============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 2 0.900 -9.001 20.265 7.528 -99.200 -91.000 TRP 12 1.040 -0.591 31.863 -1.326 -99.200 -91.000 TRP6 12 1.020 0.484 30.234 0.004 -99.200 -91.000 HIS 14 0.900 -2.687 39.617 4.351 -99.200 -91.000 TYR 18 0.840 8.076 37.215 5.816 -99.200 -91.000 HIS 25 0.900 15.524 43.641 2.061 -99.200 -91.000 PHE 31 1.000 6.569 29.004 3.043 -99.200 -91.000 TYR 66 0.840 29.445 39.836 10.831 -99.200 -91.000 PHE 79 1.000 22.189 28.552 18.649 -99.200 -91.000 HIS 82 0.900 28.447 20.423 6.900 -99.200 -91.000 HIS 83 0.900 25.284 17.024 5.935 -99.200 -91.000 HIS 84 0.900 30.701 17.381 5.501 -99.200 -91.000 TRP 98 1.040 30.635 30.876 13.572 -99.200 -91.000 TRP6 98 1.020 29.735 28.685 13.562 -99.200 -91.000 PHE 100 1.000 26.178 30.894 17.710 -99.200 -91.000 TYR 103 0.840 13.792 33.434 15.135 -99.200 -91.000 TYR 112 0.840 23.038 36.303 23.718 -99.200 -91.000 PHE 121 1.000 35.438 24.211 25.457 -99.200 -91.000 TYR 122 0.840 31.537 23.767 22.154 -99.200 -91.000 TYR 123 0.840 35.800 26.806 15.286 -99.200 -91.000 TRP 126 1.040 32.939 19.983 17.569 -99.200 -91.000 TRP6 126 1.020 32.106 21.977 16.611 -99.200 -91.000 TRP 130 1.040 37.695 13.802 11.059 -99.200 -91.000 TRP6 130 1.020 39.797 13.890 9.987 -99.200 -91.000 TYR 131 0.840 43.374 15.130 13.362 -99.200 -91.000 HIS 135 0.900 42.220 10.382 10.096 -99.200 -91.000 TYR 147 0.840 30.990 28.171 24.829 -99.200 -91.000 HIS 151 0.900 32.585 31.362 27.240 -99.200 -91.000 TYR 156 0.840 15.949 42.182 18.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pviA1 SER 2 HA 0.02 -0.10 0.20 -0.75 4.49 3.85 2pviA1 SER 2 HB2 0.01 -0.01 0.03 -0.04 3.95 3.93 2pviA1 SER 2 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 2pviA1 HIS 3 H 0.11 0.03 0.11 -0.55 8.41 8.11 2pviA1 HIS 3 HA -0.01 0.21 0.62 -0.75 4.63 4.70 2pviA1 HIS 3 HB2 -0.01 0.07 0.10 -0.04 3.26 3.38 2pviA1 HIS 3 HB3 -0.01 -0.08 0.09 -0.04 3.20 3.15 2pviA1 HIS 3 HD2 -0.01 0.05 0.05 -0.04 6.97 7.02 2pviA1 HIS 3 HE1 -0.00 0.03 0.07 -0.04 7.75 7.81 2pviA1 PRO 4 HA -0.05 0.15 0.52 -0.51 4.44 4.55 2pviA1 PRO 4 HB2 -0.11 -0.03 0.11 -0.04 2.28 2.21 2pviA1 PRO 4 HB3 -0.07 0.06 0.09 -0.04 2.02 2.06 2pviA1 PRO 4 HG2 -0.26 0.06 0.11 -0.04 2.03 1.89 2pviA1 PRO 4 HG3 -0.17 0.11 0.09 -0.04 2.03 2.02 2pviA1 PRO 4 HD2 -1.82 0.06 0.25 -0.04 3.68 2.13 2pviA1 PRO 4 HD3 -0.48 0.26 0.25 -0.04 3.65 3.64 2pviA1 ASP 5 H 0.69 0.17 -0.07 -0.55 8.40 8.64 2pviA1 ASP 5 HA 0.10 0.08 0.34 -0.75 4.63 4.40 2pviA1 ASP 5 HB2 0.03 0.02 0.04 -0.04 2.71 2.76 2pviA1 ASP 5 HB3 0.03 0.00 0.04 -0.04 2.70 2.73 2pviA1 LEU 6 H 0.13 0.33 -0.74 -0.55 8.37 7.55 2pviA1 LEU 6 HA 0.02 -0.01 0.34 -0.75 4.35 3.94 2pviA1 LEU 6 HB2 0.03 -0.03 0.09 -0.04 1.64 1.69 2pviA1 LEU 6 HB3 0.02 0.16 0.06 -0.04 1.64 1.84 2pviA1 LEU 6 HG -0.02 -0.02 -0.11 -0.04 1.64 1.45 2pviA1 LEU 6 HD13 -0.06 -0.02 0.06 -0.04 0.93 0.87 2pviA1 LEU 6 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 2pviA1 ASN 7 H 0.04 0.47 -0.20 -0.55 8.53 8.29 2pviA1 ASN 7 HA 0.02 0.05 0.37 -0.75 4.76 4.45 2pviA1 ASN 7 HB2 0.03 0.05 0.08 -0.04 2.88 2.99 2pviA1 ASN 7 HB3 0.02 -0.00 0.02 -0.04 2.79 2.79 2pviA1 ASN 7 HD21 0.00 -0.00 0.04 -0.04 7.03 7.02 2pviA1 ASN 7 HD22 0.01 0.02 0.07 -0.04 7.74 7.79 2pviA1 LYS 8 H 0.05 0.30 -0.21 -0.55 8.42 8.01 2pviA1 LYS 8 HA 0.05 0.08 0.48 -0.75 4.32 4.18 2pviA1 LYS 8 HB2 0.05 0.12 0.14 -0.04 1.87 2.14 2pviA1 LYS 8 HB3 0.05 -0.01 0.01 -0.04 1.79 1.80 2pviA1 LYS 8 HG2 0.04 0.02 0.02 -0.04 1.46 1.49 2pviA1 LYS 8 HG3 0.05 -0.04 0.05 -0.04 1.46 1.47 2pviA1 LYS 8 HD2 0.05 -0.03 0.05 -0.04 1.69 1.72 2pviA1 LYS 8 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 2pviA1 LYS 8 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2pviA1 LYS 8 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 2pviA1 LEU 9 H 0.06 0.38 -0.10 -0.55 8.37 8.16 2pviA1 LEU 9 HA 0.15 0.00 0.40 -0.75 4.35 4.14 2pviA1 LEU 9 HB2 0.04 -0.01 0.11 -0.04 1.64 1.75 2pviA1 LEU 9 HB3 0.02 0.20 0.24 -0.04 1.64 2.06 2pviA1 LEU 9 HG -0.04 -0.01 0.01 -0.04 1.64 1.56 2pviA1 LEU 9 HD13 -0.08 -0.01 -0.14 -0.04 0.93 0.66 2pviA1 LEU 9 HD23 0.12 -0.01 -0.00 -0.04 0.89 0.96 2pviA1 LEU 10 H 0.04 0.55 -0.02 -0.55 8.37 8.40 2pviA1 LEU 10 HA 0.09 -0.02 0.34 -0.75 4.35 4.01 2pviA1 LEU 10 HB2 0.02 0.10 0.11 -0.04 1.64 1.84 2pviA1 LEU 10 HB3 0.03 0.00 0.01 -0.04 1.64 1.64 2pviA1 LEU 10 HG -0.08 -0.02 0.04 -0.04 1.64 1.54 2pviA1 LEU 10 HD13 -0.09 0.06 0.04 -0.04 0.93 0.89 2pviA1 LEU 10 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 2pviA1 GLU 11 H 0.09 0.29 -0.50 -0.55 8.60 7.94 2pviA1 GLU 11 HA 0.09 0.03 0.47 -0.75 4.29 4.12 2pviA1 GLU 11 HB2 0.06 0.05 0.15 -0.04 2.09 2.31 2pviA1 GLU 11 HB3 0.08 0.16 0.18 -0.04 1.99 2.37 2pviA1 GLU 11 HG2 0.10 -0.01 -0.12 -0.04 2.34 2.26 2pviA1 GLU 11 HG3 0.07 -0.03 0.08 -0.04 2.34 2.41 2pviA1 LEU 12 H 0.17 0.48 -0.05 -0.55 8.37 8.42 2pviA1 LEU 12 HA 0.23 0.08 0.65 -0.75 4.35 4.55 2pviA1 LEU 12 HB2 0.18 0.09 0.15 -0.04 1.64 2.02 2pviA1 LEU 12 HB3 0.11 -0.11 0.10 -0.04 1.64 1.70 2pviA1 LEU 12 HG 0.10 0.21 0.05 -0.04 1.64 1.96 2pviA1 LEU 12 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 2pviA1 LEU 12 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 2pviA1 TRP 13 H 0.36 0.39 -0.20 -0.55 7.97 7.98 2pviA1 TRP 13 HA 0.06 -0.09 0.24 -0.75 4.62 4.08 2pviA1 TRP 13 HB2 0.03 0.07 0.11 -0.04 3.23 3.40 2pviA1 TRP 13 HB3 0.01 0.10 0.07 -0.04 3.23 3.37 2pviA1 TRP 13 HD1 0.02 0.04 -0.12 -0.04 7.22 7.11 2pviA1 TRP 13 HE1 0.05 0.01 -0.04 -0.04 10.20 10.18 2pviA1 TRP 13 HE3 0.05 0.08 -0.05 -0.04 7.59 7.63 2pviA1 TRP 13 HZ2 0.12 0.01 -0.03 -0.04 7.44 7.49 2pviA1 TRP 13 HZ3 0.03 -0.01 -0.03 -0.04 7.13 7.08 2pviA1 TRP 13 HH2 0.11 -0.01 -0.03 -0.04 7.19 7.22 2pviA1 PRO 14 HA -0.04 0.02 0.48 -0.51 4.44 4.39 2pviA1 PRO 14 HB2 -0.20 0.03 0.01 -0.04 2.28 2.08 2pviA1 PRO 14 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 2pviA1 PRO 14 HG2 -0.28 0.05 0.02 -0.04 2.03 1.77 2pviA1 PRO 14 HG3 -0.06 0.06 0.06 -0.04 2.03 2.04 2pviA1 PRO 14 HD2 0.13 0.20 -0.31 -0.04 3.68 3.66 2pviA1 PRO 14 HD3 0.15 0.12 0.10 -0.04 3.65 3.97 2pviA1 HIS 15 H -0.14 0.44 -0.24 -0.55 8.41 7.92 2pviA1 HIS 15 HA -0.03 0.04 0.44 -0.75 4.63 4.33 2pviA1 HIS 15 HB2 -0.04 0.23 0.18 -0.04 3.26 3.59 2pviA1 HIS 15 HB3 -0.04 -0.05 0.04 -0.04 3.20 3.11 2pviA1 HIS 15 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 2pviA1 HIS 15 HE1 0.02 0.02 0.03 -0.04 7.75 7.78 2pviA1 ILE 16 H -0.18 0.39 -0.06 -0.55 8.25 7.86 2pviA1 ILE 16 HA -0.15 0.02 0.47 -0.75 4.18 3.77 2pviA1 ILE 16 HB -1.02 0.16 0.13 -0.04 1.89 1.12 2pviA1 ILE 16 HG12 -0.16 -0.03 -0.00 -0.04 1.49 1.25 2pviA1 ILE 16 HG13 -0.15 0.05 -0.02 -0.04 1.21 1.05 2pviA1 ILE 16 HG23 -0.48 -0.02 -0.08 -0.04 0.93 0.31 2pviA1 ILE 16 HD13 -0.17 -0.01 -0.11 -0.04 0.88 0.55 2pviA1 GLN 17 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 2pviA1 GLN 17 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2pviA1 GLN 17 H -0.36 0.55 -0.17 -0.55 8.47 7.95 2pviA1 GLN 17 HA -0.17 -0.01 0.39 -0.75 4.36 3.81 2pviA1 GLN 17 HB2 -0.14 -0.00 0.08 -0.04 2.15 2.05 2pviA1 GLN 17 HB3 -0.09 0.19 0.14 -0.04 2.02 2.22 2pviA1 GLN 17 HG2 0.03 0.01 -0.00 -0.04 2.40 2.39 2pviA1 GLN 17 HG3 -0.02 0.00 -0.13 -0.04 2.39 2.20 2pviA1 GLU 18 H -0.06 0.41 -0.25 -0.55 8.60 8.15 2pviA1 GLU 18 HA -0.02 0.02 0.45 -0.75 4.29 3.98 2pviA1 GLU 18 HB2 0.05 0.21 0.21 -0.04 2.09 2.51 2pviA1 GLU 18 HB3 0.03 -0.04 0.04 -0.04 1.99 1.97 2pviA1 GLU 18 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.30 2pviA1 GLU 18 HG3 -0.03 0.24 0.10 -0.04 2.34 2.61 2pviA1 TYR 19 H 0.06 0.40 -0.25 -0.55 8.29 7.96 2pviA1 TYR 19 HA -0.06 0.04 0.45 -0.75 4.56 4.23 2pviA1 TYR 19 HB2 -0.09 0.08 0.16 -0.04 3.06 3.17 2pviA1 TYR 19 HB3 -0.16 0.08 0.15 -0.04 2.98 3.02 2pviA1 TYR 19 HD2 -0.12 -0.01 -0.05 -0.04 7.15 6.93 2pviA1 TYR 19 HE2 -0.07 -0.04 0.02 -0.04 6.85 6.72 2pviA1 GLN 20 HE21 -0.07 -0.02 0.05 -0.04 6.97 6.89 2pviA1 GLN 20 HE22 -0.08 0.03 -0.21 -0.04 7.69 7.39 2pviA1 GLN 20 H -0.05 0.54 -0.07 -0.55 8.47 8.34 2pviA1 GLN 20 HA -0.13 -0.04 0.38 -0.75 4.36 3.81 2pviA1 GLN 20 HB2 -0.15 -0.05 0.10 -0.04 2.15 2.01 2pviA1 GLN 20 HB3 -0.09 0.14 0.16 -0.04 2.02 2.20 2pviA1 GLN 20 HG2 -0.04 -0.02 -0.00 -0.04 2.40 2.29 2pviA1 GLN 20 HG3 -0.05 0.05 -0.15 -0.04 2.39 2.20 2pviA1 ASP 21 H -0.07 0.51 -0.26 -0.55 8.40 8.04 2pviA1 ASP 21 HA -0.05 0.01 0.45 -0.75 4.63 4.29 2pviA1 ASP 21 HB2 -0.04 0.15 0.20 -0.04 2.71 2.98 2pviA1 ASP 21 HB3 -0.04 -0.04 0.03 -0.04 2.70 2.61 2pviA1 LEU 22 H -0.11 0.48 -0.14 -0.55 8.37 8.06 2pviA1 LEU 22 HA -0.04 0.01 0.38 -0.75 4.35 3.95 2pviA1 LEU 22 HB2 -0.09 0.04 0.14 -0.04 1.64 1.69 2pviA1 LEU 22 HB3 -0.28 0.10 0.15 -0.04 1.64 1.57 2pviA1 LEU 22 HG -0.08 0.00 -0.12 -0.04 1.64 1.40 2pviA1 LEU 22 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 2pviA1 LEU 22 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.70 2pviA1 ALA 23 H -0.22 0.51 -0.19 -0.55 8.40 7.95 2pviA1 ALA 23 HA -0.11 0.02 0.40 -0.75 4.34 3.89 2pviA1 ALA 23 HB3 -0.18 0.00 0.03 -0.04 1.41 1.23 2pviA1 LEU 24 H -0.08 0.59 -0.12 -0.55 8.37 8.21 2pviA1 LEU 24 HA -0.05 0.02 0.31 -0.75 4.35 3.88 2pviA1 LEU 24 HB2 -0.05 0.17 0.22 -0.04 1.64 1.94 2pviA1 LEU 24 HB3 -0.05 0.02 0.03 -0.04 1.64 1.60 2pviA1 LEU 24 HG -0.03 -0.05 -0.01 -0.04 1.64 1.50 2pviA1 LEU 24 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 2pviA1 LEU 24 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2pviA1 LYS 25 H -0.07 0.50 -0.24 -0.55 8.42 8.06 2pviA1 LYS 25 HA -0.13 -0.03 0.34 -0.75 4.32 3.75 2pviA1 LYS 25 HB2 -0.10 -0.02 0.12 -0.04 1.87 1.82 2pviA1 LYS 25 HB3 -0.12 0.23 0.12 -0.04 1.79 1.98 2pviA1 LYS 25 HG2 -0.52 0.02 -0.05 -0.04 1.46 0.88 2pviA1 LYS 25 HG3 -0.19 -0.06 0.09 -0.04 1.46 1.27 2pviA1 LYS 25 HD2 -0.09 -0.05 0.01 -0.04 1.69 1.52 2pviA1 LYS 25 HD3 -0.10 0.02 0.00 -0.04 1.68 1.56 2pviA1 LYS 25 HE2 -0.23 0.03 -0.01 -0.04 2.99 2.73 2pviA1 LYS 25 HE3 -0.12 -0.03 0.01 -0.04 2.99 2.81 2pviA1 HIS 26 H 0.01 0.33 -0.63 -0.55 8.41 7.57 2pviA1 HIS 26 HA -0.05 0.20 0.99 -0.75 4.63 5.01 2pviA1 HIS 26 HB2 -0.09 0.02 0.12 -0.04 3.26 3.27 2pviA1 HIS 26 HB3 -0.06 -0.07 0.21 -0.04 3.20 3.24 2pviA1 HIS 26 HD2 -0.04 0.00 0.01 -0.04 6.97 6.89 2pviA1 HIS 26 HE1 -0.06 -0.06 -0.03 -0.04 7.75 7.55 2pviA1 GLY 27 H -0.03 0.50 -0.17 -0.55 8.43 8.18 2pviA1 GLY 27 HA2 -0.02 -0.03 0.27 -0.51 4.01 3.72 2pviA1 GLY 27 HA3 -0.01 0.17 0.54 -0.51 4.01 4.20 2pviA1 ILE 28 H -0.02 0.59 -0.16 -0.55 8.25 8.10 2pviA1 ILE 28 HA -0.03 0.10 0.79 -0.75 4.18 4.28 2pviA1 ILE 28 HB -0.06 0.01 -0.04 -0.04 1.89 1.75 2pviA1 ILE 28 HG12 -0.03 0.01 -0.16 -0.04 1.49 1.26 2pviA1 ILE 28 HG13 -0.02 0.13 -0.33 -0.04 1.21 0.95 2pviA1 ILE 28 HG23 -0.05 -0.04 -0.27 -0.04 0.93 0.54 2pviA1 ILE 28 HD13 -0.05 0.01 -0.11 -0.04 0.88 0.69 2pviA1 ASN 29 H -0.02 0.20 0.07 -0.55 8.53 8.23 2pviA1 ASN 29 HA -0.03 0.16 0.46 -0.75 4.76 4.60 2pviA1 ASN 29 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.85 2pviA1 ASN 29 HB3 -0.01 -0.02 -0.02 -0.04 2.79 2.70 2pviA1 ASN 29 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 2pviA1 ASN 29 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.65 2pviA1 ASP 30 H -0.03 0.16 -0.20 -0.55 8.40 7.78 2pviA1 ASP 30 HA -0.05 0.14 0.64 -0.75 4.63 4.61 2pviA1 ASP 30 HB2 0.01 0.14 -0.24 -0.04 2.71 2.58 2pviA1 ASP 30 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 2pviA1 ILE 31 H -0.22 0.25 0.03 -0.55 8.25 7.76 2pviA1 ILE 31 HA -0.09 0.07 0.31 -0.75 4.18 3.71 2pviA1 ILE 31 HB -0.13 -0.04 0.04 -0.04 1.89 1.72 2pviA1 ILE 31 HG12 -0.56 -0.00 0.04 -0.04 1.49 0.93 2pviA1 ILE 31 HG13 -1.49 0.00 -0.15 -0.04 1.21 -0.47 2pviA1 ILE 31 HG23 -0.10 0.05 -0.16 -0.04 0.93 0.68 2pviA1 ILE 31 HD13 -0.33 0.02 -0.06 -0.04 0.88 0.47 2pviA1 PHE 32 H -0.06 0.07 -0.32 -0.55 8.34 7.48 2pviA1 PHE 32 HA 0.01 0.18 0.64 -0.75 4.62 4.70 2pviA1 PHE 32 HB2 0.04 0.02 0.02 -0.04 3.15 3.18 2pviA1 PHE 32 HB3 0.03 0.04 0.12 -0.04 3.06 3.21 2pviA1 PHE 32 HD2 0.04 0.04 -0.07 -0.04 7.28 7.25 2pviA1 PHE 32 HE2 0.03 0.03 -0.06 -0.04 7.38 7.34 2pviA1 PHE 32 HZ -0.11 0.02 -0.04 -0.04 7.32 7.14 2pviA1 GLN 33 HE21 0.06 -0.04 -0.07 -0.04 6.97 6.88 2pviA1 GLN 33 HE22 0.03 0.04 -0.04 -0.04 7.69 7.68 2pviA1 GLN 33 H 0.06 0.33 -0.29 -0.55 8.47 8.03 2pviA1 GLN 33 HA 0.06 0.20 0.87 -0.75 4.36 4.74 2pviA1 GLN 33 HB2 0.04 0.04 -0.02 -0.04 2.15 2.17 2pviA1 GLN 33 HB3 0.03 0.02 0.06 -0.04 2.02 2.08 2pviA1 GLN 33 HG2 0.07 0.11 -0.11 -0.04 2.40 2.43 2pviA1 GLN 33 HG3 0.09 -0.09 -0.27 -0.04 2.39 2.08 2pviA1 ASP 34 H 0.01 0.19 0.13 -0.55 8.40 8.18 2pviA1 ASP 34 HA -0.01 0.05 0.33 -0.75 4.63 4.25 2pviA1 ASP 34 HB2 -0.01 0.11 -0.20 -0.04 2.71 2.57 2pviA1 ASP 34 HB3 -0.02 0.05 0.17 -0.04 2.70 2.85 2pviA1 ASN 35 H 0.00 0.07 -0.29 -0.55 8.53 7.77 2pviA1 ASN 35 HA -0.03 0.01 0.20 -0.75 4.76 4.19 2pviA1 ASN 35 HB2 -0.02 0.19 -0.23 -0.04 2.88 2.78 2pviA1 ASN 35 HB3 -0.04 -0.09 0.19 -0.04 2.79 2.80 2pviA1 ASN 35 HD21 0.00 0.04 -0.05 -0.04 7.03 6.97 2pviA1 ASN 35 HD22 0.01 0.05 -0.06 -0.04 7.74 7.70 2pviA1 GLY 36 H -0.00 0.52 -0.38 -0.55 8.43 8.02 2pviA1 GLY 36 HA2 -0.02 0.06 0.26 -0.51 4.01 3.80 2pviA1 GLY 36 HA3 -0.03 0.19 0.33 -0.51 4.01 3.98 2pviA1 GLY 37 H -0.01 0.45 -0.01 -0.55 8.43 8.32 2pviA1 GLY 37 HA2 0.15 0.05 0.39 -0.51 4.01 4.09 2pviA1 GLY 37 HA3 0.07 0.05 0.28 -0.51 4.01 3.89 2pviA1 LYS 38 H -0.04 0.27 -0.43 -0.55 8.42 7.67 2pviA1 LYS 38 HA 0.00 0.12 0.66 -0.75 4.32 4.34 2pviA1 LYS 38 HB2 -0.13 0.12 0.11 -0.04 1.87 1.93 2pviA1 LYS 38 HB3 -0.22 -0.03 -0.05 -0.04 1.79 1.45 2pviA1 LYS 38 HG2 -0.65 0.05 -0.06 -0.04 1.46 0.76 2pviA1 LYS 38 HG3 -0.23 -0.08 -0.10 -0.04 1.46 1.01 2pviA1 LYS 38 HD2 -0.28 -0.03 -0.05 -0.04 1.69 1.30 2pviA1 LYS 38 HD3 -1.01 -0.01 -0.11 -0.04 1.68 0.52 2pviA1 LYS 38 HE2 -0.39 0.11 -0.03 -0.04 2.99 2.64 2pviA1 LYS 38 HE3 -0.19 -0.05 -0.06 -0.04 2.99 2.65 2pviA1 LEU 39 H -0.01 0.67 0.09 -0.55 8.37 8.56 2pviA1 LEU 39 HA 0.01 -0.02 0.31 -0.75 4.35 3.90 2pviA1 LEU 39 HB2 -0.02 0.04 0.05 -0.04 1.64 1.67 2pviA1 LEU 39 HB3 -0.03 0.13 0.10 -0.04 1.64 1.81 2pviA1 LEU 39 HG -0.03 0.02 -0.20 -0.04 1.64 1.38 2pviA1 LEU 39 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 2pviA1 LEU 39 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 2pviA1 LEU 40 H -0.02 0.36 -0.41 -0.55 8.37 7.75 2pviA1 LEU 40 HA -0.09 0.08 0.30 -0.75 4.35 3.88 2pviA1 LEU 40 HB2 -0.12 0.02 0.03 -0.04 1.64 1.53 2pviA1 LEU 40 HB3 -0.07 0.08 -0.00 -0.04 1.64 1.61 2pviA1 LEU 40 HG -0.19 -0.01 -0.27 -0.04 1.64 1.12 2pviA1 LEU 40 HD13 -0.19 0.01 -0.02 -0.04 0.93 0.69 2pviA1 LEU 40 HD23 -0.53 -0.02 -0.10 -0.04 0.89 0.21 2pviA1 GLN 41 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2pviA1 GLN 41 HE22 0.09 -0.02 0.07 -0.04 7.69 7.79 2pviA1 GLN 41 H 0.03 0.29 -0.26 -0.55 8.47 7.99 2pviA1 GLN 41 HA -0.03 0.04 0.43 -0.75 4.36 4.05 2pviA1 GLN 41 HB2 0.11 0.04 0.16 -0.04 2.15 2.42 2pviA1 GLN 41 HB3 0.13 0.10 0.15 -0.04 2.02 2.37 2pviA1 GLN 41 HG2 -0.03 -0.03 -0.12 -0.04 2.40 2.19 2pviA1 GLN 41 HG3 0.01 -0.00 0.05 -0.04 2.39 2.40 2pviA1 VAL 42 H 0.02 0.43 -0.18 -0.55 8.24 7.96 2pviA1 VAL 42 HA -0.09 -0.01 0.34 -0.75 4.13 3.62 2pviA1 VAL 42 HB -0.00 0.15 0.07 -0.04 2.12 2.30 2pviA1 VAL 42 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.69 2pviA1 VAL 42 HG23 0.08 -0.00 -0.07 -0.04 0.95 0.91 2pviA1 LEU 43 H -0.07 0.53 -0.20 -0.55 8.37 8.08 2pviA1 LEU 43 HA -0.09 -0.08 0.26 -0.75 4.35 3.68 2pviA1 LEU 43 HB2 -0.13 0.09 0.11 -0.04 1.64 1.67 2pviA1 LEU 43 HB3 -0.09 0.18 -0.01 -0.04 1.64 1.67 2pviA1 LEU 43 HG -0.06 0.26 -0.04 -0.04 1.64 1.76 2pviA1 LEU 43 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2pviA1 LEU 43 HD23 -0.06 -0.03 -0.32 -0.04 0.89 0.45 2pviA1 LEU 44 H -0.14 0.46 -0.14 -0.55 8.37 8.00 2pviA1 LEU 44 HA -0.14 0.07 0.42 -0.75 4.35 3.95 2pviA1 LEU 44 HB2 -0.12 0.03 0.09 -0.04 1.64 1.60 2pviA1 LEU 44 HB3 -0.12 -0.05 0.05 -0.04 1.64 1.49 2pviA1 LEU 44 HG -0.26 0.24 0.08 -0.04 1.64 1.66 2pviA1 LEU 44 HD13 -0.17 -0.03 -0.03 -0.04 0.93 0.66 2pviA1 LEU 44 HD23 -0.58 -0.01 -0.03 -0.04 0.89 0.23 2pviA1 ILE 45 H -0.12 0.37 -0.24 -0.55 8.25 7.71 2pviA1 ILE 45 HA -0.08 0.05 0.53 -0.75 4.18 3.93 2pviA1 ILE 45 HB -0.21 0.04 0.14 -0.04 1.89 1.82 2pviA1 ILE 45 HG12 -0.16 -0.03 0.01 -0.04 1.49 1.27 2pviA1 ILE 45 HG13 -0.16 0.14 0.05 -0.04 1.21 1.20 2pviA1 ILE 45 HG23 -0.28 -0.02 -0.12 -0.04 0.93 0.47 2pviA1 ILE 45 HD13 -0.60 -0.04 -0.07 -0.04 0.88 0.13 2pviA1 THR 46 H -0.10 0.49 -0.02 -0.55 8.28 8.10 2pviA1 THR 46 HA -0.05 0.12 0.49 -0.75 4.39 4.19 2pviA1 THR 46 HB -0.11 -0.06 0.01 -0.04 4.32 4.12 2pviA1 THR 46 HG23 -0.09 0.00 -0.05 -0.04 1.22 1.04 2pviA1 GLY 47 H -0.07 0.51 -0.12 -0.55 8.43 8.20 2pviA1 GLY 47 HA2 -0.04 0.04 0.31 -0.51 4.01 3.81 2pviA1 GLY 47 HA3 -0.04 0.02 0.52 -0.51 4.01 4.00 2pviA1 LEU 48 H -0.08 0.04 -0.14 -0.55 8.37 7.63 2pviA1 LEU 48 HA -0.05 0.12 0.63 -0.75 4.35 4.30 2pviA1 LEU 48 HB2 -0.10 -0.06 -0.10 -0.04 1.64 1.33 2pviA1 LEU 48 HB3 -0.08 -0.01 -0.07 -0.04 1.64 1.44 2pviA1 LEU 48 HG -0.19 0.01 -0.22 -0.04 1.64 1.20 2pviA1 LEU 48 HD13 -0.35 -0.02 -0.19 -0.04 0.93 0.32 2pviA1 LEU 48 HD23 -0.27 -0.00 -0.25 -0.04 0.89 0.32 2pviA1 THR 49 H -0.00 0.53 0.34 -0.55 8.28 8.60 2pviA1 THR 49 HA -0.00 0.19 0.89 -0.75 4.39 4.71 2pviA1 THR 49 HB 0.02 0.06 -0.19 -0.04 4.32 4.16 2pviA1 THR 49 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 2pviA1 VAL 50 H 0.00 0.31 0.17 -0.55 8.24 8.17 2pviA1 VAL 50 HA -0.01 0.14 0.99 -0.75 4.13 4.50 2pviA1 VAL 50 HB -0.02 0.04 0.08 -0.04 2.12 2.19 2pviA1 VAL 50 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.81 2pviA1 VAL 50 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 2pviA1 LEU 51 H -0.01 0.12 0.12 -0.55 8.37 8.06 2pviA1 LEU 51 HA -0.01 0.21 0.77 -0.75 4.35 4.58 2pviA1 LEU 51 HB2 -0.01 -0.06 0.00 -0.04 1.64 1.54 2pviA1 LEU 51 HB3 -0.01 0.10 0.04 -0.04 1.64 1.74 2pviA1 LEU 51 HG 0.00 -0.04 -0.12 -0.04 1.64 1.44 2pviA1 LEU 51 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 2pviA1 LEU 51 HD23 0.00 0.01 -0.07 -0.04 0.89 0.80 2pviA1 PRO 52 HA -0.01 0.04 0.54 -0.51 4.44 4.50 2pviA1 PRO 52 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 2pviA1 PRO 52 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 2pviA1 PRO 52 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 2pviA1 PRO 52 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2pviA1 PRO 52 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2pviA1 PRO 52 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 2pviA1 GLY 53 H -0.01 0.13 0.21 -0.55 8.43 8.21 2pviA1 GLY 53 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.83 2pviA1 GLY 53 HA3 -0.01 0.12 0.57 -0.51 4.01 4.18 2pviA1 ARG 54 H -0.01 0.26 -0.11 -0.55 8.46 8.04 2pviA1 ARG 54 HA -0.02 0.05 0.46 -0.75 4.34 4.08 2pviA1 ARG 54 HB2 -0.02 -0.12 0.19 -0.04 1.90 1.90 2pviA1 ARG 54 HB3 -0.02 0.07 0.15 -0.04 1.80 1.96 2pviA1 ARG 54 HG2 -0.02 0.01 0.13 -0.04 1.67 1.76 2pviA1 ARG 54 HG3 -0.02 -0.10 -0.14 -0.04 1.67 1.37 2pviA1 ARG 54 HD2 -0.03 0.09 0.25 -0.04 3.22 3.49 2pviA1 ARG 54 HD3 -0.02 -0.06 0.13 -0.04 3.22 3.23 2pviA1 ALA 55 H -0.02 0.09 0.17 -0.55 8.40 8.09 2pviA1 ALA 55 HA -0.02 0.21 0.66 -0.75 4.34 4.44 2pviA1 ALA 55 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 2pviA1 GLY 56 H -0.04 0.17 -0.03 -0.55 8.43 7.99 2pviA1 GLY 56 HA2 -0.04 0.09 0.33 -0.51 4.01 3.89 2pviA1 GLY 56 HA3 -0.05 0.03 0.42 -0.51 4.01 3.89 2pviA1 ASN 57 H -0.08 0.16 0.08 -0.55 8.53 8.15 2pviA1 ASN 57 HA -0.05 0.21 0.71 -0.75 4.76 4.88 2pviA1 ASN 57 HB2 -0.09 0.04 0.28 -0.04 2.88 3.06 2pviA1 ASN 57 HB3 -0.07 0.01 0.22 -0.04 2.79 2.91 2pviA1 ASN 57 HD21 -0.03 0.31 0.09 -0.04 7.03 7.35 2pviA1 ASN 57 HD22 -0.04 -0.02 0.05 -0.04 7.74 7.70 2pviA1 ASP 58 H -0.06 0.38 -0.12 -0.55 8.40 8.05 2pviA1 ASP 58 HA -0.09 0.21 1.12 -0.75 4.63 5.13 2pviA1 ASP 58 HB2 -0.06 0.13 0.12 -0.04 2.71 2.85 2pviA1 ASP 58 HB3 -0.11 -0.07 -0.00 -0.04 2.70 2.48 2pviA1 ALA 59 H 0.02 0.53 0.33 -0.55 8.40 8.73 2pviA1 ALA 59 HA 0.01 0.21 1.06 -0.75 4.34 4.87 2pviA1 ALA 59 HB3 -0.02 -0.02 -0.11 -0.04 1.41 1.22 2pviA1 VAL 60 H 0.04 0.61 0.40 -0.55 8.24 8.74 2pviA1 VAL 60 HA 0.18 0.44 0.96 -0.75 4.13 4.96 2pviA1 VAL 60 HB 0.05 -0.03 -0.09 -0.04 2.12 2.02 2pviA1 VAL 60 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 2pviA1 VAL 60 HG23 0.03 0.02 -0.07 -0.04 0.95 0.88 2pviA1 ASP 61 H 0.19 0.27 0.13 -0.55 8.40 8.44 2pviA1 ASP 61 HA 0.04 0.30 0.95 -0.75 4.63 5.16 2pviA1 ASP 61 HB2 0.06 -0.05 0.20 -0.04 2.71 2.88 2pviA1 ASP 61 HB3 0.12 0.09 0.02 -0.04 2.70 2.89 2pviA1 ASN 62 H 0.04 0.20 0.16 -0.55 8.53 8.38 2pviA1 ASN 62 HA 0.02 0.15 0.44 -0.75 4.76 4.63 2pviA1 ASN 62 HB2 0.02 -0.04 0.17 -0.04 2.88 2.99 2pviA1 ASN 62 HB3 0.02 0.02 -0.04 -0.04 2.79 2.75 2pviA1 ASN 62 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 2pviA1 ASN 62 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71 2pviA1 ALA 63 H 0.05 0.05 -0.11 -0.55 8.40 7.84 2pviA1 ALA 63 HA 0.02 0.20 0.66 -0.75 4.34 4.47 2pviA1 ALA 63 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 2pviA1 GLY 64 H 0.04 0.36 -0.71 -0.55 8.43 7.57 2pviA1 GLY 64 HA2 0.02 0.09 0.22 -0.51 4.01 3.84 2pviA1 GLY 64 HA3 0.01 0.10 0.34 -0.51 4.01 3.95 2pviA1 GLN 65 HE21 -0.32 0.57 0.24 -0.04 6.97 7.42 2pviA1 GLN 65 HE22 -0.13 -0.01 0.15 -0.04 7.69 7.66 2pviA1 GLN 65 H 0.05 -0.07 -0.34 -0.55 8.47 7.56 2pviA1 GLN 65 HA -0.06 0.10 0.56 -0.75 4.36 4.21 2pviA1 GLN 65 HB2 -0.03 0.02 0.04 -0.04 2.15 2.14 2pviA1 GLN 65 HB3 0.05 -0.14 0.06 -0.04 2.02 1.95 2pviA1 GLN 65 HG2 -0.31 -0.06 -0.02 -0.04 2.40 1.97 2pviA1 GLN 65 HG3 -0.79 0.17 -0.28 -0.04 2.39 1.45 2pviA1 GLU 66 H -0.11 0.11 0.24 -0.55 8.60 8.29 2pviA1 GLU 66 HA 0.02 0.28 0.77 -0.75 4.29 4.61 2pviA1 GLU 66 HB2 -0.06 -0.04 0.19 -0.04 2.09 2.14 2pviA1 GLU 66 HB3 -0.07 -0.00 -0.04 -0.04 1.99 1.83 2pviA1 GLU 66 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.31 2pviA1 GLU 66 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 2pviA1 TYR 67 H 0.11 0.60 0.40 -0.55 8.29 8.85 2pviA1 TYR 67 HA -0.02 0.31 0.85 -0.75 4.56 4.94 2pviA1 TYR 67 HB2 -0.04 -0.11 -0.10 -0.04 3.06 2.76 2pviA1 TYR 67 HB3 -0.04 0.00 -0.14 -0.04 2.98 2.76 2pviA1 TYR 67 HD2 0.02 0.05 -0.32 -0.04 7.15 6.86 2pviA1 TYR 67 HE2 0.03 -0.08 -0.13 -0.04 6.85 6.63 2pviA1 GLU 68 H -0.13 0.52 0.28 -0.55 8.60 8.72 2pviA1 GLU 68 HA -0.26 0.13 0.96 -0.75 4.29 4.36 2pviA1 GLU 68 HB2 -0.60 0.02 0.03 -0.04 2.09 1.50 2pviA1 GLU 68 HB3 -1.37 0.01 0.14 -0.04 1.99 0.72 2pviA1 GLU 68 HG2 -1.55 -0.04 -0.07 -0.04 2.34 0.64 2pviA1 GLU 68 HG3 -0.90 0.00 -0.26 -0.04 2.34 1.14 2pviA1 LEU 69 H -0.20 0.64 0.36 -0.55 8.37 8.62 2pviA1 LEU 69 HA -0.17 0.24 1.17 -0.75 4.35 4.83 2pviA1 LEU 69 HB2 -0.09 0.11 0.10 -0.04 1.64 1.73 2pviA1 LEU 69 HB3 -0.05 -0.05 -0.08 -0.04 1.64 1.41 2pviA1 LEU 69 HG -0.07 -0.00 -0.08 -0.04 1.64 1.45 2pviA1 LEU 69 HD13 -0.06 -0.00 -0.44 -0.04 0.93 0.38 2pviA1 LEU 69 HD23 -0.06 -0.01 -0.17 -0.04 0.89 0.62 2pviA1 LYS 70 H -0.15 0.67 0.43 -0.55 8.42 8.81 2pviA1 LYS 70 HA 0.01 0.15 0.95 -0.75 4.32 4.68 2pviA1 LYS 70 HB2 -0.32 -0.02 0.07 -0.04 1.87 1.55 2pviA1 LYS 70 HB3 0.24 -0.02 -0.01 -0.04 1.79 1.97 2pviA1 LYS 70 HG2 -0.35 -0.03 -0.44 -0.04 1.46 0.60 2pviA1 LYS 70 HG3 0.02 -0.02 -0.11 -0.04 1.46 1.31 2pviA1 LYS 70 HD2 0.15 0.13 0.03 -0.04 1.69 1.96 2pviA1 LYS 70 HD3 -0.03 0.02 0.04 -0.04 1.68 1.67 2pviA1 LYS 70 HE2 -0.42 -0.03 -0.11 -0.04 2.99 2.38 2pviA1 LYS 70 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2pviA1 SER 71 H 0.20 0.22 0.21 -0.55 8.46 8.54 2pviA1 SER 71 HA 0.41 0.30 1.10 -0.75 4.49 5.55 2pviA1 SER 71 HB2 0.09 -0.03 0.03 -0.04 3.95 4.01 2pviA1 SER 71 HB3 0.13 -0.00 -0.09 -0.04 3.93 3.93 2pviA1 ILE 72 H 0.28 0.50 0.34 -0.55 8.25 8.82 2pviA1 ILE 72 HA -0.03 0.18 0.93 -0.75 4.18 4.50 2pviA1 ILE 72 HB -1.07 0.02 -0.18 -0.04 1.89 0.62 2pviA1 ILE 72 HG12 -0.17 -0.02 -0.24 -0.04 1.49 1.02 2pviA1 ILE 72 HG13 -0.22 0.04 -0.02 -0.04 1.21 0.97 2pviA1 ILE 72 HG23 -0.25 0.01 -0.11 -0.04 0.93 0.53 2pviA1 ILE 72 HD13 -0.44 -0.04 -0.48 -0.04 0.88 -0.12 2pviA1 ASN 73 H -0.03 0.22 0.11 -0.55 8.53 8.29 2pviA1 ASN 73 HA 0.08 0.23 0.83 -0.75 4.76 5.16 2pviA1 ASN 73 HB2 0.00 0.10 0.05 -0.04 2.88 3.00 2pviA1 ASN 73 HB3 -0.00 0.00 0.27 -0.04 2.79 3.01 2pviA1 ASN 73 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 2pviA1 ASN 73 HD22 -0.00 0.06 0.04 -0.04 7.74 7.79 2pviA1 ILE 74 H 0.04 0.67 0.24 -0.55 8.25 8.65 2pviA1 ILE 74 HA -0.03 0.33 0.58 -0.75 4.18 4.30 2pviA1 ILE 74 HB 0.00 0.02 0.12 -0.04 1.89 1.99 2pviA1 ILE 74 HG12 0.05 0.19 -0.01 -0.04 1.49 1.67 2pviA1 ILE 74 HG13 0.03 -0.05 -0.10 -0.04 1.21 1.05 2pviA1 ILE 74 HG23 -0.03 0.01 0.02 -0.04 0.93 0.88 2pviA1 ILE 74 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 2pviA1 ASP 75 H 0.02 -0.03 -0.37 -0.55 8.40 7.48 2pviA1 ASP 75 HA 0.01 0.16 0.61 -0.75 4.63 4.66 2pviA1 ASP 75 HB2 0.02 -0.09 0.03 -0.04 2.71 2.63 2pviA1 ASP 75 HB3 0.01 0.07 0.05 -0.04 2.70 2.78 2pviA1 LEU 76 H -0.00 0.28 -0.11 -0.55 8.37 8.00 2pviA1 LEU 76 HA -0.00 0.24 1.03 -0.75 4.35 4.87 2pviA1 LEU 76 HB2 -0.01 0.03 0.15 -0.04 1.64 1.77 2pviA1 LEU 76 HB3 -0.00 0.00 0.04 -0.04 1.64 1.63 2pviA1 LEU 76 HG 0.00 -0.13 -0.10 -0.04 1.64 1.37 2pviA1 LEU 76 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 2pviA1 LEU 76 HD23 0.00 0.05 -0.08 -0.04 0.89 0.81 2pviA1 THR 77 H -0.02 0.35 0.25 -0.55 8.28 8.32 2pviA1 THR 77 HA -0.01 0.22 0.79 -0.75 4.39 4.63 2pviA1 THR 77 HB -0.01 0.09 -0.18 -0.04 4.32 4.18 2pviA1 THR 77 HG23 -0.05 0.00 -0.06 -0.04 1.22 1.07 2pviA1 LYS 78 H -0.02 0.16 0.13 -0.55 8.42 8.14 2pviA1 LYS 78 HA -0.06 0.24 0.97 -0.75 4.32 4.71 2pviA1 LYS 78 HB2 0.00 0.03 0.05 -0.04 1.87 1.92 2pviA1 LYS 78 HB3 -0.00 -0.10 0.20 -0.04 1.79 1.84 2pviA1 LYS 78 HG2 -0.00 0.00 -0.25 -0.04 1.46 1.17 2pviA1 LYS 78 HG3 0.00 0.02 -0.05 -0.04 1.46 1.40 2pviA1 LYS 78 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.55 2pviA1 LYS 78 HD3 -0.02 0.22 -0.23 -0.04 1.68 1.60 2pviA1 LYS 78 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 2pviA1 LYS 78 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 2pviA1 GLY 79 H -0.04 0.19 -0.01 -0.55 8.43 8.02 2pviA1 GLY 79 HA2 0.05 0.17 0.80 -0.51 4.01 4.52 2pviA1 GLY 79 HA3 0.04 0.03 0.14 -0.51 4.01 3.71 2pviA1 PHE 80 H 0.33 0.68 0.18 -0.55 8.34 8.97 2pviA1 PHE 80 HA 0.13 0.03 0.53 -0.75 4.62 4.56 2pviA1 PHE 80 HB2 0.24 -0.02 0.11 -0.04 3.15 3.44 2pviA1 PHE 80 HB3 0.32 0.17 -0.07 -0.04 3.06 3.43 2pviA1 PHE 80 HD2 0.15 0.10 -0.17 -0.04 7.28 7.32 2pviA1 PHE 80 HE2 0.13 0.03 -0.18 -0.04 7.38 7.32 2pviA1 PHE 80 HZ 0.23 0.00 -0.28 -0.04 7.32 7.23 2pviA1 SER 81 H 0.18 0.09 0.16 -0.55 8.46 8.35 2pviA1 SER 81 HA 0.09 0.13 0.37 -0.75 4.49 4.33 2pviA1 SER 81 HB2 0.08 -0.00 0.07 -0.04 3.95 4.06 2pviA1 SER 81 HB3 0.04 -0.03 -0.06 -0.04 3.93 3.84 2pviA1 THR 82 H 0.03 0.06 -0.00 -0.55 8.28 7.82 2pviA1 THR 82 HA 0.18 0.24 0.95 -0.75 4.39 5.01 2pviA1 THR 82 HB 0.09 -0.04 -0.03 -0.04 4.32 4.31 2pviA1 THR 82 HG23 0.26 0.03 -0.24 -0.04 1.22 1.23 2pviA1 HIS 83 H -0.04 0.29 0.20 -0.55 8.41 8.32 2pviA1 HIS 83 HA -0.12 0.18 0.70 -0.75 4.63 4.64 2pviA1 HIS 83 HB2 -0.12 0.12 -0.22 -0.04 3.26 3.01 2pviA1 HIS 83 HB3 -0.20 -0.06 -0.10 -0.04 3.20 2.79 2pviA1 HIS 83 HD2 0.13 -1.94 -0.11 -0.04 6.97 5.01 2pviA1 HIS 83 HE1 0.07 0.06 0.01 -0.04 7.75 7.84 2pviA1 HIS 84 H -0.48 0.23 0.13 -0.55 8.41 7.75 2pviA1 HIS 84 HA 0.00 0.07 0.33 -0.75 4.63 4.28 2pviA1 HIS 84 HB2 0.03 0.00 0.12 -0.04 3.26 3.37 2pviA1 HIS 84 HB3 -0.04 0.00 0.09 -0.04 3.20 3.22 2pviA1 HIS 84 HD2 -0.04 0.01 0.01 -0.04 6.97 6.91 2pviA1 HIS 84 HE1 0.18 0.03 -0.02 -0.04 7.75 7.90 2pviA1 HIS 85 H 1.03 -0.03 -0.44 -0.55 8.41 8.43 2pviA1 HIS 85 HA 0.12 0.23 0.53 -0.75 4.63 4.75 2pviA1 HIS 85 HB2 0.09 0.06 0.04 -0.04 3.26 3.41 2pviA1 HIS 85 HB3 0.34 -0.05 -0.14 -0.04 3.20 3.32 2pviA1 HIS 85 HD2 -0.03 0.03 -0.02 -0.04 6.97 6.91 2pviA1 HIS 85 HE1 -0.21 0.03 -0.00 -0.04 7.75 7.52 2pviA1 MET 86 H -0.07 0.60 0.11 -0.55 8.47 8.56 2pviA1 MET 86 HA -0.44 -0.03 0.38 -0.75 4.52 3.67 2pviA1 MET 86 HB2 -0.30 0.02 0.16 -0.04 2.15 1.99 2pviA1 MET 86 HB3 -0.26 0.00 0.19 -0.04 2.03 1.92 2pviA1 MET 86 HG2 -0.67 0.02 -0.04 -0.04 2.63 1.90 2pviA1 MET 86 HG3 -0.19 0.01 -0.19 -0.04 2.56 2.14 2pviA1 MET 86 HE3 -0.35 0.00 -0.07 -0.04 2.10 1.64 2pviA1 ASN 87 H -0.38 0.20 0.32 -0.55 8.53 8.13 2pviA1 ASN 87 HA -0.73 0.20 0.47 -0.75 4.76 3.95 2pviA1 ASN 87 HB2 -0.88 0.07 0.13 -0.04 2.88 2.16 2pviA1 ASN 87 HB3 -0.21 0.18 -0.11 -0.04 2.79 2.60 2pviA1 ASN 87 HD21 0.21 -0.01 -0.01 -0.04 7.03 7.17 2pviA1 ASN 87 HD22 0.19 0.09 -0.08 -0.04 7.74 7.90 2pviA1 PRO 88 HA -0.30 0.05 0.44 -0.51 4.44 4.13 2pviA1 PRO 88 HB2 -0.48 0.05 0.05 -0.04 2.28 1.86 2pviA1 PRO 88 HB3 -0.28 0.07 0.08 -0.04 2.02 1.85 2pviA1 PRO 88 HG2 -1.24 0.11 0.07 -0.04 2.03 0.93 2pviA1 PRO 88 HG3 -0.65 0.05 0.08 -0.04 2.03 1.48 2pviA1 PRO 88 HD2 -1.83 0.15 0.18 -0.04 3.68 2.14 2pviA1 PRO 88 HD3 -2.09 0.18 0.18 -0.04 3.65 1.88 2pviA1 VAL 89 H -0.32 0.14 -0.24 -0.55 8.24 7.27 2pviA1 VAL 89 HA -0.13 0.13 0.45 -0.75 4.13 3.82 2pviA1 VAL 89 HB -0.10 -0.02 0.06 -0.04 2.12 2.02 2pviA1 VAL 89 HG13 -0.05 0.02 -0.09 -0.04 0.97 0.81 2pviA1 VAL 89 HG23 -0.09 0.02 0.01 -0.04 0.95 0.84 2pviA1 ILE 90 H -0.26 0.12 -0.12 -0.55 8.25 7.44 2pviA1 ILE 90 HA -0.16 0.10 0.38 -0.75 4.18 3.76 2pviA1 ILE 90 HB -0.36 -0.08 0.21 -0.04 1.89 1.61 2pviA1 ILE 90 HG12 -0.47 -0.06 0.08 -0.04 1.49 1.00 2pviA1 ILE 90 HG13 -1.39 0.13 0.01 -0.04 1.21 -0.09 2pviA1 ILE 90 HG23 -0.25 0.00 -0.12 -0.04 0.93 0.52 2pviA1 ILE 90 HD13 -0.20 0.01 -0.02 -0.04 0.88 0.63 2pviA1 ILE 91 H -0.18 0.46 -0.06 -0.55 8.25 7.92 2pviA1 ILE 91 HA -0.07 0.02 0.31 -0.75 4.18 3.70 2pviA1 ILE 91 HB -0.15 0.07 0.10 -0.04 1.89 1.87 2pviA1 ILE 91 HG12 0.24 -0.01 -0.03 -0.04 1.49 1.66 2pviA1 ILE 91 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.12 2pviA1 ILE 91 HG23 -0.38 0.00 -0.09 -0.04 0.93 0.42 2pviA1 ILE 91 HD13 0.11 -0.00 -0.15 -0.04 0.88 0.81 2pviA1 ALA 92 H -0.13 0.47 -0.33 -0.55 8.40 7.85 2pviA1 ALA 92 HA -0.10 -0.04 0.30 -0.75 4.34 3.75 2pviA1 ALA 92 HB3 -0.07 0.06 0.11 -0.04 1.41 1.46 2pviA1 LYS 93 H -0.07 0.37 -0.33 -0.55 8.42 7.85 2pviA1 LYS 93 HA -0.03 0.03 0.44 -0.75 4.32 4.01 2pviA1 LYS 93 HB2 -0.03 0.08 0.07 -0.04 1.87 1.95 2pviA1 LYS 93 HB3 -0.03 -0.06 0.06 -0.04 1.79 1.72 2pviA1 LYS 93 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.37 2pviA1 LYS 93 HG3 -0.06 0.22 0.16 -0.04 1.46 1.74 2pviA1 LYS 93 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 2pviA1 LYS 93 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 2pviA1 LYS 93 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 2pviA1 LYS 93 HE3 -0.05 -0.06 -0.14 -0.04 2.99 2.69 2pviA1 ALA 94 H -0.01 0.35 -0.22 -0.55 8.40 7.97 2pviA1 ALA 94 HA 0.16 0.10 0.59 -0.75 4.34 4.43 2pviA1 ALA 94 HB3 0.44 -0.01 0.02 -0.04 1.41 1.82 2pviA1 ARG 95 H -0.12 0.48 0.03 -0.55 8.46 8.29 2pviA1 ARG 95 HA 0.06 -0.03 0.32 -0.75 4.34 3.94 2pviA1 ARG 95 HB2 -0.05 0.10 0.04 -0.04 1.90 1.95 2pviA1 ARG 95 HB3 0.01 -0.03 -0.11 -0.04 1.80 1.62 2pviA1 ARG 95 HG2 -0.24 -0.07 -0.01 -0.04 1.67 1.31 2pviA1 ARG 95 HG3 -0.32 0.13 -0.09 -0.04 1.67 1.36 2pviA1 ARG 95 HD2 -0.07 0.05 -0.04 -0.04 3.22 3.12 2pviA1 ARG 95 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.08 2pviA1 GLN 96 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 2pviA1 GLN 96 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2pviA1 GLN 96 H 0.05 0.18 -0.27 -0.55 8.47 7.89 2pviA1 GLN 96 HA 0.07 0.13 0.80 -0.75 4.36 4.60 2pviA1 GLN 96 HB2 0.02 0.06 0.04 -0.04 2.15 2.22 2pviA1 GLN 96 HB3 0.02 -0.02 0.10 -0.04 2.02 2.08 2pviA1 GLN 96 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 2pviA1 GLN 96 HG3 0.01 -0.03 -0.05 -0.04 2.39 2.28 2pviA1 VAL 97 H 0.16 0.39 -0.10 -0.55 8.24 8.14 2pviA1 VAL 97 HA 0.01 0.23 1.12 -0.75 4.13 4.74 2pviA1 VAL 97 HB -0.05 0.20 -0.01 -0.04 2.12 2.22 2pviA1 VAL 97 HG13 -0.03 -0.04 -0.13 -0.04 0.97 0.73 2pviA1 VAL 97 HG23 0.04 -0.00 -0.03 -0.04 0.95 0.91 2pviA1 PRO 98 HA 0.25 0.05 0.63 -0.51 4.44 4.86 2pviA1 PRO 98 HB2 0.23 -0.02 -0.02 -0.04 2.28 2.44 2pviA1 PRO 98 HB3 0.17 0.00 0.12 -0.04 2.02 2.27 2pviA1 PRO 98 HG2 -0.22 0.01 0.09 -0.04 2.03 1.87 2pviA1 PRO 98 HG3 -0.00 -0.02 0.14 -0.04 2.03 2.10 2pviA1 PRO 98 HD2 -0.35 0.33 0.37 -0.04 3.68 3.99 2pviA1 PRO 98 HD3 -0.12 0.14 0.36 -0.04 3.65 4.00 2pviA1 TRP 99 H 0.42 0.44 0.32 -0.55 7.97 8.61 2pviA1 TRP 99 HA -0.02 0.21 1.08 -0.75 4.62 5.14 2pviA1 TRP 99 HB2 0.07 -0.09 0.06 -0.04 3.23 3.23 2pviA1 TRP 99 HB3 -0.61 0.01 -0.02 -0.04 3.23 2.58 2pviA1 TRP 99 HD1 0.07 0.10 -0.56 -0.04 7.22 6.78 2pviA1 TRP 99 HE1 0.16 0.18 -0.06 -0.04 10.20 10.44 2pviA1 TRP 99 HE3 -0.49 -0.02 -0.12 -0.04 7.59 6.92 2pviA1 TRP 99 HZ2 0.23 -0.04 -0.09 -0.04 7.44 7.50 2pviA1 TRP 99 HZ3 0.12 0.02 -0.09 -0.04 7.13 7.13 2pviA1 TRP 99 HH2 0.23 -0.06 -0.10 -0.04 7.19 7.23 2pviA1 ILE 100 H -0.07 0.72 0.35 -0.55 8.25 8.70 2pviA1 ILE 100 HA 0.13 0.26 1.05 -0.75 4.18 4.86 2pviA1 ILE 100 HB -0.05 -0.04 0.11 -0.04 1.89 1.86 2pviA1 ILE 100 HG12 0.11 -0.03 -0.32 -0.04 1.49 1.21 2pviA1 ILE 100 HG13 -0.20 -0.01 -0.16 -0.04 1.21 0.80 2pviA1 ILE 100 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 2pviA1 ILE 100 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.71 2pviA1 PHE 101 H 0.32 0.71 0.27 -0.55 8.34 9.09 2pviA1 PHE 101 HA 0.01 0.24 1.00 -0.75 4.62 5.12 2pviA1 PHE 101 HB2 0.04 -0.05 0.07 -0.04 3.15 3.17 2pviA1 PHE 101 HB3 -0.26 -0.01 -0.11 -0.04 3.06 2.63 2pviA1 PHE 101 HD2 -1.06 0.02 -0.19 -0.04 7.28 6.01 2pviA1 PHE 101 HE2 -0.11 0.00 -0.13 -0.04 7.38 7.10 2pviA1 PHE 101 HZ -0.15 0.01 -0.12 -0.04 7.32 7.02 2pviA1 ALA 102 H 0.31 0.71 0.38 -0.55 8.40 9.26 2pviA1 ALA 102 HA 0.19 0.18 1.04 -0.75 4.34 5.00 2pviA1 ALA 102 HB3 0.16 -0.00 0.05 -0.04 1.41 1.57 2pviA1 ILE 103 H 0.13 0.78 0.40 -0.55 8.25 9.01 2pviA1 ILE 103 HA 0.21 0.13 1.02 -0.75 4.18 4.79 2pviA1 ILE 103 HB 0.16 -0.05 0.17 -0.04 1.89 2.12 2pviA1 ILE 103 HG12 0.29 -0.00 -0.13 -0.04 1.49 1.61 2pviA1 ILE 103 HG13 0.40 0.02 -0.31 -0.04 1.21 1.29 2pviA1 ILE 103 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 2pviA1 ILE 103 HD13 0.19 0.00 -0.12 -0.04 0.88 0.91 2pviA1 TYR 104 H 0.22 0.61 0.36 -0.55 8.29 8.93 2pviA1 TYR 104 HA 0.06 0.22 0.96 -0.75 4.56 5.05 2pviA1 TYR 104 HB2 0.04 0.15 0.04 -0.04 3.06 3.25 2pviA1 TYR 104 HB3 0.03 0.02 -0.43 -0.04 2.98 2.56 2pviA1 TYR 104 HD2 0.05 -0.03 -0.58 -0.04 7.15 6.55 2pviA1 TYR 104 HE2 0.03 0.06 -0.13 -0.04 6.85 6.77 2pviA1 ARG 105 H 0.14 0.86 0.03 -0.55 8.46 8.93 2pviA1 ARG 105 HA 0.07 0.02 0.73 -0.75 4.34 4.41 2pviA1 ARG 105 HB2 0.06 0.15 0.19 -0.04 1.90 2.26 2pviA1 ARG 105 HB3 0.05 -0.01 0.13 -0.04 1.80 1.93 2pviA1 ARG 105 HG2 0.05 -0.03 -0.11 -0.04 1.67 1.54 2pviA1 ARG 105 HG3 0.04 0.06 -0.06 -0.04 1.67 1.66 2pviA1 ARG 105 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 2pviA1 ARG 105 HD3 0.03 0.03 -0.04 -0.04 3.22 3.19 2pviA1 GLY 106 H 0.07 0.08 -0.15 -0.55 8.43 7.89 2pviA1 GLY 106 HA2 0.03 0.03 0.32 -0.51 4.01 3.88 2pviA1 GLY 106 HA3 0.04 0.09 0.43 -0.51 4.01 4.06 2pviA1 ILE 107 H 0.07 0.22 0.36 -0.55 8.25 8.35 2pviA1 ILE 107 HA 0.01 0.16 0.71 -0.75 4.18 4.30 2pviA1 ILE 107 HB 0.02 -0.00 0.06 -0.04 1.89 1.92 2pviA1 ILE 107 HG12 -0.01 -0.06 -0.29 -0.04 1.49 1.08 2pviA1 ILE 107 HG13 -0.02 0.01 -0.06 -0.04 1.21 1.10 2pviA1 ILE 107 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2pviA1 ILE 107 HD13 -0.08 0.03 -0.03 -0.04 0.88 0.76 2pviA1 ALA 108 H 0.12 0.36 0.15 -0.55 8.40 8.48 2pviA1 ALA 108 HA 0.11 0.13 0.65 -0.75 4.34 4.48 2pviA1 ALA 108 HB3 0.06 0.03 0.12 -0.04 1.41 1.57 2pviA1 ILE 109 H 0.04 0.18 0.17 -0.55 8.25 8.09 2pviA1 ILE 109 HA -0.72 0.03 0.51 -0.75 4.18 3.24 2pviA1 ILE 109 HB -0.32 0.01 0.06 -0.04 1.89 1.60 2pviA1 ILE 109 HG12 -0.18 -0.01 -0.25 -0.04 1.49 1.01 2pviA1 ILE 109 HG13 -0.67 -0.00 -0.01 -0.04 1.21 0.49 2pviA1 ILE 109 HG23 -0.05 0.01 -0.02 -0.04 0.93 0.83 2pviA1 ILE 109 HD13 -0.33 0.00 -0.13 -0.04 0.88 0.39 2pviA1 GLU 110 H -0.15 0.64 0.45 -0.55 8.60 8.99 2pviA1 GLU 110 HA 0.04 0.20 0.94 -0.75 4.29 4.72 2pviA1 GLU 110 HB2 0.02 -0.05 -0.05 -0.04 2.09 1.98 2pviA1 GLU 110 HB3 0.05 -0.04 0.00 -0.04 1.99 1.96 2pviA1 GLU 110 HG2 0.03 0.04 0.05 -0.04 2.34 2.42 2pviA1 GLU 110 HG3 0.04 -0.05 -0.06 -0.04 2.34 2.22 2pviA1 ALA 111 H 0.05 0.29 0.35 -0.55 8.40 8.54 2pviA1 ALA 111 HA 0.18 0.11 0.53 -0.75 4.34 4.41 2pviA1 ALA 111 HB3 0.13 0.03 -0.05 -0.04 1.41 1.48 2pviA1 ILE 112 H 0.03 0.06 0.21 -0.55 8.25 8.00 2pviA1 ILE 112 HA 0.17 0.32 1.08 -0.75 4.18 5.00 2pviA1 ILE 112 HB 0.07 -0.09 -0.01 -0.04 1.89 1.83 2pviA1 ILE 112 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.38 2pviA1 ILE 112 HG13 -0.01 -0.14 -0.42 -0.04 1.21 0.61 2pviA1 ILE 112 HG23 0.05 0.03 -0.20 -0.04 0.93 0.77 2pviA1 ILE 112 HD13 -0.19 0.03 -0.11 -0.04 0.88 0.57 2pviA1 TYR 113 H 0.35 0.73 0.35 -0.55 8.29 9.16 2pviA1 TYR 113 HA 0.10 0.22 1.05 -0.75 4.56 5.17 2pviA1 TYR 113 HB2 0.13 -0.04 -0.03 -0.04 3.06 3.08 2pviA1 TYR 113 HB3 0.09 0.06 -0.13 -0.04 2.98 2.96 2pviA1 TYR 113 HD2 0.07 -0.01 -0.40 -0.04 7.15 6.78 2pviA1 TYR 113 HE2 0.03 0.07 -0.11 -0.04 6.85 6.80 2pviA1 ARG 114 H 0.21 0.54 0.31 -0.55 8.46 8.96 2pviA1 ARG 114 HA 0.26 0.33 1.10 -0.75 4.34 5.27 2pviA1 ARG 114 HB2 0.12 -0.00 -0.01 -0.04 1.90 1.97 2pviA1 ARG 114 HB3 0.12 0.02 0.16 -0.04 1.80 2.05 2pviA1 ARG 114 HG2 0.17 -0.09 -0.32 -0.04 1.67 1.38 2pviA1 ARG 114 HG3 0.23 0.12 -0.01 -0.04 1.67 1.97 2pviA1 ARG 114 HD2 0.19 -0.03 -0.08 -0.04 3.22 3.26 2pviA1 ARG 114 HD3 0.22 0.02 -0.08 -0.04 3.22 3.34 2pviA1 LEU 115 H 0.32 0.60 0.31 -0.55 8.37 9.06 2pviA1 LEU 115 HA 0.13 0.17 0.94 -0.75 4.35 4.83 2pviA1 LEU 115 HB2 0.35 -0.02 0.04 -0.04 1.64 1.97 2pviA1 LEU 115 HB3 0.09 0.07 -0.10 -0.04 1.64 1.65 2pviA1 LEU 115 HG 0.04 0.09 -0.11 -0.04 1.64 1.62 2pviA1 LEU 115 HD13 0.03 0.01 -0.27 -0.04 0.93 0.66 2pviA1 LEU 115 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 2pviA1 GLU 116 H 0.08 0.14 0.15 -0.55 8.60 8.42 2pviA1 GLU 116 HA 0.11 0.23 0.75 -0.75 4.29 4.62 2pviA1 GLU 116 HB2 0.05 -0.12 0.08 -0.04 2.09 2.06 2pviA1 GLU 116 HB3 0.05 0.06 0.13 -0.04 1.99 2.20 2pviA1 GLU 116 HG2 0.08 -0.02 -0.01 -0.04 2.34 2.35 2pviA1 GLU 116 HG3 0.05 0.03 0.03 -0.04 2.34 2.42 2pviA1 PRO 117 HA 0.05 0.12 0.31 -0.51 4.44 4.41 2pviA1 PRO 117 HB2 0.06 -0.09 0.08 -0.04 2.28 2.29 2pviA1 PRO 117 HB3 0.13 0.36 0.13 -0.04 2.02 2.59 2pviA1 PRO 117 HG2 0.07 0.13 -0.08 -0.04 2.03 2.11 2pviA1 PRO 117 HG3 0.14 0.21 -0.39 -0.04 2.03 1.95 2pviA1 PRO 117 HD2 0.06 0.05 0.17 -0.04 3.68 3.91 2pviA1 PRO 117 HD3 0.09 0.14 0.13 -0.04 3.65 3.97 2pviA1 LYS 118 H 0.03 0.14 -0.24 -0.55 8.42 7.80 2pviA1 LYS 118 HA 0.00 0.06 0.36 -0.75 4.32 4.00 2pviA1 LYS 118 HB2 0.02 -0.00 0.09 -0.04 1.87 1.93 2pviA1 LYS 118 HB3 0.01 0.06 -0.06 -0.04 1.79 1.76 2pviA1 LYS 118 HG2 0.02 0.01 0.04 -0.04 1.46 1.48 2pviA1 LYS 118 HG3 0.01 0.03 0.02 -0.04 1.46 1.49 2pviA1 LYS 118 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2pviA1 LYS 118 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 2pviA1 LYS 118 HE2 -0.00 -0.06 0.22 -0.04 2.99 3.11 2pviA1 LYS 118 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2pviA1 ASP 119 H -0.00 0.27 -0.25 -0.55 8.40 7.86 2pviA1 ASP 119 HA -0.02 0.10 0.53 -0.75 4.63 4.49 2pviA1 ASP 119 HB2 0.01 0.04 0.03 -0.04 2.71 2.75 2pviA1 ASP 119 HB3 -0.02 0.02 0.11 -0.04 2.70 2.77 2pviA1 LEU 120 H -0.14 0.43 -0.44 -0.55 8.37 7.68 2pviA1 LEU 120 HA -0.24 0.14 0.89 -0.75 4.35 4.38 2pviA1 LEU 120 HB2 -0.44 0.19 0.01 -0.04 1.64 1.35 2pviA1 LEU 120 HB3 -1.02 -0.09 -0.00 -0.04 1.64 0.49 2pviA1 LEU 120 HG -0.19 -0.04 -0.35 -0.04 1.64 1.02 2pviA1 LEU 120 HD13 -0.57 0.01 -0.22 -0.04 0.93 0.11 2pviA1 LEU 120 HD23 -0.44 -0.02 -0.08 -0.04 0.89 0.31 2pviA1 GLU 121 H -0.17 0.37 -0.01 -0.55 8.60 8.25 2pviA1 GLU 121 HA -0.17 0.01 0.39 -0.75 4.29 3.76 2pviA1 GLU 121 HB2 -0.04 0.15 0.17 -0.04 2.09 2.33 2pviA1 GLU 121 HB3 -0.03 -0.00 -0.05 -0.04 1.99 1.87 2pviA1 GLU 121 HG2 0.12 0.06 0.02 -0.04 2.34 2.50 2pviA1 GLU 121 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 2pviA1 PHE 122 H -0.08 0.19 -0.52 -0.55 8.34 7.38 2pviA1 PHE 122 HA -0.27 0.06 0.32 -0.75 4.62 3.98 2pviA1 PHE 122 HB2 -0.23 0.06 0.03 -0.04 3.15 2.97 2pviA1 PHE 122 HB3 -0.42 0.03 0.01 -0.04 3.06 2.64 2pviA1 PHE 122 HD2 -0.74 0.00 -0.03 -0.04 7.28 6.48 2pviA1 PHE 122 HE2 -0.43 -0.00 -0.03 -0.04 7.38 6.88 2pviA1 PHE 122 HZ -0.23 0.00 -0.02 -0.04 7.32 7.03 2pviA1 TYR 123 H -0.46 0.32 -0.17 -0.55 8.29 7.43 2pviA1 TYR 123 HA -1.05 0.05 0.50 -0.75 4.56 3.30 2pviA1 TYR 123 HB2 -0.97 0.13 0.10 -0.04 3.06 2.29 2pviA1 TYR 123 HB3 -2.03 -0.02 -0.06 -0.04 2.98 0.84 2pviA1 TYR 123 HD2 -0.56 0.01 0.02 -0.04 7.15 6.58 2pviA1 TYR 123 HE2 -0.80 0.02 0.02 -0.04 6.85 6.05 2pviA1 TYR 124 H -0.63 0.41 -0.11 -0.55 8.29 7.41 2pviA1 TYR 124 HA -0.23 0.00 0.36 -0.75 4.56 3.94 2pviA1 TYR 124 HB2 -0.14 0.08 0.10 -0.04 3.06 3.05 2pviA1 TYR 124 HB3 -0.05 -0.03 -0.02 -0.04 2.98 2.84 2pviA1 TYR 124 HD2 -0.09 -0.04 -0.09 -0.04 7.15 6.89 2pviA1 TYR 124 HE2 0.02 0.06 -0.09 -0.04 6.85 6.79 2pviA1 ASP 125 H -0.19 0.66 -0.19 -0.55 8.40 8.14 2pviA1 ASP 125 HA -0.01 0.00 0.43 -0.75 4.63 4.29 2pviA1 ASP 125 HB2 -0.21 0.18 0.12 -0.04 2.71 2.77 2pviA1 ASP 125 HB3 -0.09 -0.05 0.01 -0.04 2.70 2.53 2pviA1 LYS 126 H -0.49 0.34 -0.23 -0.55 8.42 7.49 2pviA1 LYS 126 HA -0.18 0.03 0.42 -0.75 4.32 3.85 2pviA1 LYS 126 HB2 -0.76 0.12 0.16 -0.04 1.87 1.35 2pviA1 LYS 126 HB3 -0.61 0.06 0.18 -0.04 1.79 1.38 2pviA1 LYS 126 HG2 -0.05 -0.04 -0.06 -0.04 1.46 1.28 2pviA1 LYS 126 HG3 -0.27 -0.01 0.03 -0.04 1.46 1.17 2pviA1 LYS 126 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2pviA1 LYS 126 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 2pviA1 LYS 126 HE2 -1.10 0.03 -0.03 -0.04 2.99 1.85 2pviA1 LYS 126 HE3 -0.25 -0.01 -0.01 -0.04 2.99 2.68 2pviA1 TRP 127 H -0.29 0.65 -0.05 -0.55 7.97 7.74 2pviA1 TRP 127 HA 0.04 0.03 0.34 -0.75 4.62 4.27 2pviA1 TRP 127 HB2 0.04 0.07 0.05 -0.04 3.23 3.35 2pviA1 TRP 127 HB3 0.03 -0.07 -0.04 -0.04 3.23 3.10 2pviA1 TRP 127 HD1 0.04 -0.03 -0.11 -0.04 7.22 7.08 2pviA1 TRP 127 HE1 0.13 0.01 -0.07 -0.04 10.20 10.22 2pviA1 TRP 127 HE3 0.13 -0.04 -0.11 -0.04 7.59 7.54 2pviA1 TRP 127 HZ2 -0.14 0.06 -0.29 -0.04 7.44 7.02 2pviA1 TRP 127 HZ3 0.26 0.00 -0.13 -0.04 7.13 7.21 2pviA1 TRP 127 HH2 -0.03 0.02 -0.17 -0.04 7.19 6.97 2pviA1 GLU 128 H 0.16 0.58 -0.18 -0.55 8.60 8.62 2pviA1 GLU 128 HA 0.08 -0.02 0.47 -0.75 4.29 4.06 2pviA1 GLU 128 HB2 0.10 0.15 0.13 -0.04 2.09 2.42 2pviA1 GLU 128 HB3 0.14 0.07 0.11 -0.04 1.99 2.28 2pviA1 GLU 128 HG2 0.45 0.00 -0.06 -0.04 2.34 2.70 2pviA1 GLU 128 HG3 0.03 -0.08 0.06 -0.04 2.34 2.31 2pviA1 ARG 129 H 0.12 0.57 -0.16 -0.55 8.46 8.45 2pviA1 ARG 129 HA 0.24 -0.02 0.36 -0.75 4.34 4.18 2pviA1 ARG 129 HB2 0.06 0.10 0.18 -0.04 1.90 2.19 2pviA1 ARG 129 HB3 0.05 0.13 0.18 -0.04 1.80 2.12 2pviA1 ARG 129 HG2 0.06 -0.02 -0.07 -0.04 1.67 1.60 2pviA1 ARG 129 HG3 0.08 -0.06 0.09 -0.04 1.67 1.74 2pviA1 ARG 129 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2pviA1 ARG 129 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 2pviA1 LYS 130 H 0.17 0.40 -0.30 -0.55 8.42 8.14 2pviA1 LYS 130 HA 0.11 0.05 0.55 -0.75 4.32 4.28 2pviA1 LYS 130 HB2 0.13 0.01 0.06 -0.04 1.87 2.03 2pviA1 LYS 130 HB3 0.19 0.07 0.08 -0.04 1.79 2.09 2pviA1 LYS 130 HG2 0.09 -0.01 -0.23 -0.04 1.46 1.27 2pviA1 LYS 130 HG3 0.08 -0.03 0.02 -0.04 1.46 1.49 2pviA1 LYS 130 HD2 0.11 -0.02 -0.04 -0.04 1.69 1.70 2pviA1 LYS 130 HD3 0.12 0.00 -0.08 -0.04 1.68 1.68 2pviA1 LYS 130 HE2 0.06 0.03 -0.07 -0.04 2.99 2.97 2pviA1 LYS 130 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2pviA1 TRP 131 H 0.27 0.55 -0.07 -0.55 7.97 8.18 2pviA1 TRP 131 HA -0.05 0.12 0.38 -0.75 4.62 4.32 2pviA1 TRP 131 HB2 -0.10 0.05 0.13 -0.04 3.23 3.27 2pviA1 TRP 131 HB3 -0.35 0.05 0.17 -0.04 3.23 3.06 2pviA1 TRP 131 HD1 -0.07 0.23 -0.09 -0.04 7.22 7.26 2pviA1 TRP 131 HE1 -0.04 0.05 -0.37 -0.04 10.20 9.80 2pviA1 TRP 131 HE3 -1.52 0.06 -0.09 -0.04 7.59 6.01 2pviA1 TRP 131 HZ2 -0.03 0.06 -0.00 -0.04 7.44 7.43 2pviA1 TRP 131 HZ3 -0.61 0.00 -0.03 -0.04 7.13 6.46 2pviA1 TRP 131 HH2 -0.15 0.01 -0.01 -0.04 7.19 7.00 2pviA1 TYR 132 H 0.15 0.46 -0.22 -0.55 8.29 8.12 2pviA1 TYR 132 HA -0.34 -0.00 0.39 -0.75 4.56 3.85 2pviA1 TYR 132 HB2 0.07 0.11 0.14 -0.04 3.06 3.34 2pviA1 TYR 132 HB3 0.03 -0.02 0.02 -0.04 2.98 2.98 2pviA1 TYR 132 HD2 0.01 0.06 -0.03 -0.04 7.15 7.16 2pviA1 TYR 132 HE2 0.18 -0.03 -0.03 -0.04 6.85 6.92 2pviA1 SER 133 H 0.15 0.36 -0.08 -0.55 8.46 8.35 2pviA1 SER 133 HA 0.05 -0.01 0.34 -0.75 4.49 4.11 2pviA1 SER 133 HB2 0.06 0.09 0.20 -0.04 3.95 4.25 2pviA1 SER 133 HB3 0.04 -0.06 0.08 -0.04 3.93 3.95 2pviA1 ASP 134 H -0.02 0.60 -0.23 -0.55 8.40 8.20 2pviA1 ASP 134 HA -0.03 0.03 0.35 -0.75 4.63 4.23 2pviA1 ASP 134 HB2 -0.08 0.14 0.13 -0.04 2.71 2.85 2pviA1 ASP 134 HB3 -0.06 -0.09 0.15 -0.04 2.70 2.66 2pviA1 GLY 135 H -0.05 0.61 -0.53 -0.55 8.43 7.91 2pviA1 GLY 135 HA2 -0.10 -0.00 0.34 -0.51 4.01 3.73 2pviA1 GLY 135 HA3 -0.11 0.04 0.61 -0.51 4.01 4.04 2pviA1 HIS 136 H -0.39 0.44 0.04 -0.55 8.41 7.96 2pviA1 HIS 136 HA -2.41 0.04 0.19 -0.75 4.63 1.70 2pviA1 HIS 136 HB2 -0.37 0.25 0.22 -0.04 3.26 3.33 2pviA1 HIS 136 HB3 -0.60 -0.10 0.18 -0.04 3.20 2.64 2pviA1 HIS 136 HD2 0.04 -0.04 -0.02 -0.04 6.97 6.91 2pviA1 HIS 136 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 2pviA1 LYS 137 H -0.36 0.13 -0.22 -0.55 8.42 7.42 2pviA1 LYS 137 HA 0.01 0.05 0.55 -0.75 4.32 4.17 2pviA1 LYS 137 HB2 -0.07 0.19 -0.00 -0.04 1.87 1.94 2pviA1 LYS 137 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.70 2pviA1 LYS 137 HG2 0.03 0.12 -0.04 -0.04 1.46 1.53 2pviA1 LYS 137 HG3 0.01 -0.04 0.04 -0.04 1.46 1.42 2pviA1 LYS 137 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2pviA1 LYS 137 HD3 0.00 -0.06 0.01 -0.04 1.68 1.60 2pviA1 LYS 137 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.92 2pviA1 LYS 137 HE3 -0.04 0.22 0.08 -0.04 2.99 3.21 2pviA1 ASP 138 H 0.17 0.08 0.14 -0.55 8.40 8.24 2pviA1 ASP 138 HA 0.35 0.14 0.45 -0.75 4.63 4.82 2pviA1 ASP 138 HB2 0.15 -0.04 0.07 -0.04 2.71 2.84 2pviA1 ASP 138 HB3 0.16 -0.04 -0.13 -0.04 2.70 2.65 2pviA1 ILE 139 H 0.07 0.48 0.25 -0.55 8.25 8.50 2pviA1 ILE 139 HA 0.04 0.15 0.67 -0.75 4.18 4.28 2pviA1 ILE 139 HB -0.15 -0.13 0.11 -0.04 1.89 1.68 2pviA1 ILE 139 HG12 0.10 0.09 -0.08 -0.04 1.49 1.56 2pviA1 ILE 139 HG13 0.13 0.09 0.07 -0.04 1.21 1.46 2pviA1 ILE 139 HG23 -0.06 0.00 -0.13 -0.04 0.93 0.70 2pviA1 ILE 139 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.89 2pviA1 ASN 140 H 0.02 0.18 0.07 -0.55 8.53 8.25 2pviA1 ASN 140 HA 0.05 0.30 0.65 -0.75 4.76 5.00 2pviA1 ASN 140 HB2 0.03 0.04 0.10 -0.04 2.88 3.00 2pviA1 ASN 140 HB3 0.02 -0.03 0.20 -0.04 2.79 2.93 2pviA1 ASN 140 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 2pviA1 ASN 140 HD22 0.01 -0.00 0.04 -0.04 7.74 7.74 2pviA1 ASN 141 H 0.00 0.34 0.25 -0.55 8.53 8.57 2pviA1 ASN 141 HA -0.06 0.06 0.38 -0.75 4.76 4.39 2pviA1 ASN 141 HB2 0.03 -0.06 -0.18 -0.04 2.88 2.63 2pviA1 ASN 141 HB3 0.01 0.13 -0.04 -0.04 2.79 2.84 2pviA1 ASN 141 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 2pviA1 ASN 141 HD22 0.02 0.05 -0.04 -0.04 7.74 7.73 2pviA1 PRO 142 HA -0.04 0.08 0.46 -0.51 4.44 4.42 2pviA1 PRO 142 HB2 -0.23 0.07 -0.06 -0.04 2.28 2.01 2pviA1 PRO 142 HB3 -0.24 0.03 0.01 -0.04 2.02 1.77 2pviA1 PRO 142 HG2 -1.17 -0.01 0.01 -0.04 2.03 0.82 2pviA1 PRO 142 HG3 -1.19 0.02 -0.01 -0.04 2.03 0.82 2pviA1 PRO 142 HD2 -0.31 0.05 0.19 -0.04 3.68 3.56 2pviA1 PRO 142 HD3 -0.25 0.10 -0.27 -0.04 3.65 3.19 2pviA1 LYS 143 H 0.08 0.09 0.13 -0.55 8.42 8.16 2pviA1 LYS 143 HA 0.10 0.41 0.88 -0.75 4.32 4.96 2pviA1 LYS 143 HB2 0.07 -0.05 -0.05 -0.04 1.87 1.80 2pviA1 LYS 143 HB3 0.08 -0.13 -0.19 -0.04 1.79 1.50 2pviA1 LYS 143 HG2 0.04 0.07 -0.08 -0.04 1.46 1.45 2pviA1 LYS 143 HG3 0.04 -0.06 -0.10 -0.04 1.46 1.30 2pviA1 LYS 143 HD2 0.07 0.00 -0.67 -0.04 1.69 1.05 2pviA1 LYS 143 HD3 0.05 0.07 -0.42 -0.04 1.68 1.34 2pviA1 LYS 143 HE2 0.03 -0.06 -0.10 -0.04 2.99 2.81 2pviA1 LYS 143 HE3 0.03 -0.09 -0.13 -0.04 2.99 2.77 2pviA1 ILE 144 H 0.16 0.44 0.14 -0.55 8.25 8.44 2pviA1 ILE 144 HA -0.46 0.19 0.81 -0.75 4.18 3.97 2pviA1 ILE 144 HB 0.14 -0.04 0.11 -0.04 1.89 2.06 2pviA1 ILE 144 HG12 -0.52 0.02 -0.11 -0.04 1.49 0.84 2pviA1 ILE 144 HG13 0.19 0.04 -0.25 -0.04 1.21 1.15 2pviA1 ILE 144 HG23 -0.34 0.01 -0.13 -0.04 0.93 0.43 2pviA1 ILE 144 HD13 0.03 0.00 -0.10 -0.04 0.88 0.77 2pviA1 PRO 145 HA 0.08 0.18 0.62 -0.51 4.44 4.81 2pviA1 PRO 145 HB2 0.15 -0.16 0.08 -0.04 2.28 2.31 2pviA1 PRO 145 HB3 0.09 0.06 0.10 -0.04 2.02 2.24 2pviA1 PRO 145 HG2 0.17 0.08 0.07 -0.04 2.03 2.30 2pviA1 PRO 145 HG3 0.10 0.08 0.02 -0.04 2.03 2.18 2pviA1 PRO 145 HD2 -0.07 0.08 0.19 -0.04 3.68 3.83 2pviA1 PRO 145 HD3 -0.10 0.35 0.19 -0.04 3.65 4.05 2pviA1 VAL 146 H 0.05 0.69 0.34 -0.55 8.24 8.78 2pviA1 VAL 146 HA 0.21 0.06 0.28 -0.75 4.13 3.93 2pviA1 VAL 146 HB 0.01 0.01 0.15 -0.04 2.12 2.25 2pviA1 VAL 146 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 2pviA1 VAL 146 HG23 -0.12 0.04 -0.11 -0.04 0.95 0.72 2pviA1 LYS 147 H 0.05 0.11 -0.16 -0.55 8.42 7.86 2pviA1 LYS 147 HA -0.02 0.08 0.30 -0.75 4.32 3.93 2pviA1 LYS 147 HB2 0.03 0.02 0.08 -0.04 1.87 1.95 2pviA1 LYS 147 HB3 0.07 -0.02 0.03 -0.04 1.79 1.82 2pviA1 LYS 147 HG2 0.02 0.02 -0.17 -0.04 1.46 1.29 2pviA1 LYS 147 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 2pviA1 LYS 147 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 2pviA1 LYS 147 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 2pviA1 LYS 147 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2pviA1 LYS 147 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2pviA1 TYR 148 H 0.16 0.15 -0.38 -0.55 8.29 7.67 2pviA1 TYR 148 HA 0.06 0.06 0.34 -0.75 4.56 4.26 2pviA1 TYR 148 HB2 0.08 -0.06 0.08 -0.04 3.06 3.12 2pviA1 TYR 148 HB3 -0.03 0.16 0.06 -0.04 2.98 3.13 2pviA1 TYR 148 HD2 -0.08 -0.01 -0.13 -0.04 7.15 6.90 2pviA1 TYR 148 HE2 -0.42 0.07 0.01 -0.04 6.85 6.46 2pviA1 VAL 149 H -0.02 0.36 -0.19 -0.55 8.24 7.83 2pviA1 VAL 149 HA -0.26 0.03 0.34 -0.75 4.13 3.49 2pviA1 VAL 149 HB -0.20 0.13 0.09 -0.04 2.12 2.09 2pviA1 VAL 149 HG13 -0.42 -0.01 -0.25 -0.04 0.97 0.25 2pviA1 VAL 149 HG23 -0.86 0.01 -0.11 -0.04 0.95 -0.05 2pviA1 MET 150 H -0.25 0.52 -0.11 -0.55 8.47 8.07 2pviA1 MET 150 HA -1.05 0.00 0.31 -0.75 4.52 3.03 2pviA1 MET 150 HB2 -0.16 0.06 0.03 -0.04 2.15 2.04 2pviA1 MET 150 HB3 -0.17 -0.01 -0.01 -0.04 2.03 1.80 2pviA1 MET 150 HG2 -0.48 -0.05 -0.07 -0.04 2.63 1.99 2pviA1 MET 150 HG3 -0.23 0.14 -0.02 -0.04 2.56 2.40 2pviA1 MET 150 HE3 0.06 0.00 -0.06 -0.04 2.10 2.07 2pviA1 GLU 151 H -0.17 0.32 -0.34 -0.55 8.60 7.87 2pviA1 GLU 151 HA -0.13 0.12 0.74 -0.75 4.29 4.27 2pviA1 GLU 151 HB2 -0.15 0.02 0.12 -0.04 2.09 2.04 2pviA1 GLU 151 HB3 -0.22 -0.05 0.03 -0.04 1.99 1.71 2pviA1 GLU 151 HG2 -0.08 -0.03 -0.04 -0.04 2.34 2.15 2pviA1 GLU 151 HG3 -0.08 0.18 0.05 -0.04 2.34 2.45 2pviA1 HIS 152 H -0.19 0.53 0.07 -0.55 8.41 8.28 2pviA1 HIS 152 HA -0.19 0.14 0.84 -0.75 4.63 4.66 2pviA1 HIS 152 HB2 -0.62 0.12 0.14 -0.04 3.26 2.85 2pviA1 HIS 152 HB3 -0.28 -0.09 0.11 -0.04 3.20 2.89 2pviA1 HIS 152 HD2 -0.85 0.02 0.06 -0.04 6.97 6.15 2pviA1 HIS 152 HE1 -0.19 -0.03 0.01 -0.04 7.75 7.49 2pviA1 GLY 153 H -0.07 0.41 -0.07 -0.55 8.43 8.16 2pviA1 GLY 153 HA2 0.08 0.07 0.72 -0.51 4.01 4.37 2pviA1 GLY 153 HA3 0.13 -0.03 0.30 -0.51 4.01 3.90 2pviA1 THR 154 H 0.16 0.53 0.34 -0.55 8.28 8.76 2pviA1 THR 154 HA 0.08 0.17 0.91 -0.75 4.39 4.79 2pviA1 THR 154 HB 0.07 -0.03 0.19 -0.04 4.32 4.51 2pviA1 THR 154 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 2pviA1 LYS 155 H -0.02 0.20 0.13 -0.55 8.42 8.17 2pviA1 LYS 155 HA -0.68 0.08 0.71 -0.75 4.32 3.68 2pviA1 LYS 155 HB2 -0.29 0.06 0.13 -0.04 1.87 1.72 2pviA1 LYS 155 HB3 -0.15 0.03 0.18 -0.04 1.79 1.81 2pviA1 LYS 155 HG2 -0.23 -0.04 -0.08 -0.04 1.46 1.07 2pviA1 LYS 155 HG3 -0.59 -0.08 0.09 -0.04 1.46 0.85 2pviA1 LYS 155 HD2 -0.09 0.01 0.02 -0.04 1.69 1.58 2pviA1 LYS 155 HD3 -0.09 0.03 0.02 -0.04 1.68 1.60 2pviA1 LYS 155 HE2 -0.07 0.01 0.01 -0.04 2.99 2.89 2pviA1 LYS 155 HE3 -0.14 0.07 -0.01 -0.04 2.99 2.86 2pviA1 ILE 156 H -0.17 0.52 0.38 -0.55 8.25 8.43 2pviA1 ILE 156 HA -0.04 0.25 0.95 -0.75 4.18 4.59 2pviA1 ILE 156 HB 0.00 0.03 0.11 -0.04 1.89 1.99 2pviA1 ILE 156 HG12 0.00 0.01 -0.21 -0.04 1.49 1.25 2pviA1 ILE 156 HG13 0.02 -0.02 -0.30 -0.04 1.21 0.87 2pviA1 ILE 156 HG23 0.01 0.03 -0.17 -0.04 0.93 0.76 2pviA1 ILE 156 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.69 2pviA1 TYR 157 H -0.08 0.04 0.11 -0.55 8.29 7.80 2pviA1 TYR 157 HA -0.07 0.22 0.30 -0.75 4.56 4.26 2pviA1 TYR 157 HB2 -0.06 0.18 -0.14 -0.04 3.06 3.00 2pviA1 TYR 157 HB3 -0.07 -0.14 -0.02 -0.04 2.98 2.70 2pviA1 TYR 157 HD2 -0.06 -0.03 -0.08 -0.04 7.15 6.95 2pviA1 TYR 157 HE2 -0.05 0.04 -0.13 -0.04 6.85 6.67