARG 51 HD2 0.02 0.01 0.06 -0.04 3.22 3.28 1wh0A12 ARG 51 HD3 0.00 0.03 -0.04 -0.04 3.22 3.18 1wh0A12 GLU 52 H 0.04 0.08 0.19 -0.55 8.60 8.37 1wh0A12 GLU 52 HA 0.06 0.25 0.68 -0.75 4.29 4.53 1wh0A12 GLU 52 HB2 0.03 0.06 0.16 -0.04 2.09 2.30 1wh0A12 GLU 52 HB3 0.03 0.00 0.16 -0.04 1.99 2.15 1wh0A12 GLU 52 HG2 0.01 -0.19 0.19 -0.04 2.34 2.31 1wh0A12 GLU 52 HG3 0.01 0.07 -0.06 -0.04 2.34 2.32 1wh0A12 GLN 53 H 0.02 -0.01 0.07 -0.55 8.47 8.00 1wh0A12 GLN 53 HA -0.01 0.33 0.90 -0.75 4.36 4.82 1wh0A12 GLN 53 HB2 -0.02 -0.09 -0.02 -0.04 2.15 1.98 1wh0A12 GLN 53 HB3 -0.03 -0.06 0.09 -0.04 2.02 1.97 1wh0A12 GLN 53 HG2 -0.10 0.27 0.21 -0.04 2.40 2.74 1wh0A12 GLN 53 HG3 -0.07 -0.02 -0.08 -0.04 2.39 2.18 1wh0A12 GLN 53 HE21 -0.10 0.07 0.10 -0.04 6.97 7.00 1wh0A12 GLN 53 HE22 -0.07 -0.09 0.03 -0.04 7.69 7.52 1wh0A12 ASP 54 H 0.06 0.16 -0.31 -0.55 8.40 7.76 1wh0A12 ASP 54 HA 0.02 0.12 0.44 -0.75 4.63 4.46 1wh0A12 ASP 54 HB2 -0.12 -0.04 0.16 -0.04 2.71 2.66 1wh0A12 ASP 54 HB3 -0.08 0.16 0.21 -0.04 2.70 2.95 1wh0A12 PHE 55 H -0.22 0.41 0.18 -0.55 8.34 8.15 1wh0A12 PHE 55 HA -0.04 0.03 0.79 -0.75 4.62 4.65 1wh0A12 PHE 55 HB2 0.09 0.06 0.03 -0.04 3.15 3.28 1wh0A12 PHE 55 HB3 0.13 0.05 -0.34 -0.04 3.06 2.86 1wh0A12 PHE 55 HD2 -0.05 0.04 -0.32 -0.04 7.28 6.91 1wh0A12 PHE 55 HE2 -0.04 -0.00 -0.18 -0.04 7.38 7.12 1wh0A12 PHE 55 HZ -0.30 -0.02 -0.14 -0.04 7.32 6.81 1wh0A12 THR 56 H -0.09 0.43 0.29 -0.55 8.28 8.36 1wh0A12 THR 56 HA -0.32 0.37 0.99 -0.75 4.39 4.67 1wh0A12 THR 56 HB -0.11 -0.08 0.04 -0.04 4.32 4.14 1wh0A12 THR 56 HG23 -0.08 -0.01 -0.26 -0.04 1.22 0.83 1wh0A12 LEU 57 H -0.01 0.61 0.27 -0.55 8.37 8.69 1wh0A12 LEU 57 HA -0.03 0.12 1.07 -0.75 4.35 4.76 1wh0A12 LEU 57 HB2 0.29 0.02 -0.10 -0.04 1.64 1.81 1wh0A12 LEU 57 HB3 0.47 0.04 0.13 -0.04 1.64 2.25 1wh0A12 LEU 57 HG 0.50 -0.01 -0.29 -0.04 1.64 1.79 1wh0A12 LEU 57 HD13 0.21 0.02 -0.23 -0.04 0.93 0.89 1wh0A12 LEU 57 HD23 0.61 -0.02 -0.14 -0.04 0.89 1.30 1wh0A12 ILE 58 H -0.04 0.45 0.22 -0.55 8.25 8.34 1wh0A12 ILE 58 HA -0.03 0.42 1.10 -0.75 4.18 4.92 1wh0A12 ILE 58 HB -0.03 -0.05 0.12 -0.04 1.89 1.89 1wh0A12 ILE 58 HG12 -0.03 0.01 -0.11 -0.04 1.49 1.32 1wh0A12 ILE 58 HG13 -0.02 0.03 -0.12 -0.04 1.21 1.06 1wh0A12 ILE 58 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.74 1wh0A12 ILE 58 HD13 -0.05 -0.06 -0.29 -0.04 0.88 0.44 1wh0A12 PHE 59 H -0.23 0.55 0.33 -0.55 8.34 8.44 1wh0A12 PHE 59 HA 0.09 0.09 0.77 -0.75 4.62 4.82 1wh0A12 PHE 59 HB2 0.24 -0.05 -0.08 -0.04 3.15 3.22 1wh0A12 PHE 59 HB3 0.23 0.06 -0.38 -0.04 3.06 2.93 1wh0A12 PHE 59 HD2 0.05 -0.02 -0.53 -0.04 7.28 6.74 1wh0A12 PHE 59 HE2 -0.28 -0.03 -0.12 -0.04 7.38 6.91 1wh0A12 PHE 59 HZ -0.63 0.02 -0.11 -0.04 7.32 6.56 1wh0A12 GLN 60 H 0.17 0.16 0.06 -0.55 8.47 8.31 1wh0A12 GLN 60 HA -0.07 0.25 0.96 -0.75 4.36 4.76 1wh0A12 GLN 60 HB2 -0.00 -0.11 0.14 -0.04 2.15 2.14 1wh0A12 GLN 60 HB3 -0.05 0.24 -0.00 -0.04 2.02 2.16 1wh0A12 GLN 60 HG2 -0.21 0.14 -0.53 -0.04 2.40 1.76 1wh0A12 GLN 60 HG3 -0.11 -0.12 -0.22 -0.04 2.39 1.90 1wh0A12 GLN 60 HE21 -0.09 -0.10 -0.07 -0.04 6.97 6.67 1wh0A12 GLN 60 HE22 -0.05 -0.00 -0.04 -0.04 7.69 7.56 1wh0A12 THR 61 H 0.25 0.28 0.16 -0.55 8.28 8.42 1wh0A12 THR 61 HA 0.06 0.22 0.92 -0.75 4.39 4.83 1wh0A12 THR 61 HB 0.07 -0.02 -0.08 -0.04 4.32 4.25 1wh0A12 THR 61 HG23 -0.06 0.00 -0.02 -0.04 1.22 1.11 1wh0A12 ARG 62 H 0.02 0.67 0.30 -0.55 8.46 8.89 1wh0A12 ARG 62 HA 0.04 0.19 0.86 -0.75 4.34 4.67 1wh0A12 ARG 62 HB2 -0.03 -0.06 0.23 -0.04 1.90 2.00 1wh0A12 ARG 62 HB3 -0.03 0.07 0.02 -0.04 1.80 1.82 1wh0A12 ARG 62 HG2 -0.02 0.36 0.17 -0.04 1.67 2.14 1wh0A12 ARG 62 HG3 -0.01 -0.11 0.02 -0.04 1.67 1.53 1wh0A12 ARG 62 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 1wh0A12 ARG 62 HD3 -0.03 -0.04 0.04 -0.04 3.22 3.15 1wh0A12 ASP 63 H 0.08 0.20 -0.15 -0.55 8.40 7.98 1wh0A12 ASP 63 HA 0.04 0.18 0.78 -0.75 4.63 4.87 1wh0A12 ASP 63 HB2 0.03 0.16 -0.17 -0.04 2.71 2.69 1wh0A12 ASP 63 HB3 0.12 -0.07 0.19 -0.04 2.70 2.90 1wh0A12 GLY 64 H 0.04 0.32 0.17 -0.55 8.43 8.42 1wh0A12 GLY 64 HA2 0.06 0.08 0.29 -0.51 4.01 3.93 1wh0A12 GLY 64 HA3 0.04 0.12 0.32 -0.51 4.01 3.98 1wh0A12 ASN 65 H 0.07 -0.03 -0.66 -0.55 8.53 7.36 1wh0A12 ASN 65 HA 0.04 0.12 0.40 -0.75 4.76 4.56 1wh0A12 ASN 65 HB2 0.07 -0.10 0.03 -0.04 2.88 2.83 1wh0A12 ASN 65 HB3 0.06 0.08 -0.06 -0.04 2.79 2.83 1wh0A12 ASN 65 HD21 0.03 -0.14 -0.02 -0.04 7.03 6.86 1wh0A12 ASN 65 HD22 0.02 0.05 -0.03 -0.04 7.74 7.75 1wh0A12 PHE 66 H 0.21 0.27 -0.03 -0.55 8.34 8.24 1wh0A12 PHE 66 HA 0.03 0.16 0.66 -0.75 4.62 4.71 1wh0A12 PHE 66 HB2 0.04 -0.09 0.13 -0.04 3.15 3.18 1wh0A12 PHE 66 HB3 0.07 -0.03 0.08 -0.04 3.06 3.14 1wh0A12 PHE 66 HD2 -0.02 0.11 -0.10 -0.04 7.28 7.23 1wh0A12 PHE 66 HE2 -0.51 0.04 -0.01 -0.04 7.38 6.85 1wh0A12 PHE 66 HZ -0.26 -0.03 -0.02 -0.04 7.32 6.96 1wh0A12 LEU 67 H 0.23 0.54 -0.10 -0.55 8.37 8.50 1wh0A12 LEU 67 HA 0.27 0.13 0.32 -0.75 4.35 4.31 1wh0A12 LEU 67 HB2 0.12 -0.13 -0.14 -0.04 1.64 1.45 1wh0A12 LEU 67 HB3 0.13 0.09 -0.20 -0.04 1.64 1.63 1wh0A12 LEU 67 HG 0.19 -0.14 -0.35 -0.04 1.64 1.30 1wh0A12 LEU 67 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.72 1wh0A12 LEU 67 HD23 0.34 0.06 -0.23 -0.04 0.89 1.02 1wh0A12 ARG 68 H 0.07 0.40 -0.13 -0.55 8.46 8.25 1wh0A12 ARG 68 HA 0.03 -0.02 0.21 -0.75 4.34 3.81 1wh0A12 ARG 68 HB2 0.00 -0.07 0.02 -0.04 1.90 1.82 1wh0A12 ARG 68 HB3 0.02 0.11 0.15 -0.04 1.80 2.04 1wh0A12 ARG 68 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.48 1wh0A12 ARG 68 HG3 -0.03 -0.03 -0.23 -0.04 1.67 1.34 1wh0A12 ARG 68 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1wh0A12 ARG 68 HD3 0.00 0.01 0.08 -0.04 3.22 3.27 1wh0A12 LEU 69 H -0.05 0.10 -0.84 -0.55 8.37 7.03 1wh0A12 LEU 69 HA -0.16 -0.04 0.37 -0.75 4.35 3.77 1wh0A12 LEU 69 HB2 -0.42 0.14 0.09 -0.04 1.64 1.41 1wh0A12 LEU 69 HB3 -0.41 -0.09 0.09 -0.04 1.64 1.19 1wh0A12 LEU 69 HG -0.17 0.09 0.11 -0.04 1.64 1.64 1wh0A12 LEU 69 HD13 -0.42 -0.04 0.10 -0.04 0.93 0.54 1wh0A12 LEU 69 HD23 -0.10 -0.06 0.02 -0.04 0.89 0.71 1wh0A12 HIS 70 H 0.04 0.41 -0.17 -0.55 8.41 8.14 1wh0A12 HIS 70 HA -0.08 0.14 0.91 -0.75 4.63 4.84 1wh0A12 HIS 70 HB2 -0.10 -0.03 0.20 -0.04 3.26 3.29 1wh0A12 HIS 70 HB3 -0.08 -0.02 0.05 -0.04 3.20 3.11 1wh0A12 HIS 70 HD2 -0.19 -0.01 0.01 -0.04 6.97 6.74 1wh0A12 HIS 70 HE1 -0.92 -0.06 0.06 -0.04 7.75 6.78 1wh0A12 PRO 71 HA 0.05 0.04 0.42 -0.51 4.44 4.45 1wh0A12 PRO 71 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.23 1wh0A12 PRO 71 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1wh0A12 PRO 71 HG2 0.01 -0.03 0.09 -0.04 2.03 2.06 1wh0A12 PRO 71 HG3 -0.01 0.02 0.09 -0.04 2.03 2.08 1wh0A12 PRO 71 HD2 -0.04 0.03 0.33 -0.04 3.68 3.95 1wh0A12 PRO 71 HD3 -0.06 0.40 -0.04 -0.04 3.65 3.92 1wh0A12 GLY 72 H 0.06 0.14 0.16 -0.55 8.43 8.25 1wh0A12 GLY 72 HA2 0.05 -0.04 0.37 -0.51 4.01 3.89 1wh0A12 GLY 72 HA3 0.06 0.16 0.66 -0.51 4.01 4.38 1wh0A12 CYS 73 H 0.13 0.22 -0.48 -0.55 8.50 7.83 1wh0A12 CYS 73 HA 0.12 0.16 0.84 -0.75 4.58 4.94 1wh0A12 CYS 73 HB2 0.34 0.22 -0.00 -0.04 2.97 3.49 1wh0A12 CYS 73 HB3 0.28 -0.11 0.16 -0.04 2.97 3.26 1wh0A12 GLY 74 H 0.10 0.18 0.17 -0.55 8.43 8.33 1wh0A12 GLY 74 HA2 0.06 0.16 0.55 -0.51 4.01 4.27 1wh0A12 GLY 74 HA3 0.00 0.00 0.33 -0.51 4.01 3.83 1wh0A12 PRO 75 HA -0.04 0.37 0.47 -0.51 4.44 4.72 1wh0A12 PRO 75 HB2 -0.14 0.04 -0.03 -0.04 2.28 2.10 1wh0A12 PRO 75 HB3 -0.09 -0.00 0.17 -0.04 2.02 2.06 1wh0A12 PRO 75 HG2 -0.62 0.02 0.07 -0.04 2.03 1.46 1wh0A12 PRO 75 HG3 -0.20 0.06 0.09 -0.04 2.03 1.93 1wh0A12 PRO 75 HD2 -0.52 0.11 0.21 -0.04 3.68 3.44 1wh0A12 PRO 75 HD3 -0.13 0.15 0.19 -0.04 3.65 3.81 1wh0A12 HIS 76 H -0.67 0.10 -0.21 -0.55 8.41 7.08 1wh0A12 HIS 76 HA -0.07 0.19 0.64 -0.75 4.63 4.63 1wh0A12 HIS 76 HB2 -0.05 0.02 0.11 -0.04 3.26 3.30 1wh0A12 HIS 76 HB3 -0.04 0.01 0.03 -0.04 3.20 3.15 1wh0A12 HIS 76 HD2 -0.02 0.01 -0.01 -0.04 6.97 6.90 1wh0A12 HIS 76 HE1 -0.00 0.06 -0.08 -0.04 7.75 7.69 1wh0A12 THR 77 H -0.09 0.25 -0.66 -0.55 8.28 7.23 1wh0A12 THR 77 HA -0.13 0.11 0.76 -0.75 4.39 4.38 1wh0A12 THR 77 HB -0.31 0.18 0.23 -0.04 4.32 4.38 1wh0A12 THR 77 HG23 -0.15 0.06 -0.03 -0.04 1.22 1.05 1wh0A12 THR 78 H -0.21 0.15 0.16 -0.55 8.28 7.83 1wh0A12 THR 78 HA -0.31 0.04 0.36 -0.75 4.39 3.72 1wh0A12 THR 78 HB -0.12 -0.08 0.08 -0.04 4.32 4.17 1wh0A12 THR 78 HG23 -0.09 0.01 -0.12 -0.04 1.22 0.98 1wh0A12 PHE 79 H -0.26 0.17 0.15 -0.55 8.34 7.85 1wh0A12 PHE 79 HA -0.14 0.47 1.09 -0.75 4.62 5.28 1wh0A12 PHE 79 HB2 -0.67 0.13 0.31 -0.04 3.15 2.88 1wh0A12 PHE 79 HB3 -0.37 -0.07 0.03 -0.04 3.06 2.61 1wh0A12 PHE 79 HD2 -0.23 0.00 0.06 -0.04 7.28 7.07 1wh0A12 PHE 79 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 1wh0A12 PHE 79 HZ 0.02 -0.05 0.01 -0.04 7.32 7.26 1wh0A12 ARG 80 H 0.08 0.84 0.28 -0.55 8.46 9.11 1wh0A12 ARG 80 HA 0.01 0.15 0.86 -0.75 4.34 4.62 1wh0A12 ARG 80 HB2 0.00 0.02 -0.17 -0.04 1.90 1.70 1wh0A12 ARG 80 HB3 0.03 -0.01 0.00 -0.04 1.80 1.78 1wh0A12 ARG 80 HG2 -0.01 -0.04 -0.29 -0.04 1.67 1.28 1wh0A12 ARG 80 HG3 -0.02 -0.02 -0.15 -0.04 1.67 1.44 1wh0A12 ARG 80 HD2 -0.01 0.04 -0.13 -0.04 3.22 3.08 1wh0A12 ARG 80 HD3 -0.02 -0.00 -0.13 -0.04 3.22 3.03 1wh0A12 TRP 81 H 0.15 0.53 0.16 -0.55 7.97 8.26 1wh0A12 TRP 81 HA -0.05 0.25 0.96 -0.75 4.62 5.03 1wh0A12 TRP 81 HB2 -0.03 0.02 -0.01 -0.04 3.23 3.17 1wh0A12 TRP 81 HB3 -0.00 -0.05 0.22 -0.04 3.23 3.36 1wh0A12 TRP 81 HD1 -0.00 0.25 -0.11 -0.04 7.22 7.31 1wh0A12 TRP 81 HE1 0.08 0.05 -0.23 -0.04 10.20 10.06 1wh0A12 TRP 81 HE3 0.20 -0.01 -0.09 -0.04 7.59 7.65 1wh0A12 TRP 81 HZ2 0.16 0.01 -0.04 -0.04 7.44 7.52 1wh0A12 TRP 81 HZ3 0.30 -0.04 -0.17 -0.04 7.13 7.18 1wh0A12 TRP 81 HH2 0.22 -0.03 -0.13 -0.04 7.19 7.20 1wh0A12 GLN 82 H -0.07 0.34 0.10 -0.55 8.47 8.29 1wh0A12 GLN 82 HA -0.41 0.10 0.86 -0.75 4.36 4.15 1wh0A12 GLN 82 HB2 -0.12 -0.05 -0.08 -0.04 2.15 1.85 1wh0A12 GLN 82 HB3 -0.13 0.07 0.06 -0.04 2.02 1.98 1wh0A12 GLN 82 HG2 -0.21 0.06 -0.36 -0.04 2.40 1.85 1wh0A12 GLN 82 HG3 -0.19 -0.07 -0.11 -0.04 2.39 1.97 1wh0A12 GLN 82 HE21 -0.08 -0.04 -0.10 -0.04 6.97 6.71 1wh0A12 GLN 82 HE22 -0.06 -0.01 -0.07 -0.04 7.69 7.51 1wh0A12 VAL 83 H -0.82 0.32 0.13 -0.55 8.24 7.32 1wh0A12 VAL 83 HA -0.48 0.20 0.92 -0.75 4.13 4.03 1wh0A12 VAL 83 HB -1.52 0.03 0.06 -0.04 2.12 0.65 1wh0A12 VAL 83 HG13 -0.08 -0.03 -0.24 -0.04 0.97 0.58 1wh0A12 VAL 83 HG23 -1.36 -0.01 -0.22 -0.04 0.95 -0.68 1wh0A12 LYS 84 H -0.19 0.17 0.16 -0.55 8.42 8.01 1wh0A12 LYS 84 HA -0.13 0.17 0.96 -0.75 4.32 4.56 1wh0A12 LYS 84 HB2 -0.11 -0.01 0.08 -0.04 1.87 1.78 1wh0A12 LYS 84 HB3 -0.11 -0.08 0.21 -0.04 1.79 1.78 1wh0A12 LYS 84 HG2 -0.11 0.12 -0.08 -0.04 1.46 1.36 1wh0A12 LYS 84 HG3 -0.10 -0.00 0.05 -0.04 1.46 1.37 1wh0A12 LYS 84 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.52 1wh0A12 LYS 84 HD3 -0.07 0.03 0.00 -0.04 1.68 1.60 1wh0A12 LYS 84 HE2 -0.07 0.06 -0.01 -0.04 2.99 2.93 1wh0A12 LYS 84 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.84 1wh0A12 LEU 85 H -0.12 0.38 0.20 -0.55 8.37 8.28 1wh0A12 LEU 85 HA -0.35 0.25 0.73 -0.75 4.35 4.22 1wh0A12 LEU 85 HB2 -0.19 0.11 -0.16 -0.04 1.64 1.36 1wh0A12 LEU 85 HB3 -0.67 -0.03 -0.09 -0.04 1.64 0.81 1wh0A12 LEU 85 HG 0.06 -0.08 -0.25 -0.04 1.64 1.33 1wh0A12 LEU 85 HD13 0.21 -0.04 -0.43 -0.04 0.93 0.63 1wh0A12 LEU 85 HD23 0.37 0.02 -0.21 -0.04 0.89 1.03 1wh0A12 ARG 86 H -0.66 0.24 0.16 -0.55 8.46 7.65 1wh0A12 ARG 86 HA -0.26 0.01 0.38 -0.75 4.34 3.72 1wh0A12 ARG 86 HB2 -0.73 -0.07 0.23 -0.04 1.90 1.29 1wh0A12 ARG 86 HB3 -0.30 -0.04 0.05 -0.04 1.80 1.47 1wh0A12 ARG 86 HG2 -0.22 0.04 0.03 -0.04 1.67 1.48 1wh0A12 ARG 86 HG3 -0.17 0.23 0.07 -0.04 1.67 1.77 1wh0A12 ARG 86 HD2 -0.14 -0.03 0.05 -0.04 3.22 3.06 1wh0A12 ARG 86 HD3 -0.09 -0.01 0.05 -0.04 3.22 3.13 1wh0A12 ASN 87 H -0.88 0.03 0.01 -0.55 8.53 7.14 1wh0A12 ASN 87 HA -0.13 0.11 0.61 -0.75 4.76 4.60 1wh0A12 ASN 87 HB2 0.13 0.06 0.05 -0.04 2.88 3.08 1wh0A12 ASN 87 HB3 0.06 -0.13 0.19 -0.04 2.79 2.86 1wh0A12 ASN 87 HD21 -0.06 0.05 -0.03 -0.04 7.03 6.94 1wh0A12 ASN 87 HD22 -0.14 0.04 -0.26 -0.04 7.74 7.34 1wh0A12 LEU 88 H 0.02 0.01 0.17 -0.55 8.37 8.02 1wh0A12 LEU 88 HA 0.01 0.24 0.68 -0.75 4.35 4.53 1wh0A12 LEU 88 HB2 0.03 -0.09 0.14 -0.04 1.64 1.69 1wh0A12 LEU 88 HB3 0.04 0.07 0.13 -0.04 1.64 1.83 1wh0A12 LEU 88 HG -0.01 0.01 0.01 -0.04 1.64 1.60 1wh0A12 LEU 88 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1wh0A12 LEU 88 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 1wh0A12 ILE 89 H 0.07 0.61 0.43 -0.55 8.25 8.80 1wh0A12 ILE 89 HA 0.12 -0.15 0.79 -0.75 4.18 4.19 1wh0A12 ILE 89 HB 0.12 0.04 -0.03 -0.04 1.89 1.97 1wh0A12 ILE 89 HG12 0.13 -0.00 -0.23 -0.04 1.49 1.35 1wh0A12 ILE 89 HG13 0.10 0.02 -0.09 -0.04 1.21 1.20 1wh0A12 ILE 89 HG23 0.39 -0.02 -0.36 -0.04 0.93 0.90 1wh0A12 ILE 89 HD13 0.16 -0.00 -0.21 -0.04 0.88 0.79 1wh0A12 GLU 90 H 0.03 0.80 0.26 -0.55 8.60 9.15 1wh0A12 GLU 90 HA 0.03 0.20 1.04 -0.75 4.29 4.80 1wh0A12 GLU 90 HB2 -0.01 0.16 0.13 -0.04 2.09 2.32 1wh0A12 GLU 90 HB3 -0.01 -0.13 0.09 -0.04 1.99 1.90 1wh0A12 GLU 90 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1wh0A12 GLU 90 HG3 0.02 -0.03 -0.35 -0.04 2.34 1.94 1wh0A12 PRO 91 HA -0.01 0.03 0.45 -0.51 4.44 4.40 1wh0A12 PRO 91 HB2 0.16 0.10 0.04 -0.04 2.28 2.54 1wh0A12 PRO 91 HB3 0.19 0.07 -0.40 -0.04 2.02 1.84 1wh0A12 PRO 91 HG2 0.06 -0.04 -0.02 -0.04 2.03 2.00 1wh0A12 PRO 91 HG3 0.08 -0.10 -0.40 -0.04 2.03 1.56 1wh0A12 PRO 91 HD2 0.04 0.05 0.27 -0.04 3.68 3.99 1wh0A12 PRO 91 HD3 0.06 0.30 -0.08 -0.04 3.65 3.90 1wh0A12 GLU 92 H 0.01 0.07 -0.36 -0.55 8.60 7.78 1wh0A12 GLU 92 HA 0.03 0.13 0.47 -0.75 4.29 4.16 1wh0A12 GLU 92 HB2 0.01 -0.04 0.05 -0.04 2.09 2.06 1wh0A12 GLU 92 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1wh0A12 GLU 92 HG2 0.03 -0.01 0.00 -0.04 2.34 2.33 1wh0A12 GLU 92 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1wh0A12 GLN 93 H -0.06 0.17 -0.35 -0.55 8.47 7.68 1wh0A12 GLN 93 HA -0.06 0.18 0.88 -0.75 4.36 4.61 1wh0A12 GLN 93 HB2 -0.09 0.01 0.00 -0.04 2.15 2.03 1wh0A12 GLN 93 HB3 -0.06 -0.03 0.06 -0.04 2.02 1.95 1wh0A12 GLN 93 HG2 -0.04 0.05 0.03 -0.04 2.40 2.40 1wh0A12 GLN 93 HG3 -0.03 -0.01 -0.03 -0.04 2.39 2.28 1wh0A12 GLN 93 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 1wh0A12 GLN 93 HE22 -0.00 0.04 -0.12 -0.04 7.69 7.56 1wh0A12 CYS 94 H -0.21 -0.00 0.02 -0.55 8.50 7.76 1wh0A12 CYS 94 HA -0.41 0.12 0.49 -0.75 4.58 4.03 1wh0A12 CYS 94 HB2 -0.94 0.10 0.16 -0.04 2.97 2.25 1wh0A12 CYS 94 HB3 -2.41 -0.01 0.09 -0.04 2.97 0.60 1wh0A12 THR 95 H -0.51 0.49 0.35 -0.55 8.28 8.05 1wh0A12 THR 95 HA 0.06 0.14 0.70 -0.75 4.39 4.54 1wh0A12 THR 95 HB -0.04 -0.03 0.03 -0.04 4.32 4.25 1wh0A12 THR 95 HG23 -0.08 0.08 -0.16 -0.04 1.22 1.02 1wh0A12 PHE 96 H 0.18 0.26 0.17 -0.55 8.34 8.39 1wh0A12 PHE 96 HA 0.10 0.23 1.08 -0.75 4.62 5.28 1wh0A12 PHE 96 HB2 -0.03 0.01 -0.03 -0.04 3.15 3.06 1wh0A12 PHE 96 HB3 0.24 -0.00 -0.14 -0.04 3.06 3.12 1wh0A12 PHE 96 HD2 -0.06 0.01 -0.12 -0.04 7.28 7.06 1wh0A12 PHE 96 HE2 0.14 0.08 0.04 -0.04 7.38 7.61 1wh0A12 PHE 96 HZ 0.11 0.06 0.11 -0.04 7.32 7.57 1wh0A12 CYS 97 H -0.03 0.78 0.30 -0.55 8.50 9.00 1wh0A12 CYS 97 HA -0.26 0.09 0.78 -0.75 4.58 4.43 1wh0A12 CYS 97 HB2 -0.08 -0.05 -0.03 -0.04 2.97 2.76 1wh0A12 CYS 97 HB3 -0.05 0.09 0.01 -0.04 2.97 2.97 1wh0A12 PHE 98 H 0.20 0.14 0.15 -0.55 8.34 8.27 1wh0A12 PHE 98 HA -0.01 -0.02 0.61 -0.75 4.62 4.45 1wh0A12 PHE 98 HB2 -0.02 -0.00 0.05 -0.04 3.15 3.14 1wh0A12 PHE 98 HB3 -0.05 0.09 0.07 -0.04 3.06 3.13 1wh0A12 PHE 98 HD2 -0.04 0.00 -0.02 -0.04 7.28 7.18 1wh0A12 PHE 98 HE2 0.15 0.07 -0.09 -0.04 7.38 7.47 1wh0A12 PHE 98 HZ 0.20 0.08 -0.24 -0.04 7.32 7.31 1wh0A12 THR 99 H 0.09 0.52 0.41 -0.55 8.28 8.75 1wh0A12 THR 99 HA 0.02 0.19 0.89 -0.75 4.39 4.73 1wh0A12 THR 99 HB -0.04 -0.07 0.12 -0.04 4.32 4.29 1wh0A12 THR 99 HG23 -0.07 -0.01 -0.43 -0.04 1.22 0.67 1wh0A12 ALA 100 H -0.02 0.12 0.14 -0.55 8.40 8.10 1wh0A12 ALA 100 HA -0.01 0.08 0.41 -0.75 4.34 4.06 1wh0A12 ALA 100 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 1wh0A12 SER 101 H -0.04 0.06 0.02 -0.55 8.46 7.96 1wh0A12 SER 101 HA -0.03 0.20 0.94 -0.75 4.49 4.85 1wh0A12 SER 101 HB2 -0.07 -0.01 0.12 -0.04 3.95 3.96 1wh0A12 SER 101 HB3 -0.04 -0.01 0.02 -0.04 3.93 3.86 1wh0A12 ARG 102 H -0.03 0.05 -0.28 -0.55 8.46 7.65 1wh0A12 ARG 102 HA 0.00 0.39 0.84 -0.75 4.34 4.82 1wh0A12 ARG 102 HB2 0.09 0.01 -0.06 -0.04 1.90 1.90 1wh0A12 ARG 102 HB3 -0.03 -0.01 -0.30 -0.04 1.80 1.41 1wh0A12 ARG 102 HG2 -0.08 -0.15 -0.13 -0.04 1.67 1.26 1wh0A12 ARG 102 HG3 -0.12 0.02 -0.45 -0.04 1.67 1.07 1wh0A12 ARG 102 HD2 -0.27 0.03 -0.10 -0.04 3.22 2.84 1wh0A12 ARG 102 HD3 0.02 0.01 -0.13 -0.04 3.22 3.07 1wh0A12 ILE 103 H 0.03 0.30 0.30 -0.55 8.25 8.32 1wh0A12 ILE 103 HA -0.03 0.07 1.06 -0.75 4.18 4.52 1wh0A12 ILE 103 HB -0.00 -0.06 -0.01 -0.04 1.89 1.78 1wh0A12 ILE 103 HG12 0.02 -0.00 -0.20 -0.04 1.49 1.26 1wh0A12 ILE 103 HG13 -0.10 0.01 -0.26 -0.04 1.21 0.82 1wh0A12 ILE 103 HG23 -0.27 0.03 -0.21 -0.04 0.93 0.43 1wh0A12 ILE 103 HD13 -0.46 0.01 -0.20 -0.04 0.88 0.20 1wh0A12 ASP 104 H -0.06 0.64 0.31 -0.55 8.40 8.74 1wh0A12 ASP 104 HA 0.04 0.44 1.12 -0.75 4.63 5.48 1wh0A12 ASP 104 HB2 -0.03 0.16 0.14 -0.04 2.71 2.94 1wh0A12 ASP 104 HB3 0.01 -0.05 -0.03 -0.04 2.70 2.59 1wh0A12 ILE 105 H 0.09 0.18 0.30 -0.55 8.25 8.28 1wh0A12 ILE 105 HA 0.14 0.31 1.09 -0.75 4.18 4.96 1wh0A12 ILE 105 HB 0.06 -0.07 0.08 -0.04 1.89 1.91 1wh0A12 ILE 105 HG12 0.21 0.02 -0.11 -0.04 1.49 1.57 1wh0A12 ILE 105 HG13 0.11 -0.07 -0.79 -0.04 1.21 0.42 1wh0A12 ILE 105 HG23 0.12 0.03 -0.22 -0.04 0.93 0.83 1wh0A12 ILE 105 HD13 0.26 -0.01 -0.22 -0.04 0.88 0.87 1wh0A12 CYS 106 H 0.00 0.62 0.25 -0.55 8.50 8.83 1wh0A12 CYS 106 HA -0.11 0.16 0.73 -0.75 4.58 4.60 1wh0A12 CYS 106 HB2 -0.06 -0.02 0.02 -0.04 2.97 2.87 1wh0A12 CYS 106 HB3 -0.13 0.01 0.13 -0.04 2.97 2.94 1wh0A12 LEU 107 H -0.17 0.75 0.29 -0.55 8.37 8.69 1wh0A12 LEU 107 HA -0.23 0.08 0.87 -0.75 4.35 4.32 1wh0A12 LEU 107 HB2 -0.15 0.05 0.19 -0.04 1.64 1.69 1wh0A12 LEU 107 HB3 -0.04 0.01 -0.09 -0.04 1.64 1.47 1wh0A12 LEU 107 HG -0.22 -0.03 -0.32 -0.04 1.64 1.04 1wh0A12 LEU 107 HD13 -0.36 -0.01 -0.14 -0.04 0.93 0.38 1wh0A12 LEU 107 HD23 -0.07 -0.00 -0.15 -0.04 0.89 0.62 1wh0A12 ARG 108 H -0.16 0.19 0.09 -0.55 8.46 8.03 1wh0A12 ARG 108 HA -0.11 0.22 0.76 -0.75 4.34 4.45 1wh0A12 ARG 108 HB2 -0.11 -0.00 -0.10 -0.04 1.90 1.65 1wh0A12 ARG 108 HB3 -0.09 0.03 0.17 -0.04 1.80 1.87 1wh0A12 ARG 108 HG2 -0.05 -0.05 -0.04 -0.04 1.67 1.48 1wh0A12 ARG 108 HG3 -0.04 0.16 -0.24 -0.04 1.67 1.51 1wh0A12 ARG 108 HD2 -0.05 0.04 -0.08 -0.04 3.22 3.09 1wh0A12 ARG 108 HD3 -0.08 0.02 -0.10 -0.04 3.22 3.02 1wh0A12 LYS 109 H -0.10 0.47 0.24 -0.55 8.42 8.47 1wh0A12 LYS 109 HA 0.11 0.03 0.63 -0.75 4.32 4.32 1wh0A12 LYS 109 HB2 -0.08 0.01 0.04 -0.04 1.87 1.81 1wh0A12 LYS 109 HB3 0.15 0.00 0.20 -0.04 1.79 2.10 1wh0A12 LYS 109 HG2 -0.06 -0.04 -0.07 -0.04 1.46 1.25 1wh0A12 LYS 109 HG3 -0.30 0.24 0.11 -0.04 1.46 1.47 1wh0A12 LYS 109 HD2 -0.47 0.00 0.03 -0.04 1.69 1.21 1wh0A12 LYS 109 HD3 -2.00 -0.05 -0.04 -0.04 1.68 -0.45 1wh0A12 LYS 109 HE2 -0.46 -0.01 0.02 -0.04 2.99 2.51 1wh0A12 LYS 109 HE3 -0.31 0.10 0.12 -0.04 2.99 2.85 1wh0A12 ARG 110 H 0.11 0.33 0.21 -0.55 8.46 8.56 1wh0A12 ARG 110 HA 0.02 0.13 0.56 -0.75 4.34 4.29 1wh0A12 ARG 110 HB2 0.07 0.05 0.01 -0.04 1.90 1.99 1wh0A12 ARG 110 HB3 0.04 -0.01 -0.07 -0.04 1.80 1.72 1wh0A12 ARG 110 HG2 0.03 0.00 -0.09 -0.04 1.67 1.57 1wh0A12 ARG 110 HG3 0.05 -0.07 -0.35 -0.04 1.67 1.25 1wh0A12 ARG 110 HD2 0.04 -0.01 -0.11 -0.04 3.22 3.10 1wh0A12 ARG 110 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.13 1wh0A12 GLN 111 H 0.09 0.13 0.10 -0.55 8.47 8.24 1wh0A12 GLN 111 HA 0.02 0.22 0.85 -0.75 4.36 4.69 1wh0A12 GLN 111 HB2 0.07 -0.02 0.01 -0.04 2.15 2.17 1wh0A12 GLN 111 HB3 0.04 0.01 -0.07 -0.04 2.02 1.96 1wh0A12 GLN 111 HG2 0.02 0.08 -0.04 -0.04 2.40 2.43 1wh0A12 GLN 111 HG3 0.04 -0.04 -0.27 -0.04 2.39 2.07 1wh0A12 GLN 111 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 1wh0A12 GLN 111 HE22 0.02 -0.00 -0.03 -0.04 7.69 7.64 1wh0A12 SER 112 H 0.00 0.15 0.03 -0.55 8.46 8.09 1wh0A12 SER 112 HA -0.06 0.23 0.69 -0.75 4.49 4.59 1wh0A12 SER 112 HB2 -0.04 -0.01 -0.03 -0.04 3.95 3.83 1wh0A12 SER 112 HB3 -0.02 -0.05 0.19 -0.04 3.93 4.01 1wh0A12 GLN 113 H 0.03 0.40 -0.02 -0.55 8.47 8.33 1wh0A12 GLN 113 HA 0.04 0.17 0.89 -0.75 4.36 4.71 1wh0A12 GLN 113 HB2 0.09 -0.03 0.09 -0.04 2.15 2.26 1wh0A12 GLN 113 HB3 0.07 -0.05 -0.17 -0.04 2.02 1.83 1wh0A12 GLN 113 HG2 0.22 -0.02 -0.07 -0.04 2.40 2.49 1wh0A12 GLN 113 HG3 0.30 0.24 -0.30 -0.04 2.39 2.59 1wh0A12 GLN 113 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.95 1wh0A12 GLN 113 HE22 0.08 0.01 -0.01 -0.04 7.69 7.73 1wh0A12 ARG 114 H 0.08 0.09 0.13 -0.55 8.46 8.21 1wh0A12 ARG 114 HA 0.08 0.04 0.45 -0.75 4.34 4.16 1wh0A12 ARG 114 HB2 0.09 -0.06 0.05 -0.04 1.90 1.94 1wh0A12 ARG 114 HB3 0.06 0.03 0.11 -0.04 1.80 1.96 1wh0A12 ARG 114 HG2 0.06 -0.02 0.10 -0.04 1.67 1.77 1wh0A12 ARG 114 HG3 0.10 0.05 -0.07 -0.04 1.67 1.70 1wh0A12 ARG 114 HD2 0.05 0.03 -0.05 -0.04 3.22 3.21 1wh0A12 ARG 114 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.17 1wh0A12 TRP 115 H 0.24 -0.03 0.22 -0.55 7.97 7.84 1wh0A12 TRP 115 HA 0.00 0.24 0.90 -0.75 4.62 5.01 1wh0A12 TRP 115 HB2 0.00 -0.08 0.06 -0.04 3.23 3.17 1wh0A12 TRP 115 HB3 0.01 0.16 -0.13 -0.04 3.23 3.22 1wh0A12 TRP 115 HD1 -0.00 0.18 -0.55 -0.04 7.22 6.81 1wh0A12 TRP 115 HE1 -0.00 -0.02 -0.02 -0.04 10.20 10.12 1wh0A12 TRP 115 HE3 0.01 -0.04 -0.10 -0.04 7.59 7.43 1wh0A12 TRP 115 HZ2 -0.00 0.05 -0.12 -0.04 7.44 7.32 1wh0A12 TRP 115 HZ3 0.02 -0.02 -0.07 -0.04 7.13 7.01 1wh0A12 TRP 115 HH2 0.00 -0.01 -0.16 -0.04 7.19 6.98 1wh0A12 GLY 116 H 0.19 -0.10 0.14 -0.55 8.43 8.12 1wh0A12 GLY 116 HA2 0.09 -0.03 0.32 -0.51 4.01 3.89 1wh0A12 GLY 116 HA3 0.08 0.11 0.39 -0.51 4.01 4.07 1wh0A12 GLY 117 H 0.20 -0.10 -0.31 -0.55 8.43 7.67 1wh0A12 GLY 117 HA2 0.12 -0.12 0.32 -0.51 4.01 3.81 1wh0A12 GLY 117 HA3 0.08 0.34 0.83 -0.51 4.01 4.75 1wh0A12 LEU 118 H 0.17 0.07 0.08 -0.55 8.37 8.15 1wh0A12 LEU 118 HA 0.47 0.03 0.33 -0.75 4.35 4.42 1wh0A12 LEU 118 HB2 0.21 -0.02 0.11 -0.04 1.64 1.90 1wh0A12 LEU 118 HB3 0.18 -0.07 0.13 -0.04 1.64 1.84 1wh0A12 LEU 118 HG 0.30 0.04 -0.23 -0.04 1.64 1.70 1wh0A12 LEU 118 HD13 0.28 0.00 -0.08 -0.04 0.93 1.09 1wh0A12 LEU 118 HD23 0.25 -0.01 -0.11 -0.04 0.89 0.99 1wh0A12 GLU 119 H 0.10 -0.03 -0.05 -0.55 8.60 8.07 1wh0A12 GLU 119 HA -0.03 0.18 0.62 -0.75 4.29 4.31 1wh0A12 GLU 119 HB2 0.04 -0.00 0.02 -0.04 2.09 2.11 1wh0A12 GLU 119 HB3 -0.02 0.05 0.10 -0.04 1.99 2.08 1wh0A12 GLU 119 HG2 -0.05 -0.04 -0.02 -0.04 2.34 2.19 1wh0A12 GLU 119 HG3 0.11 -0.13 0.02 -0.04 2.34 2.30 1wh0A12 ALA 120 H -0.08 0.24 0.30 -0.55 8.40 8.31 1wh0A12 ALA 120 HA -0.08 0.08 0.41 -0.75 4.34 4.01 1wh0A12 ALA 120 HB3 -0.09 -0.02 0.05 -0.04 1.41 1.31 1wh0A12 PRO 121 HA -0.01 0.08 0.39 -0.51 4.44 4.40 1wh0A12 PRO 121 HB2 -0.01 -0.07 0.09 -0.04 2.28 2.24 1wh0A12 PRO 121 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 1wh0A12 PRO 121 HG2 -0.03 -0.02 -0.02 -0.04 2.03 1.92 1wh0A12 PRO 121 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1wh0A12 PRO 121 HD2 -0.06 0.04 0.19 -0.04 3.68 3.82 1wh0A12 PRO 121 HD3 -0.03 0.26 0.20 -0.04 3.65 4.03 1wh0A12 ALA 122 H -0.01 0.19 0.14 -0.55 8.40 8.17 1wh0A12 ALA 122 HA -0.02 0.03 0.43 -0.75 4.34 4.03 1wh0A12 ALA 122 HB3 -0.01 0.05 -0.17 -0.04 1.41 1.23 1wh0A12 ALA 123 H -0.01 0.14 0.10 -0.55 8.40 8.08 1wh0A12 ALA 123 HA -0.01 0.03 0.45 -0.75 4.34 4.06 1wh0A12 ALA 123 HB3 -0.01 0.00 0.16 -0.04 1.41 1.53 1wh0A12 ARG 124 H -0.01 0.19 0.41 -0.55 8.46 8.50 1wh0A12 ARG 124 HA -0.01 0.16 0.86 -0.75 4.34 4.60 1wh0A12 ARG 124 HB2 -0.01 -0.06 0.14 -0.04 1.90 1.93 1wh0A12 ARG 124 HB3 -0.01 0.03 -0.14 -0.04 1.80 1.64 1wh0A12 ARG 124 HG2 -0.01 0.21 0.09 -0.04 1.67 1.91 1wh0A12 ARG 124 HG3 -0.01 -0.06 -0.14 -0.04 1.67 1.42 1wh0A12 ARG 124 HD2 -0.02 0.02 -0.10 -0.04 3.22 3.09 1wh0A12 ARG 124 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.14 1wh0A12 VAL 125 H -0.01 0.22 0.20 -0.55 8.24 8.10 1wh0A12 VAL 125 HA -0.01 0.18 0.94 -0.75 4.13 4.49 1wh0A12 VAL 125 HB -0.01 0.03 -0.09 -0.04 2.12 2.01 1wh0A12 VAL 125 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 1wh0A12 VAL 125 HG23 -0.01 -0.04 0.01 -0.04 0.95 0.87 1wh0A12 GLY 126 H -0.01 0.23 0.16 -0.55 8.43 8.27 1wh0A12 GLY 126 HA2 -0.01 0.03 0.42 -0.51 4.01 3.93 1wh0A12 GLY 126 HA3 -0.01 0.09 0.40 -0.51 4.01 3.98 1wh0A12 GLY 127 H -0.01 0.16 0.08 -0.55 8.43 8.11 1wh0A12 GLY 127 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 1wh0A12 GLY 127 HA3 -0.01 0.16 0.64 -0.51 4.01 4.30 1wh0A12 ALA 128 H -0.01 0.18 0.05 -0.55 8.40 8.08 1wh0A12 ALA 128 HA -0.00 0.05 0.48 -0.75 4.34 4.12 1wh0A12 ALA 128 HB3 -0.01 -0.00 -0.06 -0.04 1.41 1.30 1wh0A12 SER 129 H -0.00 0.26 0.13 -0.55 8.46 8.30 1wh0A12 SER 129 HA -0.00 0.14 0.74 -0.75 4.49 4.61 1wh0A12 SER 129 HB2 -0.00 0.03 -0.17 -0.04 3.95 3.76 1wh0A12 SER 129 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 1wh0A12 GLY 130 H -0.00 0.22 0.12 -0.55 8.43 8.21 1wh0A12 GLY 130 HA2 -0.00 0.20 0.94 -0.51 4.01 4.64 1wh0A12 GLY 130 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 1wh0A12 PRO 131 HA 0.00 0.08 0.42 -0.51 4.44 4.43 1wh0A12 PRO 131 HB2 0.00 -0.00 0.01 -0.04 2.28 2.24 1wh0A12 PRO 131 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1wh0A12 PRO 131 HG2 -0.00 0.03 0.00 -0.04 2.03 2.02 1wh0A12 PRO 131 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 1wh0A12 PRO 131 HD2 -0.00 0.11 0.24 -0.04 3.68 3.99 1wh0A12 PRO 131 HD3 -0.00 0.15 0.11 -0.04 3.65 3.87 1wh0A12 SER 132 H 0.00 0.19 0.14 -0.55 8.46 8.25 1wh0A12 SER 132 HA 0.00 0.05 0.47 -0.75 4.49 4.25 1wh0A12 SER 132 HB2 0.00 -0.02 -0.18 -0.04 3.95 3.71 1wh0A12 SER 132 HB3 0.00 0.04 -0.08 -0.04 3.93 3.84 1wh0A12 SER 133 H 0.00 0.15 0.09 -0.55 8.46 8.16 1wh0A12 SER 133 HA 0.00 -0.04 0.37 -0.75 4.49 4.07 1wh0A12 SER 133 HB2 0.00 -0.00 0.15 -0.04 3.95 4.06 1wh0A12 SER 133 HB3 0.00 0.04 0.19 -0.04 3.93 4.11 1wh0A12 GLY 134 H 0.00 0.07 0.24 -0.55 8.43 8.20 1wh0A12 GLY 134 HA2 0.00 0.22 0.67 -0.51 4.01 4.40 1wh0A12 GLY 134 HA3 0.00 0.05 0.24 -0.51 4.01 3.79