============================================================================= 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 -44.980 -35.313 -14.211 -99.200 -91.000 HIS 5 0.900 -39.443 -39.196 -18.443 -99.200 -91.000 HIS 6 0.900 -41.039 -30.666 -19.545 -99.200 -91.000 HIS 7 0.900 -38.127 -33.662 -28.320 -99.200 -91.000 HIS 8 0.900 -33.182 -37.483 -25.693 -99.200 -91.000 HIS 9 0.900 -32.032 -31.590 -19.808 -99.200 -91.000 HIS 19 0.900 -24.856 -15.254 -29.375 -99.200 -91.000 PHE 30 1.000 -15.236 -22.771 -9.629 -99.200 -91.000 HIS 33 0.900 -9.490 -28.905 -12.615 -99.200 -91.000 TYR 35 0.840 -4.214 -20.662 -12.295 -99.200 -91.000 TYR 51 0.840 16.459 -2.501 -17.680 -99.200 -91.000 TYR 75 0.840 -9.698 -18.630 -12.554 -99.200 -91.000 TYR 79 0.840 -6.675 -10.605 -11.869 -99.200 -91.000 TYR 80 0.840 -2.945 -11.534 -16.671 -99.200 -91.000 PHE 83 1.000 -6.831 -5.504 -11.679 -99.200 -91.000 TYR 107 0.840 -0.526 -24.777 -9.888 -99.200 -91.000 PHE 119 1.000 12.972 -10.938 -12.210 -99.200 -91.000 PHE 121 1.000 11.619 -16.532 -9.942 -99.200 -91.000 HIS 123 0.900 14.878 -27.657 -10.230 -99.200 -91.000 TYR 129 0.840 5.698 -20.254 -17.236 -99.200 -91.000 TYR 130 0.840 0.136 -13.081 -19.563 -99.200 -91.000 TRP 137 1.040 8.747 6.499 -10.721 -99.200 -91.000 TRP6 137 1.020 8.841 4.610 -12.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xpnA15 GLY 1 HA2 0.03 -0.00 0.12 -0.51 4.01 3.65 1xpnA15 GLY 1 HA3 0.03 -0.06 0.17 -0.51 4.01 3.64 1xpnA15 SER 2 H 0.07 0.16 -0.01 -0.55 8.46 8.14 1xpnA15 SER 2 HA 0.07 0.18 0.95 -0.75 4.49 4.95 1xpnA15 SER 2 HB2 0.23 0.02 0.17 -0.04 3.95 4.32 1xpnA15 SER 2 HB3 0.15 0.01 0.06 -0.04 3.93 4.10 1xpnA15 SER 3 H 0.10 0.30 -0.05 -0.55 8.46 8.27 1xpnA15 SER 3 HA 0.07 0.15 0.37 -0.75 4.49 4.33 1xpnA15 SER 3 HB2 0.05 0.02 0.03 -0.04 3.95 4.00 1xpnA15 SER 3 HB3 -0.01 0.01 0.12 -0.04 3.93 4.00 1xpnA15 HIS 4 H 0.15 0.04 -0.46 -0.55 8.41 7.60 1xpnA15 HIS 4 HA -0.14 0.13 0.62 -0.75 4.63 4.48 1xpnA15 HIS 4 HB2 -0.16 -0.01 0.09 -0.04 3.26 3.14 1xpnA15 HIS 4 HB3 -0.15 0.01 0.16 -0.04 3.20 3.17 1xpnA15 HIS 4 HD2 -0.04 -0.08 -0.07 -0.04 6.97 6.73 1xpnA15 HIS 4 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.68 1xpnA15 HIS 5 H -0.05 0.64 -0.55 -0.55 8.41 7.90 1xpnA15 HIS 5 HA 0.06 0.06 0.57 -0.75 4.63 4.56 1xpnA15 HIS 5 HB2 0.02 0.06 -0.01 -0.04 3.26 3.29 1xpnA15 HIS 5 HB3 0.03 -0.01 -0.13 -0.04 3.20 3.05 1xpnA15 HIS 5 HD2 0.02 -0.06 0.02 -0.04 6.97 6.90 1xpnA15 HIS 5 HE1 0.02 -0.06 -0.03 -0.04 7.75 7.63 1xpnA15 HIS 6 H 0.26 0.16 -0.05 -0.55 8.41 8.23 1xpnA15 HIS 6 HA 0.08 0.14 0.48 -0.75 4.63 4.58 1xpnA15 HIS 6 HB2 0.09 -0.02 0.15 -0.04 3.26 3.45 1xpnA15 HIS 6 HB3 0.08 0.03 0.09 -0.04 3.20 3.36 1xpnA15 HIS 6 HD2 -0.00 0.00 -0.07 -0.04 6.97 6.85 1xpnA15 HIS 6 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.66 1xpnA15 HIS 7 H 0.16 0.49 0.19 -0.55 8.41 8.70 1xpnA15 HIS 7 HA 0.08 0.04 0.38 -0.75 4.63 4.37 1xpnA15 HIS 7 HB2 0.08 -0.03 -0.08 -0.04 3.26 3.19 1xpnA15 HIS 7 HB3 0.11 0.10 0.06 -0.04 3.20 3.43 1xpnA15 HIS 7 HD2 0.04 -0.01 0.02 -0.04 6.97 6.97 1xpnA15 HIS 7 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 1xpnA15 HIS 8 H 0.19 0.50 0.35 -0.55 8.41 8.90 1xpnA15 HIS 8 HA -0.01 -0.00 0.37 -0.75 4.63 4.23 1xpnA15 HIS 8 HB2 -0.33 0.18 -0.16 -0.04 3.26 2.92 1xpnA15 HIS 8 HB3 -0.32 -0.04 -0.02 -0.04 3.20 2.77 1xpnA15 HIS 8 HD2 -0.06 -0.07 -0.31 -0.04 6.97 6.48 1xpnA15 HIS 8 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.62 1xpnA15 HIS 9 H -0.15 0.15 0.03 -0.55 8.41 7.89 1xpnA15 HIS 9 HA -0.00 0.17 0.79 -0.75 4.63 4.83 1xpnA15 HIS 9 HB2 -0.00 -0.01 0.07 -0.04 3.26 3.28 1xpnA15 HIS 9 HB3 -0.07 -0.01 0.19 -0.04 3.20 3.26 1xpnA15 HIS 9 HD2 -0.03 -0.03 -0.12 -0.04 6.97 6.74 1xpnA15 HIS 9 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 1xpnA15 SER 10 H -0.13 0.32 0.21 -0.55 8.46 8.32 1xpnA15 SER 10 HA -0.06 0.19 0.83 -0.75 4.49 4.69 1xpnA15 SER 10 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 1xpnA15 SER 10 HB3 0.16 0.03 -0.10 -0.04 3.93 3.98 1xpnA15 SER 11 H -0.03 0.18 0.10 -0.55 8.46 8.16 1xpnA15 SER 11 HA -0.09 0.16 0.93 -0.75 4.49 4.73 1xpnA15 SER 11 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.92 1xpnA15 SER 11 HB3 -0.03 0.04 0.01 -0.04 3.93 3.90 1xpnA15 GLY 12 H -0.04 0.23 -0.02 -0.55 8.43 8.05 1xpnA15 GLY 12 HA2 -0.01 0.13 0.57 -0.51 4.01 4.18 1xpnA15 GLY 12 HA3 -0.01 0.05 0.30 -0.51 4.01 3.83 1xpnA15 LEU 13 H -0.01 0.17 0.02 -0.55 8.37 7.99 1xpnA15 LEU 13 HA -0.02 0.11 0.68 -0.75 4.35 4.37 1xpnA15 LEU 13 HB2 -0.01 0.01 0.13 -0.04 1.64 1.74 1xpnA15 LEU 13 HB3 -0.01 0.01 -0.05 -0.04 1.64 1.55 1xpnA15 LEU 13 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 1xpnA15 LEU 13 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 1xpnA15 LEU 13 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1xpnA15 VAL 14 H -0.03 0.20 0.12 -0.55 8.24 7.98 1xpnA15 VAL 14 HA -0.04 0.22 0.87 -0.75 4.13 4.42 1xpnA15 VAL 14 HB -0.05 0.13 -0.09 -0.04 2.12 2.06 1xpnA15 VAL 14 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 1xpnA15 VAL 14 HG23 -0.04 -0.01 -0.00 -0.04 0.95 0.86 1xpnA15 PRO 15 HA -0.19 0.01 0.38 -0.51 4.44 4.13 1xpnA15 PRO 15 HB2 -0.05 0.05 0.04 -0.04 2.28 2.28 1xpnA15 PRO 15 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 1xpnA15 PRO 15 HG2 -0.04 -0.05 0.14 -0.04 2.03 2.05 1xpnA15 PRO 15 HG3 -0.02 0.09 0.10 -0.04 2.03 2.15 1xpnA15 PRO 15 HD2 -0.04 0.13 0.27 -0.04 3.68 4.00 1xpnA15 PRO 15 HD3 -0.03 0.24 0.10 -0.04 3.65 3.91 1xpnA15 ARG 16 H -0.10 0.16 -0.02 -0.55 8.46 7.94 1xpnA15 ARG 16 HA -0.17 0.07 0.64 -0.75 4.34 4.13 1xpnA15 ARG 16 HB2 -0.01 0.00 0.09 -0.04 1.90 1.94 1xpnA15 ARG 16 HB3 -0.03 0.01 0.15 -0.04 1.80 1.89 1xpnA15 ARG 16 HG2 0.01 0.01 -0.01 -0.04 1.67 1.64 1xpnA15 ARG 16 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 1xpnA15 ARG 16 HD2 0.00 0.00 -0.05 -0.04 3.22 3.13 1xpnA15 ARG 16 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1xpnA15 GLY 17 H -0.13 0.18 0.15 -0.55 8.43 8.07 1xpnA15 GLY 17 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1xpnA15 GLY 17 HA3 -0.05 0.19 0.73 -0.51 4.01 4.37 1xpnA15 SER 18 H -0.21 0.25 0.01 -0.55 8.46 7.96 1xpnA15 SER 18 HA -0.01 0.16 0.67 -0.75 4.49 4.56 1xpnA15 SER 18 HB2 -0.02 -0.04 -0.00 -0.04 3.95 3.85 1xpnA15 SER 18 HB3 -0.03 0.09 -0.13 -0.04 3.93 3.81 1xpnA15 HIS 19 H -0.21 0.24 0.23 -0.55 8.41 8.12 1xpnA15 HIS 19 HA 0.00 -0.03 0.38 -0.75 4.63 4.22 1xpnA15 HIS 19 HB2 0.00 0.22 0.36 -0.04 3.26 3.80 1xpnA15 HIS 19 HB3 0.00 0.00 0.19 -0.04 3.20 3.36 1xpnA15 HIS 19 HD2 0.00 -0.01 -0.08 -0.04 6.97 6.84 1xpnA15 HIS 19 HE1 0.00 -0.05 -0.08 -0.04 7.75 7.57 1xpnA15 MET 20 H 0.03 -0.01 -0.00 -0.55 8.47 7.94 1xpnA15 MET 20 HA 0.03 0.22 0.46 -0.75 4.52 4.48 1xpnA15 MET 20 HB2 0.01 0.01 -0.00 -0.04 2.15 2.12 1xpnA15 MET 20 HB3 0.01 -0.15 0.17 -0.04 2.03 2.02 1xpnA15 MET 20 HG2 0.01 -0.02 -0.01 -0.04 2.63 2.57 1xpnA15 MET 20 HG3 0.01 0.00 -0.18 -0.04 2.56 2.35 1xpnA15 MET 20 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1xpnA15 ALA 21 H 0.02 -0.02 0.09 -0.55 8.40 7.95 1xpnA15 ALA 21 HA 0.02 0.05 0.32 -0.75 4.34 3.97 1xpnA15 ALA 21 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1xpnA15 SER 22 H 0.02 0.07 0.17 -0.55 8.46 8.17 1xpnA15 SER 22 HA 0.02 0.13 0.59 -0.75 4.49 4.48 1xpnA15 SER 22 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 1xpnA15 SER 22 HB3 0.01 0.01 0.01 -0.04 3.93 3.93 1xpnA15 ASN 23 H 0.02 0.21 0.14 -0.55 8.53 8.35 1xpnA15 ASN 23 HA 0.03 0.20 0.87 -0.75 4.76 5.11 1xpnA15 ASN 23 HB2 0.03 -0.01 -0.12 -0.04 2.88 2.74 1xpnA15 ASN 23 HB3 0.03 -0.03 0.03 -0.04 2.79 2.77 1xpnA15 ASN 23 HD21 0.03 -0.12 -0.31 -0.04 7.03 6.59 1xpnA15 ASN 23 HD22 0.04 0.44 0.11 -0.04 7.74 8.29 1xpnA15 PRO 24 HA 0.02 -0.04 0.42 -0.51 4.44 4.33 1xpnA15 PRO 24 HB2 0.04 0.07 0.07 -0.04 2.28 2.42 1xpnA15 PRO 24 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 1xpnA15 PRO 24 HG2 0.06 0.17 0.07 -0.04 2.03 2.29 1xpnA15 PRO 24 HG3 0.06 -0.00 0.07 -0.04 2.03 2.11 1xpnA15 PRO 24 HD2 0.04 0.12 0.23 -0.04 3.68 4.03 1xpnA15 PRO 24 HD3 0.03 0.12 0.11 -0.04 3.65 3.87 1xpnA15 ASN 25 H 0.01 0.14 0.22 -0.55 8.53 8.36 1xpnA15 ASN 25 HA 0.01 0.20 0.68 -0.75 4.76 4.90 1xpnA15 ASN 25 HB2 -0.00 0.01 0.10 -0.04 2.88 2.95 1xpnA15 ASN 25 HB3 0.00 0.06 0.06 -0.04 2.79 2.88 1xpnA15 ASN 25 HD21 -0.01 0.03 -0.14 -0.04 7.03 6.87 1xpnA15 ASN 25 HD22 -0.01 -0.00 -0.08 -0.04 7.74 7.60 1xpnA15 ASP 26 H 0.01 -0.05 -0.12 -0.55 8.40 7.70 1xpnA15 ASP 26 HA -0.00 0.16 0.56 -0.75 4.63 4.60 1xpnA15 ASP 26 HB2 0.01 -0.01 0.09 -0.04 2.71 2.75 1xpnA15 ASP 26 HB3 0.02 -0.06 0.05 -0.04 2.70 2.67 1xpnA15 LEU 27 H 0.02 0.08 -0.18 -0.55 8.37 7.75 1xpnA15 LEU 27 HA -0.03 0.13 0.48 -0.75 4.35 4.18 1xpnA15 LEU 27 HB2 0.01 -0.06 0.02 -0.04 1.64 1.56 1xpnA15 LEU 27 HB3 -0.12 0.08 0.02 -0.04 1.64 1.58 1xpnA15 LEU 27 HG 0.00 -0.03 -0.36 -0.04 1.64 1.21 1xpnA15 LEU 27 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.61 1xpnA15 LEU 27 HD23 -0.10 0.05 0.08 -0.04 0.89 0.88 1xpnA15 PRO 28 HA 0.03 0.21 0.22 -0.51 4.44 4.39 1xpnA15 PRO 28 HB2 0.05 -0.00 -0.02 -0.04 2.28 2.27 1xpnA15 PRO 28 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 1xpnA15 PRO 28 HG2 0.03 -0.02 0.14 -0.04 2.03 2.15 1xpnA15 PRO 28 HG3 0.03 -0.13 0.04 -0.04 2.03 1.93 1xpnA15 PRO 28 HD2 -0.07 0.38 0.26 -0.04 3.68 4.20 1xpnA15 PRO 28 HD3 0.00 0.06 0.08 -0.04 3.65 3.75 1xpnA15 ASP 29 H 0.07 0.22 -0.17 -0.55 8.40 7.98 1xpnA15 ASP 29 HA 0.13 0.14 0.58 -0.75 4.63 4.72 1xpnA15 ASP 29 HB2 0.08 0.05 -0.36 -0.04 2.71 2.44 1xpnA15 ASP 29 HB3 0.13 0.00 -0.10 -0.04 2.70 2.69 1xpnA15 PHE 30 H 0.26 0.12 0.15 -0.55 8.34 8.32 1xpnA15 PHE 30 HA 0.23 0.16 0.63 -0.75 4.62 4.89 1xpnA15 PHE 30 HB2 0.09 0.03 0.08 -0.04 3.15 3.31 1xpnA15 PHE 30 HB3 0.07 0.01 0.17 -0.04 3.06 3.27 1xpnA15 PHE 30 HD2 0.09 0.02 -0.02 -0.04 7.28 7.33 1xpnA15 PHE 30 HE2 0.07 0.01 -0.02 -0.04 7.38 7.40 1xpnA15 PHE 30 HZ 0.05 0.00 -0.01 -0.04 7.32 7.32 1xpnA15 PRO 31 HA -0.04 0.00 0.42 -0.51 4.44 4.32 1xpnA15 PRO 31 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.23 1xpnA15 PRO 31 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1xpnA15 PRO 31 HG2 0.07 0.03 0.09 -0.04 2.03 2.18 1xpnA15 PRO 31 HG3 0.07 0.09 0.10 -0.04 2.03 2.25 1xpnA15 PRO 31 HD2 0.21 -0.14 0.25 -0.04 3.68 3.96 1xpnA15 PRO 31 HD3 0.30 0.17 0.18 -0.04 3.65 4.26 1xpnA15 GLU 32 H -0.13 0.18 0.22 -0.55 8.60 8.32 1xpnA15 GLU 32 HA -0.21 0.20 0.82 -0.75 4.29 4.35 1xpnA15 GLU 32 HB2 -0.14 -0.03 0.21 -0.04 2.09 2.10 1xpnA15 GLU 32 HB3 -1.58 0.14 0.05 -0.04 1.99 0.55 1xpnA15 GLU 32 HG2 -0.54 -0.03 0.07 -0.04 2.34 1.81 1xpnA15 GLU 32 HG3 -0.55 0.12 0.14 -0.04 2.34 2.00 1xpnA15 HIS 33 H 0.15 0.16 -0.18 -0.55 8.41 8.00 1xpnA15 HIS 33 HA -0.04 0.11 0.26 -0.75 4.63 4.20 1xpnA15 HIS 33 HB2 -0.04 0.01 0.02 -0.04 3.26 3.22 1xpnA15 HIS 33 HB3 -0.03 0.09 0.04 -0.04 3.20 3.26 1xpnA15 HIS 33 HD2 -0.08 -0.23 0.08 -0.04 6.97 6.70 1xpnA15 HIS 33 HE1 0.01 0.04 0.01 -0.04 7.75 7.77 1xpnA15 GLU 34 H -0.05 0.04 -0.67 -0.55 8.60 7.37 1xpnA15 GLU 34 HA -0.07 0.12 0.45 -0.75 4.29 4.03 1xpnA15 GLU 34 HB2 -0.19 0.07 -0.05 -0.04 2.09 1.88 1xpnA15 GLU 34 HB3 -0.09 0.03 0.05 -0.04 1.99 1.93 1xpnA15 GLU 34 HG2 -0.22 0.04 -0.18 -0.04 2.34 1.94 1xpnA15 GLU 34 HG3 -0.14 -0.09 -0.10 -0.04 2.34 1.97 1xpnA15 TYR 35 H -0.15 0.61 -0.18 -0.55 8.29 8.01 1xpnA15 TYR 35 HA -0.35 0.10 0.52 -0.75 4.56 4.09 1xpnA15 TYR 35 HB2 -0.33 0.03 0.09 -0.04 3.06 2.81 1xpnA15 TYR 35 HB3 -0.94 0.05 -0.03 -0.04 2.98 2.02 1xpnA15 TYR 35 HD2 -0.25 0.07 0.11 -0.04 7.15 7.05 1xpnA15 TYR 35 HE2 -0.17 0.00 0.08 -0.04 6.85 6.72 1xpnA15 ALA 36 H -0.13 0.28 -0.36 -0.55 8.40 7.64 1xpnA15 ALA 36 HA -0.10 0.17 0.29 -0.75 4.34 3.94 1xpnA15 ALA 36 HB3 -0.01 0.00 0.08 -0.04 1.41 1.45 1xpnA15 ALA 37 H -0.12 0.19 -0.83 -0.55 8.40 7.10 1xpnA15 ALA 37 HA -0.02 0.04 0.53 -0.75 4.34 4.14 1xpnA15 ALA 37 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 1xpnA15 THR 38 H -0.10 0.28 -0.21 -0.55 8.28 7.70 1xpnA15 THR 38 HA 0.04 0.04 0.73 -0.75 4.39 4.45 1xpnA15 THR 38 HB 0.16 0.11 0.02 -0.04 4.32 4.56 1xpnA15 THR 38 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1xpnA15 GLN 39 H 0.07 0.12 0.16 -0.55 8.47 8.27 1xpnA15 GLN 39 HA 0.12 0.20 0.75 -0.75 4.36 4.68 1xpnA15 GLN 39 HB2 0.06 0.04 0.14 -0.04 2.15 2.35 1xpnA15 GLN 39 HB3 0.06 -0.21 0.22 -0.04 2.02 2.05 1xpnA15 GLN 39 HG2 0.05 0.13 -0.08 -0.04 2.40 2.46 1xpnA15 GLN 39 HG3 0.04 -0.04 0.04 -0.04 2.39 2.39 1xpnA15 GLN 39 HE21 0.10 0.09 -0.46 -0.04 6.97 6.65 1xpnA15 GLN 39 HE22 0.11 -0.06 -0.05 -0.04 7.69 7.65 1xpnA15 GLN 40 H 0.07 0.09 0.14 -0.55 8.47 8.22 1xpnA15 GLN 40 HA 0.08 0.34 0.83 -0.75 4.36 4.86 1xpnA15 GLN 40 HB2 0.04 -0.02 0.06 -0.04 2.15 2.19 1xpnA15 GLN 40 HB3 0.03 -0.07 0.07 -0.04 2.02 2.01 1xpnA15 GLN 40 HG2 0.00 -0.05 0.08 -0.04 2.40 2.38 1xpnA15 GLN 40 HG3 0.04 0.04 0.21 -0.04 2.39 2.64 1xpnA15 GLN 40 HE21 0.07 0.36 0.25 -0.04 6.97 7.60 1xpnA15 GLN 40 HE22 0.03 -0.04 0.07 -0.04 7.69 7.71 1xpnA15 VAL 41 H 0.07 -0.02 -0.17 -0.55 8.24 7.57 1xpnA15 VAL 41 HA 0.12 0.14 0.78 -0.75 4.13 4.43 1xpnA15 VAL 41 HB 0.05 -0.01 0.12 -0.04 2.12 2.23 1xpnA15 VAL 41 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.86 1xpnA15 VAL 41 HG23 0.05 -0.01 0.00 -0.04 0.95 0.95 1xpnA15 GLY 42 H 0.07 0.32 0.07 -0.55 8.43 8.34 1xpnA15 GLY 42 HA2 0.01 0.00 0.22 -0.51 4.01 3.73 1xpnA15 GLY 42 HA3 0.03 0.14 -0.32 -0.51 4.01 3.34 1xpnA15 GLY 43 H -0.02 0.16 0.06 -0.55 8.43 8.09 1xpnA15 GLY 43 HA2 -0.14 0.17 0.91 -0.51 4.01 4.44 1xpnA15 GLY 43 HA3 -0.07 0.05 0.35 -0.51 4.01 3.82 1xpnA15 GLY 44 H -0.01 0.43 -0.03 -0.55 8.43 8.28 1xpnA15 GLY 44 HA2 0.00 0.03 0.58 -0.51 4.01 4.11 1xpnA15 GLY 44 HA3 0.01 0.16 0.26 -0.51 4.01 3.92 1xpnA15 VAL 45 H 0.00 0.32 0.14 -0.55 8.24 8.15 1xpnA15 VAL 45 HA 0.03 0.28 0.97 -0.75 4.13 4.66 1xpnA15 VAL 45 HB 0.00 -0.10 0.11 -0.04 2.12 2.09 1xpnA15 VAL 45 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 1xpnA15 VAL 45 HG23 -0.01 0.05 -0.06 -0.04 0.95 0.89 1xpnA15 ILE 46 H 0.08 0.65 0.27 -0.55 8.25 8.70 1xpnA15 ILE 46 HA 0.03 0.32 1.04 -0.75 4.18 4.81 1xpnA15 ILE 46 HB 0.19 -0.06 0.10 -0.04 1.89 2.08 1xpnA15 ILE 46 HG12 0.03 0.01 -0.19 -0.04 1.49 1.29 1xpnA15 ILE 46 HG13 0.03 0.03 -0.39 -0.04 1.21 0.83 1xpnA15 ILE 46 HG23 0.09 -0.01 -0.23 -0.04 0.93 0.74 1xpnA15 ILE 46 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.63 1xpnA15 ASN 47 H -0.02 0.83 0.31 -0.55 8.53 9.10 1xpnA15 ASN 47 HA -0.11 0.16 1.04 -0.75 4.76 5.10 1xpnA15 ASN 47 HB2 -0.04 -0.04 0.12 -0.04 2.88 2.88 1xpnA15 ASN 47 HB3 -0.07 0.01 -0.00 -0.04 2.79 2.68 1xpnA15 ASN 47 HD21 -0.02 -0.01 -0.12 -0.04 7.03 6.84 1xpnA15 ASN 47 HD22 -0.02 -0.00 -0.14 -0.04 7.74 7.53 1xpnA15 GLY 48 H -0.45 0.75 0.33 -0.55 8.43 8.51 1xpnA15 GLY 48 HA2 -0.32 0.28 0.91 -0.51 4.01 4.38 1xpnA15 GLY 48 HA3 -1.42 -0.03 0.28 -0.51 4.01 2.33 1xpnA15 ASP 49 H -0.12 0.70 0.38 -0.55 8.40 8.81 1xpnA15 ASP 49 HA -0.02 0.17 1.06 -0.75 4.63 5.08 1xpnA15 ASP 49 HB2 0.07 -0.02 0.09 -0.04 2.71 2.81 1xpnA15 ASP 49 HB3 0.37 0.00 0.02 -0.04 2.70 3.04 1xpnA15 LEU 50 H 0.16 0.38 0.24 -0.55 8.37 8.61 1xpnA15 LEU 50 HA 0.13 0.21 0.87 -0.75 4.35 4.81 1xpnA15 LEU 50 HB2 0.43 -0.12 -0.03 -0.04 1.64 1.88 1xpnA15 LEU 50 HB3 0.26 0.01 0.05 -0.04 1.64 1.92 1xpnA15 LEU 50 HG 0.14 0.39 -0.08 -0.04 1.64 2.05 1xpnA15 LEU 50 HD13 0.11 -0.00 0.00 -0.04 0.93 1.00 1xpnA15 LEU 50 HD23 0.10 -0.06 -0.08 -0.04 0.89 0.82 1xpnA15 TYR 51 H -0.09 0.65 0.30 -0.55 8.29 8.59 1xpnA15 TYR 51 HA 0.02 0.35 0.49 -0.75 4.56 4.67 1xpnA15 TYR 51 HB2 -0.00 -0.13 -0.11 -0.04 3.06 2.78 1xpnA15 TYR 51 HB3 0.01 0.23 0.24 -0.04 2.98 3.42 1xpnA15 TYR 51 HD2 0.02 0.02 -0.48 -0.04 7.15 6.67 1xpnA15 TYR 51 HE2 0.01 -0.04 -0.11 -0.04 6.85 6.68 1xpnA15 LEU 52 H 0.07 0.66 0.30 -0.55 8.37 8.85 1xpnA15 LEU 52 HA 0.08 -0.02 1.07 -0.75 4.35 4.73 1xpnA15 LEU 52 HB2 0.26 -0.03 0.06 -0.04 1.64 1.90 1xpnA15 LEU 52 HB3 0.39 0.02 0.09 -0.04 1.64 2.09 1xpnA15 LEU 52 HG 0.16 0.04 -0.07 -0.04 1.64 1.73 1xpnA15 LEU 52 HD13 0.32 -0.01 0.03 -0.04 0.93 1.24 1xpnA15 LEU 52 HD23 0.07 0.03 -0.21 -0.04 0.89 0.74 1xpnA15 THR 53 H 0.18 0.66 0.21 -0.55 8.28 8.78 1xpnA15 THR 53 HA 0.08 0.32 1.03 -0.75 4.39 5.07 1xpnA15 THR 53 HB 0.12 -0.01 -0.01 -0.04 4.32 4.38 1xpnA15 THR 53 HG23 0.09 -0.03 -0.16 -0.04 1.22 1.07 1xpnA15 SER 54 H 0.06 0.62 0.33 -0.55 8.46 8.92 1xpnA15 SER 54 HA 0.57 0.10 0.70 -0.75 4.49 5.11 1xpnA15 SER 54 HB2 0.10 -0.07 0.06 -0.04 3.95 4.00 1xpnA15 SER 54 HB3 0.33 -0.04 0.10 -0.04 3.93 4.28 1xpnA15 ALA 55 H 0.19 0.16 0.18 -0.55 8.40 8.39 1xpnA15 ALA 55 HA 0.09 0.16 0.34 -0.75 4.34 4.17 1xpnA15 ALA 55 HB3 0.06 0.02 0.12 -0.04 1.41 1.58 1xpnA15 SER 56 H 0.11 -0.02 -0.39 -0.55 8.46 7.62 1xpnA15 SER 56 HA 0.05 0.15 0.44 -0.75 4.49 4.37 1xpnA15 SER 56 HB2 0.04 0.07 0.04 -0.04 3.95 4.06 1xpnA15 SER 56 HB3 0.06 -0.00 0.02 -0.04 3.93 3.96 1xpnA15 GLY 57 H 0.07 0.38 -0.68 -0.55 8.43 7.65 1xpnA15 GLY 57 HA2 0.05 0.04 0.22 -0.51 4.01 3.81 1xpnA15 GLY 57 HA3 0.03 0.12 0.49 -0.51 4.01 4.14 1xpnA15 ALA 58 H 0.04 0.22 0.07 -0.55 8.40 8.19 1xpnA15 ALA 58 HA -0.02 0.21 0.84 -0.75 4.34 4.62 1xpnA15 ALA 58 HB3 -0.05 0.01 -0.12 -0.04 1.41 1.21 1xpnA15 ILE 59 H -0.03 0.19 0.05 -0.55 8.25 7.92 1xpnA15 ILE 59 HA 0.03 0.21 0.69 -0.75 4.18 4.36 1xpnA15 ILE 59 HB -0.05 -0.03 0.15 -0.04 1.89 1.92 1xpnA15 ILE 59 HG12 0.01 -0.07 -0.08 -0.04 1.49 1.31 1xpnA15 ILE 59 HG13 -0.06 0.02 -0.04 -0.04 1.21 1.09 1xpnA15 ILE 59 HG23 -0.01 0.00 -0.24 -0.04 0.93 0.64 1xpnA15 ILE 59 HD13 0.17 0.02 -0.17 -0.04 0.88 0.86 1xpnA15 GLN 60 H -0.13 0.82 0.33 -0.55 8.47 8.94 1xpnA15 GLN 60 HA -0.18 0.08 0.89 -0.75 4.36 4.40 1xpnA15 GLN 60 HB2 -0.71 -0.03 0.01 -0.04 2.15 1.39 1xpnA15 GLN 60 HB3 -0.56 0.00 0.11 -0.04 2.02 1.53 1xpnA15 GLN 60 HG2 -0.24 -0.05 -0.20 -0.04 2.40 1.87 1xpnA15 GLN 60 HG3 -0.36 0.01 -0.02 -0.04 2.39 1.98 1xpnA15 GLN 60 HE21 -0.79 0.00 -0.08 -0.04 6.97 6.06 1xpnA15 GLN 60 HE22 -0.83 -0.03 -0.13 -0.04 7.69 6.67 1xpnA15 LYS 61 H -0.06 0.14 0.05 -0.55 8.42 8.00 1xpnA15 LYS 61 HA 0.09 0.13 0.31 -0.75 4.32 4.10 1xpnA15 LYS 61 HB2 -0.02 -0.06 0.13 -0.04 1.87 1.88 1xpnA15 LYS 61 HB3 0.02 0.01 -0.04 -0.04 1.79 1.74 1xpnA15 LYS 61 HG2 -0.02 -0.08 -0.01 -0.04 1.46 1.31 1xpnA15 LYS 61 HG3 -0.01 -0.00 -0.04 -0.04 1.46 1.37 1xpnA15 LYS 61 HD2 0.05 0.05 -0.02 -0.04 1.69 1.73 1xpnA15 LYS 61 HD3 0.12 0.27 0.22 -0.04 1.68 2.26 1xpnA15 LYS 61 HE2 -0.07 -0.15 -0.01 -0.04 2.99 2.71 1xpnA15 LYS 61 HE3 -0.03 -0.08 0.02 -0.04 2.99 2.86 1xpnA15 GLY 62 H 0.00 0.03 -0.08 -0.55 8.43 7.83 1xpnA15 GLY 62 HA2 0.04 -0.01 0.15 -0.51 4.01 3.68 1xpnA15 GLY 62 HA3 0.07 0.20 0.65 -0.51 4.01 4.43 1xpnA15 THR 63 H 0.01 0.12 -0.00 -0.55 8.28 7.86 1xpnA15 THR 63 HA 0.02 0.14 0.39 -0.75 4.39 4.19 1xpnA15 THR 63 HB 0.01 0.04 0.01 -0.04 4.32 4.34 1xpnA15 THR 63 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.15 1xpnA15 ASN 64 H 0.03 0.42 0.18 -0.55 8.53 8.61 1xpnA15 ASN 64 HA 0.02 0.22 0.32 -0.75 4.76 4.56 1xpnA15 ASN 64 HB2 0.02 0.17 0.03 -0.04 2.88 3.05 1xpnA15 ASN 64 HB3 0.02 -0.02 0.14 -0.04 2.79 2.89 1xpnA15 ASN 64 HD21 0.01 0.06 -0.41 -0.04 7.03 6.65 1xpnA15 ASN 64 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.58 1xpnA15 THR 65 H 0.03 0.22 -0.14 -0.55 8.28 7.85 1xpnA15 THR 65 HA 0.04 0.16 0.57 -0.75 4.39 4.40 1xpnA15 THR 65 HB 0.05 -0.02 -0.07 -0.04 4.32 4.23 1xpnA15 THR 65 HG23 0.06 0.05 -0.18 -0.04 1.22 1.11 1xpnA15 LYS 66 H 0.02 0.15 0.14 -0.55 8.42 8.18 1xpnA15 LYS 66 HA -0.01 0.27 0.76 -0.75 4.32 4.58 1xpnA15 LYS 66 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 1xpnA15 LYS 66 HB3 0.01 -0.05 0.17 -0.04 1.79 1.88 1xpnA15 LYS 66 HG2 -0.01 -0.01 -0.37 -0.04 1.46 1.03 1xpnA15 LYS 66 HG3 -0.00 0.04 -0.03 -0.04 1.46 1.43 1xpnA15 LYS 66 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1xpnA15 LYS 66 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.56 1xpnA15 LYS 66 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1xpnA15 LYS 66 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1xpnA15 VAL 67 H -0.06 0.78 0.36 -0.55 8.24 8.77 1xpnA15 VAL 67 HA -0.08 0.18 0.93 -0.75 4.13 4.41 1xpnA15 VAL 67 HB -0.38 -0.10 0.01 -0.04 2.12 1.62 1xpnA15 VAL 67 HG13 -0.46 0.01 -0.24 -0.04 0.97 0.24 1xpnA15 VAL 67 HG23 -0.29 0.02 -0.28 -0.04 0.95 0.37 1xpnA15 ALA 68 H -0.03 0.58 0.26 -0.55 8.40 8.67 1xpnA15 ALA 68 HA -0.02 0.26 1.07 -0.75 4.34 4.90 1xpnA15 ALA 68 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 1xpnA15 LEU 69 H -0.05 0.67 0.25 -0.55 8.37 8.69 1xpnA15 LEU 69 HA 0.01 0.19 1.04 -0.75 4.35 4.85 1xpnA15 LEU 69 HB2 -0.29 -0.04 -0.07 -0.04 1.64 1.20 1xpnA15 LEU 69 HB3 -0.26 -0.01 0.24 -0.04 1.64 1.58 1xpnA15 LEU 69 HG -0.12 0.02 -0.26 -0.04 1.64 1.24 1xpnA15 LEU 69 HD13 -0.07 0.00 -0.18 -0.04 0.93 0.65 1xpnA15 LEU 69 HD23 -0.55 -0.00 -0.09 -0.04 0.89 0.21 1xpnA15 GLU 70 H 0.16 0.79 0.28 -0.55 8.60 9.28 1xpnA15 GLU 70 HA 0.17 0.20 0.84 -0.75 4.29 4.74 1xpnA15 GLU 70 HB2 0.34 -0.04 0.05 -0.04 2.09 2.41 1xpnA15 GLU 70 HB3 0.27 0.03 0.01 -0.04 1.99 2.27 1xpnA15 GLU 70 HG2 0.10 0.04 -0.13 -0.04 2.34 2.31 1xpnA15 GLU 70 HG3 0.13 -0.03 -0.19 -0.04 2.34 2.21 1xpnA15 PRO 71 HA 0.08 0.10 0.56 -0.51 4.44 4.67 1xpnA15 PRO 71 HB2 -0.03 -0.07 0.05 -0.04 2.28 2.19 1xpnA15 PRO 71 HB3 0.02 0.10 0.07 -0.04 2.02 2.18 1xpnA15 PRO 71 HG2 0.41 -0.02 0.12 -0.04 2.03 2.49 1xpnA15 PRO 71 HG3 0.24 0.16 0.03 -0.04 2.03 2.42 1xpnA15 PRO 71 HD2 0.37 0.02 0.22 -0.04 3.68 4.26 1xpnA15 PRO 71 HD3 0.23 0.24 0.25 -0.04 3.65 4.32 1xpnA15 ALA 72 H -0.27 0.41 0.32 -0.55 8.40 8.31 1xpnA15 ALA 72 HA -0.03 0.03 0.46 -0.75 4.34 4.05 1xpnA15 ALA 72 HB3 -0.73 -0.00 -0.18 -0.04 1.41 0.46 1xpnA15 THR 73 H 0.01 0.28 0.22 -0.55 8.28 8.25 1xpnA15 THR 73 HA -0.09 0.10 0.49 -0.75 4.39 4.14 1xpnA15 THR 73 HB -0.18 0.18 -0.35 -0.04 4.32 3.93 1xpnA15 THR 73 HG23 -0.33 0.09 -0.24 -0.04 1.22 0.70 1xpnA15 SER 74 H -0.08 0.09 0.08 -0.55 8.46 8.02 1xpnA15 SER 74 HA 0.03 0.13 0.46 -0.75 4.49 4.37 1xpnA15 SER 74 HB2 -0.01 0.07 0.11 -0.04 3.95 4.08 1xpnA15 SER 74 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1xpnA15 TYR 75 H 0.09 0.17 0.09 -0.55 8.29 8.09 1xpnA15 TYR 75 HA 0.01 0.10 0.40 -0.75 4.56 4.31 1xpnA15 TYR 75 HB2 -0.07 -0.01 -0.12 -0.04 3.06 2.82 1xpnA15 TYR 75 HB3 -0.13 0.25 0.19 -0.04 2.98 3.24 1xpnA15 TYR 75 HD2 0.06 0.08 -0.07 -0.04 7.15 7.18 1xpnA15 TYR 75 HE2 -0.00 0.03 0.09 -0.04 6.85 6.92 1xpnA15 MET 76 H 0.12 0.86 -0.24 -0.55 8.47 8.65 1xpnA15 MET 76 HA -0.08 0.14 0.57 -0.75 4.52 4.40 1xpnA15 MET 76 HB2 0.30 0.14 0.06 -0.04 2.15 2.60 1xpnA15 MET 76 HB3 0.01 -0.06 0.16 -0.04 2.03 2.10 1xpnA15 MET 76 HG2 -0.04 -0.02 -0.02 -0.04 2.63 2.51 1xpnA15 MET 76 HG3 0.22 0.07 0.07 -0.04 2.56 2.88 1xpnA15 MET 76 HE3 -0.58 -0.01 -0.02 -0.04 2.10 1.45 1xpnA15 LYS 77 H 0.07 0.05 -0.77 -0.55 8.42 7.21 1xpnA15 LYS 77 HA 0.14 0.14 0.25 -0.75 4.32 4.10 1xpnA15 LYS 77 HB2 0.06 -0.06 0.03 -0.04 1.87 1.85 1xpnA15 LYS 77 HB3 0.05 0.00 0.02 -0.04 1.79 1.83 1xpnA15 LYS 77 HG2 0.05 0.05 -0.17 -0.04 1.46 1.35 1xpnA15 LYS 77 HG3 0.06 0.02 -0.02 -0.04 1.46 1.48 1xpnA15 LYS 77 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.61 1xpnA15 LYS 77 HD3 0.03 0.03 -0.06 -0.04 1.68 1.64 1xpnA15 LYS 77 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.93 1xpnA15 LYS 77 HE3 0.02 0.00 -0.04 -0.04 2.99 2.94 1xpnA15 ALA 78 H 0.04 0.15 -0.14 -0.55 8.40 7.90 1xpnA15 ALA 78 HA 0.04 0.13 0.53 -0.75 4.34 4.29 1xpnA15 ALA 78 HB3 0.01 0.06 -0.00 -0.04 1.41 1.44 1xpnA15 TYR 79 H 0.14 0.04 -0.55 -0.55 8.29 7.37 1xpnA15 TYR 79 HA 0.03 0.16 0.50 -0.75 4.56 4.49 1xpnA15 TYR 79 HB2 -0.13 -0.02 0.12 -0.04 3.06 2.99 1xpnA15 TYR 79 HB3 -0.23 0.12 0.15 -0.04 2.98 2.97 1xpnA15 TYR 79 HD2 -0.40 0.00 -0.09 -0.04 7.15 6.63 1xpnA15 TYR 79 HE2 -0.28 0.03 -0.01 -0.04 6.85 6.55 1xpnA15 TYR 80 H 0.22 0.52 -0.12 -0.55 8.29 8.36 1xpnA15 TYR 80 HA 0.06 -0.09 0.55 -0.75 4.56 4.32 1xpnA15 TYR 80 HB2 -0.02 0.12 0.03 -0.04 3.06 3.15 1xpnA15 TYR 80 HB3 -0.11 -0.03 0.06 -0.04 2.98 2.87 1xpnA15 TYR 80 HD2 -0.06 0.07 -0.00 -0.04 7.15 7.11 1xpnA15 TYR 80 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.73 1xpnA15 ALA 81 H 0.07 0.05 -0.83 -0.55 8.40 7.14 1xpnA15 ALA 81 HA 0.02 0.11 0.58 -0.75 4.34 4.29 1xpnA15 ALA 81 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 1xpnA15 LYS 82 H -0.08 0.29 -0.16 -0.55 8.42 7.92 1xpnA15 LYS 82 HA -0.24 0.05 0.54 -0.75 4.32 3.92 1xpnA15 LYS 82 HB2 -0.37 0.04 0.16 -0.04 1.87 1.66 1xpnA15 LYS 82 HB3 -0.70 -0.02 -0.02 -0.04 1.79 1.00 1xpnA15 LYS 82 HG2 -0.18 -0.06 0.04 -0.04 1.46 1.22 1xpnA15 LYS 82 HG3 -0.12 0.23 0.15 -0.04 1.46 1.67 1xpnA15 LYS 82 HD2 -0.10 -0.02 0.05 -0.04 1.69 1.58 1xpnA15 LYS 82 HD3 -0.21 0.00 0.00 -0.04 1.68 1.44 1xpnA15 LYS 82 HE2 -0.07 -0.07 0.04 -0.04 2.99 2.85 1xpnA15 LYS 82 HE3 -0.03 0.11 0.07 -0.04 2.99 3.09 1xpnA15 PHE 83 H -0.04 0.32 -0.15 -0.55 8.34 7.92 1xpnA15 PHE 83 HA -0.11 0.19 0.70 -0.75 4.62 4.64 1xpnA15 PHE 83 HB2 -0.29 -0.13 0.18 -0.04 3.15 2.88 1xpnA15 PHE 83 HB3 -0.13 0.01 0.01 -0.04 3.06 2.91 1xpnA15 PHE 83 HD2 -0.47 0.12 0.04 -0.04 7.28 6.93 1xpnA15 PHE 83 HE2 -0.34 0.01 -0.05 -0.04 7.38 6.96 1xpnA15 PHE 83 HZ -0.16 0.05 -0.30 -0.04 7.32 6.86 1xpnA15 GLY 84 H 0.15 0.04 0.08 -0.55 8.43 8.14 1xpnA15 GLY 84 HA2 0.30 -0.08 0.31 -0.51 4.01 4.03 1xpnA15 GLY 84 HA3 0.10 0.21 0.53 -0.51 4.01 4.34 1xpnA15 ASN 85 H 0.04 0.15 0.14 -0.55 8.53 8.31 1xpnA15 ASN 85 HA 0.05 0.33 0.91 -0.75 4.76 5.29 1xpnA15 ASN 85 HB2 0.03 -0.02 0.20 -0.04 2.88 3.04 1xpnA15 ASN 85 HB3 0.02 -0.00 0.27 -0.04 2.79 3.04 1xpnA15 ASN 85 HD21 0.03 0.05 0.10 -0.04 7.03 7.16 1xpnA15 ASN 85 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 1xpnA15 LEU 86 H 0.05 0.45 -0.02 -0.55 8.37 8.31 1xpnA15 LEU 86 HA -0.00 0.14 0.82 -0.75 4.35 4.56 1xpnA15 LEU 86 HB2 0.06 0.14 -0.13 -0.04 1.64 1.67 1xpnA15 LEU 86 HB3 0.09 -0.13 0.09 -0.04 1.64 1.64 1xpnA15 LEU 86 HG -0.03 -0.05 -0.05 -0.04 1.64 1.47 1xpnA15 LEU 86 HD13 -0.08 0.09 0.07 -0.04 0.93 0.96 1xpnA15 LEU 86 HD23 0.03 -0.02 -0.36 -0.04 0.89 0.50 1xpnA15 ASP 87 H -0.02 0.23 0.13 -0.55 8.40 8.19 1xpnA15 ASP 87 HA -0.05 0.17 0.46 -0.75 4.63 4.46 1xpnA15 ASP 87 HB2 -0.04 0.10 0.12 -0.04 2.71 2.85 1xpnA15 ASP 87 HB3 -0.05 -0.06 0.10 -0.04 2.70 2.65 1xpnA15 ALA 88 H -0.12 0.54 0.22 -0.55 8.40 8.49 1xpnA15 ALA 88 HA -0.06 0.11 0.39 -0.75 4.34 4.02 1xpnA15 ALA 88 HB3 -0.15 0.06 -0.13 -0.04 1.41 1.15 1xpnA15 ALA 89 H -0.07 0.04 -0.26 -0.55 8.40 7.56 1xpnA15 ALA 89 HA -0.05 0.16 0.62 -0.75 4.34 4.31 1xpnA15 ALA 89 HB3 -0.05 0.00 0.06 -0.04 1.41 1.39 1xpnA15 LYS 90 H -0.05 0.23 -0.56 -0.55 8.42 7.49 1xpnA15 LYS 90 HA -0.05 0.12 0.61 -0.75 4.32 4.24 1xpnA15 LYS 90 HB2 -0.04 0.03 0.07 -0.04 1.87 1.89 1xpnA15 LYS 90 HB3 -0.06 0.07 0.14 -0.04 1.79 1.89 1xpnA15 LYS 90 HG2 -0.04 -0.08 -0.08 -0.04 1.46 1.21 1xpnA15 LYS 90 HG3 -0.04 -0.02 0.08 -0.04 1.46 1.45 1xpnA15 LYS 90 HD2 -0.07 -0.00 0.07 -0.04 1.69 1.65 1xpnA15 LYS 90 HD3 -0.05 -0.04 0.03 -0.04 1.68 1.58 1xpnA15 LYS 90 HE2 -0.06 0.04 0.06 -0.04 2.99 2.99 1xpnA15 LYS 90 HE3 -0.10 0.02 0.11 -0.04 2.99 2.98 1xpnA15 ARG 91 H -0.04 0.15 -0.81 -0.55 8.46 7.20 1xpnA15 ARG 91 HA -0.01 0.07 0.42 -0.75 4.34 4.06 1xpnA15 ARG 91 HB2 -0.03 -0.07 0.13 -0.04 1.90 1.89 1xpnA15 ARG 91 HB3 -0.03 0.06 0.20 -0.04 1.80 1.98 1xpnA15 ARG 91 HG2 -0.02 -0.06 -0.01 -0.04 1.67 1.55 1xpnA15 ARG 91 HG3 -0.01 -0.02 -0.12 -0.04 1.67 1.48 1xpnA15 ARG 91 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 1xpnA15 ARG 91 HD3 0.03 0.08 -0.06 -0.04 3.22 3.22 1xpnA15 ASP 92 H -0.05 0.40 0.28 -0.55 8.40 8.48 1xpnA15 ASP 92 HA -0.04 0.21 0.85 -0.75 4.63 4.91 1xpnA15 ASP 92 HB2 -0.06 0.07 -0.15 -0.04 2.71 2.53 1xpnA15 ASP 92 HB3 -0.09 0.05 0.09 -0.04 2.70 2.70 1xpnA15 PRO 93 HA -0.00 0.13 0.33 -0.51 4.44 4.38 1xpnA15 PRO 93 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.20 1xpnA15 PRO 93 HB3 -0.01 0.03 0.06 -0.04 2.02 2.07 1xpnA15 PRO 93 HG2 -0.01 0.02 0.07 -0.04 2.03 2.06 1xpnA15 PRO 93 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 1xpnA15 PRO 93 HD2 -0.03 0.04 0.19 -0.04 3.68 3.85 1xpnA15 PRO 93 HD3 -0.02 0.29 0.26 -0.04 3.65 4.14 1xpnA15 ASP 94 H -0.04 0.10 -0.25 -0.55 8.40 7.66 1xpnA15 ASP 94 HA -0.03 0.12 0.41 -0.75 4.63 4.39 1xpnA15 ASP 94 HB2 -0.04 -0.02 0.03 -0.04 2.71 2.64 1xpnA15 ASP 94 HB3 -0.05 0.02 0.04 -0.04 2.70 2.67 1xpnA15 VAL 95 H -0.08 0.16 -0.60 -0.55 8.24 7.16 1xpnA15 VAL 95 HA -0.20 0.09 0.75 -0.75 4.13 4.01 1xpnA15 VAL 95 HB -0.24 0.12 0.21 -0.04 2.12 2.17 1xpnA15 VAL 95 HG13 -0.92 0.01 -0.10 -0.04 0.97 -0.08 1xpnA15 VAL 95 HG23 -0.20 -0.03 0.02 -0.04 0.95 0.71 1xpnA15 GLN 96 H -0.06 0.34 -0.13 -0.55 8.47 8.08 1xpnA15 GLN 96 HA 0.07 0.15 0.50 -0.75 4.36 4.33 1xpnA15 GLN 96 HB2 0.01 -0.07 0.03 -0.04 2.15 2.08 1xpnA15 GLN 96 HB3 0.04 0.02 -0.05 -0.04 2.02 1.98 1xpnA15 GLN 96 HG2 0.01 0.07 -0.03 -0.04 2.40 2.41 1xpnA15 GLN 96 HG3 -0.01 0.05 -0.09 -0.04 2.39 2.30 1xpnA15 GLN 96 HE21 0.01 0.03 -0.02 -0.04 6.97 6.96 1xpnA15 GLN 96 HE22 0.01 -0.07 -0.02 -0.04 7.69 7.57 1xpnA15 PRO 97 HA 0.22 0.08 0.49 -0.51 4.44 4.72 1xpnA15 PRO 97 HB2 0.08 -0.02 0.08 -0.04 2.28 2.39 1xpnA15 PRO 97 HB3 0.02 -0.00 0.09 -0.04 2.02 2.08 1xpnA15 PRO 97 HG2 0.04 -0.02 0.08 -0.04 2.03 2.09 1xpnA15 PRO 97 HG3 0.04 0.07 0.07 -0.04 2.03 2.17 1xpnA15 PRO 97 HD2 0.09 0.02 0.19 -0.04 3.68 3.94 1xpnA15 PRO 97 HD3 0.18 0.31 0.28 -0.04 3.65 4.38 1xpnA15 PRO 98 HA 0.08 0.04 0.35 -0.51 4.44 4.40 1xpnA15 PRO 98 HB2 0.12 -0.03 -0.17 -0.04 2.28 2.16 1xpnA15 PRO 98 HB3 0.07 -0.03 -0.03 -0.04 2.02 1.99 1xpnA15 PRO 98 HG2 0.18 -0.00 0.02 -0.04 2.03 2.19 1xpnA15 PRO 98 HG3 0.07 0.10 0.06 -0.04 2.03 2.22 1xpnA15 PRO 98 HD2 0.34 0.01 0.19 -0.04 3.68 4.18 1xpnA15 PRO 98 HD3 0.14 0.31 0.31 -0.04 3.65 4.38 1xpnA15 VAL 99 H 0.07 0.09 0.07 -0.55 8.24 7.92 1xpnA15 VAL 99 HA 0.07 0.12 0.48 -0.75 4.13 4.04 1xpnA15 VAL 99 HB 0.08 -0.05 0.19 -0.04 2.12 2.30 1xpnA15 VAL 99 HG13 0.07 0.00 -0.07 -0.04 0.97 0.94 1xpnA15 VAL 99 HG23 0.05 0.01 0.05 -0.04 0.95 1.01 1xpnA15 LEU 100 H 0.05 0.34 0.25 -0.55 8.37 8.46 1xpnA15 LEU 100 HA 0.16 0.09 0.68 -0.75 4.35 4.53 1xpnA15 LEU 100 HB2 -0.02 0.02 0.01 -0.04 1.64 1.60 1xpnA15 LEU 100 HB3 0.11 -0.06 0.07 -0.04 1.64 1.71 1xpnA15 LEU 100 HG -0.04 0.25 -0.08 -0.04 1.64 1.73 1xpnA15 LEU 100 HD13 -0.73 -0.01 -0.02 -0.04 0.93 0.13 1xpnA15 LEU 100 HD23 -0.21 -0.01 -0.13 -0.04 0.89 0.50 1xpnA15 ASP 101 H 0.23 0.11 0.15 -0.55 8.40 8.34 1xpnA15 ASP 101 HA 0.03 0.22 0.61 -0.75 4.63 4.73 1xpnA15 ASP 101 HB2 -0.08 0.09 0.14 -0.04 2.71 2.82 1xpnA15 ASP 101 HB3 -0.16 -0.08 0.15 -0.04 2.70 2.57 1xpnA15 PRO 102 HA -0.05 0.12 0.35 -0.51 4.44 4.35 1xpnA15 PRO 102 HB2 -0.05 0.02 -0.02 -0.04 2.28 2.19 1xpnA15 PRO 102 HB3 -0.04 0.08 0.10 -0.04 2.02 2.12 1xpnA15 PRO 102 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1xpnA15 PRO 102 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1xpnA15 PRO 102 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 1xpnA15 PRO 102 HD3 0.01 0.28 0.28 -0.04 3.65 4.19 1xpnA15 ARG 103 H -0.11 0.07 -0.54 -0.55 8.46 7.32 1xpnA15 ARG 103 HA -0.13 0.11 0.35 -0.75 4.34 3.92 1xpnA15 ARG 103 HB2 -0.18 -0.03 0.02 -0.04 1.90 1.66 1xpnA15 ARG 103 HB3 -0.08 0.05 -0.02 -0.04 1.80 1.72 1xpnA15 ARG 103 HG2 -0.07 0.06 0.01 -0.04 1.67 1.63 1xpnA15 ARG 103 HG3 -0.08 -0.03 -0.01 -0.04 1.67 1.51 1xpnA15 ARG 103 HD2 -0.08 0.03 -0.01 -0.04 3.22 3.12 1xpnA15 ARG 103 HD3 -0.11 -0.03 -0.00 -0.04 3.22 3.04 1xpnA15 ARG 104 H -0.26 0.47 -0.25 -0.55 8.46 7.86 1xpnA15 ARG 104 HA -0.65 0.06 0.48 -0.75 4.34 3.47 1xpnA15 ARG 104 HB2 -0.15 0.01 0.11 -0.04 1.90 1.83 1xpnA15 ARG 104 HB3 -0.32 -0.02 0.14 -0.04 1.80 1.56 1xpnA15 ARG 104 HG2 -0.10 0.15 0.00 -0.04 1.67 1.68 1xpnA15 ARG 104 HG3 -0.09 0.07 -0.23 -0.04 1.67 1.38 1xpnA15 ARG 104 HD2 -0.08 -0.01 -0.04 -0.04 3.22 3.05 1xpnA15 ARG 104 HD3 -0.08 -0.05 -0.02 -0.04 3.22 3.03 1xpnA15 ALA 105 H -0.12 0.28 -0.29 -0.55 8.40 7.72 1xpnA15 ALA 105 HA -0.05 0.09 0.33 -0.75 4.34 3.95 1xpnA15 ALA 105 HB3 -0.06 0.01 0.09 -0.04 1.41 1.42 1xpnA15 THR 106 H -0.13 0.15 -0.71 -0.55 8.28 7.05 1xpnA15 THR 106 HA -0.14 0.11 0.72 -0.75 4.39 4.33 1xpnA15 THR 106 HB -0.38 0.12 0.13 -0.04 4.32 4.15 1xpnA15 THR 106 HG23 -0.29 -0.02 -0.03 -0.04 1.22 0.84 1xpnA15 TYR 107 H -0.05 0.24 0.03 -0.55 8.29 7.96 1xpnA15 TYR 107 HA -0.02 0.11 0.65 -0.75 4.56 4.55 1xpnA15 TYR 107 HB2 -0.06 -0.04 0.22 -0.04 3.06 3.14 1xpnA15 TYR 107 HB3 0.07 0.00 0.08 -0.04 2.98 3.10 1xpnA15 TYR 107 HD2 -0.12 0.08 0.02 -0.04 7.15 7.09 1xpnA15 TYR 107 HE2 -0.05 -0.02 -0.04 -0.04 6.85 6.69 1xpnA15 VAL 108 H 0.05 0.63 0.18 -0.55 8.24 8.54 1xpnA15 VAL 108 HA 0.06 0.28 0.63 -0.75 4.13 4.34 1xpnA15 VAL 108 HB 0.00 -0.06 0.06 -0.04 2.12 2.08 1xpnA15 VAL 108 HG13 0.02 -0.02 -0.33 -0.04 0.97 0.60 1xpnA15 VAL 108 HG23 0.08 0.01 0.10 -0.04 0.95 1.10 1xpnA15 ARG 109 H -0.05 0.28 0.34 -0.55 8.46 8.47 1xpnA15 ARG 109 HA -0.00 0.19 0.92 -0.75 4.34 4.69 1xpnA15 ARG 109 HB2 -0.17 0.00 0.15 -0.04 1.90 1.84 1xpnA15 ARG 109 HB3 0.02 -0.01 -0.02 -0.04 1.80 1.75 1xpnA15 ARG 109 HG2 0.03 -0.04 0.05 -0.04 1.67 1.67 1xpnA15 ARG 109 HG3 -0.02 0.17 -0.13 -0.04 1.67 1.65 1xpnA15 ARG 109 HD2 -0.03 0.05 0.02 -0.04 3.22 3.22 1xpnA15 ARG 109 HD3 0.11 -0.07 0.02 -0.04 3.22 3.24 1xpnA15 GLU 110 H 0.04 0.18 0.20 -0.55 8.60 8.48 1xpnA15 GLU 110 HA 0.02 0.31 1.14 -0.75 4.29 5.01 1xpnA15 GLU 110 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 1xpnA15 GLU 110 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 1xpnA15 GLU 110 HG2 -0.00 0.01 -0.13 -0.04 2.34 2.17 1xpnA15 GLU 110 HG3 0.00 0.04 -0.18 -0.04 2.34 2.16 1xpnA15 ALA 111 H 0.03 0.85 0.42 -0.55 8.40 9.16 1xpnA15 ALA 111 HA 0.06 0.18 0.88 -0.75 4.34 4.71 1xpnA15 ALA 111 HB3 0.08 -0.01 -0.02 -0.04 1.41 1.42 1xpnA15 THR 112 H -0.01 0.19 0.08 -0.55 8.28 8.00 1xpnA15 THR 112 HA -0.01 0.42 0.83 -0.75 4.39 4.88 1xpnA15 THR 112 HB 0.01 -0.05 0.07 -0.04 4.32 4.30 1xpnA15 THR 112 HG23 0.01 0.02 -0.28 -0.04 1.22 0.92 1xpnA15 THR 113 H 0.02 0.52 0.13 -0.55 8.28 8.40 1xpnA15 THR 113 HA 0.09 0.11 0.50 -0.75 4.39 4.33 1xpnA15 THR 113 HB 0.11 -0.04 0.08 -0.04 4.32 4.43 1xpnA15 THR 113 HG23 0.23 0.03 -0.25 -0.04 1.22 1.19 1xpnA15 ASP 114 H 0.04 0.14 0.28 -0.55 8.40 8.32 1xpnA15 ASP 114 HA 0.02 0.21 0.79 -0.75 4.63 4.89 1xpnA15 ASP 114 HB2 0.01 0.15 0.21 -0.04 2.71 3.05 1xpnA15 ASP 114 HB3 0.01 -0.13 0.20 -0.04 2.70 2.74 1xpnA15 GLN 115 H 0.01 0.19 0.19 -0.55 8.47 8.32 1xpnA15 GLN 115 HA 0.01 0.07 0.37 -0.75 4.36 4.05 1xpnA15 GLN 115 HB2 0.00 0.03 0.15 -0.04 2.15 2.29 1xpnA15 GLN 115 HB3 0.00 -0.02 0.15 -0.04 2.02 2.10 1xpnA15 GLN 115 HG2 -0.01 0.04 -0.23 -0.04 2.40 2.16 1xpnA15 GLN 115 HG3 -0.01 0.00 0.06 -0.04 2.39 2.40 1xpnA15 GLN 115 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 1xpnA15 GLN 115 HE22 -0.01 0.01 0.01 -0.04 7.69 7.67 1xpnA15 ASN 116 H 0.01 -0.02 -0.34 -0.55 8.53 7.64 1xpnA15 ASN 116 HA -0.00 0.12 0.32 -0.75 4.76 4.45 1xpnA15 ASN 116 HB2 0.01 -0.04 -0.00 -0.04 2.88 2.80 1xpnA15 ASN 116 HB3 -0.00 0.07 0.04 -0.04 2.79 2.85 1xpnA15 ASN 116 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.03 1xpnA15 ASN 116 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.68 1xpnA15 GLY 117 H 0.04 0.33 -0.53 -0.55 8.43 7.72 1xpnA15 GLY 117 HA2 0.09 0.12 0.23 -0.51 4.01 3.94 1xpnA15 GLY 117 HA3 0.08 0.07 0.22 -0.51 4.01 3.87 1xpnA15 ARG 118 H 0.08 -0.02 -0.05 -0.55 8.46 7.91 1xpnA15 ARG 118 HA 0.04 0.22 0.97 -0.75 4.34 4.83 1xpnA15 ARG 118 HB2 0.00 0.13 -0.16 -0.04 1.90 1.83 1xpnA15 ARG 118 HB3 0.00 -0.14 -0.07 -0.04 1.80 1.56 1xpnA15 ARG 118 HG2 -0.07 -0.06 -0.20 -0.04 1.67 1.30 1xpnA15 ARG 118 HG3 -0.12 0.23 0.06 -0.04 1.67 1.79 1xpnA15 ARG 118 HD2 -0.03 -0.06 -0.09 -0.04 3.22 2.99 1xpnA15 ARG 118 HD3 -0.06 -0.03 -0.11 -0.04 3.22 2.98 1xpnA15 PHE 119 H -0.33 0.78 0.36 -0.55 8.34 8.60 1xpnA15 PHE 119 HA -0.09 0.11 0.76 -0.75 4.62 4.65 1xpnA15 PHE 119 HB2 -0.14 0.03 0.01 -0.04 3.15 3.01 1xpnA15 PHE 119 HB3 -0.01 -0.01 -0.20 -0.04 3.06 2.80 1xpnA15 PHE 119 HD2 0.15 -0.00 -0.29 -0.04 7.28 7.09 1xpnA15 PHE 119 HE2 0.14 0.02 -0.22 -0.04 7.38 7.28 1xpnA15 PHE 119 HZ 0.09 0.00 -0.17 -0.04 7.32 7.20 1xpnA15 ASP 120 H -0.14 0.24 0.21 -0.55 8.40 8.15 1xpnA15 ASP 120 HA -0.05 0.33 1.00 -0.75 4.63 5.15 1xpnA15 ASP 120 HB2 -0.04 0.06 0.06 -0.04 2.71 2.75 1xpnA15 ASP 120 HB3 -0.08 -0.02 -0.09 -0.04 2.70 2.47 1xpnA15 PHE 121 H 0.13 0.56 0.37 -0.55 8.34 8.84 1xpnA15 PHE 121 HA 0.05 0.15 0.86 -0.75 4.62 4.93 1xpnA15 PHE 121 HB2 0.04 -0.05 0.01 -0.04 3.15 3.11 1xpnA15 PHE 121 HB3 0.02 0.12 0.00 -0.04 3.06 3.16 1xpnA15 PHE 121 HD2 0.14 -0.01 -0.11 -0.04 7.28 7.26 1xpnA15 PHE 121 HE2 0.05 -0.01 -0.16 -0.04 7.38 7.22 1xpnA15 PHE 121 HZ -0.02 -0.01 -0.35 -0.04 7.32 6.90 1xpnA15 ASP 122 H 0.22 0.26 0.18 -0.55 8.40 8.52 1xpnA15 ASP 122 HA 0.08 0.31 0.64 -0.75 4.63 4.91 1xpnA15 ASP 122 HB2 0.04 -0.06 0.06 -0.04 2.71 2.72 1xpnA15 ASP 122 HB3 0.07 0.00 -0.18 -0.04 2.70 2.55 1xpnA15 HIS 123 H -0.03 0.08 -0.02 -0.55 8.41 7.90 1xpnA15 HIS 123 HA 0.02 0.43 0.36 -0.75 4.63 4.69 1xpnA15 HIS 123 HB2 0.04 0.06 -0.19 -0.04 3.26 3.13 1xpnA15 HIS 123 HB3 0.03 0.14 0.35 -0.04 3.20 3.68 1xpnA15 HIS 123 HD2 0.02 -0.00 0.16 -0.04 6.97 7.10 1xpnA15 HIS 123 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 1xpnA15 ILE 124 H 0.02 0.01 -0.32 -0.55 8.25 7.40 1xpnA15 ILE 124 HA 0.02 0.34 0.78 -0.75 4.18 4.57 1xpnA15 ILE 124 HB -0.05 -0.04 -0.08 -0.04 1.89 1.67 1xpnA15 ILE 124 HG12 -0.07 0.12 -0.24 -0.04 1.49 1.26 1xpnA15 ILE 124 HG13 0.04 -0.04 -0.67 -0.04 1.21 0.49 1xpnA15 ILE 124 HG23 -0.31 0.09 -0.15 -0.04 0.93 0.52 1xpnA15 ILE 124 HD13 -0.15 -0.02 -0.18 -0.04 0.88 0.48 1xpnA15 PRO 125 HA 0.06 -0.07 0.57 -0.51 4.44 4.48 1xpnA15 PRO 125 HB2 0.10 0.08 -0.02 -0.04 2.28 2.39 1xpnA15 PRO 125 HB3 0.07 0.11 0.11 -0.04 2.02 2.27 1xpnA15 PRO 125 HG2 0.23 -0.02 -0.03 -0.04 2.03 2.17 1xpnA15 PRO 125 HG3 0.11 0.15 0.04 -0.04 2.03 2.30 1xpnA15 PRO 125 HD2 0.06 0.10 0.14 -0.04 3.68 3.95 1xpnA15 PRO 125 HD3 0.08 0.16 -0.22 -0.04 3.65 3.63 1xpnA15 ASN 126 H 0.06 0.05 0.12 -0.55 8.53 8.21 1xpnA15 ASN 126 HA 0.13 0.11 0.49 -0.75 4.76 4.74 1xpnA15 ASN 126 HB2 0.04 0.34 -0.28 -0.04 2.88 2.93 1xpnA15 ASN 126 HB3 0.04 -0.22 -0.17 -0.04 2.79 2.40 1xpnA15 ASN 126 HD21 0.01 0.65 0.09 -0.04 7.03 7.74 1xpnA15 ASN 126 HD22 0.01 -0.10 0.06 -0.04 7.74 7.66 1xpnA15 GLY 127 H 0.11 0.33 0.29 -0.55 8.43 8.61 1xpnA15 GLY 127 HA2 -0.08 0.00 0.30 -0.51 4.01 3.72 1xpnA15 GLY 127 HA3 -0.18 0.12 0.49 -0.51 4.01 3.93 1xpnA15 THR 128 H -0.34 0.18 0.16 -0.55 8.28 7.73 1xpnA15 THR 128 HA -0.17 0.27 0.99 -0.75 4.39 4.72 1xpnA15 THR 128 HB -0.34 -0.01 -0.04 -0.04 4.32 3.90 1xpnA15 THR 128 HG23 -0.14 -0.01 -0.09 -0.04 1.22 0.94 1xpnA15 TYR 129 H -0.07 0.65 0.36 -0.55 8.29 8.69 1xpnA15 TYR 129 HA -0.15 -0.00 1.04 -0.75 4.56 4.69 1xpnA15 TYR 129 HB2 -0.05 -0.04 0.00 -0.04 3.06 2.93 1xpnA15 TYR 129 HB3 -0.03 0.08 -0.07 -0.04 2.98 2.91 1xpnA15 TYR 129 HD2 -0.03 0.02 -0.23 -0.04 7.15 6.87 1xpnA15 TYR 129 HE2 -0.02 0.03 -0.16 -0.04 6.85 6.66 1xpnA15 TYR 130 H 0.13 0.88 0.29 -0.55 8.29 9.04 1xpnA15 TYR 130 HA 0.02 0.27 0.99 -0.75 4.56 5.09 1xpnA15 TYR 130 HB2 0.06 0.02 0.03 -0.04 3.06 3.14 1xpnA15 TYR 130 HB3 0.04 -0.01 -0.15 -0.04 2.98 2.81 1xpnA15 TYR 130 HD2 -0.17 0.04 -0.27 -0.04 7.15 6.71 1xpnA15 TYR 130 HE2 -0.25 -0.00 -0.10 -0.04 6.85 6.46 1xpnA15 ILE 131 H 0.19 0.69 0.27 -0.55 8.25 8.85 1xpnA15 ILE 131 HA 0.10 0.38 1.14 -0.75 4.18 5.04 1xpnA15 ILE 131 HB 0.13 -0.08 0.20 -0.04 1.89 2.11 1xpnA15 ILE 131 HG12 0.08 0.07 -0.08 -0.04 1.49 1.53 1xpnA15 ILE 131 HG13 0.12 -0.02 -0.13 -0.04 1.21 1.14 1xpnA15 ILE 131 HG23 0.09 0.01 -0.18 -0.04 0.93 0.81 1xpnA15 ILE 131 HD13 0.26 -0.02 -0.13 -0.04 0.88 0.95 1xpnA15 SER 132 H 0.10 0.53 0.21 -0.55 8.46 8.75 1xpnA15 SER 132 HA 0.09 0.43 1.09 -0.75 4.49 5.34 1xpnA15 SER 132 HB2 0.08 0.01 -0.09 -0.04 3.95 3.91 1xpnA15 SER 132 HB3 0.18 -0.04 -0.12 -0.04 3.93 3.91 1xpnA15 SER 133 H 0.05 0.69 0.26 -0.55 8.46 8.92 1xpnA15 SER 133 HA 0.02 0.12 0.69 -0.75 4.49 4.56 1xpnA15 SER 133 HB2 -0.01 -0.04 -0.07 -0.04 3.95 3.78 1xpnA15 SER 133 HB3 0.04 -0.04 0.05 -0.04 3.93 3.94 1xpnA15 GLU 134 H 0.02 0.22 0.05 -0.55 8.60 8.35 1xpnA15 GLU 134 HA 0.04 0.44 0.85 -0.75 4.29 4.87 1xpnA15 GLU 134 HB2 0.02 -0.02 -0.13 -0.04 2.09 1.91 1xpnA15 GLU 134 HB3 0.02 0.00 -0.09 -0.04 1.99 1.87 1xpnA15 GLU 134 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 1xpnA15 GLU 134 HG3 0.02 -0.00 0.16 -0.04 2.34 2.47 1xpnA15 LEU 135 H 0.08 0.49 0.05 -0.55 8.37 8.45 1xpnA15 LEU 135 HA 0.13 0.17 0.91 -0.75 4.35 4.81 1xpnA15 LEU 135 HB2 0.14 0.02 -0.05 -0.04 1.64 1.71 1xpnA15 LEU 135 HB3 0.23 0.00 0.16 -0.04 1.64 1.99 1xpnA15 LEU 135 HG 0.52 -0.06 -0.23 -0.04 1.64 1.83 1xpnA15 LEU 135 HD13 0.16 -0.00 -0.09 -0.04 0.93 0.96 1xpnA15 LEU 135 HD23 0.14 -0.02 -0.13 -0.04 0.89 0.84 1xpnA15 THR 136 H 0.10 0.32 0.04 -0.55 8.28 8.20 1xpnA15 THR 136 HA -0.26 0.18 1.08 -0.75 4.39 4.64 1xpnA15 THR 136 HB -0.09 -0.10 -0.19 -0.04 4.32 3.90 1xpnA15 THR 136 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1xpnA15 TRP 137 H -0.62 0.48 0.14 -0.55 7.97 7.43 1xpnA15 TRP 137 HA 0.01 0.20 0.90 -0.75 4.62 4.98 1xpnA15 TRP 137 HB2 0.02 0.05 -0.04 -0.04 3.23 3.21 1xpnA15 TRP 137 HB3 0.02 0.04 -0.23 -0.04 3.23 3.02 1xpnA15 TRP 137 HD1 0.02 0.04 -0.45 -0.04 7.22 6.79 1xpnA15 TRP 137 HE1 0.02 -0.08 -0.05 -0.04 10.20 10.05 1xpnA15 TRP 137 HE3 0.02 -0.01 -0.43 -0.04 7.59 7.13 1xpnA15 TRP 137 HZ2 0.03 -0.07 -0.14 -0.04 7.44 7.21 1xpnA15 TRP 137 HZ3 0.03 0.11 -0.06 -0.04 7.13 7.17 1xpnA15 TRP 137 HH2 0.03 0.04 -0.22 -0.04 7.19 7.00 1xpnA15 SER 138 H 0.20 0.18 0.13 -0.55 8.46 8.42 1xpnA15 SER 138 HA 0.03 0.34 1.07 -0.75 4.49 5.17 1xpnA15 SER 138 HB2 0.05 -0.01 -0.10 -0.04 3.95 3.85 1xpnA15 SER 138 HB3 0.03 0.04 -0.04 -0.04 3.93 3.93 1xpnA15 ALA 139 H 0.10 0.93 0.31 -0.55 8.40 9.19 1xpnA15 ALA 139 HA 0.16 0.16 0.94 -0.75 4.34 4.85 1xpnA15 ALA 139 HB3 0.26 -0.01 0.02 -0.04 1.41 1.65 1xpnA15 GLN 140 H 0.07 0.22 0.04 -0.55 8.47 8.26 1xpnA15 GLN 140 HA 0.04 0.13 0.39 -0.75 4.36 4.16 1xpnA15 GLN 140 HB2 0.04 0.01 0.15 -0.04 2.15 2.30 1xpnA15 GLN 140 HB3 0.03 -0.01 -0.11 -0.04 2.02 1.89 1xpnA15 GLN 140 HG2 0.03 0.01 -0.13 -0.04 2.40 2.27 1xpnA15 GLN 140 HG3 0.05 0.02 -0.06 -0.04 2.39 2.36 1xpnA15 GLN 140 HE21 0.03 0.01 -0.05 -0.04 6.97 6.91 1xpnA15 GLN 140 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 1xpnA15 SER 141 H 0.04 0.89 0.26 -0.55 8.46 9.11 1xpnA15 SER 141 HA 0.04 0.11 0.76 -0.75 4.49 4.65 1xpnA15 SER 141 HB2 0.03 0.08 0.24 -0.04 3.95 4.27 1xpnA15 SER 141 HB3 0.04 0.01 0.05 -0.04 3.93 3.98 1xpnA15 ASP 142 H 0.02 0.27 0.15 -0.55 8.40 8.30 1xpnA15 ASP 142 HA 0.02 0.06 0.31 -0.75 4.63 4.26 1xpnA15 ASP 142 HB2 0.02 0.21 -0.02 -0.04 2.71 2.87 1xpnA15 ASP 142 HB3 0.01 0.02 0.19 -0.04 2.70 2.88 1xpnA15 GLY 143 H 0.02 0.05 -0.80 -0.55 8.43 7.16 1xpnA15 GLY 143 HA2 0.02 -0.00 0.18 -0.51 4.01 3.70 1xpnA15 GLY 143 HA3 0.01 0.24 0.80 -0.51 4.01 4.55 1xpnA15 LYS 144 H 0.02 0.50 -0.37 -0.55 8.42 8.01 1xpnA15 LYS 144 HA 0.01 0.13 0.76 -0.75 4.32 4.47 1xpnA15 LYS 144 HB2 0.02 0.15 0.22 -0.04 1.87 2.21 1xpnA15 LYS 144 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 1xpnA15 LYS 144 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 1xpnA15 LYS 144 HG3 0.01 0.01 -0.12 -0.04 1.46 1.32 1xpnA15 LYS 144 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1xpnA15 LYS 144 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 1xpnA15 LYS 144 HE2 0.01 0.05 0.05 -0.04 2.99 3.06 1xpnA15 LYS 144 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1xpnA15 THR 145 H 0.01 0.25 0.08 -0.55 8.28 8.08 1xpnA15 THR 145 HA 0.03 0.09 0.49 -0.75 4.39 4.25 1xpnA15 THR 145 HB 0.01 0.02 0.14 -0.04 4.32 4.46 1xpnA15 THR 145 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.96 1xpnA15 ILE 146 H 0.03 0.68 0.39 -0.55 8.25 8.80 1xpnA15 ILE 146 HA -0.02 0.17 0.80 -0.75 4.18 4.38 1xpnA15 ILE 146 HB -0.03 -0.01 0.03 -0.04 1.89 1.85 1xpnA15 ILE 146 HG12 0.04 0.29 0.30 -0.04 1.49 2.08 1xpnA15 ILE 146 HG13 0.03 -0.15 0.01 -0.04 1.21 1.06 1xpnA15 ILE 146 HG23 0.00 0.03 -0.06 -0.04 0.93 0.87 1xpnA15 ILE 146 HD13 0.04 -0.02 0.02 -0.04 0.88 0.88 1xpnA15 THR 147 H -0.07 0.19 0.12 -0.55 8.28 7.98 1xpnA15 THR 147 HA -0.14 0.28 1.11 -0.75 4.39 4.88 1xpnA15 THR 147 HB -0.09 -0.00 0.14 -0.04 4.32 4.33 1xpnA15 THR 147 HG23 -0.12 0.01 -0.17 -0.04 1.22 0.89 1xpnA15 GLU 148 H -0.56 0.53 0.29 -0.55 8.60 8.31 1xpnA15 GLU 148 HA -0.38 0.16 0.80 -0.75 4.29 4.11 1xpnA15 GLU 148 HB2 -1.48 0.02 0.07 -0.04 2.09 0.66 1xpnA15 GLU 148 HB3 -0.46 -0.07 0.22 -0.04 1.99 1.64 1xpnA15 GLU 148 HG2 -0.09 0.05 -0.02 -0.04 2.34 2.23 1xpnA15 GLU 148 HG3 -0.10 0.04 -0.08 -0.04 2.34 2.16 1xpnA15 GLY 149 H -0.59 0.08 0.22 -0.55 8.43 7.58 1xpnA15 GLY 149 HA2 -0.37 0.04 0.38 -0.51 4.01 3.55 1xpnA15 GLY 149 HA3 -0.82 0.27 0.79 -0.51 4.01 3.73 1xpnA15 GLY 150 H -0.09 0.58 0.03 -0.55 8.43 8.40 1xpnA15 GLY 150 HA2 -0.06 0.04 0.11 -0.51 4.01 3.59 1xpnA15 GLY 150 HA3 -0.07 0.12 0.79 -0.51 4.01 4.35 1xpnA15 THR 151 H 0.01 0.86 0.14 -0.55 8.28 8.74 1xpnA15 THR 151 HA 0.03 0.09 0.50 -0.75 4.39 4.26 1xpnA15 THR 151 HB 0.06 -0.06 0.20 -0.04 4.32 4.47 1xpnA15 THR 151 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.98 1xpnA15 VAL 152 H 0.05 0.76 0.37 -0.55 8.24 8.87 1xpnA15 VAL 152 HA 0.04 0.07 0.77 -0.75 4.13 4.26 1xpnA15 VAL 152 HB 0.05 -0.03 -0.05 -0.04 2.12 2.04 1xpnA15 VAL 152 HG13 0.07 0.07 0.06 -0.04 0.97 1.12 1xpnA15 VAL 152 HG23 0.05 0.00 -0.16 -0.04 0.95 0.80 1xpnA15 THR 153 H 0.05 0.17 0.11 -0.55 8.28 8.05 1xpnA15 THR 153 HA 0.10 0.45 0.97 -0.75 4.39 5.15 1xpnA15 THR 153 HB 0.01 -0.06 -0.08 -0.04 4.32 4.14 1xpnA15 THR 153 HG23 -0.07 -0.02 -0.31 -0.04 1.22 0.78 1xpnA15 LYS 154 H 0.13 0.64 0.21 -0.55 8.42 8.84 1xpnA15 LYS 154 HA 0.09 0.16 0.96 -0.75 4.32 4.78 1xpnA15 LYS 154 HB2 0.11 -0.03 0.11 -0.04 1.87 2.02 1xpnA15 LYS 154 HB3 0.08 0.03 -0.07 -0.04 1.79 1.78 1xpnA15 LYS 154 HG2 0.07 -0.03 -0.23 -0.04 1.46 1.23 1xpnA15 LYS 154 HG3 0.06 -0.01 -0.02 -0.04 1.46 1.45 1xpnA15 LYS 154 HD2 0.05 0.04 0.01 -0.04 1.69 1.75 1xpnA15 LYS 154 HD3 0.03 0.09 0.02 -0.04 1.68 1.77 1xpnA15 LYS 154 HE2 0.02 0.00 0.08 -0.04 2.99 3.06 1xpnA15 LYS 154 HE3 0.03 0.05 0.04 -0.04 2.99 3.08 1xpnA15 LEU 155 H 0.11 0.19 0.13 -0.55 8.37 8.24 1xpnA15 LEU 155 HA -0.01 0.24 0.82 -0.75 4.35 4.64 1xpnA15 LEU 155 HB2 0.17 0.01 0.05 -0.04 1.64 1.82 1xpnA15 LEU 155 HB3 0.04 -0.02 0.19 -0.04 1.64 1.81 1xpnA15 LEU 155 HG -0.09 -0.03 -0.27 -0.04 1.64 1.21 1xpnA15 LEU 155 HD13 -0.53 0.04 -0.13 -0.04 0.93 0.28 1xpnA15 LEU 155 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.76 1xpnA15 VAL 156 H 0.01 0.88 0.39 -0.55 8.24 8.97 1xpnA15 VAL 156 HA 0.04 0.07 0.71 -0.75 4.13 4.20 1xpnA15 VAL 156 HB 0.11 0.00 0.12 -0.04 2.12 2.31 1xpnA15 VAL 156 HG13 0.07 -0.01 -0.23 -0.04 0.97 0.76 1xpnA15 VAL 156 HG23 0.10 0.03 -0.14 -0.04 0.95 0.90 1xpnA15 THR 157 H 0.02 0.21 0.12 -0.55 8.28 8.07 1xpnA15 THR 157 HA -0.01 0.26 0.92 -0.75 4.39 4.81 1xpnA15 THR 157 HB -0.00 -0.03 0.19 -0.04 4.32 4.44 1xpnA15 THR 157 HG23 -0.02 -0.01 -0.15 -0.04 1.22 0.99 1xpnA15 VAL 158 H 0.09 0.67 0.17 -0.55 8.24 8.62 1xpnA15 VAL 158 HA 0.04 0.06 0.81 -0.75 4.13 4.29 1xpnA15 VAL 158 HB 0.15 -0.05 0.21 -0.04 2.12 2.39 1xpnA15 VAL 158 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.93 1xpnA15 VAL 158 HG23 0.08 0.03 -0.13 -0.04 0.95 0.88 1xpnA15 SER 159 H 0.02 0.22 0.15 -0.55 8.46 8.30 1xpnA15 SER 159 HA 0.01 0.08 0.28 -0.75 4.49 4.10 1xpnA15 SER 159 HB2 0.00 -0.00 -0.02 -0.04 3.95 3.89 1xpnA15 SER 159 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 1xpnA15 GLY 160 H 0.02 0.12 -0.12 -0.55 8.43 7.90 1xpnA15 GLY 160 HA2 0.02 0.16 0.44 -0.51 4.01 4.11 1xpnA15 GLY 160 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 1xpnA15 SER 161 H 0.00 0.18 0.02 -0.55 8.46 8.13 1xpnA15 SER 161 HA 0.00 0.11 0.20 -0.75 4.49 4.05 1xpnA15 SER 161 HB2 -0.01 0.03 0.16 -0.04 3.95 4.09 1xpnA15 SER 161 HB3 -0.02 0.11 0.08 -0.04 3.93 4.05 1xpnA15 GLN 162 H 0.01 0.56 -0.20 -0.55 8.47 8.30 1xpnA15 GLN 162 HA -0.00 0.23 0.86 -0.75 4.36 4.69 1xpnA15 GLN 162 HB2 0.01 -0.05 -0.06 -0.04 2.15 2.01 1xpnA15 GLN 162 HB3 0.00 0.09 -0.05 -0.04 2.02 2.02 1xpnA15 GLN 162 HG2 0.00 0.07 -0.11 -0.04 2.40 2.32 1xpnA15 GLN 162 HG3 0.00 -0.16 -0.48 -0.04 2.39 1.71 1xpnA15 GLN 162 HE21 0.00 0.05 -0.06 -0.04 6.97 6.93 1xpnA15 GLN 162 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 1xpnA15 PRO 163 HA 0.00 0.26 0.78 -0.51 4.44 4.97 1xpnA15 PRO 163 HB2 -0.00 0.01 0.12 -0.04 2.28 2.36 1xpnA15 PRO 163 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1xpnA15 PRO 163 HG2 -0.00 0.01 0.17 -0.04 2.03 2.17 1xpnA15 PRO 163 HG3 -0.00 0.03 0.11 -0.04 2.03 2.13 1xpnA15 PRO 163 HD2 -0.00 0.06 0.20 -0.04 3.68 3.89 1xpnA15 PRO 163 HD3 -0.00 0.18 0.20 -0.04 3.65 3.98 1xpnA15 GLN 164 H 0.01 0.74 0.37 -0.55 8.47 9.04 1xpnA15 GLN 164 HA 0.01 0.10 0.83 -0.75 4.36 4.54 1xpnA15 GLN 164 HB2 0.01 -0.05 -0.01 -0.04 2.15 2.07 1xpnA15 GLN 164 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1xpnA15 GLN 164 HG2 0.02 0.01 -0.41 -0.04 2.40 1.98 1xpnA15 GLN 164 HG3 0.01 -0.01 0.01 -0.04 2.39 2.37 1xpnA15 GLN 164 HE21 0.03 -0.01 -0.10 -0.04 6.97 6.84 1xpnA15 GLN 164 HE22 0.03 0.01 -0.14 -0.04 7.69 7.55 1xpnA15 LYS 165 H 0.00 0.17 0.18 -0.55 8.42 8.22 1xpnA15 LYS 165 HA -0.03 0.23 1.06 -0.75 4.32 4.84 1xpnA15 LYS 165 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.87 1xpnA15 LYS 165 HB3 0.00 -0.04 0.17 -0.04 1.79 1.87 1xpnA15 LYS 165 HG2 -0.00 -0.04 -0.17 -0.04 1.46 1.21 1xpnA15 LYS 165 HG3 -0.04 0.15 0.03 -0.04 1.46 1.56 1xpnA15 LYS 165 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.59 1xpnA15 LYS 165 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1xpnA15 LYS 165 HE2 -0.03 0.02 -0.12 -0.04 2.99 2.82 1xpnA15 LYS 165 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 1xpnA15 VAL 166 H -0.04 0.72 0.26 -0.55 8.24 8.63 1xpnA15 VAL 166 HA 0.02 0.13 0.86 -0.75 4.13 4.39 1xpnA15 VAL 166 HB 0.02 -0.03 -0.02 -0.04 2.12 2.05 1xpnA15 VAL 166 HG13 0.07 0.00 -0.24 -0.04 0.97 0.76 1xpnA15 VAL 166 HG23 0.04 0.02 -0.24 -0.04 0.95 0.73 1xpnA15 LEU 167 H 0.02 0.19 0.12 -0.55 8.37 8.15 1xpnA15 LEU 167 HA 0.01 0.19 0.92 -0.75 4.35 4.71 1xpnA15 LEU 167 HB2 0.01 -0.03 0.22 -0.04 1.64 1.79 1xpnA15 LEU 167 HB3 -0.05 0.05 0.02 -0.04 1.64 1.62 1xpnA15 LEU 167 HG 0.05 -0.00 -0.07 -0.04 1.64 1.58 1xpnA15 LEU 167 HD13 0.11 -0.00 -0.00 -0.04 0.93 1.00 1xpnA15 LEU 167 HD23 0.21 0.01 -0.07 -0.04 0.89 1.00 1xpnA15 LEU 168 H 0.00 0.40 0.06 -0.55 8.37 8.29 1xpnA15 LEU 168 HA 0.03 0.07 0.70 -0.75 4.35 4.39 1xpnA15 LEU 168 HB2 0.27 -0.04 -0.07 -0.04 1.64 1.76 1xpnA15 LEU 168 HB3 0.21 -0.00 0.03 -0.04 1.64 1.84 1xpnA15 LEU 168 HG 0.09 -0.02 -0.12 -0.04 1.64 1.54 1xpnA15 LEU 168 HD13 0.09 0.02 -0.10 -0.04 0.93 0.91 1xpnA15 LEU 168 HD23 0.16 -0.01 -0.13 -0.04 0.89 0.87 1xpnA15 THR 169 H -0.09 0.37 0.16 -0.55 8.28 8.17 1xpnA15 THR 169 HA -0.24 0.37 0.91 -0.75 4.39 4.67 1xpnA15 THR 169 HB -1.09 0.03 -0.21 -0.04 4.32 3.01 1xpnA15 THR 169 HG23 -0.11 0.02 -0.10 -0.04 1.22 0.98 1xpnA15 ARG 170 H -0.02 0.26 0.22 -0.55 8.46 8.37 1xpnA15 ARG 170 HA 0.02 0.22 0.48 -0.75 4.34 4.30 1xpnA15 ARG 170 HB2 0.05 0.12 -0.19 -0.04 1.90 1.83 1xpnA15 ARG 170 HB3 0.10 -0.07 0.05 -0.04 1.80 1.84 1xpnA15 ARG 170 HG2 0.06 -0.02 0.08 -0.04 1.67 1.75 1xpnA15 ARG 170 HG3 0.04 0.06 0.07 -0.04 1.67 1.79 1xpnA15 ARG 170 HD2 0.04 0.03 -0.10 -0.04 3.22 3.14 1xpnA15 ARG 170 HD3 0.05 -0.06 -0.05 -0.04 3.22 3.12