============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 9 1.000 -19.554 34.031 87.190 -99.200 -91.000 PHE 24 1.000 -29.908 26.432 91.271 -99.200 -91.000 PHE 29 1.000 -19.261 28.891 84.960 -99.200 -91.000 HIS 34 0.900 -9.807 29.552 70.139 -99.200 -91.000 TYR 38 0.840 -19.759 23.962 83.465 -99.200 -91.000 TYR 39 0.840 -11.746 23.910 84.070 -99.200 -91.000 TYR 41 0.840 -11.240 27.608 93.850 -99.200 -91.000 PHE 43 1.000 -11.596 27.372 100.753 -99.200 -91.000 PHE 88 1.000 -21.876 32.321 94.336 -99.200 -91.000 TYR 90 0.840 -26.920 40.909 92.012 -99.200 -91.000 PHE 92 1.000 -23.693 35.268 83.314 -99.200 -91.000 TYR 96 0.840 -25.055 24.976 75.023 -99.200 -91.000 TYR 102 0.840 -31.456 29.426 82.621 -99.200 -91.000 PHE 104 1.000 -28.776 31.630 89.246 -99.200 -91.000 TRP 114 1.040 -17.564 36.758 84.161 -99.200 -91.000 TRP6 114 1.020 -16.730 34.738 83.255 -99.200 -91.000 HIS 116 0.900 -18.134 44.873 76.986 -99.200 -91.000 TYR 124 0.840 -14.187 37.747 67.290 -99.200 -91.000 TYR 132 0.840 -33.613 37.923 75.912 -99.200 -91.000 HIS 133 0.900 -37.597 31.204 75.200 -99.200 -91.000 PHE 136 1.000 -33.552 31.869 86.310 -99.200 -91.000 TRP 137 1.040 -37.337 24.938 79.732 -99.200 -91.000 TRP6 137 1.020 -36.752 23.007 80.966 -99.200 -91.000 TYR 142 0.840 -37.353 28.642 77.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z0pA1 ALA 2 HA 0.08 -0.11 0.25 -0.75 4.34 3.80 2z0pA1 ALA 2 HB3 0.14 -0.03 0.06 -0.04 1.41 1.54 2z0pA1 ALA 3 H 0.03 0.05 0.10 -0.55 8.40 8.03 2z0pA1 ALA 3 HA 0.02 0.07 0.40 -0.75 4.34 4.08 2z0pA1 ALA 3 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 2z0pA1 VAL 4 H 0.02 0.14 0.13 -0.55 8.24 7.98 2z0pA1 VAL 4 HA 0.03 0.12 0.67 -0.75 4.13 4.20 2z0pA1 VAL 4 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 2z0pA1 VAL 4 HG13 0.05 -0.03 -0.21 -0.04 0.97 0.74 2z0pA1 VAL 4 HG23 0.04 0.01 -0.02 -0.04 0.95 0.94 2z0pA1 ILE 5 H -0.03 0.60 0.40 -0.55 8.25 8.67 2z0pA1 ILE 5 HA -0.07 0.01 0.44 -0.75 4.18 3.81 2z0pA1 ILE 5 HB -0.14 0.03 0.11 -0.04 1.89 1.84 2z0pA1 ILE 5 HG12 -0.06 -0.03 -0.03 -0.04 1.49 1.33 2z0pA1 ILE 5 HG13 -0.04 0.04 0.06 -0.04 1.21 1.23 2z0pA1 ILE 5 HG23 -0.17 -0.01 -0.11 -0.04 0.93 0.60 2z0pA1 ILE 5 HD13 -0.07 -0.01 -0.25 -0.04 0.88 0.50 2z0pA1 LEU 6 H -0.14 0.23 0.19 -0.55 8.37 8.10 2z0pA1 LEU 6 HA -0.15 0.22 0.80 -0.75 4.35 4.46 2z0pA1 LEU 6 HB2 -1.24 -0.05 -0.05 -0.04 1.64 0.26 2z0pA1 LEU 6 HB3 -1.01 -0.02 -0.08 -0.04 1.64 0.49 2z0pA1 LEU 6 HG -0.47 -0.03 -0.43 -0.04 1.64 0.67 2z0pA1 LEU 6 HD13 -1.25 0.01 -0.19 -0.04 0.93 -0.54 2z0pA1 LEU 6 HD23 -0.26 0.05 0.02 -0.04 0.89 0.66 2z0pA1 GLU 7 H 0.15 0.22 0.05 -0.55 8.60 8.48 2z0pA1 GLU 7 HA 0.40 0.47 0.91 -0.75 4.29 5.32 2z0pA1 GLU 7 HB2 0.12 -0.01 -0.19 -0.04 2.09 1.97 2z0pA1 GLU 7 HB3 0.10 -0.03 0.09 -0.04 1.99 2.11 2z0pA1 GLU 7 HG2 0.09 -0.03 -0.19 -0.04 2.34 2.16 2z0pA1 GLU 7 HG3 0.15 0.11 -0.04 -0.04 2.34 2.51 2z0pA1 SER 8 H 0.33 0.48 0.26 -0.55 8.46 8.99 2z0pA1 SER 8 HA -0.03 0.21 0.91 -0.75 4.49 4.82 2z0pA1 SER 8 HB2 -1.23 -0.03 -0.11 -0.04 3.95 2.54 2z0pA1 SER 8 HB3 -0.78 0.05 0.03 -0.04 3.93 3.20 2z0pA1 ILE 9 H -0.25 0.24 0.17 -0.55 8.25 7.86 2z0pA1 ILE 9 HA -0.06 0.25 1.06 -0.75 4.18 4.67 2z0pA1 ILE 9 HB -0.02 0.02 0.22 -0.04 1.89 2.07 2z0pA1 ILE 9 HG12 -0.26 -0.00 -0.09 -0.04 1.49 1.09 2z0pA1 ILE 9 HG13 -0.20 -0.08 -0.17 -0.04 1.21 0.72 2z0pA1 ILE 9 HG23 0.05 0.02 -0.10 -0.04 0.93 0.85 2z0pA1 ILE 9 HD13 -0.48 0.00 -0.06 -0.04 0.88 0.30 2z0pA1 PHE 10 H 0.10 0.43 0.26 -0.55 8.34 8.59 2z0pA1 PHE 10 HA -0.05 0.29 0.98 -0.75 4.62 5.08 2z0pA1 PHE 10 HB2 -0.54 -0.06 -0.12 -0.04 3.15 2.38 2z0pA1 PHE 10 HB3 -0.33 0.05 -0.00 -0.04 3.06 2.73 2z0pA1 PHE 10 HD2 -0.70 0.09 -0.09 -0.04 7.28 6.55 2z0pA1 PHE 10 HE2 -1.57 -0.05 -0.14 -0.04 7.38 5.58 2z0pA1 PHE 10 HZ -1.80 -0.02 -0.18 -0.04 7.32 5.28 2z0pA1 LEU 11 H -0.04 0.60 0.31 -0.55 8.37 8.69 2z0pA1 LEU 11 HA -0.19 0.21 0.84 -0.75 4.35 4.45 2z0pA1 LEU 11 HB2 -1.02 0.05 -0.10 -0.04 1.64 0.54 2z0pA1 LEU 11 HB3 -0.03 -0.00 0.08 -0.04 1.64 1.64 2z0pA1 LEU 11 HG 0.06 -0.04 -0.21 -0.04 1.64 1.41 2z0pA1 LEU 11 HD13 -0.12 0.03 -0.35 -0.04 0.93 0.45 2z0pA1 LEU 11 HD23 -0.15 0.02 -0.13 -0.04 0.89 0.59 2z0pA1 LYS 12 H 0.06 0.49 0.28 -0.55 8.42 8.70 2z0pA1 LYS 12 HA 0.16 0.23 1.07 -0.75 4.32 5.03 2z0pA1 LYS 12 HB2 -0.04 0.14 0.03 -0.04 1.87 1.97 2z0pA1 LYS 12 HB3 0.07 -0.04 -0.09 -0.04 1.79 1.69 2z0pA1 LYS 12 HG2 0.13 0.00 -0.11 -0.04 1.46 1.44 2z0pA1 LYS 12 HG3 0.03 -0.10 0.05 -0.04 1.46 1.40 2z0pA1 LYS 12 HD2 -0.60 -0.02 -0.15 -0.04 1.69 0.87 2z0pA1 LYS 12 HD3 -0.08 -0.06 -0.18 -0.04 1.68 1.32 2z0pA1 LYS 12 HE2 0.01 -0.08 -0.24 -0.04 2.99 2.63 2z0pA1 LYS 12 HE3 -0.09 0.29 -0.20 -0.04 2.99 2.94 2z0pA1 ARG 13 H 0.08 0.37 0.20 -0.55 8.46 8.56 2z0pA1 ARG 13 HA -0.81 0.15 0.65 -0.75 4.34 3.58 2z0pA1 ARG 13 HB2 -0.00 -0.05 0.03 -0.04 1.90 1.84 2z0pA1 ARG 13 HB3 0.07 0.03 0.01 -0.04 1.80 1.87 2z0pA1 ARG 13 HG2 -0.34 0.06 0.02 -0.04 1.67 1.37 2z0pA1 ARG 13 HG3 -1.61 -0.03 -0.10 -0.04 1.67 -0.10 2z0pA1 ARG 13 HD2 -0.08 -0.03 -0.05 -0.04 3.22 3.02 2z0pA1 ARG 13 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 2z0pA1 SER 14 H -0.26 0.32 0.26 -0.55 8.46 8.24 2z0pA1 SER 14 HA -0.02 0.02 0.52 -0.75 4.49 4.25 2z0pA1 SER 14 HB2 -0.05 0.05 0.23 -0.04 3.95 4.14 2z0pA1 SER 14 HB3 -0.04 0.07 0.28 -0.04 3.93 4.20 2z0pA1 GLN 15 H 0.02 0.09 0.21 -0.55 8.47 8.25 2z0pA1 GLN 15 HA -0.00 0.24 0.54 -0.75 4.36 4.38 2z0pA1 GLN 15 HB2 0.03 -0.15 0.08 -0.04 2.15 2.07 2z0pA1 GLN 15 HB3 -0.00 0.13 0.12 -0.04 2.02 2.23 2z0pA1 GLN 15 HG2 0.02 0.08 0.06 -0.04 2.40 2.53 2z0pA1 GLN 15 HG3 0.07 -0.06 0.11 -0.04 2.39 2.47 2z0pA1 GLN 15 HE21 0.20 -0.00 0.01 -0.04 6.97 7.13 2z0pA1 GLN 15 HE22 0.20 -0.04 0.03 -0.04 7.69 7.85 2z0pA1 GLN 16 H 0.01 -0.04 -0.47 -0.55 8.47 7.42 2z0pA1 GLN 16 HA 0.01 -0.06 0.19 -0.75 4.36 3.74 2z0pA1 GLN 16 HB2 0.04 0.08 -0.26 -0.04 2.15 1.98 2z0pA1 GLN 16 HB3 0.05 0.07 0.16 -0.04 2.02 2.26 2z0pA1 GLN 16 HG2 0.05 0.11 -0.19 -0.04 2.40 2.32 2z0pA1 GLN 16 HG3 0.06 0.02 -0.16 -0.04 2.39 2.27 2z0pA1 GLN 16 HE21 0.09 -0.13 0.02 -0.04 6.97 6.91 2z0pA1 GLN 16 HE22 0.06 0.42 0.03 -0.04 7.69 8.16 2z0pA1 LYS 17 H -0.01 -0.08 -0.34 -0.55 8.42 7.44 2z0pA1 LYS 17 HA -0.06 0.13 0.38 -0.75 4.32 4.01 2z0pA1 LYS 17 HB2 -0.00 -0.14 0.10 -0.04 1.87 1.78 2z0pA1 LYS 17 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 2z0pA1 LYS 17 HG2 -0.02 0.12 0.02 -0.04 1.46 1.53 2z0pA1 LYS 17 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 2z0pA1 LYS 17 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 2z0pA1 LYS 17 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2z0pA1 LYS 17 HE2 0.07 0.06 0.03 -0.04 2.99 3.11 2z0pA1 LYS 17 HE3 0.10 0.00 0.04 -0.04 2.99 3.09 2z0pA1 LYS 18 H -0.00 -0.05 -0.15 -0.55 8.42 7.66 2z0pA1 LYS 18 HA -0.01 0.09 0.37 -0.75 4.32 4.02 2z0pA1 LYS 18 HB2 0.00 0.04 -0.20 -0.04 1.87 1.67 2z0pA1 LYS 18 HB3 0.00 -0.16 0.03 -0.04 1.79 1.63 2z0pA1 LYS 18 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.44 2z0pA1 LYS 18 HG3 -0.00 -0.05 -0.00 -0.04 1.46 1.37 2z0pA1 LYS 18 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 2z0pA1 LYS 18 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2z0pA1 LYS 18 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2z0pA1 LYS 18 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2z0pA1 LYS 19 H 0.00 0.00 0.14 -0.55 8.42 8.01 2z0pA1 LYS 19 HA 0.02 0.22 0.59 -0.75 4.32 4.40 2z0pA1 LYS 19 HB2 0.01 -0.00 0.00 -0.04 1.87 1.84 2z0pA1 LYS 19 HB3 0.01 0.05 0.10 -0.04 1.79 1.92 2z0pA1 LYS 19 HG2 0.01 0.03 0.06 -0.04 1.46 1.51 2z0pA1 LYS 19 HG3 0.00 0.08 0.08 -0.04 1.46 1.58 2z0pA1 LYS 19 HD2 0.00 0.00 0.25 -0.04 1.69 1.90 2z0pA1 LYS 19 HD3 0.00 0.04 0.09 -0.04 1.68 1.77 2z0pA1 LYS 19 HE2 -0.00 0.04 0.04 -0.04 2.99 3.03 2z0pA1 LYS 19 HE3 -0.00 0.06 0.07 -0.04 2.99 3.07 2z0pA1 THR 20 H 0.01 -0.01 -0.00 -0.55 8.28 7.72 2z0pA1 THR 20 HA 0.01 0.14 0.43 -0.75 4.39 4.22 2z0pA1 THR 20 HB 0.01 0.03 0.19 -0.04 4.32 4.51 2z0pA1 THR 20 HG23 0.01 -0.00 0.03 -0.04 1.22 1.21 2z0pA1 SER 21 H 0.02 0.64 -0.50 -0.55 8.46 8.07 2z0pA1 SER 21 HA 0.01 0.19 0.93 -0.75 4.49 4.87 2z0pA1 SER 21 HB2 0.02 0.17 -0.19 -0.04 3.95 3.91 2z0pA1 SER 21 HB3 0.01 0.04 -0.06 -0.04 3.93 3.88 2z0pA1 PRO 22 HA 0.02 0.10 0.50 -0.51 4.44 4.54 2z0pA1 PRO 22 HB2 0.01 -0.03 -0.03 -0.04 2.28 2.19 2z0pA1 PRO 22 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 2z0pA1 PRO 22 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 2z0pA1 PRO 22 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 2z0pA1 PRO 22 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2z0pA1 PRO 22 HD3 0.01 0.24 0.18 -0.04 3.65 4.04 2z0pA1 LEU 23 H 0.02 0.15 0.10 -0.55 8.37 8.09 2z0pA1 LEU 23 HA -0.02 0.19 0.77 -0.75 4.35 4.54 2z0pA1 LEU 23 HB2 0.03 0.03 0.13 -0.04 1.64 1.79 2z0pA1 LEU 23 HB3 0.03 -0.03 0.26 -0.04 1.64 1.86 2z0pA1 LEU 23 HG -0.02 0.00 0.03 -0.04 1.64 1.61 2z0pA1 LEU 23 HD13 0.05 0.02 0.06 -0.04 0.93 1.02 2z0pA1 LEU 23 HD23 0.01 -0.02 0.07 -0.04 0.89 0.91 2z0pA1 ASN 24 H -0.04 0.29 -0.14 -0.55 8.53 8.10 2z0pA1 ASN 24 HA 0.17 0.23 1.00 -0.75 4.76 5.40 2z0pA1 ASN 24 HB2 0.07 0.07 0.04 -0.04 2.88 3.02 2z0pA1 ASN 24 HB3 0.05 -0.01 -0.05 -0.04 2.79 2.74 2z0pA1 ASN 24 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 2z0pA1 ASN 24 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.68 2z0pA1 PHE 25 H 0.35 0.15 0.18 -0.55 8.34 8.47 2z0pA1 PHE 25 HA -0.02 0.47 1.11 -0.75 4.62 5.42 2z0pA1 PHE 25 HB2 -0.11 -0.04 0.04 -0.04 3.15 3.00 2z0pA1 PHE 25 HB3 -0.14 0.02 -0.09 -0.04 3.06 2.81 2z0pA1 PHE 25 HD2 -0.23 -0.06 -0.17 -0.04 7.28 6.78 2z0pA1 PHE 25 HE2 -0.32 0.05 -0.10 -0.04 7.38 6.96 2z0pA1 PHE 25 HZ -0.23 -0.01 -0.08 -0.04 7.32 6.96 2z0pA1 LYS 26 H 0.06 0.51 0.31 -0.55 8.42 8.74 2z0pA1 LYS 26 HA 0.05 0.15 0.95 -0.75 4.32 4.71 2z0pA1 LYS 26 HB2 0.06 -0.00 -0.02 -0.04 1.87 1.86 2z0pA1 LYS 26 HB3 0.06 0.08 -0.02 -0.04 1.79 1.87 2z0pA1 LYS 26 HG2 0.05 0.08 -0.06 -0.04 1.46 1.48 2z0pA1 LYS 26 HG3 0.04 -0.05 -0.44 -0.04 1.46 0.97 2z0pA1 LYS 26 HD2 0.05 -0.01 -0.08 -0.04 1.69 1.60 2z0pA1 LYS 26 HD3 0.05 0.01 -0.04 -0.04 1.68 1.67 2z0pA1 LYS 26 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2z0pA1 LYS 26 HE3 0.04 0.00 -0.00 -0.04 2.99 2.99 2z0pA1 LYS 27 H 0.03 0.12 0.19 -0.55 8.42 8.21 2z0pA1 LYS 27 HA -0.10 0.27 0.77 -0.75 4.32 4.51 2z0pA1 LYS 27 HB2 0.05 -0.10 0.21 -0.04 1.87 1.99 2z0pA1 LYS 27 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 2z0pA1 LYS 27 HG2 -0.25 0.09 -0.07 -0.04 1.46 1.20 2z0pA1 LYS 27 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.34 2z0pA1 LYS 27 HD2 0.09 -0.12 0.06 -0.04 1.69 1.68 2z0pA1 LYS 27 HD3 0.13 0.01 0.02 -0.04 1.68 1.80 2z0pA1 LYS 27 HE2 0.18 0.09 0.15 -0.04 2.99 3.37 2z0pA1 LYS 27 HE3 0.48 0.08 -0.05 -0.04 2.99 3.45 2z0pA1 ARG 28 H 0.11 0.73 0.39 -0.55 8.46 9.14 2z0pA1 ARG 28 HA 0.15 0.15 0.90 -0.75 4.34 4.78 2z0pA1 ARG 28 HB2 0.27 -0.01 -0.13 -0.04 1.90 1.98 2z0pA1 ARG 28 HB3 0.04 -0.05 -0.11 -0.04 1.80 1.63 2z0pA1 ARG 28 HG2 0.13 0.00 -0.71 -0.04 1.67 1.05 2z0pA1 ARG 28 HG3 0.19 -0.03 -0.26 -0.04 1.67 1.53 2z0pA1 ARG 28 HD2 0.18 -0.11 -0.44 -0.04 3.22 2.81 2z0pA1 ARG 28 HD3 0.14 0.12 -0.14 -0.04 3.22 3.30 2z0pA1 LEU 29 H 0.19 0.66 0.25 -0.55 8.37 8.93 2z0pA1 LEU 29 HA 0.12 0.26 0.99 -0.75 4.35 4.97 2z0pA1 LEU 29 HB2 0.18 -0.04 -0.06 -0.04 1.64 1.68 2z0pA1 LEU 29 HB3 0.22 -0.10 0.05 -0.04 1.64 1.76 2z0pA1 LEU 29 HG 0.14 0.04 -0.38 -0.04 1.64 1.40 2z0pA1 LEU 29 HD13 -0.01 0.09 -0.19 -0.04 0.93 0.79 2z0pA1 LEU 29 HD23 0.10 -0.02 -0.15 -0.04 0.89 0.78 2z0pA1 PHE 30 H 0.33 0.71 0.33 -0.55 8.34 9.15 2z0pA1 PHE 30 HA 0.30 0.28 1.01 -0.75 4.62 5.46 2z0pA1 PHE 30 HB2 -0.12 -0.06 0.01 -0.04 3.15 2.94 2z0pA1 PHE 30 HB3 0.23 0.02 -0.15 -0.04 3.06 3.12 2z0pA1 PHE 30 HD2 0.11 0.03 -0.26 -0.04 7.28 7.11 2z0pA1 PHE 30 HE2 -0.13 0.03 -0.26 -0.04 7.38 6.97 2z0pA1 PHE 30 HZ -0.46 0.04 -0.22 -0.04 7.32 6.64 2z0pA1 LEU 31 H 0.40 0.65 0.40 -0.55 8.37 9.27 2z0pA1 LEU 31 HA 0.36 0.31 1.05 -0.75 4.35 5.31 2z0pA1 LEU 31 HB2 0.31 -0.06 0.12 -0.04 1.64 1.97 2z0pA1 LEU 31 HB3 0.19 -0.00 -0.01 -0.04 1.64 1.78 2z0pA1 LEU 31 HG 0.16 0.00 -0.14 -0.04 1.64 1.63 2z0pA1 LEU 31 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2z0pA1 LEU 31 HD23 0.12 0.04 -0.12 -0.04 0.89 0.88 2z0pA1 LEU 32 H 0.17 0.51 0.30 -0.55 8.37 8.80 2z0pA1 LEU 32 HA 0.21 0.28 1.20 -0.75 4.35 5.29 2z0pA1 LEU 32 HB2 0.22 0.01 -0.10 -0.04 1.64 1.73 2z0pA1 LEU 32 HB3 -0.23 -0.16 0.17 -0.04 1.64 1.38 2z0pA1 LEU 32 HG -0.06 -0.01 -0.31 -0.04 1.64 1.22 2z0pA1 LEU 32 HD13 0.12 0.04 -0.07 -0.04 0.93 0.97 2z0pA1 LEU 32 HD23 -0.24 -0.00 -0.20 -0.04 0.89 0.41 2z0pA1 THR 33 H 0.10 0.73 0.37 -0.55 8.28 8.94 2z0pA1 THR 33 HA 0.02 0.28 1.02 -0.75 4.39 4.95 2z0pA1 THR 33 HB 0.08 -0.04 0.16 -0.04 4.32 4.47 2z0pA1 THR 33 HG23 0.09 0.07 -0.14 -0.04 1.22 1.20 2z0pA1 VAL 34 H -0.07 0.21 0.16 -0.55 8.24 7.99 2z0pA1 VAL 34 HA -0.06 0.14 0.38 -0.75 4.13 3.83 2z0pA1 VAL 34 HB -0.08 0.01 0.13 -0.04 2.12 2.13 2z0pA1 VAL 34 HG13 -0.62 -0.01 -0.03 -0.04 0.97 0.27 2z0pA1 VAL 34 HG23 0.02 0.02 0.07 -0.04 0.95 1.02 2z0pA1 HIS 35 H -0.01 -0.05 -0.32 -0.55 8.41 7.49 2z0pA1 HIS 35 HA 0.05 0.20 0.81 -0.75 4.63 4.93 2z0pA1 HIS 35 HB2 0.04 -0.00 0.05 -0.04 3.26 3.30 2z0pA1 HIS 35 HB3 0.03 -0.01 0.04 -0.04 3.20 3.21 2z0pA1 HIS 35 HD2 0.03 0.02 0.02 -0.04 6.97 7.00 2z0pA1 HIS 35 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 2z0pA1 LYS 36 H 0.12 0.08 0.02 -0.55 8.42 8.09 2z0pA1 LYS 36 HA 0.08 0.19 0.94 -0.75 4.32 4.77 2z0pA1 LYS 36 HB2 0.09 -0.04 -0.09 -0.04 1.87 1.79 2z0pA1 LYS 36 HB3 0.05 0.02 -0.05 -0.04 1.79 1.78 2z0pA1 LYS 36 HG2 0.06 0.05 -0.11 -0.04 1.46 1.42 2z0pA1 LYS 36 HG3 0.11 -0.15 -0.56 -0.04 1.46 0.82 2z0pA1 LYS 36 HD2 0.04 0.01 -0.12 -0.04 1.69 1.57 2z0pA1 LYS 36 HD3 0.01 -0.02 -0.16 -0.04 1.68 1.47 2z0pA1 LYS 36 HE2 0.00 0.02 -0.08 -0.04 2.99 2.89 2z0pA1 LYS 36 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 2z0pA1 LEU 37 H 0.08 0.60 0.25 -0.55 8.37 8.75 2z0pA1 LEU 37 HA 0.25 0.28 0.99 -0.75 4.35 5.11 2z0pA1 LEU 37 HB2 0.20 0.02 0.00 -0.04 1.64 1.83 2z0pA1 LEU 37 HB3 0.12 -0.00 0.15 -0.04 1.64 1.87 2z0pA1 LEU 37 HG 0.34 -0.05 -0.29 -0.04 1.64 1.60 2z0pA1 LEU 37 HD13 0.64 0.05 -0.09 -0.04 0.93 1.49 2z0pA1 LEU 37 HD23 0.24 0.00 -0.12 -0.04 0.89 0.97 2z0pA1 SER 38 H 0.22 0.52 0.28 -0.55 8.46 8.94 2z0pA1 SER 38 HA 0.00 0.15 1.03 -0.75 4.49 4.92 2z0pA1 SER 38 HB2 -0.34 0.11 0.15 -0.04 3.95 3.83 2z0pA1 SER 38 HB3 -0.06 -0.09 0.01 -0.04 3.93 3.75 2z0pA1 TYR 39 H -0.57 0.43 0.21 -0.55 8.29 7.80 2z0pA1 TYR 39 HA -0.20 0.45 1.15 -0.75 4.56 5.22 2z0pA1 TYR 39 HB2 -0.69 0.02 -0.16 -0.04 3.06 2.18 2z0pA1 TYR 39 HB3 -1.86 0.02 -0.26 -0.04 2.98 0.83 2z0pA1 TYR 39 HD2 -0.26 -0.00 -0.29 -0.04 7.15 6.57 2z0pA1 TYR 39 HE2 -0.08 0.04 -0.18 -0.04 6.85 6.60 2z0pA1 TYR 40 H 0.30 0.56 0.30 -0.55 8.29 8.91 2z0pA1 TYR 40 HA -0.07 0.10 1.01 -0.75 4.56 4.85 2z0pA1 TYR 40 HB2 0.05 -0.03 -0.16 -0.04 3.06 2.88 2z0pA1 TYR 40 HB3 0.00 0.07 -0.40 -0.04 2.98 2.61 2z0pA1 TYR 40 HD2 -0.01 0.16 -0.13 -0.04 7.15 7.13 2z0pA1 TYR 40 HE2 0.01 0.03 -0.11 -0.04 6.85 6.73 2z0pA1 GLU 41 H 0.13 0.49 0.12 -0.55 8.60 8.80 2z0pA1 GLU 41 HA 0.14 0.19 0.65 -0.75 4.29 4.51 2z0pA1 GLU 41 HB2 0.07 0.09 0.14 -0.04 2.09 2.34 2z0pA1 GLU 41 HB3 0.08 -0.17 0.18 -0.04 1.99 2.03 2z0pA1 GLU 41 HG2 0.07 -0.03 -0.25 -0.04 2.34 2.10 2z0pA1 GLU 41 HG3 0.09 0.08 0.10 -0.04 2.34 2.57 2z0pA1 TYR 42 H 0.24 0.28 0.16 -0.55 8.29 8.42 2z0pA1 TYR 42 HA 0.07 0.08 0.89 -0.75 4.56 4.84 2z0pA1 TYR 42 HB2 0.10 0.02 -0.10 -0.04 3.06 3.03 2z0pA1 TYR 42 HB3 0.11 0.02 0.06 -0.04 2.98 3.14 2z0pA1 TYR 42 HD2 0.12 -0.05 -0.21 -0.04 7.15 6.97 2z0pA1 TYR 42 HE2 0.08 0.01 -0.22 -0.04 6.85 6.67 2z0pA1 ASP 43 H -0.32 0.58 0.23 -0.55 8.40 8.35 2z0pA1 ASP 43 HA -0.08 0.05 0.60 -0.75 4.63 4.45 2z0pA1 ASP 43 HB2 -0.10 0.01 -0.06 -0.04 2.71 2.53 2z0pA1 ASP 43 HB3 -0.22 0.08 0.10 -0.04 2.70 2.63 2z0pA1 PHE 44 H 0.08 0.36 0.11 -0.55 8.34 8.34 2z0pA1 PHE 44 HA -0.12 0.10 0.29 -0.75 4.62 4.13 2z0pA1 PHE 44 HB2 0.16 0.08 0.10 -0.04 3.15 3.44 2z0pA1 PHE 44 HB3 0.03 -0.08 0.13 -0.04 3.06 3.10 2z0pA1 PHE 44 HD2 0.14 -0.03 -0.11 -0.04 7.28 7.23 2z0pA1 PHE 44 HE2 0.07 0.00 -0.04 -0.04 7.38 7.37 2z0pA1 PHE 44 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 2z0pA1 GLU 45 H 0.13 0.04 -0.12 -0.55 8.60 8.11 2z0pA1 GLU 45 HA -0.04 0.11 0.39 -0.75 4.29 4.00 2z0pA1 GLU 45 HB2 0.00 -0.13 0.11 -0.04 2.09 2.02 2z0pA1 GLU 45 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 2z0pA1 GLU 45 HG2 0.16 -0.07 0.08 -0.04 2.34 2.47 2z0pA1 GLU 45 HG3 0.07 0.02 0.04 -0.04 2.34 2.43 2z0pA1 ARG 46 H -0.08 0.01 -0.10 -0.55 8.46 7.74 2z0pA1 ARG 46 HA -0.07 0.06 0.34 -0.75 4.34 3.92 2z0pA1 ARG 46 HB2 -0.10 -0.02 -0.03 -0.04 1.90 1.71 2z0pA1 ARG 46 HB3 -0.07 0.04 -0.03 -0.04 1.80 1.70 2z0pA1 ARG 46 HG2 -0.04 0.03 0.00 -0.04 1.67 1.63 2z0pA1 ARG 46 HG3 -0.04 -0.09 0.02 -0.04 1.67 1.52 2z0pA1 ARG 46 HD2 -0.05 -0.01 -0.04 -0.04 3.22 3.08 2z0pA1 ARG 46 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.14 2z0pA1 GLY 47 H -0.26 0.19 -0.69 -0.55 8.43 7.13 2z0pA1 GLY 47 HA2 -0.20 0.02 0.24 -0.51 4.01 3.56 2z0pA1 GLY 47 HA3 -0.11 0.05 0.43 -0.51 4.01 3.87 2z0pA1 ARG 48 H -0.35 0.37 0.04 -0.55 8.46 7.96 2z0pA1 ARG 48 HA -0.01 0.14 0.54 -0.75 4.34 4.26 2z0pA1 ARG 48 HB2 -0.05 -0.04 0.09 -0.04 1.90 1.86 2z0pA1 ARG 48 HB3 -0.06 0.15 -0.23 -0.04 1.80 1.61 2z0pA1 ARG 48 HG2 -0.11 -0.13 -0.23 -0.04 1.67 1.15 2z0pA1 ARG 48 HG3 -0.08 0.10 -0.32 -0.04 1.67 1.32 2z0pA1 ARG 48 HD2 -0.04 0.02 -0.06 -0.04 3.22 3.10 2z0pA1 ARG 48 HD3 -0.05 0.06 -0.13 -0.04 3.22 3.06 2z0pA1 ARG 49 H -0.04 0.16 0.11 -0.55 8.46 8.14 2z0pA1 ARG 49 HA 0.06 0.00 0.73 -0.75 4.34 4.38 2z0pA1 ARG 49 HB2 -0.16 0.04 -0.04 -0.04 1.90 1.70 2z0pA1 ARG 49 HB3 -0.04 -0.01 0.01 -0.04 1.80 1.71 2z0pA1 ARG 49 HG2 -0.13 -0.06 0.10 -0.04 1.67 1.55 2z0pA1 ARG 49 HG3 -0.21 0.09 -0.03 -0.04 1.67 1.48 2z0pA1 ARG 49 HD2 -1.27 -0.00 -0.09 -0.04 3.22 1.83 2z0pA1 ARG 49 HD3 -0.36 0.00 -0.06 -0.04 3.22 2.76 2z0pA1 GLY 50 H 0.07 0.99 0.38 -0.55 8.43 9.32 2z0pA1 GLY 50 HA2 0.01 0.10 0.56 -0.51 4.01 4.17 2z0pA1 GLY 50 HA3 0.04 -0.09 0.35 -0.51 4.01 3.79 2z0pA1 SER 51 H 0.06 0.08 0.15 -0.55 8.46 8.19 2z0pA1 SER 51 HA 0.09 0.12 0.62 -0.75 4.49 4.57 2z0pA1 SER 51 HB2 0.01 0.10 0.07 -0.04 3.95 4.09 2z0pA1 SER 51 HB3 0.02 -0.02 0.10 -0.04 3.93 3.99 2z0pA1 LYS 52 H 0.08 0.12 0.18 -0.55 8.42 8.25 2z0pA1 LYS 52 HA -0.62 0.04 0.42 -0.75 4.32 3.41 2z0pA1 LYS 52 HB2 -0.11 0.02 0.12 -0.04 1.87 1.86 2z0pA1 LYS 52 HB3 -0.14 -0.02 0.10 -0.04 1.79 1.69 2z0pA1 LYS 52 HG2 -0.41 -0.03 -0.15 -0.04 1.46 0.82 2z0pA1 LYS 52 HG3 -0.89 0.05 0.04 -0.04 1.46 0.62 2z0pA1 LYS 52 HD2 -0.16 0.00 -0.04 -0.04 1.69 1.46 2z0pA1 LYS 52 HD3 -0.13 -0.02 -0.05 -0.04 1.68 1.44 2z0pA1 LYS 52 HE2 -0.22 -0.03 -0.22 -0.04 2.99 2.49 2z0pA1 LYS 52 HE3 -0.24 0.04 -0.09 -0.04 2.99 2.67 2z0pA1 LYS 53 H -0.52 0.69 0.60 -0.55 8.42 8.63 2z0pA1 LYS 53 HA -0.19 0.17 0.98 -0.75 4.32 4.53 2z0pA1 LYS 53 HB2 -0.15 -0.01 0.00 -0.04 1.87 1.68 2z0pA1 LYS 53 HB3 -0.11 -0.03 -0.00 -0.04 1.79 1.61 2z0pA1 LYS 53 HG2 -0.05 0.10 -0.16 -0.04 1.46 1.32 2z0pA1 LYS 53 HG3 0.01 -0.06 -0.05 -0.04 1.46 1.32 2z0pA1 LYS 53 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2z0pA1 LYS 53 HD3 -0.05 0.02 0.09 -0.04 1.68 1.71 2z0pA1 LYS 53 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2z0pA1 LYS 53 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 2z0pA1 GLY 54 H -0.82 0.30 0.36 -0.55 8.43 7.72 2z0pA1 GLY 54 HA2 -0.45 0.11 0.57 -0.51 4.01 3.73 2z0pA1 GLY 54 HA3 -1.52 0.06 0.33 -0.51 4.01 2.37 2z0pA1 SER 55 H -0.17 0.35 0.24 -0.55 8.46 8.33 2z0pA1 SER 55 HA -0.10 0.18 0.70 -0.75 4.49 4.52 2z0pA1 SER 55 HB2 -0.20 0.04 -0.31 -0.04 3.95 3.44 2z0pA1 SER 55 HB3 -0.10 -0.02 -0.09 -0.04 3.93 3.68 2z0pA1 ILE 56 H -0.02 0.38 0.19 -0.55 8.25 8.26 2z0pA1 ILE 56 HA -0.13 0.10 0.73 -0.75 4.18 4.12 2z0pA1 ILE 56 HB -0.09 0.02 0.08 -0.04 1.89 1.85 2z0pA1 ILE 56 HG12 -0.60 0.03 0.06 -0.04 1.49 0.93 2z0pA1 ILE 56 HG13 -0.11 -0.07 -0.48 -0.04 1.21 0.50 2z0pA1 ILE 56 HG23 -0.35 0.03 -0.21 -0.04 0.93 0.35 2z0pA1 ILE 56 HD13 -0.47 0.01 -0.09 -0.04 0.88 0.29 2z0pA1 ASP 57 H -0.03 0.14 0.12 -0.55 8.40 8.08 2z0pA1 ASP 57 HA 0.03 0.16 0.68 -0.75 4.63 4.75 2z0pA1 ASP 57 HB2 0.02 -0.02 0.17 -0.04 2.71 2.84 2z0pA1 ASP 57 HB3 0.04 -0.03 0.09 -0.04 2.70 2.76 2z0pA1 VAL 58 H 0.06 0.89 0.37 -0.55 8.24 9.01 2z0pA1 VAL 58 HA 0.03 0.05 0.33 -0.75 4.13 3.78 2z0pA1 VAL 58 HB 0.06 0.09 0.06 -0.04 2.12 2.29 2z0pA1 VAL 58 HG13 0.01 0.01 -0.22 -0.04 0.97 0.73 2z0pA1 VAL 58 HG23 0.05 -0.02 -0.40 -0.04 0.95 0.54 2z0pA1 GLU 59 H 0.06 0.06 -0.16 -0.55 8.60 8.01 2z0pA1 GLU 59 HA 0.05 0.18 0.40 -0.75 4.29 4.17 2z0pA1 GLU 59 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 2z0pA1 GLU 59 HB3 0.07 0.03 0.10 -0.04 1.99 2.14 2z0pA1 GLU 59 HG2 0.05 -0.11 -0.00 -0.04 2.34 2.23 2z0pA1 GLU 59 HG3 0.05 0.03 -0.22 -0.04 2.34 2.15 2z0pA1 LYS 60 H 0.04 0.32 -0.55 -0.55 8.42 7.68 2z0pA1 LYS 60 HA 0.07 0.13 0.67 -0.75 4.32 4.44 2z0pA1 LYS 60 HB2 0.06 0.15 0.07 -0.04 1.87 2.11 2z0pA1 LYS 60 HB3 0.17 -0.15 0.16 -0.04 1.79 1.94 2z0pA1 LYS 60 HG2 0.07 0.03 0.01 -0.04 1.46 1.52 2z0pA1 LYS 60 HG3 0.05 -0.08 -0.05 -0.04 1.46 1.34 2z0pA1 LYS 60 HD2 0.05 -0.02 0.04 -0.04 1.69 1.73 2z0pA1 LYS 60 HD3 0.06 -0.07 0.10 -0.04 1.68 1.72 2z0pA1 LYS 60 HE2 0.14 0.01 0.05 -0.04 2.99 3.14 2z0pA1 LYS 60 HE3 0.19 -0.04 0.07 -0.04 2.99 3.16 2z0pA1 ILE 61 H 0.04 0.42 -0.25 -0.55 8.25 7.91 2z0pA1 ILE 61 HA 0.11 0.14 0.68 -0.75 4.18 4.36 2z0pA1 ILE 61 HB 0.03 0.13 0.13 -0.04 1.89 2.14 2z0pA1 ILE 61 HG12 0.00 -0.00 -0.14 -0.04 1.49 1.31 2z0pA1 ILE 61 HG13 -0.00 -0.00 -0.05 -0.04 1.21 1.11 2z0pA1 ILE 61 HG23 0.04 0.00 -0.18 -0.04 0.93 0.75 2z0pA1 ILE 61 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 2z0pA1 THR 62 H 0.08 0.53 0.37 -0.55 8.28 8.71 2z0pA1 THR 62 HA 0.03 0.26 1.01 -0.75 4.39 4.93 2z0pA1 THR 62 HB 0.02 -0.11 0.18 -0.04 4.32 4.38 2z0pA1 THR 62 HG23 0.04 0.04 -0.09 -0.04 1.22 1.17 2z0pA1 CYS 63 H 0.04 0.29 0.20 -0.55 8.50 8.49 2z0pA1 CYS 63 HA -0.01 0.12 0.53 -0.75 4.58 4.47 2z0pA1 CYS 63 HB2 0.01 0.15 -0.21 -0.04 2.97 2.89 2z0pA1 CYS 63 HB3 0.04 -0.11 -0.06 -0.04 2.97 2.80 2z0pA1 VAL 64 H -0.04 0.33 0.15 -0.55 8.24 8.13 2z0pA1 VAL 64 HA 0.06 0.39 1.02 -0.75 4.13 4.85 2z0pA1 VAL 64 HB -0.00 -0.01 0.01 -0.04 2.12 2.07 2z0pA1 VAL 64 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 2z0pA1 VAL 64 HG23 0.07 -0.02 -0.16 -0.04 0.95 0.80 2z0pA1 GLU 65 H 0.08 0.57 0.35 -0.55 8.60 9.05 2z0pA1 GLU 65 HA -0.06 0.05 0.53 -0.75 4.29 4.05 2z0pA1 GLU 65 HB2 -0.16 0.00 -0.17 -0.04 2.09 1.72 2z0pA1 GLU 65 HB3 -0.19 -0.02 0.05 -0.04 1.99 1.78 2z0pA1 GLU 65 HG2 -0.26 0.06 -0.46 -0.04 2.34 1.64 2z0pA1 GLU 65 HG3 -0.81 -0.05 -0.14 -0.04 2.34 1.30 2z0pA1 THR 66 H 0.00 0.07 0.12 -0.55 8.28 7.92 2z0pA1 THR 66 HA 0.12 0.12 0.61 -0.75 4.39 4.49 2z0pA1 THR 66 HB 0.06 0.05 0.17 -0.04 4.32 4.56 2z0pA1 THR 66 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 2z0pA1 VAL 67 H 0.01 0.35 0.03 -0.55 8.24 8.07 2z0pA1 VAL 67 HA -0.01 0.15 0.55 -0.75 4.13 4.07 2z0pA1 VAL 67 HB -0.09 0.11 -0.29 -0.04 2.12 1.81 2z0pA1 VAL 67 HG13 -0.26 -0.04 -0.49 -0.04 0.97 0.15 2z0pA1 VAL 67 HG23 -1.03 0.03 -0.40 -0.04 0.95 -0.49 2z0pA1 VAL 68 H -0.02 0.43 0.19 -0.55 8.24 8.29 2z0pA1 VAL 68 HA 0.06 0.00 0.38 -0.75 4.13 3.82 2z0pA1 VAL 68 HB 0.03 -0.09 0.10 -0.04 2.12 2.13 2z0pA1 VAL 68 HG13 0.08 0.04 -0.10 -0.04 0.97 0.95 2z0pA1 VAL 68 HG23 0.04 -0.00 0.03 -0.04 0.95 0.98 2z0pA1 PRO 69 HA 0.39 0.05 0.50 -0.51 4.44 4.87 2z0pA1 PRO 69 HB2 0.10 0.03 0.02 -0.04 2.28 2.38 2z0pA1 PRO 69 HB3 0.12 0.10 0.19 -0.04 2.02 2.39 2z0pA1 PRO 69 HG2 0.10 -0.03 0.12 -0.04 2.03 2.17 2z0pA1 PRO 69 HG3 0.13 0.11 0.17 -0.04 2.03 2.39 2z0pA1 PRO 69 HD2 0.09 0.05 0.19 -0.04 3.68 3.97 2z0pA1 PRO 69 HD3 0.09 0.05 0.22 -0.04 3.65 3.97 2z0pA1 GLU 70 H 0.15 0.11 0.15 -0.55 8.60 8.47 2z0pA1 GLU 70 HA 0.03 0.03 0.41 -0.75 4.29 4.01 2z0pA1 GLU 70 HB2 -0.09 0.01 -0.13 -0.04 2.09 1.84 2z0pA1 GLU 70 HB3 -0.14 -0.05 0.01 -0.04 1.99 1.77 2z0pA1 GLU 70 HG2 -0.46 -0.01 -0.00 -0.04 2.34 1.82 2z0pA1 GLU 70 HG3 -0.32 0.01 0.09 -0.04 2.34 2.08 2z0pA1 LYS 71 H 0.00 0.08 0.14 -0.55 8.42 8.08 2z0pA1 LYS 71 HA 0.01 0.16 0.46 -0.75 4.32 4.20 2z0pA1 LYS 71 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 2z0pA1 LYS 71 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.78 2z0pA1 LYS 71 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 2z0pA1 LYS 71 HG3 -0.01 -0.00 -0.11 -0.04 1.46 1.29 2z0pA1 LYS 71 HD2 0.01 0.07 0.18 -0.04 1.69 1.91 2z0pA1 LYS 71 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2z0pA1 LYS 71 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 2z0pA1 LYS 71 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 2z0pA1 ASN 72 H -0.05 -0.00 -0.24 -0.55 8.53 7.70 2z0pA1 ASN 72 HA -0.04 0.26 0.83 -0.75 4.76 5.05 2z0pA1 ASN 72 HB2 -0.05 -0.05 0.12 -0.04 2.88 2.85 2z0pA1 ASN 72 HB3 -0.05 0.01 0.06 -0.04 2.79 2.78 2z0pA1 ASN 72 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.89 2z0pA1 ASN 72 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.65 2z0pA1 PRO 73 HA -0.16 0.06 0.48 -0.51 4.44 4.31 2z0pA1 PRO 73 HB2 -0.09 0.01 -0.25 -0.04 2.28 1.91 2z0pA1 PRO 73 HB3 -0.13 0.04 -0.05 -0.04 2.02 1.83 2z0pA1 PRO 73 HG2 -0.03 0.06 -0.01 -0.04 2.03 2.00 2z0pA1 PRO 73 HG3 -0.05 -0.07 -0.11 -0.04 2.03 1.77 2z0pA1 PRO 73 HD2 -0.05 0.06 -0.02 -0.04 3.68 3.64 2z0pA1 PRO 73 HD3 -0.03 0.14 -1.01 -0.04 3.65 2.70 2z0pA1 PRO 74 HA -0.10 0.14 0.41 -0.51 4.44 4.38 2z0pA1 PRO 74 HB2 -0.19 -0.11 0.04 -0.04 2.28 1.99 2z0pA1 PRO 74 HB3 -0.12 0.05 0.16 -0.04 2.02 2.06 2z0pA1 PRO 74 HG2 -0.26 0.03 0.08 -0.04 2.03 1.85 2z0pA1 PRO 74 HG3 -0.15 0.08 0.08 -0.04 2.03 2.01 2z0pA1 PRO 74 HD2 -0.33 0.08 0.15 -0.04 3.68 3.53 2z0pA1 PRO 74 HD3 -0.22 0.20 0.23 -0.04 3.65 3.82 2z0pA1 PRO 75 HA -0.06 0.10 0.44 -0.51 4.44 4.42 2z0pA1 PRO 75 HB2 -0.05 0.02 0.04 -0.04 2.28 2.26 2z0pA1 PRO 75 HB3 -0.04 0.05 0.10 -0.04 2.02 2.08 2z0pA1 PRO 75 HG2 -0.04 0.03 0.09 -0.04 2.03 2.07 2z0pA1 PRO 75 HG3 -0.05 0.07 0.09 -0.04 2.03 2.10 2z0pA1 PRO 75 HD2 -0.07 0.07 0.22 -0.04 3.68 3.86 2z0pA1 PRO 75 HD3 -0.07 0.14 0.22 -0.04 3.65 3.90 2z0pA1 GLU 76 H -0.09 0.04 -0.34 -0.55 8.60 7.66 2z0pA1 GLU 76 HA -0.04 0.15 0.37 -0.75 4.29 4.01 2z0pA1 GLU 76 HB2 -0.07 -0.05 0.07 -0.04 2.09 2.00 2z0pA1 GLU 76 HB3 -0.16 -0.04 -0.04 -0.04 1.99 1.71 2z0pA1 GLU 76 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 2z0pA1 GLU 76 HG3 0.04 0.11 0.10 -0.04 2.34 2.55 2z0pA1 ARG 77 H -0.14 0.41 -0.58 -0.55 8.46 7.61 2z0pA1 ARG 77 HA -0.07 0.16 0.64 -0.75 4.34 4.32 2z0pA1 ARG 77 HB2 -0.28 -0.08 -0.03 -0.04 1.90 1.47 2z0pA1 ARG 77 HB3 -0.17 0.00 0.16 -0.04 1.80 1.75 2z0pA1 ARG 77 HG2 -0.26 0.26 -0.06 -0.04 1.67 1.57 2z0pA1 ARG 77 HG3 -0.41 -0.15 -0.34 -0.04 1.67 0.72 2z0pA1 ARG 77 HD2 -1.10 0.02 -0.03 -0.04 3.22 2.06 2z0pA1 ARG 77 HD3 -1.20 -0.05 -0.12 -0.04 3.22 1.81 2z0pA1 GLN 78 H -0.08 0.29 -0.17 -0.55 8.47 7.97 2z0pA1 GLN 78 HA -0.07 0.10 0.65 -0.75 4.36 4.29 2z0pA1 GLN 78 HB2 -0.06 0.02 0.10 -0.04 2.15 2.17 2z0pA1 GLN 78 HB3 -0.05 -0.10 -0.02 -0.04 2.02 1.81 2z0pA1 GLN 78 HG2 -0.06 0.01 -0.09 -0.04 2.40 2.22 2z0pA1 GLN 78 HG3 -0.08 0.45 -0.37 -0.04 2.39 2.35 2z0pA1 GLN 78 HE21 -0.03 -0.07 -0.04 -0.04 6.97 6.79 2z0pA1 GLN 78 HE22 -0.04 -0.03 -0.04 -0.04 7.69 7.54 2z0pA1 ILE 79 H -0.07 0.15 0.08 -0.55 8.25 7.87 2z0pA1 ILE 79 HA -0.13 0.14 0.18 -0.75 4.18 3.62 2z0pA1 ILE 79 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 2z0pA1 ILE 79 HG12 -0.36 0.02 -0.04 -0.04 1.49 1.07 2z0pA1 ILE 79 HG13 -0.11 0.07 0.09 -0.04 1.21 1.22 2z0pA1 ILE 79 HG23 0.10 -0.01 0.03 -0.04 0.93 1.00 2z0pA1 ILE 79 HD13 0.08 -0.01 0.03 -0.04 0.88 0.94 2z0pA1 MET 89 HA 0.01 -0.03 0.26 -0.75 4.52 4.00 2z0pA1 MET 89 HB2 0.01 0.07 0.08 -0.04 2.15 2.26 2z0pA1 MET 89 HB3 0.01 -0.08 0.00 -0.04 2.03 1.92 2z0pA1 MET 89 HG2 0.01 0.06 0.03 -0.04 2.63 2.69 2z0pA1 MET 89 HG3 0.01 -0.14 -0.00 -0.04 2.56 2.39 2z0pA1 MET 89 HE3 0.01 0.02 0.11 -0.04 2.10 2.20 2z0pA1 GLU 90 H 0.01 0.14 0.11 -0.55 8.60 8.31 2z0pA1 GLU 90 HA 0.00 0.07 0.32 -0.75 4.29 3.93 2z0pA1 GLU 90 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 2z0pA1 GLU 90 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 2z0pA1 GLU 90 HG2 0.01 0.04 0.07 -0.04 2.34 2.41 2z0pA1 GLU 90 HG3 0.01 -0.00 0.11 -0.04 2.34 2.42 2z0pA1 GLN 91 H 0.02 0.07 -0.13 -0.55 8.47 7.89 2z0pA1 GLN 91 HA 0.03 0.06 0.32 -0.75 4.36 4.01 2z0pA1 GLN 91 HB2 0.03 -0.02 0.09 -0.04 2.15 2.20 2z0pA1 GLN 91 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 2z0pA1 GLN 91 HG2 0.06 0.06 -0.25 -0.04 2.40 2.23 2z0pA1 GLN 91 HG3 0.05 0.01 0.01 -0.04 2.39 2.41 2z0pA1 GLN 91 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.96 2z0pA1 GLN 91 HE22 0.05 0.02 -0.02 -0.04 7.69 7.70 2z0pA1 ILE 92 H 0.02 0.17 -0.24 -0.55 8.25 7.65 2z0pA1 ILE 92 HA 0.04 0.13 0.55 -0.75 4.18 4.14 2z0pA1 ILE 92 HB 0.01 0.10 0.11 -0.04 1.89 2.06 2z0pA1 ILE 92 HG12 0.03 -0.07 0.00 -0.04 1.49 1.41 2z0pA1 ILE 92 HG13 0.02 0.01 0.00 -0.04 1.21 1.21 2z0pA1 ILE 92 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.77 2z0pA1 ILE 92 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 2z0pA1 SER 93 H -0.01 0.46 0.05 -0.55 8.46 8.41 2z0pA1 SER 93 HA -0.06 0.02 0.37 -0.75 4.49 4.07 2z0pA1 SER 93 HB2 -0.05 0.03 -0.09 -0.04 3.95 3.79 2z0pA1 SER 93 HB3 -0.02 0.05 -0.00 -0.04 3.93 3.91 2z0pA1 ILE 94 H -0.03 0.59 -0.18 -0.55 8.25 8.09 2z0pA1 ILE 94 HA -0.10 0.07 0.39 -0.75 4.18 3.79 2z0pA1 ILE 94 HB -0.00 -0.04 0.09 -0.04 1.89 1.90 2z0pA1 ILE 94 HG12 0.02 0.05 0.20 -0.04 1.49 1.72 2z0pA1 ILE 94 HG13 0.02 -0.07 0.08 -0.04 1.21 1.19 2z0pA1 ILE 94 HG23 0.02 0.05 -0.14 -0.04 0.93 0.81 2z0pA1 ILE 94 HD13 0.04 -0.03 0.02 -0.04 0.88 0.87 2z0pA1 ILE 95 H -0.05 0.42 -0.60 -0.55 8.25 7.47 2z0pA1 ILE 95 HA 0.15 0.23 0.95 -0.75 4.18 4.76 2z0pA1 ILE 95 HB 0.17 -0.08 0.17 -0.04 1.89 2.10 2z0pA1 ILE 95 HG12 0.06 0.18 0.13 -0.04 1.49 1.81 2z0pA1 ILE 95 HG13 0.07 0.02 -0.17 -0.04 1.21 1.09 2z0pA1 ILE 95 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.84 2z0pA1 ILE 95 HD13 0.16 -0.05 0.01 -0.04 0.88 0.95 2z0pA1 GLU 96 H -0.24 0.32 0.02 -0.55 8.60 8.16 2z0pA1 GLU 96 HA 0.14 0.14 0.93 -0.75 4.29 4.75 2z0pA1 GLU 96 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.00 2z0pA1 GLU 96 HB3 -0.01 -0.07 0.02 -0.04 1.99 1.89 2z0pA1 GLU 96 HG2 0.03 0.05 -0.21 -0.04 2.34 2.17 2z0pA1 GLU 96 HG3 -0.01 0.34 -0.15 -0.04 2.34 2.48 2z0pA1 ARG 97 H -0.41 0.49 0.27 -0.55 8.46 8.26 2z0pA1 ARG 97 HA -0.15 0.27 0.87 -0.75 4.34 4.57 2z0pA1 ARG 97 HB2 -0.12 0.00 0.03 -0.04 1.90 1.78 2z0pA1 ARG 97 HB3 -0.18 0.01 0.18 -0.04 1.80 1.77 2z0pA1 ARG 97 HG2 -0.11 -0.01 -0.21 -0.04 1.67 1.30 2z0pA1 ARG 97 HG3 -0.09 0.10 -0.08 -0.04 1.67 1.55 2z0pA1 ARG 97 HD2 -0.05 -0.14 0.01 -0.04 3.22 3.00 2z0pA1 ARG 97 HD3 -0.04 0.02 0.02 -0.04 3.22 3.19 2z0pA1 PHE 98 H 0.05 0.47 0.04 -0.55 8.34 8.36 2z0pA1 PHE 98 HA 0.12 0.23 0.58 -0.75 4.62 4.79 2z0pA1 PHE 98 HB2 0.04 -0.06 0.04 -0.04 3.15 3.13 2z0pA1 PHE 98 HB3 0.20 0.02 -0.36 -0.04 3.06 2.88 2z0pA1 PHE 98 HD2 0.11 0.05 -0.22 -0.04 7.28 7.18 2z0pA1 PHE 98 HE2 0.05 0.15 -0.24 -0.04 7.38 7.30 2z0pA1 PHE 98 HZ 0.05 0.04 -0.34 -0.04 7.32 7.03 2z0pA1 PRO 99 HA 0.04 0.24 0.84 -0.51 4.44 5.05 2z0pA1 PRO 99 HB2 -0.39 -0.11 -0.13 -0.04 2.28 1.60 2z0pA1 PRO 99 HB3 -0.17 0.04 -0.79 -0.04 2.02 1.06 2z0pA1 PRO 99 HG2 -1.26 -0.06 -0.18 -0.04 2.03 0.49 2z0pA1 PRO 99 HG3 -0.27 0.06 -0.18 -0.04 2.03 1.60 2z0pA1 PRO 99 HD2 -0.02 0.24 0.07 -0.04 3.68 3.93 2z0pA1 PRO 99 HD3 -0.11 0.02 -0.47 -0.04 3.65 3.05 2z0pA1 TYR 100 H 0.12 0.47 -0.13 -0.55 8.29 8.20 2z0pA1 TYR 100 HA 0.12 0.25 0.92 -0.75 4.56 5.09 2z0pA1 TYR 100 HB2 0.11 -0.07 -0.06 -0.04 3.06 3.01 2z0pA1 TYR 100 HB3 0.08 -0.01 -0.04 -0.04 2.98 2.96 2z0pA1 TYR 100 HD2 0.08 0.05 -0.40 -0.04 7.15 6.83 2z0pA1 TYR 100 HE2 0.04 0.10 -0.03 -0.04 6.85 6.92 2z0pA1 PRO 101 HA -0.36 0.30 0.82 -0.51 4.44 4.69 2z0pA1 PRO 101 HB2 -0.47 0.01 -0.07 -0.04 2.28 1.70 2z0pA1 PRO 101 HB3 -1.44 -0.03 -0.07 -0.04 2.02 0.44 2z0pA1 PRO 101 HG2 -0.00 0.25 0.06 -0.04 2.03 2.30 2z0pA1 PRO 101 HG3 0.31 -0.04 -0.01 -0.04 2.03 2.25 2z0pA1 PRO 101 HD2 0.14 0.04 0.27 -0.04 3.68 4.09 2z0pA1 PRO 101 HD3 0.20 0.31 -0.13 -0.04 3.65 3.98 2z0pA1 PHE 102 H -0.46 0.60 0.41 -0.55 8.34 8.34 2z0pA1 PHE 102 HA -0.10 0.02 0.55 -0.75 4.62 4.34 2z0pA1 PHE 102 HB2 -0.08 0.07 -0.10 -0.04 3.15 3.01 2z0pA1 PHE 102 HB3 -0.09 0.00 -0.13 -0.04 3.06 2.80 2z0pA1 PHE 102 HD2 -0.18 0.08 -0.19 -0.04 7.28 6.95 2z0pA1 PHE 102 HE2 -0.60 -0.03 -0.22 -0.04 7.38 6.49 2z0pA1 PHE 102 HZ -0.84 -0.05 -0.19 -0.04 7.32 6.20 2z0pA1 GLN 103 H 0.14 0.99 0.37 -0.55 8.47 9.42 2z0pA1 GLN 103 HA -0.17 0.28 1.13 -0.75 4.36 4.85 2z0pA1 GLN 103 HB2 -0.08 -0.05 -0.15 -0.04 2.15 1.83 2z0pA1 GLN 103 HB3 0.15 -0.02 -0.21 -0.04 2.02 1.90 2z0pA1 GLN 103 HG2 0.12 0.31 -0.02 -0.04 2.40 2.77 2z0pA1 GLN 103 HG3 0.10 -0.15 -0.09 -0.04 2.39 2.21 2z0pA1 GLN 103 HE21 0.25 0.47 -0.02 -0.04 6.97 7.63 2z0pA1 GLN 103 HE22 0.22 0.39 -0.06 -0.04 7.69 8.19 2z0pA1 VAL 104 H -0.12 0.58 0.24 -0.55 8.24 8.40 2z0pA1 VAL 104 HA 0.07 0.18 0.96 -0.75 4.13 4.59 2z0pA1 VAL 104 HB -0.02 -0.02 0.20 -0.04 2.12 2.24 2z0pA1 VAL 104 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.81 2z0pA1 VAL 104 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 2z0pA1 VAL 105 H 0.06 0.83 0.29 -0.55 8.24 8.87 2z0pA1 VAL 105 HA 0.09 0.17 0.81 -0.75 4.13 4.44 2z0pA1 VAL 105 HB 0.07 -0.06 0.13 -0.04 2.12 2.22 2z0pA1 VAL 105 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 2z0pA1 VAL 105 HG23 0.07 -0.01 -0.17 -0.04 0.95 0.81 2z0pA1 TYR 106 H 0.05 0.67 0.23 -0.55 8.29 8.69 2z0pA1 TYR 106 HA 0.00 0.15 0.63 -0.75 4.56 4.59 2z0pA1 TYR 106 HB2 0.01 0.02 0.07 -0.04 3.06 3.12 2z0pA1 TYR 106 HB3 0.01 0.01 -0.27 -0.04 2.98 2.69 2z0pA1 TYR 106 HD2 -0.01 0.00 -0.04 -0.04 7.15 7.05 2z0pA1 TYR 106 HE2 -0.03 -0.02 -0.07 -0.04 6.85 6.69 2z0pA1 ASP 107 H 0.08 0.24 0.17 -0.55 8.40 8.35 2z0pA1 ASP 107 HA -0.09 0.05 0.37 -0.75 4.63 4.20 2z0pA1 ASP 107 HB2 -0.05 -0.00 0.08 -0.04 2.71 2.69 2z0pA1 ASP 107 HB3 0.01 0.05 0.18 -0.04 2.70 2.90 2z0pA1 GLU 108 H -0.84 0.04 -0.25 -0.55 8.60 7.01 2z0pA1 GLU 108 HA -0.29 0.09 0.70 -0.75 4.29 4.04 2z0pA1 GLU 108 HB2 -0.47 -0.00 0.14 -0.04 2.09 1.71 2z0pA1 GLU 108 HB3 -0.21 0.03 0.14 -0.04 1.99 1.91 2z0pA1 GLU 108 HG2 -0.11 0.03 -0.01 -0.04 2.34 2.21 2z0pA1 GLU 108 HG3 -0.10 -0.09 -0.03 -0.04 2.34 2.08 2z0pA1 GLY 109 H -0.30 0.32 -0.13 -0.55 8.43 7.77 2z0pA1 GLY 109 HA2 -0.21 0.01 0.13 -0.51 4.01 3.44 2z0pA1 GLY 109 HA3 -0.32 0.06 0.34 -0.51 4.01 3.59 2z0pA1 PRO 110 HA -0.09 0.20 0.88 -0.51 4.44 4.93 2z0pA1 PRO 110 HB2 -0.89 -0.01 -0.16 -0.04 2.28 1.18 2z0pA1 PRO 110 HB3 -0.15 -0.00 -0.09 -0.04 2.02 1.73 2z0pA1 PRO 110 HG2 0.13 -0.01 0.04 -0.04 2.03 2.15 2z0pA1 PRO 110 HG3 0.13 0.07 -0.02 -0.04 2.03 2.17 2z0pA1 PRO 110 HD2 -0.25 0.12 0.24 -0.04 3.68 3.75 2z0pA1 PRO 110 HD3 -0.22 0.06 0.20 -0.04 3.65 3.64 2z0pA1 LEU 111 H -0.08 0.53 0.23 -0.55 8.37 8.50 2z0pA1 LEU 111 HA -0.09 0.14 0.76 -0.75 4.35 4.41 2z0pA1 LEU 111 HB2 0.07 0.01 0.04 -0.04 1.64 1.72 2z0pA1 LEU 111 HB3 -0.03 0.01 0.21 -0.04 1.64 1.78 2z0pA1 LEU 111 HG -0.14 0.03 -0.44 -0.04 1.64 1.05 2z0pA1 LEU 111 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.77 2z0pA1 LEU 111 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.71 2z0pA1 TYR 112 H -0.02 0.22 0.11 -0.55 8.29 8.05 2z0pA1 TYR 112 HA -0.19 0.25 0.91 -0.75 4.56 4.78 2z0pA1 TYR 112 HB2 0.16 -0.07 0.10 -0.04 3.06 3.22 2z0pA1 TYR 112 HB3 0.17 0.03 -0.05 -0.04 2.98 3.09 2z0pA1 TYR 112 HD2 0.02 0.07 -0.13 -0.04 7.15 7.07 2z0pA1 TYR 112 HE2 0.10 0.09 -0.11 -0.04 6.85 6.89 2z0pA1 VAL 113 H -0.54 0.73 0.37 -0.55 8.24 8.25 2z0pA1 VAL 113 HA -0.26 0.23 1.05 -0.75 4.13 4.40 2z0pA1 VAL 113 HB -1.98 -0.01 -0.03 -0.04 2.12 0.06 2z0pA1 VAL 113 HG13 -1.27 -0.02 -0.26 -0.04 0.97 -0.62 2z0pA1 VAL 113 HG23 -0.57 0.00 -0.37 -0.04 0.95 -0.03 2z0pA1 PHE 114 H 0.09 1.00 0.34 -0.55 8.34 9.23 2z0pA1 PHE 114 HA -0.00 0.17 0.88 -0.75 4.62 4.91 2z0pA1 PHE 114 HB2 0.07 -0.08 0.10 -0.04 3.15 3.20 2z0pA1 PHE 114 HB3 0.15 0.18 -0.21 -0.04 3.06 3.14 2z0pA1 PHE 114 HD2 0.09 0.11 -0.25 -0.04 7.28 7.19 2z0pA1 PHE 114 HE2 0.20 -0.04 -0.14 -0.04 7.38 7.36 2z0pA1 PHE 114 HZ -0.05 -0.04 -0.11 -0.04 7.32 7.08 2z0pA1 SER 115 H 0.18 0.62 0.11 -0.55 8.46 8.83 2z0pA1 SER 115 HA 0.65 0.13 0.66 -0.75 4.49 5.17 2z0pA1 SER 115 HB2 0.07 -0.04 0.01 -0.04 3.95 3.95 2z0pA1 SER 115 HB3 0.27 0.14 0.11 -0.04 3.93 4.41 2z0pA1 PRO 116 HA -0.01 0.41 0.82 -0.51 4.44 5.16 2z0pA1 PRO 116 HB2 0.04 -0.18 0.12 -0.04 2.28 2.22 2z0pA1 PRO 116 HB3 -0.24 0.22 0.23 -0.04 2.02 2.19 2z0pA1 PRO 116 HG2 0.13 -0.01 0.24 -0.04 2.03 2.35 2z0pA1 PRO 116 HG3 0.30 0.19 0.19 -0.04 2.03 2.67 2z0pA1 PRO 116 HD2 0.30 -0.15 0.30 -0.04 3.68 4.09 2z0pA1 PRO 116 HD3 0.59 0.12 0.32 -0.04 3.65 4.64 2z0pA1 THR 117 H 0.22 0.10 0.12 -0.55 8.28 8.17 2z0pA1 THR 117 HA 0.15 0.34 0.97 -0.75 4.39 5.10 2z0pA1 THR 117 HB -0.00 -0.07 0.14 -0.04 4.32 4.34 2z0pA1 THR 117 HG23 0.06 0.06 -0.12 -0.04 1.22 1.18 2z0pA1 GLU 118 H -0.43 0.22 0.15 -0.55 8.60 7.99 2z0pA1 GLU 118 HA -0.36 0.17 0.48 -0.75 4.29 3.83 2z0pA1 GLU 118 HB2 -0.80 0.09 0.10 -0.04 2.09 1.44 2z0pA1 GLU 118 HB3 -0.27 -0.02 0.08 -0.04 1.99 1.73 2z0pA1 GLU 118 HG2 -0.13 -0.02 -0.10 -0.04 2.34 2.04 2z0pA1 GLU 118 HG3 -0.19 0.03 0.05 -0.04 2.34 2.19 2z0pA1 GLU 119 H -0.08 0.09 -0.06 -0.55 8.60 8.00 2z0pA1 GLU 119 HA -0.03 0.12 0.38 -0.75 4.29 4.01 2z0pA1 GLU 119 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 2z0pA1 GLU 119 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 2z0pA1 GLU 119 HG2 -0.03 0.04 0.04 -0.04 2.34 2.35 2z0pA1 GLU 119 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.29 2z0pA1 LEU 120 H 0.07 0.08 -0.29 -0.55 8.37 7.68 2z0pA1 LEU 120 HA 0.20 0.07 0.39 -0.75 4.35 4.25 2z0pA1 LEU 120 HB2 0.18 -0.03 0.11 -0.04 1.64 1.86 2z0pA1 LEU 120 HB3 0.27 0.09 0.08 -0.04 1.64 2.04 2z0pA1 LEU 120 HG 0.58 -0.01 -0.10 -0.04 1.64 2.07 2z0pA1 LEU 120 HD13 0.32 -0.00 0.03 -0.04 0.93 1.23 2z0pA1 LEU 120 HD23 0.18 0.02 0.05 -0.04 0.89 1.09 2z0pA1 ARG 121 H 0.08 0.38 -0.20 -0.55 8.46 8.17 2z0pA1 ARG 121 HA -0.16 0.03 0.34 -0.75 4.34 3.80 2z0pA1 ARG 121 HB2 0.08 0.08 0.08 -0.04 1.90 2.09 2z0pA1 ARG 121 HB3 -0.01 0.09 0.07 -0.04 1.80 1.90 2z0pA1 ARG 121 HG2 -0.17 -0.06 -0.24 -0.04 1.67 1.16 2z0pA1 ARG 121 HG3 -0.39 -0.04 -0.06 -0.04 1.67 1.14 2z0pA1 ARG 121 HD2 0.12 0.08 -0.24 -0.04 3.22 3.15 2z0pA1 ARG 121 HD3 0.19 0.17 -0.33 -0.04 3.22 3.21 2z0pA1 LYS 122 H -0.00 0.34 -0.48 -0.55 8.42 7.73 2z0pA1 LYS 122 HA -0.04 0.04 0.43 -0.75 4.32 4.00 2z0pA1 LYS 122 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 2z0pA1 LYS 122 HB3 -0.02 0.21 0.19 -0.04 1.79 2.13 2z0pA1 LYS 122 HG2 -0.04 -0.02 -0.20 -0.04 1.46 1.17 2z0pA1 LYS 122 HG3 -0.04 -0.01 -0.00 -0.04 1.46 1.37 2z0pA1 LYS 122 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 2z0pA1 LYS 122 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 2z0pA1 LYS 122 HE2 -0.09 -0.00 -0.05 -0.04 2.99 2.80 2z0pA1 LYS 122 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.86 2z0pA1 ARG 123 H 0.07 0.44 -0.02 -0.55 8.46 8.39 2z0pA1 ARG 123 HA 0.02 0.02 0.37 -0.75 4.34 3.99 2z0pA1 ARG 123 HB2 0.13 0.06 0.20 -0.04 1.90 2.25 2z0pA1 ARG 123 HB3 -0.05 -0.01 -0.04 -0.04 1.80 1.66 2z0pA1 ARG 123 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 2z0pA1 ARG 123 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 2z0pA1 ARG 123 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 2z0pA1 ARG 123 HD3 0.01 0.00 -0.01 -0.04 3.22 3.17 2z0pA1 TRP 124 H 0.30 0.60 -0.19 -0.55 7.97 8.13 2z0pA1 TRP 124 HA -0.01 0.01 0.37 -0.75 4.62 4.23 2z0pA1 TRP 124 HB2 -0.33 0.09 0.06 -0.04 3.23 3.01 2z0pA1 TRP 124 HB3 -0.24 -0.00 -0.14 -0.04 3.23 2.81 2z0pA1 TRP 124 HD1 0.20 0.23 -0.02 -0.04 7.22 7.59 2z0pA1 TRP 124 HE1 0.12 -0.01 -0.15 -0.04 10.20 10.12 2z0pA1 TRP 124 HE3 0.20 0.02 -0.16 -0.04 7.59 7.60 2z0pA1 TRP 124 HZ2 0.09 -0.08 -0.33 -0.04 7.44 7.08 2z0pA1 TRP 124 HZ3 0.31 0.02 -0.26 -0.04 7.13 7.16 2z0pA1 TRP 124 HH2 0.29 0.08 -0.60 -0.04 7.19 6.92 2z0pA1 ILE 125 H -0.14 0.67 -0.10 -0.55 8.25 8.13 2z0pA1 ILE 125 HA -0.11 -0.01 0.28 -0.75 4.18 3.58 2z0pA1 ILE 125 HB -0.11 0.09 0.10 -0.04 1.89 1.93 2z0pA1 ILE 125 HG12 -0.30 -0.06 -0.11 -0.04 1.49 0.99 2z0pA1 ILE 125 HG13 -0.62 0.18 0.06 -0.04 1.21 0.78 2z0pA1 ILE 125 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.66 2z0pA1 ILE 125 HD13 -0.10 -0.03 -0.15 -0.04 0.88 0.56 2z0pA1 HIS 126 H 0.04 0.47 -0.51 -0.55 8.41 7.86 2z0pA1 HIS 126 HA -0.07 0.06 0.50 -0.75 4.63 4.36 2z0pA1 HIS 126 HB2 -0.06 0.02 0.06 -0.04 3.26 3.24 2z0pA1 HIS 126 HB3 -0.08 0.11 0.13 -0.04 3.20 3.32 2z0pA1 HIS 126 HD2 -0.08 0.02 -0.10 -0.04 6.97 6.76 2z0pA1 HIS 126 HE1 -0.05 -0.01 -0.02 -0.04 7.75 7.63 2z0pA1 GLN 127 H -0.11 0.54 -0.03 -0.55 8.47 8.32 2z0pA1 GLN 127 HA -0.29 0.03 0.52 -0.75 4.36 3.87 2z0pA1 GLN 127 HB2 -0.29 0.08 0.11 -0.04 2.15 2.01 2z0pA1 GLN 127 HB3 -0.24 -0.07 -0.04 -0.04 2.02 1.63 2z0pA1 GLN 127 HG2 -0.12 0.18 0.05 -0.04 2.40 2.47 2z0pA1 GLN 127 HG3 -0.24 -0.03 -0.06 -0.04 2.39 2.02 2z0pA1 GLN 127 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.90 2z0pA1 GLN 127 HE22 0.12 0.01 -0.05 -0.04 7.69 7.74 2z0pA1 LEU 128 H -0.08 0.72 -0.11 -0.55 8.37 8.36 2z0pA1 LEU 128 HA -0.04 0.03 0.43 -0.75 4.35 4.01 2z0pA1 LEU 128 HB2 0.03 0.11 0.01 -0.04 1.64 1.75 2z0pA1 LEU 128 HB3 0.04 -0.01 -0.08 -0.04 1.64 1.55 2z0pA1 LEU 128 HG 0.16 -0.02 -0.08 -0.04 1.64 1.65 2z0pA1 LEU 128 HD13 0.36 -0.01 -0.18 -0.04 0.93 1.06 2z0pA1 LEU 128 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.91 2z0pA1 LYS 129 H -0.14 0.32 -0.48 -0.55 8.42 7.56 2z0pA1 LYS 129 HA -0.11 0.05 0.44 -0.75 4.32 3.96 2z0pA1 LYS 129 HB2 -0.18 0.19 0.16 -0.04 1.87 2.00 2z0pA1 LYS 129 HB3 -0.13 -0.05 -0.01 -0.04 1.79 1.56 2z0pA1 LYS 129 HG2 -0.07 -0.05 0.04 -0.04 1.46 1.34 2z0pA1 LYS 129 HG3 -0.07 0.10 0.07 -0.04 1.46 1.52 2z0pA1 LYS 129 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 2z0pA1 LYS 129 HD3 -0.05 -0.06 0.02 -0.04 1.68 1.54 2z0pA1 LYS 129 HE2 -0.06 0.05 0.01 -0.04 2.99 2.94 2z0pA1 LYS 129 HE3 -0.05 -0.09 -0.01 -0.04 2.99 2.81 2z0pA1 ASN 130 H -0.28 0.31 -0.22 -0.55 8.53 7.79 2z0pA1 ASN 130 HA -0.25 0.06 0.44 -0.75 4.76 4.26 2z0pA1 ASN 130 HB2 -0.24 0.10 0.13 -0.04 2.88 2.83 2z0pA1 ASN 130 HB3 -0.21 -0.05 -0.00 -0.04 2.79 2.49 2z0pA1 ASN 130 HD21 -0.53 -0.06 -0.06 -0.04 7.03 6.35 2z0pA1 ASN 130 HD22 -0.30 -0.04 0.02 -0.04 7.74 7.38 2z0pA1 VAL 131 H -0.22 0.37 -0.25 -0.55 8.24 7.59 2z0pA1 VAL 131 HA -0.41 0.04 0.51 -0.75 4.13 3.52 2z0pA1 VAL 131 HB -0.10 0.08 0.08 -0.04 2.12 2.13 2z0pA1 VAL 131 HG13 -0.05 -0.02 -0.05 -0.04 0.97 0.81 2z0pA1 VAL 131 HG23 -0.11 0.03 -0.04 -0.04 0.95 0.79 2z0pA1 ILE 132 H -0.16 0.47 -0.16 -0.55 8.25 7.86 2z0pA1 ILE 132 HA -0.06 0.11 0.49 -0.75 4.18 3.96 2z0pA1 ILE 132 HB -0.03 0.03 0.01 -0.04 1.89 1.86 2z0pA1 ILE 132 HG12 -0.10 0.16 0.24 -0.04 1.49 1.75 2z0pA1 ILE 132 HG13 -0.08 0.05 -0.22 -0.04 1.21 0.92 2z0pA1 ILE 132 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.87 2z0pA1 ILE 132 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.59 2z0pA1 ARG 133 H -0.29 0.22 -0.64 -0.55 8.46 7.19 2z0pA1 ARG 133 HA -0.09 0.01 0.37 -0.75 4.34 3.87 2z0pA1 ARG 133 HB2 -0.23 0.15 0.20 -0.04 1.90 1.99 2z0pA1 ARG 133 HB3 -0.44 0.12 0.04 -0.04 1.80 1.47 2z0pA1 ARG 133 HG2 -0.01 -0.03 0.00 -0.04 1.67 1.60 2z0pA1 ARG 133 HG3 -0.06 -0.04 0.07 -0.04 1.67 1.61 2z0pA1 ARG 133 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.16 2z0pA1 ARG 133 HD3 -0.01 -0.07 0.01 -0.04 3.22 3.11 2z0pA1 TYR 134 H -0.31 0.26 -0.66 -0.55 8.29 7.03 2z0pA1 TYR 134 HA -0.01 0.08 0.50 -0.75 4.56 4.37 2z0pA1 TYR 134 HB2 -0.02 0.09 0.02 -0.04 3.06 3.11 2z0pA1 TYR 134 HB3 -0.01 -0.10 0.13 -0.04 2.98 2.96 2z0pA1 TYR 134 HD2 -0.03 0.02 -0.07 -0.04 7.15 7.03 2z0pA1 TYR 134 HE2 -0.05 -0.07 -0.00 -0.04 6.85 6.69 2z0pA1 ASN 135 H 0.03 0.73 -0.31 -0.55 8.53 8.43 2z0pA1 ASN 135 HA 0.06 0.02 0.72 -0.75 4.76 4.81 2z0pA1 ASN 135 HB2 0.02 0.12 0.08 -0.04 2.88 3.05 2z0pA1 ASN 135 HB3 0.03 -0.16 0.04 -0.04 2.79 2.67 2z0pA1 ASN 135 HD21 0.02 0.09 0.13 -0.04 7.03 7.23 2z0pA1 ASN 135 HD22 0.01 0.09 0.12 -0.04 7.74 7.93 2z0pA1 SER 136 H 0.03 0.09 0.17 -0.55 8.46 8.21 2z0pA1 SER 136 HA 0.03 0.17 0.57 -0.75 4.49 4.51 2z0pA1 SER 136 HB2 0.02 -0.02 0.09 -0.04 3.95 4.00 2z0pA1 SER 136 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 2z0pA1 ASP 137 H 0.02 0.08 -0.16 -0.55 8.40 7.80 2z0pA1 ASP 137 HA 0.01 0.20 0.78 -0.75 4.63 4.87 2z0pA1 ASP 137 HB2 0.02 -0.06 0.09 -0.04 2.71 2.71 2z0pA1 ASP 137 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 2z0pA1 LEU 138 H 0.01 0.16 -0.04 -0.55 8.37 7.95 2z0pA1 LEU 138 HA 0.01 0.08 0.64 -0.75 4.35 4.33 2z0pA1 LEU 138 HB2 -0.01 -0.07 0.00 -0.04 1.64 1.53 2z0pA1 LEU 138 HB3 -0.01 0.18 0.14 -0.04 1.64 1.91 2z0pA1 LEU 138 HG 0.00 -0.01 -0.04 -0.04 1.64 1.54 2z0pA1 LEU 138 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 2z0pA1 LEU 138 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 2z0pA1 VAL 139 H 0.01 0.49 0.28 -0.55 8.24 8.47 2z0pA1 VAL 139 HA 0.00 0.09 0.74 -0.75 4.13 4.21 2z0pA1 VAL 139 HB 0.01 -0.18 0.10 -0.04 2.12 2.00 2z0pA1 VAL 139 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 2z0pA1 VAL 139 HG23 0.02 0.04 -0.07 -0.04 0.95 0.90 2z0pA1 GLN 140 H 0.00 0.09 0.19 -0.55 8.47 8.21 2z0pA1 GLN 140 HA -0.00 0.17 0.57 -0.75 4.36 4.34 2z0pA1 GLN 140 HB2 0.00 -0.03 0.00 -0.04 2.15 2.08 2z0pA1 GLN 140 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2z0pA1 GLN 140 HG2 -0.00 -0.00 0.04 -0.04 2.40 2.40 2z0pA1 GLN 140 HG3 0.00 0.12 0.03 -0.04 2.39 2.50 2z0pA1 GLN 140 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.94 2z0pA1 GLN 140 HE22 -0.00 0.02 0.03 -0.04 7.69 7.70 2z0pA1 LYS 141 H 0.01 0.02 -0.04 -0.55 8.42 7.85 2z0pA1 LYS 141 HA 0.11 0.28 0.97 -0.75 4.32 4.93 2z0pA1 LYS 141 HB2 -0.06 -0.08 -0.09 -0.04 1.87 1.60 2z0pA1 LYS 141 HB3 -0.06 -0.05 -0.19 -0.04 1.79 1.45 2z0pA1 LYS 141 HG2 0.00 0.01 -0.42 -0.04 1.46 1.01 2z0pA1 LYS 141 HG3 -0.02 -0.08 -0.16 -0.04 1.46 1.16 2z0pA1 LYS 141 HD2 -0.06 0.27 -0.14 -0.04 1.69 1.71 2z0pA1 LYS 141 HD3 -0.04 -0.10 -0.35 -0.04 1.68 1.15 2z0pA1 LYS 141 HE2 -0.02 0.01 -0.10 -0.04 2.99 2.84 2z0pA1 LYS 141 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.81 2z0pA1 TYR 142 H -0.02 0.55 0.19 -0.55 8.29 8.46 2z0pA1 TYR 142 HA -0.18 0.06 0.47 -0.75 4.56 4.16 2z0pA1 TYR 142 HB2 -0.03 0.00 -0.06 -0.04 3.06 2.93 2z0pA1 TYR 142 HB3 -0.04 0.14 -0.48 -0.04 2.98 2.55 2z0pA1 TYR 142 HD2 -0.02 0.05 -0.30 -0.04 7.15 6.83 2z0pA1 TYR 142 HE2 -0.01 0.09 -0.24 -0.04 6.85 6.65 2z0pA1 HIS 143 H -0.05 0.24 0.04 -0.55 8.41 8.09 2z0pA1 HIS 143 HA -0.37 0.07 0.69 -0.75 4.63 4.27 2z0pA1 HIS 143 HB2 -0.16 0.08 0.13 -0.04 3.26 3.27 2z0pA1 HIS 143 HB3 -0.23 -0.01 -0.01 -0.04 3.20 2.92 2z0pA1 HIS 143 HD2 -0.40 0.05 -0.06 -0.04 6.97 6.52 2z0pA1 HIS 143 HE1 -0.24 0.01 -0.15 -0.04 7.75 7.32 2z0pA1 PRO 144 HA 0.01 0.15 0.37 -0.51 4.44 4.46 2z0pA1 PRO 144 HB2 -0.07 0.01 -0.03 -0.04 2.28 2.15 2z0pA1 PRO 144 HB3 -0.01 -0.00 0.04 -0.04 2.02 2.01 2z0pA1 PRO 144 HG2 -0.24 0.05 -0.01 -0.04 2.03 1.79 2z0pA1 PRO 144 HG3 -0.84 0.06 -0.10 -0.04 2.03 1.10 2z0pA1 PRO 144 HD2 -0.23 0.06 0.14 -0.04 3.68 3.61 2z0pA1 PRO 144 HD3 -0.69 0.48 0.28 -0.04 3.65 3.68 2z0pA1 CYS 145 H 0.05 0.01 -0.37 -0.55 8.50 7.65 2z0pA1 CYS 145 HA -0.03 0.25 0.90 -0.75 4.58 4.94 2z0pA1 CYS 145 HB2 0.11 -0.17 -0.18 -0.04 2.97 2.69 2z0pA1 CYS 145 HB3 0.11 0.04 -0.05 -0.04 2.97 3.03 2z0pA1 PHE 146 H 0.13 0.18 0.03 -0.55 8.34 8.12 2z0pA1 PHE 146 HA -0.17 0.10 0.29 -0.75 4.62 4.09 2z0pA1 PHE 146 HB2 -0.08 -0.05 -0.00 -0.04 3.15 2.97 2z0pA1 PHE 146 HB3 -0.20 0.03 -0.18 -0.04 3.06 2.67 2z0pA1 PHE 146 HD2 -0.64 -0.02 -0.08 -0.04 7.28 6.50 2z0pA1 PHE 146 HE2 -0.12 -0.01 -0.03 -0.04 7.38 7.17 2z0pA1 PHE 146 HZ -0.10 0.00 -0.10 -0.04 7.32 7.08 2z0pA1 TRP 147 H 0.47 0.23 0.04 -0.55 7.97 8.16 2z0pA1 TRP 147 HA -0.34 0.05 0.62 -0.75 4.62 4.20 2z0pA1 TRP 147 HB2 -1.04 0.04 0.03 -0.04 3.23 2.22 2z0pA1 TRP 147 HB3 -0.05 0.02 0.19 -0.04 3.23 3.35 2z0pA1 TRP 147 HD1 -1.84 -0.02 -0.30 -0.04 7.22 5.02 2z0pA1 TRP 147 HE1 -0.21 0.46 -0.26 -0.04 10.20 10.14 2z0pA1 TRP 147 HE3 -0.02 0.02 0.08 -0.04 7.59 7.64 2z0pA1 TRP 147 HZ2 -0.08 0.12 -0.05 -0.04 7.44 7.39 2z0pA1 TRP 147 HZ3 -0.04 0.04 0.00 -0.04 7.13 7.10 2z0pA1 TRP 147 HH2 -0.05 0.05 0.02 -0.04 7.19 7.17 2z0pA1 ILE 148 H -0.32 0.33 0.02 -0.55 8.25 7.74 2z0pA1 ILE 148 HA -0.29 0.17 1.02 -0.75 4.18 4.32 2z0pA1 ILE 148 HB -0.07 -0.01 -0.20 -0.04 1.89 1.57 2z0pA1 ILE 148 HG12 -0.15 0.02 -0.24 -0.04 1.49 1.08 2z0pA1 ILE 148 HG13 -0.10 -0.00 0.05 -0.04 1.21 1.12 2z0pA1 ILE 148 HG23 -0.10 0.01 -0.00 -0.04 0.93 0.79 2z0pA1 ILE 148 HD13 -0.10 -0.00 -0.04 -0.04 0.88 0.70 2z0pA1 ASP 149 H -0.44 0.16 0.13 -0.55 8.40 7.70 2z0pA1 ASP 149 HA -0.26 0.03 0.35 -0.75 4.63 3.99 2z0pA1 ASP 149 HB2 -0.24 0.36 0.22 -0.04 2.71 3.01 2z0pA1 ASP 149 HB3 -0.18 -0.01 0.25 -0.04 2.70 2.72 2z0pA1 GLY 150 H -1.17 0.09 -0.03 -0.55 8.43 6.78 2z0pA1 GLY 150 HA2 -0.09 0.03 0.30 -0.51 4.01 3.73 2z0pA1 GLY 150 HA3 -0.18 0.08 0.40 -0.51 4.01 3.79 2z0pA1 GLN 151 H -0.90 0.21 -0.72 -0.55 8.47 6.52 2z0pA1 GLN 151 HA -0.16 0.29 0.70 -0.75 4.36 4.44 2z0pA1 GLN 151 HB2 -0.06 0.04 -0.15 -0.04 2.15 1.94 2z0pA1 GLN 151 HB3 -0.12 0.02 -0.32 -0.04 2.02 1.56 2z0pA1 GLN 151 HG2 -0.20 0.09 -0.14 -0.04 2.40 2.12 2z0pA1 GLN 151 HG3 -0.25 -0.06 -0.37 -0.04 2.39 1.67 2z0pA1 GLN 151 HE21 -0.04 -0.02 -0.11 -0.04 6.97 6.76 2z0pA1 GLN 151 HE22 -0.09 -0.00 -0.15 -0.04 7.69 7.41 2z0pA1 TYR 152 H 0.10 0.62 0.04 -0.55 8.29 8.51 2z0pA1 TYR 152 HA -0.04 0.18 0.73 -0.75 4.56 4.67 2z0pA1 TYR 152 HB2 -0.03 -0.02 0.16 -0.04 3.06 3.12 2z0pA1 TYR 152 HB3 -0.02 -0.21 0.02 -0.04 2.98 2.73 2z0pA1 TYR 152 HD2 0.02 0.06 -0.22 -0.04 7.15 6.96 2z0pA1 TYR 152 HE2 0.03 0.13 -0.04 -0.04 6.85 6.93 2z0pA1 LEU 153 H 0.03 0.51 0.25 -0.55 8.37 8.62 2z0pA1 LEU 153 HA 0.00 0.08 0.29 -0.75 4.35 3.97 2z0pA1 LEU 153 HB2 0.07 0.02 0.07 -0.04 1.64 1.75 2z0pA1 LEU 153 HB3 0.03 -0.00 0.15 -0.04 1.64 1.77 2z0pA1 LEU 153 HG -0.06 0.04 0.13 -0.04 1.64 1.71 2z0pA1 LEU 153 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 2z0pA1 LEU 153 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.77 2z0pA1 CYS 154 H 0.15 -0.03 -0.82 -0.55 8.50 7.26 2z0pA1 CYS 154 HA 0.04 0.27 0.91 -0.75 4.58 5.05 2z0pA1 CYS 154 HB2 0.01 0.08 0.08 -0.04 2.97 3.10 2z0pA1 CYS 154 HB3 0.05 -0.03 -0.07 -0.04 2.97 2.89 2z0pA1 CYS 155 H 0.11 0.12 0.13 -0.55 8.50 8.32 2z0pA1 CYS 155 HA 0.04 0.18 0.64 -0.75 4.58 4.69 2z0pA1 CYS 155 HB2 0.06 0.02 0.12 -0.04 2.97 3.13 2z0pA1 CYS 155 HB3 0.05 0.14 -0.18 -0.04 2.97 2.94 2z0pA1 SER 156 H 0.10 0.62 0.34 -0.55 8.46 8.98 2z0pA1 SER 156 HA 0.04 0.06 0.28 -0.75 4.49 4.11 2z0pA1 SER 156 HB2 0.04 0.28 0.04 -0.04 3.95 4.27 2z0pA1 SER 156 HB3 0.02 -0.05 0.12 -0.04 3.93 3.99 2z0pA1 GLN 157 H 0.15 -0.01 -0.36 -0.55 8.47 7.71 2z0pA1 GLN 157 HA 0.11 0.08 0.47 -0.75 4.36 4.26 2z0pA1 GLN 157 HB2 0.22 0.01 -0.04 -0.04 2.15 2.30 2z0pA1 GLN 157 HB3 0.17 -0.07 0.02 -0.04 2.02 2.10 2z0pA1 GLN 157 HG2 0.09 0.02 -0.02 -0.04 2.40 2.45 2z0pA1 GLN 157 HG3 0.12 0.02 -0.08 -0.04 2.39 2.40 2z0pA1 GLN 157 HE21 0.06 0.19 -0.16 -0.04 6.97 7.02 2z0pA1 GLN 157 HE22 0.13 -0.08 -0.10 -0.04 7.69 7.60 2z0pA1 THR 158 H 0.14 0.02 0.18 -0.55 8.28 8.06 2z0pA1 THR 158 HA 0.23 0.29 0.95 -0.75 4.39 5.11 2z0pA1 THR 158 HB 0.11 -0.13 0.17 -0.04 4.32 4.42 2z0pA1 THR 158 HG23 0.15 0.07 -0.07 -0.04 1.22 1.33 2z0pA1 ALA 159 H 0.13 -0.00 0.08 -0.55 8.40 8.07 2z0pA1 ALA 159 HA 0.05 0.05 0.40 -0.75 4.34 4.09 2z0pA1 ALA 159 HB3 0.06 -0.00 0.02 -0.04 1.41 1.45 2z0pA1 LYS 160 H -0.19 0.15 0.20 -0.55 8.42 8.02 2z0pA1 LYS 160 HA -0.61 0.11 0.35 -0.75 4.32 3.41 2z0pA1 LYS 160 HB2 -0.36 -0.07 0.17 -0.04 1.87 1.57 2z0pA1 LYS 160 HB3 -0.40 -0.01 0.02 -0.04 1.79 1.36 2z0pA1 LYS 160 HG2 -1.70 0.01 0.07 -0.04 1.46 -0.21 2z0pA1 LYS 160 HG3 -1.19 0.00 0.08 -0.04 1.46 0.31 2z0pA1 LYS 160 HD2 -0.44 -0.05 -0.01 -0.04 1.69 1.15 2z0pA1 LYS 160 HD3 -0.52 0.03 0.01 -0.04 1.68 1.15 2z0pA1 LYS 160 HE2 -0.65 -0.03 0.01 -0.04 2.99 2.28 2z0pA1 LYS 160 HE3 -0.38 0.28 -0.02 -0.04 2.99 2.83 2z0pA1 ASN 161 H -0.07 0.02 -0.21 -0.55 8.53 7.72 2z0pA1 ASN 161 HA 0.01 0.23 0.64 -0.75 4.76 4.90 2z0pA1 ASN 161 HB2 -0.05 0.04 0.15 -0.04 2.88 2.98 2z0pA1 ASN 161 HB3 -0.10 0.03 0.16 -0.04 2.79 2.83 2z0pA1 ASN 161 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.93 2z0pA1 ASN 161 HD22 -0.03 0.04 0.07 -0.04 7.74 7.78 2z0pA1 ALA 162 H 0.16 0.57 -0.82 -0.55 8.40 7.77 2z0pA1 ALA 162 HA 0.08 -0.06 0.39 -0.75 4.34 4.00 2z0pA1 ALA 162 HB3 0.17 -0.04 -0.04 -0.04 1.41 1.47 2z0pA1 MET 163 H 0.05 0.02 0.08 -0.55 8.47 8.07 2z0pA1 MET 163 HA -0.02 0.03 0.25 -0.75 4.52 4.03 2z0pA1 MET 163 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.19 2z0pA1 MET 163 HB3 -0.01 -0.04 0.02 -0.04 2.03 1.97 2z0pA1 MET 163 HG2 -0.08 0.29 -0.26 -0.04 2.63 2.54 2z0pA1 MET 163 HG3 -0.04 -0.07 0.01 -0.04 2.56 2.42 2z0pA1 MET 163 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 2z0pA1 GLY 164 H -0.15 0.07 -0.02 -0.55 8.43 7.79 2z0pA1 GLY 164 HA2 -1.28 0.04 0.15 -0.51 4.01 2.42 2z0pA1 GLY 164 HA3 -0.35 -0.03 -0.05 -0.51 4.01 3.07 2z0pA1 CYS 165 H -0.83 0.10 -0.10 -0.55 8.50 7.13 2z0pA1 CYS 165 HA -0.14 0.15 0.54 -0.75 4.58 4.38 2z0pA1 CYS 165 HB2 -0.04 0.03 0.16 -0.04 2.97 3.08 2z0pA1 CYS 165 HB3 -0.01 -0.01 0.02 -0.04 2.97 2.92 2z0pA1 GLN 166 H -0.22 0.06 -0.54 -0.55 8.47 7.22 2z0pA1 GLN 166 HA -0.07 0.03 0.54 -0.75 4.36 4.11 2z0pA1 GLN 166 HB2 -0.17 0.11 -0.14 -0.04 2.15 1.91 2z0pA1 GLN 166 HB3 -0.38 0.09 -0.01 -0.04 2.02 1.67 2z0pA1 GLN 166 HG2 -0.05 -0.06 -0.05 -0.04 2.40 2.21 2z0pA1 GLN 166 HG3 0.04 0.27 -0.27 -0.04 2.39 2.39 2z0pA1 GLN 166 HE21 -0.01 -0.04 0.05 -0.04 6.97 6.93 2z0pA1 GLN 166 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 2z0pA1 ILE 167 H -0.00 0.11 0.10 -0.55 8.25 7.91 2z0pA1 ILE 167 HA 0.03 0.06 0.40 -0.75 4.18 3.92 2z0pA1 ILE 167 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 2z0pA1 ILE 167 HG12 0.00 0.01 -0.02 -0.04 1.49 1.45 2z0pA1 ILE 167 HG13 -0.00 -0.06 0.04 -0.04 1.21 1.15 2z0pA1 ILE 167 HG23 0.02 0.03 -0.07 -0.04 0.93 0.86 2z0pA1 ILE 167 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 2z0pA1 LEU 168 H 0.05 0.69 0.34 -0.55 8.37 8.91 2z0pA1 LEU 168 HA 0.08 0.08 0.18 -0.75 4.35 3.93 2z0pA1 LEU 168 HB2 0.00 0.43 0.19 -0.04 1.64 2.22 2z0pA1 LEU 168 HB3 -0.03 -0.07 0.09 -0.04 1.64 1.58 2z0pA1 LEU 168 HG -0.10 0.05 -0.04 -0.04 1.64 1.52 2z0pA1 LEU 168 HD13 -0.27 -0.01 -0.02 -0.04 0.93 0.59 2z0pA1 LEU 168 HD23 -0.06 -0.01 -0.38 -0.04 0.89 0.40