============================================================================= 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 -18.714 -1.809 21.065 -99.200 -91.000 HIS 5 0.900 -15.397 -1.903 14.492 -99.200 -91.000 HIS 6 0.900 -23.877 -3.780 16.792 -99.200 -91.000 HIS 7 0.900 -25.549 1.823 9.304 -99.200 -91.000 HIS 8 0.900 -18.626 2.277 12.913 -99.200 -91.000 HIS 9 0.900 -21.956 7.536 5.401 -99.200 -91.000 HIS 19 0.900 -16.871 -2.379 -6.707 -99.200 -91.000 PHE 30 1.000 -15.127 -22.002 -10.206 -99.200 -91.000 HIS 33 0.900 -9.324 -29.586 -16.856 -99.200 -91.000 TYR 35 0.840 -4.956 -21.155 -11.994 -99.200 -91.000 TYR 51 0.840 16.694 -1.860 -17.847 -99.200 -91.000 TYR 75 0.840 -10.034 -18.275 -12.487 -99.200 -91.000 TYR 79 0.840 -5.861 -10.145 -12.056 -99.200 -91.000 TYR 80 0.840 -2.555 -10.407 -20.766 -99.200 -91.000 PHE 83 1.000 -7.479 -5.769 -12.371 -99.200 -91.000 TYR 107 0.840 -0.052 -25.241 -9.263 -99.200 -91.000 PHE 119 1.000 12.847 -10.341 -12.522 -99.200 -91.000 PHE 121 1.000 10.856 -15.775 -10.953 -99.200 -91.000 HIS 123 0.900 12.470 -27.824 -10.428 -99.200 -91.000 TYR 129 0.840 5.568 -20.549 -17.109 -99.200 -91.000 TYR 130 0.840 -0.524 -14.382 -18.778 -99.200 -91.000 TRP 137 1.040 9.346 6.133 -10.753 -99.200 -91.000 TRP6 137 1.020 9.217 4.302 -12.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpnA18 GLY 1 HA2 -0.04 -0.04 0.14 -0.51 4.01 3.56 1xpnA18 GLY 1 HA3 -0.04 -0.04 0.18 -0.51 4.01 3.60 1xpnA18 SER 2 H -0.08 0.19 0.15 -0.55 8.46 8.17 1xpnA18 SER 2 HA -0.08 0.15 0.68 -0.75 4.49 4.49 1xpnA18 SER 2 HB2 -0.11 -0.05 -0.05 -0.04 3.95 3.70 1xpnA18 SER 2 HB3 -0.10 0.02 0.07 -0.04 3.93 3.89 1xpnA18 SER 3 H -0.13 0.20 0.18 -0.55 8.46 8.16 1xpnA18 SER 3 HA -0.24 0.20 0.94 -0.75 4.49 4.63 1xpnA18 SER 3 HB2 -0.12 0.04 -0.09 -0.04 3.95 3.74 1xpnA18 SER 3 HB3 -0.20 0.00 0.01 -0.04 3.93 3.71 1xpnA18 HIS 4 H -0.14 0.23 0.09 -0.55 8.41 8.05 1xpnA18 HIS 4 HA -0.27 0.11 0.69 -0.75 4.63 4.40 1xpnA18 HIS 4 HB2 -0.31 -0.01 -0.04 -0.04 3.26 2.86 1xpnA18 HIS 4 HB3 -0.17 0.10 -0.11 -0.04 3.20 2.97 1xpnA18 HIS 4 HD2 -0.05 0.02 -0.07 -0.04 6.97 6.82 1xpnA18 HIS 4 HE1 0.02 0.01 0.03 -0.04 7.75 7.76 1xpnA18 HIS 5 H -0.16 0.23 0.01 -0.55 8.41 7.94 1xpnA18 HIS 5 HA -0.22 0.20 0.89 -0.75 4.63 4.75 1xpnA18 HIS 5 HB2 -0.09 0.01 0.13 -0.04 3.26 3.27 1xpnA18 HIS 5 HB3 -0.30 -0.02 -0.02 -0.04 3.20 2.83 1xpnA18 HIS 5 HD2 0.11 0.23 -0.07 -0.04 6.97 7.20 1xpnA18 HIS 5 HE1 0.03 0.03 -0.06 -0.04 7.75 7.71 1xpnA18 HIS 6 H -0.09 0.25 -0.07 -0.55 8.41 7.96 1xpnA18 HIS 6 HA -0.02 0.15 0.93 -0.75 4.63 4.94 1xpnA18 HIS 6 HB2 -0.04 0.01 0.11 -0.04 3.26 3.30 1xpnA18 HIS 6 HB3 0.01 0.04 0.04 -0.04 3.20 3.25 1xpnA18 HIS 6 HD2 -0.00 0.08 -0.02 -0.04 6.97 6.99 1xpnA18 HIS 6 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.69 1xpnA18 HIS 7 H 0.09 0.20 0.03 -0.55 8.41 8.18 1xpnA18 HIS 7 HA 0.01 0.00 0.40 -0.75 4.63 4.29 1xpnA18 HIS 7 HB2 0.00 -0.02 -0.04 -0.04 3.26 3.17 1xpnA18 HIS 7 HB3 0.04 0.17 -0.04 -0.04 3.20 3.33 1xpnA18 HIS 7 HD2 0.04 0.01 0.01 -0.04 6.97 6.98 1xpnA18 HIS 7 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.62 1xpnA18 HIS 8 H -0.07 0.10 0.11 -0.55 8.41 8.00 1xpnA18 HIS 8 HA -0.15 0.31 0.91 -0.75 4.63 4.94 1xpnA18 HIS 8 HB2 -0.07 -0.01 0.01 -0.04 3.26 3.14 1xpnA18 HIS 8 HB3 -0.07 -0.01 0.04 -0.04 3.20 3.12 1xpnA18 HIS 8 HD2 -0.02 0.35 -0.16 -0.04 6.97 7.10 1xpnA18 HIS 8 HE1 -0.08 0.04 -0.01 -0.04 7.75 7.66 1xpnA18 HIS 9 H 0.05 0.22 0.08 -0.55 8.41 8.22 1xpnA18 HIS 9 HA -0.10 0.07 0.35 -0.75 4.63 4.20 1xpnA18 HIS 9 HB2 -0.07 0.03 0.14 -0.04 3.26 3.31 1xpnA18 HIS 9 HB3 -0.05 0.05 0.19 -0.04 3.20 3.34 1xpnA18 HIS 9 HD2 -0.02 0.01 0.08 -0.04 6.97 6.99 1xpnA18 HIS 9 HE1 0.00 0.02 0.00 -0.04 7.75 7.73 1xpnA18 SER 10 H -0.01 0.55 -0.54 -0.55 8.46 7.91 1xpnA18 SER 10 HA 0.04 0.22 0.73 -0.75 4.49 4.73 1xpnA18 SER 10 HB2 0.03 -0.05 -0.08 -0.04 3.95 3.81 1xpnA18 SER 10 HB3 0.02 0.01 -0.04 -0.04 3.93 3.88 1xpnA18 SER 11 H -0.05 0.07 0.04 -0.55 8.46 7.97 1xpnA18 SER 11 HA 0.01 0.23 0.57 -0.75 4.49 4.54 1xpnA18 SER 11 HB2 0.00 -0.00 -0.17 -0.04 3.95 3.74 1xpnA18 SER 11 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 1xpnA18 GLY 12 H -0.16 -0.02 -0.14 -0.55 8.43 7.56 1xpnA18 GLY 12 HA2 -0.10 0.04 0.24 -0.51 4.01 3.68 1xpnA18 GLY 12 HA3 0.01 0.09 0.38 -0.51 4.01 3.99 1xpnA18 LEU 13 H 0.01 0.20 0.18 -0.55 8.37 8.22 1xpnA18 LEU 13 HA 0.00 0.18 0.84 -0.75 4.35 4.62 1xpnA18 LEU 13 HB2 0.01 0.01 0.17 -0.04 1.64 1.80 1xpnA18 LEU 13 HB3 0.02 -0.02 0.03 -0.04 1.64 1.62 1xpnA18 LEU 13 HG 0.02 -0.06 0.08 -0.04 1.64 1.64 1xpnA18 LEU 13 HD13 0.02 0.03 -0.12 -0.04 0.93 0.82 1xpnA18 LEU 13 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1xpnA18 VAL 14 H 0.01 0.38 -0.20 -0.55 8.24 7.89 1xpnA18 VAL 14 HA 0.03 0.17 0.83 -0.75 4.13 4.41 1xpnA18 VAL 14 HB 0.07 0.07 -0.02 -0.04 2.12 2.21 1xpnA18 VAL 14 HG13 0.06 -0.03 -0.05 -0.04 0.97 0.90 1xpnA18 VAL 14 HG23 0.04 -0.03 0.10 -0.04 0.95 1.02 1xpnA18 PRO 15 HA 0.03 0.12 0.47 -0.51 4.44 4.55 1xpnA18 PRO 15 HB2 0.02 0.01 0.02 -0.04 2.28 2.30 1xpnA18 PRO 15 HB3 0.02 -0.01 -0.04 -0.04 2.02 1.96 1xpnA18 PRO 15 HG2 0.01 0.03 -0.11 -0.04 2.03 1.92 1xpnA18 PRO 15 HG3 0.01 0.05 -0.09 -0.04 2.03 1.96 1xpnA18 PRO 15 HD2 0.02 0.12 -0.02 -0.04 3.68 3.76 1xpnA18 PRO 15 HD3 0.01 0.14 -0.53 -0.04 3.65 3.22 1xpnA18 ARG 16 H 0.03 0.18 -0.46 -0.55 8.46 7.65 1xpnA18 ARG 16 HA 0.02 0.23 0.84 -0.75 4.34 4.67 1xpnA18 ARG 16 HB2 0.01 -0.03 0.18 -0.04 1.90 2.02 1xpnA18 ARG 16 HB3 0.01 0.02 0.00 -0.04 1.80 1.79 1xpnA18 ARG 16 HG2 0.01 -0.00 -0.03 -0.04 1.67 1.61 1xpnA18 ARG 16 HG3 0.01 -0.05 -0.07 -0.04 1.67 1.52 1xpnA18 ARG 16 HD2 0.02 0.08 -0.22 -0.04 3.22 3.06 1xpnA18 ARG 16 HD3 0.01 -0.07 -0.09 -0.04 3.22 3.02 1xpnA18 GLY 17 H 0.03 0.22 -0.50 -0.55 8.43 7.64 1xpnA18 GLY 17 HA2 0.04 0.05 0.28 -0.51 4.01 3.88 1xpnA18 GLY 17 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 1xpnA18 SER 18 H -0.00 0.50 0.21 -0.55 8.46 8.62 1xpnA18 SER 18 HA -0.15 -0.03 0.29 -0.75 4.49 3.85 1xpnA18 SER 18 HB2 -0.01 0.00 -0.11 -0.04 3.95 3.79 1xpnA18 SER 18 HB3 -0.04 -0.01 -0.08 -0.04 3.93 3.76 1xpnA18 HIS 19 H -0.26 0.07 0.15 -0.55 8.41 7.83 1xpnA18 HIS 19 HA 0.01 0.17 0.46 -0.75 4.63 4.51 1xpnA18 HIS 19 HB2 0.00 -0.07 0.07 -0.04 3.26 3.23 1xpnA18 HIS 19 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 1xpnA18 HIS 19 HD2 0.01 0.19 -0.02 -0.04 6.97 7.10 1xpnA18 HIS 19 HE1 0.03 -0.02 0.04 -0.04 7.75 7.76 1xpnA18 MET 20 H 0.04 0.09 -0.02 -0.55 8.47 8.03 1xpnA18 MET 20 HA 0.04 0.18 0.66 -0.75 4.52 4.64 1xpnA18 MET 20 HB2 0.02 0.03 -0.08 -0.04 2.15 2.08 1xpnA18 MET 20 HB3 0.05 0.11 -0.19 -0.04 2.03 1.95 1xpnA18 MET 20 HG2 0.05 -0.08 -0.02 -0.04 2.63 2.55 1xpnA18 MET 20 HG3 0.02 -0.06 -0.11 -0.04 2.56 2.37 1xpnA18 MET 20 HE3 0.04 0.01 -0.10 -0.04 2.10 2.02 1xpnA18 ALA 21 H 0.01 0.21 0.00 -0.55 8.40 8.08 1xpnA18 ALA 21 HA 0.00 0.06 0.50 -0.75 4.34 4.15 1xpnA18 ALA 21 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1xpnA18 SER 22 H -0.00 0.30 0.09 -0.55 8.46 8.30 1xpnA18 SER 22 HA -0.00 0.21 0.87 -0.75 4.49 4.82 1xpnA18 SER 22 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 1xpnA18 SER 22 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.86 1xpnA18 ASN 23 H -0.01 0.25 0.17 -0.55 8.53 8.39 1xpnA18 ASN 23 HA 0.00 0.16 0.49 -0.75 4.76 4.65 1xpnA18 ASN 23 HB2 -0.00 -0.01 -0.04 -0.04 2.88 2.79 1xpnA18 ASN 23 HB3 0.00 -0.07 0.01 -0.04 2.79 2.69 1xpnA18 ASN 23 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.89 1xpnA18 ASN 23 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 1xpnA18 PRO 24 HA -0.01 0.10 0.27 -0.51 4.44 4.30 1xpnA18 PRO 24 HB2 0.02 0.02 0.11 -0.04 2.28 2.39 1xpnA18 PRO 24 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1xpnA18 PRO 24 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1xpnA18 PRO 24 HG3 0.00 0.05 0.04 -0.04 2.03 2.07 1xpnA18 PRO 24 HD2 0.01 0.12 0.09 -0.04 3.68 3.86 1xpnA18 PRO 24 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 1xpnA18 ASN 25 H 0.01 0.16 -0.93 -0.55 8.53 7.22 1xpnA18 ASN 25 HA 0.03 0.11 0.78 -0.75 4.76 4.93 1xpnA18 ASN 25 HB2 0.02 0.01 -0.09 -0.04 2.88 2.77 1xpnA18 ASN 25 HB3 0.02 -0.03 -0.04 -0.04 2.79 2.70 1xpnA18 ASN 25 HD21 0.01 0.00 -0.11 -0.04 7.03 6.89 1xpnA18 ASN 25 HD22 0.00 0.00 -0.00 -0.04 7.74 7.70 1xpnA18 ASP 26 H 0.03 0.21 0.17 -0.55 8.40 8.27 1xpnA18 ASP 26 HA 0.02 0.21 0.88 -0.75 4.63 4.98 1xpnA18 ASP 26 HB2 0.05 0.01 0.01 -0.04 2.71 2.74 1xpnA18 ASP 26 HB3 0.02 0.02 0.00 -0.04 2.70 2.70 1xpnA18 LEU 27 H 0.05 0.13 0.20 -0.55 8.37 8.21 1xpnA18 LEU 27 HA -0.00 0.12 0.68 -0.75 4.35 4.39 1xpnA18 LEU 27 HB2 -0.03 -0.05 0.06 -0.04 1.64 1.57 1xpnA18 LEU 27 HB3 -0.25 0.18 0.13 -0.04 1.64 1.65 1xpnA18 LEU 27 HG -0.01 0.03 0.02 -0.04 1.64 1.64 1xpnA18 LEU 27 HD13 0.07 -0.04 -0.30 -0.04 0.93 0.62 1xpnA18 LEU 27 HD23 -0.33 0.04 -0.00 -0.04 0.89 0.55 1xpnA18 PRO 28 HA 0.06 0.05 0.36 -0.51 4.44 4.41 1xpnA18 PRO 28 HB2 0.06 0.03 0.14 -0.04 2.28 2.47 1xpnA18 PRO 28 HB3 0.04 0.02 0.13 -0.04 2.02 2.16 1xpnA18 PRO 28 HG2 0.08 0.08 0.10 -0.04 2.03 2.24 1xpnA18 PRO 28 HG3 0.03 0.03 0.13 -0.04 2.03 2.18 1xpnA18 PRO 28 HD2 -0.06 0.24 0.32 -0.04 3.68 4.14 1xpnA18 PRO 28 HD3 0.01 0.09 0.18 -0.04 3.65 3.89 1xpnA18 ASP 29 H 0.05 0.06 0.14 -0.55 8.40 8.11 1xpnA18 ASP 29 HA -0.01 0.05 0.44 -0.75 4.63 4.35 1xpnA18 ASP 29 HB2 -0.05 0.02 0.13 -0.04 2.71 2.78 1xpnA18 ASP 29 HB3 -0.03 -0.02 0.08 -0.04 2.70 2.69 1xpnA18 PHE 30 H -0.55 0.12 0.16 -0.55 8.34 7.52 1xpnA18 PHE 30 HA 0.19 0.18 0.66 -0.75 4.62 4.89 1xpnA18 PHE 30 HB2 -0.31 -0.06 0.01 -0.04 3.15 2.75 1xpnA18 PHE 30 HB3 0.04 0.09 0.05 -0.04 3.06 3.20 1xpnA18 PHE 30 HD2 0.04 0.03 0.09 -0.04 7.28 7.40 1xpnA18 PHE 30 HE2 0.02 0.02 0.06 -0.04 7.38 7.44 1xpnA18 PHE 30 HZ 0.02 0.02 0.05 -0.04 7.32 7.36 1xpnA18 PRO 31 HA 0.05 0.19 0.85 -0.51 4.44 5.02 1xpnA18 PRO 31 HB2 -0.02 -0.13 0.14 -0.04 2.28 2.23 1xpnA18 PRO 31 HB3 -0.09 0.13 0.08 -0.04 2.02 2.09 1xpnA18 PRO 31 HG2 0.05 -0.12 0.18 -0.04 2.03 2.10 1xpnA18 PRO 31 HG3 0.01 0.14 0.03 -0.04 2.03 2.17 1xpnA18 PRO 31 HD2 0.19 -0.06 0.28 -0.04 3.68 4.05 1xpnA18 PRO 31 HD3 0.18 0.76 0.42 -0.04 3.65 4.97 1xpnA18 GLU 32 H 0.14 0.31 0.06 -0.55 8.60 8.56 1xpnA18 GLU 32 HA 0.23 0.10 0.48 -0.75 4.29 4.35 1xpnA18 GLU 32 HB2 0.08 0.05 0.06 -0.04 2.09 2.24 1xpnA18 GLU 32 HB3 0.05 0.05 0.14 -0.04 1.99 2.19 1xpnA18 GLU 32 HG2 -0.06 -0.03 -0.05 -0.04 2.34 2.16 1xpnA18 GLU 32 HG3 0.08 0.05 -0.00 -0.04 2.34 2.42 1xpnA18 HIS 33 H 0.26 -0.01 -0.89 -0.55 8.41 7.22 1xpnA18 HIS 33 HA -0.00 0.14 0.40 -0.75 4.63 4.42 1xpnA18 HIS 33 HB2 -0.00 -0.05 0.10 -0.04 3.26 3.27 1xpnA18 HIS 33 HB3 -0.02 0.09 -0.01 -0.04 3.20 3.21 1xpnA18 HIS 33 HD2 -0.01 0.04 -0.00 -0.04 6.97 6.94 1xpnA18 HIS 33 HE1 -0.00 0.03 0.00 -0.04 7.75 7.73 1xpnA18 GLU 34 H 0.07 0.18 -0.00 -0.55 8.60 8.30 1xpnA18 GLU 34 HA -0.06 0.12 0.27 -0.75 4.29 3.86 1xpnA18 GLU 34 HB2 -0.16 -0.06 0.11 -0.04 2.09 1.93 1xpnA18 GLU 34 HB3 -0.16 0.26 0.14 -0.04 1.99 2.19 1xpnA18 GLU 34 HG2 -0.05 0.11 0.08 -0.04 2.34 2.44 1xpnA18 GLU 34 HG3 0.00 -0.08 0.13 -0.04 2.34 2.35 1xpnA18 TYR 35 H 0.04 0.05 -0.67 -0.55 8.29 7.15 1xpnA18 TYR 35 HA -0.23 0.13 0.41 -0.75 4.56 4.12 1xpnA18 TYR 35 HB2 -0.11 0.01 0.01 -0.04 3.06 2.94 1xpnA18 TYR 35 HB3 -0.25 0.06 -0.03 -0.04 2.98 2.73 1xpnA18 TYR 35 HD2 -0.06 0.04 -0.03 -0.04 7.15 7.06 1xpnA18 TYR 35 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1xpnA18 ALA 36 H -0.09 0.44 -0.29 -0.55 8.40 7.92 1xpnA18 ALA 36 HA -0.28 0.20 0.82 -0.75 4.34 4.33 1xpnA18 ALA 36 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 1xpnA18 ALA 37 H -0.13 0.20 -0.35 -0.55 8.40 7.57 1xpnA18 ALA 37 HA -0.05 0.05 0.33 -0.75 4.34 3.91 1xpnA18 ALA 37 HB3 -0.09 0.03 0.08 -0.04 1.41 1.39 1xpnA18 THR 38 H -0.12 0.09 -0.60 -0.55 8.28 7.10 1xpnA18 THR 38 HA 0.03 0.11 0.42 -0.75 4.39 4.19 1xpnA18 THR 38 HB 0.16 0.07 -0.11 -0.04 4.32 4.39 1xpnA18 THR 38 HG23 0.08 -0.00 -0.08 -0.04 1.22 1.19 1xpnA18 GLN 39 H 0.03 0.20 -0.36 -0.55 8.47 7.79 1xpnA18 GLN 39 HA 0.09 0.02 0.35 -0.75 4.36 4.07 1xpnA18 GLN 39 HB2 0.03 0.18 0.04 -0.04 2.15 2.36 1xpnA18 GLN 39 HB3 0.04 -0.11 0.15 -0.04 2.02 2.06 1xpnA18 GLN 39 HG2 0.01 0.11 -0.25 -0.04 2.40 2.22 1xpnA18 GLN 39 HG3 0.01 -0.04 -0.04 -0.04 2.39 2.27 1xpnA18 GLN 39 HE21 0.01 0.54 0.17 -0.04 6.97 7.64 1xpnA18 GLN 39 HE22 0.01 -0.12 0.05 -0.04 7.69 7.60 1xpnA18 GLN 40 H 0.04 0.21 0.27 -0.55 8.47 8.45 1xpnA18 GLN 40 HA 0.11 0.13 0.42 -0.75 4.36 4.26 1xpnA18 GLN 40 HB2 0.10 0.21 -0.08 -0.04 2.15 2.35 1xpnA18 GLN 40 HB3 0.09 -0.16 -0.03 -0.04 2.02 1.88 1xpnA18 GLN 40 HG2 0.34 0.00 -0.16 -0.04 2.40 2.55 1xpnA18 GLN 40 HG3 0.15 0.06 0.08 -0.04 2.39 2.63 1xpnA18 GLN 40 HE21 0.06 0.05 0.01 -0.04 6.97 7.05 1xpnA18 GLN 40 HE22 0.04 -0.06 -0.01 -0.04 7.69 7.63 1xpnA18 VAL 41 H 0.01 0.01 0.16 -0.55 8.24 7.87 1xpnA18 VAL 41 HA -0.26 0.06 0.40 -0.75 4.13 3.57 1xpnA18 VAL 41 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 1xpnA18 VAL 41 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.98 1xpnA18 VAL 41 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.82 1xpnA18 GLY 42 H -0.45 0.21 0.15 -0.55 8.43 7.79 1xpnA18 GLY 42 HA2 -0.09 -0.03 0.29 -0.51 4.01 3.67 1xpnA18 GLY 42 HA3 -0.15 0.11 -0.46 -0.51 4.01 3.01 1xpnA18 GLY 43 H -0.03 0.19 0.11 -0.55 8.43 8.15 1xpnA18 GLY 43 HA2 0.01 0.17 0.94 -0.51 4.01 4.62 1xpnA18 GLY 43 HA3 0.00 0.01 0.34 -0.51 4.01 3.85 1xpnA18 GLY 44 H -0.02 0.57 0.12 -0.55 8.43 8.55 1xpnA18 GLY 44 HA2 0.01 0.09 0.44 -0.51 4.01 4.03 1xpnA18 GLY 44 HA3 -0.01 0.13 0.25 -0.51 4.01 3.88 1xpnA18 VAL 45 H 0.02 0.28 0.06 -0.55 8.24 8.05 1xpnA18 VAL 45 HA 0.06 0.25 1.03 -0.75 4.13 4.72 1xpnA18 VAL 45 HB 0.02 -0.10 0.12 -0.04 2.12 2.12 1xpnA18 VAL 45 HG13 0.03 0.00 -0.11 -0.04 0.97 0.86 1xpnA18 VAL 45 HG23 0.03 0.05 -0.03 -0.04 0.95 0.96 1xpnA18 ILE 46 H 0.12 0.72 0.22 -0.55 8.25 8.76 1xpnA18 ILE 46 HA 0.05 0.28 1.00 -0.75 4.18 4.76 1xpnA18 ILE 46 HB 0.29 -0.08 0.10 -0.04 1.89 2.16 1xpnA18 ILE 46 HG12 0.02 0.02 -0.19 -0.04 1.49 1.31 1xpnA18 ILE 46 HG13 0.03 0.00 -0.34 -0.04 1.21 0.86 1xpnA18 ILE 46 HG23 0.14 0.00 -0.20 -0.04 0.93 0.83 1xpnA18 ILE 46 HD13 -0.12 0.00 -0.15 -0.04 0.88 0.57 1xpnA18 ASN 47 H 0.01 0.68 0.18 -0.55 8.53 8.85 1xpnA18 ASN 47 HA -0.08 0.17 1.03 -0.75 4.76 5.12 1xpnA18 ASN 47 HB2 -0.03 -0.06 0.10 -0.04 2.88 2.85 1xpnA18 ASN 47 HB3 -0.06 0.01 0.00 -0.04 2.79 2.70 1xpnA18 ASN 47 HD21 -0.00 0.00 -0.11 -0.04 7.03 6.87 1xpnA18 ASN 47 HD22 -0.01 -0.01 -0.13 -0.04 7.74 7.54 1xpnA18 GLY 48 H -0.40 0.66 0.32 -0.55 8.43 8.46 1xpnA18 GLY 48 HA2 -0.30 0.39 1.01 -0.51 4.01 4.60 1xpnA18 GLY 48 HA3 -1.40 -0.02 0.29 -0.51 4.01 2.38 1xpnA18 ASP 49 H -0.12 0.50 0.34 -0.55 8.40 8.57 1xpnA18 ASP 49 HA -0.06 0.18 1.10 -0.75 4.63 5.10 1xpnA18 ASP 49 HB2 -0.02 -0.04 -0.07 -0.04 2.71 2.53 1xpnA18 ASP 49 HB3 0.14 -0.07 0.13 -0.04 2.70 2.86 1xpnA18 LEU 50 H 0.19 0.78 0.33 -0.55 8.37 9.12 1xpnA18 LEU 50 HA 0.22 0.10 0.74 -0.75 4.35 4.65 1xpnA18 LEU 50 HB2 0.49 -0.12 -0.04 -0.04 1.64 1.92 1xpnA18 LEU 50 HB3 0.26 0.01 0.07 -0.04 1.64 1.95 1xpnA18 LEU 50 HG 0.15 0.33 -0.10 -0.04 1.64 1.99 1xpnA18 LEU 50 HD13 0.14 0.02 -0.03 -0.04 0.93 1.02 1xpnA18 LEU 50 HD23 0.11 -0.06 -0.09 -0.04 0.89 0.82 1xpnA18 TYR 51 H -0.01 0.75 0.29 -0.55 8.29 8.77 1xpnA18 TYR 51 HA -0.00 0.30 0.50 -0.75 4.56 4.61 1xpnA18 TYR 51 HB2 -0.03 -0.10 -0.19 -0.04 3.06 2.69 1xpnA18 TYR 51 HB3 -0.00 0.19 0.02 -0.04 2.98 3.14 1xpnA18 TYR 51 HD2 0.01 -0.00 -0.42 -0.04 7.15 6.69 1xpnA18 TYR 51 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 1xpnA18 LEU 52 H 0.03 0.63 0.23 -0.55 8.37 8.72 1xpnA18 LEU 52 HA 0.04 0.09 0.91 -0.75 4.35 4.63 1xpnA18 LEU 52 HB2 0.43 -0.03 0.08 -0.04 1.64 2.08 1xpnA18 LEU 52 HB3 0.38 -0.03 -0.06 -0.04 1.64 1.90 1xpnA18 LEU 52 HG 0.18 0.09 -0.08 -0.04 1.64 1.79 1xpnA18 LEU 52 HD13 0.30 0.00 -0.03 -0.04 0.93 1.16 1xpnA18 LEU 52 HD23 0.07 0.02 -0.16 -0.04 0.89 0.78 1xpnA18 THR 53 H 0.08 0.16 0.14 -0.55 8.28 8.11 1xpnA18 THR 53 HA 0.08 -0.01 0.61 -0.75 4.39 4.32 1xpnA18 THR 53 HB 0.08 0.10 0.04 -0.04 4.32 4.50 1xpnA18 THR 53 HG23 0.10 0.03 -0.03 -0.04 1.22 1.28 1xpnA18 SER 54 H 0.09 0.02 0.25 -0.55 8.46 8.27 1xpnA18 SER 54 HA 0.47 0.15 0.49 -0.75 4.49 4.84 1xpnA18 SER 54 HB2 0.15 -0.25 0.03 -0.04 3.95 3.83 1xpnA18 SER 54 HB3 0.49 0.07 0.11 -0.04 3.93 4.56 1xpnA18 ALA 55 H 0.18 0.16 0.17 -0.55 8.40 8.37 1xpnA18 ALA 55 HA 0.08 0.20 0.45 -0.75 4.34 4.31 1xpnA18 ALA 55 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 1xpnA18 SER 56 H 0.12 -0.05 -0.22 -0.55 8.46 7.76 1xpnA18 SER 56 HA 0.05 0.22 0.54 -0.75 4.49 4.55 1xpnA18 SER 56 HB2 0.08 0.00 0.03 -0.04 3.95 4.02 1xpnA18 SER 56 HB3 0.08 -0.12 -0.02 -0.04 3.93 3.83 1xpnA18 GLY 57 H 0.08 0.26 -0.77 -0.55 8.43 7.45 1xpnA18 GLY 57 HA2 0.05 0.07 0.22 -0.51 4.01 3.83 1xpnA18 GLY 57 HA3 0.03 0.16 0.37 -0.51 4.01 4.06 1xpnA18 ALA 58 H 0.03 -0.12 -0.34 -0.55 8.40 7.42 1xpnA18 ALA 58 HA -0.02 0.19 0.33 -0.75 4.34 4.09 1xpnA18 ALA 58 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.25 1xpnA18 ILE 59 H -0.04 -0.24 -0.15 -0.55 8.25 7.26 1xpnA18 ILE 59 HA -0.05 0.08 0.33 -0.75 4.18 3.79 1xpnA18 ILE 59 HB -0.03 0.26 0.00 -0.04 1.89 2.08 1xpnA18 ILE 59 HG12 0.10 -0.06 -0.16 -0.04 1.49 1.33 1xpnA18 ILE 59 HG13 0.03 -0.00 -0.39 -0.04 1.21 0.81 1xpnA18 ILE 59 HG23 0.08 -0.01 -0.27 -0.04 0.93 0.69 1xpnA18 ILE 59 HD13 0.04 0.01 -0.10 -0.04 0.88 0.79 1xpnA18 GLN 60 H -0.43 0.41 0.17 -0.55 8.47 8.08 1xpnA18 GLN 60 HA -0.31 0.18 0.82 -0.75 4.36 4.29 1xpnA18 GLN 60 HB2 -1.85 -0.04 0.06 -0.04 2.15 0.28 1xpnA18 GLN 60 HB3 -0.65 0.03 -0.17 -0.04 2.02 1.19 1xpnA18 GLN 60 HG2 -1.23 -0.03 -0.10 -0.04 2.40 1.00 1xpnA18 GLN 60 HG3 -0.46 0.05 -0.04 -0.04 2.39 1.89 1xpnA18 GLN 60 HE21 -2.29 0.00 -0.13 -0.04 6.97 4.52 1xpnA18 GLN 60 HE22 -0.38 -0.10 -0.13 -0.04 7.69 7.04 1xpnA18 LYS 61 H -0.11 0.12 0.10 -0.55 8.42 7.97 1xpnA18 LYS 61 HA 0.08 0.27 0.61 -0.75 4.32 4.53 1xpnA18 LYS 61 HB2 -0.02 -0.16 0.10 -0.04 1.87 1.75 1xpnA18 LYS 61 HB3 0.03 0.09 -0.16 -0.04 1.79 1.71 1xpnA18 LYS 61 HG2 -0.04 -0.07 -0.01 -0.04 1.46 1.30 1xpnA18 LYS 61 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1xpnA18 LYS 61 HD2 0.02 0.38 0.18 -0.04 1.69 2.22 1xpnA18 LYS 61 HD3 0.11 0.28 0.22 -0.04 1.68 2.25 1xpnA18 LYS 61 HE2 -0.16 -0.08 -0.07 -0.04 2.99 2.63 1xpnA18 LYS 61 HE3 -0.12 -0.06 -0.00 -0.04 2.99 2.76 1xpnA18 GLY 62 H -0.00 0.03 -0.07 -0.55 8.43 7.85 1xpnA18 GLY 62 HA2 0.06 -0.04 0.24 -0.51 4.01 3.77 1xpnA18 GLY 62 HA3 0.08 0.23 0.72 -0.51 4.01 4.53 1xpnA18 THR 63 H 0.04 0.12 0.08 -0.55 8.28 7.97 1xpnA18 THR 63 HA 0.03 0.21 0.72 -0.75 4.39 4.59 1xpnA18 THR 63 HB 0.02 0.04 0.02 -0.04 4.32 4.37 1xpnA18 THR 63 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 1xpnA18 ASN 64 H 0.03 0.39 0.14 -0.55 8.53 8.54 1xpnA18 ASN 64 HA 0.02 0.11 0.29 -0.75 4.76 4.43 1xpnA18 ASN 64 HB2 0.03 0.18 -0.05 -0.04 2.88 3.00 1xpnA18 ASN 64 HB3 0.02 -0.02 0.18 -0.04 2.79 2.93 1xpnA18 ASN 64 HD21 0.02 0.04 -0.08 -0.04 7.03 6.96 1xpnA18 ASN 64 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 1xpnA18 THR 65 H 0.04 0.14 -0.31 -0.55 8.28 7.60 1xpnA18 THR 65 HA 0.04 0.17 0.55 -0.75 4.39 4.40 1xpnA18 THR 65 HB 0.06 0.01 -0.11 -0.04 4.32 4.24 1xpnA18 THR 65 HG23 0.06 0.04 -0.12 -0.04 1.22 1.16 1xpnA18 LYS 66 H 0.02 0.19 0.17 -0.55 8.42 8.24 1xpnA18 LYS 66 HA -0.00 0.20 0.74 -0.75 4.32 4.50 1xpnA18 LYS 66 HB2 0.02 0.02 0.00 -0.04 1.87 1.87 1xpnA18 LYS 66 HB3 0.02 -0.02 0.14 -0.04 1.79 1.88 1xpnA18 LYS 66 HG2 0.02 -0.00 -0.40 -0.04 1.46 1.03 1xpnA18 LYS 66 HG3 0.02 -0.01 -0.17 -0.04 1.46 1.25 1xpnA18 LYS 66 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 1xpnA18 LYS 66 HD3 0.02 0.01 -0.12 -0.04 1.68 1.55 1xpnA18 LYS 66 HE2 0.02 -0.00 -0.09 -0.04 2.99 2.88 1xpnA18 LYS 66 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1xpnA18 VAL 67 H -0.06 0.83 0.34 -0.55 8.24 8.81 1xpnA18 VAL 67 HA -0.08 0.21 1.01 -0.75 4.13 4.51 1xpnA18 VAL 67 HB -0.33 -0.02 0.15 -0.04 2.12 1.88 1xpnA18 VAL 67 HG13 -0.45 0.00 -0.26 -0.04 0.97 0.22 1xpnA18 VAL 67 HG23 -0.59 -0.00 -0.16 -0.04 0.95 0.16 1xpnA18 ALA 68 H -0.00 0.87 0.34 -0.55 8.40 9.06 1xpnA18 ALA 68 HA 0.07 0.15 0.81 -0.75 4.34 4.61 1xpnA18 ALA 68 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.37 1xpnA18 LEU 69 H 0.04 0.45 0.12 -0.55 8.37 8.43 1xpnA18 LEU 69 HA -0.04 0.22 1.04 -0.75 4.35 4.82 1xpnA18 LEU 69 HB2 -0.52 -0.01 0.00 -0.04 1.64 1.06 1xpnA18 LEU 69 HB3 -0.16 -0.01 0.31 -0.04 1.64 1.75 1xpnA18 LEU 69 HG -0.10 0.01 -0.25 -0.04 1.64 1.26 1xpnA18 LEU 69 HD13 -0.22 0.00 -0.17 -0.04 0.93 0.50 1xpnA18 LEU 69 HD23 -0.62 0.00 -0.06 -0.04 0.89 0.18 1xpnA18 GLU 70 H 0.12 0.79 0.26 -0.55 8.60 9.22 1xpnA18 GLU 70 HA 0.13 0.16 0.70 -0.75 4.29 4.54 1xpnA18 GLU 70 HB2 0.28 -0.08 0.01 -0.04 2.09 2.26 1xpnA18 GLU 70 HB3 0.15 0.01 0.01 -0.04 1.99 2.12 1xpnA18 GLU 70 HG2 0.11 0.06 -0.14 -0.04 2.34 2.33 1xpnA18 GLU 70 HG3 0.09 -0.03 -0.08 -0.04 2.34 2.27 1xpnA18 PRO 71 HA -0.03 0.13 0.58 -0.51 4.44 4.61 1xpnA18 PRO 71 HB2 -0.22 -0.08 -0.12 -0.04 2.28 1.83 1xpnA18 PRO 71 HB3 -0.03 0.12 0.02 -0.04 2.02 2.08 1xpnA18 PRO 71 HG2 0.32 -0.06 0.03 -0.04 2.03 2.28 1xpnA18 PRO 71 HG3 0.21 0.19 -0.07 -0.04 2.03 2.32 1xpnA18 PRO 71 HD2 0.19 -0.00 0.18 -0.04 3.68 4.01 1xpnA18 PRO 71 HD3 0.18 0.23 0.23 -0.04 3.65 4.25 1xpnA18 ALA 72 H -0.35 0.29 0.17 -0.55 8.40 7.96 1xpnA18 ALA 72 HA -0.00 0.01 0.37 -0.75 4.34 3.97 1xpnA18 ALA 72 HB3 -0.50 0.02 0.04 -0.04 1.41 0.92 1xpnA18 THR 73 H 0.05 0.24 0.23 -0.55 8.28 8.26 1xpnA18 THR 73 HA -0.13 0.21 0.89 -0.75 4.39 4.61 1xpnA18 THR 73 HB -0.12 -0.17 0.11 -0.04 4.32 4.10 1xpnA18 THR 73 HG23 -0.92 0.06 -0.38 -0.04 1.22 -0.06 1xpnA18 SER 74 H -0.01 0.18 0.17 -0.55 8.46 8.26 1xpnA18 SER 74 HA 0.02 0.19 0.57 -0.75 4.49 4.52 1xpnA18 SER 74 HB2 0.03 -0.01 0.11 -0.04 3.95 4.03 1xpnA18 SER 74 HB3 0.02 0.05 0.10 -0.04 3.93 4.06 1xpnA18 TYR 75 H 0.16 0.02 -0.05 -0.55 8.29 7.87 1xpnA18 TYR 75 HA 0.09 0.21 0.46 -0.75 4.56 4.57 1xpnA18 TYR 75 HB2 0.15 0.07 0.17 -0.04 3.06 3.41 1xpnA18 TYR 75 HB3 0.12 -0.07 0.09 -0.04 2.98 3.08 1xpnA18 TYR 75 HD2 0.28 0.09 -0.15 -0.04 7.15 7.34 1xpnA18 TYR 75 HE2 0.15 0.04 -0.04 -0.04 6.85 6.97 1xpnA18 MET 76 H 0.10 0.10 -0.49 -0.55 8.47 7.63 1xpnA18 MET 76 HA -0.15 0.12 0.40 -0.75 4.52 4.13 1xpnA18 MET 76 HB2 0.10 -0.03 0.05 -0.04 2.15 2.23 1xpnA18 MET 76 HB3 0.05 0.10 0.08 -0.04 2.03 2.22 1xpnA18 MET 76 HG2 0.05 -0.09 0.08 -0.04 2.63 2.63 1xpnA18 MET 76 HG3 -0.12 0.01 0.01 -0.04 2.56 2.42 1xpnA18 MET 76 HE3 -0.45 0.00 -0.06 -0.04 2.10 1.56 1xpnA18 LYS 77 H 0.00 0.34 -1.05 -0.55 8.42 7.16 1xpnA18 LYS 77 HA 0.06 0.08 0.30 -0.75 4.32 4.00 1xpnA18 LYS 77 HB2 0.03 0.47 0.20 -0.04 1.87 2.53 1xpnA18 LYS 77 HB3 0.03 -0.07 0.13 -0.04 1.79 1.84 1xpnA18 LYS 77 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 1xpnA18 LYS 77 HG3 0.05 -0.02 -0.04 -0.04 1.46 1.41 1xpnA18 LYS 77 HD2 0.04 -0.01 0.02 -0.04 1.69 1.71 1xpnA18 LYS 77 HD3 0.03 -0.00 0.09 -0.04 1.68 1.75 1xpnA18 LYS 77 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1xpnA18 LYS 77 HE3 0.04 0.01 -0.02 -0.04 2.99 2.99 1xpnA18 ALA 78 H 0.02 0.22 0.03 -0.55 8.40 8.12 1xpnA18 ALA 78 HA 0.03 0.08 0.34 -0.75 4.34 4.03 1xpnA18 ALA 78 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 1xpnA18 TYR 79 H 0.16 0.08 -0.52 -0.55 8.29 7.46 1xpnA18 TYR 79 HA 0.29 0.11 0.42 -0.75 4.56 4.62 1xpnA18 TYR 79 HB2 -0.00 -0.03 0.04 -0.04 3.06 3.02 1xpnA18 TYR 79 HB3 0.02 0.12 0.02 -0.04 2.98 3.10 1xpnA18 TYR 79 HD2 -0.00 -0.00 -0.13 -0.04 7.15 6.97 1xpnA18 TYR 79 HE2 -0.21 0.02 -0.01 -0.04 6.85 6.61 1xpnA18 TYR 80 H 0.22 0.45 -0.19 -0.55 8.29 8.22 1xpnA18 TYR 80 HA -0.01 -0.02 0.46 -0.75 4.56 4.24 1xpnA18 TYR 80 HB2 -0.25 -0.02 0.06 -0.04 3.06 2.81 1xpnA18 TYR 80 HB3 -0.07 0.13 0.08 -0.04 2.98 3.07 1xpnA18 TYR 80 HD2 -0.23 -0.00 -0.10 -0.04 7.15 6.78 1xpnA18 TYR 80 HE2 -0.01 -0.00 -0.09 -0.04 6.85 6.70 1xpnA18 ALA 81 H 0.07 0.19 -0.37 -0.55 8.40 7.74 1xpnA18 ALA 81 HA -0.10 0.06 0.41 -0.75 4.34 3.96 1xpnA18 ALA 81 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1xpnA18 LYS 82 H -0.12 0.52 -0.01 -0.55 8.42 8.26 1xpnA18 LYS 82 HA -0.27 0.08 0.54 -0.75 4.32 3.92 1xpnA18 LYS 82 HB2 -0.37 0.09 0.14 -0.04 1.87 1.69 1xpnA18 LYS 82 HB3 -0.81 -0.01 -0.02 -0.04 1.79 0.91 1xpnA18 LYS 82 HG2 -0.22 0.00 0.03 -0.04 1.46 1.24 1xpnA18 LYS 82 HG3 -0.16 -0.02 0.04 -0.04 1.46 1.28 1xpnA18 LYS 82 HD2 -0.14 -0.04 0.02 -0.04 1.69 1.49 1xpnA18 LYS 82 HD3 -0.20 0.01 0.01 -0.04 1.68 1.46 1xpnA18 LYS 82 HE2 -0.55 0.07 0.01 -0.04 2.99 2.48 1xpnA18 LYS 82 HE3 -0.25 -0.00 0.06 -0.04 2.99 2.75 1xpnA18 PHE 83 H -0.15 0.24 -0.26 -0.55 8.34 7.63 1xpnA18 PHE 83 HA -0.19 0.17 0.82 -0.75 4.62 4.67 1xpnA18 PHE 83 HB2 -0.52 0.08 0.25 -0.04 3.15 2.92 1xpnA18 PHE 83 HB3 -0.25 -0.01 0.07 -0.04 3.06 2.83 1xpnA18 PHE 83 HD2 -0.50 0.01 0.05 -0.04 7.28 6.79 1xpnA18 PHE 83 HE2 -0.20 0.03 -0.06 -0.04 7.38 7.11 1xpnA18 PHE 83 HZ -0.11 0.04 -0.54 -0.04 7.32 6.67 1xpnA18 GLY 84 H 0.10 0.14 0.09 -0.55 8.43 8.21 1xpnA18 GLY 84 HA2 0.03 -0.07 0.28 -0.51 4.01 3.74 1xpnA18 GLY 84 HA3 -0.34 0.15 0.44 -0.51 4.01 3.75 1xpnA18 ASN 85 H -0.21 0.18 0.19 -0.55 8.53 8.14 1xpnA18 ASN 85 HA -0.01 0.28 1.03 -0.75 4.76 5.31 1xpnA18 ASN 85 HB2 -0.01 -0.06 0.20 -0.04 2.88 2.97 1xpnA18 ASN 85 HB3 0.01 0.13 0.27 -0.04 2.79 3.15 1xpnA18 ASN 85 HD21 -0.03 -0.03 0.10 -0.04 7.03 7.04 1xpnA18 ASN 85 HD22 -0.00 -0.03 0.10 -0.04 7.74 7.76 1xpnA18 LEU 86 H -0.01 0.42 0.01 -0.55 8.37 8.24 1xpnA18 LEU 86 HA -0.06 0.14 0.84 -0.75 4.35 4.52 1xpnA18 LEU 86 HB2 -0.04 0.23 -0.05 -0.04 1.64 1.74 1xpnA18 LEU 86 HB3 0.02 -0.12 0.06 -0.04 1.64 1.56 1xpnA18 LEU 86 HG -0.06 0.05 -0.18 -0.04 1.64 1.41 1xpnA18 LEU 86 HD13 -0.12 0.01 0.10 -0.04 0.93 0.88 1xpnA18 LEU 86 HD23 0.00 -0.09 -0.22 -0.04 0.89 0.54 1xpnA18 ASP 87 H -0.05 0.23 0.15 -0.55 8.40 8.18 1xpnA18 ASP 87 HA -0.05 0.13 0.64 -0.75 4.63 4.59 1xpnA18 ASP 87 HB2 -0.05 -0.08 0.06 -0.04 2.71 2.60 1xpnA18 ASP 87 HB3 -0.06 -0.02 0.15 -0.04 2.70 2.73 1xpnA18 ALA 88 H -0.09 0.43 0.29 -0.55 8.40 8.48 1xpnA18 ALA 88 HA -0.06 0.12 0.38 -0.75 4.34 4.04 1xpnA18 ALA 88 HB3 -0.10 0.02 0.03 -0.04 1.41 1.31 1xpnA18 ALA 89 H -0.07 -0.00 -0.41 -0.55 8.40 7.38 1xpnA18 ALA 89 HA -0.05 0.14 0.47 -0.75 4.34 4.15 1xpnA18 ALA 89 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.37 1xpnA18 LYS 90 H -0.06 0.33 -0.43 -0.55 8.42 7.70 1xpnA18 LYS 90 HA -0.05 0.22 0.81 -0.75 4.32 4.54 1xpnA18 LYS 90 HB2 -0.07 0.02 0.18 -0.04 1.87 1.96 1xpnA18 LYS 90 HB3 -0.05 -0.06 -0.03 -0.04 1.79 1.61 1xpnA18 LYS 90 HG2 -0.06 -0.17 0.09 -0.04 1.46 1.28 1xpnA18 LYS 90 HG3 -0.07 0.18 -0.03 -0.04 1.46 1.50 1xpnA18 LYS 90 HD2 -0.10 0.08 0.11 -0.04 1.69 1.74 1xpnA18 LYS 90 HD3 -0.07 -0.04 0.08 -0.04 1.68 1.60 1xpnA18 LYS 90 HE2 -0.08 -0.16 0.24 -0.04 2.99 2.95 1xpnA18 LYS 90 HE3 -0.10 0.14 0.07 -0.04 2.99 3.06 1xpnA18 ARG 91 H -0.05 0.20 -0.45 -0.55 8.46 7.60 1xpnA18 ARG 91 HA -0.05 0.06 0.46 -0.75 4.34 4.05 1xpnA18 ARG 91 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.84 1xpnA18 ARG 91 HB3 -0.04 0.04 0.11 -0.04 1.80 1.88 1xpnA18 ARG 91 HG2 -0.01 -0.07 -0.07 -0.04 1.67 1.48 1xpnA18 ARG 91 HG3 -0.02 0.01 -0.41 -0.04 1.67 1.22 1xpnA18 ARG 91 HD2 0.00 0.06 -0.03 -0.04 3.22 3.22 1xpnA18 ARG 91 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.08 1xpnA18 ASP 92 H -0.11 0.26 0.26 -0.55 8.40 8.26 1xpnA18 ASP 92 HA -0.07 0.08 0.52 -0.75 4.63 4.41 1xpnA18 ASP 92 HB2 -0.16 0.10 0.18 -0.04 2.71 2.79 1xpnA18 ASP 92 HB3 -0.19 0.08 0.22 -0.04 2.70 2.78 1xpnA18 PRO 93 HA -0.02 0.13 0.26 -0.51 4.44 4.30 1xpnA18 PRO 93 HB2 -0.03 -0.02 0.15 -0.04 2.28 2.34 1xpnA18 PRO 93 HB3 -0.03 0.07 0.07 -0.04 2.02 2.09 1xpnA18 PRO 93 HG2 -0.03 -0.02 -0.04 -0.04 2.03 1.90 1xpnA18 PRO 93 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 1xpnA18 PRO 93 HD2 -0.04 0.00 0.13 -0.04 3.68 3.73 1xpnA18 PRO 93 HD3 -0.04 0.27 0.28 -0.04 3.65 4.12 1xpnA18 ASP 94 H -0.02 0.03 -0.77 -0.55 8.40 7.08 1xpnA18 ASP 94 HA -0.09 0.23 0.93 -0.75 4.63 4.95 1xpnA18 ASP 94 HB2 -0.01 0.01 -0.10 -0.04 2.71 2.58 1xpnA18 ASP 94 HB3 0.03 -0.06 0.05 -0.04 2.70 2.68 1xpnA18 VAL 95 H 0.02 0.03 -0.01 -0.55 8.24 7.73 1xpnA18 VAL 95 HA 0.23 0.09 0.60 -0.75 4.13 4.30 1xpnA18 VAL 95 HB -0.03 -0.00 0.12 -0.04 2.12 2.17 1xpnA18 VAL 95 HG13 0.19 0.01 -0.14 -0.04 0.97 0.99 1xpnA18 VAL 95 HG23 0.06 -0.02 -0.03 -0.04 0.95 0.92 1xpnA18 GLN 96 H 0.18 0.14 0.16 -0.55 8.47 8.40 1xpnA18 GLN 96 HA 0.18 0.21 0.78 -0.75 4.36 4.77 1xpnA18 GLN 96 HB2 0.09 -0.04 0.00 -0.04 2.15 2.16 1xpnA18 GLN 96 HB3 0.05 0.04 0.05 -0.04 2.02 2.11 1xpnA18 GLN 96 HG2 0.05 0.02 -0.08 -0.04 2.40 2.35 1xpnA18 GLN 96 HG3 0.06 0.03 -0.23 -0.04 2.39 2.21 1xpnA18 GLN 96 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 1xpnA18 GLN 96 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 1xpnA18 PRO 97 HA -0.31 0.03 0.37 -0.51 4.44 4.03 1xpnA18 PRO 97 HB2 -0.03 0.00 0.11 -0.04 2.28 2.32 1xpnA18 PRO 97 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 1xpnA18 PRO 97 HG2 -0.09 0.01 0.06 -0.04 2.03 1.97 1xpnA18 PRO 97 HG3 -0.49 0.04 0.06 -0.04 2.03 1.60 1xpnA18 PRO 97 HD2 -0.02 0.07 0.15 -0.04 3.68 3.84 1xpnA18 PRO 97 HD3 -0.04 0.17 0.17 -0.04 3.65 3.91 1xpnA18 PRO 98 HA 0.06 0.09 0.34 -0.51 4.44 4.42 1xpnA18 PRO 98 HB2 0.08 -0.03 -0.17 -0.04 2.28 2.12 1xpnA18 PRO 98 HB3 0.06 0.01 0.06 -0.04 2.02 2.11 1xpnA18 PRO 98 HG2 0.15 -0.03 -0.03 -0.04 2.03 2.08 1xpnA18 PRO 98 HG3 0.13 0.12 0.05 -0.04 2.03 2.28 1xpnA18 PRO 98 HD2 0.25 0.01 0.12 -0.04 3.68 4.01 1xpnA18 PRO 98 HD3 0.08 0.20 0.17 -0.04 3.65 4.06 1xpnA18 VAL 99 H 0.03 0.12 0.06 -0.55 8.24 7.90 1xpnA18 VAL 99 HA 0.01 0.15 0.53 -0.75 4.13 4.06 1xpnA18 VAL 99 HB 0.00 -0.05 0.20 -0.04 2.12 2.23 1xpnA18 VAL 99 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1xpnA18 VAL 99 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 1xpnA18 LEU 100 H 0.01 0.48 0.15 -0.55 8.37 8.47 1xpnA18 LEU 100 HA 0.12 -0.00 0.44 -0.75 4.35 4.15 1xpnA18 LEU 100 HB2 -0.02 0.04 0.02 -0.04 1.64 1.64 1xpnA18 LEU 100 HB3 0.10 -0.06 0.01 -0.04 1.64 1.65 1xpnA18 LEU 100 HG 0.00 0.15 -0.08 -0.04 1.64 1.67 1xpnA18 LEU 100 HD13 -0.42 -0.00 -0.03 -0.04 0.93 0.43 1xpnA18 LEU 100 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 1xpnA18 ASP 101 H 0.08 0.05 0.13 -0.55 8.40 8.11 1xpnA18 ASP 101 HA -0.13 0.18 0.37 -0.75 4.63 4.30 1xpnA18 ASP 101 HB2 -0.35 -0.06 0.13 -0.04 2.71 2.40 1xpnA18 ASP 101 HB3 -0.26 -0.05 0.06 -0.04 2.70 2.41 1xpnA18 PRO 102 HA -0.06 0.13 0.31 -0.51 4.44 4.31 1xpnA18 PRO 102 HB2 -0.06 0.02 -0.03 -0.04 2.28 2.17 1xpnA18 PRO 102 HB3 -0.05 0.08 0.11 -0.04 2.02 2.12 1xpnA18 PRO 102 HG2 -0.06 0.04 0.07 -0.04 2.03 2.04 1xpnA18 PRO 102 HG3 -0.05 0.11 0.09 -0.04 2.03 2.14 1xpnA18 PRO 102 HD2 -0.12 0.06 0.18 -0.04 3.68 3.76 1xpnA18 PRO 102 HD3 -0.10 0.20 0.22 -0.04 3.65 3.93 1xpnA18 ARG 103 H -0.18 0.04 -0.64 -0.55 8.46 7.12 1xpnA18 ARG 103 HA -0.04 0.12 0.41 -0.75 4.34 4.08 1xpnA18 ARG 103 HB2 -0.21 -0.01 0.05 -0.04 1.90 1.68 1xpnA18 ARG 103 HB3 -0.67 -0.02 -0.00 -0.04 1.80 1.07 1xpnA18 ARG 103 HG2 -0.19 -0.06 -0.03 -0.04 1.67 1.35 1xpnA18 ARG 103 HG3 0.04 0.06 -0.11 -0.04 1.67 1.62 1xpnA18 ARG 103 HD2 0.36 0.08 -0.03 -0.04 3.22 3.59 1xpnA18 ARG 103 HD3 0.15 0.02 0.06 -0.04 3.22 3.40 1xpnA18 ARG 104 H -0.25 0.42 -0.15 -0.55 8.46 7.93 1xpnA18 ARG 104 HA 0.17 0.06 0.46 -0.75 4.34 4.27 1xpnA18 ARG 104 HB2 0.14 0.02 0.05 -0.04 1.90 2.08 1xpnA18 ARG 104 HB3 0.06 -0.06 0.08 -0.04 1.80 1.83 1xpnA18 ARG 104 HG2 -0.05 0.32 -0.03 -0.04 1.67 1.87 1xpnA18 ARG 104 HG3 -0.01 0.06 -0.20 -0.04 1.67 1.48 1xpnA18 ARG 104 HD2 -0.01 0.01 -0.11 -0.04 3.22 3.07 1xpnA18 ARG 104 HD3 0.00 -0.08 -0.06 -0.04 3.22 3.05 1xpnA18 ALA 105 H -0.03 0.13 -0.42 -0.55 8.40 7.52 1xpnA18 ALA 105 HA 0.01 0.06 0.26 -0.75 4.34 3.91 1xpnA18 ALA 105 HB3 -0.02 0.03 0.09 -0.04 1.41 1.46 1xpnA18 THR 106 H -0.01 0.16 -0.69 -0.55 8.28 7.20 1xpnA18 THR 106 HA -0.09 0.12 0.77 -0.75 4.39 4.44 1xpnA18 THR 106 HB -0.31 0.09 0.16 -0.04 4.32 4.22 1xpnA18 THR 106 HG23 -0.31 -0.02 -0.02 -0.04 1.22 0.84 1xpnA18 TYR 107 H 0.15 0.23 0.12 -0.55 8.29 8.24 1xpnA18 TYR 107 HA 0.07 0.12 0.41 -0.75 4.56 4.39 1xpnA18 TYR 107 HB2 0.17 -0.08 0.14 -0.04 3.06 3.25 1xpnA18 TYR 107 HB3 0.12 -0.03 0.07 -0.04 2.98 3.10 1xpnA18 TYR 107 HD2 0.06 0.10 0.04 -0.04 7.15 7.31 1xpnA18 TYR 107 HE2 0.03 -0.03 0.02 -0.04 6.85 6.83 1xpnA18 VAL 108 H 0.16 0.57 0.07 -0.55 8.24 8.49 1xpnA18 VAL 108 HA 0.12 0.31 0.70 -0.75 4.13 4.50 1xpnA18 VAL 108 HB 0.07 0.08 0.05 -0.04 2.12 2.28 1xpnA18 VAL 108 HG13 0.06 -0.04 -0.32 -0.04 0.97 0.63 1xpnA18 VAL 108 HG23 0.13 -0.07 0.06 -0.04 0.95 1.03 1xpnA18 ARG 109 H 0.07 0.35 0.34 -0.55 8.46 8.66 1xpnA18 ARG 109 HA 0.10 0.18 0.97 -0.75 4.34 4.83 1xpnA18 ARG 109 HB2 0.11 0.13 0.02 -0.04 1.90 2.11 1xpnA18 ARG 109 HB3 0.13 -0.07 0.15 -0.04 1.80 1.98 1xpnA18 ARG 109 HG2 0.33 0.03 -0.18 -0.04 1.67 1.81 1xpnA18 ARG 109 HG3 0.13 0.00 0.07 -0.04 1.67 1.84 1xpnA18 ARG 109 HD2 0.15 0.06 0.02 -0.04 3.22 3.41 1xpnA18 ARG 109 HD3 0.38 -0.05 0.00 -0.04 3.22 3.50 1xpnA18 GLU 110 H 0.10 0.19 0.17 -0.55 8.60 8.52 1xpnA18 GLU 110 HA 0.14 0.31 1.00 -0.75 4.29 5.00 1xpnA18 GLU 110 HB2 0.04 -0.04 -0.08 -0.04 2.09 1.97 1xpnA18 GLU 110 HB3 0.05 -0.02 -0.09 -0.04 1.99 1.89 1xpnA18 GLU 110 HG2 0.04 -0.02 -0.10 -0.04 2.34 2.22 1xpnA18 GLU 110 HG3 0.06 -0.03 -0.27 -0.04 2.34 2.06 1xpnA18 ALA 111 H 0.09 0.76 0.33 -0.55 8.40 9.03 1xpnA18 ALA 111 HA -0.05 0.14 0.90 -0.75 4.34 4.56 1xpnA18 ALA 111 HB3 -0.30 0.01 -0.01 -0.04 1.41 1.07 1xpnA18 THR 112 H -0.02 0.16 0.10 -0.55 8.28 7.97 1xpnA18 THR 112 HA 0.00 0.27 0.75 -0.75 4.39 4.66 1xpnA18 THR 112 HB 0.00 -0.04 0.10 -0.04 4.32 4.34 1xpnA18 THR 112 HG23 0.01 0.04 -0.19 -0.04 1.22 1.05 1xpnA18 THR 113 H 0.03 0.76 0.26 -0.55 8.28 8.78 1xpnA18 THR 113 HA 0.13 0.15 0.36 -0.75 4.39 4.27 1xpnA18 THR 113 HB 0.13 -0.05 0.01 -0.04 4.32 4.37 1xpnA18 THR 113 HG23 0.17 0.03 -0.17 -0.04 1.22 1.21 1xpnA18 ASP 114 H 0.07 0.72 0.44 -0.55 8.40 9.07 1xpnA18 ASP 114 HA 0.02 0.14 0.60 -0.75 4.63 4.64 1xpnA18 ASP 114 HB2 0.01 0.12 0.20 -0.04 2.71 3.01 1xpnA18 ASP 114 HB3 0.02 -0.01 0.19 -0.04 2.70 2.85 1xpnA18 GLN 115 H 0.01 0.17 0.21 -0.55 8.47 8.31 1xpnA18 GLN 115 HA 0.01 0.07 0.36 -0.75 4.36 4.05 1xpnA18 GLN 115 HB2 0.00 0.02 0.20 -0.04 2.15 2.33 1xpnA18 GLN 115 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 1xpnA18 GLN 115 HG2 -0.00 0.02 0.03 -0.04 2.40 2.41 1xpnA18 GLN 115 HG3 -0.00 0.02 -0.00 -0.04 2.39 2.37 1xpnA18 GLN 115 HE21 0.00 0.01 0.03 -0.04 6.97 6.98 1xpnA18 GLN 115 HE22 -0.00 0.01 0.04 -0.04 7.69 7.70 1xpnA18 ASN 116 H 0.01 0.03 -0.30 -0.55 8.53 7.71 1xpnA18 ASN 116 HA -0.01 0.16 0.53 -0.75 4.76 4.68 1xpnA18 ASN 116 HB2 -0.02 0.05 0.10 -0.04 2.88 2.96 1xpnA18 ASN 116 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.71 1xpnA18 ASN 116 HD21 -0.01 0.03 -0.10 -0.04 7.03 6.91 1xpnA18 ASN 116 HD22 -0.01 -0.08 -0.03 -0.04 7.74 7.58 1xpnA18 GLY 117 H 0.03 0.51 -0.58 -0.55 8.43 7.85 1xpnA18 GLY 117 HA2 0.09 0.22 0.22 -0.51 4.01 4.03 1xpnA18 GLY 117 HA3 0.08 0.11 0.44 -0.51 4.01 4.13 1xpnA18 ARG 118 H 0.07 0.07 0.09 -0.55 8.46 8.14 1xpnA18 ARG 118 HA 0.01 0.26 1.10 -0.75 4.34 4.96 1xpnA18 ARG 118 HB2 -0.01 0.06 -0.23 -0.04 1.90 1.68 1xpnA18 ARG 118 HB3 -0.00 -0.15 -0.01 -0.04 1.80 1.59 1xpnA18 ARG 118 HG2 -0.07 -0.05 -0.16 -0.04 1.67 1.34 1xpnA18 ARG 118 HG3 -0.14 0.32 0.12 -0.04 1.67 1.93 1xpnA18 ARG 118 HD2 -0.04 -0.08 -0.09 -0.04 3.22 2.98 1xpnA18 ARG 118 HD3 -0.06 -0.01 -0.10 -0.04 3.22 3.01 1xpnA18 PHE 119 H -0.37 0.86 0.37 -0.55 8.34 8.64 1xpnA18 PHE 119 HA -0.08 0.10 0.74 -0.75 4.62 4.63 1xpnA18 PHE 119 HB2 -0.17 0.05 -0.05 -0.04 3.15 2.94 1xpnA18 PHE 119 HB3 -0.02 0.02 -0.26 -0.04 3.06 2.77 1xpnA18 PHE 119 HD2 0.13 0.00 -0.33 -0.04 7.28 7.04 1xpnA18 PHE 119 HE2 0.18 0.01 -0.21 -0.04 7.38 7.32 1xpnA18 PHE 119 HZ 0.11 0.01 -0.16 -0.04 7.32 7.24 1xpnA18 ASP 120 H -0.11 0.22 0.18 -0.55 8.40 8.15 1xpnA18 ASP 120 HA -0.05 0.31 1.14 -0.75 4.63 5.27 1xpnA18 ASP 120 HB2 -0.07 -0.03 0.05 -0.04 2.71 2.61 1xpnA18 ASP 120 HB3 -0.03 0.06 0.03 -0.04 2.70 2.71 1xpnA18 PHE 121 H 0.15 0.70 0.39 -0.55 8.34 9.02 1xpnA18 PHE 121 HA 0.05 0.19 0.84 -0.75 4.62 4.94 1xpnA18 PHE 121 HB2 0.04 -0.08 0.06 -0.04 3.15 3.13 1xpnA18 PHE 121 HB3 0.01 0.11 -0.00 -0.04 3.06 3.13 1xpnA18 PHE 121 HD2 0.15 -0.00 -0.12 -0.04 7.28 7.26 1xpnA18 PHE 121 HE2 0.08 -0.01 -0.26 -0.04 7.38 7.15 1xpnA18 PHE 121 HZ -0.02 0.08 -0.18 -0.04 7.32 7.16 1xpnA18 ASP 122 H 0.19 0.31 0.17 -0.55 8.40 8.53 1xpnA18 ASP 122 HA 0.09 0.24 0.71 -0.75 4.63 4.91 1xpnA18 ASP 122 HB2 0.07 -0.05 0.07 -0.04 2.71 2.77 1xpnA18 ASP 122 HB3 0.06 0.01 -0.22 -0.04 2.70 2.51 1xpnA18 HIS 123 H 0.11 0.10 -0.05 -0.55 8.41 8.02 1xpnA18 HIS 123 HA 0.02 0.28 0.29 -0.75 4.63 4.47 1xpnA18 HIS 123 HB2 0.03 -0.12 -0.10 -0.04 3.26 3.02 1xpnA18 HIS 123 HB3 0.03 0.18 0.17 -0.04 3.20 3.54 1xpnA18 HIS 123 HD2 0.03 0.05 0.14 -0.04 6.97 7.15 1xpnA18 HIS 123 HE1 0.02 -0.09 0.02 -0.04 7.75 7.65 1xpnA18 ILE 124 H -0.01 0.11 -0.28 -0.55 8.25 7.52 1xpnA18 ILE 124 HA -0.07 0.35 0.84 -0.75 4.18 4.55 1xpnA18 ILE 124 HB -0.09 -0.04 -0.05 -0.04 1.89 1.67 1xpnA18 ILE 124 HG12 -0.08 0.11 -0.20 -0.04 1.49 1.28 1xpnA18 ILE 124 HG13 0.03 -0.02 -0.59 -0.04 1.21 0.59 1xpnA18 ILE 124 HG23 -0.41 0.08 -0.13 -0.04 0.93 0.43 1xpnA18 ILE 124 HD13 -0.19 -0.04 -0.16 -0.04 0.88 0.45 1xpnA18 PRO 125 HA -0.01 -0.11 0.65 -0.51 4.44 4.46 1xpnA18 PRO 125 HB2 0.10 0.05 -0.05 -0.04 2.28 2.33 1xpnA18 PRO 125 HB3 0.01 -0.02 0.18 -0.04 2.02 2.16 1xpnA18 PRO 125 HG2 0.07 0.29 0.11 -0.04 2.03 2.47 1xpnA18 PRO 125 HG3 -0.02 0.26 -0.14 -0.04 2.03 2.09 1xpnA18 PRO 125 HD2 0.06 0.04 0.12 -0.04 3.68 3.86 1xpnA18 PRO 125 HD3 -0.04 0.34 0.07 -0.04 3.65 3.98 1xpnA18 ASN 126 H 0.03 0.04 0.15 -0.55 8.53 8.20 1xpnA18 ASN 126 HA 0.09 0.22 0.52 -0.75 4.76 4.83 1xpnA18 ASN 126 HB2 0.02 0.14 0.10 -0.04 2.88 3.09 1xpnA18 ASN 126 HB3 0.02 -0.13 -0.05 -0.04 2.79 2.59 1xpnA18 ASN 126 HD21 -0.00 0.14 0.04 -0.04 7.03 7.17 1xpnA18 ASN 126 HD22 -0.01 -0.07 0.01 -0.04 7.74 7.63 1xpnA18 GLY 127 H 0.08 0.47 0.21 -0.55 8.43 8.64 1xpnA18 GLY 127 HA2 -0.08 -0.04 0.23 -0.51 4.01 3.61 1xpnA18 GLY 127 HA3 -0.18 0.19 0.60 -0.51 4.01 4.11 1xpnA18 THR 128 H -0.28 0.14 0.11 -0.55 8.28 7.70 1xpnA18 THR 128 HA -0.12 0.13 0.78 -0.75 4.39 4.43 1xpnA18 THR 128 HB -0.28 0.04 -0.12 -0.04 4.32 3.92 1xpnA18 THR 128 HG23 -0.10 -0.01 -0.10 -0.04 1.22 0.96 1xpnA18 TYR 129 H -0.02 0.72 0.28 -0.55 8.29 8.72 1xpnA18 TYR 129 HA -0.30 0.12 0.95 -0.75 4.56 4.57 1xpnA18 TYR 129 HB2 -0.11 0.02 0.03 -0.04 3.06 2.95 1xpnA18 TYR 129 HB3 -0.12 0.05 -0.04 -0.04 2.98 2.83 1xpnA18 TYR 129 HD2 -0.09 0.04 -0.16 -0.04 7.15 6.90 1xpnA18 TYR 129 HE2 -0.05 0.05 -0.18 -0.04 6.85 6.63 1xpnA18 TYR 130 H 0.01 0.65 0.19 -0.55 8.29 8.59 1xpnA18 TYR 130 HA 0.05 0.23 0.97 -0.75 4.56 5.06 1xpnA18 TYR 130 HB2 0.05 -0.04 0.10 -0.04 3.06 3.12 1xpnA18 TYR 130 HB3 0.10 0.02 -0.10 -0.04 2.98 2.95 1xpnA18 TYR 130 HD2 -0.02 0.05 -0.26 -0.04 7.15 6.87 1xpnA18 TYR 130 HE2 -0.36 -0.06 -0.09 -0.04 6.85 6.29 1xpnA18 ILE 131 H 0.16 0.58 0.25 -0.55 8.25 8.69 1xpnA18 ILE 131 HA 0.04 0.34 1.07 -0.75 4.18 4.88 1xpnA18 ILE 131 HB 0.10 -0.03 0.17 -0.04 1.89 2.08 1xpnA18 ILE 131 HG12 -0.09 0.08 -0.10 -0.04 1.49 1.33 1xpnA18 ILE 131 HG13 0.02 -0.03 -0.14 -0.04 1.21 1.01 1xpnA18 ILE 131 HG23 0.06 -0.00 -0.21 -0.04 0.93 0.74 1xpnA18 ILE 131 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.82 1xpnA18 SER 132 H 0.06 0.82 0.31 -0.55 8.46 9.10 1xpnA18 SER 132 HA 0.08 0.24 0.97 -0.75 4.49 5.03 1xpnA18 SER 132 HB2 0.11 -0.04 -0.16 -0.04 3.95 3.83 1xpnA18 SER 132 HB3 0.07 -0.04 0.06 -0.04 3.93 3.98 1xpnA18 SER 133 H 0.05 0.75 0.21 -0.55 8.46 8.92 1xpnA18 SER 133 HA 0.00 0.26 1.04 -0.75 4.49 5.04 1xpnA18 SER 133 HB2 -0.05 -0.02 -0.14 -0.04 3.95 3.69 1xpnA18 SER 133 HB3 0.04 -0.01 0.09 -0.04 3.93 4.00 1xpnA18 GLU 134 H 0.03 0.32 0.13 -0.55 8.60 8.53 1xpnA18 GLU 134 HA 0.04 0.27 1.04 -0.75 4.29 4.88 1xpnA18 GLU 134 HB2 0.02 -0.01 -0.01 -0.04 2.09 2.05 1xpnA18 GLU 134 HB3 0.03 -0.00 0.01 -0.04 1.99 1.98 1xpnA18 GLU 134 HG2 0.03 0.05 0.14 -0.04 2.34 2.51 1xpnA18 GLU 134 HG3 0.03 -0.04 0.24 -0.04 2.34 2.53 1xpnA18 LEU 135 H 0.07 0.57 0.24 -0.55 8.37 8.70 1xpnA18 LEU 135 HA 0.14 0.16 0.95 -0.75 4.35 4.85 1xpnA18 LEU 135 HB2 0.17 0.04 -0.15 -0.04 1.64 1.66 1xpnA18 LEU 135 HB3 0.27 -0.03 0.13 -0.04 1.64 1.97 1xpnA18 LEU 135 HG 0.74 -0.08 -0.28 -0.04 1.64 1.98 1xpnA18 LEU 135 HD13 0.19 -0.01 -0.10 -0.04 0.93 0.96 1xpnA18 LEU 135 HD23 0.21 -0.00 -0.21 -0.04 0.89 0.84 1xpnA18 THR 136 H 0.10 0.27 0.04 -0.55 8.28 8.14 1xpnA18 THR 136 HA -0.23 0.26 1.09 -0.75 4.39 4.76 1xpnA18 THR 136 HB -0.08 0.05 -0.05 -0.04 4.32 4.20 1xpnA18 THR 136 HG23 -0.08 0.00 -0.19 -0.04 1.22 0.92 1xpnA18 TRP 137 H -0.56 0.56 0.22 -0.55 7.97 7.64 1xpnA18 TRP 137 HA 0.01 0.25 0.91 -0.75 4.62 5.04 1xpnA18 TRP 137 HB2 0.02 -0.02 0.05 -0.04 3.23 3.24 1xpnA18 TRP 137 HB3 0.02 0.03 -0.17 -0.04 3.23 3.07 1xpnA18 TRP 137 HD1 0.02 0.04 -0.45 -0.04 7.22 6.78 1xpnA18 TRP 137 HE1 0.02 -0.12 -0.09 -0.04 10.20 9.97 1xpnA18 TRP 137 HE3 0.03 -0.01 -0.37 -0.04 7.59 7.19 1xpnA18 TRP 137 HZ2 0.02 -0.16 -0.12 -0.04 7.44 7.15 1xpnA18 TRP 137 HZ3 0.03 0.09 -0.08 -0.04 7.13 7.12 1xpnA18 TRP 137 HH2 0.02 -0.02 -0.22 -0.04 7.19 6.94 1xpnA18 SER 138 H 0.30 0.19 0.12 -0.55 8.46 8.51 1xpnA18 SER 138 HA 0.04 0.40 1.13 -0.75 4.49 5.31 1xpnA18 SER 138 HB2 0.06 0.01 -0.09 -0.04 3.95 3.89 1xpnA18 SER 138 HB3 0.04 0.04 -0.12 -0.04 3.93 3.86 1xpnA18 ALA 139 H 0.11 0.61 0.28 -0.55 8.40 8.86 1xpnA18 ALA 139 HA 0.15 0.20 0.94 -0.75 4.34 4.88 1xpnA18 ALA 139 HB3 0.25 -0.01 -0.03 -0.04 1.41 1.58 1xpnA18 GLN 140 H 0.07 0.17 0.10 -0.55 8.47 8.26 1xpnA18 GLN 140 HA 0.04 0.15 0.52 -0.75 4.36 4.32 1xpnA18 GLN 140 HB2 0.03 -0.01 0.13 -0.04 2.15 2.26 1xpnA18 GLN 140 HB3 0.03 0.09 -0.21 -0.04 2.02 1.89 1xpnA18 GLN 140 HG2 0.04 0.01 -0.19 -0.04 2.40 2.21 1xpnA18 GLN 140 HG3 0.04 -0.01 -0.00 -0.04 2.39 2.37 1xpnA18 GLN 140 HE21 0.02 -0.03 0.00 -0.04 6.97 6.93 1xpnA18 GLN 140 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 1xpnA18 SER 141 H 0.03 0.86 0.25 -0.55 8.46 9.06 1xpnA18 SER 141 HA 0.03 0.12 0.83 -0.75 4.49 4.71 1xpnA18 SER 141 HB2 0.03 -0.03 0.11 -0.04 3.95 4.02 1xpnA18 SER 141 HB3 0.02 0.03 0.32 -0.04 3.93 4.26 1xpnA18 ASP 142 H 0.02 0.38 -0.15 -0.55 8.40 8.10 1xpnA18 ASP 142 HA 0.01 0.07 0.34 -0.75 4.63 4.30 1xpnA18 ASP 142 HB2 0.01 0.01 -0.05 -0.04 2.71 2.64 1xpnA18 ASP 142 HB3 0.01 0.10 0.20 -0.04 2.70 2.97 1xpnA18 GLY 143 H 0.01 0.37 0.37 -0.55 8.43 8.64 1xpnA18 GLY 143 HA2 0.01 0.21 0.81 -0.51 4.01 4.52 1xpnA18 GLY 143 HA3 0.01 0.01 0.28 -0.51 4.01 3.80 1xpnA18 LYS 144 H 0.01 0.45 -0.01 -0.55 8.42 8.33 1xpnA18 LYS 144 HA 0.01 0.20 0.92 -0.75 4.32 4.68 1xpnA18 LYS 144 HB2 0.00 0.01 0.03 -0.04 1.87 1.87 1xpnA18 LYS 144 HB3 0.01 0.01 0.21 -0.04 1.79 1.97 1xpnA18 LYS 144 HG2 -0.00 -0.01 -0.39 -0.04 1.46 1.02 1xpnA18 LYS 144 HG3 -0.00 0.04 -0.03 -0.04 1.46 1.43 1xpnA18 LYS 144 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 1xpnA18 LYS 144 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1xpnA18 LYS 144 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1xpnA18 LYS 144 HE3 -0.01 -0.00 -0.07 -0.04 2.99 2.86 1xpnA18 THR 145 H 0.01 0.23 0.06 -0.55 8.28 8.03 1xpnA18 THR 145 HA 0.03 0.17 0.68 -0.75 4.39 4.51 1xpnA18 THR 145 HB 0.01 0.00 0.14 -0.04 4.32 4.44 1xpnA18 THR 145 HG23 0.03 0.00 -0.25 -0.04 1.22 0.97 1xpnA18 ILE 146 H 0.02 0.52 0.39 -0.55 8.25 8.63 1xpnA18 ILE 146 HA -0.02 0.16 0.67 -0.75 4.18 4.23 1xpnA18 ILE 146 HB -0.04 0.01 0.01 -0.04 1.89 1.83 1xpnA18 ILE 146 HG12 0.03 0.15 0.12 -0.04 1.49 1.75 1xpnA18 ILE 146 HG13 -0.00 -0.14 -0.13 -0.04 1.21 0.90 1xpnA18 ILE 146 HG23 -0.01 0.03 -0.06 -0.04 0.93 0.86 1xpnA18 ILE 146 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.79 1xpnA18 THR 147 H -0.07 0.18 0.12 -0.55 8.28 7.95 1xpnA18 THR 147 HA -0.16 0.39 1.13 -0.75 4.39 5.00 1xpnA18 THR 147 HB -0.11 -0.03 0.18 -0.04 4.32 4.32 1xpnA18 THR 147 HG23 -0.14 0.02 -0.12 -0.04 1.22 0.93 1xpnA18 GLU 148 H -0.53 0.29 0.16 -0.55 8.60 7.98 1xpnA18 GLU 148 HA -0.38 0.15 0.78 -0.75 4.29 4.09 1xpnA18 GLU 148 HB2 -1.38 -0.01 0.00 -0.04 2.09 0.67 1xpnA18 GLU 148 HB3 -0.39 -0.04 0.12 -0.04 1.99 1.64 1xpnA18 GLU 148 HG2 -0.06 0.07 -0.02 -0.04 2.34 2.28 1xpnA18 GLU 148 HG3 -0.06 0.05 -0.08 -0.04 2.34 2.21 1xpnA18 GLY 149 H -0.49 0.08 0.20 -0.55 8.43 7.67 1xpnA18 GLY 149 HA2 -0.40 -0.01 0.33 -0.51 4.01 3.42 1xpnA18 GLY 149 HA3 -0.76 0.40 1.03 -0.51 4.01 4.17 1xpnA18 GLY 150 H -0.13 0.62 0.18 -0.55 8.43 8.55 1xpnA18 GLY 150 HA2 -0.08 0.04 0.23 -0.51 4.01 3.70 1xpnA18 GLY 150 HA3 -0.07 0.11 0.82 -0.51 4.01 4.35 1xpnA18 THR 151 H -0.01 0.70 0.15 -0.55 8.28 8.57 1xpnA18 THR 151 HA 0.03 0.18 0.99 -0.75 4.39 4.83 1xpnA18 THR 151 HB 0.03 0.01 0.19 -0.04 4.32 4.51 1xpnA18 THR 151 HG23 0.05 -0.01 -0.23 -0.04 1.22 0.99 1xpnA18 VAL 152 H 0.04 0.63 0.19 -0.55 8.24 8.56 1xpnA18 VAL 152 HA 0.03 0.08 0.78 -0.75 4.13 4.27 1xpnA18 VAL 152 HB 0.05 -0.07 -0.09 -0.04 2.12 1.97 1xpnA18 VAL 152 HG13 0.07 0.03 0.07 -0.04 0.97 1.11 1xpnA18 VAL 152 HG23 0.05 0.01 -0.16 -0.04 0.95 0.81 1xpnA18 THR 153 H 0.05 0.18 0.13 -0.55 8.28 8.09 1xpnA18 THR 153 HA 0.10 0.39 1.10 -0.75 4.39 5.23 1xpnA18 THR 153 HB 0.09 -0.10 -0.30 -0.04 4.32 3.97 1xpnA18 THR 153 HG23 0.21 -0.02 -0.39 -0.04 1.22 0.98 1xpnA18 LYS 154 H 0.13 0.74 0.27 -0.55 8.42 9.01 1xpnA18 LYS 154 HA 0.14 0.16 0.93 -0.75 4.32 4.79 1xpnA18 LYS 154 HB2 0.11 0.02 0.07 -0.04 1.87 2.03 1xpnA18 LYS 154 HB3 0.10 0.00 -0.13 -0.04 1.79 1.73 1xpnA18 LYS 154 HG2 0.08 0.03 -0.02 -0.04 1.46 1.51 1xpnA18 LYS 154 HG3 0.08 -0.01 -0.19 -0.04 1.46 1.30 1xpnA18 LYS 154 HD2 0.09 -0.06 -0.06 -0.04 1.69 1.61 1xpnA18 LYS 154 HD3 0.07 -0.04 -0.05 -0.04 1.68 1.62 1xpnA18 LYS 154 HE2 0.04 0.24 0.10 -0.04 2.99 3.33 1xpnA18 LYS 154 HE3 0.03 -0.01 0.04 -0.04 2.99 3.01 1xpnA18 LEU 155 H 0.15 0.18 0.11 -0.55 8.37 8.27 1xpnA18 LEU 155 HA 0.13 0.22 0.84 -0.75 4.35 4.78 1xpnA18 LEU 155 HB2 0.17 0.02 0.06 -0.04 1.64 1.85 1xpnA18 LEU 155 HB3 0.09 -0.01 0.20 -0.04 1.64 1.88 1xpnA18 LEU 155 HG -0.03 -0.04 -0.22 -0.04 1.64 1.31 1xpnA18 LEU 155 HD13 -0.21 0.04 -0.17 -0.04 0.93 0.56 1xpnA18 LEU 155 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.81 1xpnA18 VAL 156 H 0.05 0.69 0.28 -0.55 8.24 8.71 1xpnA18 VAL 156 HA 0.05 0.10 0.75 -0.75 4.13 4.28 1xpnA18 VAL 156 HB 0.06 0.02 0.09 -0.04 2.12 2.25 1xpnA18 VAL 156 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 1xpnA18 VAL 156 HG23 0.09 0.03 -0.16 -0.04 0.95 0.87 1xpnA18 THR 157 H 0.03 0.23 0.12 -0.55 8.28 8.11 1xpnA18 THR 157 HA 0.02 0.24 0.90 -0.75 4.39 4.79 1xpnA18 THR 157 HB -0.03 -0.01 -0.05 -0.04 4.32 4.20 1xpnA18 THR 157 HG23 0.01 0.01 0.13 -0.04 1.22 1.32 1xpnA18 VAL 158 H 0.13 0.67 0.20 -0.55 8.24 8.69 1xpnA18 VAL 158 HA 0.04 0.08 0.79 -0.75 4.13 4.28 1xpnA18 VAL 158 HB 0.12 0.07 0.20 -0.04 2.12 2.47 1xpnA18 VAL 158 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1xpnA18 VAL 158 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 1xpnA18 SER 159 H 0.02 0.38 0.02 -0.55 8.46 8.34 1xpnA18 SER 159 HA 0.01 0.06 0.43 -0.75 4.49 4.23 1xpnA18 SER 159 HB2 0.00 0.02 0.02 -0.04 3.95 3.96 1xpnA18 SER 159 HB3 0.01 -0.00 0.08 -0.04 3.93 3.98 1xpnA18 GLY 160 H 0.02 0.12 -0.05 -0.55 8.43 7.97 1xpnA18 GLY 160 HA2 0.01 0.23 0.92 -0.51 4.01 4.65 1xpnA18 GLY 160 HA3 0.01 -0.00 0.23 -0.51 4.01 3.74 1xpnA18 SER 161 H 0.01 0.16 0.10 -0.55 8.46 8.17 1xpnA18 SER 161 HA 0.01 0.14 0.31 -0.75 4.49 4.19 1xpnA18 SER 161 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 1xpnA18 SER 161 HB3 0.00 -0.05 0.02 -0.04 3.93 3.86 1xpnA18 GLN 162 H 0.01 -0.09 -0.69 -0.55 8.47 7.15 1xpnA18 GLN 162 HA 0.01 0.18 0.74 -0.75 4.36 4.54 1xpnA18 GLN 162 HB2 0.01 -0.03 -0.07 -0.04 2.15 2.02 1xpnA18 GLN 162 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 1xpnA18 GLN 162 HG2 0.01 0.05 -0.03 -0.04 2.40 2.39 1xpnA18 GLN 162 HG3 0.01 -0.14 -0.06 -0.04 2.39 2.15 1xpnA18 GLN 162 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1xpnA18 GLN 162 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 1xpnA18 PRO 163 HA 0.02 0.21 0.55 -0.51 4.44 4.71 1xpnA18 PRO 163 HB2 0.01 -0.03 0.13 -0.04 2.28 2.34 1xpnA18 PRO 163 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1xpnA18 PRO 163 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 1xpnA18 PRO 163 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1xpnA18 PRO 163 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 1xpnA18 PRO 163 HD3 0.01 0.16 0.25 -0.04 3.65 4.03 1xpnA18 GLN 164 H 0.02 0.81 0.45 -0.55 8.47 9.20 1xpnA18 GLN 164 HA 0.02 0.07 0.79 -0.75 4.36 4.48 1xpnA18 GLN 164 HB2 0.03 -0.05 0.16 -0.04 2.15 2.25 1xpnA18 GLN 164 HB3 0.03 -0.01 -0.00 -0.04 2.02 1.99 1xpnA18 GLN 164 HG2 0.02 0.27 0.11 -0.04 2.40 2.76 1xpnA18 GLN 164 HG3 0.02 -0.09 0.03 -0.04 2.39 2.31 1xpnA18 GLN 164 HE21 0.01 0.42 -0.02 -0.04 6.97 7.34 1xpnA18 GLN 164 HE22 0.01 -0.16 -0.07 -0.04 7.69 7.44 1xpnA18 LYS 165 H 0.01 0.21 0.15 -0.55 8.42 8.24 1xpnA18 LYS 165 HA -0.01 0.19 0.86 -0.75 4.32 4.61 1xpnA18 LYS 165 HB2 -0.00 -0.00 0.07 -0.04 1.87 1.89 1xpnA18 LYS 165 HB3 0.01 -0.03 0.16 -0.04 1.79 1.89 1xpnA18 LYS 165 HG2 0.01 -0.03 -0.24 -0.04 1.46 1.16 1xpnA18 LYS 165 HG3 -0.02 0.06 -0.00 -0.04 1.46 1.46 1xpnA18 LYS 165 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1xpnA18 LYS 165 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 1xpnA18 LYS 165 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 1xpnA18 LYS 165 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 1xpnA18 VAL 166 H -0.02 0.79 0.26 -0.55 8.24 8.72 1xpnA18 VAL 166 HA 0.04 0.14 0.93 -0.75 4.13 4.48 1xpnA18 VAL 166 HB 0.07 -0.04 -0.02 -0.04 2.12 2.10 1xpnA18 VAL 166 HG13 0.10 -0.00 -0.27 -0.04 0.97 0.76 1xpnA18 VAL 166 HG23 0.06 0.03 -0.31 -0.04 0.95 0.69 1xpnA18 LEU 167 H 0.04 0.18 0.08 -0.55 8.37 8.13 1xpnA18 LEU 167 HA 0.08 0.14 0.87 -0.75 4.35 4.69 1xpnA18 LEU 167 HB2 0.04 -0.04 0.17 -0.04 1.64 1.77 1xpnA18 LEU 167 HB3 0.06 0.06 -0.01 -0.04 1.64 1.71 1xpnA18 LEU 167 HG 0.07 -0.02 -0.03 -0.04 1.64 1.62 1xpnA18 LEU 167 HD13 0.15 -0.00 -0.01 -0.04 0.93 1.02 1xpnA18 LEU 167 HD23 0.19 0.01 -0.04 -0.04 0.89 1.00 1xpnA18 LEU 168 H 0.09 0.54 0.15 -0.55 8.37 8.61 1xpnA18 LEU 168 HA 0.09 0.08 0.51 -0.75 4.35 4.28 1xpnA18 LEU 168 HB2 0.40 -0.01 -0.10 -0.04 1.64 1.88 1xpnA18 LEU 168 HB3 0.22 -0.09 0.13 -0.04 1.64 1.86 1xpnA18 LEU 168 HG 0.22 -0.02 -0.12 -0.04 1.64 1.68 1xpnA18 LEU 168 HD13 0.10 0.03 -0.11 -0.04 0.93 0.90 1xpnA18 LEU 168 HD23 0.29 0.01 -0.15 -0.04 0.89 1.00 1xpnA18 THR 169 H -0.04 0.37 0.21 -0.55 8.28 8.27 1xpnA18 THR 169 HA -0.11 0.09 0.49 -0.75 4.39 4.11 1xpnA18 THR 169 HB -0.80 0.20 -0.16 -0.04 4.32 3.52 1xpnA18 THR 169 HG23 -0.18 0.02 -0.12 -0.04 1.22 0.90 1xpnA18 ARG 170 H -0.06 0.10 0.10 -0.55 8.46 8.04 1xpnA18 ARG 170 HA 0.01 0.23 0.65 -0.75 4.34 4.48 1xpnA18 ARG 170 HB2 0.01 0.00 0.13 -0.04 1.90 2.01 1xpnA18 ARG 170 HB3 0.02 0.05 0.10 -0.04 1.80 1.92 1xpnA18 ARG 170 HG2 0.03 0.06 -0.03 -0.04 1.67 1.69 1xpnA18 ARG 170 HG3 0.03 -0.11 0.04 -0.04 1.67 1.60 1xpnA18 ARG 170 HD2 0.03 0.02 0.03 -0.04 3.22 3.26 1xpnA18 ARG 170 HD3 0.05 0.00 0.02 -0.04 3.22 3.24