============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 2 0.900 -8.905 19.916 7.649 -99.200 -91.000 TRP 12 1.040 -0.669 32.142 -1.227 -99.200 -91.000 TRP6 12 1.020 0.281 30.410 0.076 -99.200 -91.000 HIS 14 0.900 -3.136 39.853 4.601 -99.200 -91.000 TYR 18 0.840 7.990 37.880 5.903 -99.200 -91.000 HIS 25 0.900 15.421 44.060 2.114 -99.200 -91.000 PHE 31 1.000 6.296 29.440 2.939 -99.200 -91.000 TYR 66 0.840 29.572 39.855 10.678 -99.200 -91.000 PHE 79 1.000 21.962 28.668 18.549 -99.200 -91.000 HIS 82 0.900 28.740 19.813 7.070 -99.200 -91.000 HIS 83 0.900 23.526 14.112 8.517 -99.200 -91.000 HIS 84 0.900 27.735 13.323 6.252 -99.200 -91.000 TYR 93 0.840 31.524 25.757 10.569 -99.200 -91.000 TRP 98 1.040 30.494 30.965 13.618 -99.200 -91.000 TRP6 98 1.020 29.521 28.796 13.693 -99.200 -91.000 PHE 100 1.000 26.032 30.956 17.633 -99.200 -91.000 TYR 103 0.840 13.731 33.554 15.205 -99.200 -91.000 TYR 112 0.840 22.943 36.603 23.599 -99.200 -91.000 PHE 121 1.000 35.104 23.852 25.345 -99.200 -91.000 TYR 122 0.840 31.316 23.991 22.008 -99.200 -91.000 TYR 123 0.840 35.694 27.117 15.367 -99.200 -91.000 TRP 126 1.040 32.773 20.218 17.424 -99.200 -91.000 TRP6 126 1.020 32.002 22.209 16.418 -99.200 -91.000 TRP 130 1.040 37.649 13.722 11.215 -99.200 -91.000 TRP6 130 1.020 39.784 13.812 10.215 -99.200 -91.000 TYR 131 0.840 43.439 14.742 13.805 -99.200 -91.000 HIS 135 0.900 42.107 10.413 10.218 -99.200 -91.000 TYR 147 0.840 30.815 28.200 24.683 -99.200 -91.000 HIS 151 0.900 32.276 31.447 26.896 -99.200 -91.000 TYR 156 0.840 15.838 42.518 18.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3pviA1 SER 2 HA 0.02 -0.09 0.19 -0.75 4.49 3.86 3pviA1 SER 2 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.89 3pviA1 SER 2 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.93 3pviA1 HIS 3 H 0.10 0.05 0.11 -0.55 8.41 8.13 3pviA1 HIS 3 HA -0.01 0.23 0.71 -0.75 4.63 4.81 3pviA1 HIS 3 HB2 -0.01 0.07 0.10 -0.04 3.26 3.38 3pviA1 HIS 3 HB3 -0.01 -0.09 0.11 -0.04 3.20 3.17 3pviA1 HIS 3 HD2 -0.01 0.05 0.03 -0.04 6.97 7.00 3pviA1 HIS 3 HE1 0.00 0.02 0.02 -0.04 7.75 7.75 3pviA1 PRO 4 HA -0.03 0.11 0.39 -0.51 4.44 4.40 3pviA1 PRO 4 HB2 -0.08 -0.01 0.07 -0.04 2.28 2.22 3pviA1 PRO 4 HB3 -0.05 0.05 0.11 -0.04 2.02 2.08 3pviA1 PRO 4 HG2 -0.22 0.05 0.11 -0.04 2.03 1.93 3pviA1 PRO 4 HG3 -0.14 0.10 0.11 -0.04 2.03 2.06 3pviA1 PRO 4 HD2 -1.34 0.07 0.23 -0.04 3.68 2.60 3pviA1 PRO 4 HD3 -0.37 0.29 0.30 -0.04 3.65 3.82 3pviA1 ASP 5 H 0.66 0.13 -0.27 -0.55 8.40 8.38 3pviA1 ASP 5 HA 0.09 0.10 0.50 -0.75 4.63 4.57 3pviA1 ASP 5 HB2 0.06 0.03 0.03 -0.04 2.71 2.79 3pviA1 ASP 5 HB3 0.04 -0.01 0.09 -0.04 2.70 2.78 3pviA1 LEU 6 H 0.10 0.57 -0.31 -0.55 8.37 8.18 3pviA1 LEU 6 HA 0.02 0.00 0.37 -0.75 4.35 3.99 3pviA1 LEU 6 HB2 0.03 0.04 0.13 -0.04 1.64 1.79 3pviA1 LEU 6 HB3 0.01 0.07 0.02 -0.04 1.64 1.70 3pviA1 LEU 6 HG -0.03 -0.01 -0.07 -0.04 1.64 1.49 3pviA1 LEU 6 HD13 -0.06 -0.02 0.06 -0.04 0.93 0.87 3pviA1 LEU 6 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.82 3pviA1 ASN 7 HD21 0.01 0.10 0.11 -0.04 7.03 7.21 3pviA1 ASN 7 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 3pviA1 ASN 7 H 0.03 0.36 -0.37 -0.55 8.53 8.01 3pviA1 ASN 7 HA 0.02 0.06 0.39 -0.75 4.76 4.47 3pviA1 ASN 7 HB2 0.03 0.12 0.14 -0.04 2.88 3.13 3pviA1 ASN 7 HB3 0.02 -0.01 0.00 -0.04 2.79 2.77 3pviA1 LYS 8 H 0.05 0.30 -0.12 -0.55 8.42 8.09 3pviA1 LYS 8 HA 0.05 0.05 0.42 -0.75 4.32 4.09 3pviA1 LYS 8 HB2 0.05 0.12 0.13 -0.04 1.87 2.13 3pviA1 LYS 8 HB3 0.05 -0.01 -0.03 -0.04 1.79 1.76 3pviA1 LYS 8 HG2 0.04 0.01 0.03 -0.04 1.46 1.50 3pviA1 LYS 8 HG3 0.04 -0.03 0.08 -0.04 1.46 1.52 3pviA1 LYS 8 HD2 0.04 -0.01 0.05 -0.04 1.69 1.73 3pviA1 LYS 8 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 3pviA1 LYS 8 HE2 0.04 -0.02 0.00 -0.04 2.99 2.98 3pviA1 LYS 8 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 3pviA1 LEU 9 H 0.06 0.36 -0.13 -0.55 8.37 8.12 3pviA1 LEU 9 HA 0.17 -0.01 0.41 -0.75 4.35 4.17 3pviA1 LEU 9 HB2 0.06 -0.03 0.11 -0.04 1.64 1.74 3pviA1 LEU 9 HB3 0.02 0.33 0.21 -0.04 1.64 2.16 3pviA1 LEU 9 HG -0.08 0.01 0.02 -0.04 1.64 1.55 3pviA1 LEU 9 HD13 -0.08 -0.01 -0.14 -0.04 0.93 0.66 3pviA1 LEU 9 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 3pviA1 LEU 10 H 0.05 0.42 -0.26 -0.55 8.37 8.03 3pviA1 LEU 10 HA 0.07 -0.02 0.33 -0.75 4.35 3.98 3pviA1 LEU 10 HB2 0.02 0.14 0.19 -0.04 1.64 1.95 3pviA1 LEU 10 HB3 0.04 0.02 0.01 -0.04 1.64 1.66 3pviA1 LEU 10 HG -0.05 -0.05 0.04 -0.04 1.64 1.54 3pviA1 LEU 10 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 3pviA1 LEU 10 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3pviA1 GLU 11 H 0.09 0.33 -0.08 -0.55 8.60 8.39 3pviA1 GLU 11 HA 0.10 0.03 0.41 -0.75 4.29 4.07 3pviA1 GLU 11 HB2 0.09 0.02 0.02 -0.04 2.09 2.18 3pviA1 GLU 11 HB3 0.08 -0.04 0.11 -0.04 1.99 2.10 3pviA1 GLU 11 HG2 0.07 0.15 0.26 -0.04 2.34 2.78 3pviA1 GLU 11 HG3 0.05 -0.07 0.06 -0.04 2.34 2.34 3pviA1 LEU 12 H 0.16 0.44 -0.21 -0.55 8.37 8.22 3pviA1 LEU 12 HA 0.24 0.05 0.57 -0.75 4.35 4.46 3pviA1 LEU 12 HB2 0.19 0.12 0.15 -0.04 1.64 2.06 3pviA1 LEU 12 HB3 0.11 -0.11 0.05 -0.04 1.64 1.66 3pviA1 LEU 12 HG 0.09 0.10 0.03 -0.04 1.64 1.82 3pviA1 LEU 12 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.87 3pviA1 LEU 12 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3pviA1 TRP 13 H 0.39 0.49 -0.09 -0.55 7.97 8.21 3pviA1 TRP 13 HA 0.08 -0.10 0.29 -0.75 4.62 4.13 3pviA1 TRP 13 HB2 0.04 0.15 0.14 -0.04 3.23 3.52 3pviA1 TRP 13 HB3 0.03 0.07 0.08 -0.04 3.23 3.36 3pviA1 TRP 13 HD1 0.03 0.03 -0.10 -0.04 7.22 7.14 3pviA1 TRP 13 HE1 0.06 0.01 -0.03 -0.04 10.20 10.20 3pviA1 TRP 13 HE3 0.05 0.10 0.00 -0.04 7.59 7.70 3pviA1 TRP 13 HZ2 0.11 0.00 -0.02 -0.04 7.44 7.49 3pviA1 TRP 13 HZ3 -0.00 -0.01 -0.02 -0.04 7.13 7.06 3pviA1 TRP 13 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.10 3pviA1 PRO 14 HA 0.00 0.01 0.48 -0.51 4.44 4.42 3pviA1 PRO 14 HB2 -0.19 0.02 0.01 -0.04 2.28 2.09 3pviA1 PRO 14 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 3pviA1 PRO 14 HG2 -0.14 0.09 0.04 -0.04 2.03 1.97 3pviA1 PRO 14 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 3pviA1 PRO 14 HD2 0.18 0.23 -0.25 -0.04 3.68 3.80 3pviA1 PRO 14 HD3 0.18 0.09 0.10 -0.04 3.65 3.97 3pviA1 HIS 15 H -0.04 0.45 -0.21 -0.55 8.41 8.07 3pviA1 HIS 15 HA -0.02 0.05 0.53 -0.75 4.63 4.44 3pviA1 HIS 15 HB2 -0.03 0.18 0.17 -0.04 3.26 3.54 3pviA1 HIS 15 HB3 -0.03 -0.05 0.04 -0.04 3.20 3.12 3pviA1 HIS 15 HD2 0.00 -0.02 0.02 -0.04 6.97 6.93 3pviA1 HIS 15 HE1 0.02 0.02 0.03 -0.04 7.75 7.77 3pviA1 ILE 16 H -0.09 0.40 -0.02 -0.55 8.25 7.99 3pviA1 ILE 16 HA -0.12 0.00 0.45 -0.75 4.18 3.76 3pviA1 ILE 16 HB -0.84 0.16 0.16 -0.04 1.89 1.32 3pviA1 ILE 16 HG12 -0.13 -0.04 0.01 -0.04 1.49 1.29 3pviA1 ILE 16 HG13 -0.11 0.11 -0.03 -0.04 1.21 1.13 3pviA1 ILE 16 HG23 -0.46 -0.02 -0.07 -0.04 0.93 0.33 3pviA1 ILE 16 HD13 -0.16 -0.01 -0.06 -0.04 0.88 0.60 3pviA1 GLN 17 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.90 3pviA1 GLN 17 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3pviA1 GLN 17 H -0.28 0.64 -0.11 -0.55 8.47 8.17 3pviA1 GLN 17 HA -0.15 -0.02 0.39 -0.75 4.36 3.83 3pviA1 GLN 17 HB2 -0.07 -0.01 0.07 -0.04 2.15 2.10 3pviA1 GLN 17 HB3 -0.05 0.15 0.13 -0.04 2.02 2.21 3pviA1 GLN 17 HG2 0.04 0.01 -0.02 -0.04 2.40 2.38 3pviA1 GLN 17 HG3 -0.01 -0.00 -0.19 -0.04 2.39 2.15 3pviA1 GLU 18 H -0.04 0.44 -0.18 -0.55 8.60 8.27 3pviA1 GLU 18 HA -0.01 0.02 0.47 -0.75 4.29 4.00 3pviA1 GLU 18 HB2 0.03 0.20 0.21 -0.04 2.09 2.50 3pviA1 GLU 18 HB3 0.04 -0.04 -0.03 -0.04 1.99 1.91 3pviA1 GLU 18 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.32 3pviA1 GLU 18 HG3 -0.03 0.15 0.12 -0.04 2.34 2.54 3pviA1 TYR 19 H 0.07 0.45 -0.19 -0.55 8.29 8.08 3pviA1 TYR 19 HA -0.06 0.05 0.55 -0.75 4.56 4.35 3pviA1 TYR 19 HB2 -0.08 0.06 0.14 -0.04 3.06 3.14 3pviA1 TYR 19 HB3 -0.15 0.09 0.15 -0.04 2.98 3.02 3pviA1 TYR 19 HD2 -0.12 -0.01 -0.02 -0.04 7.15 6.96 3pviA1 TYR 19 HE2 -0.09 -0.04 0.03 -0.04 6.85 6.71 3pviA1 GLN 20 HE21 -0.10 -0.04 0.12 -0.04 6.97 6.91 3pviA1 GLN 20 HE22 -0.11 0.02 -0.21 -0.04 7.69 7.36 3pviA1 GLN 20 H -0.07 0.54 -0.03 -0.55 8.47 8.37 3pviA1 GLN 20 HA -0.20 -0.04 0.45 -0.75 4.36 3.81 3pviA1 GLN 20 HB2 -0.16 -0.05 0.11 -0.04 2.15 2.01 3pviA1 GLN 20 HB3 -0.09 0.14 0.15 -0.04 2.02 2.18 3pviA1 GLN 20 HG2 -0.04 -0.01 0.01 -0.04 2.40 2.31 3pviA1 GLN 20 HG3 -0.06 0.05 -0.12 -0.04 2.39 2.21 3pviA1 ASP 21 H -0.07 0.52 -0.25 -0.55 8.40 8.05 3pviA1 ASP 21 HA -0.05 0.00 0.44 -0.75 4.63 4.27 3pviA1 ASP 21 HB2 -0.03 0.18 0.19 -0.04 2.71 3.01 3pviA1 ASP 21 HB3 -0.03 -0.05 0.02 -0.04 2.70 2.60 3pviA1 LEU 22 H -0.11 0.44 -0.19 -0.55 8.37 7.97 3pviA1 LEU 22 HA -0.03 0.03 0.45 -0.75 4.35 4.04 3pviA1 LEU 22 HB2 -0.05 0.03 0.15 -0.04 1.64 1.73 3pviA1 LEU 22 HB3 -0.24 0.11 0.16 -0.04 1.64 1.63 3pviA1 LEU 22 HG -0.07 0.00 -0.10 -0.04 1.64 1.43 3pviA1 LEU 22 HD13 0.06 -0.01 0.03 -0.04 0.93 0.98 3pviA1 LEU 22 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.80 3pviA1 ALA 23 H -0.25 0.40 -0.22 -0.55 8.40 7.79 3pviA1 ALA 23 HA -0.14 0.03 0.39 -0.75 4.34 3.87 3pviA1 ALA 23 HB3 -0.24 0.00 0.07 -0.04 1.41 1.20 3pviA1 LEU 24 H -0.09 0.55 -0.09 -0.55 8.37 8.19 3pviA1 LEU 24 HA -0.05 -0.00 0.27 -0.75 4.35 3.81 3pviA1 LEU 24 HB2 -0.06 0.13 0.20 -0.04 1.64 1.88 3pviA1 LEU 24 HB3 -0.05 -0.03 -0.05 -0.04 1.64 1.48 3pviA1 LEU 24 HG -0.03 -0.06 -0.00 -0.04 1.64 1.50 3pviA1 LEU 24 HD13 -0.05 0.04 0.02 -0.04 0.93 0.91 3pviA1 LEU 24 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 3pviA1 LYS 25 H -0.06 0.46 -0.26 -0.55 8.42 8.00 3pviA1 LYS 25 HA -0.12 -0.02 0.41 -0.75 4.32 3.84 3pviA1 LYS 25 HB2 -0.08 -0.01 0.12 -0.04 1.87 1.86 3pviA1 LYS 25 HB3 -0.08 0.20 0.12 -0.04 1.79 1.99 3pviA1 LYS 25 HG2 -0.47 0.02 -0.08 -0.04 1.46 0.89 3pviA1 LYS 25 HG3 -0.17 -0.06 0.08 -0.04 1.46 1.27 3pviA1 LYS 25 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.58 3pviA1 LYS 25 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.62 3pviA1 LYS 25 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.86 3pviA1 LYS 25 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.88 3pviA1 HIS 26 H -0.00 0.34 -0.57 -0.55 8.41 7.63 3pviA1 HIS 26 HA -0.05 0.17 0.91 -0.75 4.63 4.92 3pviA1 HIS 26 HB2 -0.09 0.04 0.11 -0.04 3.26 3.29 3pviA1 HIS 26 HB3 -0.06 -0.07 0.19 -0.04 3.20 3.22 3pviA1 HIS 26 HD2 -0.04 0.01 0.00 -0.04 6.97 6.90 3pviA1 HIS 26 HE1 -0.04 -0.06 -0.04 -0.04 7.75 7.57 3pviA1 GLY 27 H -0.04 0.48 -0.26 -0.55 8.43 8.07 3pviA1 GLY 27 HA2 -0.03 -0.03 0.25 -0.51 4.01 3.70 3pviA1 GLY 27 HA3 -0.01 0.15 0.30 -0.51 4.01 3.94 3pviA1 ILE 28 H -0.03 0.58 -0.23 -0.55 8.25 8.02 3pviA1 ILE 28 HA -0.03 0.12 0.80 -0.75 4.18 4.32 3pviA1 ILE 28 HB -0.08 0.00 -0.02 -0.04 1.89 1.75 3pviA1 ILE 28 HG12 -0.04 -0.00 -0.10 -0.04 1.49 1.31 3pviA1 ILE 28 HG13 -0.03 0.14 -0.32 -0.04 1.21 0.97 3pviA1 ILE 28 HG23 -0.07 -0.03 -0.30 -0.04 0.93 0.48 3pviA1 ILE 28 HD13 -0.06 0.02 -0.09 -0.04 0.88 0.71 3pviA1 ASN 29 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.94 3pviA1 ASN 29 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 3pviA1 ASN 29 H -0.03 0.21 0.02 -0.55 8.53 8.19 3pviA1 ASN 29 HA -0.03 0.15 0.45 -0.75 4.76 4.57 3pviA1 ASN 29 HB2 -0.01 -0.01 0.03 -0.04 2.88 2.84 3pviA1 ASN 29 HB3 -0.01 -0.02 -0.06 -0.04 2.79 2.67 3pviA1 ASP 30 H -0.03 0.16 -0.21 -0.55 8.40 7.77 3pviA1 ASP 30 HA -0.03 0.17 0.71 -0.75 4.63 4.72 3pviA1 ASP 30 HB2 0.02 0.10 -0.18 -0.04 2.71 2.62 3pviA1 ASP 30 HB3 0.02 -0.01 0.10 -0.04 2.70 2.77 3pviA1 ILE 31 H -0.21 0.27 -0.01 -0.55 8.25 7.75 3pviA1 ILE 31 HA -0.13 0.06 0.26 -0.75 4.18 3.61 3pviA1 ILE 31 HB -0.25 -0.05 0.04 -0.04 1.89 1.58 3pviA1 ILE 31 HG12 -0.53 0.01 0.05 -0.04 1.49 0.98 3pviA1 ILE 31 HG13 -1.58 -0.01 -0.12 -0.04 1.21 -0.53 3pviA1 ILE 31 HG23 -0.20 0.05 -0.11 -0.04 0.93 0.63 3pviA1 ILE 31 HD13 -0.39 0.02 -0.05 -0.04 0.88 0.41 3pviA1 PHE 32 H -0.06 0.07 -0.42 -0.55 8.34 7.38 3pviA1 PHE 32 HA 0.01 0.16 0.60 -0.75 4.62 4.63 3pviA1 PHE 32 HB2 0.03 0.02 0.01 -0.04 3.15 3.18 3pviA1 PHE 32 HB3 0.03 0.03 0.12 -0.04 3.06 3.21 3pviA1 PHE 32 HD2 0.04 0.03 -0.05 -0.04 7.28 7.25 3pviA1 PHE 32 HE2 -0.02 0.03 -0.05 -0.04 7.38 7.30 3pviA1 PHE 32 HZ -0.19 0.02 -0.04 -0.04 7.32 7.07 3pviA1 GLN 33 HE21 0.04 0.03 -0.03 -0.04 6.97 6.96 3pviA1 GLN 33 HE22 0.06 -0.01 -0.06 -0.04 7.69 7.65 3pviA1 GLN 33 H 0.05 0.41 -0.28 -0.55 8.47 8.11 3pviA1 GLN 33 HA 0.06 0.18 0.90 -0.75 4.36 4.75 3pviA1 GLN 33 HB2 0.04 0.04 0.02 -0.04 2.15 2.22 3pviA1 GLN 33 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 3pviA1 GLN 33 HG2 0.06 0.04 -0.02 -0.04 2.40 2.44 3pviA1 GLN 33 HG3 0.10 -0.07 -0.33 -0.04 2.39 2.04 3pviA1 GLY 34 H 0.02 0.18 0.13 -0.55 8.43 8.22 3pviA1 GLY 34 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 3pviA1 GLY 34 HA3 0.00 0.11 0.30 -0.51 4.01 3.91 3pviA1 ASN 35 HD21 0.03 0.06 -0.09 -0.04 7.03 6.99 3pviA1 ASN 35 HD22 0.02 0.02 -0.08 -0.04 7.74 7.66 3pviA1 ASN 35 H 0.01 0.07 -0.27 -0.55 8.53 7.79 3pviA1 ASN 35 HA -0.03 0.01 0.19 -0.75 4.76 4.18 3pviA1 ASN 35 HB2 -0.01 0.27 -0.03 -0.04 2.88 3.07 3pviA1 ASN 35 HB3 -0.04 -0.09 0.17 -0.04 2.79 2.79 3pviA1 GLY 36 H -0.01 0.49 -0.33 -0.55 8.43 8.04 3pviA1 GLY 36 HA2 -0.03 0.07 0.23 -0.51 4.01 3.78 3pviA1 GLY 36 HA3 -0.04 0.13 0.31 -0.51 4.01 3.89 3pviA1 GLY 37 H -0.04 0.44 0.02 -0.55 8.43 8.30 3pviA1 GLY 37 HA2 0.07 0.07 0.48 -0.51 4.01 4.12 3pviA1 GLY 37 HA3 0.07 0.04 0.28 -0.51 4.01 3.89 3pviA1 LYS 38 H -0.04 0.26 -0.36 -0.55 8.42 7.72 3pviA1 LYS 38 HA 0.01 0.09 0.59 -0.75 4.32 4.25 3pviA1 LYS 38 HB2 -0.12 0.17 0.11 -0.04 1.87 1.99 3pviA1 LYS 38 HB3 -0.24 -0.04 -0.05 -0.04 1.79 1.42 3pviA1 LYS 38 HG2 -0.61 0.06 -0.04 -0.04 1.46 0.83 3pviA1 LYS 38 HG3 -0.20 -0.08 -0.06 -0.04 1.46 1.07 3pviA1 LYS 38 HD2 -0.21 -0.07 -0.03 -0.04 1.69 1.35 3pviA1 LYS 38 HD3 -0.61 -0.02 -0.09 -0.04 1.68 0.92 3pviA1 LYS 38 HE2 -0.56 0.09 -0.03 -0.04 2.99 2.45 3pviA1 LYS 38 HE3 -0.21 -0.04 -0.04 -0.04 2.99 2.66 3pviA1 LEU 39 H -0.01 0.60 0.02 -0.55 8.37 8.44 3pviA1 LEU 39 HA 0.02 -0.01 0.36 -0.75 4.35 3.96 3pviA1 LEU 39 HB2 -0.01 0.04 0.02 -0.04 1.64 1.65 3pviA1 LEU 39 HB3 -0.03 0.13 0.11 -0.04 1.64 1.81 3pviA1 LEU 39 HG -0.03 -0.00 -0.15 -0.04 1.64 1.42 3pviA1 LEU 39 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 3pviA1 LEU 39 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 3pviA1 LEU 40 H -0.03 0.36 -0.31 -0.55 8.37 7.84 3pviA1 LEU 40 HA -0.09 0.07 0.29 -0.75 4.35 3.87 3pviA1 LEU 40 HB2 -0.14 0.03 0.07 -0.04 1.64 1.55 3pviA1 LEU 40 HB3 -0.05 0.09 0.04 -0.04 1.64 1.67 3pviA1 LEU 40 HG -0.15 -0.02 -0.21 -0.04 1.64 1.22 3pviA1 LEU 40 HD13 -0.20 0.01 -0.00 -0.04 0.93 0.70 3pviA1 LEU 40 HD23 -0.49 -0.02 -0.09 -0.04 0.89 0.25 3pviA1 GLN 41 HE21 0.04 0.02 0.03 -0.04 6.97 7.02 3pviA1 GLN 41 HE22 0.11 -0.11 0.09 -0.04 7.69 7.74 3pviA1 GLN 41 H 0.04 0.27 -0.30 -0.55 8.47 7.93 3pviA1 GLN 41 HA -0.02 0.03 0.38 -0.75 4.36 3.99 3pviA1 GLN 41 HB2 0.12 0.21 0.17 -0.04 2.15 2.60 3pviA1 GLN 41 HB3 0.00 -0.05 -0.09 -0.04 2.02 1.84 3pviA1 GLN 41 HG2 0.05 -0.02 0.05 -0.04 2.40 2.44 3pviA1 GLN 41 HG3 0.12 0.07 0.10 -0.04 2.39 2.64 3pviA1 VAL 42 H 0.02 0.40 -0.14 -0.55 8.24 7.97 3pviA1 VAL 42 HA -0.11 -0.01 0.42 -0.75 4.13 3.67 3pviA1 VAL 42 HB -0.00 0.15 0.10 -0.04 2.12 2.32 3pviA1 VAL 42 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 3pviA1 VAL 42 HG23 0.06 0.00 -0.03 -0.04 0.95 0.94 3pviA1 LEU 43 H -0.06 0.56 -0.18 -0.55 8.37 8.15 3pviA1 LEU 43 HA -0.08 -0.08 0.33 -0.75 4.35 3.77 3pviA1 LEU 43 HB2 -0.10 0.06 0.14 -0.04 1.64 1.70 3pviA1 LEU 43 HB3 -0.07 0.18 0.02 -0.04 1.64 1.72 3pviA1 LEU 43 HG -0.05 0.20 -0.06 -0.04 1.64 1.69 3pviA1 LEU 43 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.75 3pviA1 LEU 43 HD23 -0.05 -0.02 -0.28 -0.04 0.89 0.49 3pviA1 LEU 44 H -0.13 0.60 -0.03 -0.55 8.37 8.26 3pviA1 LEU 44 HA -0.14 0.05 0.33 -0.75 4.35 3.84 3pviA1 LEU 44 HB2 -0.12 0.03 0.11 -0.04 1.64 1.62 3pviA1 LEU 44 HB3 -0.12 -0.05 0.04 -0.04 1.64 1.47 3pviA1 LEU 44 HG -0.28 0.15 0.08 -0.04 1.64 1.55 3pviA1 LEU 44 HD13 -0.17 -0.03 -0.04 -0.04 0.93 0.65 3pviA1 LEU 44 HD23 -0.61 -0.00 -0.02 -0.04 0.89 0.21 3pviA1 ILE 45 H -0.13 0.45 -0.26 -0.55 8.25 7.76 3pviA1 ILE 45 HA -0.10 0.02 0.45 -0.75 4.18 3.78 3pviA1 ILE 45 HB -0.24 0.06 0.15 -0.04 1.89 1.82 3pviA1 ILE 45 HG12 -0.27 -0.04 0.01 -0.04 1.49 1.15 3pviA1 ILE 45 HG13 -0.20 0.11 0.05 -0.04 1.21 1.13 3pviA1 ILE 45 HG23 -0.31 -0.03 -0.18 -0.04 0.93 0.37 3pviA1 ILE 45 HD13 -0.78 -0.05 -0.10 -0.04 0.88 -0.09 3pviA1 THR 46 H -0.11 0.54 -0.00 -0.55 8.28 8.16 3pviA1 THR 46 HA -0.06 0.10 0.54 -0.75 4.39 4.22 3pviA1 THR 46 HB -0.11 -0.07 0.02 -0.04 4.32 4.12 3pviA1 THR 46 HG23 -0.09 -0.00 -0.02 -0.04 1.22 1.06 3pviA1 GLY 47 H -0.07 0.60 -0.09 -0.55 8.43 8.32 3pviA1 GLY 47 HA2 -0.04 0.03 0.30 -0.51 4.01 3.79 3pviA1 GLY 47 HA3 -0.04 0.03 0.61 -0.51 4.01 4.10 3pviA1 LEU 48 H -0.09 0.03 -0.17 -0.55 8.37 7.60 3pviA1 LEU 48 HA -0.06 0.14 0.60 -0.75 4.35 4.27 3pviA1 LEU 48 HB2 -0.11 -0.04 -0.07 -0.04 1.64 1.38 3pviA1 LEU 48 HB3 -0.10 -0.02 -0.08 -0.04 1.64 1.39 3pviA1 LEU 48 HG -0.20 0.02 -0.18 -0.04 1.64 1.23 3pviA1 LEU 48 HD13 -0.35 -0.02 -0.17 -0.04 0.93 0.36 3pviA1 LEU 48 HD23 -0.32 -0.01 -0.26 -0.04 0.89 0.26 3pviA1 THR 49 H -0.01 0.50 0.31 -0.55 8.28 8.53 3pviA1 THR 49 HA 0.00 0.21 0.94 -0.75 4.39 4.78 3pviA1 THR 49 HB 0.01 -0.06 -0.01 -0.04 4.32 4.21 3pviA1 THR 49 HG23 0.01 0.03 -0.13 -0.04 1.22 1.09 3pviA1 VAL 50 H 0.00 0.27 0.12 -0.55 8.24 8.08 3pviA1 VAL 50 HA -0.01 0.15 0.93 -0.75 4.13 4.45 3pviA1 VAL 50 HB -0.01 0.06 0.01 -0.04 2.12 2.13 3pviA1 VAL 50 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 3pviA1 VAL 50 HG23 -0.01 -0.02 0.05 -0.04 0.95 0.93 3pviA1 LEU 51 H -0.00 0.12 0.11 -0.55 8.37 8.06 3pviA1 LEU 51 HA -0.01 0.19 0.69 -0.75 4.35 4.47 3pviA1 LEU 51 HB2 -0.00 -0.06 0.00 -0.04 1.64 1.54 3pviA1 LEU 51 HB3 -0.00 0.10 0.03 -0.04 1.64 1.72 3pviA1 LEU 51 HG 0.01 -0.01 -0.10 -0.04 1.64 1.50 3pviA1 LEU 51 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 3pviA1 LEU 51 HD23 0.00 0.01 -0.08 -0.04 0.89 0.79 3pviA1 PRO 52 HA -0.01 0.05 0.55 -0.51 4.44 4.52 3pviA1 PRO 52 HB2 -0.01 0.00 0.04 -0.04 2.28 2.27 3pviA1 PRO 52 HB3 -0.01 0.05 0.12 -0.04 2.02 2.13 3pviA1 PRO 52 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 3pviA1 PRO 52 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 3pviA1 PRO 52 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 3pviA1 PRO 52 HD3 -0.01 0.20 0.17 -0.04 3.65 3.96 3pviA1 GLY 53 H -0.01 0.13 0.19 -0.55 8.43 8.19 3pviA1 GLY 53 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 3pviA1 GLY 53 HA3 -0.01 0.09 0.49 -0.51 4.01 4.08 3pviA1 ARG 54 H -0.01 0.24 -0.20 -0.55 8.46 7.94 3pviA1 ARG 54 HA -0.01 0.05 0.50 -0.75 4.34 4.13 3pviA1 ARG 54 HB2 -0.01 -0.17 0.11 -0.04 1.90 1.78 3pviA1 ARG 54 HB3 -0.01 0.07 0.09 -0.04 1.80 1.91 3pviA1 ARG 54 HG2 -0.01 0.02 0.10 -0.04 1.67 1.73 3pviA1 ARG 54 HG3 -0.01 -0.05 -0.19 -0.04 1.67 1.37 3pviA1 ARG 54 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 3pviA1 ARG 54 HD3 -0.01 -0.05 0.06 -0.04 3.22 3.17 3pviA1 GLU 55 H -0.01 0.06 0.16 -0.55 8.60 8.26 3pviA1 GLU 55 HA -0.01 0.21 0.69 -0.75 4.29 4.43 3pviA1 GLU 55 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 3pviA1 GLU 55 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.97 3pviA1 GLU 55 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 3pviA1 GLU 55 HG3 -0.01 0.04 0.10 -0.04 2.34 2.43 3pviA1 GLY 56 H -0.02 0.02 -0.04 -0.55 8.43 7.85 3pviA1 GLY 56 HA2 -0.02 0.20 0.68 -0.51 4.01 4.37 3pviA1 GLY 56 HA3 -0.02 -0.04 0.36 -0.51 4.01 3.79 3pviA1 ASN 57 HD21 -0.02 -0.01 0.05 -0.04 7.03 7.00 3pviA1 ASN 57 HD22 -0.01 0.37 0.11 -0.04 7.74 8.16 3pviA1 ASN 57 H -0.05 0.15 0.16 -0.55 8.53 8.24 3pviA1 ASN 57 HA -0.03 0.25 0.78 -0.75 4.76 5.00 3pviA1 ASN 57 HB2 -0.07 0.03 0.21 -0.04 2.88 3.01 3pviA1 ASN 57 HB3 -0.05 0.01 0.24 -0.04 2.79 2.95 3pviA1 ASP 58 H -0.05 -0.11 -0.36 -0.55 8.40 7.33 3pviA1 ASP 58 HA -0.07 0.14 0.66 -0.75 4.63 4.61 3pviA1 ASP 58 HB2 -0.03 0.13 0.11 -0.04 2.71 2.89 3pviA1 ASP 58 HB3 -0.07 -0.07 0.11 -0.04 2.70 2.62 3pviA1 ALA 59 H 0.02 0.43 0.37 -0.55 8.40 8.67 3pviA1 ALA 59 HA 0.01 0.21 0.95 -0.75 4.34 4.76 3pviA1 ALA 59 HB3 -0.02 -0.02 -0.13 -0.04 1.41 1.20 3pviA1 VAL 60 H 0.03 0.57 0.37 -0.55 8.24 8.66 3pviA1 VAL 60 HA 0.23 0.38 0.96 -0.75 4.13 4.94 3pviA1 VAL 60 HB 0.07 -0.08 -0.15 -0.04 2.12 1.92 3pviA1 VAL 60 HG13 0.04 -0.02 -0.29 -0.04 0.97 0.65 3pviA1 VAL 60 HG23 0.03 0.03 -0.08 -0.04 0.95 0.90 3pviA1 ASP 61 H 0.21 0.29 0.17 -0.55 8.40 8.53 3pviA1 ASP 61 HA 0.02 0.30 0.88 -0.75 4.63 5.07 3pviA1 ASP 61 HB2 0.06 -0.06 0.21 -0.04 2.71 2.87 3pviA1 ASP 61 HB3 0.10 0.10 0.05 -0.04 2.70 2.91 3pviA1 ASN 62 HD21 0.01 0.03 0.04 -0.04 7.03 7.06 3pviA1 ASN 62 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71 3pviA1 ASN 62 H 0.03 0.20 0.16 -0.55 8.53 8.38 3pviA1 ASN 62 HA 0.02 0.15 0.38 -0.75 4.76 4.56 3pviA1 ASN 62 HB2 0.02 -0.04 0.15 -0.04 2.88 2.97 3pviA1 ASN 62 HB3 0.02 0.02 -0.09 -0.04 2.79 2.70 3pviA1 ALA 63 H 0.05 -0.00 -0.20 -0.55 8.40 7.70 3pviA1 ALA 63 HA 0.02 0.23 0.81 -0.75 4.34 4.65 3pviA1 ALA 63 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 3pviA1 GLY 64 H 0.05 0.36 -0.36 -0.55 8.43 7.94 3pviA1 GLY 64 HA2 0.03 0.08 0.23 -0.51 4.01 3.85 3pviA1 GLY 64 HA3 0.02 0.16 0.61 -0.51 4.01 4.30 3pviA1 GLN 65 HE21 -0.27 0.52 0.21 -0.04 6.97 7.39 3pviA1 GLN 65 HE22 -0.10 -0.01 0.13 -0.04 7.69 7.67 3pviA1 GLN 65 H 0.07 -0.08 -0.16 -0.55 8.47 7.75 3pviA1 GLN 65 HA -0.03 0.11 0.58 -0.75 4.36 4.26 3pviA1 GLN 65 HB2 -0.01 0.02 0.05 -0.04 2.15 2.17 3pviA1 GLN 65 HB3 0.07 -0.14 0.12 -0.04 2.02 2.02 3pviA1 GLN 65 HG2 -0.22 -0.06 0.00 -0.04 2.40 2.09 3pviA1 GLN 65 HG3 -0.57 0.17 -0.23 -0.04 2.39 1.72 3pviA1 GLU 66 H -0.07 0.10 0.23 -0.55 8.60 8.32 3pviA1 GLU 66 HA 0.08 0.30 0.80 -0.75 4.29 4.71 3pviA1 GLU 66 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.09 3pviA1 GLU 66 HB3 -0.02 -0.01 0.00 -0.04 1.99 1.93 3pviA1 GLU 66 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 3pviA1 GLU 66 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 3pviA1 TYR 67 H 0.13 0.51 0.39 -0.55 8.29 8.77 3pviA1 TYR 67 HA -0.01 0.33 0.85 -0.75 4.56 4.98 3pviA1 TYR 67 HB2 -0.04 -0.08 -0.08 -0.04 3.06 2.82 3pviA1 TYR 67 HB3 -0.04 -0.00 -0.11 -0.04 2.98 2.79 3pviA1 TYR 67 HD2 0.02 0.05 -0.27 -0.04 7.15 6.92 3pviA1 TYR 67 HE2 0.03 -0.08 -0.09 -0.04 6.85 6.67 3pviA1 GLU 68 H -0.17 0.50 0.26 -0.55 8.60 8.64 3pviA1 GLU 68 HA -0.29 0.04 0.78 -0.75 4.29 4.07 3pviA1 GLU 68 HB2 -0.63 0.04 0.01 -0.04 2.09 1.47 3pviA1 GLU 68 HB3 -1.54 0.04 0.10 -0.04 1.99 0.55 3pviA1 GLU 68 HG2 -2.09 -0.00 -0.09 -0.04 2.34 0.12 3pviA1 GLU 68 HG3 -1.15 -0.01 -0.33 -0.04 2.34 0.80 3pviA1 LEU 69 H -0.22 0.18 0.03 -0.55 8.37 7.81 3pviA1 LEU 69 HA -0.19 0.25 1.09 -0.75 4.35 4.75 3pviA1 LEU 69 HB2 -0.09 0.23 0.16 -0.04 1.64 1.90 3pviA1 LEU 69 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.48 3pviA1 LEU 69 HG -0.06 0.00 -0.03 -0.04 1.64 1.52 3pviA1 LEU 69 HD13 -0.06 0.00 -0.35 -0.04 0.93 0.48 3pviA1 LEU 69 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.72 3pviA1 LYS 70 H -0.22 0.58 0.37 -0.55 8.42 8.60 3pviA1 LYS 70 HA -0.01 0.16 0.93 -0.75 4.32 4.65 3pviA1 LYS 70 HB2 -0.39 -0.03 0.03 -0.04 1.87 1.43 3pviA1 LYS 70 HB3 0.20 -0.01 0.04 -0.04 1.79 1.98 3pviA1 LYS 70 HG2 -0.48 -0.05 -0.34 -0.04 1.46 0.55 3pviA1 LYS 70 HG3 0.05 0.02 -0.09 -0.04 1.46 1.39 3pviA1 LYS 70 HD2 0.05 -0.00 0.05 -0.04 1.69 1.75 3pviA1 LYS 70 HD3 -0.16 0.09 -0.10 -0.04 1.68 1.47 3pviA1 LYS 70 HE2 -0.48 -0.07 -0.08 -0.04 2.99 2.32 3pviA1 LYS 70 HE3 0.07 0.08 0.05 -0.04 2.99 3.15 3pviA1 SER 71 H 0.23 0.24 0.22 -0.55 8.46 8.60 3pviA1 SER 71 HA 0.44 0.27 0.98 -0.75 4.49 5.43 3pviA1 SER 71 HB2 0.11 -0.05 -0.08 -0.04 3.95 3.89 3pviA1 SER 71 HB3 0.25 0.01 0.01 -0.04 3.93 4.16 3pviA1 ILE 72 H 0.32 0.47 0.29 -0.55 8.25 8.78 3pviA1 ILE 72 HA -0.00 0.15 0.86 -0.75 4.18 4.43 3pviA1 ILE 72 HB -0.94 0.02 -0.27 -0.04 1.89 0.66 3pviA1 ILE 72 HG12 -0.17 -0.01 -0.27 -0.04 1.49 1.00 3pviA1 ILE 72 HG13 -0.20 0.03 -0.03 -0.04 1.21 0.97 3pviA1 ILE 72 HG23 -0.31 0.02 -0.10 -0.04 0.93 0.50 3pviA1 ILE 72 HD13 -0.43 -0.04 -0.48 -0.04 0.88 -0.11 3pviA1 ASN 73 HD21 -0.00 0.06 0.03 -0.04 7.03 7.08 3pviA1 ASN 73 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 3pviA1 ASN 73 H -0.02 0.22 0.12 -0.55 8.53 8.30 3pviA1 ASN 73 HA 0.08 0.20 0.75 -0.75 4.76 5.04 3pviA1 ASN 73 HB2 0.00 0.10 0.06 -0.04 2.88 3.01 3pviA1 ASN 73 HB3 -0.00 0.01 0.25 -0.04 2.79 3.01 3pviA1 ILE 74 H 0.04 0.71 0.29 -0.55 8.25 8.74 3pviA1 ILE 74 HA -0.04 0.36 0.58 -0.75 4.18 4.34 3pviA1 ILE 74 HB -0.00 0.01 0.09 -0.04 1.89 1.95 3pviA1 ILE 74 HG12 0.04 0.10 0.02 -0.04 1.49 1.60 3pviA1 ILE 74 HG13 0.03 -0.06 -0.03 -0.04 1.21 1.11 3pviA1 ILE 74 HG23 -0.04 0.01 0.01 -0.04 0.93 0.86 3pviA1 ILE 74 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 3pviA1 ASP 75 H 0.02 -0.02 -0.26 -0.55 8.40 7.59 3pviA1 ASP 75 HA 0.01 0.15 0.53 -0.75 4.63 4.57 3pviA1 ASP 75 HB2 0.02 -0.10 0.03 -0.04 2.71 2.62 3pviA1 ASP 75 HB3 0.01 0.07 0.06 -0.04 2.70 2.80 3pviA1 LEU 76 H -0.01 0.23 -0.27 -0.55 8.37 7.78 3pviA1 LEU 76 HA -0.00 0.24 1.00 -0.75 4.35 4.83 3pviA1 LEU 76 HB2 -0.01 0.04 0.12 -0.04 1.64 1.74 3pviA1 LEU 76 HB3 -0.01 -0.00 -0.00 -0.04 1.64 1.59 3pviA1 LEU 76 HG 0.00 -0.14 -0.12 -0.04 1.64 1.34 3pviA1 LEU 76 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.88 3pviA1 LEU 76 HD23 -0.00 0.05 -0.08 -0.04 0.89 0.82 3pviA1 THR 77 H -0.03 0.41 0.27 -0.55 8.28 8.38 3pviA1 THR 77 HA -0.02 0.21 0.77 -0.75 4.39 4.60 3pviA1 THR 77 HB -0.02 0.08 -0.12 -0.04 4.32 4.22 3pviA1 THR 77 HG23 -0.06 0.00 -0.06 -0.04 1.22 1.07 3pviA1 LYS 78 H -0.03 0.17 0.12 -0.55 8.42 8.14 3pviA1 LYS 78 HA -0.07 0.23 0.92 -0.75 4.32 4.65 3pviA1 LYS 78 HB2 -0.01 0.04 0.07 -0.04 1.87 1.94 3pviA1 LYS 78 HB3 -0.01 -0.11 0.21 -0.04 1.79 1.84 3pviA1 LYS 78 HG2 -0.01 0.03 -0.21 -0.04 1.46 1.22 3pviA1 LYS 78 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.41 3pviA1 LYS 78 HD2 -0.02 -0.10 0.03 -0.04 1.69 1.56 3pviA1 LYS 78 HD3 -0.03 0.14 -0.07 -0.04 1.68 1.68 3pviA1 LYS 78 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 3pviA1 LYS 78 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 3pviA1 GLY 79 H -0.06 0.18 -0.09 -0.55 8.43 7.92 3pviA1 GLY 79 HA2 0.02 0.16 0.80 -0.51 4.01 4.48 3pviA1 GLY 79 HA3 0.02 0.03 0.13 -0.51 4.01 3.69 3pviA1 PHE 80 H 0.29 0.66 0.14 -0.55 8.34 8.88 3pviA1 PHE 80 HA 0.12 0.03 0.49 -0.75 4.62 4.50 3pviA1 PHE 80 HB2 0.24 -0.02 0.11 -0.04 3.15 3.43 3pviA1 PHE 80 HB3 0.30 0.14 -0.07 -0.04 3.06 3.39 3pviA1 PHE 80 HD2 0.14 0.13 -0.17 -0.04 7.28 7.33 3pviA1 PHE 80 HE2 0.11 0.02 -0.20 -0.04 7.38 7.28 3pviA1 PHE 80 HZ 0.21 0.01 -0.31 -0.04 7.32 7.19 3pviA1 SER 81 H 0.19 0.10 0.17 -0.55 8.46 8.36 3pviA1 SER 81 HA 0.08 0.12 0.35 -0.75 4.49 4.29 3pviA1 SER 81 HB2 0.09 -0.01 0.08 -0.04 3.95 4.07 3pviA1 SER 81 HB3 0.05 -0.02 -0.08 -0.04 3.93 3.84 3pviA1 THR 82 H 0.05 0.06 -0.02 -0.55 8.28 7.83 3pviA1 THR 82 HA 0.19 0.20 0.87 -0.75 4.39 4.90 3pviA1 THR 82 HB 0.18 -0.04 -0.01 -0.04 4.32 4.41 3pviA1 THR 82 HG23 0.25 0.02 -0.23 -0.04 1.22 1.22 3pviA1 HIS 83 H 0.04 0.27 0.17 -0.55 8.41 8.35 3pviA1 HIS 83 HA 0.07 0.16 0.72 -0.75 4.63 4.83 3pviA1 HIS 83 HB2 0.12 0.10 -0.24 -0.04 3.26 3.20 3pviA1 HIS 83 HB3 -0.02 -0.04 -0.04 -0.04 3.20 3.05 3pviA1 HIS 83 HD2 0.04 0.08 -0.01 -0.04 6.97 7.03 3pviA1 HIS 83 HE1 0.07 0.08 -0.00 -0.04 7.75 7.85 3pviA1 HIS 84 H -0.14 0.21 0.13 -0.55 8.41 8.07 3pviA1 HIS 84 HA -0.10 0.04 0.47 -0.75 4.63 4.30 3pviA1 HIS 84 HB2 -0.07 -0.00 0.12 -0.04 3.26 3.27 3pviA1 HIS 84 HB3 0.07 0.03 0.05 -0.04 3.20 3.31 3pviA1 HIS 84 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.93 3pviA1 HIS 84 HE1 -0.06 0.02 0.01 -0.04 7.75 7.68 3pviA1 HIS 85 H 0.81 -0.00 -0.33 -0.55 8.41 8.34 3pviA1 HIS 85 HA 0.14 0.25 0.60 -0.75 4.63 4.87 3pviA1 HIS 85 HB2 0.21 -0.05 0.09 -0.04 3.26 3.47 3pviA1 HIS 85 HB3 0.08 0.02 0.07 -0.04 3.20 3.33 3pviA1 HIS 85 HD2 -0.08 -0.12 -0.21 -0.04 6.97 6.52 3pviA1 HIS 85 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.63 3pviA1 MET 86 H 0.03 0.65 0.04 -0.55 8.47 8.65 3pviA1 MET 86 HA -0.23 -0.03 0.44 -0.75 4.52 3.94 3pviA1 MET 86 HB2 -0.17 0.04 0.15 -0.04 2.15 2.13 3pviA1 MET 86 HB3 -0.16 0.00 0.17 -0.04 2.03 2.01 3pviA1 MET 86 HG2 -0.50 0.02 -0.05 -0.04 2.63 2.06 3pviA1 MET 86 HG3 -0.13 0.00 -0.20 -0.04 2.56 2.19 3pviA1 MET 86 HE3 -0.35 -0.00 -0.06 -0.04 2.10 1.66 3pviA1 ASN 87 HD21 -0.01 0.08 -0.11 -0.04 7.03 6.94 3pviA1 ASN 87 HD22 -0.10 -0.00 -0.02 -0.04 7.74 7.57 3pviA1 ASN 87 H -0.30 0.18 0.30 -0.55 8.53 8.17 3pviA1 ASN 87 HA -0.76 0.20 0.51 -0.75 4.76 3.96 3pviA1 ASN 87 HB2 -0.89 0.06 0.12 -0.04 2.88 2.13 3pviA1 ASN 87 HB3 -0.23 0.18 -0.11 -0.04 2.79 2.59 3pviA1 PRO 88 HA -0.31 0.05 0.40 -0.51 4.44 4.06 3pviA1 PRO 88 HB2 -0.47 0.05 0.03 -0.04 2.28 1.85 3pviA1 PRO 88 HB3 -0.29 0.07 0.09 -0.04 2.02 1.84 3pviA1 PRO 88 HG2 -1.13 0.11 0.06 -0.04 2.03 1.04 3pviA1 PRO 88 HG3 -0.65 0.05 0.07 -0.04 2.03 1.46 3pviA1 PRO 88 HD2 -1.66 0.14 0.17 -0.04 3.68 2.29 3pviA1 PRO 88 HD3 -2.32 0.18 0.19 -0.04 3.65 1.65 3pviA1 VAL 89 H -0.36 0.12 -0.26 -0.55 8.24 7.20 3pviA1 VAL 89 HA -0.18 0.14 0.52 -0.75 4.13 3.85 3pviA1 VAL 89 HB -0.20 -0.02 0.07 -0.04 2.12 1.93 3pviA1 VAL 89 HG13 -0.12 0.02 -0.09 -0.04 0.97 0.74 3pviA1 VAL 89 HG23 -0.13 0.02 0.01 -0.04 0.95 0.80 3pviA1 ILE 90 H -0.32 0.12 -0.07 -0.55 8.25 7.43 3pviA1 ILE 90 HA -0.36 0.10 0.38 -0.75 4.18 3.55 3pviA1 ILE 90 HB -0.41 -0.07 0.21 -0.04 1.89 1.57 3pviA1 ILE 90 HG12 -0.41 -0.02 0.10 -0.04 1.49 1.12 3pviA1 ILE 90 HG13 -1.04 0.04 -0.00 -0.04 1.21 0.16 3pviA1 ILE 90 HG23 -0.61 0.00 -0.13 -0.04 0.93 0.15 3pviA1 ILE 90 HD13 -0.32 0.01 -0.03 -0.04 0.88 0.50 3pviA1 ILE 91 H -0.28 0.40 -0.08 -0.55 8.25 7.75 3pviA1 ILE 91 HA -0.22 0.03 0.36 -0.75 4.18 3.60 3pviA1 ILE 91 HB -0.14 0.08 0.05 -0.04 1.89 1.84 3pviA1 ILE 91 HG12 0.40 -0.01 -0.04 -0.04 1.49 1.81 3pviA1 ILE 91 HG13 -0.04 0.02 -0.03 -0.04 1.21 1.11 3pviA1 ILE 91 HG23 -0.20 0.01 -0.08 -0.04 0.93 0.62 3pviA1 ILE 91 HD13 0.16 0.01 -0.15 -0.04 0.88 0.86 3pviA1 ALA 92 H -0.20 0.41 -0.36 -0.55 8.40 7.70 3pviA1 ALA 92 HA -0.11 -0.02 0.35 -0.75 4.34 3.80 3pviA1 ALA 92 HB3 -0.11 0.05 0.11 -0.04 1.41 1.43 3pviA1 LYS 93 H -0.21 0.36 -0.29 -0.55 8.42 7.72 3pviA1 LYS 93 HA -0.04 0.03 0.44 -0.75 4.32 4.00 3pviA1 LYS 93 HB2 -0.25 0.17 0.15 -0.04 1.87 1.90 3pviA1 LYS 93 HB3 -0.04 -0.06 0.06 -0.04 1.79 1.71 3pviA1 LYS 93 HG2 -0.07 -0.02 0.03 -0.04 1.46 1.35 3pviA1 LYS 93 HG3 -0.15 0.14 0.08 -0.04 1.46 1.49 3pviA1 LYS 93 HD2 -0.14 -0.03 0.03 -0.04 1.69 1.50 3pviA1 LYS 93 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 3pviA1 LYS 93 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.88 3pviA1 LYS 93 HE3 -0.10 -0.01 -0.06 -0.04 2.99 2.78 3pviA1 TYR 94 H -0.08 0.30 -0.33 -0.55 8.29 7.62 3pviA1 TYR 94 HA 0.17 0.06 0.41 -0.75 4.56 4.45 3pviA1 TYR 94 HB2 -0.11 0.12 0.14 -0.04 3.06 3.17 3pviA1 TYR 94 HB3 0.63 -0.03 -0.09 -0.04 2.98 3.44 3pviA1 TYR 94 HD2 0.30 -0.01 -0.14 -0.04 7.15 7.26 3pviA1 TYR 94 HE2 0.16 -0.04 -0.11 -0.04 6.85 6.81 3pviA1 ARG 95 H -0.08 0.46 0.03 -0.55 8.46 8.32 3pviA1 ARG 95 HA 0.03 -0.03 0.31 -0.75 4.34 3.89 3pviA1 ARG 95 HB2 -0.03 0.10 0.08 -0.04 1.90 2.00 3pviA1 ARG 95 HB3 0.02 -0.03 -0.07 -0.04 1.80 1.67 3pviA1 ARG 95 HG2 -0.21 -0.07 -0.01 -0.04 1.67 1.34 3pviA1 ARG 95 HG3 -0.27 0.15 -0.09 -0.04 1.67 1.43 3pviA1 ARG 95 HD2 -0.05 0.03 -0.03 -0.04 3.22 3.13 3pviA1 ARG 95 HD3 -0.01 -0.02 -0.04 -0.04 3.22 3.11 3pviA1 GLN 96 HE21 0.05 0.07 0.07 -0.04 6.97 7.11 3pviA1 GLN 96 HE22 0.03 -0.04 0.05 -0.04 7.69 7.69 3pviA1 GLN 96 H 0.07 0.19 -0.21 -0.55 8.47 7.98 3pviA1 GLN 96 HA 0.08 0.18 0.94 -0.75 4.36 4.81 3pviA1 GLN 96 HB2 0.03 0.03 0.07 -0.04 2.15 2.25 3pviA1 GLN 96 HB3 0.03 -0.00 0.12 -0.04 2.02 2.12 3pviA1 GLN 96 HG2 0.04 -0.03 -0.13 -0.04 2.40 2.24 3pviA1 GLN 96 HG3 0.02 -0.01 -0.00 -0.04 2.39 2.36 3pviA1 VAL 97 H 0.19 0.42 -0.10 -0.55 8.24 8.20 3pviA1 VAL 97 HA 0.01 0.23 1.14 -0.75 4.13 4.75 3pviA1 VAL 97 HB -0.05 0.21 0.01 -0.04 2.12 2.26 3pviA1 VAL 97 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.74 3pviA1 VAL 97 HG23 0.08 -0.00 -0.05 -0.04 0.95 0.94 3pviA1 PRO 98 HA 0.24 0.07 0.71 -0.51 4.44 4.95 3pviA1 PRO 98 HB2 0.22 0.04 0.05 -0.04 2.28 2.54 3pviA1 PRO 98 HB3 0.09 -0.09 0.17 -0.04 2.02 2.15 3pviA1 PRO 98 HG2 -0.60 0.02 0.09 -0.04 2.03 1.49 3pviA1 PRO 98 HG3 -0.23 -0.02 0.09 -0.04 2.03 1.82 3pviA1 PRO 98 HD2 -0.28 0.34 0.39 -0.04 3.68 4.10 3pviA1 PRO 98 HD3 -0.08 0.11 0.24 -0.04 3.65 3.87 3pviA1 TRP 99 H 0.40 0.51 0.34 -0.55 7.97 8.68 3pviA1 TRP 99 HA -0.03 0.20 1.08 -0.75 4.62 5.11 3pviA1 TRP 99 HB2 0.04 -0.08 0.06 -0.04 3.23 3.20 3pviA1 TRP 99 HB3 -0.63 0.00 -0.04 -0.04 3.23 2.52 3pviA1 TRP 99 HD1 0.04 0.11 -0.55 -0.04 7.22 6.78 3pviA1 TRP 99 HE1 0.12 0.17 -0.06 -0.04 10.20 10.38 3pviA1 TRP 99 HE3 -0.82 -0.02 -0.13 -0.04 7.59 6.58 3pviA1 TRP 99 HZ2 -0.97 -0.03 -0.08 -0.04 7.44 6.31 3pviA1 TRP 99 HZ3 -0.09 0.02 -0.10 -0.04 7.13 6.92 3pviA1 TRP 99 HH2 -0.55 -0.04 -0.09 -0.04 7.19 6.46 3pviA1 ILE 100 H -0.06 0.68 0.32 -0.55 8.25 8.64 3pviA1 ILE 100 HA 0.15 0.26 1.00 -0.75 4.18 4.84 3pviA1 ILE 100 HB -0.04 -0.03 0.11 -0.04 1.89 1.90 3pviA1 ILE 100 HG12 0.14 -0.04 -0.30 -0.04 1.49 1.26 3pviA1 ILE 100 HG13 -0.18 0.01 -0.15 -0.04 1.21 0.85 3pviA1 ILE 100 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.73 3pviA1 ILE 100 HD13 0.01 0.02 -0.12 -0.04 0.88 0.75 3pviA1 PHE 101 H 0.35 0.67 0.29 -0.55 8.34 9.09 3pviA1 PHE 101 HA -0.01 0.21 0.97 -0.75 4.62 5.03 3pviA1 PHE 101 HB2 0.01 -0.03 0.08 -0.04 3.15 3.17 3pviA1 PHE 101 HB3 -0.31 -0.01 -0.14 -0.04 3.06 2.55 3pviA1 PHE 101 HD2 -1.08 0.03 -0.17 -0.04 7.28 6.03 3pviA1 PHE 101 HE2 -0.15 0.01 -0.12 -0.04 7.38 7.07 3pviA1 PHE 101 HZ -0.28 0.01 -0.11 -0.04 7.32 6.89 3pviA1 ALA 102 H 0.31 0.60 0.35 -0.55 8.40 9.11 3pviA1 ALA 102 HA 0.19 0.21 1.03 -0.75 4.34 5.02 3pviA1 ALA 102 HB3 0.16 0.00 0.07 -0.04 1.41 1.60 3pviA1 ILE 103 H 0.10 0.65 0.37 -0.55 8.25 8.81 3pviA1 ILE 103 HA 0.20 0.15 1.00 -0.75 4.18 4.78 3pviA1 ILE 103 HB 0.14 -0.06 0.13 -0.04 1.89 2.06 3pviA1 ILE 103 HG12 0.30 0.00 -0.16 -0.04 1.49 1.59 3pviA1 ILE 103 HG13 0.39 0.00 -0.36 -0.04 1.21 1.20 3pviA1 ILE 103 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.84 3pviA1 ILE 103 HD13 0.22 0.00 -0.13 -0.04 0.88 0.92 3pviA1 TYR 104 H 0.22 0.60 0.38 -0.55 8.29 8.93 3pviA1 TYR 104 HA 0.06 0.25 1.00 -0.75 4.56 5.11 3pviA1 TYR 104 HB2 0.04 0.06 -0.07 -0.04 3.06 3.05 3pviA1 TYR 104 HB3 0.03 -0.02 -0.58 -0.04 2.98 2.37 3pviA1 TYR 104 HD2 0.06 -0.01 -0.61 -0.04 7.15 6.55 3pviA1 TYR 104 HE2 0.04 0.04 -0.10 -0.04 6.85 6.79 3pviA1 ARG 105 H 0.16 0.76 -0.03 -0.55 8.46 8.80 3pviA1 ARG 105 HA 0.07 0.01 0.74 -0.75 4.34 4.40 3pviA1 ARG 105 HB2 0.06 0.11 0.21 -0.04 1.90 2.24 3pviA1 ARG 105 HB3 0.04 0.00 0.13 -0.04 1.80 1.93 3pviA1 ARG 105 HG2 0.05 -0.04 -0.21 -0.04 1.67 1.42 3pviA1 ARG 105 HG3 0.04 0.08 -0.06 -0.04 1.67 1.69 3pviA1 ARG 105 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.15 3pviA1 ARG 105 HD3 0.02 0.03 -0.07 -0.04 3.22 3.17 3pviA1 GLY 106 H 0.07 0.08 -0.11 -0.55 8.43 7.92 3pviA1 GLY 106 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 3pviA1 GLY 106 HA3 0.03 0.09 0.37 -0.51 4.01 3.99 3pviA1 ILE 107 H 0.06 0.25 0.39 -0.55 8.25 8.39 3pviA1 ILE 107 HA -0.03 0.19 0.84 -0.75 4.18 4.43 3pviA1 ILE 107 HB 0.00 -0.05 -0.03 -0.04 1.89 1.77 3pviA1 ILE 107 HG12 -0.04 0.01 0.05 -0.04 1.49 1.46 3pviA1 ILE 107 HG13 -0.04 -0.00 -0.06 -0.04 1.21 1.06 3pviA1 ILE 107 HG23 0.01 0.00 -0.15 -0.04 0.93 0.76 3pviA1 ILE 107 HD13 -0.04 0.00 -0.05 -0.04 0.88 0.75 3pviA1 ALA 108 H 0.11 0.26 0.17 -0.55 8.40 8.40 3pviA1 ALA 108 HA 0.12 0.12 0.68 -0.75 4.34 4.51 3pviA1 ALA 108 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 3pviA1 ILE 109 H 0.10 0.16 0.19 -0.55 8.25 8.15 3pviA1 ILE 109 HA -0.65 0.05 0.52 -0.75 4.18 3.34 3pviA1 ILE 109 HB -0.19 0.02 0.08 -0.04 1.89 1.75 3pviA1 ILE 109 HG12 -0.13 -0.02 -0.14 -0.04 1.49 1.15 3pviA1 ILE 109 HG13 -0.79 0.00 0.03 -0.04 1.21 0.41 3pviA1 ILE 109 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 3pviA1 ILE 109 HD13 -0.23 0.01 -0.11 -0.04 0.88 0.51 3pviA1 GLU 110 H -0.16 0.56 0.44 -0.55 8.60 8.90 3pviA1 GLU 110 HA 0.02 0.22 0.99 -0.75 4.29 4.76 3pviA1 GLU 110 HB2 0.01 -0.04 -0.06 -0.04 2.09 1.96 3pviA1 GLU 110 HB3 0.03 -0.03 -0.00 -0.04 1.99 1.94 3pviA1 GLU 110 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 3pviA1 GLU 110 HG3 0.02 -0.05 -0.06 -0.04 2.34 2.21 3pviA1 ALA 111 H 0.01 0.26 0.36 -0.55 8.40 8.49 3pviA1 ALA 111 HA 0.12 0.11 0.55 -0.75 4.34 4.37 3pviA1 ALA 111 HB3 0.08 0.03 -0.05 -0.04 1.41 1.44 3pviA1 ILE 112 H -0.01 0.09 0.22 -0.55 8.25 8.01 3pviA1 ILE 112 HA 0.16 0.31 0.92 -0.75 4.18 4.83 3pviA1 ILE 112 HB 0.06 -0.08 -0.02 -0.04 1.89 1.81 3pviA1 ILE 112 HG12 0.00 0.04 -0.07 -0.04 1.49 1.43 3pviA1 ILE 112 HG13 0.06 -0.14 -0.46 -0.04 1.21 0.62 3pviA1 ILE 112 HG23 0.05 0.03 -0.17 -0.04 0.93 0.81 3pviA1 ILE 112 HD13 -0.18 0.03 -0.10 -0.04 0.88 0.59 3pviA1 TYR 113 H 0.33 0.63 0.30 -0.55 8.29 8.99 3pviA1 TYR 113 HA 0.09 0.20 0.95 -0.75 4.56 5.05 3pviA1 TYR 113 HB2 0.12 -0.04 -0.02 -0.04 3.06 3.08 3pviA1 TYR 113 HB3 0.08 0.07 -0.14 -0.04 2.98 2.94 3pviA1 TYR 113 HD2 0.07 -0.01 -0.39 -0.04 7.15 6.77 3pviA1 TYR 113 HE2 0.02 0.06 -0.09 -0.04 6.85 6.79 3pviA1 ARG 114 H 0.19 0.59 0.30 -0.55 8.46 8.99 3pviA1 ARG 114 HA 0.24 0.32 1.12 -0.75 4.34 5.26 3pviA1 ARG 114 HB2 0.12 -0.01 0.01 -0.04 1.90 1.98 3pviA1 ARG 114 HB3 0.13 0.01 0.18 -0.04 1.80 2.07 3pviA1 ARG 114 HG2 0.18 -0.06 -0.28 -0.04 1.67 1.47 3pviA1 ARG 114 HG3 0.24 0.08 -0.03 -0.04 1.67 1.92 3pviA1 ARG 114 HD2 0.16 0.01 -0.06 -0.04 3.22 3.29 3pviA1 ARG 114 HD3 0.12 -0.01 -0.04 -0.04 3.22 3.25 3pviA1 LEU 115 H 0.30 0.73 0.34 -0.55 8.37 9.20 3pviA1 LEU 115 HA 0.13 0.17 0.94 -0.75 4.35 4.84 3pviA1 LEU 115 HB2 0.36 -0.02 0.05 -0.04 1.64 1.99 3pviA1 LEU 115 HB3 0.08 0.05 -0.09 -0.04 1.64 1.64 3pviA1 LEU 115 HG 0.05 0.08 -0.08 -0.04 1.64 1.65 3pviA1 LEU 115 HD13 0.04 -0.00 -0.26 -0.04 0.93 0.67 3pviA1 LEU 115 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.67 3pviA1 GLU 116 H 0.07 0.15 0.13 -0.55 8.60 8.40 3pviA1 GLU 116 HA 0.10 0.24 0.81 -0.75 4.29 4.69 3pviA1 GLU 116 HB2 0.05 -0.09 0.08 -0.04 2.09 2.09 3pviA1 GLU 116 HB3 0.05 0.05 0.13 -0.04 1.99 2.19 3pviA1 GLU 116 HG2 0.08 -0.01 -0.05 -0.04 2.34 2.32 3pviA1 GLU 116 HG3 0.06 0.03 0.02 -0.04 2.34 2.40 3pviA1 PRO 117 HA 0.09 0.12 0.34 -0.51 4.44 4.48 3pviA1 PRO 117 HB2 0.07 -0.09 0.08 -0.04 2.28 2.30 3pviA1 PRO 117 HB3 0.14 0.29 0.12 -0.04 2.02 2.53 3pviA1 PRO 117 HG2 0.07 0.09 -0.05 -0.04 2.03 2.10 3pviA1 PRO 117 HG3 0.14 0.21 -0.31 -0.04 2.03 2.03 3pviA1 PRO 117 HD2 0.06 0.05 0.16 -0.04 3.68 3.90 3pviA1 PRO 117 HD3 0.09 0.15 0.11 -0.04 3.65 3.95 3pviA1 LYS 118 H 0.03 0.14 -0.19 -0.55 8.42 7.85 3pviA1 LYS 118 HA 0.01 0.06 0.37 -0.75 4.32 4.00 3pviA1 LYS 118 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 3pviA1 LYS 118 HB3 0.01 0.06 -0.06 -0.04 1.79 1.76 3pviA1 LYS 118 HG2 0.02 0.00 0.05 -0.04 1.46 1.49 3pviA1 LYS 118 HG3 0.01 0.03 0.02 -0.04 1.46 1.49 3pviA1 LYS 118 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 3pviA1 LYS 118 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3pviA1 LYS 118 HE2 -0.00 -0.04 0.20 -0.04 2.99 3.11 3pviA1 LYS 118 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 3pviA1 ASP 119 H -0.01 0.29 -0.32 -0.55 8.40 7.80 3pviA1 ASP 119 HA -0.06 0.16 0.78 -0.75 4.63 4.76 3pviA1 ASP 119 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 3pviA1 ASP 119 HB3 -0.05 0.01 0.12 -0.04 2.70 2.74 3pviA1 LEU 120 H -0.16 0.50 -0.29 -0.55 8.37 7.86 3pviA1 LEU 120 HA -0.31 0.13 0.85 -0.75 4.35 4.26 3pviA1 LEU 120 HB2 -0.46 0.17 0.01 -0.04 1.64 1.32 3pviA1 LEU 120 HB3 -1.16 -0.09 0.02 -0.04 1.64 0.37 3pviA1 LEU 120 HG -0.25 -0.02 -0.35 -0.04 1.64 0.98 3pviA1 LEU 120 HD13 -0.82 0.01 -0.17 -0.04 0.93 -0.09 3pviA1 LEU 120 HD23 -0.50 -0.01 -0.05 -0.04 0.89 0.28 3pviA1 GLU 121 H -0.19 0.35 -0.05 -0.55 8.60 8.17 3pviA1 GLU 121 HA -0.20 0.01 0.36 -0.75 4.29 3.71 3pviA1 GLU 121 HB2 -0.05 0.17 0.15 -0.04 2.09 2.32 3pviA1 GLU 121 HB3 -0.04 -0.00 -0.06 -0.04 1.99 1.84 3pviA1 GLU 121 HG2 0.10 0.05 0.02 -0.04 2.34 2.48 3pviA1 GLU 121 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 3pviA1 PHE 122 H -0.08 0.19 -0.41 -0.55 8.34 7.49 3pviA1 PHE 122 HA -0.27 0.06 0.35 -0.75 4.62 4.02 3pviA1 PHE 122 HB2 -0.21 0.04 0.04 -0.04 3.15 2.99 3pviA1 PHE 122 HB3 -0.38 0.03 0.01 -0.04 3.06 2.68 3pviA1 PHE 122 HD2 -0.86 0.00 -0.07 -0.04 7.28 6.32 3pviA1 PHE 122 HE2 -0.46 0.00 -0.03 -0.04 7.38 6.85 3pviA1 PHE 122 HZ -0.20 0.01 -0.02 -0.04 7.32 7.06 3pviA1 TYR 123 H -0.46 0.31 -0.24 -0.55 8.29 7.36 3pviA1 TYR 123 HA -1.00 0.06 0.53 -0.75 4.56 3.39 3pviA1 TYR 123 HB2 -0.92 0.13 0.12 -0.04 3.06 2.35 3pviA1 TYR 123 HB3 -1.86 -0.01 -0.03 -0.04 2.98 1.04 3pviA1 TYR 123 HD2 -0.52 0.01 0.00 -0.04 7.15 6.61 3pviA1 TYR 123 HE2 -0.92 0.02 0.01 -0.04 6.85 5.92 3pviA1 TYR 124 H -0.64 0.42 -0.06 -0.55 8.29 7.46 3pviA1 TYR 124 HA -0.20 -0.01 0.26 -0.75 4.56 3.87 3pviA1 TYR 124 HB2 -0.12 0.06 0.09 -0.04 3.06 3.05 3pviA1 TYR 124 HB3 -0.02 -0.03 0.00 -0.04 2.98 2.89 3pviA1 TYR 124 HD2 -0.05 -0.05 -0.10 -0.04 7.15 6.91 3pviA1 TYR 124 HE2 0.07 0.06 -0.09 -0.04 6.85 6.85 3pviA1 ASP 125 H -0.20 0.60 -0.22 -0.55 8.40 8.03 3pviA1 ASP 125 HA -0.02 0.01 0.45 -0.75 4.63 4.32 3pviA1 ASP 125 HB2 -0.24 0.13 0.09 -0.04 2.71 2.66 3pviA1 ASP 125 HB3 -0.10 -0.04 -0.01 -0.04 2.70 2.51 3pviA1 LYS 126 H -0.52 0.44 -0.14 -0.55 8.42 7.65 3pviA1 LYS 126 HA -0.19 0.02 0.46 -0.75 4.32 3.85 3pviA1 LYS 126 HB2 -0.81 0.10 0.17 -0.04 1.87 1.28 3pviA1 LYS 126 HB3 -0.65 0.08 0.20 -0.04 1.79 1.37 3pviA1 LYS 126 HG2 0.01 -0.05 -0.13 -0.04 1.46 1.25 3pviA1 LYS 126 HG3 -0.20 -0.02 0.04 -0.04 1.46 1.24 3pviA1 LYS 126 HD2 0.07 0.01 -0.04 -0.04 1.69 1.70 3pviA1 LYS 126 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.66 3pviA1 LYS 126 HE2 -1.02 0.05 -0.03 -0.04 2.99 1.95 3pviA1 LYS 126 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.83 3pviA1 TRP 127 H -0.25 0.65 -0.11 -0.55 7.97 7.71 3pviA1 TRP 127 HA 0.06 0.03 0.37 -0.75 4.62 4.32 3pviA1 TRP 127 HB2 0.08 0.09 0.05 -0.04 3.23 3.41 3pviA1 TRP 127 HB3 0.06 -0.08 -0.05 -0.04 3.23 3.12 3pviA1 TRP 127 HD1 0.07 -0.04 -0.14 -0.04 7.22 7.08 3pviA1 TRP 127 HE1 0.18 0.01 -0.10 -0.04 10.20 10.25 3pviA1 TRP 127 HE3 0.25 -0.03 -0.12 -0.04 7.59 7.64 3pviA1 TRP 127 HZ2 -0.06 0.05 -0.27 -0.04 7.44 7.12 3pviA1 TRP 127 HZ3 0.51 0.00 -0.13 -0.04 7.13 7.47 3pviA1 TRP 127 HH2 0.04 0.02 -0.14 -0.04 7.19 7.06 3pviA1 GLU 128 H 0.16 0.50 -0.17 -0.55 8.60 8.54 3pviA1 GLU 128 HA 0.11 -0.02 0.45 -0.75 4.29 4.08 3pviA1 GLU 128 HB2 0.10 0.15 0.14 -0.04 2.09 2.45 3pviA1 GLU 128 HB3 0.16 0.07 0.07 -0.04 1.99 2.25 3pviA1 GLU 128 HG2 0.40 0.00 -0.01 -0.04 2.34 2.69 3pviA1 GLU 128 HG3 -0.04 -0.08 0.07 -0.04 2.34 2.26 3pviA1 ARG 129 H 0.13 0.48 -0.25 -0.55 8.46 8.27 3pviA1 ARG 129 HA 0.25 -0.00 0.41 -0.75 4.34 4.24 3pviA1 ARG 129 HB2 0.05 0.27 0.21 -0.04 1.90 2.38 3pviA1 ARG 129 HB3 0.07 0.06 0.11 -0.04 1.80 2.00 3pviA1 ARG 129 HG2 0.06 -0.03 -0.00 -0.04 1.67 1.66 3pviA1 ARG 129 HG3 0.08 -0.04 0.07 -0.04 1.67 1.73 3pviA1 ARG 129 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 3pviA1 ARG 129 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 3pviA1 LYS 130 H 0.18 0.49 -0.11 -0.55 8.42 8.42 3pviA1 LYS 130 HA 0.11 0.02 0.42 -0.75 4.32 4.13 3pviA1 LYS 130 HB2 0.14 0.02 0.10 -0.04 1.87 2.09 3pviA1 LYS 130 HB3 0.20 0.06 0.12 -0.04 1.79 2.13 3pviA1 LYS 130 HG2 0.10 0.02 -0.23 -0.04 1.46 1.32 3pviA1 LYS 130 HG3 0.08 -0.03 0.02 -0.04 1.46 1.50 3pviA1 LYS 130 HD2 0.11 -0.01 -0.02 -0.04 1.69 1.73 3pviA1 LYS 130 HD3 0.12 -0.01 -0.05 -0.04 1.68 1.70 3pviA1 LYS 130 HE2 0.06 0.03 -0.05 -0.04 2.99 2.99 3pviA1 LYS 130 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.98 3pviA1 TRP 131 H 0.30 0.50 -0.16 -0.55 7.97 8.06 3pviA1 TRP 131 HA -0.03 0.11 0.31 -0.75 4.62 4.25 3pviA1 TRP 131 HB2 -0.08 0.06 0.11 -0.04 3.23 3.28 3pviA1 TRP 131 HB3 -0.29 0.08 0.12 -0.04 3.23 3.10 3pviA1 TRP 131 HD1 -0.07 0.21 -0.11 -0.04 7.22 7.21 3pviA1 TRP 131 HE1 -0.06 0.04 -0.36 -0.04 10.20 9.78 3pviA1 TRP 131 HE3 -1.35 0.09 -0.09 -0.04 7.59 6.20 3pviA1 TRP 131 HZ2 -0.09 0.05 -0.01 -0.04 7.44 7.35 3pviA1 TRP 131 HZ3 -0.82 0.01 -0.02 -0.04 7.13 6.26 3pviA1 TRP 131 HH2 -0.29 0.01 -0.00 -0.04 7.19 6.87 3pviA1 TYR 132 H 0.22 0.44 -0.27 -0.55 8.29 8.14 3pviA1 TYR 132 HA -0.19 -0.01 0.51 -0.75 4.56 4.12 3pviA1 TYR 132 HB2 0.09 0.12 0.21 -0.04 3.06 3.44 3pviA1 TYR 132 HB3 0.05 -0.03 0.07 -0.04 2.98 3.03 3pviA1 TYR 132 HD2 0.11 0.07 0.01 -0.04 7.15 7.30 3pviA1 TYR 132 HE2 0.16 -0.03 -0.02 -0.04 6.85 6.92 3pviA1 SER 133 H 0.16 0.48 0.01 -0.55 8.46 8.56 3pviA1 SER 133 HA 0.06 -0.03 0.26 -0.75 4.49 4.03 3pviA1 SER 133 HB2 0.06 0.09 0.15 -0.04 3.95 4.21 3pviA1 SER 133 HB3 0.04 -0.07 0.06 -0.04 3.93 3.93 3pviA1 ASP 134 H -0.02 0.48 -0.31 -0.55 8.40 8.00 3pviA1 ASP 134 HA -0.02 0.13 0.74 -0.75 4.63 4.72 3pviA1 ASP 134 HB2 -0.05 0.05 0.08 -0.04 2.71 2.75 3pviA1 ASP 134 HB3 -0.03 -0.05 0.17 -0.04 2.70 2.75 3pviA1 GLY 135 H -0.06 0.61 -0.22 -0.55 8.43 8.21 3pviA1 GLY 135 HA2 -0.11 0.01 0.31 -0.51 4.01 3.71 3pviA1 GLY 135 HA3 -0.11 0.06 0.61 -0.51 4.01 4.06 3pviA1 HIS 136 H -0.45 0.49 0.14 -0.55 8.41 8.05 3pviA1 HIS 136 HA -2.46 0.02 0.25 -0.75 4.63 1.69 3pviA1 HIS 136 HB2 -0.37 0.29 0.31 -0.04 3.26 3.46 3pviA1 HIS 136 HB3 -0.50 -0.10 0.22 -0.04 3.20 2.78 3pviA1 HIS 136 HD2 0.01 -0.04 0.00 -0.04 6.97 6.91 3pviA1 HIS 136 HE1 0.08 -0.01 -0.00 -0.04 7.75 7.77 3pviA1 LYS 137 H -0.36 0.14 -0.20 -0.55 8.42 7.44 3pviA1 LYS 137 HA 0.01 0.08 0.66 -0.75 4.32 4.33 3pviA1 LYS 137 HB2 -0.06 0.17 -0.04 -0.04 1.87 1.90 3pviA1 LYS 137 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.70 3pviA1 LYS 137 HG2 0.05 0.04 -0.00 -0.04 1.46 1.51 3pviA1 LYS 137 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 3pviA1 LYS 137 HD2 0.03 0.02 -0.04 -0.04 1.69 1.65 3pviA1 LYS 137 HD3 0.02 -0.06 0.00 -0.04 1.68 1.61 3pviA1 LYS 137 HE2 -0.01 0.03 0.04 -0.04 2.99 3.00 3pviA1 LYS 137 HE3 0.01 -0.07 0.01 -0.04 2.99 2.90 3pviA1 ASP 138 H 0.19 0.09 0.10 -0.55 8.40 8.24 3pviA1 ASP 138 HA 0.36 0.17 0.41 -0.75 4.63 4.81 3pviA1 ASP 138 HB2 0.20 -0.03 0.05 -0.04 2.71 2.88 3pviA1 ASP 138 HB3 0.17 -0.08 -0.16 -0.04 2.70 2.58 3pviA1 ILE 139 H 0.10 0.45 0.25 -0.55 8.25 8.50 3pviA1 ILE 139 HA 0.04 0.17 0.67 -0.75 4.18 4.31 3pviA1 ILE 139 HB -0.10 -0.12 0.07 -0.04 1.89 1.69 3pviA1 ILE 139 HG12 0.11 0.06 -0.07 -0.04 1.49 1.55 3pviA1 ILE 139 HG13 0.17 0.08 0.04 -0.04 1.21 1.46 3pviA1 ILE 139 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 3pviA1 ILE 139 HD13 0.11 -0.00 0.01 -0.04 0.88 0.96 3pviA1 ASN 140 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 3pviA1 ASN 140 HD22 -0.08 -0.04 0.01 -0.04 7.74 7.58 3pviA1 ASN 140 H -0.02 0.17 0.08 -0.55 8.53 8.21 3pviA1 ASN 140 HA -0.07 0.30 0.60 -0.75 4.76 4.83 3pviA1 ASN 140 HB2 -0.03 0.04 0.10 -0.04 2.88 2.95 3pviA1 ASN 140 HB3 -0.05 -0.03 0.20 -0.04 2.79 2.87 3pviA1 ASN 141 HD21 -0.10 0.05 -0.05 -0.04 7.03 6.90 3pviA1 ASN 141 HD22 -0.03 -0.05 -0.04 -0.04 7.74 7.58 3pviA1 ASN 141 H -0.07 0.39 0.32 -0.55 8.53 8.62 3pviA1 ASN 141 HA -0.09 0.02 0.36 -0.75 4.76 4.30 3pviA1 ASN 141 HB2 -0.19 -0.06 -0.17 -0.04 2.88 2.42 3pviA1 ASN 141 HB3 -0.14 0.11 -0.12 -0.04 2.79 2.61 3pviA1 PRO 142 HA -0.02 0.08 0.48 -0.51 4.44 4.48 3pviA1 PRO 142 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 3pviA1 PRO 142 HB3 -0.11 0.03 -0.00 -0.04 2.02 1.90 3pviA1 PRO 142 HG2 -1.04 -0.01 -0.01 -0.04 2.03 0.94 3pviA1 PRO 142 HG3 -1.01 0.02 -0.03 -0.04 2.03 0.97 3pviA1 PRO 142 HD2 -0.29 0.04 0.15 -0.04 3.68 3.54 3pviA1 PRO 142 HD3 -0.22 0.09 -0.32 -0.04 3.65 3.16 3pviA1 LYS 143 H 0.09 0.08 0.12 -0.55 8.42 8.15 3pviA1 LYS 143 HA 0.10 0.39 0.83 -0.75 4.32 4.89 3pviA1 LYS 143 HB2 0.07 -0.06 -0.08 -0.04 1.87 1.76 3pviA1 LYS 143 HB3 0.08 -0.11 -0.25 -0.04 1.79 1.47 3pviA1 LYS 143 HG2 0.03 0.03 -0.04 -0.04 1.46 1.44 3pviA1 LYS 143 HG3 0.03 -0.06 -0.11 -0.04 1.46 1.27 3pviA1 LYS 143 HD2 0.06 0.02 -0.65 -0.04 1.69 1.08 3pviA1 LYS 143 HD3 0.03 0.06 -0.46 -0.04 1.68 1.27 3pviA1 LYS 143 HE2 0.00 -0.05 -0.09 -0.04 2.99 2.80 3pviA1 LYS 143 HE3 -0.00 -0.10 -0.11 -0.04 2.99 2.74 3pviA1 ILE 144 H 0.16 0.49 0.13 -0.55 8.25 8.48 3pviA1 ILE 144 HA -0.47 0.19 0.81 -0.75 4.18 3.95 3pviA1 ILE 144 HB 0.11 -0.05 0.10 -0.04 1.89 2.01 3pviA1 ILE 144 HG12 -0.50 0.02 -0.12 -0.04 1.49 0.85 3pviA1 ILE 144 HG13 0.18 0.04 -0.20 -0.04 1.21 1.18 3pviA1 ILE 144 HG23 -0.48 0.02 -0.09 -0.04 0.93 0.34 3pviA1 ILE 144 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 3pviA1 PRO 145 HA 0.06 0.19 0.60 -0.51 4.44 4.78 3pviA1 PRO 145 HB2 0.13 -0.21 0.06 -0.04 2.28 2.22 3pviA1 PRO 145 HB3 0.08 0.07 0.11 -0.04 2.02 2.23 3pviA1 PRO 145 HG2 0.16 0.07 0.07 -0.04 2.03 2.29 3pviA1 PRO 145 HG3 0.09 0.09 0.03 -0.04 2.03 2.20 3pviA1 PRO 145 HD2 -0.15 0.07 0.18 -0.04 3.68 3.74 3pviA1 PRO 145 HD3 -0.13 0.37 0.22 -0.04 3.65 4.07 3pviA1 VAL 146 H 0.04 0.64 0.33 -0.55 8.24 8.69 3pviA1 VAL 146 HA 0.21 0.08 0.33 -0.75 4.13 3.99 3pviA1 VAL 146 HB -0.00 0.01 0.13 -0.04 2.12 2.22 3pviA1 VAL 146 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 3pviA1 VAL 146 HG23 -0.18 0.06 -0.13 -0.04 0.95 0.67 3pviA1 LYS 147 H 0.03 0.12 -0.12 -0.55 8.42 7.90 3pviA1 LYS 147 HA -0.03 0.10 0.34 -0.75 4.32 3.97 3pviA1 LYS 147 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 3pviA1 LYS 147 HB3 0.04 -0.01 0.03 -0.04 1.79 1.82 3pviA1 LYS 147 HG2 -0.00 0.03 -0.13 -0.04 1.46 1.32 3pviA1 LYS 147 HG3 -0.03 0.01 0.03 -0.04 1.46 1.44 3pviA1 LYS 147 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 3pviA1 LYS 147 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 3pviA1 LYS 147 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 3pviA1 LYS 147 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 3pviA1 TYR 148 H 0.15 0.10 -0.34 -0.55 8.29 7.65 3pviA1 TYR 148 HA 0.06 0.06 0.36 -0.75 4.56 4.29 3pviA1 TYR 148 HB2 0.06 -0.05 0.08 -0.04 3.06 3.11 3pviA1 TYR 148 HB3 -0.04 0.16 0.06 -0.04 2.98 3.11 3pviA1 TYR 148 HD2 -0.09 -0.00 -0.16 -0.04 7.15 6.85 3pviA1 TYR 148 HE2 -0.42 0.07 0.01 -0.04 6.85 6.48 3pviA1 VAL 149 H -0.01 0.34 -0.27 -0.55 8.24 7.75 3pviA1 VAL 149 HA -0.25 0.03 0.32 -0.75 4.13 3.47 3pviA1 VAL 149 HB -0.17 0.13 0.10 -0.04 2.12 2.14 3pviA1 VAL 149 HG13 -0.44 -0.01 -0.22 -0.04 0.97 0.25 3pviA1 VAL 149 HG23 -0.86 0.03 -0.10 -0.04 0.95 -0.03 3pviA1 MET 150 H -0.24 0.52 -0.11 -0.55 8.47 8.09 3pviA1 MET 150 HA -1.14 0.00 0.27 -0.75 4.52 2.90 3pviA1 MET 150 HB2 -0.17 0.03 0.09 -0.04 2.15 2.06 3pviA1 MET 150 HB3 -0.18 -0.00 -0.02 -0.04 2.03 1.79 3pviA1 MET 150 HG2 -0.45 -0.03 -0.06 -0.04 2.63 2.05 3pviA1 MET 150 HG3 -0.27 0.05 -0.02 -0.04 2.56 2.27 3pviA1 MET 150 HE3 0.07 0.01 -0.06 -0.04 2.10 2.08 3pviA1 GLU 151 H -0.18 0.41 -0.23 -0.55 8.60 8.06 3pviA1 GLU 151 HA -0.14 0.07 0.53 -0.75 4.29 4.00 3pviA1 GLU 151 HB2 -0.26 -0.00 0.11 -0.04 2.09 1.90 3pviA1 GLU 151 HB3 -0.25 -0.05 0.05 -0.04 1.99 1.70 3pviA1 GLU 151 HG2 -0.11 -0.05 -0.03 -0.04 2.34 2.11 3pviA1 GLU 151 HG3 -0.11 0.47 0.14 -0.04 2.34 2.81 3pviA1 HIS 152 H -0.19 0.52 0.04 -0.55 8.41 8.23 3pviA1 HIS 152 HA -0.19 0.10 0.69 -0.75 4.63 4.47 3pviA1 HIS 152 HB2 -0.48 0.10 0.13 -0.04 3.26 2.97 3pviA1 HIS 152 HB3 -0.25 -0.09 0.07 -0.04 3.20 2.89 3pviA1 HIS 152 HD2 -1.16 0.04 0.11 -0.04 6.97 5.93 3pviA1 HIS 152 HE1 -0.23 -0.03 0.01 -0.04 7.75 7.45 3pviA1 GLY 153 H -0.08 0.48 -0.07 -0.55 8.43 8.21 3pviA1 GLY 153 HA2 0.09 0.05 0.56 -0.51 4.01 4.20 3pviA1 GLY 153 HA3 0.13 -0.05 0.27 -0.51 4.01 3.85 3pviA1 THR 154 H 0.16 0.49 0.32 -0.55 8.28 8.70 3pviA1 THR 154 HA 0.09 0.18 0.88 -0.75 4.39 4.79 3pviA1 THR 154 HB 0.08 -0.05 0.20 -0.04 4.32 4.51 3pviA1 THR 154 HG23 0.02 0.01 -0.08 -0.04 1.22 1.14 3pviA1 LYS 155 H 0.01 0.20 0.10 -0.55 8.42 8.18 3pviA1 LYS 155 HA -0.64 0.09 0.75 -0.75 4.32 3.76 3pviA1 LYS 155 HB2 -0.44 0.06 0.12 -0.04 1.87 1.57 3pviA1 LYS 155 HB3 -0.15 0.03 0.18 -0.04 1.79 1.80 3pviA1 LYS 155 HG2 -0.23 -0.04 -0.13 -0.04 1.46 1.02 3pviA1 LYS 155 HG3 -0.58 -0.08 0.11 -0.04 1.46 0.87 3pviA1 LYS 155 HD2 -0.13 0.01 0.02 -0.04 1.69 1.55 3pviA1 LYS 155 HD3 -0.11 0.03 0.02 -0.04 1.68 1.57 3pviA1 LYS 155 HE2 -0.09 0.01 0.01 -0.04 2.99 2.88 3pviA1 LYS 155 HE3 -0.16 0.07 -0.01 -0.04 2.99 2.85 3pviA1 ILE 156 H -0.16 0.46 0.35 -0.55 8.25 8.35 3pviA1 ILE 156 HA -0.03 0.25 0.97 -0.75 4.18 4.61 3pviA1 ILE 156 HB 0.01 0.04 0.09 -0.04 1.89 1.99 3pviA1 ILE 156 HG12 0.00 -0.02 -0.20 -0.04 1.49 1.23 3pviA1 ILE 156 HG13 0.02 -0.02 -0.26 -0.04 1.21 0.91 3pviA1 ILE 156 HG23 0.01 0.03 -0.14 -0.04 0.93 0.79 3pviA1 ILE 156 HD13 -0.00 0.00 -0.14 -0.04 0.88 0.70 3pviA1 TYR 157 H -0.08 0.04 0.10 -0.55 8.29 7.80 3pviA1 TYR 157 HA -0.07 0.21 0.31 -0.75 4.56 4.26 3pviA1 TYR 157 HB2 -0.06 0.20 -0.17 -0.04 3.06 2.98 3pviA1 TYR 157 HB3 -0.08 -0.13 -0.06 -0.04 2.98 2.68 3pviA1 TYR 157 HD2 -0.06 -0.03 -0.09 -0.04 7.15 6.94 3pviA1 TYR 157 HE2 -0.05 0.01 -0.14 -0.04 6.85 6.63