============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 5 0.840 23.047 1.383 -5.333 -99.200 -91.000 HIS 9 0.900 6.072 5.879 -7.589 -99.200 -91.000 TRP 16 1.040 8.626 6.554 3.910 -99.200 -91.000 TRP6 16 1.020 8.865 4.708 2.453 -99.200 -91.000 PHE 20 1.000 16.829 7.267 8.983 -99.200 -91.000 PHE 54 1.000 17.181 -2.805 -4.845 -99.200 -91.000 PHE 71 1.000 18.173 -7.411 -0.160 -99.200 -91.000 TYR 86 0.840 0.258 -7.053 2.741 -99.200 -91.000 HIS 90 0.900 13.724 -14.267 2.473 -99.200 -91.000 TRP 93 1.040 12.960 -9.544 0.152 -99.200 -91.000 TRP6 93 1.020 10.767 -8.838 -0.462 -99.200 -91.000 PHE 103 1.000 -9.670 -4.763 -18.051 -99.200 -91.000 TYR 105 0.840 -14.321 -0.413 -16.750 -99.200 -91.000 TRP 127 1.040 -11.159 -9.997 -23.226 -99.200 -91.000 TRP6 127 1.020 -11.716 -7.816 -22.479 -99.200 -91.000 TRP 131 1.040 -5.589 -7.159 -23.535 -99.200 -91.000 TRP6 131 1.020 -3.541 -7.507 -22.408 -99.200 -91.000 PHE 140 1.000 2.188 -6.738 -18.314 -99.200 -91.000 TRP 159 1.040 -2.494 -14.031 -20.117 -99.200 -91.000 TRP6 159 1.020 -1.228 -12.083 -19.654 -99.200 -91.000 PHE 167 1.000 1.062 -5.570 -25.456 -99.200 -91.000 TYR 170 0.840 -0.838 3.091 -25.678 -99.200 -91.000 TYR 191 0.840 1.472 -2.854 -10.168 -99.200 -91.000 HIS 192 0.900 -3.432 0.988 -5.659 -99.200 -91.000 TYR 193 0.840 1.009 3.018 -8.290 -99.200 -91.000 TYR 194 0.840 0.678 4.055 -12.708 -99.200 -91.000 PHE 196 1.000 -7.709 5.714 -6.046 -99.200 -91.000 TYR 212 0.840 -13.299 -6.377 -13.185 -99.200 -91.000 TYR 213 0.840 -9.651 -2.226 -7.449 -99.200 -91.000 PHE 214 1.000 -8.721 -8.945 -13.989 -99.200 -91.000 HIS 216 0.900 -14.358 -13.321 -7.078 -99.200 -91.000 PHE 222 1.000 1.831 -9.705 -7.802 -99.200 -91.000 HIS 236 0.900 28.184 4.042 7.377 -99.200 -91.000 PHE 243 1.000 15.386 4.828 4.913 -99.200 -91.000 TRP 246 1.040 11.697 7.208 11.009 -99.200 -91.000 TRP6 246 1.020 10.382 8.151 9.268 -99.200 -91.000 PHE 262 1.000 -4.039 9.305 -3.667 -99.200 -91.000 TYR 264 0.840 -4.052 -0.583 -1.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvyA1 GLY 3 HA2 -0.14 -0.10 0.17 -0.51 4.01 3.43 1xvyA1 GLY 3 HA3 -0.08 0.02 0.20 -0.51 4.01 3.64 1xvyA1 ILE 4 H -0.05 0.61 0.26 -0.55 8.25 8.51 1xvyA1 ILE 4 HA -0.03 0.21 0.93 -0.75 4.18 4.53 1xvyA1 ILE 4 HB -0.04 -0.07 -0.01 -0.04 1.89 1.73 1xvyA1 ILE 4 HG12 0.00 0.15 -0.05 -0.04 1.49 1.56 1xvyA1 ILE 4 HG13 -0.17 -0.11 -0.14 -0.04 1.21 0.75 1xvyA1 ILE 4 HG23 0.02 -0.00 -0.26 -0.04 0.93 0.65 1xvyA1 ILE 4 HD13 -0.29 -0.00 -0.19 -0.04 0.88 0.36 1xvyA1 VAL 5 H 0.01 0.18 0.24 -0.55 8.24 8.12 1xvyA1 VAL 5 HA 0.01 0.27 0.96 -0.75 4.13 4.61 1xvyA1 VAL 5 HB 0.02 0.06 0.17 -0.04 2.12 2.33 1xvyA1 VAL 5 HG13 0.15 -0.02 -0.24 -0.04 0.97 0.82 1xvyA1 VAL 5 HG23 0.04 0.02 -0.10 -0.04 0.95 0.88 1xvyA1 ILE 6 H 0.01 0.81 0.32 -0.55 8.25 8.84 1xvyA1 ILE 6 HA 0.02 0.21 1.12 -0.75 4.18 4.78 1xvyA1 ILE 6 HB -0.05 -0.04 0.02 -0.04 1.89 1.78 1xvyA1 ILE 6 HG12 -0.33 0.02 -0.23 -0.04 1.49 0.90 1xvyA1 ILE 6 HG13 -0.29 0.02 -0.29 -0.04 1.21 0.61 1xvyA1 ILE 6 HG23 0.05 -0.02 -0.41 -0.04 0.93 0.51 1xvyA1 ILE 6 HD13 -1.02 0.00 -0.17 -0.04 0.88 -0.34 1xvyA1 TYR 7 H 0.25 0.54 0.26 -0.55 8.29 8.78 1xvyA1 TYR 7 HA 0.06 0.20 0.86 -0.75 4.56 4.92 1xvyA1 TYR 7 HB2 0.08 0.04 0.26 -0.04 3.06 3.39 1xvyA1 TYR 7 HB3 0.05 -0.06 0.04 -0.04 2.98 2.96 1xvyA1 TYR 7 HD2 -0.13 -0.04 -0.16 -0.04 7.15 6.78 1xvyA1 TYR 7 HE2 -0.06 0.04 -0.12 -0.04 6.85 6.66 1xvyA1 ASN 8 H 0.12 0.80 0.22 -0.55 8.53 9.12 1xvyA1 ASN 8 HA 0.17 0.07 0.84 -0.75 4.76 5.09 1xvyA1 ASN 8 HB2 0.10 0.03 -0.14 -0.04 2.88 2.83 1xvyA1 ASN 8 HB3 0.07 0.01 0.01 -0.04 2.79 2.83 1xvyA1 ASN 8 HD21 0.04 0.08 -0.39 -0.04 7.03 6.72 1xvyA1 ASN 8 HD22 0.05 -0.04 -0.13 -0.04 7.74 7.57 1xvyA1 ALA 9 H 0.11 0.72 0.26 -0.55 8.40 8.94 1xvyA1 ALA 9 HA 0.05 0.50 0.97 -0.75 4.34 5.11 1xvyA1 ALA 9 HB3 0.08 -0.06 -0.03 -0.04 1.41 1.35 1xvyA1 GLN 10 H 0.03 0.07 -0.21 -0.55 8.47 7.81 1xvyA1 GLN 10 HA -0.14 0.04 0.54 -0.75 4.36 4.05 1xvyA1 GLN 10 HB2 0.08 -0.01 -0.10 -0.04 2.15 2.08 1xvyA1 GLN 10 HB3 -0.04 0.09 -0.12 -0.04 2.02 1.90 1xvyA1 GLN 10 HG2 -0.01 0.09 -0.35 -0.04 2.40 2.09 1xvyA1 GLN 10 HG3 0.09 0.10 -0.11 -0.04 2.39 2.44 1xvyA1 GLN 10 HE21 -0.10 -0.01 0.00 -0.04 6.97 6.82 1xvyA1 GLN 10 HE22 -0.03 0.12 0.01 -0.04 7.69 7.75 1xvyA1 HIS 11 H -0.17 0.11 0.08 -0.55 8.41 7.89 1xvyA1 HIS 11 HA -0.04 0.09 0.41 -0.75 4.63 4.34 1xvyA1 HIS 11 HB2 -0.19 -0.01 0.12 -0.04 3.26 3.14 1xvyA1 HIS 11 HB3 -0.11 -0.04 0.02 -0.04 3.20 3.02 1xvyA1 HIS 11 HD2 -0.02 0.01 0.05 -0.04 6.97 6.96 1xvyA1 HIS 11 HE1 -0.40 -0.00 0.02 -0.04 7.75 7.32 1xvyA1 GLU 12 H 0.06 0.17 0.16 -0.55 8.60 8.45 1xvyA1 GLU 12 HA 0.01 0.11 0.29 -0.75 4.29 3.94 1xvyA1 GLU 12 HB2 0.03 -0.02 0.13 -0.04 2.09 2.18 1xvyA1 GLU 12 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 1xvyA1 GLU 12 HG2 0.02 0.02 0.01 -0.04 2.34 2.36 1xvyA1 GLU 12 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 1xvyA1 ASN 13 H -0.02 0.08 -0.11 -0.55 8.53 7.94 1xvyA1 ASN 13 HA -0.04 0.14 0.45 -0.75 4.76 4.56 1xvyA1 ASN 13 HB2 -0.08 0.09 -0.01 -0.04 2.88 2.84 1xvyA1 ASN 13 HB3 -0.05 0.05 0.07 -0.04 2.79 2.82 1xvyA1 ASN 13 HD21 -0.17 0.02 -0.12 -0.04 7.03 6.72 1xvyA1 ASN 13 HD22 -0.10 0.08 -0.10 -0.04 7.74 7.58 1xvyA1 LEU 14 H -0.15 0.04 -0.28 -0.55 8.37 7.44 1xvyA1 LEU 14 HA -0.38 0.09 0.35 -0.75 4.35 3.67 1xvyA1 LEU 14 HB2 -0.36 -0.04 0.04 -0.04 1.64 1.25 1xvyA1 LEU 14 HB3 -0.33 0.04 0.07 -0.04 1.64 1.38 1xvyA1 LEU 14 HG -1.61 0.02 -0.34 -0.04 1.64 -0.32 1xvyA1 LEU 14 HD13 -0.98 0.02 -0.04 -0.04 0.93 -0.11 1xvyA1 LEU 14 HD23 -0.54 -0.00 -0.07 -0.04 0.89 0.24 1xvyA1 VAL 15 H -0.15 0.44 -0.19 -0.55 8.24 7.78 1xvyA1 VAL 15 HA 0.11 0.04 0.28 -0.75 4.13 3.80 1xvyA1 VAL 15 HB 0.05 0.05 -0.04 -0.04 2.12 2.13 1xvyA1 VAL 15 HG13 0.23 0.00 -0.14 -0.04 0.97 1.01 1xvyA1 VAL 15 HG23 0.10 0.00 -0.15 -0.04 0.95 0.86 1xvyA1 LYS 16 H -0.02 0.63 -0.20 -0.55 8.42 8.28 1xvyA1 LYS 16 HA 0.05 -0.00 0.41 -0.75 4.32 4.03 1xvyA1 LYS 16 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1xvyA1 LYS 16 HB3 -0.01 0.11 0.18 -0.04 1.79 2.03 1xvyA1 LYS 16 HG2 0.02 0.00 -0.26 -0.04 1.46 1.19 1xvyA1 LYS 16 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1xvyA1 LYS 16 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.58 1xvyA1 LYS 16 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1xvyA1 LYS 16 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xvyA1 LYS 16 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1xvyA1 SER 17 H -0.05 0.50 -0.13 -0.55 8.46 8.23 1xvyA1 SER 17 HA 0.06 0.02 0.47 -0.75 4.49 4.28 1xvyA1 SER 17 HB2 -0.14 0.14 0.18 -0.04 3.95 4.08 1xvyA1 SER 17 HB3 0.04 -0.02 0.04 -0.04 3.93 3.96 1xvyA1 TRP 18 H 0.15 0.47 -0.12 -0.55 7.97 7.92 1xvyA1 TRP 18 HA 0.32 0.05 0.37 -0.75 4.62 4.61 1xvyA1 TRP 18 HB2 0.14 0.05 0.13 -0.04 3.23 3.52 1xvyA1 TRP 18 HB3 0.09 -0.04 -0.07 -0.04 3.23 3.17 1xvyA1 TRP 18 HD1 0.36 -0.00 -0.01 -0.04 7.22 7.53 1xvyA1 TRP 18 HE1 0.03 0.45 0.15 -0.04 10.20 10.79 1xvyA1 TRP 18 HE3 0.15 -0.04 -0.10 -0.04 7.59 7.56 1xvyA1 TRP 18 HZ2 -0.02 0.14 -0.03 -0.04 7.44 7.49 1xvyA1 TRP 18 HZ3 0.05 -0.09 -0.13 -0.04 7.13 6.92 1xvyA1 TRP 18 HH2 -0.01 -0.03 -0.17 -0.04 7.19 6.94 1xvyA1 VAL 19 H 0.27 0.72 -0.07 -0.55 8.24 8.62 1xvyA1 VAL 19 HA 0.23 -0.01 0.37 -0.75 4.13 3.96 1xvyA1 VAL 19 HB 0.11 0.08 0.12 -0.04 2.12 2.39 1xvyA1 VAL 19 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.87 1xvyA1 VAL 19 HG23 0.15 0.02 -0.06 -0.04 0.95 1.02 1xvyA1 ASP 20 H 0.08 0.73 -0.07 -0.55 8.40 8.60 1xvyA1 ASP 20 HA 0.02 -0.02 0.45 -0.75 4.63 4.32 1xvyA1 ASP 20 HB2 0.08 0.15 0.23 -0.04 2.71 3.12 1xvyA1 ASP 20 HB3 0.06 -0.03 -0.03 -0.04 2.70 2.66 1xvyA1 GLY 21 H 0.05 0.52 -0.20 -0.55 8.43 8.25 1xvyA1 GLY 21 HA2 0.12 0.02 0.36 -0.51 4.01 4.01 1xvyA1 GLY 21 HA3 0.28 0.04 0.27 -0.51 4.01 4.10 1xvyA1 PHE 22 H -0.73 0.71 -0.03 -0.55 8.34 7.73 1xvyA1 PHE 22 HA -1.64 -0.01 0.35 -0.75 4.62 2.57 1xvyA1 PHE 22 HB2 -1.28 -0.01 0.06 -0.04 3.15 1.88 1xvyA1 PHE 22 HB3 -0.38 0.04 0.17 -0.04 3.06 2.85 1xvyA1 PHE 22 HD2 -0.31 0.02 -0.07 -0.04 7.28 6.88 1xvyA1 PHE 22 HE2 0.03 0.01 -0.29 -0.04 7.38 7.08 1xvyA1 PHE 22 HZ 0.08 0.04 -0.07 -0.04 7.32 7.32 1xvyA1 THR 23 H -0.09 0.69 -0.03 -0.55 8.28 8.30 1xvyA1 THR 23 HA -0.34 0.02 0.34 -0.75 4.39 3.65 1xvyA1 THR 23 HB -0.04 0.08 0.08 -0.04 4.32 4.40 1xvyA1 THR 23 HG23 -0.06 -0.02 -0.25 -0.04 1.22 0.85 1xvyA1 LYS 24 H -0.11 0.49 -0.23 -0.55 8.42 8.02 1xvyA1 LYS 24 HA -0.05 -0.00 0.40 -0.75 4.32 3.91 1xvyA1 LYS 24 HB2 -0.01 0.02 0.15 -0.04 1.87 1.99 1xvyA1 LYS 24 HB3 0.01 0.09 0.19 -0.04 1.79 2.04 1xvyA1 LYS 24 HG2 0.02 0.01 -0.16 -0.04 1.46 1.29 1xvyA1 LYS 24 HG3 0.01 -0.05 0.03 -0.04 1.46 1.40 1xvyA1 LYS 24 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 1xvyA1 LYS 24 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.66 1xvyA1 LYS 24 HE2 0.12 0.11 0.02 -0.04 2.99 3.19 1xvyA1 LYS 24 HE3 0.08 -0.02 -0.05 -0.04 2.99 2.95 1xvyA1 ASP 25 H -0.12 0.55 -0.17 -0.55 8.40 8.11 1xvyA1 ASP 25 HA 0.02 0.04 0.41 -0.75 4.63 4.35 1xvyA1 ASP 25 HB2 0.06 0.08 0.13 -0.04 2.71 2.94 1xvyA1 ASP 25 HB3 0.17 -0.08 0.02 -0.04 2.70 2.77 1xvyA1 THR 26 H -0.32 0.36 -0.10 -0.55 8.28 7.67 1xvyA1 THR 26 HA -0.13 0.20 0.88 -0.75 4.39 4.58 1xvyA1 THR 26 HB -0.29 -0.06 0.06 -0.04 4.32 4.00 1xvyA1 THR 26 HG23 -0.31 0.01 -0.07 -0.04 1.22 0.81 1xvyA1 GLY 27 H -0.22 0.59 0.06 -0.55 8.43 8.32 1xvyA1 GLY 27 HA2 -0.11 0.09 0.34 -0.51 4.01 3.82 1xvyA1 GLY 27 HA3 -0.10 0.06 0.57 -0.51 4.01 4.04 1xvyA1 ILE 28 H -0.36 0.02 -0.47 -0.55 8.25 6.88 1xvyA1 ILE 28 HA -0.08 0.08 0.53 -0.75 4.18 3.96 1xvyA1 ILE 28 HB -0.41 -0.05 -0.01 -0.04 1.89 1.38 1xvyA1 ILE 28 HG12 -0.04 0.02 -0.05 -0.04 1.49 1.38 1xvyA1 ILE 28 HG13 -0.18 0.11 -0.14 -0.04 1.21 0.95 1xvyA1 ILE 28 HG23 0.15 0.01 -0.15 -0.04 0.93 0.90 1xvyA1 ILE 28 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 1xvyA1 LYS 29 H -0.04 0.18 0.21 -0.55 8.42 8.22 1xvyA1 LYS 29 HA -0.01 0.08 0.54 -0.75 4.32 4.18 1xvyA1 LYS 29 HB2 -0.03 0.05 0.09 -0.04 1.87 1.93 1xvyA1 LYS 29 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.75 1xvyA1 LYS 29 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 1xvyA1 LYS 29 HG3 -0.04 0.14 0.06 -0.04 1.46 1.58 1xvyA1 LYS 29 HD2 -0.03 0.03 0.03 -0.04 1.69 1.68 1xvyA1 LYS 29 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 1xvyA1 LYS 29 HE2 -0.03 0.07 0.02 -0.04 2.99 3.01 1xvyA1 LYS 29 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 1xvyA1 VAL 30 H 0.01 0.24 0.19 -0.55 8.24 8.13 1xvyA1 VAL 30 HA -0.04 0.22 0.91 -0.75 4.13 4.46 1xvyA1 VAL 30 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 1xvyA1 VAL 30 HG13 -0.18 -0.03 -0.26 -0.04 0.97 0.46 1xvyA1 VAL 30 HG23 0.07 0.04 -0.25 -0.04 0.95 0.77 1xvyA1 THR 31 H -0.04 0.71 0.34 -0.55 8.28 8.75 1xvyA1 THR 31 HA -0.00 0.13 0.89 -0.75 4.39 4.65 1xvyA1 THR 31 HB 0.01 0.00 0.11 -0.04 4.32 4.40 1xvyA1 THR 31 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.06 1xvyA1 LEU 32 H 0.01 0.19 0.12 -0.55 8.37 8.14 1xvyA1 LEU 32 HA 0.02 0.20 0.92 -0.75 4.35 4.73 1xvyA1 LEU 32 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 1xvyA1 LEU 32 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.53 1xvyA1 LEU 32 HG 0.01 0.03 -0.14 -0.04 1.64 1.51 1xvyA1 LEU 32 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.81 1xvyA1 LEU 32 HD23 0.01 0.01 -0.18 -0.04 0.89 0.68 1xvyA1 ARG 33 H 0.06 0.76 0.33 -0.55 8.46 9.06 1xvyA1 ARG 33 HA -0.03 0.16 0.79 -0.75 4.34 4.51 1xvyA1 ARG 33 HB2 -0.15 -0.09 0.22 -0.04 1.90 1.84 1xvyA1 ARG 33 HB3 -0.21 0.03 0.04 -0.04 1.80 1.61 1xvyA1 ARG 33 HG2 -0.00 0.08 -0.06 -0.04 1.67 1.64 1xvyA1 ARG 33 HG3 0.10 -0.01 -0.20 -0.04 1.67 1.52 1xvyA1 ARG 33 HD2 0.14 0.04 -0.09 -0.04 3.22 3.27 1xvyA1 ARG 33 HD3 0.21 -0.06 -0.10 -0.04 3.22 3.23 1xvyA1 ASN 34 H -0.02 0.19 0.04 -0.55 8.53 8.19 1xvyA1 ASN 34 HA 0.02 0.31 0.80 -0.75 4.76 5.13 1xvyA1 ASN 34 HB2 0.00 -0.01 0.09 -0.04 2.88 2.93 1xvyA1 ASN 34 HB3 0.02 0.02 0.07 -0.04 2.79 2.85 1xvyA1 ASN 34 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 1xvyA1 ASN 34 HD22 0.01 0.03 0.01 -0.04 7.74 7.74 1xvyA1 GLY 35 H 0.03 0.66 0.37 -0.55 8.43 8.94 1xvyA1 GLY 35 HA2 0.00 0.08 0.45 -0.51 4.01 4.03 1xvyA1 GLY 35 HA3 -0.01 0.02 0.33 -0.51 4.01 3.84 1xvyA1 GLY 36 H 0.03 0.12 0.18 -0.55 8.43 8.22 1xvyA1 GLY 36 HA2 0.05 0.25 0.86 -0.51 4.01 4.66 1xvyA1 GLY 36 HA3 0.06 -0.00 0.40 -0.51 4.01 3.96 1xvyA1 ASP 37 H 0.07 0.14 0.24 -0.55 8.40 8.31 1xvyA1 ASP 37 HA 0.14 0.16 0.38 -0.75 4.63 4.55 1xvyA1 ASP 37 HB2 0.09 -0.08 0.21 -0.04 2.71 2.89 1xvyA1 ASP 37 HB3 0.08 0.04 -0.02 -0.04 2.70 2.76 1xvyA1 SER 38 H 0.09 0.05 -0.07 -0.55 8.46 7.99 1xvyA1 SER 38 HA 0.09 0.10 0.26 -0.75 4.49 4.18 1xvyA1 SER 38 HB2 0.07 0.01 0.08 -0.04 3.95 4.07 1xvyA1 SER 38 HB3 0.06 0.14 0.00 -0.04 3.93 4.09 1xvyA1 GLU 39 H 0.06 -0.05 -0.19 -0.55 8.60 7.88 1xvyA1 GLU 39 HA 0.02 0.14 0.36 -0.75 4.29 4.06 1xvyA1 GLU 39 HB2 0.03 -0.12 0.15 -0.04 2.09 2.10 1xvyA1 GLU 39 HB3 0.00 0.13 0.03 -0.04 1.99 2.11 1xvyA1 GLU 39 HG2 0.02 0.12 0.05 -0.04 2.34 2.49 1xvyA1 GLU 39 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 1xvyA1 LEU 40 H 0.08 0.48 -0.16 -0.55 8.37 8.22 1xvyA1 LEU 40 HA -0.07 0.10 0.38 -0.75 4.35 4.01 1xvyA1 LEU 40 HB2 0.29 0.05 -0.04 -0.04 1.64 1.90 1xvyA1 LEU 40 HB3 0.03 0.02 -0.10 -0.04 1.64 1.55 1xvyA1 LEU 40 HG 0.02 -0.12 -0.10 -0.04 1.64 1.41 1xvyA1 LEU 40 HD13 0.13 -0.00 -0.43 -0.04 0.93 0.59 1xvyA1 LEU 40 HD23 -0.29 0.03 -0.16 -0.04 0.89 0.43 1xvyA1 GLY 41 H 0.16 0.45 -0.15 -0.55 8.43 8.34 1xvyA1 GLY 41 HA2 -0.20 0.05 0.40 -0.51 4.01 3.76 1xvyA1 GLY 41 HA3 0.12 0.00 0.31 -0.51 4.01 3.94 1xvyA1 ASN 42 H 0.02 0.64 -0.08 -0.55 8.53 8.57 1xvyA1 ASN 42 HA -0.01 0.01 0.41 -0.75 4.76 4.42 1xvyA1 ASN 42 HB2 0.01 0.09 0.16 -0.04 2.88 3.09 1xvyA1 ASN 42 HB3 -0.00 0.00 0.00 -0.04 2.79 2.75 1xvyA1 ASN 42 HD21 0.03 -0.08 -0.05 -0.04 7.03 6.89 1xvyA1 ASN 42 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.64 1xvyA1 GLN 43 H -0.03 0.49 -0.19 -0.55 8.47 8.19 1xvyA1 GLN 43 HA -0.01 0.02 0.40 -0.75 4.36 4.01 1xvyA1 GLN 43 HB2 -0.04 0.06 0.11 -0.04 2.15 2.24 1xvyA1 GLN 43 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 1xvyA1 GLN 43 HG2 0.08 0.00 -0.11 -0.04 2.40 2.33 1xvyA1 GLN 43 HG3 -0.01 -0.00 0.03 -0.04 2.39 2.37 1xvyA1 GLN 43 HE21 -0.26 -0.01 -0.07 -0.04 6.97 6.59 1xvyA1 GLN 43 HE22 -0.13 -0.00 -0.08 -0.04 7.69 7.43 1xvyA1 LEU 44 H -0.11 0.55 -0.16 -0.55 8.37 8.11 1xvyA1 LEU 44 HA -0.09 0.02 0.45 -0.75 4.35 3.97 1xvyA1 LEU 44 HB2 -0.32 0.09 0.17 -0.04 1.64 1.54 1xvyA1 LEU 44 HB3 -0.27 -0.01 -0.03 -0.04 1.64 1.29 1xvyA1 LEU 44 HG -0.14 0.03 0.02 -0.04 1.64 1.51 1xvyA1 LEU 44 HD13 -0.98 -0.03 -0.11 -0.04 0.93 -0.24 1xvyA1 LEU 44 HD23 -0.44 -0.01 -0.04 -0.04 0.89 0.36 1xvyA1 VAL 45 H -0.09 0.44 -0.13 -0.55 8.24 7.91 1xvyA1 VAL 45 HA -0.08 0.04 0.39 -0.75 4.13 3.72 1xvyA1 VAL 45 HB -0.04 0.04 0.13 -0.04 2.12 2.22 1xvyA1 VAL 45 HG13 -0.03 -0.00 -0.07 -0.04 0.97 0.83 1xvyA1 VAL 45 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 1xvyA1 GLN 46 H -0.03 0.49 -0.17 -0.55 8.47 8.21 1xvyA1 GLN 46 HA -0.02 0.01 0.35 -0.75 4.36 3.95 1xvyA1 GLN 46 HB2 -0.01 -0.07 0.07 -0.04 2.15 2.10 1xvyA1 GLN 46 HB3 -0.02 0.08 0.19 -0.04 2.02 2.23 1xvyA1 GLN 46 HG2 -0.01 0.07 -0.37 -0.04 2.40 2.05 1xvyA1 GLN 46 HG3 -0.01 -0.04 -0.03 -0.04 2.39 2.27 1xvyA1 GLN 46 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 1xvyA1 GLN 46 HE22 -0.00 0.03 -0.07 -0.04 7.69 7.61 1xvyA1 GLU 47 H -0.03 0.53 -0.10 -0.55 8.60 8.46 1xvyA1 GLU 47 HA -0.02 0.01 0.38 -0.75 4.29 3.90 1xvyA1 GLU 47 HB2 -0.03 0.04 0.14 -0.04 2.09 2.20 1xvyA1 GLU 47 HB3 -0.02 -0.08 -0.10 -0.04 1.99 1.75 1xvyA1 GLU 47 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 1xvyA1 GLU 47 HG3 0.02 0.14 0.08 -0.04 2.34 2.53 1xvyA1 GLY 48 H -0.06 0.64 -0.15 -0.55 8.43 8.30 1xvyA1 GLY 48 HA2 -0.08 0.05 0.33 -0.51 4.01 3.80 1xvyA1 GLY 48 HA3 -0.05 0.01 0.35 -0.51 4.01 3.81 1xvyA1 SER 49 H -0.04 0.15 0.21 -0.55 8.46 8.24 1xvyA1 SER 49 HA -0.05 0.03 0.29 -0.75 4.49 4.01 1xvyA1 SER 49 HB2 -0.03 0.03 0.13 -0.04 3.95 4.04 1xvyA1 SER 49 HB3 -0.03 0.00 0.13 -0.04 3.93 3.99 1xvyA1 ALA 50 H -0.03 0.42 -0.32 -0.55 8.40 7.91 1xvyA1 ALA 50 HA -0.03 0.10 0.60 -0.75 4.34 4.26 1xvyA1 ALA 50 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 1xvyA1 SER 51 H -0.06 0.48 -0.38 -0.55 8.46 7.95 1xvyA1 SER 51 HA -0.04 0.02 0.36 -0.75 4.49 4.08 1xvyA1 SER 51 HB2 -0.12 0.08 0.05 -0.04 3.95 3.92 1xvyA1 SER 51 HB3 -0.16 0.05 0.01 -0.04 3.93 3.79 1xvyA1 PRO 52 HA -0.03 0.21 0.67 -0.51 4.44 4.79 1xvyA1 PRO 52 HB2 0.05 -0.05 -0.00 -0.04 2.28 2.23 1xvyA1 PRO 52 HB3 0.03 0.07 0.10 -0.04 2.02 2.17 1xvyA1 PRO 52 HG2 0.17 -0.06 -0.04 -0.04 2.03 2.06 1xvyA1 PRO 52 HG3 0.10 0.03 0.03 -0.04 2.03 2.15 1xvyA1 PRO 52 HD2 0.06 -0.00 0.19 -0.04 3.68 3.89 1xvyA1 PRO 52 HD3 0.03 0.24 0.16 -0.04 3.65 4.04 1xvyA1 ALA 53 H -0.33 0.04 -0.32 -0.55 8.40 7.23 1xvyA1 ALA 53 HA -0.22 0.00 0.27 -0.75 4.34 3.65 1xvyA1 ALA 53 HB3 -1.03 0.01 -0.04 -0.04 1.41 0.30 1xvyA1 ASP 54 H -0.05 0.55 0.43 -0.55 8.40 8.79 1xvyA1 ASP 54 HA 0.00 0.15 0.92 -0.75 4.63 4.95 1xvyA1 ASP 54 HB2 -0.00 0.05 0.22 -0.04 2.71 2.94 1xvyA1 ASP 54 HB3 0.05 -0.05 0.08 -0.04 2.70 2.75 1xvyA1 VAL 55 H -0.01 0.36 0.38 -0.55 8.24 8.42 1xvyA1 VAL 55 HA 0.13 0.33 1.03 -0.75 4.13 4.86 1xvyA1 VAL 55 HB -0.08 -0.07 0.02 -0.04 2.12 1.95 1xvyA1 VAL 55 HG13 0.15 0.00 -0.20 -0.04 0.97 0.88 1xvyA1 VAL 55 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.77 1xvyA1 PHE 56 H 0.30 0.59 0.27 -0.55 8.34 8.96 1xvyA1 PHE 56 HA 0.13 0.27 0.91 -0.75 4.62 5.18 1xvyA1 PHE 56 HB2 0.15 0.03 -0.11 -0.04 3.15 3.18 1xvyA1 PHE 56 HB3 0.34 -0.03 0.00 -0.04 3.06 3.33 1xvyA1 PHE 56 HD2 0.22 0.16 -0.02 -0.04 7.28 7.59 1xvyA1 PHE 56 HE2 0.05 0.02 -0.21 -0.04 7.38 7.19 1xvyA1 PHE 56 HZ 0.04 -0.03 -0.08 -0.04 7.32 7.20 1xvyA1 LEU 57 H 0.23 0.62 0.33 -0.55 8.37 9.01 1xvyA1 LEU 57 HA -0.06 0.43 0.99 -0.75 4.35 4.96 1xvyA1 LEU 57 HB2 0.13 -0.21 0.13 -0.04 1.64 1.64 1xvyA1 LEU 57 HB3 0.15 0.04 0.02 -0.04 1.64 1.81 1xvyA1 LEU 57 HG 0.19 -0.02 -0.26 -0.04 1.64 1.51 1xvyA1 LEU 57 HD13 0.45 -0.00 -0.12 -0.04 0.93 1.22 1xvyA1 LEU 57 HD23 0.22 0.06 -0.08 -0.04 0.89 1.05 1xvyA1 THR 58 H -0.18 0.70 0.29 -0.55 8.28 8.54 1xvyA1 THR 58 HA -0.19 0.10 0.94 -0.75 4.39 4.48 1xvyA1 THR 58 HB -0.19 -0.20 0.13 -0.04 4.32 4.01 1xvyA1 THR 58 HG23 -0.86 -0.00 -0.28 -0.04 1.22 0.04 1xvyA1 GLU 59 H -0.07 0.09 0.07 -0.55 8.60 8.15 1xvyA1 GLU 59 HA -0.07 0.19 0.76 -0.75 4.29 4.42 1xvyA1 GLU 59 HB2 -0.00 -0.13 0.13 -0.04 2.09 2.04 1xvyA1 GLU 59 HB3 -0.01 0.02 0.02 -0.04 1.99 1.97 1xvyA1 GLU 59 HG2 -0.24 -0.04 0.08 -0.04 2.34 2.09 1xvyA1 GLU 59 HG3 -0.15 0.38 0.11 -0.04 2.34 2.64 1xvyA1 ASN 60 H -0.03 -0.03 0.03 -0.55 8.53 7.95 1xvyA1 ASN 60 HA 0.02 0.36 0.61 -0.75 4.76 5.00 1xvyA1 ASN 60 HB2 0.10 -0.12 -0.06 -0.04 2.88 2.76 1xvyA1 ASN 60 HB3 0.16 0.02 0.07 -0.04 2.79 3.00 1xvyA1 ASN 60 HD21 0.24 -0.02 -0.20 -0.04 7.03 7.01 1xvyA1 ASN 60 HD22 0.13 -0.12 -0.17 -0.04 7.74 7.54 1xvyA1 SER 61 H 0.12 0.12 0.15 -0.55 8.46 8.31 1xvyA1 SER 61 HA -0.27 0.12 0.43 -0.75 4.49 4.01 1xvyA1 SER 61 HB2 0.25 0.01 0.11 -0.04 3.95 4.28 1xvyA1 SER 61 HB3 0.27 0.02 0.01 -0.04 3.93 4.18 1xvyA1 PRO 62 HA 0.06 0.23 0.35 -0.51 4.44 4.57 1xvyA1 PRO 62 HB2 0.06 -0.02 -0.06 -0.04 2.28 2.23 1xvyA1 PRO 62 HB3 0.06 -0.02 -0.07 -0.04 2.02 1.95 1xvyA1 PRO 62 HG2 0.09 0.07 -0.03 -0.04 2.03 2.12 1xvyA1 PRO 62 HG3 0.09 0.11 -0.01 -0.04 2.03 2.18 1xvyA1 PRO 62 HD2 0.10 0.02 -0.06 -0.04 3.68 3.70 1xvyA1 PRO 62 HD3 0.16 0.05 0.16 -0.04 3.65 3.98 1xvyA1 ALA 63 H -0.00 0.11 -0.36 -0.55 8.40 7.60 1xvyA1 ALA 63 HA 0.08 0.09 0.47 -0.75 4.34 4.23 1xvyA1 ALA 63 HB3 0.15 -0.00 -0.03 -0.04 1.41 1.48 1xvyA1 MET 64 H -0.27 0.20 -0.24 -0.55 8.47 7.61 1xvyA1 MET 64 HA -0.05 0.06 0.41 -0.75 4.52 4.19 1xvyA1 MET 64 HB2 -1.42 0.16 0.08 -0.04 2.15 0.93 1xvyA1 MET 64 HB3 -2.24 0.03 -0.09 -0.04 2.03 -0.32 1xvyA1 MET 64 HG2 -0.61 -0.03 0.01 -0.04 2.63 1.97 1xvyA1 MET 64 HG3 -1.17 0.02 -0.08 -0.04 2.56 1.28 1xvyA1 MET 64 HE3 -0.50 0.01 -0.28 -0.04 2.10 1.29 1xvyA1 VAL 65 H -0.09 0.46 -0.12 -0.55 8.24 7.94 1xvyA1 VAL 65 HA 0.28 0.03 0.31 -0.75 4.13 3.98 1xvyA1 VAL 65 HB 0.17 0.13 0.05 -0.04 2.12 2.43 1xvyA1 VAL 65 HG13 0.31 0.00 0.06 -0.04 0.97 1.30 1xvyA1 VAL 65 HG23 0.08 0.04 0.12 -0.04 0.95 1.15 1xvyA1 LEU 66 H 0.05 0.38 -0.23 -0.55 8.37 8.03 1xvyA1 LEU 66 HA 0.04 0.04 0.38 -0.75 4.35 4.05 1xvyA1 LEU 66 HB2 0.04 -0.07 0.11 -0.04 1.64 1.68 1xvyA1 LEU 66 HB3 0.06 0.11 0.14 -0.04 1.64 1.91 1xvyA1 LEU 66 HG -0.00 0.09 -0.32 -0.04 1.64 1.37 1xvyA1 LEU 66 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1xvyA1 LEU 66 HD23 0.03 -0.03 -0.18 -0.04 0.89 0.67 1xvyA1 VAL 67 H 0.04 0.41 -0.20 -0.55 8.24 7.94 1xvyA1 VAL 67 HA -0.16 0.07 0.35 -0.75 4.13 3.64 1xvyA1 VAL 67 HB -0.11 0.07 0.11 -0.04 2.12 2.15 1xvyA1 VAL 67 HG13 -0.87 -0.01 -0.19 -0.04 0.97 -0.14 1xvyA1 VAL 67 HG23 -0.10 0.01 0.03 -0.04 0.95 0.85 1xvyA1 ASP 68 H 0.10 0.64 -0.16 -0.55 8.40 8.43 1xvyA1 ASP 68 HA 0.11 -0.06 0.40 -0.75 4.63 4.32 1xvyA1 ASP 68 HB2 0.60 0.05 0.01 -0.04 2.71 3.32 1xvyA1 ASP 68 HB3 0.28 0.08 0.06 -0.04 2.70 3.08 1xvyA1 ASN 69 H 0.06 0.63 -0.16 -0.55 8.53 8.51 1xvyA1 ASN 69 HA 0.03 0.02 0.43 -0.75 4.76 4.49 1xvyA1 ASN 69 HB2 0.03 0.08 0.16 -0.04 2.88 3.11 1xvyA1 ASN 69 HB3 0.02 -0.06 0.07 -0.04 2.79 2.78 1xvyA1 ASN 69 HD21 0.08 0.02 -0.05 -0.04 7.03 7.04 1xvyA1 ASN 69 HD22 0.05 -0.12 -0.04 -0.04 7.74 7.58 1xvyA1 ALA 70 H -0.04 0.29 -0.42 -0.55 8.40 7.68 1xvyA1 ALA 70 HA -0.03 0.07 0.58 -0.75 4.34 4.21 1xvyA1 ALA 70 HB3 -0.07 0.01 0.13 -0.04 1.41 1.43 1xvyA1 LYS 71 H -0.02 0.42 -0.59 -0.55 8.42 7.68 1xvyA1 LYS 71 HA -0.00 0.07 0.32 -0.75 4.32 3.95 1xvyA1 LYS 71 HB2 -0.02 0.14 0.06 -0.04 1.87 2.01 1xvyA1 LYS 71 HB3 -0.00 -0.05 0.20 -0.04 1.79 1.89 1xvyA1 LYS 71 HG2 -0.00 0.03 0.01 -0.04 1.46 1.46 1xvyA1 LYS 71 HG3 -0.01 0.07 -0.27 -0.04 1.46 1.21 1xvyA1 LYS 71 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1xvyA1 LYS 71 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1xvyA1 LYS 71 HE2 0.00 0.06 0.01 -0.04 2.99 3.01 1xvyA1 LYS 71 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 1xvyA1 LEU 72 H -0.15 0.30 -0.09 -0.55 8.37 7.88 1xvyA1 LEU 72 HA -0.07 0.20 0.53 -0.75 4.35 4.26 1xvyA1 LEU 72 HB2 -0.36 0.01 -0.06 -0.04 1.64 1.18 1xvyA1 LEU 72 HB3 -0.21 -0.09 0.01 -0.04 1.64 1.31 1xvyA1 LEU 72 HG -0.12 0.15 -0.30 -0.04 1.64 1.34 1xvyA1 LEU 72 HD13 -0.15 -0.00 -0.09 -0.04 0.93 0.64 1xvyA1 LEU 72 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.67 1xvyA1 PHE 73 H 0.03 0.09 -0.11 -0.55 8.34 7.80 1xvyA1 PHE 73 HA 0.06 0.13 0.85 -0.75 4.62 4.91 1xvyA1 PHE 73 HB2 0.12 -0.11 0.04 -0.04 3.15 3.16 1xvyA1 PHE 73 HB3 0.14 0.33 0.05 -0.04 3.06 3.54 1xvyA1 PHE 73 HD2 0.18 0.07 -0.26 -0.04 7.28 7.22 1xvyA1 PHE 73 HE2 0.07 0.01 -0.14 -0.04 7.38 7.28 1xvyA1 PHE 73 HZ 0.24 -0.09 -0.13 -0.04 7.32 7.29 1xvyA1 ALA 74 H 0.23 0.57 0.23 -0.55 8.40 8.88 1xvyA1 ALA 74 HA 0.10 0.12 0.66 -0.75 4.34 4.46 1xvyA1 ALA 74 HB3 0.09 -0.01 -0.03 -0.04 1.41 1.41 1xvyA1 PRO 75 HA 0.08 0.06 0.51 -0.51 4.44 4.58 1xvyA1 PRO 75 HB2 0.03 0.05 -0.08 -0.04 2.28 2.25 1xvyA1 PRO 75 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 1xvyA1 PRO 75 HG2 0.04 -0.03 0.07 -0.04 2.03 2.07 1xvyA1 PRO 75 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 1xvyA1 PRO 75 HD2 0.06 0.04 0.23 -0.04 3.68 3.96 1xvyA1 PRO 75 HD3 0.06 0.18 0.18 -0.04 3.65 4.03 1xvyA1 LEU 76 H 0.03 0.61 0.34 -0.55 8.37 8.81 1xvyA1 LEU 76 HA 0.02 0.01 0.58 -0.75 4.35 4.21 1xvyA1 LEU 76 HB2 -0.02 0.18 0.06 -0.04 1.64 1.82 1xvyA1 LEU 76 HB3 -0.01 -0.06 -0.06 -0.04 1.64 1.46 1xvyA1 LEU 76 HG 0.00 0.09 -0.13 -0.04 1.64 1.56 1xvyA1 LEU 76 HD13 -0.03 0.02 -0.27 -0.04 0.93 0.60 1xvyA1 LEU 76 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 1xvyA1 ASP 77 H 0.01 0.08 0.12 -0.55 8.40 8.07 1xvyA1 ASP 77 HA 0.01 0.10 0.41 -0.75 4.63 4.39 1xvyA1 ASP 77 HB2 0.00 -0.07 0.11 -0.04 2.71 2.72 1xvyA1 ASP 77 HB3 0.00 -0.07 0.04 -0.04 2.70 2.63 1xvyA1 ALA 78 H -0.01 0.18 0.18 -0.55 8.40 8.21 1xvyA1 ALA 78 HA -0.03 0.14 0.41 -0.75 4.34 4.11 1xvyA1 ALA 78 HB3 -0.02 0.02 0.09 -0.04 1.41 1.47 1xvyA1 ALA 79 H -0.01 0.06 -0.22 -0.55 8.40 7.68 1xvyA1 ALA 79 HA -0.02 0.10 0.33 -0.75 4.34 3.99 1xvyA1 ALA 79 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 1xvyA1 THR 80 H -0.02 0.10 -0.34 -0.55 8.28 7.47 1xvyA1 THR 80 HA -0.04 0.09 0.49 -0.75 4.39 4.18 1xvyA1 THR 80 HB -0.02 0.14 0.04 -0.04 4.32 4.43 1xvyA1 THR 80 HG23 -0.05 0.00 -0.26 -0.04 1.22 0.88 1xvyA1 LEU 81 H -0.04 0.43 -0.13 -0.55 8.37 8.08 1xvyA1 LEU 81 HA -0.07 0.01 0.27 -0.75 4.35 3.81 1xvyA1 LEU 81 HB2 -0.05 0.06 0.12 -0.04 1.64 1.73 1xvyA1 LEU 81 HB3 -0.08 -0.00 -0.01 -0.04 1.64 1.51 1xvyA1 LEU 81 HG -0.05 -0.02 -0.12 -0.04 1.64 1.41 1xvyA1 LEU 81 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.82 1xvyA1 LEU 81 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.67 1xvyA1 ALA 82 H -0.04 0.44 -0.31 -0.55 8.40 7.94 1xvyA1 ALA 82 HA -0.05 0.02 0.26 -0.75 4.34 3.82 1xvyA1 ALA 82 HB3 -0.04 0.00 0.03 -0.04 1.41 1.37 1xvyA1 GLN 83 H -0.05 0.46 -0.55 -0.55 8.47 7.79 1xvyA1 GLN 83 HA -0.05 -0.01 0.53 -0.75 4.36 4.07 1xvyA1 GLN 83 HB2 -0.07 0.17 0.04 -0.04 2.15 2.24 1xvyA1 GLN 83 HB3 -0.08 0.04 0.03 -0.04 2.02 1.97 1xvyA1 GLN 83 HG2 -0.07 -0.10 0.04 -0.04 2.40 2.24 1xvyA1 GLN 83 HG3 -0.06 0.21 0.14 -0.04 2.39 2.64 1xvyA1 GLN 83 HE21 -0.12 0.40 0.08 -0.04 6.97 7.29 1xvyA1 GLN 83 HE22 -0.10 0.08 -0.15 -0.04 7.69 7.47 1xvyA1 VAL 84 H -0.05 0.53 -0.23 -0.55 8.24 7.94 1xvyA1 VAL 84 HA -0.01 0.03 0.82 -0.75 4.13 4.21 1xvyA1 VAL 84 HB -0.05 0.04 0.01 -0.04 2.12 2.08 1xvyA1 VAL 84 HG13 0.04 0.04 -0.18 -0.04 0.97 0.82 1xvyA1 VAL 84 HG23 -0.05 0.03 -0.15 -0.04 0.95 0.73 1xvyA1 GLU 85 H 0.06 0.55 0.17 -0.55 8.60 8.84 1xvyA1 GLU 85 HA -0.05 0.09 0.35 -0.75 4.29 3.93 1xvyA1 GLU 85 HB2 0.07 -0.04 0.07 -0.04 2.09 2.15 1xvyA1 GLU 85 HB3 -0.12 -0.09 0.05 -0.04 1.99 1.78 1xvyA1 GLU 85 HG2 -0.00 -0.05 -0.00 -0.04 2.34 2.25 1xvyA1 GLU 85 HG3 0.08 0.27 -0.21 -0.04 2.34 2.45 1xvyA1 PRO 86 HA -0.13 0.16 0.43 -0.51 4.44 4.39 1xvyA1 PRO 86 HB2 -0.13 -0.04 0.07 -0.04 2.28 2.14 1xvyA1 PRO 86 HB3 -0.11 0.03 0.10 -0.04 2.02 2.00 1xvyA1 PRO 86 HG2 -0.08 0.01 0.09 -0.04 2.03 2.00 1xvyA1 PRO 86 HG3 -0.08 0.11 0.10 -0.04 2.03 2.12 1xvyA1 PRO 86 HD2 -0.10 0.02 0.21 -0.04 3.68 3.77 1xvyA1 PRO 86 HD3 -0.07 0.24 0.22 -0.04 3.65 3.99 1xvyA1 GLN 87 H -0.29 0.09 -0.29 -0.55 8.47 7.44 1xvyA1 GLN 87 HA -0.24 0.07 0.31 -0.75 4.36 3.75 1xvyA1 GLN 87 HB2 -0.42 0.02 0.08 -0.04 2.15 1.79 1xvyA1 GLN 87 HB3 -0.31 -0.01 0.05 -0.04 2.02 1.72 1xvyA1 GLN 87 HG2 -0.64 -0.06 -0.06 -0.04 2.40 1.60 1xvyA1 GLN 87 HG3 -2.09 0.04 -0.24 -0.04 2.39 0.06 1xvyA1 GLN 87 HE21 -0.14 -0.01 -0.04 -0.04 6.97 6.74 1xvyA1 GLN 87 HE22 -0.23 -0.01 -0.03 -0.04 7.69 7.38 1xvyA1 TYR 88 H -0.20 0.53 -0.59 -0.55 8.29 7.48 1xvyA1 TYR 88 HA -0.05 0.12 0.83 -0.75 4.56 4.70 1xvyA1 TYR 88 HB2 -0.06 0.16 0.04 -0.04 3.06 3.16 1xvyA1 TYR 88 HB3 -0.03 -0.11 0.12 -0.04 2.98 2.93 1xvyA1 TYR 88 HD2 -0.05 0.09 -0.03 -0.04 7.15 7.12 1xvyA1 TYR 88 HE2 -0.09 0.02 -0.08 -0.04 6.85 6.66 1xvyA1 ARG 89 H -0.15 0.55 -0.13 -0.55 8.46 8.18 1xvyA1 ARG 89 HA -0.40 -0.03 0.58 -0.75 4.34 3.75 1xvyA1 ARG 89 HB2 -0.29 0.09 0.10 -0.04 1.90 1.76 1xvyA1 ARG 89 HB3 -0.15 -0.03 0.02 -0.04 1.80 1.60 1xvyA1 ARG 89 HG2 -0.12 0.08 -0.15 -0.04 1.67 1.43 1xvyA1 ARG 89 HG3 -0.19 -0.03 -0.03 -0.04 1.67 1.39 1xvyA1 ARG 89 HD2 -0.14 -0.08 -0.05 -0.04 3.22 2.91 1xvyA1 ARG 89 HD3 -0.11 -0.01 -0.04 -0.04 3.22 3.02 1xvyA1 PRO 90 HA -0.42 0.01 0.49 -0.51 4.44 4.00 1xvyA1 PRO 90 HB2 -1.46 -0.07 0.03 -0.04 2.28 0.75 1xvyA1 PRO 90 HB3 -0.70 -0.06 0.05 -0.04 2.02 1.28 1xvyA1 PRO 90 HG2 -1.18 -0.02 0.12 -0.04 2.03 0.91 1xvyA1 PRO 90 HG3 -2.77 0.00 -0.06 -0.04 2.03 -0.84 1xvyA1 PRO 90 HD2 -1.02 0.29 0.14 -0.04 3.68 3.06 1xvyA1 PRO 90 HD3 -1.97 0.06 -0.03 -0.04 3.65 1.67 1xvyA1 SER 91 H -0.27 0.08 0.20 -0.55 8.46 7.92 1xvyA1 SER 91 HA -0.19 0.19 0.39 -0.75 4.49 4.13 1xvyA1 SER 91 HB2 -0.09 0.06 0.09 -0.04 3.95 3.98 1xvyA1 SER 91 HB3 -0.12 0.04 0.15 -0.04 3.93 3.96 1xvyA1 HIS 92 H -0.46 -0.05 -0.28 -0.55 8.41 7.08 1xvyA1 HIS 92 HA -0.04 0.15 0.43 -0.75 4.63 4.41 1xvyA1 HIS 92 HB2 0.00 0.08 0.05 -0.04 3.26 3.35 1xvyA1 HIS 92 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 1xvyA1 HIS 92 HD2 0.02 0.02 -0.01 -0.04 6.97 6.95 1xvyA1 HIS 92 HE1 -0.12 0.01 -0.13 -0.04 7.75 7.46 1xvyA1 GLY 93 H -0.38 0.31 -0.29 -0.55 8.43 7.53 1xvyA1 GLY 93 HA2 -0.16 0.14 0.28 -0.51 4.01 3.76 1xvyA1 GLY 93 HA3 -0.04 0.11 0.30 -0.51 4.01 3.88 1xvyA1 ARG 94 H 0.60 -0.02 -0.29 -0.55 8.46 8.19 1xvyA1 ARG 94 HA 0.11 0.16 0.81 -0.75 4.34 4.67 1xvyA1 ARG 94 HB2 0.19 -0.09 -0.07 -0.04 1.90 1.88 1xvyA1 ARG 94 HB3 0.26 0.05 -0.07 -0.04 1.80 2.00 1xvyA1 ARG 94 HG2 0.10 0.03 -0.18 -0.04 1.67 1.59 1xvyA1 ARG 94 HG3 0.13 0.04 -0.20 -0.04 1.67 1.60 1xvyA1 ARG 94 HD2 0.08 0.12 -0.06 -0.04 3.22 3.33 1xvyA1 ARG 94 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1xvyA1 TRP 95 H -0.15 0.15 -0.03 -0.55 7.97 7.39 1xvyA1 TRP 95 HA -0.26 0.16 0.14 -0.75 4.62 3.91 1xvyA1 TRP 95 HB2 -0.30 0.02 0.07 -0.04 3.23 2.99 1xvyA1 TRP 95 HB3 -0.76 0.12 0.16 -0.04 3.23 2.71 1xvyA1 TRP 95 HD1 0.28 0.05 -0.31 -0.04 7.22 7.20 1xvyA1 TRP 95 HE1 0.28 0.01 -0.23 -0.04 10.20 10.22 1xvyA1 TRP 95 HE3 -0.07 0.14 -0.25 -0.04 7.59 7.37 1xvyA1 TRP 95 HZ2 0.10 -0.03 -0.29 -0.04 7.44 7.18 1xvyA1 TRP 95 HZ3 -0.00 0.11 -0.38 -0.04 7.13 6.82 1xvyA1 TRP 95 HH2 0.05 -0.03 -0.13 -0.04 7.19 7.04 1xvyA1 ILE 96 H 0.28 0.52 0.30 -0.55 8.25 8.80 1xvyA1 ILE 96 HA -0.19 0.11 0.90 -0.75 4.18 4.25 1xvyA1 ILE 96 HB -0.05 -0.04 -0.26 -0.04 1.89 1.49 1xvyA1 ILE 96 HG12 -0.04 0.30 -0.01 -0.04 1.49 1.69 1xvyA1 ILE 96 HG13 -0.10 -0.03 0.09 -0.04 1.21 1.13 1xvyA1 ILE 96 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.74 1xvyA1 ILE 96 HD13 -0.07 -0.02 -0.17 -0.04 0.88 0.58 1xvyA1 GLY 97 H -0.03 0.30 0.33 -0.55 8.43 8.48 1xvyA1 GLY 97 HA2 0.25 0.14 0.71 -0.51 4.01 4.60 1xvyA1 GLY 97 HA3 0.11 0.25 0.46 -0.51 4.01 4.32 1xvyA1 ILE 98 H 0.10 0.50 0.29 -0.55 8.25 8.59 1xvyA1 ILE 98 HA -0.01 0.25 0.82 -0.75 4.18 4.48 1xvyA1 ILE 98 HB -0.05 -0.00 -0.06 -0.04 1.89 1.74 1xvyA1 ILE 98 HG12 0.12 0.04 -0.44 -0.04 1.49 1.17 1xvyA1 ILE 98 HG13 0.28 -0.01 -0.34 -0.04 1.21 1.10 1xvyA1 ILE 98 HG23 -0.04 0.03 -0.31 -0.04 0.93 0.57 1xvyA1 ILE 98 HD13 0.28 -0.02 -0.18 -0.04 0.88 0.93 1xvyA1 ALA 99 H 0.06 0.30 0.31 -0.55 8.40 8.52 1xvyA1 ALA 99 HA 0.03 0.25 0.50 -0.75 4.34 4.36 1xvyA1 ALA 99 HB3 0.09 0.01 -0.02 -0.04 1.41 1.44 1xvyA1 ALA 100 H 0.01 0.52 0.28 -0.55 8.40 8.67 1xvyA1 ALA 100 HA -0.07 0.18 0.94 -0.75 4.34 4.63 1xvyA1 ALA 100 HB3 -0.28 0.02 -0.08 -0.04 1.41 1.03 1xvyA1 ARG 101 H -0.10 0.69 0.37 -0.55 8.46 8.87 1xvyA1 ARG 101 HA 0.53 0.13 0.87 -0.75 4.34 5.12 1xvyA1 ARG 101 HB2 0.35 -0.10 0.16 -0.04 1.90 2.26 1xvyA1 ARG 101 HB3 0.16 0.04 -0.01 -0.04 1.80 1.95 1xvyA1 ARG 101 HG2 -0.78 -0.04 0.02 -0.04 1.67 0.83 1xvyA1 ARG 101 HG3 -1.07 -0.10 -0.04 -0.04 1.67 0.43 1xvyA1 ARG 101 HD2 -0.17 0.19 0.02 -0.04 3.22 3.22 1xvyA1 ARG 101 HD3 -0.32 -0.09 -0.08 -0.04 3.22 2.70 1xvyA1 SER 102 H 0.68 0.11 0.24 -0.55 8.46 8.94 1xvyA1 SER 102 HA 0.09 0.23 1.11 -0.75 4.49 5.17 1xvyA1 SER 102 HB2 0.06 -0.00 0.07 -0.04 3.95 4.03 1xvyA1 SER 102 HB3 0.33 -0.11 0.15 -0.04 3.93 4.26 1xvyA1 THR 103 H 0.25 0.63 0.28 -0.55 8.28 8.89 1xvyA1 THR 103 HA 0.42 0.03 0.73 -0.75 4.39 4.82 1xvyA1 THR 103 HB 0.26 0.17 0.02 -0.04 4.32 4.73 1xvyA1 THR 103 HG23 0.19 -0.03 0.07 -0.04 1.22 1.41 1xvyA1 VAL 104 H 0.19 0.54 0.40 -0.55 8.24 8.82 1xvyA1 VAL 104 HA 0.01 0.17 0.67 -0.75 4.13 4.23 1xvyA1 VAL 104 HB 0.06 0.02 -0.33 -0.04 2.12 1.83 1xvyA1 VAL 104 HG13 0.07 -0.04 -0.48 -0.04 0.97 0.48 1xvyA1 VAL 104 HG23 -0.51 0.02 -0.13 -0.04 0.95 0.30 1xvyA1 PHE 105 H 0.03 0.73 0.29 -0.55 8.34 8.85 1xvyA1 PHE 105 HA 0.09 0.25 1.01 -0.75 4.62 5.22 1xvyA1 PHE 105 HB2 -0.18 -0.08 0.05 -0.04 3.15 2.89 1xvyA1 PHE 105 HB3 -0.02 0.02 0.23 -0.04 3.06 3.25 1xvyA1 PHE 105 HD2 0.01 -0.06 -0.08 -0.04 7.28 7.11 1xvyA1 PHE 105 HE2 -0.18 -0.01 -0.13 -0.04 7.38 7.02 1xvyA1 PHE 105 HZ -0.07 0.06 -0.12 -0.04 7.32 7.15 1xvyA1 VAL 106 H -0.12 0.37 0.23 -0.55 8.24 8.18 1xvyA1 VAL 106 HA -0.04 0.25 1.00 -0.75 4.13 4.58 1xvyA1 VAL 106 HB -0.07 -0.09 0.01 -0.04 2.12 1.93 1xvyA1 VAL 106 HG13 -0.11 -0.01 -0.07 -0.04 0.97 0.74 1xvyA1 VAL 106 HG23 -0.12 0.02 -0.06 -0.04 0.95 0.75 1xvyA1 TYR 107 H -0.20 0.64 0.40 -0.55 8.29 8.58 1xvyA1 TYR 107 HA -0.15 0.19 0.85 -0.75 4.56 4.70 1xvyA1 TYR 107 HB2 0.02 0.12 0.07 -0.04 3.06 3.23 1xvyA1 TYR 107 HB3 -0.20 -0.04 -0.21 -0.04 2.98 2.48 1xvyA1 TYR 107 HD2 0.06 0.08 -0.33 -0.04 7.15 6.92 1xvyA1 TYR 107 HE2 0.08 -0.00 -0.28 -0.04 6.85 6.62 1xvyA1 ASN 108 H 0.11 0.67 0.33 -0.55 8.53 9.09 1xvyA1 ASN 108 HA -0.12 0.32 0.99 -0.75 4.76 5.20 1xvyA1 ASN 108 HB2 -0.03 0.18 0.07 -0.04 2.88 3.06 1xvyA1 ASN 108 HB3 0.03 -0.06 0.28 -0.04 2.79 2.99 1xvyA1 ASN 108 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.90 1xvyA1 ASN 108 HD22 -0.04 0.35 0.05 -0.04 7.74 8.06 1xvyA1 PRO 109 HA 0.24 0.30 0.42 -0.51 4.44 4.89 1xvyA1 PRO 109 HB2 0.04 -0.01 -0.00 -0.04 2.28 2.27 1xvyA1 PRO 109 HB3 0.08 -0.01 0.07 -0.04 2.02 2.12 1xvyA1 PRO 109 HG2 -0.04 0.03 0.03 -0.04 2.03 2.00 1xvyA1 PRO 109 HG3 -0.10 0.03 -0.02 -0.04 2.03 1.89 1xvyA1 PRO 109 HD2 -0.13 0.51 0.38 -0.04 3.68 4.40 1xvyA1 PRO 109 HD3 -0.37 0.11 0.14 -0.04 3.65 3.49 1xvyA1 ALA 110 H 0.01 0.14 -0.36 -0.55 8.40 7.65 1xvyA1 ALA 110 HA 0.02 0.07 0.56 -0.75 4.34 4.24 1xvyA1 ALA 110 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1xvyA1 LYS 111 H 0.06 0.39 -0.17 -0.55 8.42 8.15 1xvyA1 LYS 111 HA 0.03 0.14 0.70 -0.75 4.32 4.43 1xvyA1 LYS 111 HB2 0.07 0.10 0.17 -0.04 1.87 2.16 1xvyA1 LYS 111 HB3 0.06 -0.03 0.05 -0.04 1.79 1.82 1xvyA1 LYS 111 HG2 0.02 -0.09 -0.07 -0.04 1.46 1.28 1xvyA1 LYS 111 HG3 0.02 0.06 -0.05 -0.04 1.46 1.45 1xvyA1 LYS 111 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 1xvyA1 LYS 111 HD3 0.02 0.05 -0.22 -0.04 1.68 1.48 1xvyA1 LYS 111 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.85 1xvyA1 LYS 111 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1xvyA1 LEU 112 H 0.14 0.43 0.06 -0.55 8.37 8.45 1xvyA1 LEU 112 HA 0.06 0.10 0.85 -0.75 4.35 4.60 1xvyA1 LEU 112 HB2 0.18 0.03 -0.14 -0.04 1.64 1.67 1xvyA1 LEU 112 HB3 0.26 -0.02 -0.00 -0.04 1.64 1.83 1xvyA1 LEU 112 HG 0.05 0.11 -0.35 -0.04 1.64 1.40 1xvyA1 LEU 112 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 1xvyA1 LEU 112 HD23 0.43 -0.02 -0.18 -0.04 0.89 1.09 1xvyA1 SER 113 H 0.01 0.14 0.04 -0.55 8.46 8.11 1xvyA1 SER 113 HA 0.04 0.14 0.49 -0.75 4.49 4.41 1xvyA1 SER 113 HB2 0.00 0.11 0.08 -0.04 3.95 4.10 1xvyA1 SER 113 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 1xvyA1 ASP 114 H 0.04 0.18 0.17 -0.55 8.40 8.24 1xvyA1 ASP 114 HA -0.11 0.15 0.50 -0.75 4.63 4.41 1xvyA1 ASP 114 HB2 0.03 -0.04 0.14 -0.04 2.71 2.80 1xvyA1 ASP 114 HB3 0.00 0.03 -0.02 -0.04 2.70 2.68 1xvyA1 ALA 115 H -0.01 0.06 -0.17 -0.55 8.40 7.73 1xvyA1 ALA 115 HA -0.02 0.10 0.39 -0.75 4.34 4.06 1xvyA1 ALA 115 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 1xvyA1 GLN 116 H -0.05 0.23 -0.71 -0.55 8.47 7.40 1xvyA1 GLN 116 HA -0.03 0.14 0.52 -0.75 4.36 4.24 1xvyA1 GLN 116 HB2 -0.06 0.10 -0.01 -0.04 2.15 2.15 1xvyA1 GLN 116 HB3 -0.16 0.02 0.05 -0.04 2.02 1.89 1xvyA1 GLN 116 HG2 -0.07 0.02 -0.20 -0.04 2.40 2.11 1xvyA1 GLN 116 HG3 -0.05 -0.12 -0.08 -0.04 2.39 2.09 1xvyA1 GLN 116 HE21 -0.13 0.02 -0.01 -0.04 6.97 6.81 1xvyA1 GLN 116 HE22 -0.10 -0.01 -0.05 -0.04 7.69 7.49 1xvyA1 LEU 117 H -0.13 0.27 -0.38 -0.55 8.37 7.58 1xvyA1 LEU 117 HA -0.09 0.05 0.32 -0.75 4.35 3.87 1xvyA1 LEU 117 HB2 -0.48 0.05 0.01 -0.04 1.64 1.18 1xvyA1 LEU 117 HB3 -1.17 0.02 -0.07 -0.04 1.64 0.37 1xvyA1 LEU 117 HG -0.40 0.03 -0.00 -0.04 1.64 1.22 1xvyA1 LEU 117 HD13 -0.53 -0.01 -0.02 -0.04 0.93 0.33 1xvyA1 LEU 117 HD23 -0.89 -0.01 -0.13 -0.04 0.89 -0.17 1xvyA1 PRO 118 HA 0.14 0.08 0.38 -0.51 4.44 4.53 1xvyA1 PRO 118 HB2 -0.11 -0.03 -0.12 -0.04 2.28 1.98 1xvyA1 PRO 118 HB3 -0.63 0.06 -0.01 -0.04 2.02 1.40 1xvyA1 PRO 118 HG2 -0.64 -0.03 -0.07 -0.04 2.03 1.24 1xvyA1 PRO 118 HG3 -1.53 0.03 -0.04 -0.04 2.03 0.44 1xvyA1 PRO 118 HD2 -0.89 0.06 0.09 -0.04 3.68 2.89 1xvyA1 PRO 118 HD3 -0.44 0.19 0.11 -0.04 3.65 3.47 1xvyA1 LYS 119 H 0.10 0.11 0.15 -0.55 8.42 8.23 1xvyA1 LYS 119 HA 0.20 0.21 0.57 -0.75 4.32 4.54 1xvyA1 LYS 119 HB2 0.07 -0.08 0.08 -0.04 1.87 1.90 1xvyA1 LYS 119 HB3 0.07 0.00 0.06 -0.04 1.79 1.88 1xvyA1 LYS 119 HG2 0.07 0.07 -0.00 -0.04 1.46 1.55 1xvyA1 LYS 119 HG3 0.06 0.05 0.03 -0.04 1.46 1.56 1xvyA1 LYS 119 HD2 0.03 0.02 0.00 -0.04 1.69 1.69 1xvyA1 LYS 119 HD3 0.03 -0.05 0.01 -0.04 1.68 1.62 1xvyA1 LYS 119 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1xvyA1 LYS 119 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1xvyA1 SER 120 H 0.10 0.14 -0.14 -0.55 8.46 8.02 1xvyA1 SER 120 HA -0.09 0.22 0.79 -0.75 4.49 4.66 1xvyA1 SER 120 HB2 -0.03 0.22 -0.16 -0.04 3.95 3.94 1xvyA1 SER 120 HB3 -0.04 -0.03 -0.03 -0.04 3.93 3.79 1xvyA1 LEU 121 H -0.92 0.11 0.11 -0.55 8.37 7.12 1xvyA1 LEU 121 HA -0.69 0.17 0.50 -0.75 4.35 3.57 1xvyA1 LEU 121 HB2 -0.90 -0.05 0.10 -0.04 1.64 0.76 1xvyA1 LEU 121 HB3 -0.61 -0.04 0.02 -0.04 1.64 0.97 1xvyA1 LEU 121 HG -0.55 0.04 -0.17 -0.04 1.64 0.93 1xvyA1 LEU 121 HD13 -0.19 0.02 -0.01 -0.04 0.93 0.72 1xvyA1 LEU 121 HD23 -0.68 0.01 -0.21 -0.04 0.89 -0.03 1xvyA1 LEU 122 H -0.27 0.06 -0.25 -0.55 8.37 7.37 1xvyA1 LEU 122 HA 0.06 0.11 0.32 -0.75 4.35 4.09 1xvyA1 LEU 122 HB2 -0.07 -0.02 0.02 -0.04 1.64 1.52 1xvyA1 LEU 122 HB3 0.04 0.07 -0.02 -0.04 1.64 1.69 1xvyA1 LEU 122 HG -0.09 0.07 -0.00 -0.04 1.64 1.57 1xvyA1 LEU 122 HD13 -0.16 0.01 -0.03 -0.04 0.93 0.71 1xvyA1 LEU 122 HD23 -0.33 -0.02 -0.01 -0.04 0.89 0.49 1xvyA1 ASP 123 H -0.08 0.26 -0.47 -0.55 8.40 7.56 1xvyA1 ASP 123 HA 0.09 0.05 0.36 -0.75 4.63 4.38 1xvyA1 ASP 123 HB2 -0.13 0.17 0.09 -0.04 2.71 2.80 1xvyA1 ASP 123 HB3 0.15 0.05 0.04 -0.04 2.70 2.90 1xvyA1 LEU 124 H -0.20 0.35 -0.37 -0.55 8.37 7.60 1xvyA1 LEU 124 HA -0.60 0.09 0.35 -0.75 4.35 3.43 1xvyA1 LEU 124 HB2 -0.37 0.08 0.01 -0.04 1.64 1.31 1xvyA1 LEU 124 HB3 -1.63 0.00 0.01 -0.04 1.64 -0.01 1xvyA1 LEU 124 HG -0.61 0.01 0.07 -0.04 1.64 1.06 1xvyA1 LEU 124 HD13 -0.87 -0.02 -0.04 -0.04 0.93 -0.04 1xvyA1 LEU 124 HD23 -1.60 0.00 -0.09 -0.04 0.89 -0.84 1xvyA1 ALA 125 H 0.12 0.29 -0.50 -0.55 8.40 7.77 1xvyA1 ALA 125 HA -0.02 0.10 0.49 -0.75 4.34 4.16 1xvyA1 ALA 125 HB3 0.01 -0.00 0.06 -0.04 1.41 1.44 1xvyA1 LYS 126 H 0.23 0.52 -0.20 -0.55 8.42 8.42 1xvyA1 LYS 126 HA 0.14 0.08 0.33 -0.75 4.32 4.11 1xvyA1 LYS 126 HB2 0.37 0.11 0.13 -0.04 1.87 2.44 1xvyA1 LYS 126 HB3 0.17 -0.09 0.09 -0.04 1.79 1.91 1xvyA1 LYS 126 HG2 0.12 -0.01 0.02 -0.04 1.46 1.55 1xvyA1 LYS 126 HG3 0.16 0.01 0.08 -0.04 1.46 1.67 1xvyA1 LYS 126 HD2 0.22 0.02 0.07 -0.04 1.69 1.96 1xvyA1 LYS 126 HD3 0.14 -0.01 0.03 -0.04 1.68 1.80 1xvyA1 LYS 126 HE2 0.10 -0.02 -0.00 -0.04 2.99 3.02 1xvyA1 LYS 126 HE3 0.09 0.01 -0.01 -0.04 2.99 3.03 1xvyA1 PRO 127 HA 0.10 0.15 0.44 -0.51 4.44 4.63 1xvyA1 PRO 127 HB2 0.04 0.00 0.05 -0.04 2.28 2.33 1xvyA1 PRO 127 HB3 0.04 0.05 0.12 -0.04 2.02 2.20 1xvyA1 PRO 127 HG2 0.05 0.01 0.09 -0.04 2.03 2.14 1xvyA1 PRO 127 HG3 0.06 0.09 0.11 -0.04 2.03 2.24 1xvyA1 PRO 127 HD2 0.08 0.04 0.20 -0.04 3.68 3.96 1xvyA1 PRO 127 HD3 0.09 0.15 0.23 -0.04 3.65 4.07 1xvyA1 GLU 128 H 0.08 0.05 -0.32 -0.55 8.60 7.86 1xvyA1 GLU 128 HA -0.08 0.06 0.32 -0.75 4.29 3.84 1xvyA1 GLU 128 HB2 -0.26 0.04 0.05 -0.04 2.09 1.87 1xvyA1 GLU 128 HB3 -0.06 -0.06 0.06 -0.04 1.99 1.90 1xvyA1 GLU 128 HG2 0.17 -0.10 -0.07 -0.04 2.34 2.30 1xvyA1 GLU 128 HG3 -0.51 0.10 -0.25 -0.04 2.34 1.64 1xvyA1 TRP 129 H 0.29 0.45 -0.54 -0.55 7.97 7.62 1xvyA1 TRP 129 HA 0.18 0.12 0.57 -0.75 4.62 4.73 1xvyA1 TRP 129 HB2 0.20 0.21 -0.02 -0.04 3.23 3.57 1xvyA1 TRP 129 HB3 0.41 -0.06 0.06 -0.04 3.23 3.60 1xvyA1 TRP 129 HD1 0.06 0.08 -0.08 -0.04 7.22 7.23 1xvyA1 TRP 129 HE1 -0.01 -0.07 -0.13 -0.04 10.20 9.95 1xvyA1 TRP 129 HE3 0.36 -0.05 -0.06 -0.04 7.59 7.79 1xvyA1 TRP 129 HZ2 -0.09 0.17 -0.08 -0.04 7.44 7.39 1xvyA1 TRP 129 HZ3 0.35 0.01 -0.12 -0.04 7.13 7.32 1xvyA1 TRP 129 HH2 0.07 -0.01 -0.12 -0.04 7.19 7.09 1xvyA1 LYS 130 H 0.17 0.41 -0.21 -0.55 8.42 8.25 1xvyA1 LYS 130 HA 0.15 0.00 0.49 -0.75 4.32 4.21 1xvyA1 LYS 130 HB2 0.08 -0.01 0.16 -0.04 1.87 2.07 1xvyA1 LYS 130 HB3 0.05 -0.02 0.13 -0.04 1.79 1.90 1xvyA1 LYS 130 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 1xvyA1 LYS 130 HG3 0.02 0.13 0.07 -0.04 1.46 1.64 1xvyA1 LYS 130 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 1xvyA1 LYS 130 HD3 0.03 -0.06 0.01 -0.04 1.68 1.63 1xvyA1 LYS 130 HE2 0.01 -0.08 0.02 -0.04 2.99 2.90 1xvyA1 LYS 130 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1xvyA1 GLY 131 H 0.01 0.63 0.44 -0.55 8.43 8.97 1xvyA1 GLY 131 HA2 -0.04 0.03 0.41 -0.51 4.01 3.91 1xvyA1 GLY 131 HA3 0.02 0.03 0.55 -0.51 4.01 4.09 1xvyA1 ARG 132 H 0.31 0.53 -0.15 -0.55 8.46 8.60 1xvyA1 ARG 132 HA 0.20 0.11 0.67 -0.75 4.34 4.57 1xvyA1 ARG 132 HB2 0.83 0.05 0.01 -0.04 1.90 2.75 1xvyA1 ARG 132 HB3 0.41 -0.11 0.08 -0.04 1.80 2.13 1xvyA1 ARG 132 HG2 0.08 -0.02 -0.19 -0.04 1.67 1.50 1xvyA1 ARG 132 HG3 0.12 0.15 -0.28 -0.04 1.67 1.62 1xvyA1 ARG 132 HD2 -0.23 0.08 0.03 -0.04 3.22 3.05 1xvyA1 ARG 132 HD3 -0.53 -0.06 -0.01 -0.04 3.22 2.59 1xvyA1 TRP 133 H 0.17 0.28 0.04 -0.55 7.97 7.91 1xvyA1 TRP 133 HA 0.15 0.32 1.02 -0.75 4.62 5.37 1xvyA1 TRP 133 HB2 0.21 -0.10 -0.09 -0.04 3.23 3.22 1xvyA1 TRP 133 HB3 0.36 0.04 -0.32 -0.04 3.23 3.27 1xvyA1 TRP 133 HD1 0.43 0.15 -0.00 -0.04 7.22 7.76 1xvyA1 TRP 133 HE1 0.11 0.37 -0.04 -0.04 10.20 10.59 1xvyA1 TRP 133 HE3 0.20 0.07 -0.21 -0.04 7.59 7.61 1xvyA1 TRP 133 HZ2 -0.39 0.06 -0.15 -0.04 7.44 6.91 1xvyA1 TRP 133 HZ3 0.12 -0.10 -0.14 -0.04 7.13 6.96 1xvyA1 TRP 133 HH2 -0.37 -0.06 -0.11 -0.04 7.19 6.62 1xvyA1 ALA 134 H 0.37 0.35 0.43 -0.55 8.40 9.01 1xvyA1 ALA 134 HA 0.01 0.24 1.13 -0.75 4.34 4.96 1xvyA1 ALA 134 HB3 0.22 -0.01 0.03 -0.04 1.41 1.60 1xvyA1 ALA 135 H 0.21 0.61 0.41 -0.55 8.40 9.09 1xvyA1 ALA 135 HA 0.09 0.11 0.64 -0.75 4.34 4.43 1xvyA1 ALA 135 HB3 -0.28 0.01 -0.01 -0.04 1.41 1.08 1xvyA1 SER 136 H -0.07 0.15 0.13 -0.55 8.46 8.13 1xvyA1 SER 136 HA 0.04 0.45 1.06 -0.75 4.49 5.29 1xvyA1 SER 136 HB2 0.04 0.16 -0.18 -0.04 3.95 3.92 1xvyA1 SER 136 HB3 0.04 -0.10 0.19 -0.04 3.93 4.01 1xvyA1 PRO 137 HA 0.03 0.01 0.23 -0.51 4.44 4.19 1xvyA1 PRO 137 HB2 0.04 0.11 -0.08 -0.04 2.28 2.31 1xvyA1 PRO 137 HB3 -0.23 0.06 0.01 -0.04 2.02 1.82 1xvyA1 PRO 137 HG2 0.08 0.04 0.06 -0.04 2.03 2.17 1xvyA1 PRO 137 HG3 0.23 0.18 0.04 -0.04 2.03 2.44 1xvyA1 PRO 137 HD2 0.08 0.13 0.24 -0.04 3.68 4.08 1xvyA1 PRO 137 HD3 0.17 0.23 -0.11 -0.04 3.65 3.89 1xvyA1 SER 138 H 0.07 0.10 -0.25 -0.55 8.46 7.83 1xvyA1 SER 138 HA 0.09 0.18 0.39 -0.75 4.49 4.39 1xvyA1 SER 138 HB2 0.06 0.01 0.10 -0.04 3.95 4.08 1xvyA1 SER 138 HB3 0.05 0.11 0.07 -0.04 3.93 4.12 1xvyA1 GLY 139 H 0.13 0.30 -0.27 -0.55 8.43 8.05 1xvyA1 GLY 139 HA2 0.12 0.12 0.66 -0.51 4.01 4.40 1xvyA1 GLY 139 HA3 0.15 -0.07 0.35 -0.51 4.01 3.93 1xvyA1 ALA 140 H 0.13 0.13 0.22 -0.55 8.40 8.34 1xvyA1 ALA 140 HA 0.13 0.17 0.40 -0.75 4.34 4.30 1xvyA1 ALA 140 HB3 0.12 -0.01 0.13 -0.04 1.41 1.61 1xvyA1 ASP 141 H 0.23 0.04 -0.19 -0.55 8.40 7.92 1xvyA1 ASP 141 HA 0.49 0.09 0.35 -0.75 4.63 4.81 1xvyA1 ASP 141 HB2 0.25 -0.08 0.14 -0.04 2.71 2.98 1xvyA1 ASP 141 HB3 0.16 0.12 -0.02 -0.04 2.70 2.91 1xvyA1 PHE 142 H 0.27 0.11 -0.09 -0.55 8.34 8.08 1xvyA1 PHE 142 HA 0.01 0.10 0.35 -0.75 4.62 4.34 1xvyA1 PHE 142 HB2 0.06 -0.06 0.09 -0.04 3.15 3.20 1xvyA1 PHE 142 HB3 0.08 0.15 0.05 -0.04 3.06 3.30 1xvyA1 PHE 142 HD2 0.09 0.06 -0.09 -0.04 7.28 7.30 1xvyA1 PHE 142 HE2 0.24 0.07 -0.06 -0.04 7.38 7.59 1xvyA1 PHE 142 HZ 0.55 0.09 -0.09 -0.04 7.32 7.84 1xvyA1 GLN 143 H 0.21 0.41 -0.25 -0.55 8.47 8.28 1xvyA1 GLN 143 HA 0.03 0.09 0.33 -0.75 4.36 4.05 1xvyA1 GLN 143 HB2 0.12 -0.08 0.04 -0.04 2.15 2.19 1xvyA1 GLN 143 HB3 0.08 -0.07 -0.01 -0.04 2.02 1.99 1xvyA1 GLN 143 HG2 0.18 0.02 -0.04 -0.04 2.40 2.51 1xvyA1 GLN 143 HG3 0.21 0.24 -0.02 -0.04 2.39 2.77 1xvyA1 GLN 143 HE21 0.09 -0.06 -0.08 -0.04 6.97 6.88 1xvyA1 GLN 143 HE22 0.13 0.44 0.03 -0.04 7.69 8.25 1xvyA1 ALA 144 H 0.15 0.45 -0.41 -0.55 8.40 8.04 1xvyA1 ALA 144 HA 0.08 -0.02 0.55 -0.75 4.34 4.19 1xvyA1 ALA 144 HB3 0.32 0.01 0.11 -0.04 1.41 1.81 1xvyA1 ILE 145 H 0.06 0.38 -0.09 -0.55 8.25 8.06 1xvyA1 ILE 145 HA 0.00 0.05 0.51 -0.75 4.18 3.98 1xvyA1 ILE 145 HB -0.47 0.16 0.18 -0.04 1.89 1.72 1xvyA1 ILE 145 HG12 0.30 0.04 0.03 -0.04 1.49 1.83 1xvyA1 ILE 145 HG13 0.20 -0.00 0.06 -0.04 1.21 1.43 1xvyA1 ILE 145 HG23 -0.19 0.02 -0.09 -0.04 0.93 0.62 1xvyA1 ILE 145 HD13 -0.16 -0.02 -0.07 -0.04 0.88 0.59 1xvyA1 VAL 146 H -0.38 0.52 -0.14 -0.55 8.24 7.69 1xvyA1 VAL 146 HA -0.31 0.04 0.39 -0.75 4.13 3.49 1xvyA1 VAL 146 HB -0.09 0.06 0.08 -0.04 2.12 2.13 1xvyA1 VAL 146 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 1xvyA1 VAL 146 HG23 -0.27 0.06 -0.04 -0.04 0.95 0.66 1xvyA1 SER 147 H -0.13 0.49 -0.22 -0.55 8.46 8.06 1xvyA1 SER 147 HA -0.09 0.01 0.45 -0.75 4.49 4.11 1xvyA1 SER 147 HB2 -0.03 -0.25 0.01 -0.04 3.95 3.63 1xvyA1 SER 147 HB3 -0.03 0.07 0.05 -0.04 3.93 3.98 1xvyA1 ALA 148 H -0.47 0.51 -0.22 -0.55 8.40 7.67 1xvyA1 ALA 148 HA -0.40 0.01 0.52 -0.75 4.34 3.72 1xvyA1 ALA 148 HB3 -1.36 0.05 0.09 -0.04 1.41 0.15 1xvyA1 LEU 149 H -0.37 0.51 -0.10 -0.55 8.37 7.87 1xvyA1 LEU 149 HA -0.30 0.02 0.42 -0.75 4.35 3.73 1xvyA1 LEU 149 HB2 -0.50 0.02 0.05 -0.04 1.64 1.17 1xvyA1 LEU 149 HB3 -0.32 0.14 0.15 -0.04 1.64 1.56 1xvyA1 LEU 149 HG -0.27 -0.01 -0.24 -0.04 1.64 1.08 1xvyA1 LEU 149 HD13 -0.45 -0.02 -0.03 -0.04 0.93 0.39 1xvyA1 LEU 149 HD23 -0.85 0.01 -0.08 -0.04 0.89 -0.08 1xvyA1 LEU 150 H -0.18 0.60 -0.20 -0.55 8.37 8.04 1xvyA1 LEU 150 HA -0.08 0.02 0.24 -0.75 4.35 3.78 1xvyA1 LEU 150 HB2 -0.06 0.02 0.02 -0.04 1.64 1.58 1xvyA1 LEU 150 HB3 -0.08 0.08 0.15 -0.04 1.64 1.76 1xvyA1 LEU 150 HG -0.03 0.06 -0.28 -0.04 1.64 1.34 1xvyA1 LEU 150 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 1xvyA1 LEU 150 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1xvyA1 GLU 151 H -0.12 0.51 -0.17 -0.55 8.60 8.27 1xvyA1 GLU 151 HA -0.04 0.01 0.41 -0.75 4.29 3.91 1xvyA1 GLU 151 HB2 -0.05 -0.04 0.04 -0.04 2.09 2.01 1xvyA1 GLU 151 HB3 -0.11 0.07 0.17 -0.04 1.99 2.08 1xvyA1 GLU 151 HG2 -0.02 -0.11 -0.03 -0.04 2.34 2.15 1xvyA1 GLU 151 HG3 -0.04 0.08 -0.18 -0.04 2.34 2.16 1xvyA1 LEU 152 H -0.13 0.51 -0.22 -0.55 8.37 7.98 1xvyA1 LEU 152 HA -0.06 0.06 0.38 -0.75 4.35 3.97 1xvyA1 LEU 152 HB2 -0.15 0.02 0.17 -0.04 1.64 1.64 1xvyA1 LEU 152 HB3 -0.10 -0.03 0.03 -0.04 1.64 1.50 1xvyA1 LEU 152 HG -0.11 -0.01 0.02 -0.04 1.64 1.50 1xvyA1 LEU 152 HD13 -0.11 -0.03 -0.13 -0.04 0.93 0.63 1xvyA1 LEU 152 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.80 1xvyA1 LYS 153 H -0.10 0.44 -0.08 -0.55 8.42 8.13 1xvyA1 LYS 153 HA -0.06 0.20 0.81 -0.75 4.32 4.51 1xvyA1 LYS 153 HB2 -0.12 0.11 0.02 -0.04 1.87 1.84 1xvyA1 LYS 153 HB3 -0.07 -0.10 0.06 -0.04 1.79 1.63 1xvyA1 LYS 153 HG2 -0.10 0.05 -0.34 -0.04 1.46 1.02 1xvyA1 LYS 153 HG3 -0.17 -0.06 -0.03 -0.04 1.46 1.15 1xvyA1 LYS 153 HD2 -0.12 -0.07 -0.02 -0.04 1.69 1.45 1xvyA1 LYS 153 HD3 -0.07 -0.00 0.02 -0.04 1.68 1.59 1xvyA1 LYS 153 HE2 -0.07 -0.04 0.00 -0.04 2.99 2.84 1xvyA1 LYS 153 HE3 -0.06 0.05 -0.00 -0.04 2.99 2.94 1xvyA1 GLY 154 H -0.05 0.44 0.02 -0.55 8.43 8.29 1xvyA1 GLY 154 HA2 -0.02 0.10 0.38 -0.51 4.01 3.96 1xvyA1 GLY 154 HA3 -0.02 0.09 0.55 -0.51 4.01 4.12 1xvyA1 GLU 155 H -0.00 0.19 0.16 -0.55 8.60 8.40 1xvyA1 GLU 155 HA 0.01 0.06 0.38 -0.75 4.29 3.97 1xvyA1 GLU 155 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 1xvyA1 GLU 155 HB3 0.01 0.01 0.13 -0.04 1.99 2.10 1xvyA1 GLU 155 HG2 0.02 0.02 -0.18 -0.04 2.34 2.16 1xvyA1 GLU 155 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 1xvyA1 LYS 156 H 0.01 0.13 -0.09 -0.55 8.42 7.91 1xvyA1 LYS 156 HA 0.03 0.09 0.39 -0.75 4.32 4.08 1xvyA1 LYS 156 HB2 0.02 0.01 0.10 -0.04 1.87 1.95 1xvyA1 LYS 156 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 1xvyA1 LYS 156 HG2 0.03 0.03 -0.17 -0.04 1.46 1.30 1xvyA1 LYS 156 HG3 0.02 0.01 0.02 -0.04 1.46 1.48 1xvyA1 LYS 156 HD2 0.02 0.00 0.01 -0.04 1.69 1.67 1xvyA1 LYS 156 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1xvyA1 LYS 156 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1xvyA1 LYS 156 HE3 0.02 0.00 -0.05 -0.04 2.99 2.93 1xvyA1 ALA 157 H 0.01 0.20 -0.19 -0.55 8.40 7.87 1xvyA1 ALA 157 HA 0.05 0.05 0.31 -0.75 4.34 3.99 1xvyA1 ALA 157 HB3 -0.00 0.05 0.02 -0.04 1.41 1.44 1xvyA1 THR 158 H 0.02 0.40 -0.38 -0.55 8.28 7.76 1xvyA1 THR 158 HA 0.06 0.01 0.25 -0.75 4.39 3.96 1xvyA1 THR 158 HB 0.02 0.03 0.05 -0.04 4.32 4.37 1xvyA1 THR 158 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.01 1xvyA1 LEU 159 H 0.06 0.70 -0.03 -0.55 8.37 8.55 1xvyA1 LEU 159 HA 0.09 -0.01 0.39 -0.75 4.35 4.07 1xvyA1 LEU 159 HB2 0.05 -0.02 0.13 -0.04 1.64 1.75 1xvyA1 LEU 159 HB3 0.05 0.09 0.14 -0.04 1.64 1.87 1xvyA1 LEU 159 HG 0.05 0.01 -0.18 -0.04 1.64 1.48 1xvyA1 LEU 159 HD13 0.05 -0.02 0.02 -0.04 0.93 0.93 1xvyA1 LEU 159 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.85 1xvyA1 ALA 160 H 0.09 0.53 -0.22 -0.55 8.40 8.25 1xvyA1 ALA 160 HA 0.07 0.02 0.38 -0.75 4.34 4.06 1xvyA1 ALA 160 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 1xvyA1 TRP 161 H 0.29 0.56 -0.12 -0.55 7.97 8.15 1xvyA1 TRP 161 HA 0.05 0.03 0.44 -0.75 4.62 4.38 1xvyA1 TRP 161 HB2 -0.01 0.05 0.11 -0.04 3.23 3.34 1xvyA1 TRP 161 HB3 0.00 0.08 0.11 -0.04 3.23 3.38 1xvyA1 TRP 161 HD1 -0.03 0.05 0.05 -0.04 7.22 7.26 1xvyA1 TRP 161 HE1 -0.18 0.25 -0.02 -0.04 10.20 10.21 1xvyA1 TRP 161 HE3 0.04 0.08 -0.25 -0.04 7.59 7.42 1xvyA1 TRP 161 HZ2 -0.32 0.04 -0.09 -0.04 7.44 7.03 1xvyA1 TRP 161 HZ3 0.18 -0.05 -0.12 -0.04 7.13 7.10 1xvyA1 TRP 161 HH2 0.35 -0.04 -0.10 -0.04 7.19 7.36 1xvyA1 LEU 162 H 0.27 0.55 -0.19 -0.55 8.37 8.45 1xvyA1 LEU 162 HA -0.01 -0.03 0.38 -0.75 4.35 3.94 1xvyA1 LEU 162 HB2 0.12 0.12 0.11 -0.04 1.64 1.95 1xvyA1 LEU 162 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.61 1xvyA1 LEU 162 HG 0.40 0.12 -0.03 -0.04 1.64 2.09 1xvyA1 LEU 162 HD13 0.12 -0.04 -0.25 -0.04 0.93 0.73 1xvyA1 LEU 162 HD23 0.35 -0.03 -0.06 -0.04 0.89 1.11 1xvyA1 LYS 163 H 0.04 0.62 -0.05 -0.55 8.42 8.48 1xvyA1 LYS 163 HA -0.01 0.11 0.61 -0.75 4.32 4.28 1xvyA1 LYS 163 HB2 0.03 0.07 0.18 -0.04 1.87 2.10 1xvyA1 LYS 163 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 1xvyA1 LYS 163 HG2 0.02 0.03 0.06 -0.04 1.46 1.53 1xvyA1 LYS 163 HG3 0.03 0.05 0.04 -0.04 1.46 1.54 1xvyA1 LYS 163 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.57 1xvyA1 LYS 163 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 1xvyA1 LYS 163 HE2 0.02 0.12 -0.08 -0.04 2.99 3.01 1xvyA1 LYS 163 HE3 0.03 -0.07 -0.09 -0.04 2.99 2.82 1xvyA1 ALA 164 H -0.04 0.51 -0.10 -0.55 8.40 8.22 1xvyA1 ALA 164 HA -0.02 0.02 0.48 -0.75 4.34 4.07 1xvyA1 ALA 164 HB3 -0.06 0.06 0.17 -0.04 1.41 1.55 1xvyA1 MET 165 H -0.32 0.52 -0.14 -0.55 8.47 7.99 1xvyA1 MET 165 HA -0.09 0.03 0.40 -0.75 4.52 4.11 1xvyA1 MET 165 HB2 -0.78 -0.04 0.03 -0.04 2.15 1.32 1xvyA1 MET 165 HB3 -0.38 0.16 0.18 -0.04 2.03 1.95 1xvyA1 MET 165 HG2 -0.92 0.07 -0.36 -0.04 2.63 1.38 1xvyA1 MET 165 HG3 -0.81 -0.06 -0.08 -0.04 2.56 1.57 1xvyA1 MET 165 HE3 -1.33 -0.02 -0.13 -0.04 2.10 0.58 1xvyA1 LYS 166 H -0.12 0.54 -0.15 -0.55 8.42 8.14 1xvyA1 LYS 166 HA 0.09 -0.06 0.39 -0.75 4.32 3.99 1xvyA1 LYS 166 HB2 -0.02 0.03 0.15 -0.04 1.87 2.00 1xvyA1 LYS 166 HB3 -0.02 0.19 0.21 -0.04 1.79 2.14 1xvyA1 LYS 166 HG2 0.01 0.03 0.06 -0.04 1.46 1.51 1xvyA1 LYS 166 HG3 0.00 -0.05 -0.19 -0.04 1.46 1.18 1xvyA1 LYS 166 HD2 0.08 -0.06 0.07 -0.04 1.69 1.73 1xvyA1 LYS 166 HD3 0.04 -0.02 -0.17 -0.04 1.68 1.49 1xvyA1 LYS 166 HE2 0.01 -0.02 0.08 -0.04 2.99 3.01 1xvyA1 LYS 166 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.90 1xvyA1 THR 167 H -0.02 0.32 -0.27 -0.55 8.28 7.76 1xvyA1 THR 167 HA -0.02 -0.00 0.56 -0.75 4.39 4.18 1xvyA1 THR 167 HB 0.01 0.19 0.18 -0.04 4.32 4.65 1xvyA1 THR 167 HG23 0.01 -0.04 -0.02 -0.04 1.22 1.13 1xvyA1 ASN 168 H -0.02 0.37 -0.06 -0.55 8.53 8.26 1xvyA1 ASN 168 HA 0.00 0.01 0.55 -0.75 4.76 4.56 1xvyA1 ASN 168 HB2 0.17 0.04 0.06 -0.04 2.88 3.10 1xvyA1 ASN 168 HB3 0.28 -0.04 -0.15 -0.04 2.79 2.84 1xvyA1 ASN 168 HD21 0.22 0.02 -0.63 -0.04 7.03 6.60 1xvyA1 ASN 168 HD22 0.39 0.42 -0.12 -0.04 7.74 8.39 1xvyA1 PHE 169 H -0.10 0.69 0.12 -0.55 8.34 8.49 1xvyA1 PHE 169 HA -0.99 0.21 0.59 -0.75 4.62 3.68 1xvyA1 PHE 169 HB2 -1.93 -0.09 -0.06 -0.04 3.15 1.03 1xvyA1 PHE 169 HB3 -1.56 -0.01 0.05 -0.04 3.06 1.50 1xvyA1 PHE 169 HD2 -0.44 0.14 -0.11 -0.04 7.28 6.83 1xvyA1 PHE 169 HE2 -0.24 0.01 -0.10 -0.04 7.38 7.01 1xvyA1 PHE 169 HZ -0.19 -0.04 -0.05 -0.04 7.32 7.00 1xvyA1 THR 170 H -0.56 0.45 0.46 -0.55 8.28 8.08 1xvyA1 THR 170 HA -0.81 0.18 0.94 -0.75 4.39 3.95 1xvyA1 THR 170 HB -0.18 -0.08 0.08 -0.04 4.32 4.10 1xvyA1 THR 170 HG23 -0.51 0.01 -0.08 -0.04 1.22 0.59 1xvyA1 ALA 171 H -0.87 0.20 0.16 -0.55 8.40 7.34 1xvyA1 ALA 171 HA -0.22 0.19 0.83 -0.75 4.34 4.38 1xvyA1 ALA 171 HB3 -0.20 -0.00 0.10 -0.04 1.41 1.26 1xvyA1 TYR 172 H 0.06 0.48 0.40 -0.55 8.29 8.68 1xvyA1 TYR 172 HA -0.07 0.19 0.54 -0.75 4.56 4.46 1xvyA1 TYR 172 HB2 -0.06 -0.09 -0.11 -0.04 3.06 2.77 1xvyA1 TYR 172 HB3 -0.05 -0.05 -0.14 -0.04 2.98 2.70 1xvyA1 TYR 172 HD2 -0.08 -0.06 -0.12 -0.04 7.15 6.85 1xvyA1 TYR 172 HE2 -0.08 0.03 -0.11 -0.04 6.85 6.64 1xvyA1 LYS 173 H 0.08 0.25 0.06 -0.55 8.42 8.26 1xvyA1 LYS 173 HA 0.05 0.02 0.80 -0.75 4.32 4.43 1xvyA1 LYS 173 HB2 0.04 0.05 0.21 -0.04 1.87 2.13 1xvyA1 LYS 173 HB3 0.04 -0.02 0.09 -0.04 1.79 1.85 1xvyA1 LYS 173 HG2 0.02 -0.03 -0.00 -0.04 1.46 1.41 1xvyA1 LYS 173 HG3 -0.00 0.06 -0.02 -0.04 1.46 1.45 1xvyA1 LYS 173 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 1xvyA1 LYS 173 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 1xvyA1 LYS 173 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1xvyA1 LYS 173 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1xvyA1 GLY 174 H 0.06 0.21 0.10 -0.55 8.43 8.25 1xvyA1 GLY 174 HA2 0.06 -0.06 0.41 -0.51 4.01 3.91 1xvyA1 GLY 174 HA3 0.05 0.21 0.65 -0.51 4.01 4.40 1xvyA1 ASN 175 H -0.00 0.12 0.20 -0.55 8.53 8.30 1xvyA1 ASN 175 HA -0.19 0.16 0.57 -0.75 4.76 4.54 1xvyA1 ASN 175 HB2 -0.47 -0.02 0.17 -0.04 2.88 2.52 1xvyA1 ASN 175 HB3 -1.03 0.08 0.08 -0.04 2.79 1.88 1xvyA1 ASN 175 HD21 0.11 -0.04 0.09 -0.04 7.03 7.14 1xvyA1 ASN 175 HD22 0.27 0.01 0.10 -0.04 7.74 8.09 1xvyA1 SER 176 H -0.09 0.07 -0.07 -0.55 8.46 7.81 1xvyA1 SER 176 HA -0.15 0.13 0.56 -0.75 4.49 4.29 1xvyA1 SER 176 HB2 0.05 0.10 0.03 -0.04 3.95 4.09 1xvyA1 SER 176 HB3 0.19 -0.01 0.09 -0.04 3.93 4.16 1xvyA1 THR 177 H -0.05 0.03 -0.37 -0.55 8.28 7.33 1xvyA1 THR 177 HA -0.09 0.09 0.43 -0.75 4.39 4.07 1xvyA1 THR 177 HB 0.02 0.11 -0.20 -0.04 4.32 4.21 1xvyA1 THR 177 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.11 1xvyA1 VAL 178 H -0.13 0.37 -0.14 -0.55 8.24 7.80 1xvyA1 VAL 178 HA -0.44 0.10 0.35 -0.75 4.13 3.39 1xvyA1 VAL 178 HB -0.15 0.01 0.08 -0.04 2.12 2.02 1xvyA1 VAL 178 HG13 -0.04 0.03 -0.29 -0.04 0.97 0.63 1xvyA1 VAL 178 HG23 0.05 0.02 -0.20 -0.04 0.95 0.77 1xvyA1 MET 179 H -0.21 0.47 -0.24 -0.55 8.47 7.95 1xvyA1 MET 179 HA -0.14 0.04 0.31 -0.75 4.52 3.97 1xvyA1 MET 179 HB2 -0.16 -0.08 0.06 -0.04 2.15 1.93 1xvyA1 MET 179 HB3 -0.12 0.05 0.12 -0.04 2.03 2.03 1xvyA1 MET 179 HG2 -0.09 0.24 -0.15 -0.04 2.63 2.59 1xvyA1 MET 179 HG3 -0.10 -0.02 -0.01 -0.04 2.56 2.39 1xvyA1 MET 179 HE3 0.01 -0.01 -0.17 -0.04 2.10 1.88 1xvyA1 LYS 180 H -0.15 0.49 -0.17 -0.55 8.42 8.04 1xvyA1 LYS 180 HA -0.09 0.11 0.45 -0.75 4.32 4.04 1xvyA1 LYS 180 HB2 -0.08 -0.00 0.13 -0.04 1.87 1.88 1xvyA1 LYS 180 HB3 -0.12 0.05 0.12 -0.04 1.79 1.80 1xvyA1 LYS 180 HG2 -0.07 0.02 -0.11 -0.04 1.46 1.26 1xvyA1 LYS 180 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.40 1xvyA1 LYS 180 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.53 1xvyA1 LYS 180 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 1xvyA1 LYS 180 HE2 -0.04 0.04 -0.05 -0.04 2.99 2.90 1xvyA1 LYS 180 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1xvyA1 ALA 181 H -0.31 0.57 -0.20 -0.55 8.40 7.91 1xvyA1 ALA 181 HA -0.18 0.00 0.41 -0.75 4.34 3.81 1xvyA1 ALA 181 HB3 -0.66 0.03 0.01 -0.04 1.41 0.74 1xvyA1 VAL 182 H -0.19 0.51 -0.20 -0.55 8.24 7.82 1xvyA1 VAL 182 HA -0.06 0.32 0.38 -0.75 4.13 4.02 1xvyA1 VAL 182 HB -0.11 0.01 -0.01 -0.04 2.12 1.96 1xvyA1 VAL 182 HG13 -0.06 0.03 -0.38 -0.04 0.97 0.52 1xvyA1 VAL 182 HG23 -0.08 0.03 -0.31 -0.04 0.95 0.55 1xvyA1 ASN 183 H -0.11 0.64 -0.20 -0.55 8.53 8.32 1xvyA1 ASN 183 HA -0.08 -0.02 0.20 -0.75 4.76 4.11 1xvyA1 ASN 183 HB2 -0.09 0.18 0.02 -0.04 2.88 2.95 1xvyA1 ASN 183 HB3 -0.08 0.08 0.06 -0.04 2.79 2.81 1xvyA1 ASN 183 HD21 -0.05 -0.10 -0.20 -0.04 7.03 6.64 1xvyA1 ASN 183 HD22 -0.05 0.13 -0.15 -0.04 7.74 7.62 1xvyA1 ALA 184 H -0.08 0.43 -0.30 -0.55 8.40 7.91 1xvyA1 ALA 184 HA -0.04 0.05 0.47 -0.75 4.34 4.06 1xvyA1 ALA 184 HB3 -0.05 -0.03 0.09 -0.04 1.41 1.39 1xvyA1 GLY 185 H -0.04 0.38 -0.51 -0.55 8.43 7.71 1xvyA1 GLY 185 HA2 -0.01 0.09 0.26 -0.51 4.01 3.84 1xvyA1 GLY 185 HA3 -0.01 0.04 0.55 -0.51 4.01 4.07 1xvyA1 GLN 186 H -0.03 0.41 -0.06 -0.55 8.47 8.24 1xvyA1 GLN 186 HA 0.01 0.10 0.49 -0.75 4.36 4.21 1xvyA1 GLN 186 HB2 -0.02 -0.05 0.05 -0.04 2.15 2.09 1xvyA1 GLN 186 HB3 0.05 -0.04 0.03 -0.04 2.02 2.03 1xvyA1 GLN 186 HG2 0.01 -0.00 -0.02 -0.04 2.40 2.34 1xvyA1 GLN 186 HG3 -0.02 0.06 -0.16 -0.04 2.39 2.24 1xvyA1 GLN 186 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 1xvyA1 GLN 186 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 1xvyA1 VAL 187 H -0.01 0.28 -0.26 -0.55 8.24 7.70 1xvyA1 VAL 187 HA 0.06 0.20 0.44 -0.75 4.13 4.07 1xvyA1 VAL 187 HB 0.13 0.05 -0.25 -0.04 2.12 2.01 1xvyA1 VAL 187 HG13 0.01 -0.05 -0.27 -0.04 0.97 0.61 1xvyA1 VAL 187 HG23 0.11 0.04 -0.22 -0.04 0.95 0.83 1xvyA1 ASP 188 H 0.12 0.27 0.10 -0.55 8.40 8.35 1xvyA1 ASP 188 HA 0.08 0.02 0.26 -0.75 4.63 4.24 1xvyA1 ASP 188 HB2 0.24 0.25 0.21 -0.04 2.71 3.37 1xvyA1 ASP 188 HB3 0.18 -0.09 -0.03 -0.04 2.70 2.72 1xvyA1 SER 189 H 0.15 0.24 -0.00 -0.55 8.46 8.30 1xvyA1 SER 189 HA -0.08 0.15 0.88 -0.75 4.49 4.68 1xvyA1 SER 189 HB2 -0.99 0.01 0.12 -0.04 3.95 3.05 1xvyA1 SER 189 HB3 0.10 0.01 -0.26 -0.04 3.93 3.73 1xvyA1 GLY 190 H -0.39 0.71 0.42 -0.55 8.43 8.62 1xvyA1 GLY 190 HA2 0.25 0.05 0.84 -0.51 4.01 4.63 1xvyA1 GLY 190 HA3 0.03 -0.04 0.30 -0.51 4.01 3.79 1xvyA1 VAL 191 H 0.32 0.55 0.36 -0.55 8.24 8.92 1xvyA1 VAL 191 HA 0.24 0.32 1.13 -0.75 4.13 5.06 1xvyA1 VAL 191 HB 0.52 -0.06 0.26 -0.04 2.12 2.80 1xvyA1 VAL 191 HG13 0.31 -0.02 -0.00 -0.04 0.97 1.22 1xvyA1 VAL 191 HG23 0.29 0.02 -0.03 -0.04 0.95 1.19 1xvyA1 ILE 192 H 0.09 0.55 0.27 -0.55 8.25 8.62 1xvyA1 ILE 192 HA -0.04 0.03 0.77 -0.75 4.18 4.18 1xvyA1 ILE 192 HB -0.19 -0.23 0.23 -0.04 1.89 1.66 1xvyA1 ILE 192 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.32 1xvyA1 ILE 192 HG13 0.03 0.12 -0.19 -0.04 1.21 1.14 1xvyA1 ILE 192 HG23 -0.12 -0.01 -0.21 -0.04 0.93 0.55 1xvyA1 ILE 192 HD13 -0.10 -0.01 -0.04 -0.04 0.88 0.69 1xvyA1 TYR 193 H 0.16 0.02 0.18 -0.55 8.29 8.10 1xvyA1 TYR 193 HA 0.14 0.43 1.03 -0.75 4.56 5.41 1xvyA1 TYR 193 HB2 -0.23 -0.11 0.09 -0.04 3.06 2.77 1xvyA1 TYR 193 HB3 -0.07 -0.05 0.09 -0.04 2.98 2.91 1xvyA1 TYR 193 HD2 0.28 0.09 -0.25 -0.04 7.15 7.22 1xvyA1 TYR 193 HE2 0.19 -0.05 -0.05 -0.04 6.85 6.91 1xvyA1 HIS 194 H 0.45 0.39 0.26 -0.55 8.41 8.96 1xvyA1 HIS 194 HA 0.15 0.10 0.09 -0.75 4.63 4.22 1xvyA1 HIS 194 HB2 0.44 0.05 0.06 -0.04 3.26 3.77 1xvyA1 HIS 194 HB3 0.37 0.15 0.12 -0.04 3.20 3.80 1xvyA1 HIS 194 HD2 -0.00 0.01 -0.17 -0.04 6.97 6.77 1xvyA1 HIS 194 HE1 0.22 0.01 0.34 -0.04 7.75 8.29 1xvyA1 TYR 195 H -0.95 -0.02 -0.18 -0.55 8.29 6.59 1xvyA1 TYR 195 HA -0.12 0.17 0.34 -0.75 4.56 4.19 1xvyA1 TYR 195 HB2 -0.17 0.20 0.07 -0.04 3.06 3.12 1xvyA1 TYR 195 HB3 -0.51 0.21 0.02 -0.04 2.98 2.66 1xvyA1 TYR 195 HD2 -0.43 0.04 -0.07 -0.04 7.15 6.65 1xvyA1 TYR 195 HE2 -0.44 -0.03 -0.01 -0.04 6.85 6.33 1xvyA1 TYR 196 H -0.34 0.19 -0.29 -0.55 8.29 7.30 1xvyA1 TYR 196 HA 0.04 -0.03 0.28 -0.75 4.56 4.10 1xvyA1 TYR 196 HB2 -0.13 0.18 0.08 -0.04 3.06 3.15 1xvyA1 TYR 196 HB3 -0.06 0.02 -0.05 -0.04 2.98 2.84 1xvyA1 TYR 196 HD2 -0.15 0.22 0.04 -0.04 7.15 7.23 1xvyA1 TYR 196 HE2 0.06 -0.06 0.04 -0.04 6.85 6.85 1xvyA1 PRO 197 HA -0.09 0.02 0.41 -0.51 4.44 4.26 1xvyA1 PRO 197 HB2 -0.35 0.12 -0.06 -0.04 2.28 1.95 1xvyA1 PRO 197 HB3 -0.16 0.05 0.04 -0.04 2.02 1.91 1xvyA1 PRO 197 HG2 -0.27 0.13 0.02 -0.04 2.03 1.86 1xvyA1 PRO 197 HG3 -0.12 0.04 -0.03 -0.04 2.03 1.88 1xvyA1 PRO 197 HD2 0.05 0.28 -0.23 -0.04 3.68 3.74 1xvyA1 PRO 197 HD3 0.03 0.05 0.04 -0.04 3.65 3.73 1xvyA1 PHE 198 H -0.06 0.24 -0.30 -0.55 8.34 7.66 1xvyA1 PHE 198 HA -0.44 0.09 0.42 -0.75 4.62 3.94 1xvyA1 PHE 198 HB2 -0.45 0.09 0.10 -0.04 3.15 2.84 1xvyA1 PHE 198 HB3 -1.99 -0.01 -0.07 -0.04 3.06 0.95 1xvyA1 PHE 198 HD2 -0.18 0.07 0.00 -0.04 7.28 7.14 1xvyA1 PHE 198 HE2 0.12 0.04 -0.04 -0.04 7.38 7.46 1xvyA1 PHE 198 HZ 0.11 0.04 -0.01 -0.04 7.32 7.42 1xvyA1 VAL 199 H -0.01 0.69 -0.01 -0.55 8.24 8.35 1xvyA1 VAL 199 HA 0.18 0.16 0.43 -0.75 4.13 4.14 1xvyA1 VAL 199 HB 0.05 0.03 0.12 -0.04 2.12 2.28 1xvyA1 VAL 199 HG13 0.03 -0.03 -0.11 -0.04 0.97 0.82 1xvyA1 VAL 199 HG23 0.12 0.05 0.03 -0.04 0.95 1.11 1xvyA1 ASP 200 H -0.01 0.57 -0.15 -0.55 8.40 8.26 1xvyA1 ASP 200 HA 0.00 -0.03 0.42 -0.75 4.63 4.27 1xvyA1 ASP 200 HB2 0.01 0.03 0.03 -0.04 2.71 2.74 1xvyA1 ASP 200 HB3 -0.05 0.19 0.01 -0.04 2.70 2.81 1xvyA1 GLY 201 H -0.12 0.57 -0.25 -0.55 8.43 8.08 1xvyA1 GLY 201 HA2 -0.06 -0.05 0.33 -0.51 4.01 3.71 1xvyA1 GLY 201 HA3 -0.11 0.09 0.29 -0.51 4.01 3.76 1xvyA1 ALA 202 H -0.02 0.43 -0.27 -0.55 8.40 8.01 1xvyA1 ALA 202 HA 0.08 0.06 0.48 -0.75 4.34 4.21 1xvyA1 ALA 202 HB3 0.25 0.00 0.12 -0.04 1.41 1.74 1xvyA1 LYS 203 H 0.02 0.21 -0.62 -0.55 8.42 7.47 1xvyA1 LYS 203 HA 0.02 0.13 0.79 -0.75 4.32 4.51 1xvyA1 LYS 203 HB2 0.01 -0.00 0.27 -0.04 1.87 2.11 1xvyA1 LYS 203 HB3 0.01 -0.10 0.19 -0.04 1.79 1.86 1xvyA1 LYS 203 HG2 0.02 -0.02 0.01 -0.04 1.46 1.44 1xvyA1 LYS 203 HG3 0.04 0.11 -0.11 -0.04 1.46 1.45 1xvyA1 LYS 203 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 1xvyA1 LYS 203 HD3 0.02 -0.06 0.01 -0.04 1.68 1.61 1xvyA1 LYS 203 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xvyA1 LYS 203 HE3 0.02 0.08 -0.05 -0.04 2.99 3.00 1xvyA1 THR 204 H 0.00 -0.02 0.20 -0.55 8.28 7.91 1xvyA1 THR 204 HA -0.00 0.29 0.80 -0.75 4.39 4.73 1xvyA1 THR 204 HB -0.01 0.06 0.13 -0.04 4.32 4.46 1xvyA1 THR 204 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1xvyA1 GLY 205 H -0.02 0.32 0.06 -0.55 8.43 8.25 1xvyA1 GLY 205 HA2 -0.05 -0.00 0.01 -0.51 4.01 3.46 1xvyA1 GLY 205 HA3 -0.03 0.24 0.43 -0.51 4.01 4.13 1xvyA1 GLU 206 H -0.02 0.04 -0.37 -0.55 8.60 7.70 1xvyA1 GLU 206 HA -0.03 0.17 0.21 -0.75 4.29 3.88 1xvyA1 GLU 206 HB2 -0.02 -0.06 0.01 -0.04 2.09 1.98 1xvyA1 GLU 206 HB3 -0.02 0.04 0.08 -0.04 1.99 2.05 1xvyA1 GLU 206 HG2 -0.02 0.15 -0.08 -0.04 2.34 2.36 1xvyA1 GLU 206 HG3 -0.01 -0.00 -0.00 -0.04 2.34 2.28 1xvyA1 ASN 207 H -0.03 0.01 -0.33 -0.55 8.53 7.63 1xvyA1 ASN 207 HA -0.05 0.28 0.83 -0.75 4.76 5.06 1xvyA1 ASN 207 HB2 -0.03 -0.04 -0.03 -0.04 2.88 2.74 1xvyA1 ASN 207 HB3 -0.04 0.02 0.09 -0.04 2.79 2.82 1xvyA1 ASN 207 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 1xvyA1 ASN 207 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.64 1xvyA1 SER 208 H -0.06 0.30 -0.19 -0.55 8.46 7.96 1xvyA1 SER 208 HA -0.09 0.16 0.76 -0.75 4.49 4.57 1xvyA1 SER 208 HB2 -0.13 0.02 0.09 -0.04 3.95 3.89 1xvyA1 SER 208 HB3 -0.08 -0.06 -0.29 -0.04 3.93 3.46 1xvyA1 ASN 209 H -0.06 0.06 0.07 -0.55 8.53 8.05 1xvyA1 ASN 209 HA -0.07 0.12 0.41 -0.75 4.76 4.47 1xvyA1 ASN 209 HB2 -0.04 0.01 0.11 -0.04 2.88 2.91 1xvyA1 ASN 209 HB3 -0.05 0.10 0.09 -0.04 2.79 2.88 1xvyA1 ASN 209 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 1xvyA1 ASN 209 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.63 1xvyA1 ASN 210 H -0.08 -0.02 -0.34 -0.55 8.53 7.55 1xvyA1 ASN 210 HA -0.07 0.19 0.84 -0.75 4.76 4.97 1xvyA1 ASN 210 HB2 -0.06 0.08 0.05 -0.04 2.88 2.91 1xvyA1 ASN 210 HB3 -0.05 -0.04 0.17 -0.04 2.79 2.83 1xvyA1 ASN 210 HD21 -0.04 -0.09 -0.04 -0.04 7.03 6.83 1xvyA1 ASN 210 HD22 -0.04 0.45 0.03 -0.04 7.74 8.14 1xvyA1 ILE 211 H -0.12 0.20 -0.22 -0.55 8.25 7.56 1xvyA1 ILE 211 HA -0.20 0.33 1.07 -0.75 4.18 4.63 1xvyA1 ILE 211 HB -0.18 0.04 0.08 -0.04 1.89 1.79 1xvyA1 ILE 211 HG12 -0.13 -0.08 0.00 -0.04 1.49 1.24 1xvyA1 ILE 211 HG13 -0.14 0.19 0.08 -0.04 1.21 1.30 1xvyA1 ILE 211 HG23 -0.11 -0.02 -0.27 -0.04 0.93 0.48 1xvyA1 ILE 211 HD13 -0.17 -0.03 -0.33 -0.04 0.88 0.31 1xvyA1 LYS 212 H -0.50 0.73 0.44 -0.55 8.42 8.54 1xvyA1 LYS 212 HA -0.20 0.13 0.61 -0.75 4.32 4.12 1xvyA1 LYS 212 HB2 -1.03 0.00 0.04 -0.04 1.87 0.84 1xvyA1 LYS 212 HB3 -0.17 0.01 0.11 -0.04 1.79 1.70 1xvyA1 LYS 212 HG2 -0.25 0.02 -0.31 -0.04 1.46 0.87 1xvyA1 LYS 212 HG3 -0.15 -0.04 -0.02 -0.04 1.46 1.21 1xvyA1 LYS 212 HD2 -0.05 -0.05 0.08 -0.04 1.69 1.63 1xvyA1 LYS 212 HD3 -0.12 0.16 0.20 -0.04 1.68 1.87 1xvyA1 LYS 212 HE2 -0.08 0.07 -0.06 -0.04 2.99 2.88 1xvyA1 LYS 212 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 1xvyA1 LEU 213 H -0.04 0.20 0.17 -0.55 8.37 8.15 1xvyA1 LEU 213 HA -0.01 0.22 1.03 -0.75 4.35 4.84 1xvyA1 LEU 213 HB2 0.04 0.01 0.08 -0.04 1.64 1.72 1xvyA1 LEU 213 HB3 -0.28 -0.01 -0.08 -0.04 1.64 1.23 1xvyA1 LEU 213 HG -0.11 -0.00 -0.14 -0.04 1.64 1.34 1xvyA1 LEU 213 HD13 0.10 -0.00 -0.01 -0.04 0.93 0.98 1xvyA1 LEU 213 HD23 -0.07 0.00 -0.12 -0.04 0.89 0.67 1xvyA1 TYR 214 H 0.16 0.70 0.31 -0.55 8.29 8.90 1xvyA1 TYR 214 HA 0.10 0.14 0.86 -0.75 4.56 4.90 1xvyA1 TYR 214 HB2 0.19 0.03 -0.07 -0.04 3.06 3.17 1xvyA1 TYR 214 HB3 0.18 0.07 0.12 -0.04 2.98 3.31 1xvyA1 TYR 214 HD2 -0.29 -0.07 -0.06 -0.04 7.15 6.69 1xvyA1 TYR 214 HE2 -0.54 0.01 -0.12 -0.04 6.85 6.15 1xvyA1 TYR 215 H -0.02 0.23 0.10 -0.55 8.29 8.04 1xvyA1 TYR 215 HA -0.19 0.10 0.90 -0.75 4.56 4.60 1xvyA1 TYR 215 HB2 -0.12 0.05 0.11 -0.04 3.06 3.06 1xvyA1 TYR 215 HB3 -0.08 0.01 0.06 -0.04 2.98 2.93 1xvyA1 TYR 215 HD2 0.05 0.07 0.00 -0.04 7.15 7.22 1xvyA1 TYR 215 HE2 0.15 -0.01 -0.05 -0.04 6.85 6.91 1xvyA1 PHE 216 H -0.03 0.17 0.01 -0.55 8.34 7.95 1xvyA1 PHE 216 HA -0.36 0.15 0.29 -0.75 4.62 3.95 1xvyA1 PHE 216 HB2 -0.06 -0.03 -0.33 -0.04 3.15 2.69 1xvyA1 PHE 216 HB3 -0.05 0.04 -0.13 -0.04 3.06 2.87 1xvyA1 PHE 216 HD2 -0.03 0.25 -0.27 -0.04 7.28 7.19 1xvyA1 PHE 216 HE2 -0.11 0.02 -0.36 -0.04 7.38 6.89 1xvyA1 PHE 216 HZ -0.56 0.05 -0.17 -0.04 7.32 6.60 1xvyA1 LYS 217 H 0.08 -0.02 -0.14 -0.55 8.42 7.78 1xvyA1 LYS 217 HA -0.05 0.42 0.33 -0.75 4.32 4.27 1xvyA1 LYS 217 HB2 -0.39 0.19 -0.01 -0.04 1.87 1.62 1xvyA1 LYS 217 HB3 -0.37 -0.16 0.13 -0.04 1.79 1.35 1xvyA1 LYS 217 HG2 -0.09 0.04 -0.01 -0.04 1.46 1.35 1xvyA1 LYS 217 HG3 -0.08 0.04 -0.49 -0.04 1.46 0.90 1xvyA1 LYS 217 HD2 -0.17 -0.04 -0.01 -0.04 1.69 1.43 1xvyA1 LYS 217 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.53 1xvyA1 LYS 217 HE2 -0.06 0.08 -0.09 -0.04 2.99 2.88 1xvyA1 LYS 217 HE3 0.01 -0.07 -0.01 -0.04 2.99 2.88 1xvyA1 HIS 218 H -0.33 0.13 0.16 -0.55 8.41 7.82 1xvyA1 HIS 218 HA 0.01 -0.00 0.34 -0.75 4.63 4.23 1xvyA1 HIS 218 HB2 0.04 0.16 -0.18 -0.04 3.26 3.25 1xvyA1 HIS 218 HB3 0.02 -0.05 0.17 -0.04 3.20 3.30 1xvyA1 HIS 218 HD2 0.07 0.28 0.01 -0.04 6.97 7.28 1xvyA1 HIS 218 HE1 0.03 -0.03 0.02 -0.04 7.75 7.72 1xvyA1 GLN 219 H 0.02 0.50 -0.27 -0.55 8.47 8.17 1xvyA1 GLN 219 HA 0.02 0.03 0.09 -0.75 4.36 3.75 1xvyA1 GLN 219 HB2 0.03 0.11 -0.20 -0.04 2.15 2.04 1xvyA1 GLN 219 HB3 0.01 -0.12 0.12 -0.04 2.02 1.98 1xvyA1 GLN 219 HG2 0.00 0.19 -0.47 -0.04 2.40 2.08 1xvyA1 GLN 219 HG3 0.01 -0.06 -0.22 -0.04 2.39 2.09 1xvyA1 GLN 219 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.84 1xvyA1 GLN 219 HE22 -0.00 -0.00 -0.08 -0.04 7.69 7.56 1xvyA1 ASP 220 H 0.05 0.50 -0.43 -0.55 8.40 7.98 1xvyA1 ASP 220 HA -0.06 0.13 0.54 -0.75 4.63 4.49 1xvyA1 ASP 220 HB2 0.04 0.30 0.05 -0.04 2.71 3.06 1xvyA1 ASP 220 HB3 -0.02 -0.11 -0.02 -0.04 2.70 2.51 1xvyA1 PRO 221 HA -0.12 0.14 0.46 -0.51 4.44 4.41 1xvyA1 PRO 221 HB2 -0.41 -0.05 0.00 -0.04 2.28 1.78 1xvyA1 PRO 221 HB3 -0.31 0.03 0.04 -0.04 2.02 1.73 1xvyA1 PRO 221 HG2 -0.28 0.02 0.06 -0.04 2.03 1.80 1xvyA1 PRO 221 HG3 -0.19 0.14 0.06 -0.04 2.03 2.00 1xvyA1 PRO 221 HD2 -0.23 -0.06 0.24 -0.04 3.68 3.59 1xvyA1 PRO 221 HD3 -0.13 0.29 0.22 -0.04 3.65 3.99 1xvyA1 GLY 222 H -0.40 0.04 -0.25 -0.55 8.43 7.27 1xvyA1 GLY 222 HA2 -0.21 0.09 0.40 -0.51 4.01 3.79 1xvyA1 GLY 222 HA3 -0.82 0.00 0.24 -0.51 4.01 2.91 1xvyA1 ALA 223 H 0.01 0.51 -0.56 -0.55 8.40 7.81 1xvyA1 ALA 223 HA 0.18 0.10 0.69 -0.75 4.34 4.55 1xvyA1 ALA 223 HB3 0.07 0.06 0.00 -0.04 1.41 1.51 1xvyA1 PHE 224 H 0.20 0.28 -0.36 -0.55 8.34 7.90 1xvyA1 PHE 224 HA 0.03 0.04 0.35 -0.75 4.62 4.28 1xvyA1 PHE 224 HB2 -0.03 0.15 0.17 -0.04 3.15 3.40 1xvyA1 PHE 224 HB3 0.05 -0.07 0.13 -0.04 3.06 3.12 1xvyA1 PHE 224 HD2 0.08 0.01 -0.05 -0.04 7.28 7.28 1xvyA1 PHE 224 HE2 0.10 -0.07 -0.20 -0.04 7.38 7.18 1xvyA1 PHE 224 HZ 0.09 -0.15 -0.04 -0.04 7.32 7.18 1xvyA1 VAL 225 H -0.11 0.21 0.20 -0.55 8.24 8.00 1xvyA1 VAL 225 HA -0.24 0.17 1.04 -0.75 4.13 4.35 1xvyA1 VAL 225 HB -0.06 0.01 0.19 -0.04 2.12 2.22 1xvyA1 VAL 225 HG13 -0.15 -0.02 -0.17 -0.04 0.97 0.58 1xvyA1 VAL 225 HG23 -0.09 0.04 -0.01 -0.04 0.95 0.85 1xvyA1 SER 226 H -0.49 0.42 0.24 -0.55 8.46 8.09 1xvyA1 SER 226 HA -0.59 0.03 0.58 -0.75 4.49 3.76 1xvyA1 SER 226 HB2 -0.15 0.03 0.01 -0.04 3.95 3.80 1xvyA1 SER 226 HB3 -0.50 -0.01 0.14 -0.04 3.93 3.51 1xvyA1 ILE 227 H 0.05 0.08 0.22 -0.55 8.25 8.05 1xvyA1 ILE 227 HA -0.02 0.21 0.95 -0.75 4.18 4.56 1xvyA1 ILE 227 HB 0.28 -0.15 0.10 -0.04 1.89 2.08 1xvyA1 ILE 227 HG12 0.16 0.05 -0.02 -0.04 1.49 1.63 1xvyA1 ILE 227 HG13 0.06 0.03 -0.06 -0.04 1.21 1.19 1xvyA1 ILE 227 HG23 0.20 0.07 -0.07 -0.04 0.93 1.09 1xvyA1 ILE 227 HD13 0.20 0.00 0.04 -0.04 0.88 1.08 1xvyA1 SER 228 H 0.01 0.60 0.33 -0.55 8.46 8.85 1xvyA1 SER 228 HA -0.02 -0.07 0.08 -0.75 4.49 3.73 1xvyA1 SER 228 HB2 0.06 -0.13 0.10 -0.04 3.95 3.95 1xvyA1 SER 228 HB3 0.03 0.21 0.12 -0.04 3.93 4.24 1xvyA1 GLY 229 H -0.11 0.04 0.05 -0.55 8.43 7.86 1xvyA1 GLY 229 HA2 0.24 0.43 0.87 -0.51 4.01 5.04 1xvyA1 GLY 229 HA3 -0.22 -0.06 0.17 -0.51 4.01 3.39 1xvyA1 GLY 230 H 0.18 0.61 0.33 -0.55 8.43 9.01 1xvyA1 GLY 230 HA2 -0.00 0.27 0.86 -0.51 4.01 4.63 1xvyA1 GLY 230 HA3 0.03 0.04 0.35 -0.51 4.01 3.91 1xvyA1 GLY 231 H 0.04 0.51 0.34 -0.55 8.43 8.77 1xvyA1 GLY 231 HA2 -0.17 0.16 0.70 -0.51 4.01 4.19 1xvyA1 GLY 231 HA3 -0.77 0.05 0.34 -0.51 4.01 3.12 1xvyA1 VAL 232 H 0.03 0.34 0.15 -0.55 8.24 8.21 1xvyA1 VAL 232 HA 0.14 0.24 1.01 -0.75 4.13 4.76 1xvyA1 VAL 232 HB 0.09 0.05 0.05 -0.04 2.12 2.27 1xvyA1 VAL 232 HG13 0.09 0.04 -0.10 -0.04 0.97 0.96 1xvyA1 VAL 232 HG23 0.07 -0.03 -0.25 -0.04 0.95 0.70 1xvyA1 LEU 233 H 0.13 0.48 0.07 -0.55 8.37 8.51 1xvyA1 LEU 233 HA 0.16 0.18 0.59 -0.75 4.35 4.53 1xvyA1 LEU 233 HB2 -0.00 0.13 0.06 -0.04 1.64 1.79 1xvyA1 LEU 233 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 1xvyA1 LEU 233 HG -0.16 0.04 -0.16 -0.04 1.64 1.32 1xvyA1 LEU 233 HD13 -0.15 0.00 -0.14 -0.04 0.93 0.60 1xvyA1 LEU 233 HD23 0.08 -0.07 -0.51 -0.04 0.89 0.35 1xvyA1 ALA 234 H 0.07 0.78 0.32 -0.55 8.40 9.02 1xvyA1 ALA 234 HA 0.05 0.01 0.44 -0.75 4.34 4.10 1xvyA1 ALA 234 HB3 0.03 0.02 -0.12 -0.04 1.41 1.30 1xvyA1 SER 235 H -0.01 0.07 -0.28 -0.55 8.46 7.69 1xvyA1 SER 235 HA -0.02 0.09 0.40 -0.75 4.49 4.20 1xvyA1 SER 235 HB2 -0.04 0.20 0.15 -0.04 3.95 4.21 1xvyA1 SER 235 HB3 -0.04 -0.11 0.09 -0.04 3.93 3.83 1xvyA1 SER 236 H 0.00 0.40 -0.54 -0.55 8.46 7.79 1xvyA1 SER 236 HA -0.03 0.05 0.28 -0.75 4.49 4.04 1xvyA1 SER 236 HB2 0.03 0.09 0.23 -0.04 3.95 4.25 1xvyA1 SER 236 HB3 0.03 0.07 0.09 -0.04 3.93 4.07 1xvyA1 LYS 237 H -0.12 0.19 0.19 -0.55 8.42 8.13 1xvyA1 LYS 237 HA -0.15 0.15 0.63 -0.75 4.32 4.20 1xvyA1 LYS 237 HB2 -0.46 -0.01 0.10 -0.04 1.87 1.47 1xvyA1 LYS 237 HB3 -0.54 -0.02 0.10 -0.04 1.79 1.29 1xvyA1 LYS 237 HG2 -0.12 0.00 0.09 -0.04 1.46 1.39 1xvyA1 LYS 237 HG3 -0.11 0.12 0.09 -0.04 1.46 1.52 1xvyA1 LYS 237 HD2 -0.16 -0.02 0.04 -0.04 1.69 1.51 1xvyA1 LYS 237 HD3 -0.07 -0.02 0.04 -0.04 1.68 1.58 1xvyA1 LYS 237 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 1xvyA1 LYS 237 HE3 -0.04 0.04 0.02 -0.04 2.99 2.98 1xvyA1 HIS 238 H -0.03 0.06 -0.32 -0.55 8.41 7.58 1xvyA1 HIS 238 HA 0.02 0.24 0.87 -0.75 4.63 5.00 1xvyA1 HIS 238 HB2 0.02 -0.05 0.10 -0.04 3.26 3.29 1xvyA1 HIS 238 HB3 0.03 -0.07 0.11 -0.04 3.20 3.23 1xvyA1 HIS 238 HD2 0.00 -0.09 0.04 -0.04 6.97 6.87 1xvyA1 HIS 238 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 1xvyA1 GLN 239 H 0.04 0.35 -0.19 -0.55 8.47 8.12 1xvyA1 GLN 239 HA 0.07 0.08 0.26 -0.75 4.36 4.01 1xvyA1 GLN 239 HB2 0.04 -0.03 0.04 -0.04 2.15 2.16 1xvyA1 GLN 239 HB3 0.05 0.02 0.02 -0.04 2.02 2.07 1xvyA1 GLN 239 HG2 0.01 0.06 0.01 -0.04 2.40 2.44 1xvyA1 GLN 239 HG3 0.02 0.01 0.04 -0.04 2.39 2.41 1xvyA1 GLN 239 HE21 0.02 0.27 0.11 -0.04 6.97 7.34 1xvyA1 GLN 239 HE22 0.00 0.18 0.05 -0.04 7.69 7.88 1xvyA1 GLN 240 H 0.07 0.17 -0.13 -0.55 8.47 8.03 1xvyA1 GLN 240 HA 0.07 0.07 0.39 -0.75 4.36 4.13 1xvyA1 GLN 240 HB2 0.05 0.04 0.08 -0.04 2.15 2.28 1xvyA1 GLN 240 HB3 0.07 0.01 0.04 -0.04 2.02 2.10 1xvyA1 GLN 240 HG2 0.07 0.01 -0.21 -0.04 2.40 2.22 1xvyA1 GLN 240 HG3 0.05 -0.01 0.02 -0.04 2.39 2.41 1xvyA1 GLN 240 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1xvyA1 GLN 240 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 1xvyA1 GLN 241 H 0.12 0.17 -0.30 -0.55 8.47 7.92 1xvyA1 GLN 241 HA 0.17 0.08 0.39 -0.75 4.36 4.25 1xvyA1 GLN 241 HB2 0.12 0.11 0.04 -0.04 2.15 2.37 1xvyA1 GLN 241 HB3 0.15 -0.00 -0.04 -0.04 2.02 2.08 1xvyA1 GLN 241 HG2 0.02 0.08 -0.02 -0.04 2.40 2.44 1xvyA1 GLN 241 HG3 0.07 0.02 -0.04 -0.04 2.39 2.40 1xvyA1 GLN 241 HE21 0.07 0.00 -0.02 -0.04 6.97 6.98 1xvyA1 GLN 241 HE22 0.04 0.06 -0.04 -0.04 7.69 7.71 1xvyA1 ALA 242 H 0.12 0.54 -0.13 -0.55 8.40 8.38 1xvyA1 ALA 242 HA 0.08 -0.00 0.37 -0.75 4.34 4.03 1xvyA1 ALA 242 HB3 0.08 0.02 0.05 -0.04 1.41 1.51 1xvyA1 GLN 243 H 0.09 0.83 -0.00 -0.55 8.47 8.84 1xvyA1 GLN 243 HA 0.06 -0.02 0.37 -0.75 4.36 4.01 1xvyA1 GLN 243 HB2 0.07 0.12 0.13 -0.04 2.15 2.42 1xvyA1 GLN 243 HB3 0.05 -0.11 0.05 -0.04 2.02 1.96 1xvyA1 GLN 243 HG2 0.06 0.07 0.07 -0.04 2.40 2.55 1xvyA1 GLN 243 HG3 0.05 -0.03 -0.04 -0.04 2.39 2.33 1xvyA1 GLN 243 HE21 0.04 0.39 0.04 -0.04 6.97 7.41 1xvyA1 GLN 243 HE22 0.05 -0.00 -0.04 -0.04 7.69 7.65 1xvyA1 ALA 244 H 0.14 0.46 -0.36 -0.55 8.40 8.09 1xvyA1 ALA 244 HA 0.15 -0.02 0.32 -0.75 4.34 4.03 1xvyA1 ALA 244 HB3 0.26 0.05 0.08 -0.04 1.41 1.76 1xvyA1 PHE 245 H 0.18 0.49 -0.27 -0.55 8.34 8.19 1xvyA1 PHE 245 HA -0.75 0.02 0.36 -0.75 4.62 3.49 1xvyA1 PHE 245 HB2 -0.67 0.07 0.05 -0.04 3.15 2.56 1xvyA1 PHE 245 HB3 -0.25 0.10 0.11 -0.04 3.06 2.98 1xvyA1 PHE 245 HD2 -1.32 0.04 -0.16 -0.04 7.28 5.80 1xvyA1 PHE 245 HE2 -0.19 -0.02 -0.18 -0.04 7.38 6.96 1xvyA1 PHE 245 HZ 0.09 -0.04 -0.13 -0.04 7.32 7.20 1xvyA1 ILE 246 H 0.06 0.53 -0.11 -0.55 8.25 8.19 1xvyA1 ILE 246 HA -0.23 -0.02 0.35 -0.75 4.18 3.52 1xvyA1 ILE 246 HB -0.00 0.08 0.02 -0.04 1.89 1.96 1xvyA1 ILE 246 HG12 0.11 0.19 -0.04 -0.04 1.49 1.70 1xvyA1 ILE 246 HG13 0.04 -0.04 -0.25 -0.04 1.21 0.92 1xvyA1 ILE 246 HG23 -0.06 -0.00 -0.23 -0.04 0.93 0.60 1xvyA1 ILE 246 HD13 0.09 -0.02 -0.15 -0.04 0.88 0.76 1xvyA1 LYS 247 H -0.01 0.65 -0.16 -0.55 8.42 8.35 1xvyA1 LYS 247 HA -0.07 0.04 0.45 -0.75 4.32 3.99 1xvyA1 LYS 247 HB2 0.01 -0.02 0.06 -0.04 1.87 1.87 1xvyA1 LYS 247 HB3 0.06 0.10 0.07 -0.04 1.79 1.97 1xvyA1 LYS 247 HG2 -0.03 -0.02 -0.12 -0.04 1.46 1.25 1xvyA1 LYS 247 HG3 -0.04 0.01 0.01 -0.04 1.46 1.39 1xvyA1 LYS 247 HD2 0.01 -0.07 -0.09 -0.04 1.69 1.50 1xvyA1 LYS 247 HD3 0.03 0.02 -0.07 -0.04 1.68 1.62 1xvyA1 LYS 247 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 1xvyA1 LYS 247 HE3 -0.03 0.07 -0.23 -0.04 2.99 2.77 1xvyA1 TRP 248 H 0.06 0.55 -0.27 -0.55 7.97 7.77 1xvyA1 TRP 248 HA -0.11 -0.04 0.33 -0.75 4.62 4.05 1xvyA1 TRP 248 HB2 0.11 0.15 0.12 -0.04 3.23 3.57 1xvyA1 TRP 248 HB3 -0.32 0.07 0.15 -0.04 3.23 3.09 1xvyA1 TRP 248 HD1 0.08 0.03 -0.02 -0.04 7.22 7.27 1xvyA1 TRP 248 HE1 0.03 0.06 -0.09 -0.04 10.20 10.16 1xvyA1 TRP 248 HE3 -0.49 0.06 -0.43 -0.04 7.59 6.68 1xvyA1 TRP 248 HZ2 0.07 0.06 -0.16 -0.04 7.44 7.37 1xvyA1 TRP 248 HZ3 0.11 -0.04 -0.07 -0.04 7.13 7.08 1xvyA1 TRP 248 HH2 0.15 0.06 -0.09 -0.04 7.19 7.27 1xvyA1 ILE 249 H -0.41 0.59 -0.03 -0.55 8.25 7.85 1xvyA1 ILE 249 HA -0.65 -0.03 0.40 -0.75 4.18 3.14 1xvyA1 ILE 249 HB -2.36 -0.04 0.03 -0.04 1.89 -0.52 1xvyA1 ILE 249 HG12 -0.62 0.15 0.09 -0.04 1.49 1.07 1xvyA1 ILE 249 HG13 -0.62 0.08 -0.26 -0.04 1.21 0.36 1xvyA1 ILE 249 HG23 -1.23 0.01 -0.03 -0.04 0.93 -0.36 1xvyA1 ILE 249 HD13 -0.49 -0.05 -0.12 -0.04 0.88 0.18 1xvyA1 THR 250 H -0.31 0.39 -0.36 -0.55 8.28 7.45 1xvyA1 THR 250 HA -0.21 0.11 0.78 -0.75 4.39 4.31 1xvyA1 THR 250 HB -0.11 -0.03 0.03 -0.04 4.32 4.16 1xvyA1 THR 250 HG23 -0.15 -0.02 -0.06 -0.04 1.22 0.94 1xvyA1 GLY 251 H -0.30 0.19 -0.32 -0.55 8.43 7.45 1xvyA1 GLY 251 HA2 -0.17 0.16 0.65 -0.51 4.01 4.13 1xvyA1 GLY 251 HA3 -0.27 0.02 0.41 -0.51 4.01 3.66 1xvyA1 LYS 252 H -0.22 0.17 0.16 -0.55 8.42 7.98 1xvyA1 LYS 252 HA -0.15 0.10 0.32 -0.75 4.32 3.84 1xvyA1 LYS 252 HB2 -0.12 0.06 0.13 -0.04 1.87 1.90 1xvyA1 LYS 252 HB3 -0.18 -0.02 0.12 -0.04 1.79 1.68 1xvyA1 LYS 252 HG2 -0.13 -0.02 -0.20 -0.04 1.46 1.08 1xvyA1 LYS 252 HG3 -0.09 0.01 0.04 -0.04 1.46 1.38 1xvyA1 LYS 252 HD2 -0.07 0.03 0.01 -0.04 1.69 1.61 1xvyA1 LYS 252 HD3 -0.08 -0.00 -0.02 -0.04 1.68 1.54 1xvyA1 LYS 252 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.89 1xvyA1 LYS 252 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.91 1xvyA1 GLN 253 H -0.56 0.11 -0.16 -0.55 8.47 7.32 1xvyA1 GLN 253 HA -0.33 0.06 0.30 -0.75 4.36 3.64 1xvyA1 GLN 253 HB2 -2.33 0.08 0.04 -0.04 2.15 -0.11 1xvyA1 GLN 253 HB3 -0.82 0.02 0.00 -0.04 2.02 1.18 1xvyA1 GLN 253 HG2 -0.53 -0.08 0.07 -0.04 2.40 1.82 1xvyA1 GLN 253 HG3 -0.42 0.06 0.01 -0.04 2.39 2.00 1xvyA1 GLN 253 HE21 -0.09 0.04 -0.04 -0.04 6.97 6.83 1xvyA1 GLN 253 HE22 -0.18 -0.06 -0.02 -0.04 7.69 7.39 1xvyA1 GLY 254 H -0.82 0.29 -0.18 -0.55 8.43 7.18 1xvyA1 GLY 254 HA2 -0.01 -0.04 0.45 -0.51 4.01 3.90 1xvyA1 GLY 254 HA3 -0.50 0.14 0.40 -0.51 4.01 3.54 1xvyA1 GLN 255 H -0.19 0.58 -0.19 -0.55 8.47 8.12 1xvyA1 GLN 255 HA 0.08 0.03 0.40 -0.75 4.36 4.12 1xvyA1 GLN 255 HB2 -0.09 0.07 0.02 -0.04 2.15 2.11 1xvyA1 GLN 255 HB3 -0.03 -0.14 0.04 -0.04 2.02 1.85 1xvyA1 GLN 255 HG2 -0.14 0.17 -0.15 -0.04 2.40 2.24 1xvyA1 GLN 255 HG3 -0.08 0.06 -0.04 -0.04 2.39 2.29 1xvyA1 GLN 255 HE21 0.07 0.38 0.13 -0.04 6.97 7.50 1xvyA1 GLN 255 HE22 -0.09 0.50 0.17 -0.04 7.69 8.22 1xvyA1 GLU 256 H -0.08 0.61 -0.13 -0.55 8.60 8.46 1xvyA1 GLU 256 HA -0.03 0.05 0.42 -0.75 4.29 3.97 1xvyA1 GLU 256 HB2 -0.03 -0.05 0.08 -0.04 2.09 2.05 1xvyA1 GLU 256 HB3 -0.06 0.05 0.14 -0.04 1.99 2.07 1xvyA1 GLU 256 HG2 -0.07 0.18 0.11 -0.04 2.34 2.53 1xvyA1 GLU 256 HG3 -0.01 -0.06 -0.12 -0.04 2.34 2.11 1xvyA1 ILE 257 H 0.07 0.36 -0.38 -0.55 8.25 7.76 1xvyA1 ILE 257 HA 0.01 0.00 0.42 -0.75 4.18 3.86 1xvyA1 ILE 257 HB 0.30 0.30 0.14 -0.04 1.89 2.60 1xvyA1 ILE 257 HG12 0.12 -0.08 0.02 -0.04 1.49 1.51 1xvyA1 ILE 257 HG13 0.14 0.07 0.06 -0.04 1.21 1.44 1xvyA1 ILE 257 HG23 -0.09 -0.05 -0.10 -0.04 0.93 0.65 1xvyA1 ILE 257 HD13 0.51 -0.02 -0.10 -0.04 0.88 1.23 1xvyA1 LEU 258 H 0.09 0.40 -0.21 -0.55 8.37 8.09 1xvyA1 LEU 258 HA -0.12 -0.13 0.48 -0.75 4.35 3.83 1xvyA1 LEU 258 HB2 0.03 0.25 0.15 -0.04 1.64 2.02 1xvyA1 LEU 258 HB3 -0.03 0.06 -0.07 -0.04 1.64 1.56 1xvyA1 LEU 258 HG 0.25 0.11 0.07 -0.04 1.64 2.03 1xvyA1 LEU 258 HD13 0.18 0.06 0.06 -0.04 0.93 1.18 1xvyA1 LEU 258 HD23 -0.08 -0.06 -0.05 -0.04 0.89 0.66 1xvyA1 ARG 259 H -0.04 0.36 -0.25 -0.55 8.46 7.97 1xvyA1 ARG 259 HA -0.10 -0.14 0.46 -0.75 4.34 3.80 1xvyA1 ARG 259 HB2 -0.04 0.19 0.08 -0.04 1.90 2.09 1xvyA1 ARG 259 HB3 -0.05 0.17 0.15 -0.04 1.80 2.03 1xvyA1 ARG 259 HG2 -0.06 -0.02 -0.29 -0.04 1.67 1.26 1xvyA1 ARG 259 HG3 -0.05 0.02 -0.42 -0.04 1.67 1.17 1xvyA1 ARG 259 HD2 -0.03 -0.04 -0.08 -0.04 3.22 3.03 1xvyA1 ARG 259 HD3 -0.03 -0.01 -0.11 -0.04 3.22 3.03 1xvyA1 THR 260 H -0.09 0.29 -0.17 -0.55 8.28 7.76 1xvyA1 THR 260 HA -0.10 0.13 0.45 -0.75 4.39 4.11 1xvyA1 THR 260 HB -0.05 -0.05 0.05 -0.04 4.32 4.23 1xvyA1 THR 260 HG23 -0.04 0.02 -0.03 -0.04 1.22 1.12 1xvyA1 ASN 261 H -0.17 0.37 -0.01 -0.55 8.53 8.18 1xvyA1 ASN 261 HA -0.14 0.16 0.51 -0.75 4.76 4.53 1xvyA1 ASN 261 HB2 -0.16 -0.17 0.18 -0.04 2.88 2.69 1xvyA1 ASN 261 HB3 -0.13 0.11 0.14 -0.04 2.79 2.86 1xvyA1 ASN 261 HD21 -0.28 -0.07 -0.04 -0.04 7.03 6.60 1xvyA1 ASN 261 HD22 -0.24 0.02 -0.04 -0.04 7.74 7.43 1xvyA1 ASN 262 H -0.17 0.09 0.11 -0.55 8.53 8.00 1xvyA1 ASN 262 HA -0.48 0.33 0.88 -0.75 4.76 4.73 1xvyA1 ASN 262 HB2 -0.04 -0.07 0.10 -0.04 2.88 2.83 1xvyA1 ASN 262 HB3 0.09 0.02 0.19 -0.04 2.79 3.05 1xvyA1 ASN 262 HD21 0.03 0.08 0.02 -0.04 7.03 7.11 1xvyA1 ASN 262 HD22 0.02 -0.07 0.01 -0.04 7.74 7.67 1xvyA1 ALA 263 H -0.32 0.12 -0.23 -0.55 8.40 7.42 1xvyA1 ALA 263 HA -0.13 0.13 0.65 -0.75 4.34 4.23 1xvyA1 ALA 263 HB3 -0.26 -0.01 0.03 -0.04 1.41 1.13 1xvyA1 PHE 264 H -0.52 0.18 -0.09 -0.55 8.34 7.36 1xvyA1 PHE 264 HA -0.18 0.15 0.25 -0.75 4.62 4.09 1xvyA1 PHE 264 HB2 -0.03 0.07 -0.12 -0.04 3.15 3.03 1xvyA1 PHE 264 HB3 -0.25 -0.02 0.12 -0.04 3.06 2.87 1xvyA1 PHE 264 HD2 -0.15 -0.01 -0.39 -0.04 7.28 6.69 1xvyA1 PHE 264 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 1xvyA1 PHE 264 HZ 0.04 0.05 -0.04 -0.04 7.32 7.32 1xvyA1 GLU 265 H -0.17 -0.01 -0.26 -0.55 8.60 7.61 1xvyA1 GLU 265 HA 0.04 0.13 0.94 -0.75 4.29 4.64 1xvyA1 GLU 265 HB2 -0.13 -0.02 0.02 -0.04 2.09 1.92 1xvyA1 GLU 265 HB3 -0.07 0.07 0.09 -0.04 1.99 2.05 1xvyA1 GLU 265 HG2 -0.53 0.00 -0.08 -0.04 2.34 1.70 1xvyA1 GLU 265 HG3 -0.35 0.02 -0.19 -0.04 2.34 1.78 1xvyA1 TYR 266 H 0.16 0.64 0.37 -0.55 8.29 8.91 1xvyA1 TYR 266 HA -0.06 0.05 0.38 -0.75 4.56 4.17 1xvyA1 TYR 266 HB2 -0.14 -0.08 0.10 -0.04 3.06 2.89 1xvyA1 TYR 266 HB3 -0.16 0.17 -0.03 -0.04 2.98 2.92 1xvyA1 TYR 266 HD2 -0.10 -0.00 -0.04 -0.04 7.15 6.97 1xvyA1 TYR 266 HE2 -0.49 0.01 -0.05 -0.04 6.85 6.28 1xvyA1 ALA 267 H 0.04 0.12 0.12 -0.55 8.40 8.13 1xvyA1 ALA 267 HA 0.02 0.12 0.74 -0.75 4.34 4.47 1xvyA1 ALA 267 HB3 0.00 0.03 -0.09 -0.04 1.41 1.32 1xvyA1 VAL 268 H -0.02 0.19 0.05 -0.55 8.24 7.91 1xvyA1 VAL 268 HA -0.12 0.19 0.77 -0.75 4.13 4.21 1xvyA1 VAL 268 HB 0.04 -0.01 0.01 -0.04 2.12 2.11 1xvyA1 VAL 268 HG13 -0.44 -0.01 -0.35 -0.04 0.97 0.13 1xvyA1 VAL 268 HG23 -0.01 0.02 -0.47 -0.04 0.95 0.45 1xvyA1 GLY 269 H -0.02 -0.04 -0.00 -0.55 8.43 7.83 1xvyA1 GLY 269 HA2 -0.02 0.22 0.59 -0.51 4.01 4.28 1xvyA1 GLY 269 HA3 -0.04 0.08 0.32 -0.51 4.01 3.87 1xvyA1 VAL 270 H -0.03 0.72 0.30 -0.55 8.24 8.68 1xvyA1 VAL 270 HA -0.01 -0.06 0.55 -0.75 4.13 3.85 1xvyA1 VAL 270 HB -0.04 0.08 0.11 -0.04 2.12 2.24 1xvyA1 VAL 270 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.76 1xvyA1 VAL 270 HG23 -0.03 0.00 -0.25 -0.04 0.95 0.63 1xvyA1 GLY 271 H -0.01 0.11 0.15 -0.55 8.43 8.13 1xvyA1 GLY 271 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 1xvyA1 GLY 271 HA3 -0.02 0.06 0.36 -0.51 4.01 3.90 1xvyA1 ALA 272 H -0.01 0.46 -0.57 -0.55 8.40 7.73 1xvyA1 ALA 272 HA -0.03 0.07 0.52 -0.75 4.34 4.15 1xvyA1 ALA 272 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.26 1xvyA1 ALA 273 H -0.02 0.14 0.16 -0.55 8.40 8.14 1xvyA1 ALA 273 HA -0.00 0.03 0.60 -0.75 4.34 4.22 1xvyA1 ALA 273 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1xvyA1 SER 274 H 0.02 0.08 0.12 -0.55 8.46 8.14 1xvyA1 SER 274 HA -0.03 0.15 0.79 -0.75 4.49 4.64 1xvyA1 SER 274 HB2 0.10 0.04 0.05 -0.04 3.95 4.10 1xvyA1 SER 274 HB3 -0.09 -0.00 0.11 -0.04 3.93 3.90 1xvyA1 ASN 275 H -0.14 0.10 0.11 -0.55 8.53 8.06 1xvyA1 ASN 275 HA -0.09 0.29 0.55 -0.75 4.76 4.76 1xvyA1 ASN 275 HB2 -0.24 0.13 0.20 -0.04 2.88 2.94 1xvyA1 ASN 275 HB3 -0.13 -0.14 0.10 -0.04 2.79 2.58 1xvyA1 ASN 275 HD21 -0.27 -0.02 0.03 -0.04 7.03 6.73 1xvyA1 ASN 275 HD22 -0.54 0.09 0.02 -0.04 7.74 7.28 1xvyA1 PRO 276 HA -0.00 0.12 0.38 -0.51 4.44 4.42 1xvyA1 PRO 276 HB2 0.02 0.02 -0.00 -0.04 2.28 2.28 1xvyA1 PRO 276 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1xvyA1 PRO 276 HG2 0.03 0.01 0.06 -0.04 2.03 2.08 1xvyA1 PRO 276 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 1xvyA1 PRO 276 HD2 -0.03 0.14 0.27 -0.04 3.68 4.02 1xvyA1 PRO 276 HD3 -0.03 0.18 0.22 -0.04 3.65 3.98 1xvyA1 LYS 277 H 0.04 0.06 -0.34 -0.55 8.42 7.64 1xvyA1 LYS 277 HA 0.10 0.11 0.54 -0.75 4.32 4.32 1xvyA1 LYS 277 HB2 0.14 -0.04 -0.03 -0.04 1.87 1.90 1xvyA1 LYS 277 HB3 0.31 -0.01 0.01 -0.04 1.79 2.05 1xvyA1 LYS 277 HG2 0.16 0.02 0.00 -0.04 1.46 1.60 1xvyA1 LYS 277 HG3 0.16 -0.02 -0.01 -0.04 1.46 1.55 1xvyA1 LYS 277 HD2 0.46 -0.02 -0.03 -0.04 1.69 2.06 1xvyA1 LYS 277 HD3 0.25 -0.01 -0.02 -0.04 1.68 1.86 1xvyA1 LYS 277 HE2 0.13 0.00 -0.03 -0.04 2.99 3.06 1xvyA1 LYS 277 HE3 0.18 0.00 -0.02 -0.04 2.99 3.12 1xvyA1 LEU 278 H -0.09 0.43 -0.37 -0.55 8.37 7.80 1xvyA1 LEU 278 HA -0.24 0.04 0.41 -0.75 4.35 3.80 1xvyA1 LEU 278 HB2 -0.17 0.10 -0.09 -0.04 1.64 1.44 1xvyA1 LEU 278 HB3 -0.31 0.00 -0.09 -0.04 1.64 1.20 1xvyA1 LEU 278 HG -0.29 -0.06 -0.06 -0.04 1.64 1.19 1xvyA1 LEU 278 HD13 -0.69 -0.04 -0.13 -0.04 0.93 0.02 1xvyA1 LEU 278 HD23 -0.78 -0.00 -0.08 -0.04 0.89 -0.02 1xvyA1 VAL 279 H 0.02 0.05 0.09 -0.55 8.24 7.85 1xvyA1 VAL 279 HA -0.03 0.14 0.51 -0.75 4.13 4.00 1xvyA1 VAL 279 HB -0.28 -0.09 0.04 -0.04 2.12 1.74 1xvyA1 VAL 279 HG13 -0.24 0.04 -0.16 -0.04 0.97 0.58 1xvyA1 VAL 279 HG23 -0.25 0.00 0.04 -0.04 0.95 0.70 1xvyA1 PRO 280 HA 0.04 0.05 0.38 -0.51 4.44 4.40 1xvyA1 PRO 280 HB2 -0.04 -0.12 0.06 -0.04 2.28 2.13 1xvyA1 PRO 280 HB3 -0.02 0.02 0.10 -0.04 2.02 2.09 1xvyA1 PRO 280 HG2 -0.02 0.03 0.08 -0.04 2.03 2.09 1xvyA1 PRO 280 HG3 0.00 0.14 0.09 -0.04 2.03 2.22 1xvyA1 PRO 280 HD2 -0.04 0.04 0.18 -0.04 3.68 3.81 1xvyA1 PRO 280 HD3 -0.01 0.28 0.26 -0.04 3.65 4.14 1xvyA1 LEU 281 H -0.12 0.17 0.16 -0.55 8.37 8.04 1xvyA1 LEU 281 HA -0.44 0.10 0.35 -0.75 4.35 3.61 1xvyA1 LEU 281 HB2 -0.13 -0.01 0.14 -0.04 1.64 1.60 1xvyA1 LEU 281 HB3 -0.12 0.02 -0.05 -0.04 1.64 1.45 1xvyA1 LEU 281 HG -0.95 0.01 0.06 -0.04 1.64 0.71 1xvyA1 LEU 281 HD13 -0.26 0.01 -0.03 -0.04 0.93 0.62 1xvyA1 LEU 281 HD23 -0.79 -0.01 -0.05 -0.04 0.89 -0.01 1xvyA1 LYS 282 H -0.07 0.11 -0.18 -0.55 8.42 7.73 1xvyA1 LYS 282 HA -0.06 0.06 0.34 -0.75 4.32 3.91 1xvyA1 LYS 282 HB2 -0.04 0.04 0.06 -0.04 1.87 1.89 1xvyA1 LYS 282 HB3 -0.04 0.00 0.08 -0.04 1.79 1.79 1xvyA1 LYS 282 HG2 -0.04 -0.09 -0.02 -0.04 1.46 1.27 1xvyA1 LYS 282 HG3 -0.04 0.08 -0.15 -0.04 1.46 1.30 1xvyA1 LYS 282 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.61 1xvyA1 LYS 282 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1xvyA1 LYS 282 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1xvyA1 LYS 282 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1xvyA1 ASP 283 H -0.09 0.35 -0.53 -0.55 8.40 7.58 1xvyA1 ASP 283 HA -0.07 0.09 0.44 -0.75 4.63 4.34 1xvyA1 ASP 283 HB2 -0.10 0.18 0.01 -0.04 2.71 2.77 1xvyA1 ASP 283 HB3 -0.08 -0.00 0.09 -0.04 2.70 2.66 1xvyA1 LEU 284 H -0.13 0.48 -0.33 -0.55 8.37 7.84 1xvyA1 LEU 284 HA -0.14 0.12 0.60 -0.75 4.35 4.18 1xvyA1 LEU 284 HB2 -0.12 0.06 0.06 -0.04 1.64 1.60 1xvyA1 LEU 284 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.56 1xvyA1 LEU 284 HG -0.23 0.14 -0.10 -0.04 1.64 1.41 1xvyA1 LEU 284 HD13 -0.23 -0.02 -0.02 -0.04 0.93 0.62 1xvyA1 LEU 284 HD23 -0.34 -0.00 -0.08 -0.04 0.89 0.42 1xvyA1 ASP 285 H -0.07 0.27 -0.22 -0.55 8.40 7.83 1xvyA1 ASP 285 HA -0.05 0.08 0.28 -0.75 4.63 4.19 1xvyA1 ASP 285 HB2 -0.09 0.10 -0.12 -0.04 2.71 2.56 1xvyA1 ASP 285 HB3 -0.10 -0.17 0.09 -0.04 2.70 2.49 1xvyA1 ALA 286 H -0.03 0.03 -0.16 -0.55 8.40 7.69 1xvyA1 ALA 286 HA 0.03 0.15 0.34 -0.75 4.34 4.10 1xvyA1 ALA 286 HB3 0.01 -0.03 0.03 -0.04 1.41 1.38 1xvyA1 PRO 287 HA 0.01 0.07 0.42 -0.51 4.44 4.43 1xvyA1 PRO 287 HB2 0.02 0.04 -0.17 -0.04 2.28 2.12 1xvyA1 PRO 287 HB3 0.01 0.35 -0.10 -0.04 2.02 2.23 1xvyA1 PRO 287 HG2 0.17 -0.10 -0.11 -0.04 2.03 1.95 1xvyA1 PRO 287 HG3 0.06 0.04 -0.20 -0.04 2.03 1.89 1xvyA1 PRO 287 HD2 0.11 0.07 -0.31 -0.04 3.68 3.51 1xvyA1 PRO 287 HD3 0.05 0.21 -0.14 -0.04 3.65 3.74 1xvyA1 LYS 288 H 0.00 0.14 0.12 -0.55 8.42 8.13 1xvyA1 LYS 288 HA 0.01 0.12 0.76 -0.75 4.32 4.45 1xvyA1 LYS 288 HB2 -0.02 0.04 0.10 -0.04 1.87 1.94 1xvyA1 LYS 288 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.87 1xvyA1 LYS 288 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.34 1xvyA1 LYS 288 HG3 -0.02 -0.06 -0.23 -0.04 1.46 1.12 1xvyA1 LYS 288 HD2 -0.04 0.06 0.06 -0.04 1.69 1.73 1xvyA1 LYS 288 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 1xvyA1 LYS 288 HE2 -0.05 -0.07 -0.10 -0.04 2.99 2.73 1xvyA1 LYS 288 HE3 -0.04 0.07 -0.05 -0.04 2.99 2.93 1xvyA1 VAL 289 H 0.06 0.31 0.11 -0.55 8.24 8.17 1xvyA1 VAL 289 HA 0.03 0.16 0.80 -0.75 4.13 4.36 1xvyA1 VAL 289 HB 0.26 0.03 0.04 -0.04 2.12 2.41 1xvyA1 VAL 289 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.70 1xvyA1 VAL 289 HG23 0.05 0.02 -0.35 -0.04 0.95 0.64 1xvyA1 ASP 290 H 0.03 0.24 0.04 -0.55 8.40 8.15 1xvyA1 ASP 290 HA 0.02 0.11 0.63 -0.75 4.63 4.64 1xvyA1 ASP 290 HB2 0.01 0.12 0.08 -0.04 2.71 2.87 1xvyA1 ASP 290 HB3 0.03 0.03 0.16 -0.04 2.70 2.89 1xvyA1 ALA 291 H 0.09 0.30 0.17 -0.55 8.40 8.41 1xvyA1 ALA 291 HA 0.24 0.05 0.19 -0.75 4.34 4.07 1xvyA1 ALA 291 HB3 0.39 0.03 0.03 -0.04 1.41 1.82 1xvyA1 ALA 292 H 0.14 0.06 -0.28 -0.55 8.40 7.77 1xvyA1 ALA 292 HA 0.44 0.08 0.40 -0.75 4.34 4.51 1xvyA1 ALA 292 HB3 0.25 0.01 0.03 -0.04 1.41 1.66 1xvyA1 GLN 293 H 0.12 0.38 -0.44 -0.55 8.47 7.99 1xvyA1 GLN 293 HA 0.08 0.16 0.60 -0.75 4.36 4.45 1xvyA1 GLN 293 HB2 0.05 0.12 0.05 -0.04 2.15 2.33 1xvyA1 GLN 293 HB3 0.03 -0.01 0.08 -0.04 2.02 2.09 1xvyA1 GLN 293 HG2 0.06 -0.13 -0.07 -0.04 2.40 2.22 1xvyA1 GLN 293 HG3 0.03 0.02 0.01 -0.04 2.39 2.42 1xvyA1 GLN 293 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 1xvyA1 GLN 293 HE22 0.02 0.01 0.02 -0.04 7.69 7.71 1xvyA1 LEU 294 H 0.13 0.27 -0.34 -0.55 8.37 7.88 1xvyA1 LEU 294 HA 0.02 0.08 0.33 -0.75 4.35 4.03 1xvyA1 LEU 294 HB2 0.12 0.08 0.02 -0.04 1.64 1.82 1xvyA1 LEU 294 HB3 0.06 -0.14 -0.07 -0.04 1.64 1.45 1xvyA1 LEU 294 HG 0.13 0.07 -0.03 -0.04 1.64 1.77 1xvyA1 LEU 294 HD13 0.21 -0.02 -0.05 -0.04 0.93 1.03 1xvyA1 LEU 294 HD23 -0.06 -0.02 -0.29 -0.04 0.89 0.48 1xvyA1 ASN 295 H 0.01 0.15 0.07 -0.55 8.53 8.22 1xvyA1 ASN 295 HA 0.04 0.19 0.79 -0.75 4.76 5.03 1xvyA1 ASN 295 HB2 0.03 0.29 -0.11 -0.04 2.88 3.04 1xvyA1 ASN 295 HB3 0.01 -0.02 0.17 -0.04 2.79 2.92 1xvyA1 ASN 295 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 1xvyA1 ASN 295 HD22 0.02 0.12 -0.00 -0.04 7.74 7.83 1xvyA1 SER 296 H 0.04 0.30 0.07 -0.55 8.46 8.33 1xvyA1 SER 296 HA 0.04 0.08 0.34 -0.75 4.49 4.20 1xvyA1 SER 296 HB2 0.05 0.02 -0.04 -0.04 3.95 3.94 1xvyA1 SER 296 HB3 0.05 -0.06 -0.04 -0.04 3.93 3.84 1xvyA1 LYS 297 H 0.03 0.14 -0.15 -0.55 8.42 7.89 1xvyA1 LYS 297 HA 0.03 0.09 0.42 -0.75 4.32 4.11 1xvyA1 LYS 297 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 1xvyA1 LYS 297 HB3 0.02 0.09 -0.05 -0.04 1.79 1.80 1xvyA1 LYS 297 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 1xvyA1 LYS 297 HG3 0.03 -0.07 0.01 -0.04 1.46 1.39 1xvyA1 LYS 297 HD2 0.02 0.03 -0.01 -0.04 1.69 1.68 1xvyA1 LYS 297 HD3 0.02 0.04 -0.02 -0.04 1.68 1.67 1xvyA1 LYS 297 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 1xvyA1 LYS 297 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1xvyA1 LYS 298 H 0.02 0.11 -0.21 -0.55 8.42 7.79 1xvyA1 LYS 298 HA 0.02 0.09 0.45 -0.75 4.32 4.13 1xvyA1 LYS 298 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 1xvyA1 LYS 298 HB3 0.01 0.08 0.07 -0.04 1.79 1.92 1xvyA1 LYS 298 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1xvyA1 LYS 298 HG3 0.01 -0.02 -0.11 -0.04 1.46 1.31 1xvyA1 LYS 298 HD2 0.02 -0.05 0.08 -0.04 1.69 1.70 1xvyA1 LYS 298 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 1xvyA1 LYS 298 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1xvyA1 LYS 298 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1xvyA1 VAL 299 H 0.02 0.41 -0.20 -0.55 8.24 7.92 1xvyA1 VAL 299 HA 0.03 0.04 0.36 -0.75 4.13 3.80 1xvyA1 VAL 299 HB 0.03 0.04 0.13 -0.04 2.12 2.28 1xvyA1 VAL 299 HG13 0.04 0.02 -0.12 -0.04 0.97 0.87 1xvyA1 VAL 299 HG23 -0.01 0.05 -0.09 -0.04 0.95 0.87 1xvyA1 VAL 300 H 0.04 0.53 -0.14 -0.55 8.24 8.13 1xvyA1 VAL 300 HA 0.06 0.00 0.36 -0.75 4.13 3.80 1xvyA1 VAL 300 HB 0.04 0.10 0.16 -0.04 2.12 2.38 1xvyA1 VAL 300 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.87 1xvyA1 VAL 300 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 1xvyA1 GLU 301 H 0.03 0.56 -0.11 -0.55 8.60 8.53 1xvyA1 GLU 301 HA 0.03 0.02 0.39 -0.75 4.29 3.97 1xvyA1 GLU 301 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 1xvyA1 GLU 301 HB3 0.03 0.09 0.17 -0.04 1.99 2.24 1xvyA1 GLU 301 HG2 0.02 -0.00 -0.16 -0.04 2.34 2.17 1xvyA1 GLU 301 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1xvyA1 LEU 302 H 0.04 0.64 -0.07 -0.55 8.37 8.43 1xvyA1 LEU 302 HA 0.04 0.04 0.50 -0.75 4.35 4.17 1xvyA1 LEU 302 HB2 0.05 0.04 0.09 -0.04 1.64 1.78 1xvyA1 LEU 302 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.60 1xvyA1 LEU 302 HG 0.03 0.14 0.06 -0.04 1.64 1.83 1xvyA1 LEU 302 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.82 1xvyA1 LEU 302 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1xvyA1 MET 303 H 0.06 0.76 -0.02 -0.55 8.47 8.72 1xvyA1 MET 303 HA 0.07 0.05 0.48 -0.75 4.52 4.37 1xvyA1 MET 303 HB2 0.07 0.06 0.05 -0.04 2.15 2.30 1xvyA1 MET 303 HB3 0.08 -0.07 -0.09 -0.04 2.03 1.91 1xvyA1 MET 303 HG2 0.15 -0.01 -0.03 -0.04 2.63 2.70 1xvyA1 MET 303 HG3 0.10 0.10 0.02 -0.04 2.56 2.74 1xvyA1 MET 303 HE3 0.23 0.01 -0.09 -0.04 2.10 2.22 1xvyA1 THR 304 H 0.04 0.62 -0.24 -0.55 8.28 8.15 1xvyA1 THR 304 HA 0.03 -0.02 0.52 -0.75 4.39 4.17 1xvyA1 THR 304 HB 0.03 0.09 0.15 -0.04 4.32 4.55 1xvyA1 THR 304 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 1xvyA1 GLU 305 H 0.03 0.56 -0.01 -0.55 8.60 8.63 1xvyA1 GLU 305 HA 0.02 0.01 0.40 -0.75 4.29 3.97 1xvyA1 GLU 305 HB2 0.03 0.13 0.21 -0.04 2.09 2.42 1xvyA1 GLU 305 HB3 0.03 -0.04 0.03 -0.04 1.99 1.96 1xvyA1 GLU 305 HG2 0.02 -0.04 0.06 -0.04 2.34 2.34 1xvyA1 GLU 305 HG3 0.02 0.23 0.11 -0.04 2.34 2.66 1xvyA1 ALA 306 H 0.03 0.29 -0.47 -0.55 8.40 7.71 1xvyA1 ALA 306 HA 0.02 0.09 0.47 -0.75 4.34 4.16 1xvyA1 ALA 306 HB3 0.03 0.00 -0.08 -0.04 1.41 1.32 1xvyA1 GLY 307 H 0.02 0.45 -0.49 -0.55 8.43 7.87 1xvyA1 GLY 307 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 1xvyA1 GLY 307 HA3 0.01 0.07 0.46 -0.51 4.01 4.04 1xvyA1 LEU 308 H 0.03 0.51 -0.06 -0.55 8.37 8.30 1xvyA1 LEU 308 HA 0.06 0.17 0.56 -0.75 4.35 4.39 1xvyA1 LEU 308 HB2 0.03 -0.02 -0.03 -0.04 1.64 1.58 1xvyA1 LEU 308 HB3 -0.02 -0.14 -0.01 -0.04 1.64 1.42 1xvyA1 LEU 308 HG -0.02 0.14 -0.23 -0.04 1.64 1.49 1xvyA1 LEU 308 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1xvyA1 LEU 308 HD23 -0.21 0.00 -0.12 -0.04 0.89 0.52 1xvyA1 LEU 309 H 0.03 0.25 -0.25 -0.55 8.37 7.86 1xvyA1 LEU 309 HA 0.04 0.20 0.59 -0.75 4.35 4.43 1xvyA1 LEU 309 HB2 0.04 0.02 -0.11 -0.04 1.64 1.54 1xvyA1 LEU 309 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.60 1xvyA1 LEU 309 HG 0.06 -0.04 -0.50 -0.04 1.64 1.12 1xvyA1 LEU 309 HD13 0.07 0.00 -0.09 -0.04 0.93 0.88 1xvyA1 LEU 309 HD23 0.07 0.08 -0.20 -0.04 0.89 0.81