============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 4 0.900 -56.013 -34.987 -11.976 -99.200 -91.000 HIS 5 0.900 -57.835 -31.552 -2.308 -99.200 -91.000 HIS 6 0.900 -55.237 -39.996 -5.438 -99.200 -91.000 HIS 7 0.900 -50.536 -36.177 -0.226 -99.200 -91.000 HIS 8 0.900 -50.905 -30.192 -0.632 -99.200 -91.000 HIS 9 0.900 -50.388 -28.133 -8.916 -99.200 -91.000 HIS 19 0.900 -32.878 -15.123 -13.250 -99.200 -91.000 PHE 30 1.000 -16.554 -25.250 -21.338 -99.200 -91.000 HIS 33 0.900 -8.072 -30.610 -14.742 -99.200 -91.000 TYR 35 0.840 -5.606 -21.636 -11.902 -99.200 -91.000 TYR 51 0.840 15.752 -1.846 -18.282 -99.200 -91.000 TYR 75 0.840 -9.536 -19.262 -15.261 -99.200 -91.000 TYR 79 0.840 -6.795 -11.229 -12.603 -99.200 -91.000 TYR 80 0.840 -2.894 -12.030 -16.715 -99.200 -91.000 PHE 83 1.000 -7.494 -4.857 -12.563 -99.200 -91.000 TYR 107 0.840 -1.147 -24.181 -8.730 -99.200 -91.000 PHE 119 1.000 12.805 -10.290 -13.553 -99.200 -91.000 PHE 121 1.000 10.979 -15.614 -11.536 -99.200 -91.000 HIS 123 0.900 12.111 -26.882 -10.500 -99.200 -91.000 TYR 129 0.840 5.435 -20.435 -16.915 -99.200 -91.000 TYR 130 0.840 -0.186 -13.316 -19.684 -99.200 -91.000 TRP 137 1.040 9.204 6.283 -11.041 -99.200 -91.000 TRP6 137 1.020 8.758 4.428 -12.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpnA16 GLY 1 HA2 -0.02 -0.12 0.24 -0.51 4.01 3.60 1xpnA16 GLY 1 HA3 -0.01 0.02 0.16 -0.51 4.01 3.67 1xpnA16 SER 2 H -0.04 0.08 0.11 -0.55 8.46 8.06 1xpnA16 SER 2 HA -0.05 0.12 0.46 -0.75 4.49 4.26 1xpnA16 SER 2 HB2 -0.05 -0.03 0.05 -0.04 3.95 3.88 1xpnA16 SER 2 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 1xpnA16 SER 3 H -0.06 0.04 -0.12 -0.55 8.46 7.78 1xpnA16 SER 3 HA -0.16 0.24 0.83 -0.75 4.49 4.65 1xpnA16 SER 3 HB2 -0.01 -0.03 -0.12 -0.04 3.95 3.76 1xpnA16 SER 3 HB3 -0.01 -0.00 0.02 -0.04 3.93 3.89 1xpnA16 HIS 4 H -0.01 0.18 0.06 -0.55 8.41 8.10 1xpnA16 HIS 4 HA 0.07 0.19 0.75 -0.75 4.63 4.89 1xpnA16 HIS 4 HB2 0.08 0.01 0.22 -0.04 3.26 3.53 1xpnA16 HIS 4 HB3 0.07 -0.06 0.08 -0.04 3.20 3.25 1xpnA16 HIS 4 HD2 0.01 0.04 -0.05 -0.04 6.97 6.92 1xpnA16 HIS 4 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 1xpnA16 HIS 5 H 0.21 0.36 0.02 -0.55 8.41 8.46 1xpnA16 HIS 5 HA 0.06 0.13 0.61 -0.75 4.63 4.67 1xpnA16 HIS 5 HB2 0.01 -0.01 -0.06 -0.04 3.26 3.17 1xpnA16 HIS 5 HB3 0.04 0.05 0.09 -0.04 3.20 3.33 1xpnA16 HIS 5 HD2 -0.07 -0.03 -0.09 -0.04 6.97 6.73 1xpnA16 HIS 5 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.65 1xpnA16 HIS 6 H 0.22 0.17 -0.72 -0.55 8.41 7.54 1xpnA16 HIS 6 HA 0.06 0.12 0.32 -0.75 4.63 4.37 1xpnA16 HIS 6 HB2 0.06 -0.02 0.02 -0.04 3.26 3.28 1xpnA16 HIS 6 HB3 0.05 -0.03 0.01 -0.04 3.20 3.19 1xpnA16 HIS 6 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.87 1xpnA16 HIS 6 HE1 0.02 0.00 0.02 -0.04 7.75 7.74 1xpnA16 HIS 7 H 0.08 -0.03 -0.16 -0.55 8.41 7.76 1xpnA16 HIS 7 HA -0.12 0.19 0.47 -0.75 4.63 4.42 1xpnA16 HIS 7 HB2 -0.14 0.10 -0.05 -0.04 3.26 3.14 1xpnA16 HIS 7 HB3 -0.02 -0.08 0.06 -0.04 3.20 3.12 1xpnA16 HIS 7 HD2 0.02 -0.04 -0.13 -0.04 6.97 6.77 1xpnA16 HIS 7 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.67 1xpnA16 HIS 8 H 0.13 0.17 0.19 -0.55 8.41 8.36 1xpnA16 HIS 8 HA -0.13 0.12 0.47 -0.75 4.63 4.33 1xpnA16 HIS 8 HB2 -0.26 0.02 -0.51 -0.04 3.26 2.47 1xpnA16 HIS 8 HB3 0.01 -0.03 -0.22 -0.04 3.20 2.92 1xpnA16 HIS 8 HD2 0.03 0.04 -0.09 -0.04 6.97 6.91 1xpnA16 HIS 8 HE1 -0.07 -0.01 0.01 -0.04 7.75 7.64 1xpnA16 HIS 9 H 0.10 0.20 0.04 -0.55 8.41 8.20 1xpnA16 HIS 9 HA 0.08 0.11 0.80 -0.75 4.63 4.87 1xpnA16 HIS 9 HB2 0.04 -0.02 0.11 -0.04 3.26 3.34 1xpnA16 HIS 9 HB3 0.07 0.03 0.17 -0.04 3.20 3.42 1xpnA16 HIS 9 HD2 0.05 0.03 -0.02 -0.04 6.97 6.98 1xpnA16 HIS 9 HE1 0.04 -0.05 0.07 -0.04 7.75 7.77 1xpnA16 SER 10 H 0.06 0.45 -0.18 -0.55 8.46 8.24 1xpnA16 SER 10 HA 0.02 0.09 0.29 -0.75 4.49 4.14 1xpnA16 SER 10 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1xpnA16 SER 10 HB3 0.01 0.01 -0.01 -0.04 3.93 3.91 1xpnA16 SER 11 H -0.15 0.06 -0.07 -0.55 8.46 7.76 1xpnA16 SER 11 HA -0.09 0.08 0.67 -0.75 4.49 4.40 1xpnA16 SER 11 HB2 -0.10 0.00 0.17 -0.04 3.95 3.97 1xpnA16 SER 11 HB3 -0.06 0.03 0.04 -0.04 3.93 3.90 1xpnA16 GLY 12 H -0.07 0.11 0.13 -0.55 8.43 8.05 1xpnA16 GLY 12 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1xpnA16 GLY 12 HA3 0.00 0.18 0.81 -0.51 4.01 4.49 1xpnA16 LEU 13 H 0.00 0.01 0.17 -0.55 8.37 8.02 1xpnA16 LEU 13 HA 0.04 0.15 0.73 -0.75 4.35 4.52 1xpnA16 LEU 13 HB2 0.01 -0.06 0.11 -0.04 1.64 1.66 1xpnA16 LEU 13 HB3 0.01 0.10 0.01 -0.04 1.64 1.72 1xpnA16 LEU 13 HG 0.01 0.05 0.04 -0.04 1.64 1.71 1xpnA16 LEU 13 HD13 -0.01 -0.04 0.05 -0.04 0.93 0.89 1xpnA16 LEU 13 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87 1xpnA16 VAL 14 H 0.04 0.11 0.18 -0.55 8.24 8.01 1xpnA16 VAL 14 HA 0.03 0.15 0.67 -0.75 4.13 4.22 1xpnA16 VAL 14 HB 0.02 0.11 0.06 -0.04 2.12 2.28 1xpnA16 VAL 14 HG13 0.04 0.00 0.01 -0.04 0.97 0.98 1xpnA16 VAL 14 HG23 0.02 -0.02 0.07 -0.04 0.95 0.99 1xpnA16 PRO 15 HA -0.00 0.13 0.61 -0.51 4.44 4.67 1xpnA16 PRO 15 HB2 -0.00 -0.14 0.09 -0.04 2.28 2.19 1xpnA16 PRO 15 HB3 -0.00 0.06 0.07 -0.04 2.02 2.12 1xpnA16 PRO 15 HG2 0.02 0.02 -0.07 -0.04 2.03 1.96 1xpnA16 PRO 15 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 1xpnA16 PRO 15 HD2 0.02 0.09 0.17 -0.04 3.68 3.92 1xpnA16 PRO 15 HD3 0.02 0.24 0.25 -0.04 3.65 4.13 1xpnA16 ARG 16 H -0.02 0.09 0.13 -0.55 8.46 8.12 1xpnA16 ARG 16 HA 0.01 0.19 0.70 -0.75 4.34 4.48 1xpnA16 ARG 16 HB2 -0.02 -0.00 0.01 -0.04 1.90 1.84 1xpnA16 ARG 16 HB3 0.01 0.06 0.02 -0.04 1.80 1.85 1xpnA16 ARG 16 HG2 -0.00 0.04 -0.02 -0.04 1.67 1.65 1xpnA16 ARG 16 HG3 -0.02 -0.06 0.03 -0.04 1.67 1.58 1xpnA16 ARG 16 HD2 -0.04 0.01 -0.00 -0.04 3.22 3.15 1xpnA16 ARG 16 HD3 -0.01 0.02 0.00 -0.04 3.22 3.20 1xpnA16 GLY 17 H 0.01 -0.01 -0.03 -0.55 8.43 7.85 1xpnA16 GLY 17 HA2 0.08 0.00 0.32 -0.51 4.01 3.90 1xpnA16 GLY 17 HA3 0.05 0.12 0.44 -0.51 4.01 4.12 1xpnA16 SER 18 H 0.06 0.47 0.18 -0.55 8.46 8.63 1xpnA16 SER 18 HA 0.06 -0.01 0.35 -0.75 4.49 4.14 1xpnA16 SER 18 HB2 0.03 0.00 0.14 -0.04 3.95 4.08 1xpnA16 SER 18 HB3 0.04 0.02 0.15 -0.04 3.93 4.10 1xpnA16 HIS 19 H 0.00 0.27 0.30 -0.55 8.41 8.43 1xpnA16 HIS 19 HA 0.00 0.03 0.37 -0.75 4.63 4.28 1xpnA16 HIS 19 HB2 0.00 -0.02 0.12 -0.04 3.26 3.32 1xpnA16 HIS 19 HB3 0.00 0.11 -0.22 -0.04 3.20 3.05 1xpnA16 HIS 19 HD2 0.00 0.06 -0.12 -0.04 6.97 6.86 1xpnA16 HIS 19 HE1 0.00 -0.04 0.00 -0.04 7.75 7.67 1xpnA16 MET 20 H 0.04 0.16 0.12 -0.55 8.47 8.24 1xpnA16 MET 20 HA -0.16 0.22 0.91 -0.75 4.52 4.74 1xpnA16 MET 20 HB2 -0.04 -0.02 0.10 -0.04 2.15 2.15 1xpnA16 MET 20 HB3 -0.04 -0.00 -0.09 -0.04 2.03 1.86 1xpnA16 MET 20 HG2 0.01 -0.06 -0.09 -0.04 2.63 2.45 1xpnA16 MET 20 HG3 0.00 0.05 -0.62 -0.04 2.56 1.95 1xpnA16 MET 20 HE3 0.00 0.01 -0.08 -0.04 2.10 1.99 1xpnA16 ALA 21 H -0.04 0.15 0.09 -0.55 8.40 8.06 1xpnA16 ALA 21 HA 0.02 0.06 0.67 -0.75 4.34 4.33 1xpnA16 ALA 21 HB3 -0.00 0.05 0.10 -0.04 1.41 1.51 1xpnA16 SER 22 H 0.04 0.23 0.22 -0.55 8.46 8.40 1xpnA16 SER 22 HA 0.02 0.07 0.32 -0.75 4.49 4.15 1xpnA16 SER 22 HB2 0.03 0.00 0.05 -0.04 3.95 3.99 1xpnA16 SER 22 HB3 0.02 0.00 0.12 -0.04 3.93 4.04 1xpnA16 ASN 23 H 0.02 -0.01 -0.51 -0.55 8.53 7.48 1xpnA16 ASN 23 HA 0.01 0.22 0.95 -0.75 4.76 5.19 1xpnA16 ASN 23 HB2 0.02 -0.02 -0.03 -0.04 2.88 2.81 1xpnA16 ASN 23 HB3 0.02 -0.02 0.15 -0.04 2.79 2.90 1xpnA16 ASN 23 HD21 0.02 -0.10 0.03 -0.04 7.03 6.95 1xpnA16 ASN 23 HD22 0.03 0.12 -0.09 -0.04 7.74 7.75 1xpnA16 PRO 24 HA -0.00 0.09 0.51 -0.51 4.44 4.53 1xpnA16 PRO 24 HB2 -0.01 -0.00 0.03 -0.04 2.28 2.25 1xpnA16 PRO 24 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1xpnA16 PRO 24 HG2 -0.00 0.01 -0.03 -0.04 2.03 1.96 1xpnA16 PRO 24 HG3 -0.00 0.04 0.02 -0.04 2.03 2.04 1xpnA16 PRO 24 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1xpnA16 PRO 24 HD3 0.01 0.25 -0.12 -0.04 3.65 3.75 1xpnA16 ASN 25 H 0.01 0.02 -0.36 -0.55 8.53 7.65 1xpnA16 ASN 25 HA -0.01 0.13 0.67 -0.75 4.76 4.79 1xpnA16 ASN 25 HB2 0.00 0.02 -0.02 -0.04 2.88 2.84 1xpnA16 ASN 25 HB3 0.02 0.05 -0.09 -0.04 2.79 2.73 1xpnA16 ASN 25 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.89 1xpnA16 ASN 25 HD22 -0.02 0.06 -0.04 -0.04 7.74 7.70 1xpnA16 ASP 26 H 0.00 0.04 0.01 -0.55 8.40 7.91 1xpnA16 ASP 26 HA 0.01 0.25 0.73 -0.75 4.63 4.88 1xpnA16 ASP 26 HB2 0.01 -0.18 0.20 -0.04 2.71 2.69 1xpnA16 ASP 26 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 1xpnA16 LEU 27 H 0.01 -0.03 0.06 -0.55 8.37 7.86 1xpnA16 LEU 27 HA -0.05 -0.17 0.41 -0.75 4.35 3.78 1xpnA16 LEU 27 HB2 0.04 0.37 0.21 -0.04 1.64 2.22 1xpnA16 LEU 27 HB3 0.02 0.07 0.03 -0.04 1.64 1.71 1xpnA16 LEU 27 HG 0.03 -0.07 -0.28 -0.04 1.64 1.27 1xpnA16 LEU 27 HD13 0.08 0.03 -0.10 -0.04 0.93 0.90 1xpnA16 LEU 27 HD23 -0.08 -0.04 -0.02 -0.04 0.89 0.72 1xpnA16 PRO 28 HA 0.11 0.06 0.41 -0.51 4.44 4.51 1xpnA16 PRO 28 HB2 0.33 -0.00 -0.06 -0.04 2.28 2.50 1xpnA16 PRO 28 HB3 0.18 0.04 0.13 -0.04 2.02 2.32 1xpnA16 PRO 28 HG2 0.04 0.10 0.21 -0.04 2.03 2.34 1xpnA16 PRO 28 HG3 0.05 0.09 0.13 -0.04 2.03 2.26 1xpnA16 PRO 28 HD2 -0.32 0.04 0.22 -0.04 3.68 3.57 1xpnA16 PRO 28 HD3 -0.07 -0.07 0.24 -0.04 3.65 3.72 1xpnA16 ASP 29 H 0.08 0.04 0.19 -0.55 8.40 8.16 1xpnA16 ASP 29 HA 0.03 0.26 0.72 -0.75 4.63 4.89 1xpnA16 ASP 29 HB2 -0.10 0.11 0.04 -0.04 2.71 2.72 1xpnA16 ASP 29 HB3 -0.37 -0.07 0.14 -0.04 2.70 2.35 1xpnA16 PHE 30 H 0.11 -0.04 0.12 -0.55 8.34 7.99 1xpnA16 PHE 30 HA 0.02 0.14 0.42 -0.75 4.62 4.45 1xpnA16 PHE 30 HB2 0.04 0.01 0.15 -0.04 3.15 3.31 1xpnA16 PHE 30 HB3 0.02 0.03 0.03 -0.04 3.06 3.09 1xpnA16 PHE 30 HD2 0.02 -0.02 0.07 -0.04 7.28 7.31 1xpnA16 PHE 30 HE2 0.01 0.03 0.02 -0.04 7.38 7.40 1xpnA16 PHE 30 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1xpnA16 PRO 31 HA 0.07 0.10 0.19 -0.51 4.44 4.29 1xpnA16 PRO 31 HB2 0.22 -0.01 -0.05 -0.04 2.28 2.39 1xpnA16 PRO 31 HB3 0.08 0.02 0.00 -0.04 2.02 2.08 1xpnA16 PRO 31 HG2 0.21 0.16 -0.12 -0.04 2.03 2.24 1xpnA16 PRO 31 HG3 0.15 0.07 -0.01 -0.04 2.03 2.20 1xpnA16 PRO 31 HD2 0.29 0.13 -0.31 -0.04 3.68 3.75 1xpnA16 PRO 31 HD3 0.32 -0.02 0.14 -0.04 3.65 4.05 1xpnA16 GLU 32 H -0.03 0.52 -0.87 -0.55 8.60 7.67 1xpnA16 GLU 32 HA -0.65 0.09 0.49 -0.75 4.29 3.47 1xpnA16 GLU 32 HB2 -0.15 0.12 -0.01 -0.04 2.09 2.01 1xpnA16 GLU 32 HB3 -0.04 0.06 0.05 -0.04 1.99 2.01 1xpnA16 GLU 32 HG2 -0.02 -0.07 0.01 -0.04 2.34 2.22 1xpnA16 GLU 32 HG3 -0.15 0.01 0.04 -0.04 2.34 2.20 1xpnA16 HIS 33 H 0.06 0.27 -0.03 -0.55 8.41 8.17 1xpnA16 HIS 33 HA -0.00 0.13 0.34 -0.75 4.63 4.34 1xpnA16 HIS 33 HB2 -0.00 0.05 0.11 -0.04 3.26 3.38 1xpnA16 HIS 33 HB3 -0.01 0.02 0.02 -0.04 3.20 3.18 1xpnA16 HIS 33 HD2 0.01 0.01 0.04 -0.04 6.97 6.98 1xpnA16 HIS 33 HE1 0.00 0.04 -0.02 -0.04 7.75 7.72 1xpnA16 GLU 34 H -0.12 0.19 -0.78 -0.55 8.60 7.35 1xpnA16 GLU 34 HA -0.13 0.10 0.23 -0.75 4.29 3.74 1xpnA16 GLU 34 HB2 -0.27 0.11 -0.03 -0.04 2.09 1.87 1xpnA16 GLU 34 HB3 -0.16 0.03 0.06 -0.04 1.99 1.88 1xpnA16 GLU 34 HG2 -0.03 0.02 -0.05 -0.04 2.34 2.24 1xpnA16 GLU 34 HG3 -0.06 -0.01 -0.02 -0.04 2.34 2.21 1xpnA16 TYR 35 H -0.18 0.28 -0.52 -0.55 8.29 7.32 1xpnA16 TYR 35 HA -0.40 0.11 0.46 -0.75 4.56 3.98 1xpnA16 TYR 35 HB2 -0.21 0.08 0.03 -0.04 3.06 2.91 1xpnA16 TYR 35 HB3 -0.45 -0.00 0.01 -0.04 2.98 2.49 1xpnA16 TYR 35 HD2 -0.30 0.23 0.06 -0.04 7.15 7.10 1xpnA16 TYR 35 HE2 -0.17 0.01 -0.03 -0.04 6.85 6.62 1xpnA16 ALA 36 H -0.25 0.46 -0.39 -0.55 8.40 7.67 1xpnA16 ALA 36 HA -0.08 0.14 0.61 -0.75 4.34 4.26 1xpnA16 ALA 36 HB3 -0.34 0.02 0.11 -0.04 1.41 1.16 1xpnA16 ALA 37 H -0.18 0.32 -0.63 -0.55 8.40 7.37 1xpnA16 ALA 37 HA -0.06 0.14 0.67 -0.75 4.34 4.33 1xpnA16 ALA 37 HB3 -0.09 0.00 0.09 -0.04 1.41 1.37 1xpnA16 THR 38 H -0.05 0.06 -0.57 -0.55 8.28 7.17 1xpnA16 THR 38 HA 0.01 0.09 0.48 -0.75 4.39 4.21 1xpnA16 THR 38 HB 0.12 0.04 -0.05 -0.04 4.32 4.39 1xpnA16 THR 38 HG23 0.04 0.01 0.02 -0.04 1.22 1.25 1xpnA16 GLN 39 H 0.04 0.23 0.18 -0.55 8.47 8.37 1xpnA16 GLN 39 HA 0.05 0.15 0.90 -0.75 4.36 4.70 1xpnA16 GLN 39 HB2 0.03 0.07 0.06 -0.04 2.15 2.27 1xpnA16 GLN 39 HB3 0.04 -0.12 0.04 -0.04 2.02 1.94 1xpnA16 GLN 39 HG2 0.02 0.15 -0.30 -0.04 2.40 2.23 1xpnA16 GLN 39 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 1xpnA16 GLN 39 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 1xpnA16 GLN 39 HE22 0.02 -0.04 0.03 -0.04 7.69 7.67 1xpnA16 GLN 40 H 0.06 0.11 0.14 -0.55 8.47 8.24 1xpnA16 GLN 40 HA 0.16 0.21 0.64 -0.75 4.36 4.62 1xpnA16 GLN 40 HB2 0.07 0.03 0.07 -0.04 2.15 2.28 1xpnA16 GLN 40 HB3 0.06 -0.05 0.10 -0.04 2.02 2.08 1xpnA16 GLN 40 HG2 0.04 -0.03 -0.01 -0.04 2.40 2.36 1xpnA16 GLN 40 HG3 0.07 -0.02 -0.15 -0.04 2.39 2.25 1xpnA16 GLN 40 HE21 0.04 -0.03 0.00 -0.04 6.97 6.94 1xpnA16 GLN 40 HE22 0.06 0.03 0.01 -0.04 7.69 7.75 1xpnA16 VAL 41 H 0.07 -0.01 -0.02 -0.55 8.24 7.73 1xpnA16 VAL 41 HA 0.11 0.08 0.51 -0.75 4.13 4.07 1xpnA16 VAL 41 HB 0.05 0.01 0.13 -0.04 2.12 2.26 1xpnA16 VAL 41 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.86 1xpnA16 VAL 41 HG23 0.04 -0.00 0.01 -0.04 0.95 0.96 1xpnA16 GLY 42 H 0.19 0.21 -0.01 -0.55 8.43 8.27 1xpnA16 GLY 42 HA2 0.06 -0.10 0.35 -0.51 4.01 3.81 1xpnA16 GLY 42 HA3 0.03 0.12 -0.12 -0.51 4.01 3.53 1xpnA16 GLY 43 H 0.06 0.11 0.12 -0.55 8.43 8.17 1xpnA16 GLY 43 HA2 0.11 0.17 0.64 -0.51 4.01 4.42 1xpnA16 GLY 43 HA3 0.06 -0.03 0.35 -0.51 4.01 3.88 1xpnA16 GLY 44 H 0.03 0.21 -0.13 -0.55 8.43 7.99 1xpnA16 GLY 44 HA2 0.03 0.09 0.48 -0.51 4.01 4.10 1xpnA16 GLY 44 HA3 0.01 0.08 0.24 -0.51 4.01 3.83 1xpnA16 VAL 45 H 0.03 0.34 0.07 -0.55 8.24 8.14 1xpnA16 VAL 45 HA 0.07 0.34 1.09 -0.75 4.13 4.88 1xpnA16 VAL 45 HB 0.03 -0.10 0.07 -0.04 2.12 2.08 1xpnA16 VAL 45 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 1xpnA16 VAL 45 HG23 0.05 0.05 0.09 -0.04 0.95 1.10 1xpnA16 ILE 46 H 0.14 0.77 0.28 -0.55 8.25 8.89 1xpnA16 ILE 46 HA 0.09 0.18 1.04 -0.75 4.18 4.73 1xpnA16 ILE 46 HB 0.43 -0.03 0.09 -0.04 1.89 2.34 1xpnA16 ILE 46 HG12 0.06 0.02 -0.15 -0.04 1.49 1.37 1xpnA16 ILE 46 HG13 0.02 0.02 -0.32 -0.04 1.21 0.89 1xpnA16 ILE 46 HG23 0.28 0.00 -0.19 -0.04 0.93 0.99 1xpnA16 ILE 46 HD13 -0.11 0.00 -0.18 -0.04 0.88 0.55 1xpnA16 ASN 47 H 0.03 0.75 0.18 -0.55 8.53 8.95 1xpnA16 ASN 47 HA -0.09 0.20 1.05 -0.75 4.76 5.16 1xpnA16 ASN 47 HB2 -0.02 -0.03 -0.21 -0.04 2.88 2.58 1xpnA16 ASN 47 HB3 -0.03 -0.03 0.01 -0.04 2.79 2.69 1xpnA16 ASN 47 HD21 -0.04 -0.01 -0.05 -0.04 7.03 6.89 1xpnA16 ASN 47 HD22 -0.06 -0.03 -0.08 -0.04 7.74 7.52 1xpnA16 GLY 48 H -0.52 0.75 0.36 -0.55 8.43 8.47 1xpnA16 GLY 48 HA2 -0.21 0.02 0.89 -0.51 4.01 4.20 1xpnA16 GLY 48 HA3 -0.40 0.25 0.41 -0.51 4.01 3.76 1xpnA16 ASP 49 H -0.12 0.28 0.29 -0.55 8.40 8.30 1xpnA16 ASP 49 HA -0.12 0.14 1.10 -0.75 4.63 5.00 1xpnA16 ASP 49 HB2 0.07 -0.10 0.09 -0.04 2.71 2.73 1xpnA16 ASP 49 HB3 0.13 0.13 -0.05 -0.04 2.70 2.87 1xpnA16 LEU 50 H 0.20 0.83 0.40 -0.55 8.37 9.24 1xpnA16 LEU 50 HA 0.27 0.16 1.02 -0.75 4.35 5.05 1xpnA16 LEU 50 HB2 0.39 -0.08 -0.01 -0.04 1.64 1.89 1xpnA16 LEU 50 HB3 0.25 0.03 0.13 -0.04 1.64 2.00 1xpnA16 LEU 50 HG 0.13 0.19 -0.19 -0.04 1.64 1.74 1xpnA16 LEU 50 HD13 0.09 0.00 -0.01 -0.04 0.93 0.96 1xpnA16 LEU 50 HD23 0.10 -0.03 -0.09 -0.04 0.89 0.83 1xpnA16 TYR 51 H -0.03 0.54 0.22 -0.55 8.29 8.47 1xpnA16 TYR 51 HA -0.01 0.36 0.62 -0.75 4.56 4.78 1xpnA16 TYR 51 HB2 -0.05 -0.10 -0.18 -0.04 3.06 2.69 1xpnA16 TYR 51 HB3 -0.01 0.11 -0.21 -0.04 2.98 2.83 1xpnA16 TYR 51 HD2 0.00 -0.02 -0.39 -0.04 7.15 6.70 1xpnA16 TYR 51 HE2 0.01 -0.05 -0.12 -0.04 6.85 6.65 1xpnA16 LEU 52 H -0.03 0.66 0.28 -0.55 8.37 8.74 1xpnA16 LEU 52 HA 0.00 0.16 0.96 -0.75 4.35 4.72 1xpnA16 LEU 52 HB2 0.17 -0.00 -0.00 -0.04 1.64 1.77 1xpnA16 LEU 52 HB3 0.34 -0.04 0.08 -0.04 1.64 1.98 1xpnA16 LEU 52 HG 0.13 0.04 -0.23 -0.04 1.64 1.53 1xpnA16 LEU 52 HD13 0.32 -0.00 -0.03 -0.04 0.93 1.18 1xpnA16 LEU 52 HD23 0.05 0.05 0.03 -0.04 0.89 0.98 1xpnA16 THR 53 H 0.11 0.14 0.14 -0.55 8.28 8.12 1xpnA16 THR 53 HA -0.01 0.30 0.80 -0.75 4.39 4.74 1xpnA16 THR 53 HB 0.08 0.08 -0.05 -0.04 4.32 4.39 1xpnA16 THR 53 HG23 0.07 0.01 -0.14 -0.04 1.22 1.11 1xpnA16 SER 54 H -0.09 0.74 0.32 -0.55 8.46 8.89 1xpnA16 SER 54 HA 0.65 0.14 0.68 -0.75 4.49 5.21 1xpnA16 SER 54 HB2 -0.01 -0.18 0.09 -0.04 3.95 3.81 1xpnA16 SER 54 HB3 0.29 -0.05 0.12 -0.04 3.93 4.24 1xpnA16 ALA 55 H 0.30 0.17 0.16 -0.55 8.40 8.48 1xpnA16 ALA 55 HA 0.11 0.16 0.37 -0.75 4.34 4.23 1xpnA16 ALA 55 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 1xpnA16 SER 56 H 0.11 -0.00 -0.30 -0.55 8.46 7.72 1xpnA16 SER 56 HA 0.04 0.16 0.47 -0.75 4.49 4.41 1xpnA16 SER 56 HB2 0.04 -0.05 -0.06 -0.04 3.95 3.83 1xpnA16 SER 56 HB3 0.03 0.07 0.09 -0.04 3.93 4.07 1xpnA16 GLY 57 H 0.06 0.41 -0.71 -0.55 8.43 7.65 1xpnA16 GLY 57 HA2 0.04 0.08 0.22 -0.51 4.01 3.83 1xpnA16 GLY 57 HA3 0.02 0.12 0.54 -0.51 4.01 4.18 1xpnA16 ALA 58 H -0.00 -0.05 -0.07 -0.55 8.40 7.73 1xpnA16 ALA 58 HA -0.04 0.23 0.74 -0.75 4.34 4.51 1xpnA16 ALA 58 HB3 -0.09 0.01 -0.07 -0.04 1.41 1.22 1xpnA16 ILE 59 H -0.07 0.18 0.11 -0.55 8.25 7.92 1xpnA16 ILE 59 HA -0.03 0.22 0.70 -0.75 4.18 4.31 1xpnA16 ILE 59 HB -0.09 -0.03 0.16 -0.04 1.89 1.89 1xpnA16 ILE 59 HG12 -0.03 -0.01 -0.04 -0.04 1.49 1.37 1xpnA16 ILE 59 HG13 -0.09 0.02 -0.04 -0.04 1.21 1.06 1xpnA16 ILE 59 HG23 -0.07 0.00 -0.22 -0.04 0.93 0.61 1xpnA16 ILE 59 HD13 0.13 0.02 -0.19 -0.04 0.88 0.80 1xpnA16 GLN 60 H -0.26 0.85 0.30 -0.55 8.47 8.81 1xpnA16 GLN 60 HA -0.25 0.08 0.82 -0.75 4.36 4.25 1xpnA16 GLN 60 HB2 -1.08 -0.03 -0.04 -0.04 2.15 0.96 1xpnA16 GLN 60 HB3 -0.97 0.00 0.01 -0.04 2.02 1.02 1xpnA16 GLN 60 HG2 -0.99 -0.03 -0.15 -0.04 2.40 1.19 1xpnA16 GLN 60 HG3 -0.30 -0.01 -0.14 -0.04 2.39 1.89 1xpnA16 GLN 60 HE21 -0.12 0.01 -0.05 -0.04 6.97 6.77 1xpnA16 GLN 60 HE22 -0.11 -0.01 -0.04 -0.04 7.69 7.50 1xpnA16 LYS 61 H -0.08 0.12 0.11 -0.55 8.42 8.01 1xpnA16 LYS 61 HA 0.08 0.34 0.73 -0.75 4.32 4.71 1xpnA16 LYS 61 HB2 -0.01 -0.15 0.13 -0.04 1.87 1.79 1xpnA16 LYS 61 HB3 0.03 0.07 -0.01 -0.04 1.79 1.84 1xpnA16 LYS 61 HG2 -0.04 -0.10 -0.03 -0.04 1.46 1.26 1xpnA16 LYS 61 HG3 -0.02 0.03 -0.07 -0.04 1.46 1.35 1xpnA16 LYS 61 HD2 0.05 0.13 0.20 -0.04 1.69 2.02 1xpnA16 LYS 61 HD3 0.11 0.16 0.10 -0.04 1.68 2.02 1xpnA16 LYS 61 HE2 -0.09 -0.08 -0.11 -0.04 2.99 2.67 1xpnA16 LYS 61 HE3 -0.14 -0.10 -0.07 -0.04 2.99 2.64 1xpnA16 GLY 62 H 0.00 -0.02 -0.02 -0.55 8.43 7.85 1xpnA16 GLY 62 HA2 0.06 -0.07 0.34 -0.51 4.01 3.83 1xpnA16 GLY 62 HA3 0.08 0.24 0.78 -0.51 4.01 4.60 1xpnA16 THR 63 H 0.05 0.15 0.14 -0.55 8.28 8.07 1xpnA16 THR 63 HA 0.04 0.35 0.85 -0.75 4.39 4.88 1xpnA16 THR 63 HB 0.02 0.01 -0.03 -0.04 4.32 4.28 1xpnA16 THR 63 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.09 1xpnA16 ASN 64 H 0.03 0.76 0.22 -0.55 8.53 8.99 1xpnA16 ASN 64 HA 0.03 0.04 0.26 -0.75 4.76 4.33 1xpnA16 ASN 64 HB2 0.02 -0.08 -0.19 -0.04 2.88 2.59 1xpnA16 ASN 64 HB3 0.03 0.13 0.11 -0.04 2.79 3.02 1xpnA16 ASN 64 HD21 0.02 0.02 0.17 -0.04 7.03 7.20 1xpnA16 ASN 64 HD22 0.02 -0.01 0.04 -0.04 7.74 7.74 1xpnA16 THR 65 H 0.05 0.07 -0.49 -0.55 8.28 7.36 1xpnA16 THR 65 HA 0.04 0.14 0.52 -0.75 4.39 4.34 1xpnA16 THR 65 HB 0.06 0.01 -0.11 -0.04 4.32 4.24 1xpnA16 THR 65 HG23 0.06 0.03 -0.17 -0.04 1.22 1.10 1xpnA16 LYS 66 H 0.03 0.17 0.13 -0.55 8.42 8.19 1xpnA16 LYS 66 HA 0.02 0.10 0.43 -0.75 4.32 4.13 1xpnA16 LYS 66 HB2 0.02 0.01 0.14 -0.04 1.87 1.99 1xpnA16 LYS 66 HB3 0.02 -0.00 0.10 -0.04 1.79 1.86 1xpnA16 LYS 66 HG2 0.02 0.00 -0.06 -0.04 1.46 1.38 1xpnA16 LYS 66 HG3 0.03 0.01 -0.18 -0.04 1.46 1.29 1xpnA16 LYS 66 HD2 0.02 -0.01 -0.25 -0.04 1.69 1.42 1xpnA16 LYS 66 HD3 0.02 0.03 -0.08 -0.04 1.68 1.61 1xpnA16 LYS 66 HE2 0.03 -0.01 -0.15 -0.04 2.99 2.82 1xpnA16 LYS 66 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 1xpnA16 VAL 67 H 0.01 0.76 0.30 -0.55 8.24 8.76 1xpnA16 VAL 67 HA -0.06 0.10 0.72 -0.75 4.13 4.14 1xpnA16 VAL 67 HB -0.07 0.01 0.26 -0.04 2.12 2.28 1xpnA16 VAL 67 HG13 -0.45 -0.01 -0.24 -0.04 0.97 0.23 1xpnA16 VAL 67 HG23 -0.24 0.01 -0.10 -0.04 0.95 0.58 1xpnA16 ALA 68 H 0.01 0.55 0.17 -0.55 8.40 8.58 1xpnA16 ALA 68 HA 0.06 0.16 0.63 -0.75 4.34 4.44 1xpnA16 ALA 68 HB3 0.05 -0.00 0.04 -0.04 1.41 1.45 1xpnA16 LEU 69 H 0.02 0.86 0.28 -0.55 8.37 8.98 1xpnA16 LEU 69 HA -0.08 0.18 0.95 -0.75 4.35 4.64 1xpnA16 LEU 69 HB2 -0.77 -0.03 0.02 -0.04 1.64 0.82 1xpnA16 LEU 69 HB3 -0.33 -0.01 0.28 -0.04 1.64 1.53 1xpnA16 LEU 69 HG -0.34 0.01 -0.23 -0.04 1.64 1.03 1xpnA16 LEU 69 HD13 -0.37 0.01 -0.12 -0.04 0.93 0.41 1xpnA16 LEU 69 HD23 -0.93 -0.01 -0.08 -0.04 0.89 -0.17 1xpnA16 GLU 70 H 0.12 0.87 0.37 -0.55 8.60 9.41 1xpnA16 GLU 70 HA 0.16 0.23 0.88 -0.75 4.29 4.81 1xpnA16 GLU 70 HB2 0.31 -0.08 -0.01 -0.04 2.09 2.27 1xpnA16 GLU 70 HB3 0.23 0.02 -0.02 -0.04 1.99 2.18 1xpnA16 GLU 70 HG2 0.12 0.03 -0.24 -0.04 2.34 2.21 1xpnA16 GLU 70 HG3 0.14 0.06 -0.32 -0.04 2.34 2.18 1xpnA16 PRO 71 HA -0.13 0.12 0.54 -0.51 4.44 4.46 1xpnA16 PRO 71 HB2 -0.10 -0.07 0.02 -0.04 2.28 2.08 1xpnA16 PRO 71 HB3 -0.11 0.09 0.04 -0.04 2.02 2.00 1xpnA16 PRO 71 HG2 0.05 -0.03 0.05 -0.04 2.03 2.05 1xpnA16 PRO 71 HG3 0.15 0.16 0.06 -0.04 2.03 2.36 1xpnA16 PRO 71 HD2 0.16 0.00 0.14 -0.04 3.68 3.94 1xpnA16 PRO 71 HD3 0.18 0.27 0.20 -0.04 3.65 4.26 1xpnA16 ALA 72 H -0.35 0.44 0.48 -0.55 8.40 8.42 1xpnA16 ALA 72 HA -0.05 0.06 0.64 -0.75 4.34 4.23 1xpnA16 ALA 72 HB3 -0.69 -0.02 -0.28 -0.04 1.41 0.38 1xpnA16 THR 73 H -0.01 0.29 0.17 -0.55 8.28 8.18 1xpnA16 THR 73 HA -0.11 0.16 0.67 -0.75 4.39 4.35 1xpnA16 THR 73 HB -0.15 0.19 -0.42 -0.04 4.32 3.90 1xpnA16 THR 73 HG23 -0.07 -0.10 -0.13 -0.04 1.22 0.87 1xpnA16 SER 74 H -0.02 0.15 0.15 -0.55 8.46 8.20 1xpnA16 SER 74 HA 0.02 0.14 0.50 -0.75 4.49 4.40 1xpnA16 SER 74 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 1xpnA16 SER 74 HB3 0.04 -0.01 0.14 -0.04 3.93 4.05 1xpnA16 TYR 75 H 0.09 0.01 -0.27 -0.55 8.29 7.57 1xpnA16 TYR 75 HA 0.03 0.09 0.81 -0.75 4.56 4.74 1xpnA16 TYR 75 HB2 -0.07 0.15 0.04 -0.04 3.06 3.13 1xpnA16 TYR 75 HB3 -0.16 0.06 -0.04 -0.04 2.98 2.80 1xpnA16 TYR 75 HD2 -0.02 -0.01 -0.13 -0.04 7.15 6.94 1xpnA16 TYR 75 HE2 0.13 0.27 -0.06 -0.04 6.85 7.15 1xpnA16 MET 76 H -1.17 0.17 0.10 -0.55 8.47 7.03 1xpnA16 MET 76 HA -0.26 0.01 0.30 -0.75 4.52 3.82 1xpnA16 MET 76 HB2 0.23 0.35 0.04 -0.04 2.15 2.72 1xpnA16 MET 76 HB3 0.34 -0.04 0.13 -0.04 2.03 2.42 1xpnA16 MET 76 HG2 0.21 -0.12 -0.34 -0.04 2.63 2.33 1xpnA16 MET 76 HG3 0.20 0.15 -0.11 -0.04 2.56 2.76 1xpnA16 MET 76 HE3 -0.61 0.01 -0.01 -0.04 2.10 1.44 1xpnA16 LYS 77 H -0.07 0.08 -0.59 -0.55 8.42 7.29 1xpnA16 LYS 77 HA 0.09 0.17 0.23 -0.75 4.32 4.07 1xpnA16 LYS 77 HB2 0.00 -0.19 0.16 -0.04 1.87 1.81 1xpnA16 LYS 77 HB3 0.03 0.06 0.00 -0.04 1.79 1.84 1xpnA16 LYS 77 HG2 0.03 0.10 -0.18 -0.04 1.46 1.37 1xpnA16 LYS 77 HG3 0.04 -0.00 0.06 -0.04 1.46 1.52 1xpnA16 LYS 77 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1xpnA16 LYS 77 HD3 0.06 0.02 -0.05 -0.04 1.68 1.67 1xpnA16 LYS 77 HE2 0.04 0.13 0.11 -0.04 2.99 3.22 1xpnA16 LYS 77 HE3 0.03 -0.04 0.06 -0.04 2.99 3.00 1xpnA16 ALA 78 H -0.00 0.09 0.03 -0.55 8.40 7.97 1xpnA16 ALA 78 HA 0.01 0.14 0.31 -0.75 4.34 4.05 1xpnA16 ALA 78 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1xpnA16 TYR 79 H 0.10 -0.02 -0.67 -0.55 8.29 7.15 1xpnA16 TYR 79 HA -0.01 0.09 0.36 -0.75 4.56 4.24 1xpnA16 TYR 79 HB2 -0.11 -0.08 0.04 -0.04 3.06 2.87 1xpnA16 TYR 79 HB3 -0.15 0.19 0.12 -0.04 2.98 3.10 1xpnA16 TYR 79 HD2 -0.46 0.00 -0.10 -0.04 7.15 6.55 1xpnA16 TYR 79 HE2 -0.25 0.09 -0.10 -0.04 6.85 6.54 1xpnA16 TYR 80 H 0.26 0.58 0.02 -0.55 8.29 8.59 1xpnA16 TYR 80 HA 0.01 -0.02 0.48 -0.75 4.56 4.29 1xpnA16 TYR 80 HB2 -0.09 0.13 0.11 -0.04 3.06 3.17 1xpnA16 TYR 80 HB3 -0.18 -0.02 0.01 -0.04 2.98 2.75 1xpnA16 TYR 80 HD2 -0.14 0.16 0.04 -0.04 7.15 7.17 1xpnA16 TYR 80 HE2 -0.07 -0.01 -0.07 -0.04 6.85 6.66 1xpnA16 ALA 81 H 0.08 0.33 -0.34 -0.55 8.40 7.94 1xpnA16 ALA 81 HA 0.02 0.06 0.32 -0.75 4.34 3.98 1xpnA16 ALA 81 HB3 0.01 -0.00 0.02 -0.04 1.41 1.39 1xpnA16 LYS 82 H -0.07 0.26 -0.49 -0.55 8.42 7.57 1xpnA16 LYS 82 HA -0.21 0.07 0.57 -0.75 4.32 4.00 1xpnA16 LYS 82 HB2 -0.26 0.11 0.13 -0.04 1.87 1.81 1xpnA16 LYS 82 HB3 -0.55 -0.04 0.01 -0.04 1.79 1.17 1xpnA16 LYS 82 HG2 -0.15 -0.04 -0.01 -0.04 1.46 1.22 1xpnA16 LYS 82 HG3 -0.10 0.28 0.06 -0.04 1.46 1.66 1xpnA16 LYS 82 HD2 -0.08 -0.12 -0.03 -0.04 1.69 1.42 1xpnA16 LYS 82 HD3 -0.11 0.00 -0.03 -0.04 1.68 1.50 1xpnA16 LYS 82 HE2 -0.31 0.04 -0.03 -0.04 2.99 2.65 1xpnA16 LYS 82 HE3 -0.16 -0.01 -0.01 -0.04 2.99 2.77 1xpnA16 PHE 83 H -0.03 0.14 -0.28 -0.55 8.34 7.62 1xpnA16 PHE 83 HA -0.10 0.19 0.87 -0.75 4.62 4.83 1xpnA16 PHE 83 HB2 -0.24 -0.08 0.17 -0.04 3.15 2.95 1xpnA16 PHE 83 HB3 -0.12 0.01 -0.00 -0.04 3.06 2.90 1xpnA16 PHE 83 HD2 -0.32 0.05 -0.02 -0.04 7.28 6.95 1xpnA16 PHE 83 HE2 -0.21 0.01 -0.07 -0.04 7.38 7.07 1xpnA16 PHE 83 HZ -0.12 0.07 -0.49 -0.04 7.32 6.74 1xpnA16 GLY 84 H 0.12 0.02 0.14 -0.55 8.43 8.17 1xpnA16 GLY 84 HA2 0.11 -0.06 0.38 -0.51 4.01 3.93 1xpnA16 GLY 84 HA3 0.06 0.09 0.51 -0.51 4.01 4.16 1xpnA16 ASN 85 H 0.04 0.19 0.21 -0.55 8.53 8.42 1xpnA16 ASN 85 HA 0.04 0.56 1.03 -0.75 4.76 5.63 1xpnA16 ASN 85 HB2 0.03 -0.02 0.26 -0.04 2.88 3.10 1xpnA16 ASN 85 HB3 0.03 -0.03 0.11 -0.04 2.79 2.86 1xpnA16 ASN 85 HD21 0.03 -0.03 0.08 -0.04 7.03 7.07 1xpnA16 ASN 85 HD22 0.04 0.11 0.05 -0.04 7.74 7.90 1xpnA16 LEU 86 H 0.04 0.27 0.10 -0.55 8.37 8.23 1xpnA16 LEU 86 HA 0.01 0.16 0.87 -0.75 4.35 4.64 1xpnA16 LEU 86 HB2 0.06 0.13 -0.06 -0.04 1.64 1.73 1xpnA16 LEU 86 HB3 0.06 -0.10 0.03 -0.04 1.64 1.59 1xpnA16 LEU 86 HG 0.00 0.09 -0.17 -0.04 1.64 1.52 1xpnA16 LEU 86 HD13 0.01 0.06 0.02 -0.04 0.93 0.98 1xpnA16 LEU 86 HD23 0.04 -0.05 -0.23 -0.04 0.89 0.61 1xpnA16 ASP 87 H -0.01 0.19 0.17 -0.55 8.40 8.20 1xpnA16 ASP 87 HA -0.04 0.23 0.79 -0.75 4.63 4.85 1xpnA16 ASP 87 HB2 -0.03 0.07 0.13 -0.04 2.71 2.85 1xpnA16 ASP 87 HB3 -0.02 0.05 0.19 -0.04 2.70 2.87 1xpnA16 ALA 88 H -0.10 0.65 0.26 -0.55 8.40 8.67 1xpnA16 ALA 88 HA -0.06 0.06 0.18 -0.75 4.34 3.77 1xpnA16 ALA 88 HB3 -0.14 0.01 -0.29 -0.04 1.41 0.94 1xpnA16 ALA 89 H -0.07 0.03 -0.37 -0.55 8.40 7.43 1xpnA16 ALA 89 HA -0.06 0.11 0.36 -0.75 4.34 4.01 1xpnA16 ALA 89 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.37 1xpnA16 LYS 90 H -0.04 0.27 -0.48 -0.55 8.42 7.62 1xpnA16 LYS 90 HA -0.02 0.23 0.84 -0.75 4.32 4.61 1xpnA16 LYS 90 HB2 -0.02 -0.00 0.18 -0.04 1.87 1.98 1xpnA16 LYS 90 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.71 1xpnA16 LYS 90 HG2 -0.03 -0.15 -0.01 -0.04 1.46 1.23 1xpnA16 LYS 90 HG3 -0.02 0.13 0.05 -0.04 1.46 1.57 1xpnA16 LYS 90 HD2 -0.03 0.04 0.06 -0.04 1.69 1.72 1xpnA16 LYS 90 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.63 1xpnA16 LYS 90 HE2 -0.02 -0.10 0.11 -0.04 2.99 2.94 1xpnA16 LYS 90 HE3 -0.02 0.03 0.05 -0.04 2.99 3.01 1xpnA16 ARG 91 H -0.03 0.35 -0.41 -0.55 8.46 7.82 1xpnA16 ARG 91 HA 0.01 -0.00 0.49 -0.75 4.34 4.09 1xpnA16 ARG 91 HB2 -0.02 0.11 0.11 -0.04 1.90 2.06 1xpnA16 ARG 91 HB3 -0.01 -0.02 -0.13 -0.04 1.80 1.60 1xpnA16 ARG 91 HG2 -0.03 -0.06 0.02 -0.04 1.67 1.56 1xpnA16 ARG 91 HG3 -0.03 -0.04 -0.02 -0.04 1.67 1.54 1xpnA16 ARG 91 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 1xpnA16 ARG 91 HD3 -0.02 -0.06 -0.08 -0.04 3.22 3.02 1xpnA16 ASP 92 H 0.04 0.15 0.19 -0.55 8.40 8.23 1xpnA16 ASP 92 HA -0.00 0.17 0.71 -0.75 4.63 4.75 1xpnA16 ASP 92 HB2 -0.02 0.12 0.14 -0.04 2.71 2.92 1xpnA16 ASP 92 HB3 0.03 0.07 0.22 -0.04 2.70 2.98 1xpnA16 PRO 93 HA 0.01 0.15 0.42 -0.51 4.44 4.51 1xpnA16 PRO 93 HB2 -0.00 0.01 0.04 -0.04 2.28 2.28 1xpnA16 PRO 93 HB3 -0.00 0.04 0.02 -0.04 2.02 2.03 1xpnA16 PRO 93 HG2 -0.00 -0.00 -0.03 -0.04 2.03 1.95 1xpnA16 PRO 93 HG3 -0.01 0.05 0.04 -0.04 2.03 2.08 1xpnA16 PRO 93 HD2 -0.00 -0.00 0.21 -0.04 3.68 3.84 1xpnA16 PRO 93 HD3 -0.00 0.45 0.30 -0.04 3.65 4.35 1xpnA16 ASP 94 H 0.01 -0.02 -0.34 -0.55 8.40 7.50 1xpnA16 ASP 94 HA 0.01 0.21 0.78 -0.75 4.63 4.87 1xpnA16 ASP 94 HB2 -0.00 -0.00 -0.02 -0.04 2.71 2.64 1xpnA16 ASP 94 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 1xpnA16 VAL 95 H 0.01 -0.05 -0.10 -0.55 8.24 7.56 1xpnA16 VAL 95 HA 0.02 0.07 0.57 -0.75 4.13 4.04 1xpnA16 VAL 95 HB -0.01 0.00 0.15 -0.04 2.12 2.22 1xpnA16 VAL 95 HG13 -0.10 0.02 -0.16 -0.04 0.97 0.69 1xpnA16 VAL 95 HG23 -0.06 -0.01 0.01 -0.04 0.95 0.84 1xpnA16 GLN 96 H 0.05 0.20 0.16 -0.55 8.47 8.34 1xpnA16 GLN 96 HA 0.06 0.20 0.70 -0.75 4.36 4.56 1xpnA16 GLN 96 HB2 0.03 -0.06 0.00 -0.04 2.15 2.08 1xpnA16 GLN 96 HB3 0.02 0.04 -0.04 -0.04 2.02 1.99 1xpnA16 GLN 96 HG2 0.01 0.02 -0.15 -0.04 2.40 2.25 1xpnA16 GLN 96 HG3 0.02 0.13 -0.18 -0.04 2.39 2.32 1xpnA16 GLN 96 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 1xpnA16 GLN 96 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 1xpnA16 PRO 97 HA 0.03 0.09 0.45 -0.51 4.44 4.50 1xpnA16 PRO 97 HB2 -0.03 -0.02 0.02 -0.04 2.28 2.21 1xpnA16 PRO 97 HB3 -0.42 0.01 0.03 -0.04 2.02 1.60 1xpnA16 PRO 97 HG2 -0.28 0.01 0.04 -0.04 2.03 1.75 1xpnA16 PRO 97 HG3 -0.96 0.06 0.03 -0.04 2.03 1.12 1xpnA16 PRO 97 HD2 -0.08 0.06 0.15 -0.04 3.68 3.77 1xpnA16 PRO 97 HD3 -0.11 0.25 0.19 -0.04 3.65 3.94 1xpnA16 PRO 98 HA 0.08 0.04 0.26 -0.51 4.44 4.31 1xpnA16 PRO 98 HB2 0.12 -0.02 -0.13 -0.04 2.28 2.21 1xpnA16 PRO 98 HB3 0.08 0.06 0.04 -0.04 2.02 2.16 1xpnA16 PRO 98 HG2 0.30 -0.07 0.06 -0.04 2.03 2.28 1xpnA16 PRO 98 HG3 0.10 0.02 0.02 -0.04 2.03 2.13 1xpnA16 PRO 98 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 1xpnA16 PRO 98 HD3 0.10 0.30 0.24 -0.04 3.65 4.25 1xpnA16 VAL 99 H 0.06 0.17 0.08 -0.55 8.24 8.00 1xpnA16 VAL 99 HA 0.05 0.10 0.67 -0.75 4.13 4.20 1xpnA16 VAL 99 HB 0.03 0.00 0.18 -0.04 2.12 2.29 1xpnA16 VAL 99 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 1xpnA16 VAL 99 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 1xpnA16 LEU 100 H 0.05 0.34 0.09 -0.55 8.37 8.30 1xpnA16 LEU 100 HA 0.08 0.15 0.49 -0.75 4.35 4.32 1xpnA16 LEU 100 HB2 0.28 -0.00 0.01 -0.04 1.64 1.89 1xpnA16 LEU 100 HB3 0.14 0.01 -0.01 -0.04 1.64 1.74 1xpnA16 LEU 100 HG 0.01 0.20 0.09 -0.04 1.64 1.91 1xpnA16 LEU 100 HD13 0.15 -0.04 0.00 -0.04 0.93 1.00 1xpnA16 LEU 100 HD23 -0.09 -0.02 0.00 -0.04 0.89 0.74 1xpnA16 ASP 101 H 0.00 0.11 -0.12 -0.55 8.40 7.85 1xpnA16 ASP 101 HA -0.05 0.20 0.45 -0.75 4.63 4.47 1xpnA16 ASP 101 HB2 -0.09 0.18 -0.19 -0.04 2.71 2.56 1xpnA16 ASP 101 HB3 -0.32 -0.07 0.01 -0.04 2.70 2.28 1xpnA16 PRO 102 HA -0.04 0.13 0.42 -0.51 4.44 4.45 1xpnA16 PRO 102 HB2 -0.04 0.05 0.02 -0.04 2.28 2.28 1xpnA16 PRO 102 HB3 -0.03 0.07 0.09 -0.04 2.02 2.12 1xpnA16 PRO 102 HG2 -0.05 0.04 0.04 -0.04 2.03 2.02 1xpnA16 PRO 102 HG3 -0.03 0.10 0.05 -0.04 2.03 2.11 1xpnA16 PRO 102 HD2 -0.07 0.12 0.20 -0.04 3.68 3.89 1xpnA16 PRO 102 HD3 -0.03 0.22 0.08 -0.04 3.65 3.88 1xpnA16 ARG 103 H -0.12 0.15 -0.27 -0.55 8.46 7.67 1xpnA16 ARG 103 HA -0.09 0.13 0.33 -0.75 4.34 3.96 1xpnA16 ARG 103 HB2 -0.10 0.02 -0.01 -0.04 1.90 1.78 1xpnA16 ARG 103 HB3 -0.01 0.06 0.08 -0.04 1.80 1.89 1xpnA16 ARG 103 HG2 -0.06 0.05 0.01 -0.04 1.67 1.63 1xpnA16 ARG 103 HG3 -0.07 -0.08 0.02 -0.04 1.67 1.50 1xpnA16 ARG 103 HD2 -0.09 -0.01 0.00 -0.04 3.22 3.09 1xpnA16 ARG 103 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 1xpnA16 ARG 104 H -0.08 0.22 -0.59 -0.55 8.46 7.46 1xpnA16 ARG 104 HA 0.17 0.07 0.47 -0.75 4.34 4.29 1xpnA16 ARG 104 HB2 -0.02 0.14 0.10 -0.04 1.90 2.08 1xpnA16 ARG 104 HB3 0.03 0.03 -0.02 -0.04 1.80 1.80 1xpnA16 ARG 104 HG2 0.20 0.02 0.03 -0.04 1.67 1.88 1xpnA16 ARG 104 HG3 -0.04 -0.06 0.02 -0.04 1.67 1.54 1xpnA16 ARG 104 HD2 0.05 -0.04 0.00 -0.04 3.22 3.20 1xpnA16 ARG 104 HD3 -0.03 0.00 0.08 -0.04 3.22 3.23 1xpnA16 ALA 105 H -0.02 0.42 -0.30 -0.55 8.40 7.96 1xpnA16 ALA 105 HA 0.00 0.08 0.36 -0.75 4.34 4.03 1xpnA16 ALA 105 HB3 -0.02 0.01 0.10 -0.04 1.41 1.45 1xpnA16 THR 106 H -0.08 0.25 -0.55 -0.55 8.28 7.35 1xpnA16 THR 106 HA -0.08 0.19 0.84 -0.75 4.39 4.58 1xpnA16 THR 106 HB -0.44 0.07 0.07 -0.04 4.32 3.98 1xpnA16 THR 106 HG23 -0.20 -0.01 0.01 -0.04 1.22 0.99 1xpnA16 TYR 107 H 0.01 0.17 0.04 -0.55 8.29 7.96 1xpnA16 TYR 107 HA 0.04 0.13 0.59 -0.75 4.56 4.57 1xpnA16 TYR 107 HB2 0.09 -0.07 0.11 -0.04 3.06 3.15 1xpnA16 TYR 107 HB3 0.12 -0.01 0.09 -0.04 2.98 3.14 1xpnA16 TYR 107 HD2 0.00 -0.03 -0.12 -0.04 7.15 6.96 1xpnA16 TYR 107 HE2 -0.02 -0.08 -0.03 -0.04 6.85 6.68 1xpnA16 VAL 108 H 0.11 0.40 -0.08 -0.55 8.24 8.12 1xpnA16 VAL 108 HA 0.11 0.25 0.79 -0.75 4.13 4.53 1xpnA16 VAL 108 HB 0.06 0.03 0.08 -0.04 2.12 2.25 1xpnA16 VAL 108 HG13 0.06 -0.03 -0.34 -0.04 0.97 0.63 1xpnA16 VAL 108 HG23 0.10 -0.03 -0.02 -0.04 0.95 0.97 1xpnA16 ARG 109 H 0.03 0.55 0.31 -0.55 8.46 8.80 1xpnA16 ARG 109 HA 0.07 0.10 0.66 -0.75 4.34 4.43 1xpnA16 ARG 109 HB2 0.01 0.09 0.08 -0.04 1.90 2.03 1xpnA16 ARG 109 HB3 -0.10 -0.06 0.19 -0.04 1.80 1.79 1xpnA16 ARG 109 HG2 0.37 -0.02 -0.22 -0.04 1.67 1.76 1xpnA16 ARG 109 HG3 0.13 -0.00 0.04 -0.04 1.67 1.80 1xpnA16 ARG 109 HD2 0.03 0.06 0.01 -0.04 3.22 3.28 1xpnA16 ARG 109 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1xpnA16 GLU 110 H 0.10 0.18 0.19 -0.55 8.60 8.53 1xpnA16 GLU 110 HA 0.13 0.28 0.76 -0.75 4.29 4.70 1xpnA16 GLU 110 HB2 0.06 -0.02 0.10 -0.04 2.09 2.19 1xpnA16 GLU 110 HB3 0.05 -0.06 -0.12 -0.04 1.99 1.82 1xpnA16 GLU 110 HG2 0.05 -0.02 -0.22 -0.04 2.34 2.11 1xpnA16 GLU 110 HG3 0.05 0.18 -0.11 -0.04 2.34 2.41 1xpnA16 ALA 111 H 0.15 0.78 0.29 -0.55 8.40 9.07 1xpnA16 ALA 111 HA -0.04 0.16 0.97 -0.75 4.34 4.68 1xpnA16 ALA 111 HB3 -0.35 -0.01 0.05 -0.04 1.41 1.07 1xpnA16 THR 112 H -0.00 0.20 0.05 -0.55 8.28 7.97 1xpnA16 THR 112 HA 0.02 0.26 0.61 -0.75 4.39 4.53 1xpnA16 THR 112 HB 0.01 -0.03 0.12 -0.04 4.32 4.39 1xpnA16 THR 112 HG23 0.02 0.02 -0.18 -0.04 1.22 1.03 1xpnA16 THR 113 H 0.05 0.61 0.21 -0.55 8.28 8.60 1xpnA16 THR 113 HA 0.08 0.20 0.37 -0.75 4.39 4.28 1xpnA16 THR 113 HB 0.09 0.04 0.02 -0.04 4.32 4.43 1xpnA16 THR 113 HG23 0.18 0.05 -0.15 -0.04 1.22 1.25 1xpnA16 ASP 114 H 0.03 0.39 0.35 -0.55 8.40 8.62 1xpnA16 ASP 114 HA 0.01 0.16 0.61 -0.75 4.63 4.66 1xpnA16 ASP 114 HB2 -0.00 0.17 0.22 -0.04 2.71 3.06 1xpnA16 ASP 114 HB3 -0.00 -0.07 0.17 -0.04 2.70 2.75 1xpnA16 GLN 115 H 0.00 0.19 0.21 -0.55 8.47 8.32 1xpnA16 GLN 115 HA 0.01 0.10 0.38 -0.75 4.36 4.09 1xpnA16 GLN 115 HB2 0.00 0.03 0.18 -0.04 2.15 2.31 1xpnA16 GLN 115 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 1xpnA16 GLN 115 HG2 -0.01 0.03 -0.07 -0.04 2.40 2.31 1xpnA16 GLN 115 HG3 0.00 0.01 0.09 -0.04 2.39 2.44 1xpnA16 GLN 115 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 1xpnA16 GLN 115 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1xpnA16 ASN 116 H -0.00 0.01 -0.30 -0.55 8.53 7.69 1xpnA16 ASN 116 HA -0.02 0.15 0.52 -0.75 4.76 4.66 1xpnA16 ASN 116 HB2 -0.02 -0.05 -0.01 -0.04 2.88 2.76 1xpnA16 ASN 116 HB3 -0.03 0.06 0.06 -0.04 2.79 2.84 1xpnA16 ASN 116 HD21 -0.03 0.04 0.01 -0.04 7.03 7.01 1xpnA16 ASN 116 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.65 1xpnA16 GLY 117 H 0.02 0.42 -0.62 -0.55 8.43 7.70 1xpnA16 GLY 117 HA2 0.06 0.27 0.25 -0.51 4.01 4.09 1xpnA16 GLY 117 HA3 0.05 0.05 0.43 -0.51 4.01 4.03 1xpnA16 ARG 118 H 0.03 -0.03 -0.02 -0.55 8.46 7.88 1xpnA16 ARG 118 HA -0.06 0.21 1.14 -0.75 4.34 4.88 1xpnA16 ARG 118 HB2 -0.06 0.06 -0.22 -0.04 1.90 1.64 1xpnA16 ARG 118 HB3 -0.05 -0.15 -0.05 -0.04 1.80 1.52 1xpnA16 ARG 118 HG2 -0.14 -0.02 -0.28 -0.04 1.67 1.19 1xpnA16 ARG 118 HG3 -0.22 0.26 -0.09 -0.04 1.67 1.58 1xpnA16 ARG 118 HD2 -0.07 -0.08 -0.13 -0.04 3.22 2.91 1xpnA16 ARG 118 HD3 -0.10 -0.00 -0.16 -0.04 3.22 2.91 1xpnA16 PHE 119 H -0.52 0.85 0.39 -0.55 8.34 8.51 1xpnA16 PHE 119 HA -0.14 0.13 0.86 -0.75 4.62 4.71 1xpnA16 PHE 119 HB2 -0.28 0.03 -0.04 -0.04 3.15 2.82 1xpnA16 PHE 119 HB3 -0.05 0.02 -0.18 -0.04 3.06 2.80 1xpnA16 PHE 119 HD2 0.06 -0.01 -0.29 -0.04 7.28 7.00 1xpnA16 PHE 119 HE2 0.15 0.02 -0.34 -0.04 7.38 7.16 1xpnA16 PHE 119 HZ 0.09 0.01 -0.18 -0.04 7.32 7.20 1xpnA16 ASP 120 H -0.26 0.23 0.17 -0.55 8.40 7.99 1xpnA16 ASP 120 HA -0.12 0.31 0.97 -0.75 4.63 5.03 1xpnA16 ASP 120 HB2 -0.06 0.02 0.01 -0.04 2.71 2.64 1xpnA16 ASP 120 HB3 -0.11 -0.01 -0.12 -0.04 2.70 2.43 1xpnA16 PHE 121 H 0.11 0.86 0.31 -0.55 8.34 9.07 1xpnA16 PHE 121 HA 0.03 0.14 0.84 -0.75 4.62 4.87 1xpnA16 PHE 121 HB2 0.00 -0.11 0.11 -0.04 3.15 3.11 1xpnA16 PHE 121 HB3 -0.02 0.14 -0.05 -0.04 3.06 3.08 1xpnA16 PHE 121 HD2 0.08 0.01 -0.12 -0.04 7.28 7.21 1xpnA16 PHE 121 HE2 0.11 0.01 -0.32 -0.04 7.38 7.14 1xpnA16 PHE 121 HZ -0.07 0.03 -0.17 -0.04 7.32 7.07 1xpnA16 ASP 122 H 0.11 0.15 0.09 -0.55 8.40 8.20 1xpnA16 ASP 122 HA 0.09 0.10 0.89 -0.75 4.63 4.95 1xpnA16 ASP 122 HB2 0.07 -0.01 0.07 -0.04 2.71 2.80 1xpnA16 ASP 122 HB3 0.06 -0.06 0.03 -0.04 2.70 2.69 1xpnA16 HIS 123 H 0.11 0.12 -0.08 -0.55 8.41 8.03 1xpnA16 HIS 123 HA 0.02 0.01 0.35 -0.75 4.63 4.26 1xpnA16 HIS 123 HB2 0.02 -0.11 0.04 -0.04 3.26 3.18 1xpnA16 HIS 123 HB3 0.03 -0.02 -0.37 -0.04 3.20 2.79 1xpnA16 HIS 123 HD2 0.02 -0.03 0.03 -0.04 6.97 6.95 1xpnA16 HIS 123 HE1 0.03 -0.07 0.05 -0.04 7.75 7.71 1xpnA16 ILE 124 H -0.02 0.12 -0.23 -0.55 8.25 7.56 1xpnA16 ILE 124 HA -0.26 0.24 0.67 -0.75 4.18 4.08 1xpnA16 ILE 124 HB -0.12 -0.10 -0.12 -0.04 1.89 1.52 1xpnA16 ILE 124 HG12 -0.19 0.07 -0.21 -0.04 1.49 1.12 1xpnA16 ILE 124 HG13 -0.05 0.03 -0.76 -0.04 1.21 0.40 1xpnA16 ILE 124 HG23 -0.43 0.04 -0.17 -0.04 0.93 0.33 1xpnA16 ILE 124 HD13 -0.20 -0.06 -0.19 -0.04 0.88 0.39 1xpnA16 PRO 125 HA 0.03 -0.03 0.61 -0.51 4.44 4.53 1xpnA16 PRO 125 HB2 0.11 0.02 -0.00 -0.04 2.28 2.37 1xpnA16 PRO 125 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 1xpnA16 PRO 125 HG2 0.04 -0.04 0.09 -0.04 2.03 2.08 1xpnA16 PRO 125 HG3 -0.01 0.17 -0.12 -0.04 2.03 2.03 1xpnA16 PRO 125 HD2 -0.06 0.09 0.13 -0.04 3.68 3.80 1xpnA16 PRO 125 HD3 -0.22 0.25 0.01 -0.04 3.65 3.65 1xpnA16 ASN 126 H 0.04 0.01 0.20 -0.55 8.53 8.23 1xpnA16 ASN 126 HA 0.08 0.08 0.39 -0.75 4.76 4.55 1xpnA16 ASN 126 HB2 0.02 -0.06 0.14 -0.04 2.88 2.94 1xpnA16 ASN 126 HB3 0.02 0.11 0.04 -0.04 2.79 2.92 1xpnA16 ASN 126 HD21 0.02 0.11 -0.16 -0.04 7.03 6.96 1xpnA16 ASN 126 HD22 0.02 -0.17 -0.23 -0.04 7.74 7.32 1xpnA16 GLY 127 H 0.11 0.33 0.37 -0.55 8.43 8.69 1xpnA16 GLY 127 HA2 -0.06 -0.01 0.37 -0.51 4.01 3.80 1xpnA16 GLY 127 HA3 -0.13 0.13 0.41 -0.51 4.01 3.92 1xpnA16 THR 128 H -0.31 0.22 0.20 -0.55 8.28 7.84 1xpnA16 THR 128 HA -0.11 0.09 1.03 -0.75 4.39 4.65 1xpnA16 THR 128 HB -0.27 0.12 0.12 -0.04 4.32 4.25 1xpnA16 THR 128 HG23 -0.23 -0.00 -0.12 -0.04 1.22 0.82 1xpnA16 TYR 129 H -0.04 0.68 0.40 -0.55 8.29 8.78 1xpnA16 TYR 129 HA -0.16 -0.12 1.16 -0.75 4.56 4.68 1xpnA16 TYR 129 HB2 -0.11 0.02 0.01 -0.04 3.06 2.93 1xpnA16 TYR 129 HB3 -0.10 0.13 0.02 -0.04 2.98 2.99 1xpnA16 TYR 129 HD2 -0.08 0.01 -0.38 -0.04 7.15 6.66 1xpnA16 TYR 129 HE2 -0.06 0.05 -0.14 -0.04 6.85 6.66 1xpnA16 TYR 130 H 0.11 0.74 0.31 -0.55 8.29 8.90 1xpnA16 TYR 130 HA -0.03 0.18 0.97 -0.75 4.56 4.92 1xpnA16 TYR 130 HB2 -0.02 0.00 0.00 -0.04 3.06 3.01 1xpnA16 TYR 130 HB3 -0.00 -0.01 -0.13 -0.04 2.98 2.80 1xpnA16 TYR 130 HD2 -0.26 0.05 -0.22 -0.04 7.15 6.68 1xpnA16 TYR 130 HE2 -0.28 0.01 -0.08 -0.04 6.85 6.46 1xpnA16 ILE 131 H 0.16 0.72 0.25 -0.55 8.25 8.82 1xpnA16 ILE 131 HA 0.05 0.45 1.10 -0.75 4.18 5.03 1xpnA16 ILE 131 HB 0.03 -0.04 0.14 -0.04 1.89 1.98 1xpnA16 ILE 131 HG12 -0.07 0.06 -0.15 -0.04 1.49 1.29 1xpnA16 ILE 131 HG13 0.03 -0.02 -0.31 -0.04 1.21 0.86 1xpnA16 ILE 131 HG23 -0.13 -0.00 -0.27 -0.04 0.93 0.49 1xpnA16 ILE 131 HD13 0.07 -0.01 -0.18 -0.04 0.88 0.72 1xpnA16 SER 132 H 0.08 0.64 0.19 -0.55 8.46 8.82 1xpnA16 SER 132 HA 0.07 0.17 0.92 -0.75 4.49 4.90 1xpnA16 SER 132 HB2 0.08 0.01 0.12 -0.04 3.95 4.12 1xpnA16 SER 132 HB3 0.06 -0.00 -0.04 -0.04 3.93 3.91 1xpnA16 SER 133 H 0.03 0.57 0.20 -0.55 8.46 8.71 1xpnA16 SER 133 HA 0.01 0.24 0.91 -0.75 4.49 4.90 1xpnA16 SER 133 HB2 0.01 -0.02 -0.12 -0.04 3.95 3.78 1xpnA16 SER 133 HB3 -0.04 -0.01 -0.10 -0.04 3.93 3.74 1xpnA16 GLU 134 H 0.02 0.25 0.09 -0.55 8.60 8.41 1xpnA16 GLU 134 HA 0.02 0.38 1.10 -0.75 4.29 5.04 1xpnA16 GLU 134 HB2 -0.01 -0.01 -0.09 -0.04 2.09 1.93 1xpnA16 GLU 134 HB3 -0.02 -0.02 -0.07 -0.04 1.99 1.85 1xpnA16 GLU 134 HG2 -0.00 0.01 0.12 -0.04 2.34 2.43 1xpnA16 GLU 134 HG3 0.01 -0.02 0.18 -0.04 2.34 2.47 1xpnA16 LEU 135 H 0.07 0.46 0.22 -0.55 8.37 8.56 1xpnA16 LEU 135 HA 0.12 0.16 0.97 -0.75 4.35 4.85 1xpnA16 LEU 135 HB2 0.16 0.03 -0.11 -0.04 1.64 1.68 1xpnA16 LEU 135 HB3 0.28 -0.02 0.09 -0.04 1.64 1.95 1xpnA16 LEU 135 HG 0.64 -0.07 -0.37 -0.04 1.64 1.80 1xpnA16 LEU 135 HD13 0.18 -0.02 -0.04 -0.04 0.93 1.01 1xpnA16 LEU 135 HD23 0.18 -0.00 -0.24 -0.04 0.89 0.79 1xpnA16 THR 136 H 0.10 0.26 0.14 -0.55 8.28 8.23 1xpnA16 THR 136 HA -0.33 0.27 1.07 -0.75 4.39 4.64 1xpnA16 THR 136 HB -0.13 0.03 -0.07 -0.04 4.32 4.11 1xpnA16 THR 136 HG23 -0.12 -0.01 -0.24 -0.04 1.22 0.80 1xpnA16 TRP 137 H -0.65 0.50 0.11 -0.55 7.97 7.39 1xpnA16 TRP 137 HA 0.01 0.16 0.80 -0.75 4.62 4.84 1xpnA16 TRP 137 HB2 0.02 0.02 -0.07 -0.04 3.23 3.16 1xpnA16 TRP 137 HB3 0.02 0.06 -0.21 -0.04 3.23 3.06 1xpnA16 TRP 137 HD1 0.02 0.01 -0.26 -0.04 7.22 6.95 1xpnA16 TRP 137 HE1 0.02 -0.17 0.05 -0.04 10.20 10.06 1xpnA16 TRP 137 HE3 0.02 -0.00 -0.48 -0.04 7.59 7.09 1xpnA16 TRP 137 HZ2 0.02 0.11 -0.19 -0.04 7.44 7.35 1xpnA16 TRP 137 HZ3 0.03 0.09 -0.15 -0.04 7.13 7.05 1xpnA16 TRP 137 HH2 0.02 0.02 -0.16 -0.04 7.19 7.03 1xpnA16 SER 138 H 0.16 0.19 0.08 -0.55 8.46 8.35 1xpnA16 SER 138 HA 0.01 0.30 0.92 -0.75 4.49 4.97 1xpnA16 SER 138 HB2 0.06 -0.02 0.10 -0.04 3.95 4.05 1xpnA16 SER 138 HB3 0.03 0.05 -0.22 -0.04 3.93 3.75 1xpnA16 ALA 139 H 0.11 0.74 0.37 -0.55 8.40 9.07 1xpnA16 ALA 139 HA 0.13 0.18 0.91 -0.75 4.34 4.81 1xpnA16 ALA 139 HB3 0.27 -0.01 -0.01 -0.04 1.41 1.62 1xpnA16 GLN 140 H 0.07 0.17 0.10 -0.55 8.47 8.26 1xpnA16 GLN 140 HA 0.04 0.19 0.48 -0.75 4.36 4.32 1xpnA16 GLN 140 HB2 0.04 -0.01 0.13 -0.04 2.15 2.27 1xpnA16 GLN 140 HB3 0.03 -0.01 -0.19 -0.04 2.02 1.81 1xpnA16 GLN 140 HG2 0.03 0.02 -0.15 -0.04 2.40 2.26 1xpnA16 GLN 140 HG3 0.04 -0.01 -0.02 -0.04 2.39 2.36 1xpnA16 GLN 140 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 1xpnA16 GLN 140 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1xpnA16 SER 141 H 0.04 0.95 0.35 -0.55 8.46 9.25 1xpnA16 SER 141 HA 0.04 0.12 0.88 -0.75 4.49 4.78 1xpnA16 SER 141 HB2 0.05 -0.05 0.02 -0.04 3.95 3.94 1xpnA16 SER 141 HB3 0.03 0.06 0.24 -0.04 3.93 4.22 1xpnA16 ASP 142 H 0.03 0.27 0.08 -0.55 8.40 8.24 1xpnA16 ASP 142 HA 0.02 0.06 0.30 -0.75 4.63 4.25 1xpnA16 ASP 142 HB2 0.02 0.17 -0.14 -0.04 2.71 2.72 1xpnA16 ASP 142 HB3 0.01 0.02 0.16 -0.04 2.70 2.86 1xpnA16 GLY 143 H 0.02 0.01 -0.83 -0.55 8.43 7.09 1xpnA16 GLY 143 HA2 0.01 -0.01 0.23 -0.51 4.01 3.74 1xpnA16 GLY 143 HA3 0.01 0.25 0.84 -0.51 4.01 4.61 1xpnA16 LYS 144 H 0.02 0.50 -0.15 -0.55 8.42 8.23 1xpnA16 LYS 144 HA 0.01 0.15 0.72 -0.75 4.32 4.45 1xpnA16 LYS 144 HB2 0.01 0.07 0.12 -0.04 1.87 2.03 1xpnA16 LYS 144 HB3 0.01 0.02 -0.08 -0.04 1.79 1.69 1xpnA16 LYS 144 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 1xpnA16 LYS 144 HG3 0.01 0.01 -0.09 -0.04 1.46 1.35 1xpnA16 LYS 144 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1xpnA16 LYS 144 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 1xpnA16 LYS 144 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 1xpnA16 LYS 144 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.87 1xpnA16 THR 145 H 0.01 0.21 0.11 -0.55 8.28 8.06 1xpnA16 THR 145 HA 0.03 0.12 0.52 -0.75 4.39 4.31 1xpnA16 THR 145 HB 0.02 0.01 0.14 -0.04 4.32 4.45 1xpnA16 THR 145 HG23 0.03 -0.02 -0.31 -0.04 1.22 0.89 1xpnA16 ILE 146 H 0.03 0.64 0.39 -0.55 8.25 8.75 1xpnA16 ILE 146 HA -0.02 0.16 0.78 -0.75 4.18 4.35 1xpnA16 ILE 146 HB -0.03 0.02 -0.01 -0.04 1.89 1.83 1xpnA16 ILE 146 HG12 0.03 0.13 0.25 -0.04 1.49 1.85 1xpnA16 ILE 146 HG13 -0.00 -0.12 0.03 -0.04 1.21 1.08 1xpnA16 ILE 146 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 1xpnA16 ILE 146 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 1xpnA16 THR 147 H -0.06 0.20 0.12 -0.55 8.28 7.99 1xpnA16 THR 147 HA -0.13 0.19 0.85 -0.75 4.39 4.55 1xpnA16 THR 147 HB -0.09 0.02 0.13 -0.04 4.32 4.34 1xpnA16 THR 147 HG23 -0.11 0.01 -0.25 -0.04 1.22 0.82 1xpnA16 GLU 148 H -0.49 0.59 0.38 -0.55 8.60 8.54 1xpnA16 GLU 148 HA -0.36 0.10 0.66 -0.75 4.29 3.93 1xpnA16 GLU 148 HB2 -1.62 0.02 0.14 -0.04 2.09 0.59 1xpnA16 GLU 148 HB3 -0.59 -0.04 0.23 -0.04 1.99 1.55 1xpnA16 GLU 148 HG2 -0.11 0.04 0.04 -0.04 2.34 2.28 1xpnA16 GLU 148 HG3 -0.09 0.07 0.07 -0.04 2.34 2.36 1xpnA16 GLY 149 H -0.54 0.10 0.25 -0.55 8.43 7.70 1xpnA16 GLY 149 HA2 -0.58 0.03 0.37 -0.51 4.01 3.32 1xpnA16 GLY 149 HA3 -0.63 0.34 1.15 -0.51 4.01 4.36 1xpnA16 GLY 150 H -0.11 0.52 0.20 -0.55 8.43 8.49 1xpnA16 GLY 150 HA2 -0.06 -0.01 0.23 -0.51 4.01 3.66 1xpnA16 GLY 150 HA3 -0.06 0.35 0.89 -0.51 4.01 4.68 1xpnA16 THR 151 H -0.00 0.40 0.20 -0.55 8.28 8.32 1xpnA16 THR 151 HA 0.01 0.15 0.81 -0.75 4.39 4.60 1xpnA16 THR 151 HB 0.01 0.05 -0.03 -0.04 4.32 4.31 1xpnA16 THR 151 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.04 1xpnA16 VAL 152 H 0.04 0.75 0.35 -0.55 8.24 8.83 1xpnA16 VAL 152 HA 0.04 0.12 1.00 -0.75 4.13 4.54 1xpnA16 VAL 152 HB 0.06 -0.04 0.00 -0.04 2.12 2.10 1xpnA16 VAL 152 HG13 0.06 0.03 0.15 -0.04 0.97 1.16 1xpnA16 VAL 152 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.78 1xpnA16 THR 153 H 0.05 0.21 -0.05 -0.55 8.28 7.94 1xpnA16 THR 153 HA 0.08 0.35 1.00 -0.75 4.39 5.07 1xpnA16 THR 153 HB 0.07 -0.05 0.04 -0.04 4.32 4.33 1xpnA16 THR 153 HG23 0.11 -0.02 -0.21 -0.04 1.22 1.06 1xpnA16 LYS 154 H 0.09 0.72 0.26 -0.55 8.42 8.94 1xpnA16 LYS 154 HA 0.08 0.17 0.89 -0.75 4.32 4.71 1xpnA16 LYS 154 HB2 0.06 0.01 -0.16 -0.04 1.87 1.73 1xpnA16 LYS 154 HB3 0.07 -0.02 -0.00 -0.04 1.79 1.79 1xpnA16 LYS 154 HG2 0.06 0.08 -0.22 -0.04 1.46 1.34 1xpnA16 LYS 154 HG3 0.05 0.03 0.01 -0.04 1.46 1.51 1xpnA16 LYS 154 HD2 0.04 -0.00 -0.16 -0.04 1.69 1.53 1xpnA16 LYS 154 HD3 0.08 -0.06 -0.12 -0.04 1.68 1.54 1xpnA16 LYS 154 HE2 0.03 0.04 0.03 -0.04 2.99 3.05 1xpnA16 LYS 154 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 1xpnA16 LEU 155 H 0.08 0.17 0.15 -0.55 8.37 8.22 1xpnA16 LEU 155 HA -0.02 0.15 0.77 -0.75 4.35 4.50 1xpnA16 LEU 155 HB2 0.06 -0.00 0.08 -0.04 1.64 1.74 1xpnA16 LEU 155 HB3 0.00 -0.02 0.15 -0.04 1.64 1.73 1xpnA16 LEU 155 HG -0.11 -0.03 -0.05 -0.04 1.64 1.41 1xpnA16 LEU 155 HD13 -0.09 -0.00 -0.31 -0.04 0.93 0.49 1xpnA16 LEU 155 HD23 -0.58 0.06 -0.08 -0.04 0.89 0.25 1xpnA16 VAL 156 H -0.04 0.80 0.36 -0.55 8.24 8.81 1xpnA16 VAL 156 HA 0.02 0.11 0.91 -0.75 4.13 4.42 1xpnA16 VAL 156 HB 0.04 0.02 -0.03 -0.04 2.12 2.11 1xpnA16 VAL 156 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.76 1xpnA16 VAL 156 HG23 0.08 0.01 -0.34 -0.04 0.95 0.67 1xpnA16 THR 157 H 0.01 0.18 0.12 -0.55 8.28 8.04 1xpnA16 THR 157 HA 0.01 0.17 1.09 -0.75 4.39 4.92 1xpnA16 THR 157 HB -0.04 -0.01 -0.02 -0.04 4.32 4.20 1xpnA16 THR 157 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.20 1xpnA16 VAL 158 H 0.08 0.91 0.33 -0.55 8.24 9.01 1xpnA16 VAL 158 HA 0.04 0.14 0.94 -0.75 4.13 4.49 1xpnA16 VAL 158 HB 0.12 -0.09 0.22 -0.04 2.12 2.33 1xpnA16 VAL 158 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 1xpnA16 VAL 158 HG23 0.02 0.03 -0.21 -0.04 0.95 0.75 1xpnA16 SER 159 H 0.02 0.26 0.06 -0.55 8.46 8.26 1xpnA16 SER 159 HA 0.01 0.17 0.72 -0.75 4.49 4.65 1xpnA16 SER 159 HB2 0.01 0.02 0.00 -0.04 3.95 3.94 1xpnA16 SER 159 HB3 0.00 -0.00 0.09 -0.04 3.93 3.98 1xpnA16 GLY 160 H 0.02 0.15 -0.03 -0.55 8.43 8.02 1xpnA16 GLY 160 HA2 0.02 0.16 0.92 -0.51 4.01 4.60 1xpnA16 GLY 160 HA3 0.02 0.06 0.24 -0.51 4.01 3.81 1xpnA16 SER 161 H 0.02 0.14 0.13 -0.55 8.46 8.20 1xpnA16 SER 161 HA 0.03 0.04 0.23 -0.75 4.49 4.04 1xpnA16 SER 161 HB2 0.02 0.02 0.04 -0.04 3.95 3.99 1xpnA16 SER 161 HB3 0.03 0.03 -0.06 -0.04 3.93 3.90 1xpnA16 GLN 162 H 0.02 -0.08 -0.09 -0.55 8.47 7.77 1xpnA16 GLN 162 HA 0.02 0.12 0.48 -0.75 4.36 4.22 1xpnA16 GLN 162 HB2 0.01 -0.06 0.03 -0.04 2.15 2.09 1xpnA16 GLN 162 HB3 0.01 0.10 0.04 -0.04 2.02 2.13 1xpnA16 GLN 162 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 1xpnA16 GLN 162 HG3 0.01 -0.12 0.03 -0.04 2.39 2.28 1xpnA16 GLN 162 HE21 0.01 -0.03 0.01 -0.04 6.97 6.93 1xpnA16 GLN 162 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1xpnA16 PRO 163 HA 0.03 0.21 0.32 -0.51 4.44 4.49 1xpnA16 PRO 163 HB2 0.01 0.00 -0.08 -0.04 2.28 2.17 1xpnA16 PRO 163 HB3 0.01 0.01 0.02 -0.04 2.02 2.03 1xpnA16 PRO 163 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 1xpnA16 PRO 163 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 1xpnA16 PRO 163 HD2 0.01 0.02 0.20 -0.04 3.68 3.88 1xpnA16 PRO 163 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 1xpnA16 GLN 164 H 0.03 0.81 0.40 -0.55 8.47 9.17 1xpnA16 GLN 164 HA 0.02 0.09 0.94 -0.75 4.36 4.66 1xpnA16 GLN 164 HB2 0.04 0.05 0.24 -0.04 2.15 2.45 1xpnA16 GLN 164 HB3 0.04 -0.01 -0.03 -0.04 2.02 1.97 1xpnA16 GLN 164 HG2 0.03 -0.01 0.08 -0.04 2.40 2.46 1xpnA16 GLN 164 HG3 0.02 -0.02 0.06 -0.04 2.39 2.41 1xpnA16 GLN 164 HE21 0.02 -0.08 -0.06 -0.04 6.97 6.82 1xpnA16 GLN 164 HE22 0.02 -0.07 -0.04 -0.04 7.69 7.55 1xpnA16 LYS 165 H 0.01 0.17 0.10 -0.55 8.42 8.15 1xpnA16 LYS 165 HA -0.02 0.62 0.92 -0.75 4.32 5.08 1xpnA16 LYS 165 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 1xpnA16 LYS 165 HB3 0.00 -0.05 0.19 -0.04 1.79 1.89 1xpnA16 LYS 165 HG2 -0.01 -0.06 -0.25 -0.04 1.46 1.10 1xpnA16 LYS 165 HG3 -0.03 0.07 0.01 -0.04 1.46 1.47 1xpnA16 LYS 165 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1xpnA16 LYS 165 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1xpnA16 LYS 165 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1xpnA16 LYS 165 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.85 1xpnA16 VAL 166 H -0.03 0.44 0.16 -0.55 8.24 8.25 1xpnA16 VAL 166 HA 0.05 0.17 0.92 -0.75 4.13 4.51 1xpnA16 VAL 166 HB 0.13 -0.03 -0.04 -0.04 2.12 2.13 1xpnA16 VAL 166 HG13 0.13 0.00 -0.29 -0.04 0.97 0.77 1xpnA16 VAL 166 HG23 0.08 0.04 -0.32 -0.04 0.95 0.71 1xpnA16 LEU 167 H 0.07 0.20 0.09 -0.55 8.37 8.19 1xpnA16 LEU 167 HA 0.14 0.10 0.93 -0.75 4.35 4.76 1xpnA16 LEU 167 HB2 0.12 -0.00 0.20 -0.04 1.64 1.91 1xpnA16 LEU 167 HB3 0.37 0.06 0.00 -0.04 1.64 2.03 1xpnA16 LEU 167 HG 0.08 -0.01 0.00 -0.04 1.64 1.68 1xpnA16 LEU 167 HD13 0.15 0.00 -0.01 -0.04 0.93 1.03 1xpnA16 LEU 167 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 1xpnA16 LEU 168 H 0.18 0.78 0.26 -0.55 8.37 9.04 1xpnA16 LEU 168 HA 0.08 0.07 0.59 -0.75 4.35 4.33 1xpnA16 LEU 168 HB2 0.45 0.00 -0.02 -0.04 1.64 2.03 1xpnA16 LEU 168 HB3 0.25 -0.04 0.23 -0.04 1.64 2.04 1xpnA16 LEU 168 HG 0.08 0.01 -0.09 -0.04 1.64 1.60 1xpnA16 LEU 168 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1xpnA16 LEU 168 HD23 0.04 0.00 -0.13 -0.04 0.89 0.75 1xpnA16 THR 169 H -0.06 0.44 0.18 -0.55 8.28 8.29 1xpnA16 THR 169 HA -0.15 0.05 0.51 -0.75 4.39 4.04 1xpnA16 THR 169 HB -1.08 0.18 -0.08 -0.04 4.32 3.30 1xpnA16 THR 169 HG23 -0.22 -0.01 -0.06 -0.04 1.22 0.89 1xpnA16 ARG 170 H -0.03 0.13 0.02 -0.55 8.46 8.03 1xpnA16 ARG 170 HA 0.01 0.04 0.20 -0.75 4.34 3.84 1xpnA16 ARG 170 HB2 -0.01 0.12 -0.39 -0.04 1.90 1.58 1xpnA16 ARG 170 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 1xpnA16 ARG 170 HG2 0.02 -0.05 0.01 -0.04 1.67 1.60 1xpnA16 ARG 170 HG3 0.02 0.01 -0.04 -0.04 1.67 1.62 1xpnA16 ARG 170 HD2 0.02 0.01 0.05 -0.04 3.22 3.26 1xpnA16 ARG 170 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22