============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 5 0.900 93.965 63.782 96.000 -99.200 -91.000 TRP 13 1.040 95.041 57.209 111.228 -99.200 -91.000 TRP6 13 1.020 93.596 56.228 112.823 -99.200 -91.000 PHE 33 1.000 89.146 58.080 112.067 -99.200 -91.000 HIS 37 0.900 90.179 61.405 114.828 -99.200 -91.000 PHE 41 1.000 77.765 68.781 118.297 -99.200 -91.000 TYR 45 0.840 87.254 70.770 114.131 -99.200 -91.000 TYR 51 0.840 86.524 64.247 108.886 -99.200 -91.000 TRP 53 1.040 91.848 58.298 101.264 -99.200 -91.000 TRP6 53 1.020 93.377 56.866 102.364 -99.200 -91.000 PHE 70 1.000 77.107 40.562 112.253 -99.200 -91.000 PHE 75 1.000 76.134 42.424 105.106 -99.200 -91.000 HIS 77 0.900 66.591 41.925 108.441 -99.200 -91.000 PHE 81 1.000 79.544 48.800 117.563 -99.200 -91.000 TRP 103 1.040 68.895 75.110 120.941 -99.200 -91.000 TRP6 103 1.020 70.693 75.992 119.687 -99.200 -91.000 HIS 109 0.900 69.924 63.564 111.436 -99.200 -91.000 PHE 112 1.000 70.651 56.736 113.360 -99.200 -91.000 TYR 116 0.840 73.536 52.963 116.575 -99.200 -91.000 TYR 125 0.840 66.518 47.493 109.347 -99.200 -91.000 PHE 126 1.000 73.214 56.033 108.811 -99.200 -91.000 TYR 145 0.840 67.412 79.586 109.465 -99.200 -91.000 TYR 146 0.840 65.559 84.087 108.056 -99.200 -91.000 HIS 163 0.900 88.318 91.203 114.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xveE1 LYS 3 HA -0.02 -0.05 0.26 -0.75 4.32 3.77 1xveE1 LYS 3 HB2 -0.01 0.09 0.06 -0.04 1.87 1.97 1xveE1 LYS 3 HB3 -0.01 -0.30 0.09 -0.04 1.79 1.52 1xveE1 LYS 3 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.38 1xveE1 LYS 3 HG3 -0.02 0.07 0.02 -0.04 1.46 1.49 1xveE1 LYS 3 HD2 -0.01 0.07 -0.10 -0.04 1.69 1.60 1xveE1 LYS 3 HD3 -0.03 -0.14 -0.34 -0.04 1.68 1.14 1xveE1 LYS 3 HE2 -0.04 0.02 -0.29 -0.04 2.99 2.64 1xveE1 LYS 3 HE3 -0.02 0.04 -0.08 -0.04 2.99 2.89 1xveE1 LEU 4 H -0.03 0.09 0.16 -0.55 8.37 8.05 1xveE1 LEU 4 HA -0.02 0.10 0.77 -0.75 4.35 4.44 1xveE1 LEU 4 HB2 -0.01 0.08 -0.10 -0.04 1.64 1.57 1xveE1 LEU 4 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.61 1xveE1 LEU 4 HG -0.02 -0.01 0.18 -0.04 1.64 1.75 1xveE1 LEU 4 HD13 -0.01 0.00 0.10 -0.04 0.93 0.98 1xveE1 LEU 4 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1xveE1 GLY 5 H -0.05 0.06 0.19 -0.55 8.43 8.08 1xveE1 GLY 5 HA2 -0.06 0.04 0.39 -0.51 4.01 3.87 1xveE1 GLY 5 HA3 -0.07 0.11 0.42 -0.51 4.01 3.96 1xveE1 ILE 6 H -0.14 0.07 0.19 -0.55 8.25 7.82 1xveE1 ILE 6 HA -0.18 0.21 0.61 -0.75 4.18 4.06 1xveE1 ILE 6 HB -0.42 -0.09 0.18 -0.04 1.89 1.52 1xveE1 ILE 6 HG12 -0.13 0.07 0.04 -0.04 1.49 1.43 1xveE1 ILE 6 HG13 -0.13 -0.06 0.08 -0.04 1.21 1.06 1xveE1 ILE 6 HG23 -0.46 0.02 -0.08 -0.04 0.93 0.37 1xveE1 ILE 6 HD13 -0.12 0.01 0.04 -0.04 0.88 0.77 1xveE1 HIS 7 H -0.21 0.03 0.08 -0.55 8.41 7.77 1xveE1 HIS 7 HA -0.26 0.23 0.74 -0.75 4.63 4.59 1xveE1 HIS 7 HB2 -0.09 -0.02 0.03 -0.04 3.26 3.14 1xveE1 HIS 7 HB3 -0.12 0.04 0.11 -0.04 3.20 3.19 1xveE1 HIS 7 HD2 -0.04 -0.00 0.02 -0.04 6.97 6.91 1xveE1 HIS 7 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.69 1xveE1 SER 8 H -0.13 0.04 -0.34 -0.55 8.46 7.49 1xveE1 SER 8 HA -0.25 0.13 0.55 -0.75 4.49 4.17 1xveE1 SER 8 HB2 -0.07 0.06 -0.28 -0.04 3.95 3.62 1xveE1 SER 8 HB3 -0.06 -0.06 0.03 -0.04 3.93 3.80 1xveE1 ASN 9 H -0.16 0.27 0.07 -0.55 8.53 8.16 1xveE1 ASN 9 HA -0.05 0.09 0.42 -0.75 4.76 4.46 1xveE1 ASN 9 HB2 -0.04 0.07 -0.07 -0.04 2.88 2.80 1xveE1 ASN 9 HB3 -0.08 0.19 -0.35 -0.04 2.79 2.52 1xveE1 ASN 9 HD21 -0.13 0.00 -0.19 -0.04 7.03 6.67 1xveE1 ASN 9 HD22 -0.13 0.55 -0.36 -0.04 7.74 7.76 1xveE1 ASP 10 H -0.01 0.45 0.08 -0.55 8.40 8.37 1xveE1 ASP 10 HA 0.01 0.08 0.43 -0.75 4.63 4.40 1xveE1 ASP 10 HB2 0.01 0.09 0.18 -0.04 2.71 2.96 1xveE1 ASP 10 HB3 0.02 0.01 0.02 -0.04 2.70 2.70 1xveE1 THR 11 H 0.04 0.17 -0.07 -0.55 8.28 7.87 1xveE1 THR 11 HA 0.15 0.11 0.41 -0.75 4.39 4.31 1xveE1 THR 11 HB 0.08 -0.03 0.03 -0.04 4.32 4.36 1xveE1 THR 11 HG23 0.27 0.01 -0.12 -0.04 1.22 1.35 1xveE1 ARG 12 H 0.02 0.09 -0.27 -0.55 8.46 7.74 1xveE1 ARG 12 HA 0.27 0.07 0.33 -0.75 4.34 4.26 1xveE1 ARG 12 HB2 -0.25 -0.03 0.02 -0.04 1.90 1.61 1xveE1 ARG 12 HB3 -0.52 0.07 -0.05 -0.04 1.80 1.26 1xveE1 ARG 12 HG2 -0.10 0.01 -0.03 -0.04 1.67 1.51 1xveE1 ARG 12 HG3 -0.18 -0.06 -0.07 -0.04 1.67 1.32 1xveE1 ARG 12 HD2 -0.71 -0.06 -0.26 -0.04 3.22 2.15 1xveE1 ARG 12 HD3 -2.14 0.03 -0.07 -0.04 3.22 1.00 1xveE1 ASP 13 H 0.04 0.34 -0.26 -0.55 8.40 7.98 1xveE1 ASP 13 HA 0.11 0.04 0.42 -0.75 4.63 4.44 1xveE1 ASP 13 HB2 0.03 0.09 0.16 -0.04 2.71 2.95 1xveE1 ASP 13 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.67 1xveE1 ALA 14 H 0.09 0.64 -0.08 -0.55 8.40 8.51 1xveE1 ALA 14 HA -0.01 0.02 0.43 -0.75 4.34 4.03 1xveE1 ALA 14 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1xveE1 TRP 15 H 0.34 0.51 -0.14 -0.55 7.97 8.13 1xveE1 TRP 15 HA 0.04 0.02 0.46 -0.75 4.62 4.39 1xveE1 TRP 15 HB2 0.13 0.08 0.12 -0.04 3.23 3.53 1xveE1 TRP 15 HB3 0.04 -0.00 -0.03 -0.04 3.23 3.19 1xveE1 TRP 15 HD1 0.09 0.16 -0.03 -0.04 7.22 7.39 1xveE1 TRP 15 HE1 0.09 -0.03 -0.06 -0.04 10.20 10.16 1xveE1 TRP 15 HE3 -0.06 -0.01 -0.01 -0.04 7.59 7.47 1xveE1 TRP 15 HZ2 0.23 -0.00 -0.05 -0.04 7.44 7.58 1xveE1 TRP 15 HZ3 0.05 0.03 -0.05 -0.04 7.13 7.12 1xveE1 TRP 15 HH2 0.36 0.02 -0.04 -0.04 7.19 7.50 1xveE1 VAL 16 H 0.28 0.50 -0.20 -0.55 8.24 8.28 1xveE1 VAL 16 HA 0.16 0.02 0.39 -0.75 4.13 3.94 1xveE1 VAL 16 HB 0.15 0.12 0.17 -0.04 2.12 2.52 1xveE1 VAL 16 HG13 0.11 -0.02 -0.07 -0.04 0.97 0.95 1xveE1 VAL 16 HG23 0.39 0.14 0.04 -0.04 0.95 1.48 1xveE1 ASN 17 H 0.07 0.46 -0.24 -0.55 8.53 8.28 1xveE1 ASN 17 HA 0.02 0.01 0.38 -0.75 4.76 4.42 1xveE1 ASN 17 HB2 -0.02 0.17 0.16 -0.04 2.88 3.15 1xveE1 ASN 17 HB3 -0.01 -0.05 0.00 -0.04 2.79 2.69 1xveE1 ASN 17 HD21 0.02 -0.09 -0.05 -0.04 7.03 6.87 1xveE1 ASN 17 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.66 1xveE1 LYS 18 H -0.04 0.41 -0.13 -0.55 8.42 8.11 1xveE1 LYS 18 HA -0.08 0.01 0.41 -0.75 4.32 3.91 1xveE1 LYS 18 HB2 -0.32 0.07 0.14 -0.04 1.87 1.71 1xveE1 LYS 18 HB3 -0.09 0.08 0.10 -0.04 1.79 1.83 1xveE1 LYS 18 HG2 -0.11 -0.00 -0.07 -0.04 1.46 1.24 1xveE1 LYS 18 HG3 -0.23 -0.02 0.02 -0.04 1.46 1.18 1xveE1 LYS 18 HD2 -1.31 -0.02 -0.03 -0.04 1.69 0.29 1xveE1 LYS 18 HD3 -0.49 0.00 -0.05 -0.04 1.68 1.10 1xveE1 LYS 18 HE2 -0.37 -0.01 -0.04 -0.04 2.99 2.52 1xveE1 LYS 18 HE3 -0.18 0.00 -0.03 -0.04 2.99 2.74 1xveE1 ILE 19 H 0.08 0.63 -0.20 -0.55 8.25 8.21 1xveE1 ILE 19 HA 0.04 -0.02 0.34 -0.75 4.18 3.79 1xveE1 ILE 19 HB 0.05 0.15 0.13 -0.04 1.89 2.18 1xveE1 ILE 19 HG12 0.09 -0.08 -0.02 -0.04 1.49 1.44 1xveE1 ILE 19 HG13 0.24 0.18 0.05 -0.04 1.21 1.64 1xveE1 ILE 19 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.75 1xveE1 ILE 19 HD13 -0.03 -0.02 -0.24 -0.04 0.88 0.55 1xveE1 ALA 20 H 0.02 0.36 -0.29 -0.55 8.40 7.94 1xveE1 ALA 20 HA -0.00 0.04 0.48 -0.75 4.34 4.10 1xveE1 ALA 20 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1xveE1 GLN 21 H -0.00 0.39 -0.51 -0.55 8.47 7.80 1xveE1 GLN 21 HA -0.00 0.09 0.62 -0.75 4.36 4.32 1xveE1 GLN 21 HB2 -0.02 0.16 0.16 -0.04 2.15 2.41 1xveE1 GLN 21 HB3 -0.01 -0.11 0.19 -0.04 2.02 2.05 1xveE1 GLN 21 HG2 -0.02 0.26 0.04 -0.04 2.40 2.64 1xveE1 GLN 21 HG3 -0.02 -0.09 0.01 -0.04 2.39 2.25 1xveE1 GLN 21 HE21 -0.00 -0.02 -0.13 -0.04 6.97 6.78 1xveE1 GLN 21 HE22 -0.00 0.05 -0.08 -0.04 7.69 7.61 1xveE1 LEU 22 H -0.00 0.44 -0.64 -0.55 8.37 7.63 1xveE1 LEU 22 HA 0.00 0.02 0.80 -0.75 4.35 4.42 1xveE1 LEU 22 HB2 -0.00 0.25 0.16 -0.04 1.64 2.00 1xveE1 LEU 22 HB3 -0.00 -0.16 0.03 -0.04 1.64 1.47 1xveE1 LEU 22 HG 0.02 0.15 -0.25 -0.04 1.64 1.51 1xveE1 LEU 22 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 1xveE1 LEU 22 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.74 1xveE1 ASN 23 H 0.00 0.09 0.06 -0.55 8.53 8.13 1xveE1 ASN 23 HA -0.01 0.20 0.59 -0.75 4.76 4.78 1xveE1 ASN 23 HB2 -0.00 -0.03 -0.03 -0.04 2.88 2.78 1xveE1 ASN 23 HB3 -0.00 -0.03 0.20 -0.04 2.79 2.91 1xveE1 ASN 23 HD21 -0.01 0.22 -0.04 -0.04 7.03 7.17 1xveE1 ASN 23 HD22 -0.00 -0.10 -0.27 -0.04 7.74 7.33 1xveE1 THR 24 H -0.00 0.23 0.08 -0.55 8.28 8.04 1xveE1 THR 24 HA 0.00 0.21 0.76 -0.75 4.39 4.61 1xveE1 THR 24 HB 0.01 -0.03 0.06 -0.04 4.32 4.33 1xveE1 THR 24 HG23 0.02 -0.19 -0.06 -0.04 1.22 0.95 1xveE1 LEU 25 H -0.01 0.27 0.12 -0.55 8.37 8.20 1xveE1 LEU 25 HA -0.06 0.10 0.41 -0.75 4.35 4.05 1xveE1 LEU 25 HB2 -0.09 0.11 0.01 -0.04 1.64 1.63 1xveE1 LEU 25 HB3 -0.02 -0.03 0.14 -0.04 1.64 1.69 1xveE1 LEU 25 HG -0.12 0.01 -0.21 -0.04 1.64 1.27 1xveE1 LEU 25 HD13 -0.23 -0.02 0.01 -0.04 0.93 0.65 1xveE1 LEU 25 HD23 -0.32 0.02 0.04 -0.04 0.89 0.59 1xveE1 GLU 26 H 0.03 0.11 -0.08 -0.55 8.60 8.11 1xveE1 GLU 26 HA 0.08 0.14 0.35 -0.75 4.29 4.11 1xveE1 GLU 26 HB2 0.08 0.05 0.10 -0.04 2.09 2.28 1xveE1 GLU 26 HB3 0.06 -0.04 0.06 -0.04 1.99 2.03 1xveE1 GLU 26 HG2 0.08 -0.00 -0.15 -0.04 2.34 2.23 1xveE1 GLU 26 HG3 0.14 0.02 0.07 -0.04 2.34 2.53 1xveE1 LYS 27 H 0.03 0.05 -0.33 -0.55 8.42 7.62 1xveE1 LYS 27 HA 0.05 0.10 0.46 -0.75 4.32 4.17 1xveE1 LYS 27 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 1xveE1 LYS 27 HB3 0.02 0.00 0.13 -0.04 1.79 1.91 1xveE1 LYS 27 HG2 0.03 0.04 -0.04 -0.04 1.46 1.45 1xveE1 LYS 27 HG3 0.04 -0.00 0.05 -0.04 1.46 1.50 1xveE1 LYS 27 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 1xveE1 LYS 27 HD3 0.02 0.05 0.02 -0.04 1.68 1.72 1xveE1 LYS 27 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1xveE1 LYS 27 HE3 0.02 -0.08 0.02 -0.04 2.99 2.91 1xveE1 ALA 28 H 0.00 0.50 0.02 -0.55 8.40 8.38 1xveE1 ALA 28 HA 0.02 0.05 0.39 -0.75 4.34 4.04 1xveE1 ALA 28 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1xveE1 ALA 29 H -0.03 0.67 -0.15 -0.55 8.40 8.34 1xveE1 ALA 29 HA -0.13 0.04 0.45 -0.75 4.34 3.95 1xveE1 ALA 29 HB3 -0.36 0.01 0.03 -0.04 1.41 1.04 1xveE1 GLU 30 H 0.15 0.47 -0.14 -0.55 8.60 8.54 1xveE1 GLU 30 HA 0.29 0.02 0.44 -0.75 4.29 4.28 1xveE1 GLU 30 HB2 0.17 0.05 0.17 -0.04 2.09 2.44 1xveE1 GLU 30 HB3 0.11 0.11 0.20 -0.04 1.99 2.37 1xveE1 GLU 30 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 1xveE1 GLU 30 HG3 0.07 -0.01 -0.13 -0.04 2.34 2.22 1xveE1 MET 31 H 0.09 0.50 -0.22 -0.55 8.47 8.29 1xveE1 MET 31 HA 0.14 0.01 0.46 -0.75 4.52 4.37 1xveE1 MET 31 HB2 0.10 0.04 0.09 -0.04 2.15 2.33 1xveE1 MET 31 HB3 0.09 0.13 0.09 -0.04 2.03 2.30 1xveE1 MET 31 HG2 0.24 -0.02 -0.15 -0.04 2.63 2.66 1xveE1 MET 31 HG3 0.25 -0.06 0.05 -0.04 2.56 2.76 1xveE1 MET 31 HE3 0.08 -0.01 -0.04 -0.04 2.10 2.09 1xveE1 LEU 32 H 0.06 0.43 -0.24 -0.55 8.37 8.08 1xveE1 LEU 32 HA 0.06 -0.01 0.48 -0.75 4.35 4.12 1xveE1 LEU 32 HB2 -0.04 0.02 0.05 -0.04 1.64 1.63 1xveE1 LEU 32 HB3 -0.02 0.13 0.16 -0.04 1.64 1.87 1xveE1 LEU 32 HG -0.02 0.06 -0.26 -0.04 1.64 1.38 1xveE1 LEU 32 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.84 1xveE1 LEU 32 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.63 1xveE1 LYS 33 H 0.14 0.50 -0.07 -0.55 8.42 8.44 1xveE1 LYS 33 HA 0.06 0.19 0.48 -0.75 4.32 4.30 1xveE1 LYS 33 HB2 0.31 0.03 0.15 -0.04 1.87 2.33 1xveE1 LYS 33 HB3 0.16 0.05 0.19 -0.04 1.79 2.14 1xveE1 LYS 33 HG2 -0.02 -0.05 -0.13 -0.04 1.46 1.22 1xveE1 LYS 33 HG3 -0.02 0.09 0.11 -0.04 1.46 1.59 1xveE1 LYS 33 HD2 -0.16 0.03 0.05 -0.04 1.69 1.57 1xveE1 LYS 33 HD3 -0.24 -0.03 0.02 -0.04 1.68 1.39 1xveE1 LYS 33 HE2 -0.18 -0.00 -0.01 -0.04 2.99 2.76 1xveE1 LYS 33 HE3 -0.33 -0.05 -0.01 -0.04 2.99 2.56 1xveE1 GLN 34 H 0.11 0.54 -0.15 -0.55 8.47 8.43 1xveE1 GLN 34 HA 0.02 0.01 0.43 -0.75 4.36 4.07 1xveE1 GLN 34 HB2 0.07 0.07 0.13 -0.04 2.15 2.39 1xveE1 GLN 34 HB3 0.14 0.05 0.18 -0.04 2.02 2.35 1xveE1 GLN 34 HG2 0.09 -0.02 -0.02 -0.04 2.40 2.41 1xveE1 GLN 34 HG3 0.08 -0.03 -0.17 -0.04 2.39 2.23 1xveE1 GLN 34 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.92 1xveE1 GLN 34 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 1xveE1 PHE 35 H 0.26 0.76 -0.09 -0.55 8.34 8.72 1xveE1 PHE 35 HA 0.11 -0.06 0.38 -0.75 4.62 4.30 1xveE1 PHE 35 HB2 0.07 0.14 0.17 -0.04 3.15 3.48 1xveE1 PHE 35 HB3 -0.00 0.14 0.16 -0.04 3.06 3.32 1xveE1 PHE 35 HD2 -0.11 0.05 -0.10 -0.04 7.28 7.08 1xveE1 PHE 35 HE2 -0.96 0.00 -0.05 -0.04 7.38 6.33 1xveE1 PHE 35 HZ -0.57 -0.09 -0.04 -0.04 7.32 6.58 1xveE1 ARG 36 H 0.14 0.57 -0.30 -0.55 8.46 8.32 1xveE1 ARG 36 HA -0.02 -0.10 0.43 -0.75 4.34 3.90 1xveE1 ARG 36 HB2 0.03 0.27 0.24 -0.04 1.90 2.40 1xveE1 ARG 36 HB3 0.01 -0.09 0.08 -0.04 1.80 1.76 1xveE1 ARG 36 HG2 0.08 -0.15 0.02 -0.04 1.67 1.59 1xveE1 ARG 36 HG3 0.15 -0.00 0.06 -0.04 1.67 1.83 1xveE1 ARG 36 HD2 0.01 0.07 -0.08 -0.04 3.22 3.18 1xveE1 ARG 36 HD3 -0.00 0.04 0.03 -0.04 3.22 3.25 1xveE1 MET 37 H -0.04 0.46 -0.10 -0.55 8.47 8.24 1xveE1 MET 37 HA -0.06 0.07 0.52 -0.75 4.52 4.30 1xveE1 MET 37 HB2 -0.06 0.04 0.16 -0.04 2.15 2.25 1xveE1 MET 37 HB3 -0.05 -0.05 0.08 -0.04 2.03 1.96 1xveE1 MET 37 HG2 -0.02 0.42 0.10 -0.04 2.63 3.09 1xveE1 MET 37 HG3 -0.03 -0.10 -0.00 -0.04 2.56 2.39 1xveE1 MET 37 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1xveE1 ASP 38 H -0.23 0.56 -0.11 -0.55 8.40 8.08 1xveE1 ASP 38 HA -0.31 -0.04 0.63 -0.75 4.63 4.15 1xveE1 ASP 38 HB2 -0.51 0.14 0.16 -0.04 2.71 2.45 1xveE1 ASP 38 HB3 -1.08 -0.11 0.00 -0.04 2.70 1.47 1xveE1 HIS 39 H -0.47 0.51 0.02 -0.55 8.41 7.92 1xveE1 HIS 39 HA -0.44 0.27 1.12 -0.75 4.63 4.82 1xveE1 HIS 39 HB2 -0.95 0.07 0.01 -0.04 3.26 2.36 1xveE1 HIS 39 HB3 -0.56 -0.16 0.10 -0.04 3.20 2.54 1xveE1 HIS 39 HD2 -0.25 -0.03 -0.06 -0.04 6.97 6.60 1xveE1 HIS 39 HE1 0.05 0.00 -0.06 -0.04 7.75 7.70 1xveE1 THR 40 H -0.27 0.50 0.12 -0.55 8.28 8.08 1xveE1 THR 40 HA -0.66 0.18 1.16 -0.75 4.39 4.30 1xveE1 THR 40 HB -0.02 -0.12 0.10 -0.04 4.32 4.24 1xveE1 THR 40 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 1xveE1 THR 41 H -0.14 0.04 0.12 -0.55 8.28 7.75 1xveE1 THR 41 HA -0.11 0.03 0.36 -0.75 4.39 3.91 1xveE1 THR 41 HB -0.23 -0.00 0.12 -0.04 4.32 4.17 1xveE1 THR 41 HG23 -0.05 0.01 -0.32 -0.04 1.22 0.82 1xveE1 PRO 42 HA 0.08 0.13 0.51 -0.51 4.44 4.65 1xveE1 PRO 42 HB2 0.05 0.07 0.10 -0.04 2.28 2.46 1xveE1 PRO 42 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 1xveE1 PRO 42 HG2 -0.45 0.06 0.03 -0.04 2.03 1.63 1xveE1 PRO 42 HG3 -0.11 0.03 0.06 -0.04 2.03 1.96 1xveE1 PRO 42 HD2 -0.25 0.08 0.20 -0.04 3.68 3.67 1xveE1 PRO 42 HD3 -0.09 0.09 0.09 -0.04 3.65 3.70 1xveE1 PHE 43 H -0.11 0.04 -0.72 -0.55 8.34 7.01 1xveE1 PHE 43 HA 0.02 0.20 0.80 -0.75 4.62 4.89 1xveE1 PHE 43 HB2 -0.01 0.01 -0.03 -0.04 3.15 3.08 1xveE1 PHE 43 HB3 -0.00 0.00 0.12 -0.04 3.06 3.14 1xveE1 PHE 43 HD2 0.04 0.13 -0.23 -0.04 7.28 7.18 1xveE1 PHE 43 HE2 0.07 -0.00 -0.10 -0.04 7.38 7.31 1xveE1 PHE 43 HZ 0.10 -0.02 -0.07 -0.04 7.32 7.29 1xveE1 ARG 44 H -0.09 0.24 -0.30 -0.55 8.46 7.76 1xveE1 ARG 44 HA -0.14 0.24 0.38 -0.75 4.34 4.06 1xveE1 ARG 44 HB2 -0.35 0.04 -0.26 -0.04 1.90 1.28 1xveE1 ARG 44 HB3 -0.36 0.10 -0.38 -0.04 1.80 1.12 1xveE1 ARG 44 HG2 -0.39 -0.09 -0.21 -0.04 1.67 0.94 1xveE1 ARG 44 HG3 -0.67 0.13 -0.31 -0.04 1.67 0.79 1xveE1 ARG 44 HD2 -0.49 0.39 -0.29 -0.04 3.22 2.79 1xveE1 ARG 44 HD3 -1.03 -0.14 -0.13 -0.04 3.22 1.87 1xveE1 ASN 45 H -0.17 0.32 0.31 -0.55 8.53 8.45 1xveE1 ASN 45 HA -0.03 0.07 0.42 -0.75 4.76 4.45 1xveE1 ASN 45 HB2 -0.16 -0.02 0.21 -0.04 2.88 2.86 1xveE1 ASN 45 HB3 -0.07 -0.09 0.11 -0.04 2.79 2.70 1xveE1 ASN 45 HD21 -0.06 -0.04 -0.07 -0.04 7.03 6.82 1xveE1 ASN 45 HD22 -0.11 -0.09 -0.08 -0.04 7.74 7.42 1xveE1 SER 46 H -0.18 0.43 -0.15 -0.55 8.46 8.01 1xveE1 SER 46 HA 0.05 0.13 0.63 -0.75 4.49 4.55 1xveE1 SER 46 HB2 0.01 0.14 -0.08 -0.04 3.95 3.98 1xveE1 SER 46 HB3 -0.03 0.06 -0.00 -0.04 3.93 3.92 1xveE1 TYR 47 H 0.20 0.20 0.09 -0.55 8.29 8.23 1xveE1 TYR 47 HA -0.01 0.27 0.88 -0.75 4.56 4.94 1xveE1 TYR 47 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 1xveE1 TYR 47 HB3 0.02 -0.05 0.21 -0.04 2.98 3.12 1xveE1 TYR 47 HD2 0.01 -0.05 -0.06 -0.04 7.15 7.01 1xveE1 TYR 47 HE2 0.01 0.05 -0.07 -0.04 6.85 6.81 1xveE1 GLU 48 H 0.10 0.15 -0.30 -0.55 8.60 8.01 1xveE1 GLU 48 HA 0.09 0.12 0.46 -0.75 4.29 4.22 1xveE1 GLU 48 HB2 0.09 0.02 0.03 -0.04 2.09 2.19 1xveE1 GLU 48 HB3 0.09 0.03 0.08 -0.04 1.99 2.15 1xveE1 GLU 48 HG2 0.15 -0.01 -0.03 -0.04 2.34 2.41 1xveE1 GLU 48 HG3 0.13 -0.00 -0.12 -0.04 2.34 2.30 1xveE1 LEU 49 H 0.03 0.22 -0.24 -0.55 8.37 7.83 1xveE1 LEU 49 HA 0.03 0.23 0.90 -0.75 4.35 4.77 1xveE1 LEU 49 HB2 -0.33 0.13 0.04 -0.04 1.64 1.45 1xveE1 LEU 49 HB3 -0.09 -0.15 0.14 -0.04 1.64 1.50 1xveE1 LEU 49 HG -0.21 0.00 -0.14 -0.04 1.64 1.26 1xveE1 LEU 49 HD13 -0.82 0.02 -0.07 -0.04 0.93 0.03 1xveE1 LEU 49 HD23 0.12 0.02 -0.11 -0.04 0.89 0.89 1xveE1 ASP 50 H 0.10 0.41 -0.39 -0.55 8.40 7.97 1xveE1 ASP 50 HA 0.28 0.09 0.36 -0.75 4.63 4.60 1xveE1 ASP 50 HB2 0.24 0.13 0.15 -0.04 2.71 3.18 1xveE1 ASP 50 HB3 0.15 -0.00 0.06 -0.04 2.70 2.87 1xveE1 ASN 51 H 0.08 0.11 -0.31 -0.55 8.53 7.86 1xveE1 ASN 51 HA 0.04 0.17 0.63 -0.75 4.76 4.85 1xveE1 ASN 51 HB2 0.02 -0.01 0.02 -0.04 2.88 2.87 1xveE1 ASN 51 HB3 -0.01 0.05 0.10 -0.04 2.79 2.88 1xveE1 ASN 51 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 1xveE1 ASN 51 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 1xveE1 ASP 52 H 0.07 0.41 -0.15 -0.55 8.40 8.19 1xveE1 ASP 52 HA 0.02 0.24 0.97 -0.75 4.63 5.11 1xveE1 ASP 52 HB2 0.04 0.02 -0.04 -0.04 2.71 2.69 1xveE1 ASP 52 HB3 0.06 -0.07 0.04 -0.04 2.70 2.69 1xveE1 TYR 53 H 0.18 0.64 0.14 -0.55 8.29 8.70 1xveE1 TYR 53 HA 0.09 0.00 0.34 -0.75 4.56 4.25 1xveE1 TYR 53 HB2 -0.13 0.02 0.02 -0.04 3.06 2.93 1xveE1 TYR 53 HB3 -0.12 0.10 0.05 -0.04 2.98 2.97 1xveE1 TYR 53 HD2 0.01 -0.02 -0.13 -0.04 7.15 6.97 1xveE1 TYR 53 HE2 -0.00 -0.01 0.02 -0.04 6.85 6.81 1xveE1 LEU 54 H -0.75 0.19 -0.20 -0.55 8.37 7.06 1xveE1 LEU 54 HA -0.29 0.08 0.31 -0.75 4.35 3.69 1xveE1 LEU 54 HB2 -0.22 -0.01 0.03 -0.04 1.64 1.39 1xveE1 LEU 54 HB3 -0.16 0.03 -0.04 -0.04 1.64 1.43 1xveE1 LEU 54 HG -1.47 -0.01 0.04 -0.04 1.64 0.16 1xveE1 LEU 54 HD13 -0.19 0.02 0.01 -0.04 0.93 0.73 1xveE1 LEU 54 HD23 -0.17 0.01 0.01 -0.04 0.89 0.69 1xveE1 TRP 55 H 0.13 0.14 -0.23 -0.55 7.97 7.47 1xveE1 TRP 55 HA -0.08 0.06 0.47 -0.75 4.62 4.31 1xveE1 TRP 55 HB2 -0.05 0.01 0.10 -0.04 3.23 3.24 1xveE1 TRP 55 HB3 -0.06 0.08 0.12 -0.04 3.23 3.33 1xveE1 TRP 55 HD1 -0.01 -0.01 0.03 -0.04 7.22 7.19 1xveE1 TRP 55 HE1 -0.01 0.00 0.02 -0.04 10.20 10.17 1xveE1 TRP 55 HE3 -0.04 0.04 -0.28 -0.04 7.59 7.26 1xveE1 TRP 55 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 1xveE1 TRP 55 HZ3 0.03 0.05 -0.03 -0.04 7.13 7.14 1xveE1 TRP 55 HH2 0.02 0.01 -0.05 -0.04 7.19 7.13 1xveE1 ILE 56 H 0.19 0.67 -0.04 -0.55 8.25 8.51 1xveE1 ILE 56 HA -0.04 0.01 0.38 -0.75 4.18 3.78 1xveE1 ILE 56 HB -0.10 0.06 0.07 -0.04 1.89 1.88 1xveE1 ILE 56 HG12 0.21 -0.03 -0.02 -0.04 1.49 1.61 1xveE1 ILE 56 HG13 0.25 0.09 0.00 -0.04 1.21 1.51 1xveE1 ILE 56 HG23 -1.11 -0.01 -0.17 -0.04 0.93 -0.40 1xveE1 ILE 56 HD13 -0.38 -0.04 -0.20 -0.04 0.88 0.22 1xveE1 GLU 57 H -0.07 0.87 -0.08 -0.55 8.60 8.78 1xveE1 GLU 57 HA -0.47 0.00 0.39 -0.75 4.29 3.46 1xveE1 GLU 57 HB2 0.34 -0.02 0.03 -0.04 2.09 2.39 1xveE1 GLU 57 HB3 0.05 0.13 0.11 -0.04 1.99 2.25 1xveE1 GLU 57 HG2 -0.05 -0.01 -0.30 -0.04 2.34 1.94 1xveE1 GLU 57 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.30 1xveE1 ALA 58 H -0.21 0.43 -0.21 -0.55 8.40 7.86 1xveE1 ALA 58 HA -0.18 0.02 0.40 -0.75 4.34 3.83 1xveE1 ALA 58 HB3 -0.29 0.04 0.12 -0.04 1.41 1.24 1xveE1 LYS 59 H -0.48 0.42 -0.29 -0.55 8.42 7.52 1xveE1 LYS 59 HA -0.35 0.00 0.46 -0.75 4.32 3.68 1xveE1 LYS 59 HB2 -0.42 0.17 0.19 -0.04 1.87 1.77 1xveE1 LYS 59 HB3 -0.26 -0.03 0.01 -0.04 1.79 1.46 1xveE1 LYS 59 HG2 -1.42 0.11 0.05 -0.04 1.46 0.17 1xveE1 LYS 59 HG3 -1.26 -0.05 0.00 -0.04 1.46 0.11 1xveE1 LYS 59 HD2 -0.30 -0.00 0.02 -0.04 1.69 1.37 1xveE1 LYS 59 HD3 -0.39 -0.01 0.05 -0.04 1.68 1.29 1xveE1 LYS 59 HE2 -0.55 -0.01 -0.01 -0.04 2.99 2.37 1xveE1 LYS 59 HE3 -0.22 -0.01 -0.01 -0.04 2.99 2.70 1xveE1 LEU 60 H -0.30 0.50 -0.12 -0.55 8.37 7.90 1xveE1 LEU 60 HA -0.12 0.03 0.45 -0.75 4.35 3.96 1xveE1 LEU 60 HB2 -0.37 0.05 0.11 -0.04 1.64 1.39 1xveE1 LEU 60 HB3 -0.27 0.12 0.14 -0.04 1.64 1.60 1xveE1 LEU 60 HG -0.09 -0.01 -0.07 -0.04 1.64 1.43 1xveE1 LEU 60 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1xveE1 LEU 60 HD23 -0.20 -0.01 -0.15 -0.04 0.89 0.49 1xveE1 GLU 61 H -0.18 0.69 -0.05 -0.55 8.60 8.51 1xveE1 GLU 61 HA -0.12 -0.00 0.42 -0.75 4.29 3.83 1xveE1 GLU 61 HB2 -0.15 0.12 0.22 -0.04 2.09 2.23 1xveE1 GLU 61 HB3 -0.12 -0.07 0.01 -0.04 1.99 1.76 1xveE1 GLU 61 HG2 -0.12 0.08 0.12 -0.04 2.34 2.38 1xveE1 GLU 61 HG3 -0.12 0.06 0.04 -0.04 2.34 2.29 1xveE1 GLU 62 H -0.16 0.63 -0.17 -0.55 8.60 8.35 1xveE1 GLU 62 HA -0.09 -0.05 0.38 -0.75 4.29 3.77 1xveE1 GLU 62 HB2 -0.14 0.26 0.18 -0.04 2.09 2.34 1xveE1 GLU 62 HB3 -0.10 -0.08 0.05 -0.04 1.99 1.82 1xveE1 GLU 62 HG2 -0.12 -0.09 0.05 -0.04 2.34 2.15 1xveE1 GLU 62 HG3 -0.17 0.27 0.11 -0.04 2.34 2.51 1xveE1 LYS 63 H -0.10 0.40 -0.37 -0.55 8.42 7.80 1xveE1 LYS 63 HA -0.06 0.03 0.50 -0.75 4.32 4.04 1xveE1 LYS 63 HB2 -0.06 0.06 0.13 -0.04 1.87 1.96 1xveE1 LYS 63 HB3 -0.06 0.08 0.13 -0.04 1.79 1.90 1xveE1 LYS 63 HG2 -0.03 0.18 0.08 -0.04 1.46 1.65 1xveE1 LYS 63 HG3 -0.04 -0.14 -0.08 -0.04 1.46 1.15 1xveE1 LYS 63 HD2 -0.04 -0.12 0.12 -0.04 1.69 1.61 1xveE1 LYS 63 HD3 -0.04 0.00 0.03 -0.04 1.68 1.64 1xveE1 LYS 63 HE2 -0.03 -0.11 0.05 -0.04 2.99 2.87 1xveE1 LYS 63 HE3 -0.02 -0.10 0.06 -0.04 2.99 2.89 1xveE1 VAL 64 H -0.09 0.52 -0.04 -0.55 8.24 8.09 1xveE1 VAL 64 HA -0.10 -0.04 0.43 -0.75 4.13 3.67 1xveE1 VAL 64 HB -0.12 0.12 0.13 -0.04 2.12 2.21 1xveE1 VAL 64 HG13 -0.19 -0.01 -0.12 -0.04 0.97 0.61 1xveE1 VAL 64 HG23 -0.09 0.01 -0.15 -0.04 0.95 0.68 1xveE1 ALA 65 H -0.08 0.57 -0.18 -0.55 8.40 8.17 1xveE1 ALA 65 HA -0.04 0.06 0.50 -0.75 4.34 4.11 1xveE1 ALA 65 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1xveE1 VAL 66 H -0.05 0.52 -0.02 -0.55 8.24 8.13 1xveE1 VAL 66 HA -0.04 0.00 0.40 -0.75 4.13 3.73 1xveE1 VAL 66 HB -0.05 0.12 0.17 -0.04 2.12 2.32 1xveE1 VAL 66 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.79 1xveE1 VAL 66 HG23 -0.04 0.02 0.09 -0.04 0.95 0.97 1xveE1 LEU 67 H -0.06 0.54 -0.26 -0.55 8.37 8.04 1xveE1 LEU 67 HA -0.05 0.05 0.45 -0.75 4.35 4.04 1xveE1 LEU 67 HB2 -0.09 0.10 0.09 -0.04 1.64 1.70 1xveE1 LEU 67 HB3 -0.07 -0.20 -0.07 -0.04 1.64 1.27 1xveE1 LEU 67 HG -0.05 0.26 0.04 -0.04 1.64 1.84 1xveE1 LEU 67 HD13 -0.04 -0.03 -0.37 -0.04 0.93 0.45 1xveE1 LEU 67 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 1xveE1 LYS 68 H -0.11 0.52 -0.22 -0.55 8.42 8.05 1xveE1 LYS 68 HA -0.39 -0.05 0.52 -0.75 4.32 3.64 1xveE1 LYS 68 HB2 -0.30 0.10 0.22 -0.04 1.87 1.84 1xveE1 LYS 68 HB3 -0.08 0.09 0.22 -0.04 1.79 1.98 1xveE1 LYS 68 HG2 -0.27 -0.05 -0.12 -0.04 1.46 0.98 1xveE1 LYS 68 HG3 -1.41 -0.09 0.08 -0.04 1.46 -0.00 1xveE1 LYS 68 HD2 -0.30 0.03 -0.09 -0.04 1.69 1.29 1xveE1 LYS 68 HD3 -0.36 -0.01 0.09 -0.04 1.68 1.35 1xveE1 LYS 68 HE2 -0.21 -0.02 0.06 -0.04 2.99 2.78 1xveE1 LYS 68 HE3 -0.57 -0.08 -0.01 -0.04 2.99 2.29 1xveE1 ALA 69 H -0.01 0.56 -0.08 -0.55 8.40 8.33 1xveE1 ALA 69 HA -0.10 0.02 0.42 -0.75 4.34 3.92 1xveE1 ALA 69 HB3 -0.17 0.01 0.08 -0.04 1.41 1.28 1xveE1 ARG 70 H -0.05 0.27 -0.37 -0.55 8.46 7.76 1xveE1 ARG 70 HA -0.02 0.09 0.67 -0.75 4.34 4.33 1xveE1 ARG 70 HB2 -0.03 0.08 0.13 -0.04 1.90 2.05 1xveE1 ARG 70 HB3 -0.01 -0.06 0.04 -0.04 1.80 1.73 1xveE1 ARG 70 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.57 1xveE1 ARG 70 HG3 -0.04 0.11 0.03 -0.04 1.67 1.72 1xveE1 ARG 70 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.14 1xveE1 ARG 70 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.10 1xveE1 ALA 71 H -0.02 0.28 -0.11 -0.55 8.40 8.00 1xveE1 ALA 71 HA 0.08 0.07 0.65 -0.75 4.34 4.39 1xveE1 ALA 71 HB3 0.03 -0.03 0.14 -0.04 1.41 1.51 1xveE1 PHE 72 H 0.19 0.64 0.06 -0.55 8.34 8.68 1xveE1 PHE 72 HA 0.05 0.02 0.65 -0.75 4.62 4.59 1xveE1 PHE 72 HB2 0.20 0.19 0.07 -0.04 3.15 3.57 1xveE1 PHE 72 HB3 0.13 -0.10 -0.05 -0.04 3.06 3.01 1xveE1 PHE 72 HD2 0.04 -0.01 -0.39 -0.04 7.28 6.88 1xveE1 PHE 72 HE2 -0.01 0.09 -0.18 -0.04 7.38 7.24 1xveE1 PHE 72 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 1xveE1 ASN 73 H 0.07 0.00 0.18 -0.55 8.53 8.24 1xveE1 ASN 73 HA 0.07 0.26 0.64 -0.75 4.76 4.97 1xveE1 ASN 73 HB2 0.04 -0.08 0.20 -0.04 2.88 3.00 1xveE1 ASN 73 HB3 0.04 0.14 0.14 -0.04 2.79 3.06 1xveE1 ASN 73 HD21 -0.03 0.01 0.05 -0.04 7.03 7.02 1xveE1 ASN 73 HD22 -0.00 0.11 0.07 -0.04 7.74 7.88 1xveE1 GLU 74 H 0.05 0.18 0.16 -0.55 8.60 8.45 1xveE1 GLU 74 HA 0.10 0.17 0.36 -0.75 4.29 4.17 1xveE1 GLU 74 HB2 0.05 -0.04 0.16 -0.04 2.09 2.21 1xveE1 GLU 74 HB3 0.05 0.03 0.04 -0.04 1.99 2.07 1xveE1 GLU 74 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 1xveE1 GLU 74 HG3 0.01 0.01 0.11 -0.04 2.34 2.43 1xveE1 VAL 75 H 0.08 0.08 -0.13 -0.55 8.24 7.72 1xveE1 VAL 75 HA 0.16 0.12 0.45 -0.75 4.13 4.11 1xveE1 VAL 75 HB 0.06 -0.03 0.08 -0.04 2.12 2.19 1xveE1 VAL 75 HG13 0.14 0.02 -0.13 -0.04 0.97 0.95 1xveE1 VAL 75 HG23 0.08 0.01 0.03 -0.04 0.95 1.04 1xveE1 ASP 76 H 0.05 0.09 -0.17 -0.55 8.40 7.82 1xveE1 ASP 76 HA -0.02 0.03 0.43 -0.75 4.63 4.32 1xveE1 ASP 76 HB2 -0.17 0.00 0.11 -0.04 2.71 2.62 1xveE1 ASP 76 HB3 -0.73 0.10 0.02 -0.04 2.70 2.05 1xveE1 PHE 77 H 0.29 0.39 -0.32 -0.55 8.34 8.14 1xveE1 PHE 77 HA 0.28 0.13 0.42 -0.75 4.62 4.69 1xveE1 PHE 77 HB2 0.14 0.11 -0.02 -0.04 3.15 3.34 1xveE1 PHE 77 HB3 0.05 0.04 0.05 -0.04 3.06 3.17 1xveE1 PHE 77 HD2 0.01 0.03 -0.18 -0.04 7.28 7.09 1xveE1 PHE 77 HE2 -0.05 -0.02 -0.03 -0.04 7.38 7.24 1xveE1 PHE 77 HZ -0.04 -0.03 -0.00 -0.04 7.32 7.20 1xveE1 ARG 78 H 0.09 0.29 -0.22 -0.55 8.46 8.07 1xveE1 ARG 78 HA -0.10 0.04 0.57 -0.75 4.34 4.10 1xveE1 ARG 78 HB2 -0.40 0.07 0.15 -0.04 1.90 1.68 1xveE1 ARG 78 HB3 -0.44 -0.09 0.09 -0.04 1.80 1.33 1xveE1 ARG 78 HG2 0.09 -0.04 0.02 -0.04 1.67 1.70 1xveE1 ARG 78 HG3 0.09 0.35 0.14 -0.04 1.67 2.22 1xveE1 ARG 78 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 1xveE1 ARG 78 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 1xveE1 HIS 79 H -0.02 0.25 -0.17 -0.55 8.41 7.93 1xveE1 HIS 79 HA 0.13 0.18 1.15 -0.75 4.63 5.32 1xveE1 HIS 79 HB2 0.02 0.06 0.03 -0.04 3.26 3.32 1xveE1 HIS 79 HB3 -0.01 -0.16 0.15 -0.04 3.20 3.14 1xveE1 HIS 79 HD2 0.07 0.02 0.04 -0.04 6.97 7.06 1xveE1 HIS 79 HE1 0.12 -0.01 -0.04 -0.04 7.75 7.77 1xveE1 LYS 80 H 0.04 0.83 0.22 -0.55 8.42 8.96 1xveE1 LYS 80 HA -0.01 0.00 1.26 -0.75 4.32 4.81 1xveE1 LYS 80 HB2 -0.14 0.06 0.19 -0.04 1.87 1.94 1xveE1 LYS 80 HB3 -0.02 0.12 0.03 -0.04 1.79 1.88 1xveE1 LYS 80 HG2 -0.05 0.04 -0.22 -0.04 1.46 1.19 1xveE1 LYS 80 HG3 -0.07 -0.13 -0.13 -0.04 1.46 1.09 1xveE1 LYS 80 HD2 -0.42 -0.06 -0.00 -0.04 1.69 1.17 1xveE1 LYS 80 HD3 -0.17 0.03 -0.05 -0.04 1.68 1.44 1xveE1 LYS 80 HE2 -0.07 0.06 -0.05 -0.04 2.99 2.88 1xveE1 LYS 80 HE3 -0.10 -0.09 -0.04 -0.04 2.99 2.71 1xveE1 THR 81 H 0.07 0.44 0.25 -0.55 8.28 8.50 1xveE1 THR 81 HA 0.05 0.33 0.68 -0.75 4.39 4.69 1xveE1 THR 81 HB 0.18 0.05 0.02 -0.04 4.32 4.53 1xveE1 THR 81 HG23 0.12 0.02 -0.09 -0.04 1.22 1.23 1xveE1 ALA 82 H -0.12 0.46 0.31 -0.55 8.40 8.50 1xveE1 ALA 82 HA -0.16 0.10 0.45 -0.75 4.34 3.97 1xveE1 ALA 82 HB3 -0.43 0.06 0.17 -0.04 1.41 1.16 1xveE1 PHE 83 H 0.02 0.01 -0.36 -0.55 8.34 7.46 1xveE1 PHE 83 HA 0.08 0.18 0.61 -0.75 4.62 4.74 1xveE1 PHE 83 HB2 0.09 -0.08 -0.02 -0.04 3.15 3.10 1xveE1 PHE 83 HB3 0.06 0.03 0.10 -0.04 3.06 3.20 1xveE1 PHE 83 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 1xveE1 PHE 83 HE2 -0.08 0.09 -0.09 -0.04 7.38 7.26 1xveE1 PHE 83 HZ -0.05 0.10 -0.11 -0.04 7.32 7.21 1xveE1 GLY 84 H 0.25 0.53 -0.44 -0.55 8.43 8.23 1xveE1 GLY 84 HA2 0.04 0.06 0.26 -0.51 4.01 3.86 1xveE1 GLY 84 HA3 0.10 0.13 0.54 -0.51 4.01 4.28 1xveE1 GLU 85 H 0.17 -0.02 -0.22 -0.55 8.60 7.98 1xveE1 GLU 85 HA 0.05 0.16 0.56 -0.75 4.29 4.31 1xveE1 GLU 85 HB2 0.13 -0.07 -0.12 -0.04 2.09 1.98 1xveE1 GLU 85 HB3 0.06 0.02 -0.02 -0.04 1.99 2.01 1xveE1 GLU 85 HG2 0.11 0.06 -0.07 -0.04 2.34 2.40 1xveE1 GLU 85 HG3 0.19 0.01 -0.18 -0.04 2.34 2.32 1xveE1 ASP 86 H -0.01 0.17 0.14 -0.55 8.40 8.16 1xveE1 ASP 86 HA -0.05 0.21 0.65 -0.75 4.63 4.68 1xveE1 ASP 86 HB2 -0.03 0.11 0.15 -0.04 2.71 2.89 1xveE1 ASP 86 HB3 -0.04 -0.06 0.23 -0.04 2.70 2.79 1xveE1 ALA 87 H -0.13 0.65 0.43 -0.55 8.40 8.80 1xveE1 ALA 87 HA -0.14 0.01 0.29 -0.75 4.34 3.75 1xveE1 ALA 87 HB3 -0.43 0.03 -0.03 -0.04 1.41 0.93 1xveE1 LYS 88 H -0.48 0.20 -0.08 -0.55 8.42 7.51 1xveE1 LYS 88 HA -0.15 0.06 0.41 -0.75 4.32 3.88 1xveE1 LYS 88 HB2 -0.07 0.05 0.10 -0.04 1.87 1.92 1xveE1 LYS 88 HB3 -0.11 -0.01 0.07 -0.04 1.79 1.70 1xveE1 LYS 88 HG2 -0.00 0.01 -0.27 -0.04 1.46 1.15 1xveE1 LYS 88 HG3 0.08 -0.02 0.04 -0.04 1.46 1.52 1xveE1 LYS 88 HD2 0.15 0.02 0.00 -0.04 1.69 1.82 1xveE1 LYS 88 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1xveE1 LYS 88 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1xveE1 LYS 88 HE3 0.06 0.00 -0.02 -0.04 2.99 2.99 1xveE1 SER 89 H -0.10 0.16 -0.23 -0.55 8.46 7.74 1xveE1 SER 89 HA -0.04 0.04 0.40 -0.75 4.49 4.14 1xveE1 SER 89 HB2 -0.04 0.09 0.09 -0.04 3.95 4.05 1xveE1 SER 89 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 1xveE1 VAL 90 H -0.09 0.42 -0.23 -0.55 8.24 7.79 1xveE1 VAL 90 HA -0.07 0.03 0.41 -0.75 4.13 3.75 1xveE1 VAL 90 HB -0.19 0.15 0.12 -0.04 2.12 2.17 1xveE1 VAL 90 HG13 -0.69 -0.00 -0.14 -0.04 0.97 0.10 1xveE1 VAL 90 HG23 -0.10 0.02 -0.07 -0.04 0.95 0.75 1xveE1 LEU 91 H -0.05 0.54 -0.04 -0.55 8.37 8.28 1xveE1 LEU 91 HA -0.02 0.01 0.35 -0.75 4.35 3.94 1xveE1 LEU 91 HB2 0.11 0.01 0.08 -0.04 1.64 1.80 1xveE1 LEU 91 HB3 0.05 0.07 0.22 -0.04 1.64 1.93 1xveE1 LEU 91 HG 0.01 0.00 -0.21 -0.04 1.64 1.40 1xveE1 LEU 91 HD13 -0.07 0.02 -0.01 -0.04 0.93 0.82 1xveE1 LEU 91 HD23 0.19 -0.01 0.01 -0.04 0.89 1.04 1xveE1 ASP 92 H -0.02 0.68 -0.03 -0.55 8.40 8.48 1xveE1 ASP 92 HA -0.04 -0.00 0.37 -0.75 4.63 4.20 1xveE1 ASP 92 HB2 -0.02 0.05 0.13 -0.04 2.71 2.83 1xveE1 ASP 92 HB3 -0.02 -0.02 0.00 -0.04 2.70 2.62 1xveE1 GLY 93 H -0.03 0.62 -0.14 -0.55 8.43 8.33 1xveE1 GLY 93 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.86 1xveE1 GLY 93 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 1xveE1 THR 94 H -0.04 0.77 -0.06 -0.55 8.28 8.40 1xveE1 THR 94 HA -0.01 -0.00 0.41 -0.75 4.39 4.03 1xveE1 THR 94 HB -0.24 0.07 0.12 -0.04 4.32 4.23 1xveE1 THR 94 HG23 -0.16 -0.03 -0.05 -0.04 1.22 0.95 1xveE1 VAL 95 H -0.12 0.65 -0.08 -0.55 8.24 8.14 1xveE1 VAL 95 HA -0.15 -0.04 0.37 -0.75 4.13 3.56 1xveE1 VAL 95 HB -0.08 0.12 0.15 -0.04 2.12 2.26 1xveE1 VAL 95 HG13 -0.08 -0.02 -0.11 -0.04 0.97 0.72 1xveE1 VAL 95 HG23 -0.16 0.02 0.03 -0.04 0.95 0.80 1xveE1 ALA 96 H -0.05 0.65 -0.19 -0.55 8.40 8.26 1xveE1 ALA 96 HA -0.03 -0.02 0.37 -0.75 4.34 3.91 1xveE1 ALA 96 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1xveE1 LYS 97 H -0.02 0.56 -0.10 -0.55 8.42 8.29 1xveE1 LYS 97 HA -0.00 -0.01 0.37 -0.75 4.32 3.93 1xveE1 LYS 97 HB2 -0.00 0.13 0.21 -0.04 1.87 2.17 1xveE1 LYS 97 HB3 0.01 -0.03 -0.03 -0.04 1.79 1.70 1xveE1 LYS 97 HG2 0.02 -0.04 0.00 -0.04 1.46 1.41 1xveE1 LYS 97 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 1xveE1 LYS 97 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 1xveE1 LYS 97 HD3 0.03 0.03 -0.06 -0.04 1.68 1.63 1xveE1 LYS 97 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.96 1xveE1 LYS 97 HE3 0.05 0.04 0.00 -0.04 2.99 3.04 1xveE1 MET 98 H -0.05 0.59 -0.13 -0.55 8.47 8.33 1xveE1 MET 98 HA -0.02 -0.05 0.36 -0.75 4.52 4.06 1xveE1 MET 98 HB2 -0.10 -0.01 0.09 -0.04 2.15 2.08 1xveE1 MET 98 HB3 -0.09 0.14 0.18 -0.04 2.03 2.22 1xveE1 MET 98 HG2 -0.11 -0.03 0.01 -0.04 2.63 2.46 1xveE1 MET 98 HG3 -0.05 0.02 -0.21 -0.04 2.56 2.28 1xveE1 MET 98 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1xveE1 ASN 99 H -0.04 0.65 -0.04 -0.55 8.53 8.55 1xveE1 ASN 99 HA -0.02 -0.00 0.38 -0.75 4.76 4.36 1xveE1 ASN 99 HB2 -0.02 0.10 0.08 -0.04 2.88 2.99 1xveE1 ASN 99 HB3 -0.02 -0.06 0.07 -0.04 2.79 2.74 1xveE1 ASN 99 HD21 -0.04 -0.10 -0.05 -0.04 7.03 6.79 1xveE1 ASN 99 HD22 -0.03 -0.02 -0.07 -0.04 7.74 7.58 1xveE1 ALA 100 H -0.01 0.36 -0.56 -0.55 8.40 7.64 1xveE1 ALA 100 HA -0.00 0.10 0.71 -0.75 4.34 4.40 1xveE1 ALA 100 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 1xveE1 ALA 101 H 0.00 0.49 -0.23 -0.55 8.40 8.11 1xveE1 ALA 101 HA 0.02 -0.09 0.43 -0.75 4.34 3.95 1xveE1 ALA 101 HB3 0.02 -0.01 0.06 -0.04 1.41 1.43 1xveE1 LYS 102 H 0.04 0.02 0.23 -0.55 8.42 8.16 1xveE1 LYS 102 HA 0.02 0.20 0.54 -0.75 4.32 4.33 1xveE1 ASP 103 H 0.06 0.02 0.08 -0.55 8.40 8.02 1xveE1 ASP 103 HA 0.03 0.33 0.80 -0.75 4.63 5.03 1xveE1 ASP 103 HB2 0.16 -0.02 0.15 -0.04 2.71 2.96 1xveE1 ASP 103 HB3 0.13 0.16 -0.12 -0.04 2.70 2.82 1xveE1 LYS 104 H -0.13 0.30 0.13 -0.55 8.42 8.17 1xveE1 LYS 104 HA -0.11 0.10 0.39 -0.75 4.32 3.94 1xveE1 LYS 104 HB2 -0.33 0.03 0.02 -0.04 1.87 1.55 1xveE1 LYS 104 HB3 -0.22 0.14 -0.13 -0.04 1.79 1.54 1xveE1 LYS 104 HG2 -0.66 -0.12 0.07 -0.04 1.46 0.71 1xveE1 LYS 104 HG3 -1.37 0.00 -0.21 -0.04 1.46 -0.16 1xveE1 LYS 104 HD2 -0.49 0.00 0.00 -0.04 1.69 1.16 1xveE1 LYS 104 HD3 -0.29 0.21 0.01 -0.04 1.68 1.57 1xveE1 LYS 104 HE2 -0.30 -0.07 0.01 -0.04 2.99 2.58 1xveE1 LYS 104 HE3 -0.83 -0.03 -0.02 -0.04 2.99 2.06 1xveE1 TRP 105 H 0.02 0.06 -0.33 -0.55 7.97 7.18 1xveE1 TRP 105 HA 0.05 0.17 0.54 -0.75 4.62 4.62 1xveE1 TRP 105 HB2 0.01 -0.04 0.01 -0.04 3.23 3.18 1xveE1 TRP 105 HB3 0.02 0.10 0.02 -0.04 3.23 3.33 1xveE1 TRP 105 HD1 0.01 -0.04 0.01 -0.04 7.22 7.15 1xveE1 TRP 105 HE1 -0.01 0.02 -0.01 -0.04 10.20 10.16 1xveE1 TRP 105 HE3 0.04 -0.02 0.00 -0.04 7.59 7.57 1xveE1 TRP 105 HZ2 -0.02 -0.02 -0.05 -0.04 7.44 7.31 1xveE1 TRP 105 HZ3 0.03 0.02 -0.06 -0.04 7.13 7.08 1xveE1 TRP 105 HH2 -0.01 -0.00 -0.11 -0.04 7.19 7.02 1xveE1 GLU 106 H 0.18 0.15 -0.14 -0.55 8.60 8.24 1xveE1 GLU 106 HA 0.13 0.13 0.49 -0.75 4.29 4.28 1xveE1 GLU 106 HB2 0.11 -0.06 0.15 -0.04 2.09 2.24 1xveE1 GLU 106 HB3 0.07 0.08 0.12 -0.04 1.99 2.22 1xveE1 GLU 106 HG2 0.06 0.04 -0.02 -0.04 2.34 2.38 1xveE1 GLU 106 HG3 0.07 0.03 0.06 -0.04 2.34 2.46 1xveE1 ALA 107 H 0.06 0.27 -0.20 -0.55 8.40 7.98 1xveE1 ALA 107 HA 0.05 0.08 0.37 -0.75 4.34 4.08 1xveE1 ALA 107 HB3 0.00 0.05 0.04 -0.04 1.41 1.47 1xveE1 GLU 108 H 0.07 0.47 -0.15 -0.55 8.60 8.44 1xveE1 GLU 108 HA 0.10 0.00 0.43 -0.75 4.29 4.06 1xveE1 GLU 108 HB2 0.07 -0.04 0.09 -0.04 2.09 2.17 1xveE1 GLU 108 HB3 0.03 0.15 0.17 -0.04 1.99 2.30 1xveE1 GLU 108 HG2 0.26 0.15 0.08 -0.04 2.34 2.78 1xveE1 GLU 108 HG3 0.35 -0.03 -0.26 -0.04 2.34 2.36 1xveE1 LYS 109 H 0.18 0.32 -0.39 -0.55 8.42 7.98 1xveE1 LYS 109 HA 0.32 0.03 0.38 -0.75 4.32 4.30 1xveE1 LYS 109 HB2 0.13 0.15 0.12 -0.04 1.87 2.23 1xveE1 LYS 109 HB3 0.12 -0.03 0.00 -0.04 1.79 1.84 1xveE1 LYS 109 HG2 0.08 -0.02 0.03 -0.04 1.46 1.51 1xveE1 LYS 109 HG3 0.18 0.16 0.10 -0.04 1.46 1.86 1xveE1 LYS 109 HD2 0.07 -0.03 0.03 -0.04 1.69 1.71 1xveE1 LYS 109 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1xveE1 LYS 109 HE2 0.10 0.04 -0.05 -0.04 2.99 3.04 1xveE1 LYS 109 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1xveE1 ILE 110 H 0.13 0.39 -0.26 -0.55 8.25 7.96 1xveE1 ILE 110 HA 0.13 0.04 0.45 -0.75 4.18 4.05 1xveE1 ILE 110 HB 0.06 0.12 0.13 -0.04 1.89 2.15 1xveE1 ILE 110 HG12 0.07 -0.06 -0.03 -0.04 1.49 1.43 1xveE1 ILE 110 HG13 0.08 0.25 0.05 -0.04 1.21 1.55 1xveE1 ILE 110 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 1xveE1 ILE 110 HD13 0.03 -0.04 -0.22 -0.04 0.88 0.61 1xveE1 HIS 111 H 0.20 0.49 -0.10 -0.55 8.41 8.45 1xveE1 HIS 111 HA 0.07 0.03 0.44 -0.75 4.63 4.42 1xveE1 HIS 111 HB2 0.01 0.09 0.07 -0.04 3.26 3.39 1xveE1 HIS 111 HB3 0.05 0.03 0.11 -0.04 3.20 3.33 1xveE1 HIS 111 HD2 0.14 -0.06 -0.09 -0.04 6.97 6.90 1xveE1 HIS 111 HE1 -0.03 0.05 0.03 -0.04 7.75 7.75 1xveE1 ILE 112 H 0.19 0.64 0.04 -0.55 8.25 8.57 1xveE1 ILE 112 HA 0.11 -0.01 0.38 -0.75 4.18 3.90 1xveE1 ILE 112 HB 0.16 0.14 0.11 -0.04 1.89 2.26 1xveE1 ILE 112 HG12 -0.11 -0.06 0.04 -0.04 1.49 1.32 1xveE1 ILE 112 HG13 -0.02 0.00 0.11 -0.04 1.21 1.26 1xveE1 ILE 112 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1xveE1 ILE 112 HD13 -0.32 -0.01 -0.02 -0.04 0.88 0.49 1xveE1 GLY 113 H 0.21 0.51 -0.31 -0.55 8.43 8.29 1xveE1 GLY 113 HA2 0.15 0.03 0.40 -0.51 4.01 4.07 1xveE1 GLY 113 HA3 0.17 0.13 0.29 -0.51 4.01 4.10 1xveE1 PHE 114 H 0.36 0.44 -0.34 -0.55 8.34 8.24 1xveE1 PHE 114 HA 0.31 -0.03 0.36 -0.75 4.62 4.51 1xveE1 PHE 114 HB2 0.10 0.11 0.16 -0.04 3.15 3.48 1xveE1 PHE 114 HB3 0.13 0.21 0.20 -0.04 3.06 3.55 1xveE1 PHE 114 HD2 0.04 0.03 -0.10 -0.04 7.28 7.21 1xveE1 PHE 114 HE2 -0.46 0.00 -0.11 -0.04 7.38 6.78 1xveE1 PHE 114 HZ -0.02 -0.03 -0.08 -0.04 7.32 7.15 1xveE1 ARG 115 H 0.36 0.50 -0.17 -0.55 8.46 8.60 1xveE1 ARG 115 HA 0.38 -0.03 0.45 -0.75 4.34 4.38 1xveE1 ARG 115 HB2 0.19 0.14 0.13 -0.04 1.90 2.31 1xveE1 ARG 115 HB3 0.22 -0.04 0.01 -0.04 1.80 1.95 1xveE1 ARG 115 HG2 0.47 -0.06 -0.00 -0.04 1.67 2.03 1xveE1 ARG 115 HG3 0.48 0.18 0.01 -0.04 1.67 2.30 1xveE1 ARG 115 HD2 0.14 -0.04 -0.04 -0.04 3.22 3.25 1xveE1 ARG 115 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 1xveE1 GLN 116 H 0.11 0.51 -0.19 -0.55 8.47 8.36 1xveE1 GLN 116 HA 0.02 0.01 0.38 -0.75 4.36 4.02 1xveE1 GLN 116 HB2 0.04 0.09 0.08 -0.04 2.15 2.33 1xveE1 GLN 116 HB3 0.00 -0.03 -0.09 -0.04 2.02 1.86 1xveE1 GLN 116 HG2 0.01 -0.04 -0.10 -0.04 2.40 2.23 1xveE1 GLN 116 HG3 0.05 0.11 0.00 -0.04 2.39 2.51 1xveE1 GLN 116 HE21 0.00 0.05 -0.02 -0.04 6.97 6.96 1xveE1 GLN 116 HE22 -0.05 0.25 0.00 -0.04 7.69 7.86 1xveE1 ALA 117 H -0.03 0.31 -0.31 -0.55 8.40 7.82 1xveE1 ALA 117 HA -0.16 0.16 0.83 -0.75 4.34 4.41 1xveE1 ALA 117 HB3 -0.38 -0.02 0.04 -0.04 1.41 1.01 1xveE1 TYR 118 H -0.13 0.55 0.04 -0.55 8.29 8.20 1xveE1 TYR 118 HA -0.06 0.20 1.07 -0.75 4.56 5.02 1xveE1 TYR 118 HB2 -0.66 0.13 0.02 -0.04 3.06 2.52 1xveE1 TYR 118 HB3 -0.11 -0.14 0.07 -0.04 2.98 2.77 1xveE1 TYR 118 HD2 -0.10 0.03 -0.03 -0.04 7.15 7.00 1xveE1 TYR 118 HE2 0.12 -0.03 -0.08 -0.04 6.85 6.82 1xveE1 LYS 119 H -0.13 0.36 -0.03 -0.55 8.42 8.07 1xveE1 LYS 119 HA -1.67 -0.02 0.39 -0.75 4.32 2.26 1xveE1 LYS 119 HB2 -0.12 0.24 0.21 -0.04 1.87 2.16 1xveE1 LYS 119 HB3 -0.18 0.00 0.03 -0.04 1.79 1.60 1xveE1 LYS 119 HG2 -0.32 0.16 -0.00 -0.04 1.46 1.25 1xveE1 LYS 119 HG3 -0.31 -0.10 0.07 -0.04 1.46 1.08 1xveE1 LYS 119 HD2 -0.07 0.02 -0.04 -0.04 1.69 1.56 1xveE1 LYS 119 HD3 -0.04 -0.08 -0.01 -0.04 1.68 1.51 1xveE1 LYS 119 HE2 0.08 -0.08 -0.02 -0.04 2.99 2.93 1xveE1 LYS 119 HE3 0.01 0.23 -0.01 -0.04 2.99 3.17 1xveE1 PRO 120 HA -0.22 0.03 0.43 -0.51 4.44 4.18 1xveE1 PRO 120 HB2 -0.18 -0.01 0.03 -0.04 2.28 2.08 1xveE1 PRO 120 HB3 -0.14 -0.01 0.09 -0.04 2.02 1.92 1xveE1 PRO 120 HG2 -0.15 -0.08 0.06 -0.04 2.03 1.82 1xveE1 PRO 120 HG3 -0.20 0.30 -0.02 -0.04 2.03 2.07 1xveE1 PRO 120 HD2 -0.74 0.07 0.19 -0.04 3.68 3.16 1xveE1 PRO 120 HD3 -1.94 0.09 0.17 -0.04 3.65 1.93 1xveE1 PRO 121 HA -0.16 0.04 0.23 -0.51 4.44 4.04 1xveE1 PRO 121 HB2 -0.14 0.05 0.02 -0.04 2.28 2.17 1xveE1 PRO 121 HB3 -0.10 -0.02 0.06 -0.04 2.02 1.92 1xveE1 PRO 121 HG2 -0.15 0.03 -0.10 -0.04 2.03 1.76 1xveE1 PRO 121 HG3 -0.12 0.16 0.10 -0.04 2.03 2.13 1xveE1 PRO 121 HD2 -0.14 0.14 0.32 -0.04 3.68 3.97 1xveE1 PRO 121 HD3 -0.12 0.03 0.11 -0.04 3.65 3.62 1xveE1 ILE 122 H -0.19 0.61 0.11 -0.55 8.25 8.23 1xveE1 ILE 122 HA -0.26 -0.04 0.61 -0.75 4.18 3.73 1xveE1 ILE 122 HB -0.11 0.15 -0.12 -0.04 1.89 1.77 1xveE1 ILE 122 HG12 -0.16 0.09 -0.10 -0.04 1.49 1.29 1xveE1 ILE 122 HG13 -0.09 0.17 -0.05 -0.04 1.21 1.20 1xveE1 ILE 122 HG23 -0.03 0.03 0.02 -0.04 0.93 0.91 1xveE1 ILE 122 HD13 -0.47 -0.04 -0.03 -0.04 0.88 0.30 1xveE1 MET 123 H -0.07 0.62 -0.08 -0.55 8.47 8.39 1xveE1 MET 123 HA 0.04 0.07 0.69 -0.75 4.52 4.58 1xveE1 MET 123 HB2 0.19 -0.08 0.06 -0.04 2.15 2.29 1xveE1 MET 123 HB3 0.15 0.16 0.05 -0.04 2.03 2.35 1xveE1 MET 123 HG2 0.24 0.12 -0.18 -0.04 2.63 2.77 1xveE1 MET 123 HG3 0.10 -0.07 -0.00 -0.04 2.56 2.55 1xveE1 MET 123 HE3 -0.07 -0.02 -0.04 -0.04 2.10 1.93 1xveE1 PRO 124 HA -0.12 0.10 0.42 -0.51 4.44 4.34 1xveE1 PRO 124 HB2 0.26 -0.24 0.06 -0.04 2.28 2.31 1xveE1 PRO 124 HB3 -0.04 0.13 0.12 -0.04 2.02 2.19 1xveE1 PRO 124 HG2 0.07 -0.03 -0.26 -0.04 2.03 1.76 1xveE1 PRO 124 HG3 -0.11 0.34 -0.02 -0.04 2.03 2.21 1xveE1 PRO 124 HD2 0.10 -0.09 0.05 -0.04 3.68 3.70 1xveE1 PRO 124 HD3 0.01 0.24 0.03 -0.04 3.65 3.89 1xveE1 VAL 125 H -0.02 0.20 0.19 -0.55 8.24 8.06 1xveE1 VAL 125 HA 0.14 0.12 0.26 -0.75 4.13 3.89 1xveE1 VAL 125 HB 0.07 0.03 0.11 -0.04 2.12 2.29 1xveE1 VAL 125 HG13 -0.01 0.03 0.12 -0.04 0.97 1.07 1xveE1 VAL 125 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.81 1xveE1 ASN 126 H 0.01 0.14 -0.19 -0.55 8.53 7.94 1xveE1 ASN 126 HA -0.02 0.07 0.35 -0.75 4.76 4.40 1xveE1 ASN 126 HB2 -0.19 0.03 0.09 -0.04 2.88 2.77 1xveE1 ASN 126 HB3 -0.24 0.03 -0.01 -0.04 2.79 2.53 1xveE1 ASN 126 HD21 -0.03 0.02 0.03 -0.04 7.03 7.01 1xveE1 ASN 126 HD22 -0.08 0.06 0.05 -0.04 7.74 7.73 1xveE1 TYR 127 H 0.12 0.21 -0.19 -0.55 8.29 7.87 1xveE1 TYR 127 HA 0.06 0.05 0.44 -0.75 4.56 4.36 1xveE1 TYR 127 HB2 0.09 0.13 0.02 -0.04 3.06 3.27 1xveE1 TYR 127 HB3 0.09 -0.01 -0.08 -0.04 2.98 2.94 1xveE1 TYR 127 HD2 0.04 0.04 0.00 -0.04 7.15 7.19 1xveE1 TYR 127 HE2 0.10 0.19 0.10 -0.04 6.85 7.19 1xveE1 PHE 128 H 0.34 0.50 -0.25 -0.55 8.34 8.38 1xveE1 PHE 128 HA 0.31 0.03 0.33 -0.75 4.62 4.53 1xveE1 PHE 128 HB2 0.10 0.10 -0.10 -0.04 3.15 3.20 1xveE1 PHE 128 HB3 0.08 0.01 0.05 -0.04 3.06 3.17 1xveE1 PHE 128 HD2 0.01 0.00 -0.19 -0.04 7.28 7.06 1xveE1 PHE 128 HE2 -0.11 0.03 -0.13 -0.04 7.38 7.13 1xveE1 PHE 128 HZ 0.11 0.01 -0.00 -0.04 7.32 7.40 1xveE1 LEU 129 H 0.20 0.84 0.02 -0.55 8.37 8.88 1xveE1 LEU 129 HA 0.02 0.04 0.52 -0.75 4.35 4.18 1xveE1 LEU 129 HB2 0.07 0.09 0.09 -0.04 1.64 1.85 1xveE1 LEU 129 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 1xveE1 LEU 129 HG 0.22 0.04 0.06 -0.04 1.64 1.92 1xveE1 LEU 129 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 1xveE1 LEU 129 HD23 0.17 -0.00 -0.01 -0.04 0.89 1.01 1xveE1 ASP 130 H 0.03 0.41 -0.31 -0.55 8.40 7.98 1xveE1 ASP 130 HA -0.03 0.03 0.42 -0.75 4.63 4.29 1xveE1 ASP 130 HB2 -0.03 0.20 0.18 -0.04 2.71 3.02 1xveE1 ASP 130 HB3 0.02 0.11 0.13 -0.04 2.70 2.92 1xveE1 GLY 131 H -0.03 0.47 -0.25 -0.55 8.43 8.07 1xveE1 GLY 131 HA2 -0.22 -0.00 0.47 -0.51 4.01 3.74 1xveE1 GLY 131 HA3 -0.31 0.10 0.30 -0.51 4.01 3.60 1xveE1 GLU 132 H -0.22 0.55 -0.11 -0.55 8.60 8.27 1xveE1 GLU 132 HA -0.15 -0.02 0.36 -0.75 4.29 3.72 1xveE1 GLU 132 HB2 -0.08 0.09 0.24 -0.04 2.09 2.29 1xveE1 GLU 132 HB3 -0.00 -0.01 -0.06 -0.04 1.99 1.87 1xveE1 GLU 132 HG2 -0.38 0.07 0.02 -0.04 2.34 2.01 1xveE1 GLU 132 HG3 0.05 -0.02 0.01 -0.04 2.34 2.34 1xveE1 ARG 133 H -0.08 0.42 -0.49 -0.55 8.46 7.76 1xveE1 ARG 133 HA -0.03 0.00 0.40 -0.75 4.34 3.96 1xveE1 ARG 133 HB2 -0.03 0.01 0.11 -0.04 1.90 1.95 1xveE1 ARG 133 HB3 -0.06 0.32 0.20 -0.04 1.80 2.22 1xveE1 ARG 133 HG2 -0.04 -0.01 -0.28 -0.04 1.67 1.30 1xveE1 ARG 133 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.57 1xveE1 ARG 133 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1xveE1 ARG 133 HD3 -0.03 0.04 0.05 -0.04 3.22 3.23 1xveE1 GLN 134 H -0.13 0.39 -0.05 -0.55 8.47 8.13 1xveE1 GLN 134 HA -0.08 0.07 0.59 -0.75 4.36 4.19 1xveE1 GLN 134 HB2 -0.16 0.03 0.20 -0.04 2.15 2.18 1xveE1 GLN 134 HB3 -0.11 -0.02 0.03 -0.04 2.02 1.88 1xveE1 GLN 134 HG2 -0.06 -0.02 0.01 -0.04 2.40 2.29 1xveE1 GLN 134 HG3 -0.07 0.05 0.04 -0.04 2.39 2.37 1xveE1 GLN 134 HE21 -0.05 -0.03 -0.03 -0.04 6.97 6.82 1xveE1 GLN 134 HE22 -0.06 0.00 -0.01 -0.04 7.69 7.58 1xveE1 LEU 135 H -0.28 0.76 0.10 -0.55 8.37 8.40 1xveE1 LEU 135 HA -0.22 0.01 0.38 -0.75 4.35 3.77 1xveE1 LEU 135 HB2 -0.82 0.04 0.07 -0.04 1.64 0.90 1xveE1 LEU 135 HB3 -0.78 -0.05 -0.02 -0.04 1.64 0.74 1xveE1 LEU 135 HG -0.51 0.07 0.08 -0.04 1.64 1.23 1xveE1 LEU 135 HD13 -1.01 -0.01 -0.10 -0.04 0.93 -0.22 1xveE1 LEU 135 HD23 -0.30 -0.02 -0.13 -0.04 0.89 0.40 1xveE1 GLY 136 H -0.10 0.53 -0.14 -0.55 8.43 8.17 1xveE1 GLY 136 HA2 0.25 -0.05 0.33 -0.51 4.01 4.03 1xveE1 GLY 136 HA3 0.12 0.15 0.29 -0.51 4.01 4.06 1xveE1 THR 137 H -0.03 0.33 -0.47 -0.55 8.28 7.56 1xveE1 THR 137 HA -0.01 -0.02 0.39 -0.75 4.39 3.99 1xveE1 THR 137 HB -0.04 0.18 0.22 -0.04 4.32 4.64 1xveE1 THR 137 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.02 1xveE1 ARG 138 H -0.04 0.49 -0.03 -0.55 8.46 8.33 1xveE1 ARG 138 HA -0.02 0.02 0.41 -0.75 4.34 3.99 1xveE1 ARG 138 HB2 -0.04 0.03 0.08 -0.04 1.90 1.92 1xveE1 ARG 138 HB3 -0.04 0.03 0.08 -0.04 1.80 1.83 1xveE1 ARG 138 HG2 -0.03 0.13 -0.18 -0.04 1.67 1.55 1xveE1 ARG 138 HG3 -0.02 -0.08 -0.16 -0.04 1.67 1.36 1xveE1 ARG 138 HD2 -0.02 -0.06 0.02 -0.04 3.22 3.11 1xveE1 ARG 138 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 1xveE1 LEU 139 H 0.01 0.59 -0.10 -0.55 8.37 8.33 1xveE1 LEU 139 HA -0.01 -0.05 0.32 -0.75 4.35 3.87 1xveE1 LEU 139 HB2 0.10 0.02 0.02 -0.04 1.64 1.74 1xveE1 LEU 139 HB3 0.09 0.14 0.10 -0.04 1.64 1.93 1xveE1 LEU 139 HG -0.01 0.01 -0.22 -0.04 1.64 1.38 1xveE1 LEU 139 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1xveE1 LEU 139 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1xveE1 MET 140 H 0.00 0.61 -0.20 -0.55 8.47 8.34 1xveE1 MET 140 HA -0.02 -0.02 0.48 -0.75 4.52 4.20 1xveE1 MET 140 HB2 -0.01 0.17 0.17 -0.04 2.15 2.43 1xveE1 MET 140 HB3 -0.03 -0.07 0.00 -0.04 2.03 1.90 1xveE1 MET 140 HG2 -0.02 -0.07 0.03 -0.04 2.63 2.53 1xveE1 MET 140 HG3 -0.00 0.12 0.06 -0.04 2.56 2.69 1xveE1 MET 140 HE3 -0.00 0.00 -0.11 -0.04 2.10 1.95 1xveE1 GLU 141 H -0.02 0.58 -0.07 -0.55 8.60 8.54 1xveE1 GLU 141 HA -0.02 -0.04 0.37 -0.75 4.29 3.85 1xveE1 GLU 141 HB2 -0.02 0.14 0.25 -0.04 2.09 2.41 1xveE1 GLU 141 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 1xveE1 GLU 141 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.24 1xveE1 GLU 141 HG3 -0.02 0.17 0.08 -0.04 2.34 2.53 1xveE1 LEU 142 H -0.03 0.59 -0.16 -0.55 8.37 8.22 1xveE1 LEU 142 HA -0.03 0.06 0.51 -0.75 4.35 4.13 1xveE1 LEU 142 HB2 -0.06 0.07 0.09 -0.04 1.64 1.71 1xveE1 LEU 142 HB3 -0.07 -0.19 -0.03 -0.04 1.64 1.30 1xveE1 LEU 142 HG -0.02 0.07 -0.06 -0.04 1.64 1.59 1xveE1 LEU 142 HD13 -0.02 -0.02 -0.30 -0.04 0.93 0.56 1xveE1 LEU 142 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 1xveE1 ARG 143 H -0.06 0.55 -0.04 -0.55 8.46 8.36 1xveE1 ARG 143 HA -0.14 0.00 0.49 -0.75 4.34 3.94 1xveE1 ARG 143 HB2 -0.04 0.09 0.24 -0.04 1.90 2.15 1xveE1 ARG 143 HB3 0.00 -0.05 -0.04 -0.04 1.80 1.67 1xveE1 ARG 143 HG2 -0.21 -0.05 0.05 -0.04 1.67 1.42 1xveE1 ARG 143 HG3 -0.13 0.02 0.09 -0.04 1.67 1.61 1xveE1 ARG 143 HD2 -0.05 0.00 -0.08 -0.04 3.22 3.05 1xveE1 ARG 143 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1xveE1 ASN 144 H -0.02 0.84 0.03 -0.55 8.53 8.83 1xveE1 ASN 144 HA 0.08 0.05 0.54 -0.75 4.76 4.67 1xveE1 ASN 144 HB2 -0.04 0.13 0.05 -0.04 2.88 2.99 1xveE1 ASN 144 HB3 -0.08 -0.11 0.14 -0.04 2.79 2.70 1xveE1 ASN 144 HD21 -0.07 -0.06 0.01 -0.04 7.03 6.88 1xveE1 ASN 144 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.63 1xveE1 LEU 145 H -0.00 0.30 -0.70 -0.55 8.37 7.42 1xveE1 LEU 145 HA 0.02 -0.02 0.62 -0.75 4.35 4.21 1xveE1 LEU 145 HB2 -0.01 0.24 0.14 -0.04 1.64 1.97 1xveE1 LEU 145 HB3 -0.01 0.06 0.13 -0.04 1.64 1.78 1xveE1 LEU 145 HG 0.01 -0.06 -0.06 -0.04 1.64 1.49 1xveE1 LEU 145 HD13 0.01 -0.01 0.05 -0.04 0.93 0.93 1xveE1 LEU 145 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1xveE1 ASN 146 H 0.05 0.14 0.21 -0.55 8.53 8.38 1xveE1 ASN 146 HA 0.09 -0.04 0.37 -0.75 4.76 4.43 1xveE1 ASN 146 HB2 0.03 0.20 -0.09 -0.04 2.88 2.97 1xveE1 ASN 146 HB3 0.05 -0.09 0.22 -0.04 2.79 2.92 1xveE1 ASN 146 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 1xveE1 ASN 146 HD22 0.02 0.07 -0.12 -0.04 7.74 7.67 1xveE1 TYR 147 H 0.12 0.19 -0.27 -0.55 8.29 7.78 1xveE1 TYR 147 HA -0.17 0.22 0.27 -0.75 4.56 4.13 1xveE1 TYR 147 HB2 -0.19 0.11 0.03 -0.04 3.06 2.97 1xveE1 TYR 147 HB3 -0.52 -0.08 0.01 -0.04 2.98 2.34 1xveE1 TYR 147 HD2 -0.97 0.11 -0.11 -0.04 7.15 6.15 1xveE1 TYR 147 HE2 -0.19 -0.03 -0.04 -0.04 6.85 6.55 1xveE1 TYR 148 H 0.22 0.00 -0.33 -0.55 8.29 7.63 1xveE1 TYR 148 HA -0.01 0.33 1.09 -0.75 4.56 5.21 1xveE1 TYR 148 HB2 0.06 -0.02 -0.03 -0.04 3.06 3.03 1xveE1 TYR 148 HB3 0.05 0.00 0.11 -0.04 2.98 3.10 1xveE1 TYR 148 HD2 0.10 -0.01 -0.03 -0.04 7.15 7.17 1xveE1 TYR 148 HE2 0.10 0.00 -0.03 -0.04 6.85 6.88 1xveE1 ASP 149 H 0.08 0.36 -0.08 -0.55 8.40 8.21 1xveE1 ASP 149 HA 0.07 0.04 0.37 -0.75 4.63 4.36 1xveE1 ASP 149 HB2 0.04 0.13 0.10 -0.04 2.71 2.94 1xveE1 ASP 149 HB3 0.04 -0.03 0.07 -0.04 2.70 2.74 1xveE1 THR 150 H 0.01 0.16 -0.26 -0.55 8.28 7.64 1xveE1 THR 150 HA 0.03 0.13 0.68 -0.75 4.39 4.47 1xveE1 THR 150 HB -0.00 0.02 0.05 -0.04 4.32 4.36 1xveE1 THR 150 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 1xveE1 PRO 151 HA 0.03 0.14 0.50 -0.51 4.44 4.60 1xveE1 PRO 151 HB2 0.02 -0.18 0.10 -0.04 2.28 2.18 1xveE1 PRO 151 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 1xveE1 PRO 151 HG2 0.02 0.03 0.12 -0.04 2.03 2.16 1xveE1 PRO 151 HG3 0.03 0.14 0.08 -0.04 2.03 2.24 1xveE1 PRO 151 HD2 0.02 0.00 0.26 -0.04 3.68 3.92 1xveE1 PRO 151 HD3 0.03 0.47 0.40 -0.04 3.65 4.50 1xveE1 LEU 152 H 0.03 0.20 0.19 -0.55 8.37 8.24 1xveE1 LEU 152 HA 0.02 0.12 0.36 -0.75 4.35 4.09 1xveE1 LEU 152 HB2 0.02 -0.04 0.13 -0.04 1.64 1.71 1xveE1 LEU 152 HB3 0.02 0.03 0.00 -0.04 1.64 1.65 1xveE1 LEU 152 HG 0.03 0.02 0.12 -0.04 1.64 1.77 1xveE1 LEU 152 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1xveE1 LEU 152 HD23 0.02 0.02 0.03 -0.04 0.89 0.91 1xveE1 GLU 153 H 0.01 0.07 -0.21 -0.55 8.60 7.93 1xveE1 GLU 153 HA 0.01 0.08 0.36 -0.75 4.29 3.98 1xveE1 GLU 153 HB2 0.01 -0.04 0.06 -0.04 2.09 2.07 1xveE1 GLU 153 HB3 0.00 0.07 -0.01 -0.04 1.99 2.00 1xveE1 GLU 153 HG2 0.00 0.04 0.02 -0.04 2.34 2.37 1xveE1 GLU 153 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1xveE1 GLU 154 H 0.01 0.14 -0.26 -0.55 8.60 7.95 1xveE1 GLU 154 HA 0.00 0.09 0.54 -0.75 4.29 4.17 1xveE1 GLU 154 HB2 0.01 -0.05 0.10 -0.04 2.09 2.12 1xveE1 GLU 154 HB3 0.03 0.08 0.03 -0.04 1.99 2.09 1xveE1 GLU 154 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.28 1xveE1 GLU 154 HG3 0.00 -0.00 0.04 -0.04 2.34 2.33 1xveE1 LEU 155 H 0.03 0.67 -0.05 -0.55 8.37 8.47 1xveE1 LEU 155 HA 0.11 0.01 0.35 -0.75 4.35 4.07 1xveE1 LEU 155 HB2 0.03 0.08 -0.04 -0.04 1.64 1.66 1xveE1 LEU 155 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 1xveE1 LEU 155 HG 0.08 -0.03 -0.14 -0.04 1.64 1.50 1xveE1 LEU 155 HD13 0.17 -0.01 0.05 -0.04 0.93 1.10 1xveE1 LEU 155 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 1xveE1 ARG 156 H 0.02 0.54 -0.40 -0.55 8.46 8.07 1xveE1 ARG 156 HA 0.03 -0.00 0.44 -0.75 4.34 4.06 1xveE1 ARG 156 HB2 0.01 0.19 0.12 -0.04 1.90 2.18 1xveE1 ARG 156 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.71 1xveE1 ARG 156 HG2 0.02 -0.07 0.00 -0.04 1.67 1.58 1xveE1 ARG 156 HG3 0.02 0.13 0.06 -0.04 1.67 1.83 1xveE1 ARG 156 HD2 0.01 0.02 -0.05 -0.04 3.22 3.15 1xveE1 ARG 156 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1xveE1 LYS 157 H -0.00 0.29 -0.17 -0.55 8.42 7.98 1xveE1 LYS 157 HA -0.04 0.06 0.46 -0.75 4.32 4.05 1xveE1 LYS 157 HB2 -0.03 0.12 0.21 -0.04 1.87 2.14 1xveE1 LYS 157 HB3 -0.05 -0.03 0.02 -0.04 1.79 1.68 1xveE1 LYS 157 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 1xveE1 LYS 157 HG3 -0.01 0.17 0.14 -0.04 1.46 1.71 1xveE1 LYS 157 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 1xveE1 LYS 157 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 1xveE1 LYS 157 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1xveE1 LYS 157 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.94 1xveE1 GLN 158 H -0.03 0.51 -0.06 -0.55 8.47 8.35 1xveE1 GLN 158 HA -0.31 0.02 0.38 -0.75 4.36 3.69 1xveE1 GLN 158 HB2 0.12 0.05 0.12 -0.04 2.15 2.40 1xveE1 GLN 158 HB3 -0.46 -0.05 -0.00 -0.04 2.02 1.47 1xveE1 GLN 158 HG2 -0.09 -0.03 -0.01 -0.04 2.40 2.22 1xveE1 GLN 158 HG3 0.01 0.19 -0.07 -0.04 2.39 2.48 1xveE1 GLN 158 HE21 0.18 -0.01 -0.03 -0.04 6.97 7.07 1xveE1 GLN 158 HE22 0.06 -0.00 -0.03 -0.04 7.69 7.68 1xveE1 ARG 159 H 0.03 0.55 -0.13 -0.55 8.46 8.37 1xveE1 ARG 159 HA 0.12 -0.01 0.44 -0.75 4.34 4.13 1xveE1 ARG 159 HB2 0.21 -0.03 0.11 -0.04 1.90 2.14 1xveE1 ARG 159 HB3 0.08 0.01 0.17 -0.04 1.80 2.01 1xveE1 ARG 159 HG2 0.11 -0.07 -0.03 -0.04 1.67 1.64 1xveE1 ARG 159 HG3 0.09 -0.00 -0.28 -0.04 1.67 1.44 1xveE1 ARG 159 HD2 0.19 -0.02 -0.03 -0.04 3.22 3.32 1xveE1 ARG 159 HD3 0.21 0.07 0.09 -0.04 3.22 3.55 1xveE1 GLY 160 H -0.03 0.42 -0.22 -0.55 8.43 8.05 1xveE1 GLY 160 HA2 -0.05 0.06 0.29 -0.51 4.01 3.80 1xveE1 GLY 160 HA3 -0.05 0.11 0.68 -0.51 4.01 4.24 1xveE1 VAL 161 H 0.01 0.21 0.11 -0.55 8.24 8.02 1xveE1 VAL 161 HA 0.02 0.13 0.53 -0.75 4.13 4.05 1xveE1 VAL 161 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 1xveE1 VAL 161 HG13 0.04 0.00 -0.04 -0.04 0.97 0.94 1xveE1 VAL 161 HG23 0.02 0.00 -0.14 -0.04 0.95 0.79 1xveE1 ARG 162 H 0.00 0.17 0.10 -0.55 8.46 8.18 1xveE1 ARG 162 HA -0.00 0.15 0.70 -0.75 4.34 4.44 1xveE1 ARG 162 HB2 -0.00 0.06 0.05 -0.04 1.90 1.97 1xveE1 ARG 162 HB3 0.00 -0.05 0.17 -0.04 1.80 1.88 1xveE1 ARG 162 HG2 0.00 0.07 -0.25 -0.04 1.67 1.46 1xveE1 ARG 162 HG3 -0.00 0.01 -0.02 -0.04 1.67 1.62 1xveE1 ARG 162 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 1xveE1 ARG 162 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.09 1xveE1 VAL 163 H 0.00 0.22 -0.03 -0.55 8.24 7.89 1xveE1 VAL 163 HA 0.01 0.01 0.46 -0.75 4.13 3.86 1xveE1 VAL 163 HB -0.00 0.01 0.11 -0.04 2.12 2.20 1xveE1 VAL 163 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 1xveE1 VAL 163 HG23 0.00 0.03 -0.04 -0.04 0.95 0.89 1xveE1 VAL 164 H 0.03 0.14 0.25 -0.55 8.24 8.11 1xveE1 VAL 164 HA 0.03 0.16 0.64 -0.75 4.13 4.21 1xveE1 VAL 164 HB 0.04 -0.03 0.12 -0.04 2.12 2.21 1xveE1 VAL 164 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 1xveE1 VAL 164 HG23 0.01 0.08 0.02 -0.04 0.95 1.02 1xveE1 HIS 165 H 0.08 0.14 0.08 -0.55 8.41 8.16 1xveE1 HIS 165 HA 0.00 0.11 0.53 -0.75 4.63 4.51 1xveE1 HIS 165 HB2 -0.00 0.14 -0.26 -0.04 3.26 3.09 1xveE1 HIS 165 HB3 -0.00 -0.05 -0.08 -0.04 3.20 3.02 1xveE1 HIS 165 HD2 0.00 -0.08 -0.37 -0.04 6.97 6.48 1xveE1 HIS 165 HE1 0.00 -0.03 0.03 -0.04 7.75 7.70 1xveE1 LEU 166 H -0.71 0.29 0.18 -0.55 8.37 7.58 1xveE1 LEU 166 HA -0.04 0.18 0.75 -0.75 4.35 4.48 1xveE1 LEU 166 HB2 -0.14 -0.00 -0.05 -0.04 1.64 1.41 1xveE1 LEU 166 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.47 1xveE1 LEU 166 HG -0.05 -0.04 -0.43 -0.04 1.64 1.08 1xveE1 LEU 166 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 1xveE1 LEU 166 HD23 -0.00 0.06 0.05 -0.04 0.89 0.95 1xveE1 GLN 167 H -0.02 0.24 0.03 -0.55 8.47 8.17 1xveE1 GLN 167 HA -0.04 0.08 0.65 -0.75 4.36 4.30 1xveE1 GLN 167 HB2 0.08 -0.05 -0.04 -0.04 2.15 2.10 1xveE1 GLN 167 HB3 0.04 0.07 0.00 -0.04 2.02 2.10 1xveE1 GLN 167 HG2 0.07 0.01 0.09 -0.04 2.40 2.53 1xveE1 GLN 167 HG3 0.23 0.14 -0.10 -0.04 2.39 2.62 1xveE1 GLN 167 HE21 0.07 -0.01 -0.03 -0.04 6.97 6.95 1xveE1 GLN 167 HE22 0.42 0.02 -0.04 -0.04 7.69 8.05 1xveE1 SER 168 H -0.02 0.12 -0.00 -0.55 8.46 8.01 1xveE1 SER 168 HA -0.00 0.18 0.48 -0.75 4.49 4.40 1xveE1 SER 168 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 1xveE1 SER 168 HB3 -0.01 0.01 0.02 -0.04 3.93 3.90