============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 9 1.000 -14.392 27.579 -15.365 -99.200 -91.000 HIS 37 0.900 -6.649 24.346 -12.916 -99.200 -91.000 TYR 39 0.840 -7.511 28.493 -24.022 -99.200 -91.000 TYR 57 0.840 -11.812 37.486 -13.521 -99.200 -91.000 TRP 65 1.040 -6.235 30.885 -19.141 -99.200 -91.000 TRP6 65 1.020 -8.093 32.040 -20.037 -99.200 -91.000 PHE 66 1.000 -9.676 37.016 -16.993 -99.200 -91.000 PHE 69 1.000 -8.549 36.968 -22.973 -99.200 -91.000 TYR 95 0.840 2.564 33.522 -2.749 -99.200 -91.000 HIS 102 0.900 -10.035 23.099 -8.975 -99.200 -91.000 TRP 104 1.040 -16.875 24.673 -10.548 -99.200 -91.000 TRP6 104 1.020 -14.667 25.454 -10.827 -99.200 -91.000 TYR 113 0.840 -18.502 30.350 -8.076 -99.200 -91.000 PHE 121 1.000 -25.475 38.404 -16.627 -99.200 -91.000 TYR 131 0.840 -37.637 39.997 -18.756 -99.200 -91.000 TYR 132 0.840 -30.245 40.302 -17.036 -99.200 -91.000 TYR 139 0.840 -28.643 28.135 -12.011 -99.200 -91.000 PHE 163 1.000 -11.184 7.229 3.081 -99.200 -91.000 PHE 171 1.000 -13.785 16.223 -8.087 -99.200 -91.000 TYR 173 0.840 -13.736 25.088 -2.394 -99.200 -91.000 TYR 178 0.840 -22.700 17.628 -0.080 -99.200 -91.000 TYR 184 0.840 -4.919 16.533 -3.177 -99.200 -91.000 TRP 186 1.040 -3.022 16.845 -10.692 -99.200 -91.000 TRP6 186 1.020 -3.552 14.916 -11.952 -99.200 -91.000 PHE 194 1.000 0.896 11.310 -14.079 -99.200 -91.000 PHE 215 1.000 -15.098 7.679 -9.012 -99.200 -91.000 PHE 236 1.000 -10.001 5.203 -14.408 -99.200 -91.000 TYR 241 0.840 -17.754 14.738 -16.998 -99.200 -91.000 PHE 255 1.000 -22.593 24.257 -11.242 -99.200 -91.000 TYR 261 0.840 -21.277 11.351 -14.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xvlB1 GLU 53 HA -0.02 -0.07 0.16 -0.75 4.29 3.61 1xvlB1 GLU 53 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.11 1xvlB1 GLU 53 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 1xvlB1 GLU 53 HG2 -0.02 0.09 0.10 -0.04 2.34 2.47 1xvlB1 GLU 53 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 1xvlB1 LYS 54 H -0.03 0.02 0.09 -0.55 8.42 7.94 1xvlB1 LYS 54 HA -0.03 0.04 0.54 -0.75 4.32 4.11 1xvlB1 LYS 54 HB2 -0.03 -0.08 -0.03 -0.04 1.87 1.69 1xvlB1 LYS 54 HB3 -0.04 0.13 0.12 -0.04 1.79 1.96 1xvlB1 LYS 54 HG2 -0.05 0.03 0.08 -0.04 1.46 1.48 1xvlB1 LYS 54 HG3 -0.03 -0.11 0.09 -0.04 1.46 1.36 1xvlB1 LYS 54 HD2 -0.03 -0.10 -0.11 -0.04 1.69 1.41 1xvlB1 LYS 54 HD3 -0.04 0.11 -0.32 -0.04 1.68 1.39 1xvlB1 LYS 54 HE2 -0.06 -0.03 0.04 -0.04 2.99 2.91 1xvlB1 LYS 54 HE3 -0.04 -0.11 0.00 -0.04 2.99 2.80 1xvlB1 LYS 55 H -0.05 0.10 0.24 -0.55 8.42 8.15 1xvlB1 LYS 55 HA -0.03 0.16 0.58 -0.75 4.32 4.27 1xvlB1 LYS 55 HB2 -0.12 -0.07 0.02 -0.04 1.87 1.67 1xvlB1 LYS 55 HB3 -0.06 0.01 0.06 -0.04 1.79 1.75 1xvlB1 LYS 55 HG2 -0.04 -0.04 0.11 -0.04 1.46 1.45 1xvlB1 LYS 55 HG3 -0.05 0.01 -0.03 -0.04 1.46 1.35 1xvlB1 LYS 55 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 1xvlB1 LYS 55 HD3 -0.02 0.13 -0.11 -0.04 1.68 1.64 1xvlB1 LYS 55 HE2 -0.01 0.04 0.03 -0.04 2.99 3.00 1xvlB1 LYS 55 HE3 -0.01 -0.08 0.04 -0.04 2.99 2.90 1xvlB1 LYS 56 H -0.03 0.20 0.20 -0.55 8.42 8.24 1xvlB1 LYS 56 HA -0.03 0.15 0.88 -0.75 4.32 4.58 1xvlB1 LYS 56 HB2 -0.00 -0.04 0.21 -0.04 1.87 2.00 1xvlB1 LYS 56 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.72 1xvlB1 LYS 56 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 1xvlB1 LYS 56 HG3 -0.01 0.04 0.10 -0.04 1.46 1.54 1xvlB1 LYS 56 HD2 0.00 0.12 -0.02 -0.04 1.69 1.76 1xvlB1 LYS 56 HD3 -0.00 -0.08 -0.04 -0.04 1.68 1.51 1xvlB1 LYS 56 HE2 -0.00 -0.07 -0.00 -0.04 2.99 2.88 1xvlB1 LYS 56 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1xvlB1 VAL 57 H -0.02 0.73 0.32 -0.55 8.24 8.72 1xvlB1 VAL 57 HA 0.02 0.19 1.03 -0.75 4.13 4.61 1xvlB1 VAL 57 HB 0.05 -0.03 0.14 -0.04 2.12 2.24 1xvlB1 VAL 57 HG13 0.21 -0.01 -0.18 -0.04 0.97 0.94 1xvlB1 VAL 57 HG23 -0.21 0.02 -0.12 -0.04 0.95 0.60 1xvlB1 LEU 58 H 0.06 0.60 0.38 -0.55 8.37 8.86 1xvlB1 LEU 58 HA 0.04 0.17 0.93 -0.75 4.35 4.74 1xvlB1 LEU 58 HB2 0.08 0.03 -0.06 -0.04 1.64 1.65 1xvlB1 LEU 58 HB3 0.12 -0.01 0.11 -0.04 1.64 1.82 1xvlB1 LEU 58 HG 0.14 0.03 -0.22 -0.04 1.64 1.55 1xvlB1 LEU 58 HD13 0.07 0.01 -0.22 -0.04 0.93 0.75 1xvlB1 LEU 58 HD23 0.24 -0.00 -0.14 -0.04 0.89 0.94 1xvlB1 THR 59 H 0.02 0.63 0.37 -0.55 8.28 8.75 1xvlB1 THR 59 HA 0.02 0.36 1.06 -0.75 4.39 5.08 1xvlB1 THR 59 HB -0.17 -0.16 0.02 -0.04 4.32 3.97 1xvlB1 THR 59 HG23 -0.06 0.03 -0.24 -0.04 1.22 0.91 1xvlB1 THR 60 H -0.02 0.29 0.32 -0.55 8.28 8.32 1xvlB1 THR 60 HA 0.25 0.14 0.57 -0.75 4.39 4.60 1xvlB1 THR 60 HB 0.35 0.01 0.02 -0.04 4.32 4.67 1xvlB1 THR 60 HG23 -0.20 0.05 0.08 -0.04 1.22 1.10 1xvlB1 PHE 61 H -0.03 0.03 0.12 -0.55 8.34 7.90 1xvlB1 PHE 61 HA -0.09 0.26 1.04 -0.75 4.62 5.08 1xvlB1 PHE 61 HB2 -0.10 0.05 0.18 -0.04 3.15 3.24 1xvlB1 PHE 61 HB3 -0.04 0.08 0.02 -0.04 3.06 3.08 1xvlB1 PHE 61 HD2 -0.20 0.01 0.02 -0.04 7.28 7.07 1xvlB1 PHE 61 HE2 -0.84 0.02 -0.00 -0.04 7.38 6.52 1xvlB1 PHE 61 HZ -1.49 0.07 -0.05 -0.04 7.32 5.82 1xvlB1 THR 62 H 0.07 0.28 0.08 -0.55 8.28 8.17 1xvlB1 THR 62 HA -0.14 0.13 0.34 -0.75 4.39 3.97 1xvlB1 THR 62 HB -0.04 0.08 0.02 -0.04 4.32 4.34 1xvlB1 THR 62 HG23 -0.00 0.04 -0.11 -0.04 1.22 1.11 1xvlB1 VAL 63 H -0.21 0.14 -0.17 -0.55 8.24 7.46 1xvlB1 VAL 63 HA -0.22 0.13 0.43 -0.75 4.13 3.72 1xvlB1 VAL 63 HB -0.62 -0.08 -0.04 -0.04 2.12 1.34 1xvlB1 VAL 63 HG13 -0.82 0.01 -0.20 -0.04 0.97 -0.07 1xvlB1 VAL 63 HG23 0.09 0.11 -0.19 -0.04 0.95 0.91 1xvlB1 LEU 64 H -1.23 0.06 -0.27 -0.55 8.37 6.38 1xvlB1 LEU 64 HA -0.61 0.11 0.39 -0.75 4.35 3.48 1xvlB1 LEU 64 HB2 -0.83 0.11 0.05 -0.04 1.64 0.92 1xvlB1 LEU 64 HB3 -0.44 0.08 -0.08 -0.04 1.64 1.15 1xvlB1 LEU 64 HG -1.86 -0.07 -0.01 -0.04 1.64 -0.34 1xvlB1 LEU 64 HD13 -0.28 -0.02 -0.06 -0.04 0.93 0.53 1xvlB1 LEU 64 HD23 -0.42 0.03 -0.09 -0.04 0.89 0.37 1xvlB1 ALA 65 H -0.36 0.17 -0.35 -0.55 8.40 7.31 1xvlB1 ALA 65 HA -0.15 0.09 0.27 -0.75 4.34 3.79 1xvlB1 ALA 65 HB3 -0.12 0.07 -0.08 -0.04 1.41 1.23 1xvlB1 ASP 66 H -0.18 0.35 -0.26 -0.55 8.40 7.76 1xvlB1 ASP 66 HA -0.06 0.11 0.43 -0.75 4.63 4.35 1xvlB1 ASP 66 HB2 -0.04 0.11 0.13 -0.04 2.71 2.86 1xvlB1 ASP 66 HB3 -0.06 0.07 0.12 -0.04 2.70 2.80 1xvlB1 MET 67 H -0.24 0.24 -0.41 -0.55 8.47 7.51 1xvlB1 MET 67 HA -0.05 0.05 0.44 -0.75 4.52 4.20 1xvlB1 MET 67 HB2 -0.35 0.02 0.17 -0.04 2.15 1.95 1xvlB1 MET 67 HB3 -0.18 0.03 -0.08 -0.04 2.03 1.77 1xvlB1 MET 67 HG2 0.14 0.03 -0.01 -0.04 2.63 2.74 1xvlB1 MET 67 HG3 -0.50 -0.04 -0.02 -0.04 2.56 1.96 1xvlB1 MET 67 HE3 -1.14 -0.01 -0.17 -0.04 2.10 0.74 1xvlB1 VAL 68 H -0.19 0.61 0.02 -0.55 8.24 8.13 1xvlB1 VAL 68 HA -0.24 0.05 0.35 -0.75 4.13 3.53 1xvlB1 VAL 68 HB -0.16 0.02 -0.00 -0.04 2.12 1.93 1xvlB1 VAL 68 HG13 -0.19 0.05 -0.03 -0.04 0.97 0.76 1xvlB1 VAL 68 HG23 -0.03 0.03 -0.20 -0.04 0.95 0.71 1xvlB1 GLN 69 H -0.11 0.24 -0.69 -0.55 8.47 7.37 1xvlB1 GLN 69 HA 0.00 0.08 0.45 -0.75 4.36 4.14 1xvlB1 GLN 69 HB2 -0.05 0.22 0.10 -0.04 2.15 2.37 1xvlB1 GLN 69 HB3 -0.07 0.03 0.09 -0.04 2.02 2.03 1xvlB1 GLN 69 HG2 -0.03 -0.04 -0.02 -0.04 2.40 2.26 1xvlB1 GLN 69 HG3 -0.03 -0.03 -0.14 -0.04 2.39 2.16 1xvlB1 GLN 69 HE21 -0.01 -0.06 0.08 -0.04 6.97 6.94 1xvlB1 GLN 69 HE22 -0.02 -0.00 0.03 -0.04 7.69 7.66 1xvlB1 ASN 70 H -0.23 0.41 -0.12 -0.55 8.53 8.05 1xvlB1 ASN 70 HA -0.13 0.04 0.45 -0.75 4.76 4.37 1xvlB1 ASN 70 HB2 -0.98 0.13 0.16 -0.04 2.88 2.14 1xvlB1 ASN 70 HB3 -0.78 -0.02 0.03 -0.04 2.79 1.98 1xvlB1 ASN 70 HD21 0.10 -0.18 0.05 -0.04 7.03 6.96 1xvlB1 ASN 70 HD22 -0.10 0.16 0.11 -0.04 7.74 7.87 1xvlB1 VAL 71 H -0.17 0.17 -0.62 -0.55 8.24 7.07 1xvlB1 VAL 71 HA -0.01 0.11 0.56 -0.75 4.13 4.03 1xvlB1 VAL 71 HB -0.13 0.10 -0.03 -0.04 2.12 2.01 1xvlB1 VAL 71 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 1xvlB1 VAL 71 HG23 -0.19 0.04 -0.07 -0.04 0.95 0.69 1xvlB1 ALA 72 H 0.15 0.41 -0.04 -0.55 8.40 8.37 1xvlB1 ALA 72 HA 0.46 0.01 0.46 -0.75 4.34 4.53 1xvlB1 ALA 72 HB3 0.20 -0.01 0.02 -0.04 1.41 1.59 1xvlB1 GLY 73 H 0.06 0.32 -0.34 -0.55 8.43 7.92 1xvlB1 GLY 73 HA2 0.02 0.06 0.26 -0.51 4.01 3.84 1xvlB1 GLY 73 HA3 0.04 -0.02 0.38 -0.51 4.01 3.89 1xvlB1 ASP 74 H -0.04 0.09 0.19 -0.55 8.40 8.09 1xvlB1 ASP 74 HA -0.02 0.28 0.81 -0.75 4.63 4.94 1xvlB1 ASP 74 HB2 -0.04 0.02 0.15 -0.04 2.71 2.79 1xvlB1 ASP 74 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.66 1xvlB1 LYS 75 H -0.04 0.35 -0.04 -0.55 8.42 8.14 1xvlB1 LYS 75 HA -0.12 0.04 0.51 -0.75 4.32 4.00 1xvlB1 LEU 76 H 0.02 0.24 -0.29 -0.55 8.37 7.80 1xvlB1 LEU 76 HA -0.06 0.18 0.90 -0.75 4.35 4.61 1xvlB1 LEU 76 HB2 -0.09 -0.06 -0.02 -0.04 1.64 1.42 1xvlB1 LEU 76 HB3 -0.17 0.05 -0.04 -0.04 1.64 1.44 1xvlB1 LEU 76 HG -0.04 -0.04 -0.21 -0.04 1.64 1.31 1xvlB1 LEU 76 HD13 -1.32 -0.01 -0.05 -0.04 0.93 -0.50 1xvlB1 LEU 76 HD23 -0.19 0.01 0.06 -0.04 0.89 0.72 1xvlB1 VAL 77 H -0.05 0.47 0.24 -0.55 8.24 8.35 1xvlB1 VAL 77 HA -0.02 0.17 0.88 -0.75 4.13 4.41 1xvlB1 VAL 77 HB -0.02 -0.02 0.02 -0.04 2.12 2.07 1xvlB1 VAL 77 HG13 -0.03 0.04 -0.16 -0.04 0.97 0.78 1xvlB1 VAL 77 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.86 1xvlB1 VAL 78 H -0.01 0.20 0.12 -0.55 8.24 8.00 1xvlB1 VAL 78 HA 0.00 0.40 1.21 -0.75 4.13 4.99 1xvlB1 VAL 78 HB -0.02 -0.03 0.04 -0.04 2.12 2.07 1xvlB1 VAL 78 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.75 1xvlB1 VAL 78 HG23 0.04 0.01 -0.34 -0.04 0.95 0.61 1xvlB1 GLU 79 H 0.00 0.62 0.30 -0.55 8.60 8.97 1xvlB1 GLU 79 HA -0.01 0.14 0.86 -0.75 4.29 4.52 1xvlB1 GLU 79 HB2 0.01 0.02 -0.12 -0.04 2.09 1.96 1xvlB1 GLU 79 HB3 0.02 -0.04 -0.11 -0.04 1.99 1.82 1xvlB1 GLU 79 HG2 0.02 -0.00 -0.10 -0.04 2.34 2.21 1xvlB1 GLU 79 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 1xvlB1 SER 80 H -0.02 0.21 0.13 -0.55 8.46 8.23 1xvlB1 SER 80 HA -0.04 0.17 0.72 -0.75 4.49 4.58 1xvlB1 SER 80 HB2 -0.07 -0.05 -0.14 -0.04 3.95 3.65 1xvlB1 SER 80 HB3 -0.05 0.06 0.02 -0.04 3.93 3.92 1xvlB1 ILE 81 H -0.00 0.43 0.19 -0.55 8.25 8.32 1xvlB1 ILE 81 HA -0.05 0.07 0.57 -0.75 4.18 4.02 1xvlB1 ILE 81 HB -0.01 0.18 0.26 -0.04 1.89 2.28 1xvlB1 ILE 81 HG12 0.09 0.19 0.03 -0.04 1.49 1.76 1xvlB1 ILE 81 HG13 0.17 -0.09 -0.03 -0.04 1.21 1.22 1xvlB1 ILE 81 HG23 -0.34 -0.04 -0.07 -0.04 0.93 0.44 1xvlB1 ILE 81 HD13 0.09 -0.01 -0.04 -0.04 0.88 0.87 1xvlB1 THR 82 H -0.13 0.17 0.10 -0.55 8.28 7.88 1xvlB1 THR 82 HA -0.38 0.20 0.92 -0.75 4.39 4.38 1xvlB1 THR 82 HB -0.27 0.02 0.01 -0.04 4.32 4.04 1xvlB1 THR 82 HG23 -0.92 0.03 -0.10 -0.04 1.22 0.19 1xvlB1 ARG 83 H -0.08 0.10 0.13 -0.55 8.46 8.07 1xvlB1 ARG 83 HA -0.03 0.22 0.81 -0.75 4.34 4.59 1xvlB1 ARG 83 HB2 -0.01 0.03 0.11 -0.04 1.90 1.98 1xvlB1 ARG 83 HB3 0.01 -0.09 -0.04 -0.04 1.80 1.63 1xvlB1 ARG 83 HG2 0.00 0.04 0.01 -0.04 1.67 1.67 1xvlB1 ARG 83 HG3 -0.00 -0.04 0.06 -0.04 1.67 1.65 1xvlB1 ARG 83 HD2 -0.01 0.04 -0.05 -0.04 3.22 3.16 1xvlB1 ARG 83 HD3 -0.02 0.07 -0.16 -0.04 3.22 3.07 1xvlB1 ILE 84 H 0.00 0.17 0.09 -0.55 8.25 7.97 1xvlB1 ILE 84 HA 0.04 -0.00 0.25 -0.75 4.18 3.71 1xvlB1 ILE 84 HB 0.03 -0.07 0.05 -0.04 1.89 1.85 1xvlB1 ILE 84 HG12 0.00 -0.06 0.08 -0.04 1.49 1.48 1xvlB1 ILE 84 HG13 0.01 -0.01 -0.06 -0.04 1.21 1.10 1xvlB1 ILE 84 HG23 0.05 0.10 -0.17 -0.04 0.93 0.87 1xvlB1 ILE 84 HD13 0.00 0.02 -0.19 -0.04 0.88 0.68 1xvlB1 GLY 85 H 0.04 -0.04 -0.23 -0.55 8.43 7.65 1xvlB1 GLY 85 HA2 0.07 0.13 0.50 -0.51 4.01 4.20 1xvlB1 GLY 85 HA3 0.05 -0.05 0.29 -0.51 4.01 3.80 1xvlB1 ALA 86 H 0.04 -0.00 0.02 -0.55 8.40 7.90 1xvlB1 ALA 86 HA 0.06 -0.04 0.39 -0.75 4.34 4.00 1xvlB1 ALA 86 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1xvlB1 GLU 87 H 0.09 0.12 0.18 -0.55 8.60 8.44 1xvlB1 GLU 87 HA 0.13 0.07 0.72 -0.75 4.29 4.45 1xvlB1 GLU 87 HB2 0.14 -0.10 0.11 -0.04 2.09 2.20 1xvlB1 GLU 87 HB3 0.09 0.27 0.20 -0.04 1.99 2.51 1xvlB1 GLU 87 HG2 0.07 0.10 0.04 -0.04 2.34 2.51 1xvlB1 GLU 87 HG3 0.10 -0.01 0.09 -0.04 2.34 2.48 1xvlB1 ILE 88 H 0.14 0.16 0.19 -0.55 8.25 8.19 1xvlB1 ILE 88 HA 0.14 0.15 0.54 -0.75 4.18 4.26 1xvlB1 ILE 88 HB -0.10 -0.06 -0.02 -0.04 1.89 1.67 1xvlB1 ILE 88 HG12 0.05 -0.02 0.21 -0.04 1.49 1.69 1xvlB1 ILE 88 HG13 -0.20 0.03 -0.03 -0.04 1.21 0.96 1xvlB1 ILE 88 HG23 -0.04 0.04 0.05 -0.04 0.93 0.94 1xvlB1 ILE 88 HD13 -0.78 0.02 0.06 -0.04 0.88 0.14 1xvlB1 HIS 89 H 0.44 0.04 -0.03 -0.55 8.41 8.32 1xvlB1 HIS 89 HA 0.16 0.30 0.55 -0.75 4.63 4.89 1xvlB1 HIS 89 HB2 0.14 -0.09 0.07 -0.04 3.26 3.34 1xvlB1 HIS 89 HB3 0.13 0.21 0.06 -0.04 3.20 3.56 1xvlB1 HIS 89 HD2 0.14 -0.12 0.11 -0.04 6.97 7.05 1xvlB1 HIS 89 HE1 0.27 0.01 0.09 -0.04 7.75 8.07 1xvlB1 GLY 90 H 0.26 0.06 -0.22 -0.55 8.43 7.99 1xvlB1 GLY 90 HA2 0.28 0.21 0.87 -0.51 4.01 4.86 1xvlB1 GLY 90 HA3 0.15 0.01 0.26 -0.51 4.01 3.92 1xvlB1 TYR 91 H 0.26 0.13 -0.37 -0.55 8.29 7.75 1xvlB1 TYR 91 HA -0.18 0.02 0.40 -0.75 4.56 4.05 1xvlB1 TYR 91 HB2 -0.27 0.13 0.09 -0.04 3.06 2.97 1xvlB1 TYR 91 HB3 -1.19 -0.03 0.02 -0.04 2.98 1.74 1xvlB1 TYR 91 HD2 -1.15 -0.02 -0.14 -0.04 7.15 5.80 1xvlB1 TYR 91 HE2 -0.42 -0.05 -0.07 -0.04 6.85 6.26 1xvlB1 GLU 92 H -0.85 0.12 0.11 -0.55 8.60 7.43 1xvlB1 GLU 92 HA -0.29 0.24 1.03 -0.75 4.29 4.51 1xvlB1 GLU 92 HB2 -0.16 0.06 -0.00 -0.04 2.09 1.95 1xvlB1 GLU 92 HB3 -0.28 -0.07 0.19 -0.04 1.99 1.79 1xvlB1 GLU 92 HG2 -0.09 -0.04 0.01 -0.04 2.34 2.18 1xvlB1 GLU 92 HG3 -0.16 0.04 -0.08 -0.04 2.34 2.10 1xvlB1 PRO 93 HA -0.22 -0.03 0.36 -0.51 4.44 4.03 1xvlB1 PRO 93 HB2 0.13 0.05 -0.07 -0.04 2.28 2.35 1xvlB1 PRO 93 HB3 0.05 -0.01 0.01 -0.04 2.02 2.03 1xvlB1 PRO 93 HG2 0.38 0.07 -0.03 -0.04 2.03 2.41 1xvlB1 PRO 93 HG3 -0.43 -0.01 -0.07 -0.04 2.03 1.48 1xvlB1 PRO 93 HD2 0.00 0.13 0.14 -0.04 3.68 3.91 1xvlB1 PRO 93 HD3 -0.34 0.34 -0.11 -0.04 3.65 3.50 1xvlB1 THR 94 H -0.00 0.06 0.25 -0.55 8.28 8.04 1xvlB1 THR 94 HA -0.03 0.35 0.92 -0.75 4.39 4.87 1xvlB1 THR 94 HB -0.01 0.07 0.17 -0.04 4.32 4.50 1xvlB1 THR 94 HG23 -0.09 0.05 -0.03 -0.04 1.22 1.11 1xvlB1 PRO 95 HA 0.05 0.08 0.41 -0.51 4.44 4.47 1xvlB1 PRO 95 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 1xvlB1 PRO 95 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 1xvlB1 PRO 95 HG2 0.01 0.08 0.08 -0.04 2.03 2.15 1xvlB1 PRO 95 HG3 0.02 0.09 0.07 -0.04 2.03 2.16 1xvlB1 PRO 95 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 1xvlB1 PRO 95 HD3 0.00 0.22 0.22 -0.04 3.65 4.06 1xvlB1 SER 96 H 0.03 -0.00 -0.73 -0.55 8.46 7.22 1xvlB1 SER 96 HA 0.04 0.14 0.48 -0.75 4.49 4.38 1xvlB1 SER 96 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 1xvlB1 SER 96 HB3 0.03 -0.07 0.07 -0.04 3.93 3.92 1xvlB1 ASP 97 H 0.09 0.24 0.06 -0.55 8.40 8.24 1xvlB1 ASP 97 HA 0.12 0.12 0.45 -0.75 4.63 4.56 1xvlB1 ASP 97 HB2 0.17 0.03 0.14 -0.04 2.71 3.00 1xvlB1 ASP 97 HB3 0.07 0.02 0.03 -0.04 2.70 2.77 1xvlB1 ILE 98 H 0.19 0.27 -0.29 -0.55 8.25 7.87 1xvlB1 ILE 98 HA 0.09 0.06 0.43 -0.75 4.18 4.01 1xvlB1 ILE 98 HB 0.05 0.12 0.08 -0.04 1.89 2.11 1xvlB1 ILE 98 HG12 0.13 0.02 -0.05 -0.04 1.49 1.55 1xvlB1 ILE 98 HG13 0.25 0.01 -0.11 -0.04 1.21 1.31 1xvlB1 ILE 98 HG23 -0.09 0.01 -0.14 -0.04 0.93 0.67 1xvlB1 ILE 98 HD13 0.06 0.00 -0.11 -0.04 0.88 0.79 1xvlB1 VAL 99 H 0.06 0.39 -0.16 -0.55 8.24 7.98 1xvlB1 VAL 99 HA 0.00 0.09 0.53 -0.75 4.13 3.99 1xvlB1 VAL 99 HB 0.02 0.09 0.13 -0.04 2.12 2.31 1xvlB1 VAL 99 HG13 0.02 0.02 -0.13 -0.04 0.97 0.84 1xvlB1 VAL 99 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 1xvlB1 LYS 100 H 0.10 0.15 -0.60 -0.55 8.42 7.51 1xvlB1 LYS 100 HA 0.05 0.08 0.39 -0.75 4.32 4.09 1xvlB1 LYS 100 HB2 0.09 0.10 0.16 -0.04 1.87 2.18 1xvlB1 LYS 100 HB3 0.14 0.06 0.07 -0.04 1.79 2.03 1xvlB1 LYS 100 HG2 0.06 -0.01 -0.11 -0.04 1.46 1.36 1xvlB1 LYS 100 HG3 0.04 0.00 -0.02 -0.04 1.46 1.44 1xvlB1 LYS 100 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.64 1xvlB1 LYS 100 HD3 0.06 -0.01 -0.09 -0.04 1.68 1.60 1xvlB1 LYS 100 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 1xvlB1 LYS 100 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 1xvlB1 ALA 101 H 0.18 0.45 -0.06 -0.55 8.40 8.43 1xvlB1 ALA 101 HA 0.13 0.00 0.31 -0.75 4.34 4.04 1xvlB1 ALA 101 HB3 0.13 0.02 0.04 -0.04 1.41 1.56 1xvlB1 GLN 102 H -0.01 0.30 -0.35 -0.55 8.47 7.87 1xvlB1 GLN 102 HA -0.04 -0.04 0.41 -0.75 4.36 3.93 1xvlB1 GLN 102 HB2 -0.05 0.02 0.13 -0.04 2.15 2.21 1xvlB1 GLN 102 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 1xvlB1 GLN 102 HG2 -0.03 -0.01 0.01 -0.04 2.40 2.33 1xvlB1 GLN 102 HG3 -0.02 0.07 -0.15 -0.04 2.39 2.26 1xvlB1 GLN 102 HE21 -0.04 -0.12 0.16 -0.04 6.97 6.93 1xvlB1 GLN 102 HE22 -0.02 0.14 0.20 -0.04 7.69 7.97 1xvlB1 ASP 103 H 0.01 0.33 -0.35 -0.55 8.40 7.84 1xvlB1 ASP 103 HA -0.00 0.15 0.82 -0.75 4.63 4.85 1xvlB1 ASP 103 HB2 0.01 0.07 0.11 -0.04 2.71 2.86 1xvlB1 ASP 103 HB3 0.00 -0.05 0.17 -0.04 2.70 2.78 1xvlB1 ALA 104 H 0.02 0.31 -0.46 -0.55 8.40 7.73 1xvlB1 ALA 104 HA 0.01 0.05 0.67 -0.75 4.34 4.32 1xvlB1 ALA 104 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1xvlB1 ASP 105 H 0.00 0.71 0.40 -0.55 8.40 8.97 1xvlB1 ASP 105 HA 0.00 0.20 0.85 -0.75 4.63 4.92 1xvlB1 ASP 105 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.66 1xvlB1 ASP 105 HB3 -0.02 0.01 0.14 -0.04 2.70 2.78 1xvlB1 LEU 106 H 0.03 0.14 0.09 -0.55 8.37 8.08 1xvlB1 LEU 106 HA 0.05 0.26 0.50 -0.75 4.35 4.40 1xvlB1 LEU 106 HB2 0.04 0.20 -0.06 -0.04 1.64 1.78 1xvlB1 LEU 106 HB3 0.05 -0.12 -0.09 -0.04 1.64 1.43 1xvlB1 LEU 106 HG 0.11 -0.07 -0.42 -0.04 1.64 1.22 1xvlB1 LEU 106 HD13 0.07 0.05 -0.10 -0.04 0.93 0.91 1xvlB1 LEU 106 HD23 0.19 -0.01 -0.14 -0.04 0.89 0.89 1xvlB1 ILE 107 H 0.09 0.74 0.28 -0.55 8.25 8.81 1xvlB1 ILE 107 HA 0.12 0.37 1.11 -0.75 4.18 5.02 1xvlB1 ILE 107 HB 0.15 0.04 0.11 -0.04 1.89 2.15 1xvlB1 ILE 107 HG12 0.15 -0.04 -0.05 -0.04 1.49 1.51 1xvlB1 ILE 107 HG13 0.09 0.02 -0.22 -0.04 1.21 1.06 1xvlB1 ILE 107 HG23 0.32 -0.05 -0.21 -0.04 0.93 0.95 1xvlB1 ILE 107 HD13 0.11 0.01 -0.10 -0.04 0.88 0.85 1xvlB1 LEU 108 H 0.08 0.84 0.50 -0.55 8.37 9.24 1xvlB1 LEU 108 HA 0.10 0.30 1.07 -0.75 4.35 5.07 1xvlB1 LEU 108 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.62 1xvlB1 LEU 108 HB3 -0.09 -0.11 -0.04 -0.04 1.64 1.37 1xvlB1 LEU 108 HG -0.13 -0.03 -0.10 -0.04 1.64 1.34 1xvlB1 LEU 108 HD13 -0.01 0.05 -0.13 -0.04 0.93 0.80 1xvlB1 LEU 108 HD23 0.09 0.02 -0.23 -0.04 0.89 0.72 1xvlB1 TYR 109 H -0.04 0.59 0.30 -0.55 8.29 8.59 1xvlB1 TYR 109 HA -0.24 -0.08 0.74 -0.75 4.56 4.22 1xvlB1 TYR 109 HB2 -0.78 -0.16 0.09 -0.04 3.06 2.17 1xvlB1 TYR 109 HB3 -0.77 0.15 -0.23 -0.04 2.98 2.09 1xvlB1 TYR 109 HD2 -0.47 -0.05 -0.13 -0.04 7.15 6.46 1xvlB1 TYR 109 HE2 -0.04 0.01 -0.36 -0.04 6.85 6.41 1xvlB1 ASN 110 H -0.04 0.07 0.18 -0.55 8.53 8.19 1xvlB1 ASN 110 HA -0.13 0.07 0.39 -0.75 4.76 4.34 1xvlB1 ASN 110 HB2 0.22 -0.10 0.16 -0.04 2.88 3.13 1xvlB1 ASN 110 HB3 -0.01 0.03 0.14 -0.04 2.79 2.92 1xvlB1 ASN 110 HD21 0.36 0.23 0.02 -0.04 7.03 7.60 1xvlB1 ASN 110 HD22 0.10 0.10 -0.06 -0.04 7.74 7.83 1xvlB1 GLY 111 H -0.20 -0.05 -0.03 -0.55 8.43 7.60 1xvlB1 GLY 111 HA2 -0.10 0.04 0.28 -0.51 4.01 3.72 1xvlB1 GLY 111 HA3 -0.32 0.20 0.62 -0.51 4.01 4.01 1xvlB1 MET 112 H -0.08 0.21 0.14 -0.55 8.47 8.18 1xvlB1 MET 112 HA -0.05 0.09 0.29 -0.75 4.52 4.09 1xvlB1 MET 112 HB2 -0.07 0.01 -0.58 -0.04 2.15 1.48 1xvlB1 MET 112 HB3 -0.05 -0.03 0.16 -0.04 2.03 2.07 1xvlB1 MET 112 HG2 -0.01 0.05 -0.39 -0.04 2.63 2.24 1xvlB1 MET 112 HG3 -0.03 -0.01 -0.06 -0.04 2.56 2.43 1xvlB1 MET 112 HE3 -0.01 -0.07 0.00 -0.04 2.10 1.99 1xvlB1 ASN 113 H -0.04 -0.04 -0.33 -0.55 8.53 7.57 1xvlB1 ASN 113 HA -0.03 0.01 0.10 -0.75 4.76 4.09 1xvlB1 ASN 113 HB2 -0.03 -0.13 -0.31 -0.04 2.88 2.37 1xvlB1 ASN 113 HB3 -0.01 0.27 0.09 -0.04 2.79 3.10 1xvlB1 ASN 113 HD21 0.04 0.03 0.05 -0.04 7.03 7.11 1xvlB1 ASN 113 HD22 0.02 0.09 -0.01 -0.04 7.74 7.80 1xvlB1 LEU 114 H -0.10 0.24 -0.63 -0.55 8.37 7.33 1xvlB1 LEU 114 HA -0.21 0.10 0.36 -0.75 4.35 3.84 1xvlB1 LEU 114 HB2 -0.15 0.09 0.03 -0.04 1.64 1.57 1xvlB1 LEU 114 HB3 -0.16 -0.15 0.12 -0.04 1.64 1.40 1xvlB1 LEU 114 HG -0.40 0.04 -0.40 -0.04 1.64 0.84 1xvlB1 LEU 114 HD13 -0.64 -0.01 -0.04 -0.04 0.93 0.20 1xvlB1 LEU 114 HD23 -0.49 -0.03 -0.02 -0.04 0.89 0.31 1xvlB1 GLU 115 H -0.23 -0.01 -0.08 -0.55 8.60 7.73 1xvlB1 GLU 115 HA -0.08 0.33 0.72 -0.75 4.29 4.50 1xvlB1 GLU 115 HB2 -1.91 0.02 0.08 -0.04 2.09 0.25 1xvlB1 GLU 115 HB3 -0.28 0.01 0.07 -0.04 1.99 1.75 1xvlB1 GLU 115 HG2 -0.41 -0.01 0.15 -0.04 2.34 2.03 1xvlB1 GLU 115 HG3 -0.84 0.08 0.07 -0.04 2.34 1.61 1xvlB1 ARG 116 H 0.08 0.67 0.29 -0.55 8.46 8.94 1xvlB1 ARG 116 HA 0.00 0.00 0.37 -0.75 4.34 3.96 1xvlB1 ARG 116 HB2 0.20 0.16 0.21 -0.04 1.90 2.44 1xvlB1 ARG 116 HB3 0.12 -0.05 0.09 -0.04 1.80 1.92 1xvlB1 ARG 116 HG2 0.07 -0.03 0.07 -0.04 1.67 1.74 1xvlB1 ARG 116 HG3 0.12 0.18 0.14 -0.04 1.67 2.08 1xvlB1 ARG 116 HD2 0.12 -0.06 0.04 -0.04 3.22 3.28 1xvlB1 ARG 116 HD3 0.10 -0.00 0.06 -0.04 3.22 3.33 1xvlB1 TRP 117 H -0.03 0.14 -0.29 -0.55 7.97 7.25 1xvlB1 TRP 117 HA 0.08 0.13 0.55 -0.75 4.62 4.63 1xvlB1 TRP 117 HB2 0.09 -0.06 0.06 -0.04 3.23 3.27 1xvlB1 TRP 117 HB3 0.08 0.25 0.09 -0.04 3.23 3.61 1xvlB1 TRP 117 HD1 0.12 0.11 -0.03 -0.04 7.22 7.38 1xvlB1 TRP 117 HE1 0.05 0.54 0.17 -0.04 10.20 10.93 1xvlB1 TRP 117 HE3 -0.07 -0.02 -0.26 -0.04 7.59 7.20 1xvlB1 TRP 117 HZ2 -0.06 -0.07 -0.05 -0.04 7.44 7.21 1xvlB1 TRP 117 HZ3 -0.75 0.03 -0.10 -0.04 7.13 6.27 1xvlB1 TRP 117 HH2 -0.11 0.01 -0.00 -0.04 7.19 7.05 1xvlB1 PHE 118 H -0.46 0.45 -0.39 -0.55 8.34 7.38 1xvlB1 PHE 118 HA -0.20 0.05 0.38 -0.75 4.62 4.09 1xvlB1 PHE 118 HB2 -0.86 -0.04 0.10 -0.04 3.15 2.31 1xvlB1 PHE 118 HB3 -0.32 0.04 -0.02 -0.04 3.06 2.73 1xvlB1 PHE 118 HD2 -0.58 0.00 -0.11 -0.04 7.28 6.55 1xvlB1 PHE 118 HE2 -0.59 0.07 -0.12 -0.04 7.38 6.70 1xvlB1 PHE 118 HZ -0.38 0.11 -0.15 -0.04 7.32 6.85 1xvlB1 GLU 119 H 0.02 0.24 -0.24 -0.55 8.60 8.06 1xvlB1 GLU 119 HA -0.06 0.10 0.41 -0.75 4.29 3.99 1xvlB1 GLU 119 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 1xvlB1 GLU 119 HB3 0.02 0.03 0.03 -0.04 1.99 2.04 1xvlB1 GLU 119 HG2 -0.00 0.06 -0.08 -0.04 2.34 2.27 1xvlB1 GLU 119 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1xvlB1 GLN 120 H 0.06 0.12 -0.16 -0.55 8.47 7.95 1xvlB1 GLN 120 HA 0.01 0.11 0.35 -0.75 4.36 4.07 1xvlB1 GLN 120 HB2 0.13 0.03 0.11 -0.04 2.15 2.38 1xvlB1 GLN 120 HB3 0.09 0.03 -0.09 -0.04 2.02 2.01 1xvlB1 GLN 120 HG2 0.05 -0.04 0.00 -0.04 2.40 2.37 1xvlB1 GLN 120 HG3 0.08 0.01 0.02 -0.04 2.39 2.45 1xvlB1 GLN 120 HE21 0.02 0.01 -0.02 -0.04 6.97 6.95 1xvlB1 GLN 120 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1xvlB1 PHE 121 H 0.19 0.40 -0.18 -0.55 8.34 8.19 1xvlB1 PHE 121 HA 0.01 0.03 0.36 -0.75 4.62 4.26 1xvlB1 PHE 121 HB2 0.33 0.07 0.03 -0.04 3.15 3.53 1xvlB1 PHE 121 HB3 -0.26 -0.04 0.12 -0.04 3.06 2.84 1xvlB1 PHE 121 HD2 -0.13 0.00 -0.10 -0.04 7.28 7.01 1xvlB1 PHE 121 HE2 0.12 -0.06 -0.29 -0.04 7.38 7.11 1xvlB1 PHE 121 HZ 0.11 0.14 -0.10 -0.04 7.32 7.44 1xvlB1 LEU 122 H -0.50 0.49 -0.03 -0.55 8.37 7.79 1xvlB1 LEU 122 HA -0.53 -0.03 0.33 -0.75 4.35 3.37 1xvlB1 LEU 122 HB2 -1.03 0.06 0.12 -0.04 1.64 0.75 1xvlB1 LEU 122 HB3 -0.34 0.07 -0.08 -0.04 1.64 1.25 1xvlB1 LEU 122 HG -0.46 -0.10 -0.03 -0.04 1.64 1.00 1xvlB1 LEU 122 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.72 1xvlB1 LEU 122 HD23 -0.21 0.03 -0.01 -0.04 0.89 0.67 1xvlB1 GLY 123 H -0.18 0.11 -1.08 -0.55 8.43 6.74 1xvlB1 GLY 123 HA2 -0.11 0.02 0.34 -0.51 4.01 3.76 1xvlB1 GLY 123 HA3 -0.09 -0.02 0.25 -0.51 4.01 3.65 1xvlB1 ASN 124 H -0.24 0.44 -0.31 -0.55 8.53 7.87 1xvlB1 ASN 124 HA -0.09 0.13 0.81 -0.75 4.76 4.85 1xvlB1 ASN 124 HB2 -0.23 -0.07 0.13 -0.04 2.88 2.67 1xvlB1 ASN 124 HB3 -0.10 -0.09 -0.03 -0.04 2.79 2.53 1xvlB1 ASN 124 HD21 0.01 -0.09 -0.07 -0.04 7.03 6.84 1xvlB1 ASN 124 HD22 -0.13 -0.03 0.08 -0.04 7.74 7.63 1xvlB1 VAL 125 H -0.33 0.08 0.02 -0.55 8.24 7.46 1xvlB1 VAL 125 HA -0.15 -0.09 0.33 -0.75 4.13 3.47 1xvlB1 VAL 125 HB -0.22 0.13 -0.05 -0.04 2.12 1.94 1xvlB1 VAL 125 HG13 -0.10 -0.05 -0.21 -0.04 0.97 0.57 1xvlB1 VAL 125 HG23 -0.49 0.01 -0.01 -0.04 0.95 0.42 1xvlB1 LYS 126 H -0.07 0.02 0.16 -0.55 8.42 7.97 1xvlB1 LYS 126 HA -0.05 0.06 0.38 -0.75 4.32 3.96 1xvlB1 LYS 126 HB2 -0.04 0.01 0.21 -0.04 1.87 2.01 1xvlB1 LYS 126 HB3 -0.04 -0.29 0.20 -0.04 1.79 1.63 1xvlB1 LYS 126 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 1xvlB1 LYS 126 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 1xvlB1 LYS 126 HD2 -0.02 0.04 0.05 -0.04 1.69 1.71 1xvlB1 LYS 126 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1xvlB1 LYS 126 HE2 -0.03 0.01 0.05 -0.04 2.99 2.98 1xvlB1 LYS 126 HE3 -0.04 -0.02 0.10 -0.04 2.99 2.99 1xvlB1 ASP 127 H -0.04 -0.07 0.01 -0.55 8.40 7.75 1xvlB1 ASP 127 HA -0.05 0.18 0.33 -0.75 4.63 4.34 1xvlB1 ASP 127 HB2 -0.02 -0.05 0.16 -0.04 2.71 2.75 1xvlB1 ASP 127 HB3 -0.03 0.22 0.03 -0.04 2.70 2.88 1xvlB1 VAL 128 H -0.04 -0.04 0.00 -0.55 8.24 7.61 1xvlB1 VAL 128 HA -0.00 0.11 0.43 -0.75 4.13 3.91 1xvlB1 VAL 128 HB -0.02 0.01 0.09 -0.04 2.12 2.17 1xvlB1 VAL 128 HG13 -0.01 0.00 -0.21 -0.04 0.97 0.71 1xvlB1 VAL 128 HG23 0.01 0.04 -0.24 -0.04 0.95 0.72 1xvlB1 PRO 129 HA 0.03 0.04 0.44 -0.51 4.44 4.44 1xvlB1 PRO 129 HB2 0.04 -0.04 -0.02 -0.04 2.28 2.23 1xvlB1 PRO 129 HB3 0.02 0.03 0.13 -0.04 2.02 2.17 1xvlB1 PRO 129 HG2 0.04 -0.13 0.22 -0.04 2.03 2.12 1xvlB1 PRO 129 HG3 0.02 0.10 0.18 -0.04 2.03 2.29 1xvlB1 PRO 129 HD2 0.01 0.12 0.12 -0.04 3.68 3.89 1xvlB1 PRO 129 HD3 0.01 0.12 0.23 -0.04 3.65 3.97 1xvlB1 SER 130 H 0.07 0.21 0.17 -0.55 8.46 8.36 1xvlB1 SER 130 HA 0.14 0.29 0.99 -0.75 4.49 5.15 1xvlB1 SER 130 HB2 0.12 -0.06 0.01 -0.04 3.95 3.98 1xvlB1 SER 130 HB3 0.05 0.13 -0.08 -0.04 3.93 3.99 1xvlB1 VAL 131 H 0.17 0.54 0.26 -0.55 8.24 8.66 1xvlB1 VAL 131 HA 0.07 0.17 1.03 -0.75 4.13 4.65 1xvlB1 VAL 131 HB 0.01 -0.02 0.05 -0.04 2.12 2.11 1xvlB1 VAL 131 HG13 -0.07 0.00 -0.21 -0.04 0.97 0.66 1xvlB1 VAL 131 HG23 0.03 0.01 -0.14 -0.04 0.95 0.82 1xvlB1 VAL 132 H -0.10 0.19 0.16 -0.55 8.24 7.94 1xvlB1 VAL 132 HA -0.83 0.27 0.82 -0.75 4.13 3.63 1xvlB1 VAL 132 HB -0.43 0.04 0.05 -0.04 2.12 1.74 1xvlB1 VAL 132 HG13 -0.17 -0.03 0.11 -0.04 0.97 0.84 1xvlB1 VAL 132 HG23 -0.53 -0.11 -0.04 -0.04 0.95 0.22 1xvlB1 LEU 133 H -0.41 0.43 0.22 -0.55 8.37 8.07 1xvlB1 LEU 133 HA -0.28 0.20 0.55 -0.75 4.35 4.06 1xvlB1 LEU 133 HB2 -0.31 -0.08 -0.05 -0.04 1.64 1.16 1xvlB1 LEU 133 HB3 -0.31 0.02 0.07 -0.04 1.64 1.38 1xvlB1 LEU 133 HG -0.22 0.02 -0.03 -0.04 1.64 1.37 1xvlB1 LEU 133 HD13 -0.13 -0.03 -0.14 -0.04 0.93 0.60 1xvlB1 LEU 133 HD23 -0.17 0.04 -0.26 -0.04 0.89 0.46 1xvlB1 THR 134 H -0.36 0.05 -0.28 -0.55 8.28 7.14 1xvlB1 THR 134 HA -0.48 0.12 0.54 -0.75 4.39 3.82 1xvlB1 THR 134 HB -0.22 -0.08 0.06 -0.04 4.32 4.03 1xvlB1 THR 134 HG23 -0.12 -0.02 -0.12 -0.04 1.22 0.93 1xvlB1 GLU 135 H -0.22 0.08 -0.23 -0.55 8.60 7.69 1xvlB1 GLU 135 HA -0.10 -0.09 0.32 -0.75 4.29 3.66 1xvlB1 GLU 135 HB2 -0.14 0.12 0.12 -0.04 2.09 2.16 1xvlB1 GLU 135 HB3 -0.12 0.05 0.01 -0.04 1.99 1.89 1xvlB1 GLU 135 HG2 -0.06 0.01 -0.06 -0.04 2.34 2.19 1xvlB1 GLU 135 HG3 -0.07 -0.05 0.06 -0.04 2.34 2.23 1xvlB1 GLY 136 H -0.06 0.04 0.13 -0.55 8.43 7.98 1xvlB1 GLY 136 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 1xvlB1 GLY 136 HA3 -0.05 0.09 0.45 -0.51 4.01 4.00 1xvlB1 ILE 137 H -0.06 0.14 -0.08 -0.55 8.25 7.69 1xvlB1 ILE 137 HA -0.01 0.14 0.99 -0.75 4.18 4.55 1xvlB1 ILE 137 HB -0.09 0.06 0.10 -0.04 1.89 1.92 1xvlB1 ILE 137 HG12 -0.01 0.00 -0.05 -0.04 1.49 1.39 1xvlB1 ILE 137 HG13 -0.12 0.23 -0.33 -0.04 1.21 0.95 1xvlB1 ILE 137 HG23 0.01 -0.04 -0.24 -0.04 0.93 0.62 1xvlB1 ILE 137 HD13 -0.05 -0.05 -0.04 -0.04 0.88 0.70 1xvlB1 GLU 138 H 0.02 0.15 0.06 -0.55 8.60 8.28 1xvlB1 GLU 138 HA 0.01 0.07 0.47 -0.75 4.29 4.09 1xvlB1 PRO 139 HA 0.21 0.08 0.60 -0.51 4.44 4.83 1xvlB1 PRO 139 HB2 0.06 -0.01 -0.05 -0.04 2.28 2.25 1xvlB1 PRO 139 HB3 0.05 0.02 0.03 -0.04 2.02 2.09 1xvlB1 PRO 139 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 1xvlB1 PRO 139 HG3 0.01 -0.02 0.04 -0.04 2.03 2.02 1xvlB1 PRO 139 HD2 0.01 0.02 0.24 -0.04 3.68 3.91 1xvlB1 PRO 139 HD3 0.01 0.33 0.30 -0.04 3.65 4.24 1xvlB1 ILE 140 H 0.12 0.13 0.15 -0.55 8.25 8.10 1xvlB1 ILE 140 HA -0.09 0.20 0.71 -0.75 4.18 4.25 1xvlB1 ILE 140 HB -0.50 -0.15 0.05 -0.04 1.89 1.25 1xvlB1 ILE 140 HG12 -0.54 -0.03 -0.08 -0.04 1.49 0.80 1xvlB1 ILE 140 HG13 -0.95 -0.06 -0.15 -0.04 1.21 0.01 1xvlB1 ILE 140 HG23 -0.20 0.08 -0.06 -0.04 0.93 0.71 1xvlB1 ILE 140 HD13 -0.17 0.04 -0.06 -0.04 0.88 0.64 1xvlB1 PRO 141 HA 0.01 0.07 0.67 -0.51 4.44 4.69 1xvlB1 PRO 141 HB2 0.01 0.03 -0.03 -0.04 2.28 2.24 1xvlB1 PRO 141 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 1xvlB1 PRO 141 HG2 -0.00 0.02 0.04 -0.04 2.03 2.06 1xvlB1 PRO 141 HG3 0.00 0.04 -0.01 -0.04 2.03 2.03 1xvlB1 PRO 141 HD2 -0.04 0.09 0.18 -0.04 3.68 3.87 1xvlB1 PRO 141 HD3 -0.03 0.24 0.23 -0.04 3.65 4.05 1xvlB1 ILE 142 H 0.03 0.55 0.33 -0.55 8.25 8.60 1xvlB1 ILE 142 HA 0.01 0.07 0.59 -0.75 4.18 4.09 1xvlB1 ILE 142 HB 0.06 0.20 0.13 -0.04 1.89 2.24 1xvlB1 ILE 142 HG12 0.04 0.03 -0.31 -0.04 1.49 1.21 1xvlB1 ILE 142 HG13 0.06 0.04 -0.29 -0.04 1.21 0.98 1xvlB1 ILE 142 HG23 0.05 -0.05 -0.04 -0.04 0.93 0.86 1xvlB1 ILE 142 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 1xvlB1 ALA 143 H 0.10 0.14 0.10 -0.55 8.40 8.19 1xvlB1 ALA 143 HA 0.08 0.19 0.58 -0.75 4.34 4.43 1xvlB1 ALA 143 HB3 0.18 0.02 0.11 -0.04 1.41 1.67 1xvlB1 ASP 144 H 0.08 0.01 -0.73 -0.55 8.40 7.22 1xvlB1 ASP 144 HA 0.09 0.21 0.83 -0.75 4.63 5.01 1xvlB1 GLY 145 H 0.07 0.24 -0.15 -0.55 8.43 8.05 1xvlB1 GLY 145 HA2 0.08 0.01 0.28 -0.51 4.01 3.87 1xvlB1 GLY 145 HA3 0.12 0.17 0.61 -0.51 4.01 4.39 1xvlB1 PRO 146 HA 0.05 0.17 0.77 -0.51 4.44 4.92 1xvlB1 PRO 146 HB2 0.05 0.01 -0.03 -0.04 2.28 2.27 1xvlB1 PRO 146 HB3 0.05 0.05 0.03 -0.04 2.02 2.10 1xvlB1 PRO 146 HG2 0.11 -0.12 0.15 -0.04 2.03 2.12 1xvlB1 PRO 146 HG3 0.06 0.07 0.05 -0.04 2.03 2.16 1xvlB1 PRO 146 HD2 0.10 0.11 0.21 -0.04 3.68 4.06 1xvlB1 PRO 146 HD3 0.07 0.15 0.07 -0.04 3.65 3.89 1xvlB1 TYR 147 H 0.22 0.06 0.05 -0.55 8.29 8.07 1xvlB1 TYR 147 HA 0.02 -0.01 0.27 -0.75 4.56 4.08 1xvlB1 TYR 147 HB2 0.02 -0.03 0.09 -0.04 3.06 3.10 1xvlB1 TYR 147 HB3 0.02 -0.02 0.09 -0.04 2.98 3.02 1xvlB1 TYR 147 HD2 0.02 -0.09 -0.10 -0.04 7.15 6.94 1xvlB1 TYR 147 HE2 0.03 -0.06 -0.05 -0.04 6.85 6.73 1xvlB1 THR 148 H -0.24 0.04 0.09 -0.55 8.28 7.62 1xvlB1 THR 148 HA -0.26 -0.05 0.33 -0.75 4.39 3.66 1xvlB1 THR 148 HB -0.23 -0.02 0.14 -0.04 4.32 4.16 1xvlB1 THR 148 HG23 -0.38 0.01 -0.17 -0.04 1.22 0.63 1xvlB1 ASP 149 H -0.18 0.01 0.14 -0.55 8.40 7.82 1xvlB1 ASP 149 HA -0.08 -0.05 0.28 -0.75 4.63 4.03 1xvlB1 LYS 150 H -0.09 -0.07 -0.00 -0.55 8.42 7.71 1xvlB1 LYS 150 HA 0.04 0.02 0.39 -0.75 4.32 4.01 1xvlB1 PRO 151 HA 0.02 0.14 0.78 -0.51 4.44 4.86 1xvlB1 PRO 151 HB2 0.02 0.04 -0.05 -0.04 2.28 2.26 1xvlB1 PRO 151 HB3 0.00 0.07 0.03 -0.04 2.02 2.08 1xvlB1 PRO 151 HG2 -0.01 0.07 0.02 -0.04 2.03 2.06 1xvlB1 PRO 151 HG3 -0.03 -0.03 0.03 -0.04 2.03 1.96 1xvlB1 PRO 151 HD2 -0.05 -0.11 0.22 -0.04 3.68 3.70 1xvlB1 PRO 151 HD3 -0.05 0.29 0.03 -0.04 3.65 3.88 1xvlB1 ASN 152 H 0.06 0.73 0.22 -0.55 8.53 8.99 1xvlB1 ASN 152 HA 0.09 0.09 0.50 -0.75 4.76 4.68 1xvlB1 ASN 152 HB2 0.00 0.17 -0.11 -0.04 2.88 2.91 1xvlB1 ASN 152 HB3 0.15 -0.10 0.07 -0.04 2.79 2.87 1xvlB1 ASN 152 HD21 -0.06 -0.12 -0.19 -0.04 7.03 6.61 1xvlB1 ASN 152 HD22 -0.09 0.14 -0.13 -0.04 7.74 7.62 1xvlB1 PRO 153 HA -0.03 0.13 0.44 -0.51 4.44 4.47 1xvlB1 PRO 153 HB2 -0.44 -0.12 0.02 -0.04 2.28 1.70 1xvlB1 PRO 153 HB3 -0.12 -0.02 0.02 -0.04 2.02 1.86 1xvlB1 PRO 153 HG2 -0.04 -0.01 0.02 -0.04 2.03 1.96 1xvlB1 PRO 153 HG3 -0.03 0.42 0.02 -0.04 2.03 2.41 1xvlB1 PRO 153 HD2 0.10 -0.10 0.19 -0.04 3.68 3.84 1xvlB1 PRO 153 HD3 0.08 0.37 0.33 -0.04 3.65 4.39 1xvlB1 HIS 154 H -0.31 0.15 -0.05 -0.55 8.41 7.66 1xvlB1 HIS 154 HA -1.68 -0.02 0.33 -0.75 4.63 2.51 1xvlB1 HIS 154 HB2 -0.33 0.02 0.09 -0.04 3.26 3.00 1xvlB1 HIS 154 HB3 -0.87 0.11 0.22 -0.04 3.20 2.62 1xvlB1 HIS 154 HD2 -0.07 -0.04 0.01 -0.04 6.97 6.83 1xvlB1 HIS 154 HE1 0.24 0.07 0.09 -0.04 7.75 8.11 1xvlB1 ALA 155 H -0.38 1.16 0.30 -0.55 8.40 8.93 1xvlB1 ALA 155 HA -1.83 0.07 0.34 -0.75 4.34 2.16 1xvlB1 ALA 155 HB3 -0.35 0.05 0.02 -0.04 1.41 1.09 1xvlB1 TRP 156 H -0.29 0.09 -0.19 -0.55 7.97 7.03 1xvlB1 TRP 156 HA -0.51 0.14 0.43 -0.75 4.62 3.92 1xvlB1 TRP 156 HB2 -0.58 0.03 0.02 -0.04 3.23 2.65 1xvlB1 TRP 156 HB3 -0.88 -0.00 -0.00 -0.04 3.23 2.30 1xvlB1 TRP 156 HD1 0.17 0.04 -0.32 -0.04 7.22 7.06 1xvlB1 TRP 156 HE1 0.12 0.18 -0.09 -0.04 10.20 10.37 1xvlB1 TRP 156 HE3 0.02 0.06 -0.01 -0.04 7.59 7.62 1xvlB1 TRP 156 HZ2 0.09 -0.08 -0.41 -0.04 7.44 6.99 1xvlB1 TRP 156 HZ3 -0.15 0.05 -0.18 -0.04 7.13 6.81 1xvlB1 TRP 156 HH2 -0.37 -0.05 -0.09 -0.04 7.19 6.64 1xvlB1 MET 157 H -0.68 0.23 -0.56 -0.55 8.47 6.91 1xvlB1 MET 157 HA 0.04 0.13 0.49 -0.75 4.52 4.43 1xvlB1 MET 157 HB2 -0.31 0.13 0.14 -0.04 2.15 2.07 1xvlB1 MET 157 HB3 -0.08 -0.03 0.24 -0.04 2.03 2.12 1xvlB1 MET 157 HG2 -1.01 -0.15 -0.02 -0.04 2.63 1.42 1xvlB1 MET 157 HG3 -0.53 0.12 0.12 -0.04 2.56 2.23 1xvlB1 MET 157 HE3 0.17 0.03 0.07 -0.04 2.10 2.33 1xvlB1 SER 158 H -0.02 0.25 -0.98 -0.55 8.46 7.16 1xvlB1 SER 158 HA 0.05 0.26 0.70 -0.75 4.49 4.74 1xvlB1 SER 158 HB2 0.09 -0.02 -0.26 -0.04 3.95 3.73 1xvlB1 SER 158 HB3 -0.01 0.14 0.07 -0.04 3.93 4.09 1xvlB1 PRO 159 HA 0.03 0.04 0.38 -0.51 4.44 4.38 1xvlB1 PRO 159 HB2 0.04 0.04 0.02 -0.04 2.28 2.34 1xvlB1 PRO 159 HB3 -0.01 0.13 0.02 -0.04 2.02 2.13 1xvlB1 PRO 159 HG2 0.13 0.11 0.02 -0.04 2.03 2.24 1xvlB1 PRO 159 HG3 -0.00 0.02 -0.01 -0.04 2.03 2.00 1xvlB1 PRO 159 HD2 0.09 0.15 0.15 -0.04 3.68 4.03 1xvlB1 PRO 159 HD3 0.12 0.23 0.03 -0.04 3.65 3.98 1xvlB1 ARG 160 H 0.01 0.16 -0.29 -0.55 8.46 7.79 1xvlB1 ARG 160 HA 0.02 0.09 0.37 -0.75 4.34 4.07 1xvlB1 ARG 160 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.88 1xvlB1 ARG 160 HB3 0.01 0.05 -0.01 -0.04 1.80 1.82 1xvlB1 ARG 160 HG2 -0.00 0.04 0.02 -0.04 1.67 1.68 1xvlB1 ARG 160 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 1xvlB1 ARG 160 HD2 -0.09 -0.03 0.03 -0.04 3.22 3.08 1xvlB1 ARG 160 HD3 -0.05 0.04 0.01 -0.04 3.22 3.18 1xvlB1 ASN 161 H 0.05 0.19 -0.18 -0.55 8.53 8.04 1xvlB1 ASN 161 HA 0.09 0.11 0.50 -0.75 4.76 4.70 1xvlB1 ASN 161 HB2 0.04 0.21 0.18 -0.04 2.88 3.26 1xvlB1 ASN 161 HB3 0.19 -0.06 -0.03 -0.04 2.79 2.85 1xvlB1 ASN 161 HD21 0.20 0.04 0.00 -0.04 7.03 7.23 1xvlB1 ASN 161 HD22 -0.14 0.12 0.09 -0.04 7.74 7.77 1xvlB1 ALA 162 H 0.09 0.57 -0.10 -0.55 8.40 8.41 1xvlB1 ALA 162 HA 0.08 -0.07 0.37 -0.75 4.34 3.96 1xvlB1 ALA 162 HB3 0.18 0.06 0.07 -0.04 1.41 1.68 1xvlB1 LEU 163 H 0.08 0.40 -0.57 -0.55 8.37 7.73 1xvlB1 LEU 163 HA 0.07 0.02 0.57 -0.75 4.35 4.25 1xvlB1 LEU 163 HB2 0.04 0.25 0.12 -0.04 1.64 2.02 1xvlB1 LEU 163 HB3 0.04 -0.04 0.02 -0.04 1.64 1.62 1xvlB1 LEU 163 HG 0.02 0.15 -0.02 -0.04 1.64 1.75 1xvlB1 LEU 163 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1xvlB1 LEU 163 HD23 0.01 -0.01 0.04 -0.04 0.89 0.88 1xvlB1 VAL 164 H 0.11 0.41 -0.14 -0.55 8.24 8.07 1xvlB1 VAL 164 HA 0.02 0.03 0.48 -0.75 4.13 3.90 1xvlB1 VAL 164 HB 0.06 0.12 0.16 -0.04 2.12 2.42 1xvlB1 VAL 164 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 1xvlB1 VAL 164 HG23 0.03 0.01 0.12 -0.04 0.95 1.08 1xvlB1 TYR 165 H 0.33 0.40 -0.06 -0.55 8.29 8.40 1xvlB1 TYR 165 HA -0.07 0.19 0.39 -0.75 4.56 4.32 1xvlB1 TYR 165 HB2 0.02 0.09 0.15 -0.04 3.06 3.28 1xvlB1 TYR 165 HB3 -0.07 -0.08 -0.09 -0.04 2.98 2.70 1xvlB1 TYR 165 HD2 -0.07 0.10 -0.17 -0.04 7.15 6.97 1xvlB1 TYR 165 HE2 -0.03 -0.06 -0.21 -0.04 6.85 6.51 1xvlB1 VAL 166 H 0.16 0.58 -0.18 -0.55 8.24 8.25 1xvlB1 VAL 166 HA 0.04 -0.03 0.31 -0.75 4.13 3.70 1xvlB1 VAL 166 HB 0.11 0.16 0.11 -0.04 2.12 2.46 1xvlB1 VAL 166 HG13 0.15 0.00 -0.06 -0.04 0.97 1.02 1xvlB1 VAL 166 HG23 0.29 0.07 0.05 -0.04 0.95 1.31 1xvlB1 GLU 167 H 0.04 0.38 -0.53 -0.55 8.60 7.94 1xvlB1 GLU 167 HA -0.00 -0.02 0.49 -0.75 4.29 4.01 1xvlB1 GLU 167 HB2 0.02 0.12 0.16 -0.04 2.09 2.35 1xvlB1 GLU 167 HB3 -0.01 0.22 0.22 -0.04 1.99 2.38 1xvlB1 GLU 167 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 1xvlB1 GLU 167 HG3 -0.02 -0.03 -0.17 -0.04 2.34 2.08 1xvlB1 ASN 168 H -0.06 0.78 0.06 -0.55 8.53 8.77 1xvlB1 ASN 168 HA -0.08 -0.01 0.37 -0.75 4.76 4.28 1xvlB1 ASN 168 HB2 -0.16 0.10 0.13 -0.04 2.88 2.91 1xvlB1 ASN 168 HB3 -0.15 -0.08 -0.00 -0.04 2.79 2.52 1xvlB1 ASN 168 HD21 -0.19 0.38 -0.36 -0.04 7.03 6.82 1xvlB1 ASN 168 HD22 -0.30 0.25 -0.21 -0.04 7.74 7.44 1xvlB1 ILE 169 H -0.12 0.42 -0.59 -0.55 8.25 7.41 1xvlB1 ILE 169 HA -0.33 0.01 0.39 -0.75 4.18 3.50 1xvlB1 ILE 169 HB -0.19 0.25 0.11 -0.04 1.89 2.02 1xvlB1 ILE 169 HG12 -0.12 0.40 -0.06 -0.04 1.49 1.66 1xvlB1 ILE 169 HG13 -0.16 -0.11 -0.21 -0.04 1.21 0.69 1xvlB1 ILE 169 HG23 -0.68 -0.03 -0.20 -0.04 0.93 -0.02 1xvlB1 ILE 169 HD13 -0.26 -0.04 -0.11 -0.04 0.88 0.43 1xvlB1 ARG 170 H -0.12 0.63 0.03 -0.55 8.46 8.45 1xvlB1 ARG 170 HA -0.07 -0.02 0.40 -0.75 4.34 3.90 1xvlB1 ARG 170 HB2 -0.00 0.05 0.11 -0.04 1.90 2.01 1xvlB1 ARG 170 HB3 -0.01 0.09 0.19 -0.04 1.80 2.03 1xvlB1 ARG 170 HG2 0.07 -0.03 -0.18 -0.04 1.67 1.49 1xvlB1 ARG 170 HG3 0.10 -0.06 -0.12 -0.04 1.67 1.54 1xvlB1 ARG 170 HD2 0.06 -0.04 0.01 -0.04 3.22 3.22 1xvlB1 ARG 170 HD3 0.05 0.02 -0.00 -0.04 3.22 3.24 1xvlB1 GLN 171 H -0.05 0.79 -0.10 -0.55 8.47 8.56 1xvlB1 GLN 171 HA 0.01 -0.01 0.31 -0.75 4.36 3.92 1xvlB1 GLN 171 HB2 -0.03 0.26 0.11 -0.04 2.15 2.45 1xvlB1 GLN 171 HB3 -0.03 0.05 0.01 -0.04 2.02 2.01 1xvlB1 GLN 171 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.28 1xvlB1 GLN 171 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 1xvlB1 GLN 171 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.83 1xvlB1 GLN 171 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.57 1xvlB1 ALA 172 H -0.07 0.38 -0.43 -0.55 8.40 7.73 1xvlB1 ALA 172 HA 0.03 0.08 0.53 -0.75 4.34 4.23 1xvlB1 ALA 172 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1xvlB1 PHE 173 H 0.06 0.43 -0.29 -0.55 8.34 7.99 1xvlB1 PHE 173 HA -0.22 0.09 0.69 -0.75 4.62 4.43 1xvlB1 PHE 173 HB2 -0.30 0.13 0.14 -0.04 3.15 3.08 1xvlB1 PHE 173 HB3 -1.17 -0.06 -0.06 -0.04 3.06 1.73 1xvlB1 PHE 173 HD2 -0.42 -0.01 -0.25 -0.04 7.28 6.57 1xvlB1 PHE 173 HE2 -0.14 0.01 -0.09 -0.04 7.38 7.11 1xvlB1 PHE 173 HZ -0.13 -0.03 -0.11 -0.04 7.32 7.01 1xvlB1 VAL 174 H 0.13 0.49 -0.11 -0.55 8.24 8.20 1xvlB1 VAL 174 HA 0.25 0.10 0.36 -0.75 4.13 4.08 1xvlB1 VAL 174 HB 0.13 -0.05 0.13 -0.04 2.12 2.29 1xvlB1 VAL 174 HG13 0.24 0.03 0.06 -0.04 0.97 1.25 1xvlB1 VAL 174 HG23 0.08 0.05 -0.11 -0.04 0.95 0.92 1xvlB1 GLU 175 H 0.08 0.07 -0.70 -0.55 8.60 7.50 1xvlB1 GLU 175 HA 0.04 0.09 0.56 -0.75 4.29 4.23 1xvlB1 GLU 175 HB2 0.04 0.16 0.13 -0.04 2.09 2.37 1xvlB1 GLU 175 HB3 0.04 0.09 0.04 -0.04 1.99 2.12 1xvlB1 GLU 175 HG2 0.03 -0.02 0.04 -0.04 2.34 2.34 1xvlB1 GLU 175 HG3 0.02 -0.03 0.00 -0.04 2.34 2.29 1xvlB1 LEU 176 H 0.05 0.15 -0.20 -0.55 8.37 7.83 1xvlB1 LEU 176 HA 0.02 0.11 0.54 -0.75 4.35 4.27 1xvlB1 LEU 176 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 1xvlB1 LEU 176 HB3 -0.03 0.01 0.17 -0.04 1.64 1.75 1xvlB1 LEU 176 HG -0.03 -0.01 -0.31 -0.04 1.64 1.25 1xvlB1 LEU 176 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 1xvlB1 LEU 176 HD23 -0.16 -0.03 -0.08 -0.04 0.89 0.58 1xvlB1 ASP 177 H 0.06 0.50 -0.06 -0.55 8.40 8.35 1xvlB1 ASP 177 HA 0.05 0.22 0.90 -0.75 4.63 5.05 1xvlB1 ASP 177 HB2 0.02 0.04 -0.01 -0.04 2.71 2.72 1xvlB1 ASP 177 HB3 0.30 0.03 0.20 -0.04 2.70 3.19 1xvlB1 PRO 178 HA 0.10 0.03 0.52 -0.51 4.44 4.58 1xvlB1 PRO 178 HB2 0.04 -0.05 0.01 -0.04 2.28 2.24 1xvlB1 PRO 178 HB3 0.05 0.30 0.13 -0.04 2.02 2.46 1xvlB1 PRO 178 HG2 0.03 -0.06 -0.04 -0.04 2.03 1.93 1xvlB1 PRO 178 HG3 0.03 0.08 -0.01 -0.04 2.03 2.09 1xvlB1 PRO 178 HD2 0.04 0.23 -0.11 -0.04 3.68 3.80 1xvlB1 PRO 178 HD3 0.05 0.29 -0.61 -0.04 3.65 3.34 1xvlB1 ASP 179 H 0.05 0.14 -0.47 -0.55 8.40 7.57 1xvlB1 ASP 179 HA 0.02 0.09 0.43 -0.75 4.63 4.41 1xvlB1 ASP 179 HB2 0.02 0.01 0.02 -0.04 2.71 2.72 1xvlB1 ASP 179 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 1xvlB1 ASN 180 H 0.02 0.40 -0.21 -0.55 8.53 8.20 1xvlB1 ASN 180 HA 0.08 0.16 0.83 -0.75 4.76 5.08 1xvlB1 ASN 180 HB2 -0.31 0.13 0.07 -0.04 2.88 2.72 1xvlB1 ASN 180 HB3 -0.32 -0.10 0.19 -0.04 2.79 2.51 1xvlB1 ASN 180 HD21 -0.06 0.05 -0.02 -0.04 7.03 6.96 1xvlB1 ASN 180 HD22 -0.03 0.04 0.01 -0.04 7.74 7.72 1xvlB1 ALA 181 H 0.03 0.34 -0.48 -0.55 8.40 7.74 1xvlB1 ALA 181 HA 0.25 0.00 0.26 -0.75 4.34 4.11 1xvlB1 ALA 181 HB3 0.08 0.02 0.15 -0.04 1.41 1.61 1xvlB1 LYS 182 H -0.08 0.09 -0.66 -0.55 8.42 7.21 1xvlB1 LYS 182 HA -0.06 0.08 0.49 -0.75 4.32 4.07 1xvlB1 TYR 183 H -0.27 0.17 0.05 -0.55 8.29 7.69 1xvlB1 TYR 183 HA -0.06 -0.01 0.40 -0.75 4.56 4.13 1xvlB1 TYR 183 HB2 -0.41 0.09 0.17 -0.04 3.06 2.87 1xvlB1 TYR 183 HB3 -0.13 0.01 0.02 -0.04 2.98 2.85 1xvlB1 TYR 183 HD2 -0.14 0.01 0.13 -0.04 7.15 7.10 1xvlB1 TYR 183 HE2 -0.06 0.02 0.04 -0.04 6.85 6.81 1xvlB1 TYR 184 H -0.25 0.32 -0.23 -0.55 8.29 7.58 1xvlB1 TYR 184 HA 0.14 0.31 0.37 -0.75 4.56 4.63 1xvlB1 TYR 184 HB2 0.13 -0.01 0.05 -0.04 3.06 3.18 1xvlB1 TYR 184 HB3 0.20 -0.03 -0.04 -0.04 2.98 3.07 1xvlB1 TYR 184 HD2 0.15 0.08 -0.19 -0.04 7.15 7.14 1xvlB1 TYR 184 HE2 -0.05 0.10 -0.02 -0.04 6.85 6.84 1xvlB1 ASN 185 H 0.20 0.37 -0.06 -0.55 8.53 8.50 1xvlB1 ASN 185 HA 0.10 -0.06 0.32 -0.75 4.76 4.37 1xvlB1 ASN 185 HB2 0.05 0.17 0.22 -0.04 2.88 3.27 1xvlB1 ASN 185 HB3 0.04 -0.07 -0.01 -0.04 2.79 2.72 1xvlB1 ASN 185 HD21 0.07 -0.11 0.03 -0.04 7.03 6.98 1xvlB1 ASN 185 HD22 0.05 0.15 0.06 -0.04 7.74 7.96 1xvlB1 ALA 186 H 0.04 0.65 -0.23 -0.55 8.40 8.32 1xvlB1 ALA 186 HA 0.03 -0.05 0.48 -0.75 4.34 4.04 1xvlB1 ALA 186 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1xvlB1 ASN 187 H 0.11 0.79 0.15 -0.55 8.53 9.03 1xvlB1 ASN 187 HA 0.08 -0.12 0.45 -0.75 4.76 4.42 1xvlB1 ASN 187 HB2 0.14 0.23 0.35 -0.04 2.88 3.56 1xvlB1 ASN 187 HB3 0.06 0.09 0.22 -0.04 2.79 3.12 1xvlB1 ASN 187 HD21 0.13 -0.23 -0.16 -0.04 7.03 6.73 1xvlB1 ASN 187 HD22 0.21 0.34 -0.17 -0.04 7.74 8.08 1xvlB1 ALA 188 H 0.10 0.63 -0.14 -0.55 8.40 8.44 1xvlB1 ALA 188 HA 0.13 -0.05 0.35 -0.75 4.34 4.01 1xvlB1 ALA 188 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 1xvlB1 ALA 189 H 0.08 0.55 -0.25 -0.55 8.40 8.22 1xvlB1 ALA 189 HA 0.06 -0.02 0.48 -0.75 4.34 4.10 1xvlB1 ALA 189 HB3 0.04 0.05 0.17 -0.04 1.41 1.63 1xvlB1 VAL 190 H 0.08 0.47 0.11 -0.55 8.24 8.35 1xvlB1 VAL 190 HA 0.05 -0.01 0.43 -0.75 4.13 3.85 1xvlB1 VAL 190 HB 0.09 0.13 0.17 -0.04 2.12 2.47 1xvlB1 VAL 190 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.87 1xvlB1 VAL 190 HG23 0.05 0.00 0.06 -0.04 0.95 1.02 1xvlB1 TYR 191 H 0.21 0.68 -0.25 -0.55 8.29 8.38 1xvlB1 TYR 191 HA 0.03 -0.03 0.43 -0.75 4.56 4.24 1xvlB1 TYR 191 HB2 0.04 0.19 0.04 -0.04 3.06 3.30 1xvlB1 TYR 191 HB3 0.04 0.12 0.08 -0.04 2.98 3.17 1xvlB1 TYR 191 HD2 0.04 0.03 -0.02 -0.04 7.15 7.16 1xvlB1 TYR 191 HE2 0.07 -0.06 -0.01 -0.04 6.85 6.82 1xvlB1 SER 192 H 0.12 0.69 -0.01 -0.55 8.46 8.71 1xvlB1 SER 192 HA -0.05 -0.04 0.46 -0.75 4.49 4.10 1xvlB1 SER 192 HB2 0.03 0.11 0.19 -0.04 3.95 4.24 1xvlB1 SER 192 HB3 0.02 -0.09 0.08 -0.04 3.93 3.90 1xvlB1 GLU 193 H 0.02 0.62 -0.17 -0.55 8.60 8.52 1xvlB1 GLU 193 HA -0.01 -0.00 0.37 -0.75 4.29 3.90 1xvlB1 GLU 193 HB2 0.02 0.24 0.15 -0.04 2.09 2.46 1xvlB1 GLU 193 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 1xvlB1 GLU 193 HG2 0.01 -0.06 0.03 -0.04 2.34 2.29 1xvlB1 GLU 193 HG3 0.02 0.26 0.04 -0.04 2.34 2.62 1xvlB1 GLN 194 H -0.04 0.43 -0.27 -0.55 8.47 8.04 1xvlB1 GLN 194 HA -0.04 0.02 0.56 -0.75 4.36 4.14 1xvlB1 GLN 194 HB2 -0.13 0.19 0.19 -0.04 2.15 2.36 1xvlB1 GLN 194 HB3 -0.07 -0.12 0.08 -0.04 2.02 1.88 1xvlB1 GLN 194 HG2 0.01 -0.06 0.05 -0.04 2.40 2.35 1xvlB1 GLN 194 HG3 0.02 0.31 0.13 -0.04 2.39 2.81 1xvlB1 GLN 194 HE21 0.07 -0.02 -0.01 -0.04 6.97 6.97 1xvlB1 GLN 194 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1xvlB1 LEU 195 H -0.18 0.51 -0.10 -0.55 8.37 8.05 1xvlB1 LEU 195 HA -0.17 -0.02 0.54 -0.75 4.35 3.95 1xvlB1 LEU 195 HB2 -0.14 0.16 0.21 -0.04 1.64 1.82 1xvlB1 LEU 195 HB3 -0.09 -0.03 -0.04 -0.04 1.64 1.44 1xvlB1 LEU 195 HG -0.57 0.06 -0.01 -0.04 1.64 1.08 1xvlB1 LEU 195 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1xvlB1 LEU 195 HD23 -0.20 -0.04 -0.02 -0.04 0.89 0.59 1xvlB1 LYS 196 H -0.05 0.78 0.01 -0.55 8.42 8.60 1xvlB1 LYS 196 HA -0.01 0.00 0.41 -0.75 4.32 3.97 1xvlB1 LYS 196 HB2 -0.02 0.10 0.11 -0.04 1.87 2.03 1xvlB1 LYS 196 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1xvlB1 LYS 196 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 1xvlB1 LYS 196 HG3 -0.01 0.11 -0.02 -0.04 1.46 1.49 1xvlB1 LYS 196 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 1xvlB1 LYS 196 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1xvlB1 LYS 196 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xvlB1 LYS 196 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xvlB1 ALA 197 H -0.04 0.22 -0.67 -0.55 8.40 7.36 1xvlB1 ALA 197 HA -0.02 0.11 0.70 -0.75 4.34 4.37 1xvlB1 ALA 197 HB3 -0.03 0.05 0.14 -0.04 1.41 1.53 1xvlB1 ILE 198 H -0.06 0.62 0.13 -0.55 8.25 8.39 1xvlB1 ILE 198 HA -0.06 0.00 0.38 -0.75 4.18 3.75 1xvlB1 ILE 198 HB -0.10 -0.04 0.10 -0.04 1.89 1.81 1xvlB1 ILE 198 HG12 -0.18 -0.10 0.07 -0.04 1.49 1.24 1xvlB1 ILE 198 HG13 -0.10 0.13 0.30 -0.04 1.21 1.50 1xvlB1 ILE 198 HG23 -0.08 0.05 0.12 -0.04 0.93 0.98 1xvlB1 ILE 198 HD13 -0.10 -0.01 -0.24 -0.04 0.88 0.49 1xvlB1 ASP 199 H -0.02 0.28 -0.78 -0.55 8.40 7.33 1xvlB1 ASP 199 HA 0.08 0.04 0.49 -0.75 4.63 4.48 1xvlB1 ASP 199 HB2 0.04 0.03 0.06 -0.04 2.71 2.79 1xvlB1 ASP 199 HB3 0.03 0.15 0.02 -0.04 2.70 2.86 1xvlB1 ARG 200 H -0.00 0.41 -0.07 -0.55 8.46 8.25 1xvlB1 ARG 200 HA 0.01 0.05 0.50 -0.75 4.34 4.14 1xvlB1 ARG 200 HB2 -0.01 0.17 0.23 -0.04 1.90 2.25 1xvlB1 ARG 200 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.75 1xvlB1 ARG 200 HG2 0.01 -0.04 0.08 -0.04 1.67 1.69 1xvlB1 ARG 200 HG3 0.01 0.15 0.18 -0.04 1.67 1.97 1xvlB1 ARG 200 HD2 -0.00 -0.03 0.05 -0.04 3.22 3.19 1xvlB1 ARG 200 HD3 0.00 -0.03 0.05 -0.04 3.22 3.21 1xvlB1 GLN 201 H -0.04 0.39 -0.15 -0.55 8.47 8.13 1xvlB1 GLN 201 HA -0.05 0.09 0.47 -0.75 4.36 4.11 1xvlB1 GLN 201 HB2 -0.04 -0.02 0.01 -0.04 2.15 2.06 1xvlB1 GLN 201 HB3 -0.06 0.03 0.04 -0.04 2.02 1.98 1xvlB1 GLN 201 HG2 -0.06 0.03 -0.04 -0.04 2.40 2.29 1xvlB1 GLN 201 HG3 -0.04 0.02 0.04 -0.04 2.39 2.37 1xvlB1 GLN 201 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.86 1xvlB1 GLN 201 HE22 -0.03 0.04 -0.00 -0.04 7.69 7.65 1xvlB1 LEU 202 H -0.11 0.32 -0.49 -0.55 8.37 7.54 1xvlB1 LEU 202 HA -0.20 0.05 0.54 -0.75 4.35 3.98 1xvlB1 LEU 202 HB2 -0.13 0.20 0.27 -0.04 1.64 1.93 1xvlB1 LEU 202 HB3 -0.60 0.00 -0.05 -0.04 1.64 0.96 1xvlB1 LEU 202 HG -0.16 -0.01 0.02 -0.04 1.64 1.44 1xvlB1 LEU 202 HD13 -0.08 -0.02 -0.32 -0.04 0.93 0.47 1xvlB1 LEU 202 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 1xvlB1 GLY 203 H -0.17 0.28 -0.26 -0.55 8.43 7.73 1xvlB1 GLY 203 HA2 -0.37 0.12 0.74 -0.51 4.01 4.00 1xvlB1 GLY 203 HA3 -0.08 0.08 0.35 -0.51 4.01 3.84 1xvlB1 ALA 204 H -0.08 0.66 -0.01 -0.55 8.40 8.42 1xvlB1 ALA 204 HA -0.04 0.04 0.45 -0.75 4.34 4.03 1xvlB1 ALA 204 HB3 -0.04 -0.01 0.17 -0.04 1.41 1.49 1xvlB1 ASP 205 H -0.11 0.22 -1.11 -0.55 8.40 6.85 1xvlB1 ASP 205 HA -0.06 0.13 0.72 -0.75 4.63 4.67 1xvlB1 ASP 205 HB2 -0.13 0.06 -0.14 -0.04 2.71 2.46 1xvlB1 ASP 205 HB3 -0.09 0.05 -0.07 -0.04 2.70 2.55 1xvlB1 LEU 206 H -0.14 0.27 0.12 -0.55 8.37 8.07 1xvlB1 LEU 206 HA -0.05 0.11 0.69 -0.75 4.35 4.35 1xvlB1 LEU 206 HB2 -0.12 0.07 0.17 -0.04 1.64 1.73 1xvlB1 LEU 206 HB3 -0.03 0.05 0.14 -0.04 1.64 1.77 1xvlB1 LEU 206 HG -0.15 -0.01 0.08 -0.04 1.64 1.52 1xvlB1 LEU 206 HD13 -0.17 0.00 0.03 -0.04 0.93 0.76 1xvlB1 LEU 206 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1xvlB1 GLU 207 H -0.05 0.18 -0.04 -0.55 8.60 8.15 1xvlB1 GLU 207 HA 0.00 0.21 0.67 -0.75 4.29 4.42 1xvlB1 GLN 208 H -0.03 0.05 -0.47 -0.55 8.47 7.48 1xvlB1 GLN 208 HA -0.01 0.03 0.45 -0.75 4.36 4.08 1xvlB1 GLN 208 HB2 -0.02 0.29 0.06 -0.04 2.15 2.44 1xvlB1 GLN 208 HB3 -0.01 -0.04 -0.03 -0.04 2.02 1.90 1xvlB1 GLN 208 HG2 -0.02 -0.04 -0.05 -0.04 2.40 2.26 1xvlB1 GLN 208 HG3 -0.02 -0.10 -0.19 -0.04 2.39 2.03 1xvlB1 GLN 208 HE21 -0.03 -0.04 0.09 -0.04 6.97 6.95 1xvlB1 GLN 208 HE22 -0.03 0.03 -0.26 -0.04 7.69 7.39 1xvlB1 VAL 209 H -0.01 0.06 -0.27 -0.55 8.24 7.47 1xvlB1 VAL 209 HA 0.01 0.07 0.51 -0.75 4.13 3.96 1xvlB1 VAL 209 HB 0.01 -0.07 0.08 -0.04 2.12 2.09 1xvlB1 VAL 209 HG13 -0.00 -0.04 0.08 -0.04 0.97 0.97 1xvlB1 VAL 209 HG23 0.04 0.04 -0.21 -0.04 0.95 0.77 1xvlB1 PRO 210 HA 0.01 0.07 0.35 -0.51 4.44 4.36 1xvlB1 PRO 210 HB2 0.02 -0.12 -0.02 -0.04 2.28 2.12 1xvlB1 PRO 210 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1xvlB1 PRO 210 HG2 0.04 -0.05 -0.02 -0.04 2.03 1.95 1xvlB1 PRO 210 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1xvlB1 PRO 210 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 1xvlB1 PRO 210 HD3 0.01 0.18 0.22 -0.04 3.65 4.01 1xvlB1 ALA 211 H 0.01 0.07 0.14 -0.55 8.40 8.07 1xvlB1 ALA 211 HA -0.00 0.21 0.38 -0.75 4.34 4.18 1xvlB1 ALA 211 HB3 0.00 -0.02 0.14 -0.04 1.41 1.49 1xvlB1 ASN 212 H 0.04 0.03 -0.04 -0.55 8.53 8.01 1xvlB1 ASN 212 HA 0.06 0.12 0.43 -0.75 4.76 4.62 1xvlB1 ASN 212 HB2 0.06 -0.06 0.09 -0.04 2.88 2.93 1xvlB1 ASN 212 HB3 0.07 -0.01 0.00 -0.04 2.79 2.81 1xvlB1 ASN 212 HD21 0.07 0.03 -0.00 -0.04 7.03 7.09 1xvlB1 ASN 212 HD22 0.07 -0.01 -0.09 -0.04 7.74 7.66 1xvlB1 GLN 213 H 0.08 0.28 -0.78 -0.55 8.47 7.49 1xvlB1 GLN 213 HA 0.30 0.26 0.94 -0.75 4.36 5.11 1xvlB1 GLN 213 HB2 0.06 -0.04 -0.00 -0.04 2.15 2.13 1xvlB1 GLN 213 HB3 0.08 0.02 0.19 -0.04 2.02 2.27 1xvlB1 GLN 213 HG2 0.06 0.14 -0.00 -0.04 2.40 2.56 1xvlB1 GLN 213 HG3 0.05 -0.15 -0.13 -0.04 2.39 2.12 1xvlB1 GLN 213 HE21 -0.00 -0.01 0.12 -0.04 6.97 7.03 1xvlB1 GLN 213 HE22 -0.00 0.14 0.12 -0.04 7.69 7.91 1xvlB1 ARG 214 H 0.02 0.32 -0.34 -0.55 8.46 7.91 1xvlB1 ARG 214 HA 0.05 0.10 0.72 -0.75 4.34 4.45 1xvlB1 ARG 214 HB2 -0.10 0.19 0.26 -0.04 1.90 2.21 1xvlB1 ARG 214 HB3 -0.05 -0.25 0.10 -0.04 1.80 1.56 1xvlB1 ARG 214 HG2 0.00 -0.06 -0.06 -0.04 1.67 1.51 1xvlB1 ARG 214 HG3 0.01 0.24 -0.23 -0.04 1.67 1.66 1xvlB1 ARG 214 HD2 -0.02 0.01 0.08 -0.04 3.22 3.25 1xvlB1 ARG 214 HD3 -0.00 -0.08 -0.17 -0.04 3.22 2.92 1xvlB1 PHE 215 H 0.25 0.38 -0.14 -0.55 8.34 8.28 1xvlB1 PHE 215 HA 0.01 0.28 1.07 -0.75 4.62 5.22 1xvlB1 PHE 215 HB2 0.00 0.06 0.08 -0.04 3.15 3.25 1xvlB1 PHE 215 HB3 0.00 -0.06 -0.04 -0.04 3.06 2.93 1xvlB1 PHE 215 HD2 -0.00 -0.07 -0.28 -0.04 7.28 6.89 1xvlB1 PHE 215 HE2 -0.01 0.32 0.01 -0.04 7.38 7.66 1xvlB1 PHE 215 HZ -0.00 -0.07 -0.01 -0.04 7.32 7.20 1xvlB1 LEU 216 H 0.01 0.22 -0.04 -0.55 8.37 8.01 1xvlB1 LEU 216 HA 0.06 0.14 0.65 -0.75 4.35 4.44 1xvlB1 LEU 216 HB2 -0.03 0.03 -0.03 -0.04 1.64 1.58 1xvlB1 LEU 216 HB3 -0.02 -0.08 0.05 -0.04 1.64 1.56 1xvlB1 LEU 216 HG -0.24 0.06 -0.05 -0.04 1.64 1.36 1xvlB1 LEU 216 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.68 1xvlB1 LEU 216 HD23 -0.46 -0.02 -0.34 -0.04 0.89 0.02 1xvlB1 VAL 217 H 0.14 0.39 0.14 -0.55 8.24 8.36 1xvlB1 VAL 217 HA 0.07 0.24 0.94 -0.75 4.13 4.64 1xvlB1 VAL 217 HB 0.08 0.02 0.02 -0.04 2.12 2.20 1xvlB1 VAL 217 HG13 0.06 0.02 0.20 -0.04 0.97 1.20 1xvlB1 VAL 217 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.80 1xvlB1 SER 218 H 0.04 0.54 0.32 -0.55 8.46 8.81 1xvlB1 SER 218 HA 0.05 0.44 0.69 -0.75 4.49 4.92 1xvlB1 SER 218 HB2 -0.04 -0.36 0.02 -0.04 3.95 3.53 1xvlB1 SER 218 HB3 -0.18 0.10 -0.37 -0.04 3.93 3.44 1xvlB1 CYS 219 H -0.12 0.02 0.15 -0.55 8.50 8.00 1xvlB1 CYS 219 HA -0.57 0.13 0.78 -0.75 4.58 4.17 1xvlB1 CYS 219 HB2 -0.21 -0.19 0.27 -0.04 2.97 2.80 1xvlB1 CYS 219 HB3 -1.07 -0.01 0.03 -0.04 2.97 1.88 1xvlB1 GLU 220 H -0.38 0.03 0.12 -0.55 8.60 7.82 1xvlB1 GLU 220 HA -1.11 0.45 0.89 -0.75 4.29 3.77 1xvlB1 GLU 220 HB2 -0.11 -0.01 0.03 -0.04 2.09 1.96 1xvlB1 GLU 220 HB3 -0.24 -0.07 0.06 -0.04 1.99 1.71 1xvlB1 GLU 220 HG2 -0.32 -0.02 0.00 -0.04 2.34 1.96 1xvlB1 GLU 220 HG3 -0.03 0.05 -0.14 -0.04 2.34 2.18 1xvlB1 GLY 221 H -0.54 0.40 0.17 -0.55 8.43 7.92 1xvlB1 GLY 221 HA2 -0.46 0.11 0.26 -0.51 4.01 3.41 1xvlB1 GLY 221 HA3 -0.85 0.13 0.35 -0.51 4.01 3.13 1xvlB1 ALA 222 H -0.51 -0.03 -0.66 -0.55 8.40 6.65 1xvlB1 ALA 222 HA -0.83 -0.03 0.25 -0.75 4.34 2.98 1xvlB1 ALA 222 HB3 -0.83 -0.00 0.01 -0.04 1.41 0.55 1xvlB1 PHE 223 H -0.02 0.77 -0.03 -0.55 8.34 8.50 1xvlB1 PHE 223 HA -0.07 0.13 0.94 -0.75 4.62 4.87 1xvlB1 PHE 223 HB2 -0.06 0.12 -0.02 -0.04 3.15 3.15 1xvlB1 PHE 223 HB3 -0.04 0.00 0.11 -0.04 3.06 3.09 1xvlB1 PHE 223 HD2 -0.08 0.11 -0.14 -0.04 7.28 7.12 1xvlB1 PHE 223 HE2 -0.05 -0.01 -0.12 -0.04 7.38 7.16 1xvlB1 PHE 223 HZ -0.02 -0.13 -0.28 -0.04 7.32 6.85 1xvlB1 SER 224 H -0.09 0.19 -0.06 -0.55 8.46 7.95 1xvlB1 SER 224 HA -0.06 0.10 0.32 -0.75 4.49 4.11 1xvlB1 SER 224 HB2 -0.40 -0.03 -0.11 -0.04 3.95 3.38 1xvlB1 SER 224 HB3 -0.20 0.09 0.02 -0.04 3.93 3.79 1xvlB1 TYR 225 H 0.10 0.07 -0.31 -0.55 8.29 7.59 1xvlB1 TYR 225 HA -0.06 0.14 0.49 -0.75 4.56 4.37 1xvlB1 TYR 225 HB2 -0.13 -0.03 -0.07 -0.04 3.06 2.79 1xvlB1 TYR 225 HB3 -0.07 0.02 -0.13 -0.04 2.98 2.76 1xvlB1 TYR 225 HD2 -0.11 0.03 -0.14 -0.04 7.15 6.90 1xvlB1 TYR 225 HE2 -0.05 0.03 -0.24 -0.04 6.85 6.55 1xvlB1 LEU 226 H 0.11 0.07 -0.12 -0.55 8.37 7.88 1xvlB1 LEU 226 HA 0.10 0.02 0.38 -0.75 4.35 4.10 1xvlB1 LEU 226 HB2 0.15 0.28 0.24 -0.04 1.64 2.27 1xvlB1 LEU 226 HB3 0.20 -0.09 0.12 -0.04 1.64 1.83 1xvlB1 LEU 226 HG 0.21 0.04 -0.31 -0.04 1.64 1.53 1xvlB1 LEU 226 HD13 0.31 -0.00 0.03 -0.04 0.93 1.22 1xvlB1 LEU 226 HD23 0.19 -0.01 -0.03 -0.04 0.89 0.99 1xvlB1 ALA 227 H 0.08 0.55 -0.33 -0.55 8.40 8.16 1xvlB1 ALA 227 HA 0.06 -0.01 0.34 -0.75 4.34 3.98 1xvlB1 ALA 227 HB3 0.01 0.01 -0.07 -0.04 1.41 1.33 1xvlB1 ARG 228 H -0.06 0.50 -0.07 -0.55 8.46 8.28 1xvlB1 ARG 228 HA -0.07 0.03 0.40 -0.75 4.34 3.95 1xvlB1 ARG 228 HB2 -0.12 0.06 0.22 -0.04 1.90 2.02 1xvlB1 ARG 228 HB3 -0.10 0.01 0.24 -0.04 1.80 1.91 1xvlB1 ARG 228 HG2 -0.07 -0.00 0.06 -0.04 1.67 1.61 1xvlB1 ARG 228 HG3 -0.09 -0.05 0.02 -0.04 1.67 1.50 1xvlB1 ARG 228 HD2 -0.09 0.09 -0.42 -0.04 3.22 2.75 1xvlB1 ARG 228 HD3 -0.07 -0.02 -0.14 -0.04 3.22 2.96 1xvlB1 ASP 229 H -0.13 0.74 -0.14 -0.55 8.40 8.32 1xvlB1 ASP 229 HA -0.27 -0.06 0.31 -0.75 4.63 3.87 1xvlB1 ASP 229 HB2 -0.32 0.11 0.09 -0.04 2.71 2.54 1xvlB1 ASP 229 HB3 -1.38 0.01 -0.03 -0.04 2.70 1.26 1xvlB1 TYR 230 H -0.08 0.51 -0.36 -0.55 8.29 7.81 1xvlB1 TYR 230 HA -0.01 0.17 1.06 -0.75 4.56 5.02 1xvlB1 TYR 230 HB2 -0.02 0.02 0.08 -0.04 3.06 3.10 1xvlB1 TYR 230 HB3 -0.02 -0.03 0.17 -0.04 2.98 3.06 1xvlB1 TYR 230 HD2 -0.01 0.09 0.03 -0.04 7.15 7.22 1xvlB1 TYR 230 HE2 -0.01 -0.06 -0.01 -0.04 6.85 6.73 1xvlB1 GLY 231 H -0.01 0.36 0.13 -0.55 8.43 8.36 1xvlB1 GLY 231 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.81 1xvlB1 GLY 231 HA3 0.00 0.09 0.67 -0.51 4.01 4.26 1xvlB1 MET 232 H 0.02 0.17 -0.06 -0.55 8.47 8.05 1xvlB1 MET 232 HA -0.08 0.24 0.58 -0.75 4.52 4.50 1xvlB1 MET 232 HB2 0.00 -0.16 -0.01 -0.04 2.15 1.94 1xvlB1 MET 232 HB3 -0.03 -0.12 -0.03 -0.04 2.03 1.81 1xvlB1 MET 232 HG2 0.01 0.13 -0.09 -0.04 2.63 2.65 1xvlB1 MET 232 HG3 0.08 0.03 -0.05 -0.04 2.56 2.58 1xvlB1 MET 232 HE3 -0.01 0.00 -0.16 -0.04 2.10 1.90 1xvlB1 GLU 233 H -0.20 0.42 0.27 -0.55 8.60 8.54 1xvlB1 GLU 233 HA -0.13 0.05 0.80 -0.75 4.29 4.25 1xvlB1 GLU 233 HB2 -0.41 0.08 -0.09 -0.04 2.09 1.64 1xvlB1 GLU 233 HB3 -0.92 0.06 0.11 -0.04 1.99 1.19 1xvlB1 GLU 233 HG2 -0.23 0.00 -0.15 -0.04 2.34 1.92 1xvlB1 GLU 233 HG3 -0.12 -0.04 -0.06 -0.04 2.34 2.09 1xvlB1 GLU 234 H -0.01 0.11 0.06 -0.55 8.60 8.21 1xvlB1 GLU 234 HA 0.06 0.33 0.74 -0.75 4.29 4.66 1xvlB1 GLU 234 HB2 0.21 -0.04 -0.09 -0.04 2.09 2.13 1xvlB1 GLU 234 HB3 0.08 -0.02 -0.06 -0.04 1.99 1.95 1xvlB1 GLU 234 HG2 0.06 0.03 0.07 -0.04 2.34 2.46 1xvlB1 GLU 234 HG3 0.18 0.02 -0.04 -0.04 2.34 2.46 1xvlB1 ILE 235 H 0.10 0.48 0.09 -0.55 8.25 8.36 1xvlB1 ILE 235 HA -0.05 0.13 0.63 -0.75 4.18 4.14 1xvlB1 ILE 235 HB 0.08 -0.08 0.10 -0.04 1.89 1.94 1xvlB1 ILE 235 HG12 0.16 0.05 -0.20 -0.04 1.49 1.47 1xvlB1 ILE 235 HG13 0.23 -0.01 -0.51 -0.04 1.21 0.88 1xvlB1 ILE 235 HG23 0.00 0.01 -0.15 -0.04 0.93 0.75 1xvlB1 ILE 235 HD13 0.25 0.03 -0.16 -0.04 0.88 0.96 1xvlB1 TYR 236 H -0.45 0.24 -0.05 -0.55 8.29 7.47 1xvlB1 TYR 236 HA -0.08 0.32 0.92 -0.75 4.56 4.97 1xvlB1 TYR 236 HB2 -0.22 0.02 -0.51 -0.04 3.06 2.31 1xvlB1 TYR 236 HB3 -0.08 -0.01 -0.41 -0.04 2.98 2.44 1xvlB1 TYR 236 HD2 -0.03 -0.01 -0.61 -0.04 7.15 6.46 1xvlB1 TYR 236 HE2 0.02 0.01 -0.13 -0.04 6.85 6.71 1xvlB1 MET 237 H -0.06 0.54 0.26 -0.55 8.47 8.66 1xvlB1 MET 237 HA 0.14 0.09 0.36 -0.75 4.52 4.36 1xvlB1 MET 237 HB2 -0.12 0.03 0.33 -0.04 2.15 2.36 1xvlB1 MET 237 HB3 0.66 -0.10 -0.02 -0.04 2.03 2.53 1xvlB1 MET 237 HG2 0.20 0.08 -0.04 -0.04 2.63 2.83 1xvlB1 MET 237 HG3 0.17 0.04 -0.05 -0.04 2.56 2.68 1xvlB1 MET 237 HE3 0.37 0.02 -0.32 -0.04 2.10 2.13 1xvlB1 TRP 238 H -0.27 0.64 0.12 -0.55 7.97 7.91 1xvlB1 TRP 238 HA 0.22 0.24 0.76 -0.75 4.62 5.08 1xvlB1 TRP 238 HB2 0.12 -0.01 0.02 -0.04 3.23 3.32 1xvlB1 TRP 238 HB3 0.17 -0.01 -0.14 -0.04 3.23 3.21 1xvlB1 TRP 238 HD1 0.01 -0.08 -0.54 -0.04 7.22 6.57 1xvlB1 TRP 238 HE1 -0.06 -0.13 -0.14 -0.04 10.20 9.84 1xvlB1 TRP 238 HE3 0.19 0.01 -0.14 -0.04 7.59 7.61 1xvlB1 TRP 238 HZ2 -0.03 -0.08 -0.07 -0.04 7.44 7.21 1xvlB1 TRP 238 HZ3 -0.13 0.01 -0.05 -0.04 7.13 6.93 1xvlB1 TRP 238 HH2 -0.11 0.10 -0.01 -0.04 7.19 7.12 1xvlB1 PRO 239 HA -0.50 0.03 0.50 -0.51 4.44 3.96 1xvlB1 PRO 239 HB2 0.10 0.01 -0.08 -0.04 2.28 2.27 1xvlB1 PRO 239 HB3 0.32 0.09 0.01 -0.04 2.02 2.39 1xvlB1 PRO 239 HG2 0.22 -0.06 0.13 -0.04 2.03 2.27 1xvlB1 PRO 239 HG3 0.21 0.13 0.04 -0.04 2.03 2.36 1xvlB1 PRO 239 HD2 0.41 0.07 0.18 -0.04 3.68 4.30 1xvlB1 PRO 239 HD3 0.36 0.25 0.15 -0.04 3.65 4.38 1xvlB1 ILE 240 H 0.29 0.28 -0.03 -0.55 8.25 8.25 1xvlB1 ILE 240 HA 0.14 -0.06 0.60 -0.75 4.18 4.11 1xvlB1 ILE 240 HB 0.12 0.04 -0.27 -0.04 1.89 1.74 1xvlB1 ILE 240 HG12 0.35 -0.15 0.12 -0.04 1.49 1.77 1xvlB1 ILE 240 HG13 0.20 0.10 -0.03 -0.04 1.21 1.44 1xvlB1 ILE 240 HG23 0.13 0.03 -0.09 -0.04 0.93 0.97 1xvlB1 ILE 240 HD13 0.28 0.02 -0.09 -0.04 0.88 1.05 1xvlB1 ASN 241 H -0.04 0.02 0.10 -0.55 8.53 8.06 1xvlB1 ASN 241 HA 0.00 0.00 0.37 -0.75 4.76 4.38 1xvlB1 ASN 241 HB2 -0.99 -0.03 0.17 -0.04 2.88 1.99 1xvlB1 ASN 241 HB3 -0.13 0.07 0.02 -0.04 2.79 2.71 1xvlB1 ASN 241 HD21 0.14 -0.03 -0.01 -0.04 7.03 7.10 1xvlB1 ASN 241 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 1xvlB1 ALA 242 H -0.11 0.17 0.22 -0.55 8.40 8.14 1xvlB1 ALA 242 HA 0.05 0.17 0.63 -0.75 4.34 4.43 1xvlB1 ALA 242 HB3 0.04 -0.00 0.09 -0.04 1.41 1.49 1xvlB1 GLU 243 H 0.02 0.13 0.17 -0.55 8.60 8.38 1xvlB1 GLU 243 HA -0.01 0.13 0.56 -0.75 4.29 4.21 1xvlB1 GLU 243 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 1xvlB1 GLU 243 HB3 0.01 -0.05 0.16 -0.04 1.99 2.07 1xvlB1 GLU 243 HG2 -0.00 0.00 -0.12 -0.04 2.34 2.17 1xvlB1 GLU 243 HG3 0.01 0.03 0.01 -0.04 2.34 2.34 1xvlB1 GLN 244 H -0.01 0.01 0.03 -0.55 8.47 7.96 1xvlB1 GLN 244 HA -0.02 0.04 0.35 -0.75 4.36 3.99 1xvlB1 GLN 244 HB2 -0.02 -0.03 0.05 -0.04 2.15 2.11 1xvlB1 GLN 244 HB3 -0.01 -0.00 0.01 -0.04 2.02 1.98 1xvlB1 GLN 244 HG2 0.00 0.02 0.08 -0.04 2.40 2.46 1xvlB1 GLN 244 HG3 0.02 -0.00 0.09 -0.04 2.39 2.45 1xvlB1 GLN 244 HE21 0.01 0.04 0.02 -0.04 6.97 6.99 1xvlB1 GLN 244 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1xvlB1 GLN 245 H -0.02 0.12 0.09 -0.55 8.47 8.12 1xvlB1 GLN 245 HA -0.02 0.21 0.82 -0.75 4.36 4.61 1xvlB1 GLN 245 HB2 0.01 -0.03 0.18 -0.04 2.15 2.27 1xvlB1 GLN 245 HB3 0.10 0.01 0.22 -0.04 2.02 2.31 1xvlB1 GLN 245 HG2 -0.01 0.06 0.04 -0.04 2.40 2.44 1xvlB1 GLN 245 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 1xvlB1 GLN 245 HE21 -0.06 -0.08 0.02 -0.04 6.97 6.80 1xvlB1 GLN 245 HE22 -0.04 0.22 0.00 -0.04 7.69 7.84 1xvlB1 PHE 246 H -0.04 0.26 -0.47 -0.55 8.34 7.54 1xvlB1 PHE 246 HA -0.08 -0.09 0.31 -0.75 4.62 4.01 1xvlB1 PHE 246 HB2 -0.02 0.04 -0.07 -0.04 3.15 3.06 1xvlB1 PHE 246 HB3 -0.58 -0.03 -0.08 -0.04 3.06 2.33 1xvlB1 PHE 246 HD2 0.03 0.01 -0.43 -0.04 7.28 6.85 1xvlB1 PHE 246 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1xvlB1 PHE 246 HZ 0.00 -0.00 -0.12 -0.04 7.32 7.17 1xvlB1 THR 247 H -0.02 0.06 0.05 -0.55 8.28 7.83 1xvlB1 THR 247 HA -0.24 0.27 0.44 -0.75 4.39 4.11 1xvlB1 THR 247 HB -0.06 -0.01 0.16 -0.04 4.32 4.37 1xvlB1 THR 247 HG23 -0.03 0.02 0.01 -0.04 1.22 1.19 1xvlB1 PRO 248 HA -0.12 0.14 0.58 -0.51 4.44 4.52 1xvlB1 PRO 248 HB2 -0.06 0.03 0.03 -0.04 2.28 2.24 1xvlB1 PRO 248 HB3 -0.07 0.09 0.12 -0.04 2.02 2.11 1xvlB1 PRO 248 HG2 -0.10 0.07 0.10 -0.04 2.03 2.07 1xvlB1 PRO 248 HG3 -0.17 0.11 0.10 -0.04 2.03 2.03 1xvlB1 PRO 248 HD2 -0.10 0.07 0.24 -0.04 3.68 3.86 1xvlB1 PRO 248 HD3 -0.19 0.22 0.23 -0.04 3.65 3.86 1xvlB1 LYS 249 H -0.05 0.13 -0.09 -0.55 8.42 7.85 1xvlB1 LYS 249 HA -0.01 0.14 0.50 -0.75 4.32 4.20 1xvlB1 GLN 250 H 0.00 0.08 -0.43 -0.55 8.47 7.58 1xvlB1 GLN 250 HA 0.05 0.16 0.68 -0.75 4.36 4.49 1xvlB1 GLN 250 HB2 0.13 0.03 0.05 -0.04 2.15 2.31 1xvlB1 GLN 250 HB3 0.17 0.37 0.10 -0.04 2.02 2.63 1xvlB1 GLN 250 HG2 0.08 0.05 0.02 -0.04 2.40 2.50 1xvlB1 GLN 250 HG3 0.07 -0.18 0.02 -0.04 2.39 2.26 1xvlB1 GLN 250 HE21 0.23 -0.11 0.11 -0.04 6.97 7.15 1xvlB1 GLN 250 HE22 0.12 0.03 0.06 -0.04 7.69 7.86 1xvlB1 VAL 251 H 0.01 0.18 -0.20 -0.55 8.24 7.68 1xvlB1 VAL 251 HA 0.12 0.07 0.42 -0.75 4.13 3.99 1xvlB1 VAL 251 HB -0.00 0.12 0.22 -0.04 2.12 2.41 1xvlB1 VAL 251 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 1xvlB1 VAL 251 HG23 0.02 0.07 0.04 -0.04 0.95 1.04 1xvlB1 GLN 252 H 0.01 0.52 -0.15 -0.55 8.47 8.30 1xvlB1 GLN 252 HA 0.00 0.06 0.35 -0.75 4.36 4.02 1xvlB1 THR 253 H 0.01 0.21 -0.49 -0.55 8.28 7.48 1xvlB1 THR 253 HA -0.00 0.04 0.34 -0.75 4.39 4.02 1xvlB1 THR 253 HB -0.00 0.13 0.01 -0.04 4.32 4.42 1xvlB1 THR 253 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.11 1xvlB1 VAL 254 H 0.02 0.44 -0.29 -0.55 8.24 7.86 1xvlB1 VAL 254 HA -0.01 0.07 0.46 -0.75 4.13 3.90 1xvlB1 VAL 254 HB 0.04 0.11 0.01 -0.04 2.12 2.25 1xvlB1 VAL 254 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1xvlB1 VAL 254 HG23 0.04 0.05 -0.16 -0.04 0.95 0.84 1xvlB1 ILE 255 H 0.01 0.37 -0.24 -0.55 8.25 7.83 1xvlB1 ILE 255 HA -0.00 0.11 0.47 -0.75 4.18 4.00 1xvlB1 ILE 255 HB -0.00 0.21 0.29 -0.04 1.89 2.34 1xvlB1 ILE 255 HG12 0.02 0.45 -0.02 -0.04 1.49 1.90 1xvlB1 ILE 255 HG13 0.00 -0.11 -0.06 -0.04 1.21 1.00 1xvlB1 ILE 255 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.86 1xvlB1 ILE 255 HD13 0.01 0.00 -0.03 -0.04 0.88 0.83 1xvlB1 GLU 256 H -0.01 0.89 0.03 -0.55 8.60 8.96 1xvlB1 GLU 256 HA -0.02 -0.03 0.22 -0.75 4.29 3.71 1xvlB1 GLU 256 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1xvlB1 GLU 256 HB3 -0.01 0.06 0.21 -0.04 1.99 2.20 1xvlB1 GLU 256 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 1xvlB1 GLU 256 HG3 -0.01 -0.05 0.09 -0.04 2.34 2.33 1xvlB1 GLU 257 H -0.02 0.16 -1.05 -0.55 8.60 7.15 1xvlB1 GLU 257 HA -0.03 0.15 0.93 -0.75 4.29 4.59 1xvlB1 VAL 258 H -0.03 0.50 0.10 -0.55 8.24 8.26 1xvlB1 VAL 258 HA -0.10 0.14 0.73 -0.75 4.13 4.16 1xvlB1 VAL 258 HB -0.02 0.03 0.11 -0.04 2.12 2.19 1xvlB1 VAL 258 HG13 -0.03 0.05 0.12 -0.04 0.97 1.07 1xvlB1 VAL 258 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.86 1xvlB1 LYS 259 H -0.06 0.30 0.03 -0.55 8.42 8.14 1xvlB1 LYS 259 HA -0.08 0.20 0.93 -0.75 4.32 4.62 1xvlB1 LYS 259 HB2 -0.04 0.09 0.12 -0.04 1.87 2.01 1xvlB1 LYS 259 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.72 1xvlB1 LYS 259 HG2 -0.04 -0.03 0.11 -0.04 1.46 1.46 1xvlB1 LYS 259 HG3 -0.04 0.08 0.00 -0.04 1.46 1.46 1xvlB1 LYS 259 HD2 -0.02 0.18 0.08 -0.04 1.69 1.88 1xvlB1 LYS 259 HD3 -0.02 0.00 0.10 -0.04 1.68 1.72 1xvlB1 LYS 259 HE2 -0.02 -0.04 0.00 -0.04 2.99 2.89 1xvlB1 LYS 259 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 1xvlB1 THR 260 H -0.08 0.12 -0.33 -0.55 8.28 7.44 1xvlB1 THR 260 HA -0.05 0.11 0.47 -0.75 4.39 4.17 1xvlB1 THR 260 HB -0.04 0.07 0.02 -0.04 4.32 4.33 1xvlB1 THR 260 HG23 -0.02 -0.01 0.11 -0.04 1.22 1.26 1xvlB1 ASN 261 H -0.17 -0.20 -0.75 -0.55 8.53 6.86 1xvlB1 ASN 261 HA -0.23 0.13 0.59 -0.75 4.76 4.50 1xvlB1 ASN 261 HB2 -0.59 0.10 -0.09 -0.04 2.88 2.25 1xvlB1 ASN 261 HB3 -1.43 0.03 0.03 -0.04 2.79 1.39 1xvlB1 ASN 261 HD21 0.08 -0.12 -0.06 -0.04 7.03 6.89 1xvlB1 ASN 261 HD22 -0.13 0.47 0.04 -0.04 7.74 8.09 1xvlB1 ASN 262 H -0.15 -0.28 -0.50 -0.55 8.53 7.06 1xvlB1 ASN 262 HA -0.10 0.03 0.40 -0.75 4.76 4.34 1xvlB1 ASN 262 HB2 -0.08 0.06 0.22 -0.04 2.88 3.04 1xvlB1 ASN 262 HB3 -0.07 -0.03 0.08 -0.04 2.79 2.73 1xvlB1 ASN 262 HD21 -0.06 -0.06 -0.21 -0.04 7.03 6.66 1xvlB1 ASN 262 HD22 -0.08 0.11 -0.21 -0.04 7.74 7.53 1xvlB1 VAL 263 H -0.14 0.68 0.15 -0.55 8.24 8.37 1xvlB1 VAL 263 HA -0.10 0.23 0.85 -0.75 4.13 4.36 1xvlB1 VAL 263 HB -0.08 -0.09 0.17 -0.04 2.12 2.08 1xvlB1 VAL 263 HG13 0.01 0.02 0.02 -0.04 0.97 0.98 1xvlB1 VAL 263 HG23 -0.30 -0.03 -0.10 -0.04 0.95 0.49 1xvlB1 PRO 264 HA -0.05 -0.05 0.44 -0.51 4.44 4.26 1xvlB1 PRO 264 HB2 -0.05 0.12 0.24 -0.04 2.28 2.55 1xvlB1 PRO 264 HB3 -0.03 -0.06 0.23 -0.04 2.02 2.11 1xvlB1 PRO 264 HG2 -0.02 -0.05 0.39 -0.04 2.03 2.31 1xvlB1 PRO 264 HG3 -0.01 0.26 0.37 -0.04 2.03 2.60 1xvlB1 PRO 264 HD2 -0.04 0.08 0.46 -0.04 3.68 4.14 1xvlB1 PRO 264 HD3 -0.04 0.17 0.36 -0.04 3.65 4.11 1xvlB1 THR 265 H -0.09 0.27 0.11 -0.55 8.28 8.03 1xvlB1 THR 265 HA -0.18 0.32 1.07 -0.75 4.39 4.84 1xvlB1 THR 265 HB -0.55 -0.14 0.17 -0.04 4.32 3.76 1xvlB1 THR 265 HG23 -0.13 0.00 0.05 -0.04 1.22 1.10 1xvlB1 ILE 266 H -0.41 0.31 0.30 -0.55 8.25 7.90 1xvlB1 ILE 266 HA -0.21 0.17 0.76 -0.75 4.18 4.14 1xvlB1 ILE 266 HB 0.01 -0.03 -0.01 -0.04 1.89 1.82 1xvlB1 ILE 266 HG12 0.02 0.02 -0.15 -0.04 1.49 1.34 1xvlB1 ILE 266 HG13 0.20 -0.06 -0.29 -0.04 1.21 1.02 1xvlB1 ILE 266 HG23 -0.04 0.03 -0.33 -0.04 0.93 0.54 1xvlB1 ILE 266 HD13 0.06 -0.00 -0.18 -0.04 0.88 0.71 1xvlB1 PHE 267 H 0.21 0.55 0.26 -0.55 8.34 8.80 1xvlB1 PHE 267 HA -0.12 0.40 1.02 -0.75 4.62 5.17 1xvlB1 PHE 267 HB2 -0.13 -0.10 0.02 -0.04 3.15 2.90 1xvlB1 PHE 267 HB3 -0.14 0.21 0.08 -0.04 3.06 3.17 1xvlB1 PHE 267 HD2 -0.15 0.10 -0.14 -0.04 7.28 7.05 1xvlB1 PHE 267 HE2 -0.11 0.05 -0.15 -0.04 7.38 7.13 1xvlB1 PHE 267 HZ -0.10 0.11 -0.13 -0.04 7.32 7.16 1xvlB1 CYS 268 H 0.20 0.44 0.28 -0.55 8.50 8.88 1xvlB1 CYS 268 HA 0.08 -0.12 0.72 -0.75 4.58 4.51 1xvlB1 CYS 268 HB2 0.32 0.11 -0.22 -0.04 2.97 3.15 1xvlB1 CYS 268 HB3 0.25 0.05 -0.07 -0.04 2.97 3.17 1xvlB1 GLU 269 H 0.10 0.17 0.19 -0.55 8.60 8.51 1xvlB1 GLU 269 HA 0.02 0.33 1.13 -0.75 4.29 5.01 1xvlB1 GLU 269 HB2 0.12 -0.03 0.15 -0.04 2.09 2.29 1xvlB1 GLU 269 HB3 0.11 -0.10 0.04 -0.04 1.99 2.00 1xvlB1 GLU 269 HG2 0.11 -0.05 -0.03 -0.04 2.34 2.33 1xvlB1 GLU 269 HG3 0.30 0.15 -0.18 -0.04 2.34 2.57 1xvlB1 SER 270 H -0.20 0.48 0.26 -0.55 8.46 8.45 1xvlB1 SER 270 HA -0.03 0.09 0.26 -0.75 4.49 4.05 1xvlB1 SER 270 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1xvlB1 SER 270 HB3 -0.67 0.07 0.09 -0.04 3.93 3.38 1xvlB1 THR 271 H 0.09 -0.14 -0.57 -0.55 8.28 7.11 1xvlB1 THR 271 HA 0.09 0.40 0.98 -0.75 4.39 5.10 1xvlB1 THR 271 HB 0.12 -0.05 0.07 -0.04 4.32 4.43 1xvlB1 THR 271 HG23 0.13 0.07 -0.19 -0.04 1.22 1.19 1xvlB1 VAL 272 H 0.11 0.56 0.09 -0.55 8.24 8.45 1xvlB1 VAL 272 HA 0.07 0.23 0.97 -0.75 4.13 4.64 1xvlB1 VAL 272 HB 0.24 -0.01 0.14 -0.04 2.12 2.45 1xvlB1 VAL 272 HG13 0.18 -0.01 -0.11 -0.04 0.97 0.98 1xvlB1 VAL 272 HG23 0.36 -0.04 0.04 -0.04 0.95 1.26 1xvlB1 SER 273 H -0.04 0.10 0.14 -0.55 8.46 8.11 1xvlB1 SER 273 HA -0.02 0.06 0.43 -0.75 4.49 4.20 1xvlB1 SER 273 HB2 -0.17 0.09 0.14 -0.04 3.95 3.96 1xvlB1 SER 273 HB3 -0.36 0.01 0.06 -0.04 3.93 3.59 1xvlB1 ASP 274 H -0.02 0.08 0.22 -0.55 8.40 8.14 1xvlB1 ASP 274 HA 0.02 0.20 0.70 -0.75 4.63 4.80 1xvlB1 ASP 274 HB2 -0.01 -0.06 0.12 -0.04 2.71 2.72 1xvlB1 ASP 274 HB3 -0.12 0.05 -0.17 -0.04 2.70 2.42 1xvlB1 LYS 275 H -0.05 0.05 0.14 -0.55 8.42 8.01 1xvlB1 LYS 275 HA -0.05 0.10 0.40 -0.75 4.32 4.02 1xvlB1 LYS 275 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.87 1xvlB1 LYS 275 HB3 0.04 0.10 0.06 -0.04 1.79 1.94 1xvlB1 LYS 275 HG2 0.00 0.09 0.06 -0.04 1.46 1.58 1xvlB1 LYS 275 HG3 -0.02 -0.04 0.12 -0.04 1.46 1.48 1xvlB1 LYS 275 HD2 -0.01 -0.01 0.07 -0.04 1.69 1.70 1xvlB1 LYS 275 HD3 0.00 0.09 0.04 -0.04 1.68 1.77 1xvlB1 LYS 275 HE2 0.00 0.10 0.06 -0.04 2.99 3.10 1xvlB1 LYS 275 HE3 -0.02 -0.38 0.17 -0.04 2.99 2.73 1xvlB1 GLY 276 H -0.14 0.00 -0.63 -0.55 8.43 7.12 1xvlB1 GLY 276 HA2 0.44 0.13 0.47 -0.51 4.01 4.54 1xvlB1 GLY 276 HA3 0.18 0.05 0.18 -0.51 4.01 3.91 1xvlB1 GLN 277 H 0.01 0.15 -0.07 -0.55 8.47 8.01 1xvlB1 GLN 277 HA 0.08 0.10 0.43 -0.75 4.36 4.21 1xvlB1 GLN 277 HB2 0.09 -0.11 0.06 -0.04 2.15 2.15 1xvlB1 GLN 277 HB3 -0.09 0.03 -0.01 -0.04 2.02 1.91 1xvlB1 GLN 277 HG2 0.29 0.14 -0.34 -0.04 2.40 2.45 1xvlB1 GLN 277 HG3 0.17 0.02 -0.24 -0.04 2.39 2.29 1xvlB1 GLN 277 HE21 0.06 0.01 -0.16 -0.04 6.97 6.84 1xvlB1 GLN 277 HE22 0.11 0.00 -0.18 -0.04 7.69 7.58 1xvlB1 LYS 278 H -0.24 0.48 -0.21 -0.55 8.42 7.89 1xvlB1 LYS 278 HA -0.41 0.15 0.50 -0.75 4.32 3.80 1xvlB1 LYS 278 HB2 -0.20 -0.01 0.01 -0.04 1.87 1.63 1xvlB1 LYS 278 HB3 -0.18 0.00 -0.05 -0.04 1.79 1.52 1xvlB1 LYS 278 HG2 -0.83 0.08 -0.03 -0.04 1.46 0.64 1xvlB1 LYS 278 HG3 -0.89 -0.01 -0.12 -0.04 1.46 0.40 1xvlB1 LYS 278 HD2 -0.16 -0.09 -0.12 -0.04 1.69 1.28 1xvlB1 LYS 278 HD3 -0.13 0.03 -0.05 -0.04 1.68 1.49 1xvlB1 LYS 278 HE2 0.03 0.09 -0.06 -0.04 2.99 3.01 1xvlB1 LYS 278 HE3 -0.14 -0.04 -0.10 -0.04 2.99 2.67 1xvlB1 GLN 279 H -0.02 0.37 -0.22 -0.55 8.47 8.05 1xvlB1 GLN 279 HA -0.01 0.00 0.40 -0.75 4.36 4.00 1xvlB1 GLN 279 HB2 0.08 0.15 0.20 -0.04 2.15 2.54 1xvlB1 GLN 279 HB3 0.04 -0.01 -0.06 -0.04 2.02 1.95 1xvlB1 GLN 279 HG2 0.03 0.03 0.10 -0.04 2.40 2.51 1xvlB1 GLN 279 HG3 0.04 -0.03 0.05 -0.04 2.39 2.40 1xvlB1 GLN 279 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1xvlB1 GLN 279 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 1xvlB1 VAL 280 H 0.02 0.26 -0.50 -0.55 8.24 7.47 1xvlB1 VAL 280 HA 0.02 0.05 0.42 -0.75 4.13 3.86 1xvlB1 VAL 280 HB 0.03 0.00 -0.02 -0.04 2.12 2.10 1xvlB1 VAL 280 HG13 0.09 0.04 0.04 -0.04 0.97 1.10 1xvlB1 VAL 280 HG23 0.04 0.13 -0.15 -0.04 0.95 0.93 1xvlB1 ALA 281 H -0.02 0.33 -0.42 -0.55 8.40 7.74 1xvlB1 ALA 281 HA 0.01 0.12 0.75 -0.75 4.34 4.46 1xvlB1 ALA 281 HB3 0.04 0.08 0.14 -0.04 1.41 1.62 1xvlB1 GLN 282 H -0.02 0.56 0.08 -0.55 8.47 8.54 1xvlB1 GLN 282 HA -0.00 0.04 0.50 -0.75 4.36 4.15 1xvlB1 GLN 282 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 1xvlB1 GLN 282 HB3 -0.01 0.09 0.14 -0.04 2.02 2.21 1xvlB1 GLN 282 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.39 1xvlB1 GLN 282 HG3 -0.01 -0.06 -0.01 -0.04 2.39 2.28 1xvlB1 GLN 282 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.84 1xvlB1 GLN 282 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1xvlB1 ALA 283 H -0.00 0.37 -0.28 -0.55 8.40 7.94 1xvlB1 ALA 283 HA -0.01 0.17 0.75 -0.75 4.34 4.50 1xvlB1 ALA 283 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.45 1xvlB1 THR 284 H -0.01 0.11 -0.57 -0.55 8.28 7.26 1xvlB1 THR 284 HA -0.01 0.14 0.83 -0.75 4.39 4.59 1xvlB1 THR 284 HB -0.02 -0.02 0.02 -0.04 4.32 4.26 1xvlB1 THR 284 HG23 -0.01 -0.05 -0.10 -0.04 1.22 1.02 1xvlB1 GLY 285 H -0.01 0.39 0.13 -0.55 8.43 8.40 1xvlB1 GLY 285 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.79 1xvlB1 GLY 285 HA3 -0.01 0.07 0.57 -0.51 4.01 4.12 1xvlB1 ALA 286 H -0.01 0.04 -0.07 -0.55 8.40 7.80 1xvlB1 ALA 286 HA -0.04 0.25 0.79 -0.75 4.34 4.59 1xvlB1 ALA 286 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.32 1xvlB1 ARG 287 H -0.05 0.32 0.22 -0.55 8.46 8.39 1xvlB1 ARG 287 HA 0.00 -0.06 0.48 -0.75 4.34 4.01 1xvlB1 PHE 288 H 0.13 0.06 0.21 -0.55 8.34 8.18 1xvlB1 PHE 288 HA -0.17 0.13 0.65 -0.75 4.62 4.48 1xvlB1 PHE 288 HB2 -0.05 0.02 0.09 -0.04 3.15 3.17 1xvlB1 PHE 288 HB3 -0.04 -0.11 0.19 -0.04 3.06 3.07 1xvlB1 PHE 288 HD2 -0.03 -0.01 -0.12 -0.04 7.28 7.08 1xvlB1 PHE 288 HE2 0.03 -0.16 -0.18 -0.04 7.38 7.02 1xvlB1 PHE 288 HZ 0.04 -0.19 -0.12 -0.04 7.32 7.01 1xvlB1 GLY 289 H -0.67 0.42 0.41 -0.55 8.43 8.04 1xvlB1 GLY 289 HA2 -0.33 -0.00 0.47 -0.51 4.01 3.64 1xvlB1 GLY 289 HA3 -0.53 -0.01 0.27 -0.51 4.01 3.23 1xvlB1 GLY 290 H -0.10 0.06 0.07 -0.55 8.43 7.91 1xvlB1 GLY 290 HA2 -0.25 0.09 0.35 -0.51 4.01 3.69 1xvlB1 GLY 290 HA3 -0.01 -0.05 0.39 -0.51 4.01 3.83 1xvlB1 ASN 291 H 0.06 0.09 0.12 -0.55 8.53 8.25 1xvlB1 ASN 291 HA 0.01 0.18 0.78 -0.75 4.76 4.97 1xvlB1 ASN 291 HB2 -0.10 -0.03 0.10 -0.04 2.88 2.80 1xvlB1 ASN 291 HB3 -0.40 0.03 0.02 -0.04 2.79 2.40 1xvlB1 ASN 291 HD21 0.06 0.04 -0.09 -0.04 7.03 6.99 1xvlB1 ASN 291 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 1xvlB1 LEU 292 H -0.06 0.58 0.42 -0.55 8.37 8.77 1xvlB1 LEU 292 HA 0.20 0.17 0.69 -0.75 4.35 4.66 1xvlB1 LEU 292 HB2 -0.01 -0.05 0.02 -0.04 1.64 1.56 1xvlB1 LEU 292 HB3 0.01 -0.01 0.11 -0.04 1.64 1.71 1xvlB1 LEU 292 HG -0.28 0.02 -0.07 -0.04 1.64 1.27 1xvlB1 LEU 292 HD13 -0.81 0.00 -0.09 -0.04 0.93 -0.01 1xvlB1 LEU 292 HD23 -0.61 0.03 -0.06 -0.04 0.89 0.21 1xvlB1 TYR 293 H 0.39 0.30 0.18 -0.55 8.29 8.61 1xvlB1 TYR 293 HA 0.18 -0.01 1.01 -0.75 4.56 4.98 1xvlB1 TYR 293 HB2 0.11 0.02 0.10 -0.04 3.06 3.24 1xvlB1 TYR 293 HB3 0.13 0.25 0.10 -0.04 2.98 3.41 1xvlB1 TYR 293 HD2 -0.03 0.07 -0.20 -0.04 7.15 6.95 1xvlB1 TYR 293 HE2 -0.24 0.07 -0.14 -0.04 6.85 6.51 1xvlB1 VAL 294 H 0.29 -0.01 0.09 -0.55 8.24 8.05 1xvlB1 VAL 294 HA 0.36 0.28 0.72 -0.75 4.13 4.74 1xvlB1 VAL 294 HB 0.16 -0.09 0.11 -0.04 2.12 2.25 1xvlB1 VAL 294 HG13 -0.57 0.05 0.02 -0.04 0.97 0.42 1xvlB1 VAL 294 HG23 -0.01 0.00 -0.21 -0.04 0.95 0.69 1xvlB1 ASP 295 H 0.29 0.11 0.16 -0.55 8.40 8.41 1xvlB1 ASP 295 HA 0.40 0.08 0.41 -0.75 4.63 4.77 1xvlB1 ASP 295 HB2 0.24 0.02 0.13 -0.04 2.71 3.07 1xvlB1 ASP 295 HB3 0.17 -0.06 0.22 -0.04 2.70 2.99 1xvlB1 SER 296 H 0.30 0.03 -0.55 -0.55 8.46 7.69 1xvlB1 SER 296 HA 0.18 -0.10 0.46 -0.75 4.49 4.27 1xvlB1 SER 296 HB2 0.14 0.13 -0.11 -0.04 3.95 4.07 1xvlB1 SER 296 HB3 0.18 -0.14 -0.19 -0.04 3.93 3.74 1xvlB1 LEU 297 H 0.08 0.05 0.04 -0.55 8.37 7.99 1xvlB1 LEU 297 HA 0.02 0.13 0.70 -0.75 4.35 4.45 1xvlB1 LEU 297 HB2 0.00 -0.07 -0.08 -0.04 1.64 1.45 1xvlB1 LEU 297 HB3 -0.03 0.31 0.03 -0.04 1.64 1.91 1xvlB1 LEU 297 HG 0.00 -0.22 -0.33 -0.04 1.64 1.05 1xvlB1 LEU 297 HD13 -0.02 0.03 -0.16 -0.04 0.93 0.73 1xvlB1 LEU 297 HD23 0.08 -0.00 -0.34 -0.04 0.89 0.59 1xvlB1 SER 298 H -0.22 0.77 0.17 -0.55 8.46 8.63 1xvlB1 SER 298 HA 0.04 0.12 0.68 -0.75 4.49 4.57 1xvlB1 SER 298 HB2 -0.07 -0.02 0.07 -0.04 3.95 3.90 1xvlB1 SER 298 HB3 -0.49 0.00 0.01 -0.04 3.93 3.41 1xvlB1 THR 299 H 0.01 0.04 0.05 -0.55 8.28 7.82 1xvlB1 THR 299 HA -0.01 0.00 0.31 -0.75 4.39 3.95 1xvlB1 THR 299 HB 0.00 -0.05 0.13 -0.04 4.32 4.36 1xvlB1 THR 299 HG23 0.02 -0.02 0.05 -0.04 1.22 1.23 1xvlB1 GLU 300 H -0.01 0.01 0.10 -0.55 8.60 8.16 1xvlB1 GLU 300 HA -0.02 0.10 0.39 -0.75 4.29 4.00 1xvlB1 GLU 301 H -0.01 0.08 0.12 -0.55 8.60 8.24 1xvlB1 GLU 301 HA -0.01 0.01 0.32 -0.75 4.29 3.86 1xvlB1 GLY 302 H -0.01 0.01 0.02 -0.55 8.43 7.91 1xvlB1 GLY 302 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.72 1xvlB1 GLY 302 HA3 -0.06 0.05 0.13 -0.51 4.01 3.63 1xvlB1 PRO 303 HA -0.07 0.25 0.85 -0.51 4.44 4.96 1xvlB1 PRO 303 HB2 -0.50 0.03 0.04 -0.04 2.28 1.81 1xvlB1 PRO 303 HB3 0.04 0.03 0.04 -0.04 2.02 2.09 1xvlB1 PRO 303 HG2 -0.65 0.00 -0.01 -0.04 2.03 1.33 1xvlB1 PRO 303 HG3 -0.08 0.05 0.03 -0.04 2.03 1.99 1xvlB1 PRO 303 HD2 -0.11 0.03 0.17 -0.04 3.68 3.72 1xvlB1 PRO 303 HD3 -0.02 0.11 0.07 -0.04 3.65 3.77 1xvlB1 VAL 304 H -0.40 0.08 -0.16 -0.55 8.24 7.21 1xvlB1 VAL 304 HA -0.23 0.21 0.80 -0.75 4.13 4.15 1xvlB1 VAL 304 HB -1.09 -0.09 0.13 -0.04 2.12 1.03 1xvlB1 VAL 304 HG13 -0.16 -0.01 0.03 -0.04 0.97 0.78 1xvlB1 VAL 304 HG23 -0.90 0.02 -0.29 -0.04 0.95 -0.25 1xvlB1 PRO 305 HA -0.07 0.39 0.45 -0.51 4.44 4.70 1xvlB1 PRO 305 HB2 -0.03 -0.09 0.00 -0.04 2.28 2.13 1xvlB1 PRO 305 HB3 -0.05 0.25 -0.05 -0.04 2.02 2.13 1xvlB1 PRO 305 HG2 -0.03 -0.08 -0.08 -0.04 2.03 1.80 1xvlB1 PRO 305 HG3 -0.03 0.11 0.00 -0.04 2.03 2.06 1xvlB1 PRO 305 HD2 -0.09 0.12 -0.18 -0.04 3.68 3.49 1xvlB1 PRO 305 HD3 -0.10 0.32 -0.35 -0.04 3.65 3.47 1xvlB1 THR 306 H -0.04 0.16 -0.31 -0.55 8.28 7.54 1xvlB1 THR 306 HA 0.04 0.18 0.69 -0.75 4.39 4.54 1xvlB1 THR 306 HB 0.02 0.13 -0.25 -0.04 4.32 4.18 1xvlB1 THR 306 HG23 0.02 -0.08 -0.12 -0.04 1.22 1.00 1xvlB1 PHE 307 H 0.20 0.23 0.09 -0.55 8.34 8.31 1xvlB1 PHE 307 HA 0.03 0.09 0.40 -0.75 4.62 4.37 1xvlB1 PHE 307 HB2 -0.01 0.06 0.09 -0.04 3.15 3.25 1xvlB1 PHE 307 HB3 0.07 -0.02 0.08 -0.04 3.06 3.16 1xvlB1 PHE 307 HD2 0.10 -0.01 -0.04 -0.04 7.28 7.28 1xvlB1 PHE 307 HE2 0.17 0.03 -0.10 -0.04 7.38 7.44 1xvlB1 PHE 307 HZ 0.06 0.29 0.01 -0.04 7.32 7.64 1xvlB1 LEU 308 H 0.08 0.15 -0.05 -0.55 8.37 8.01 1xvlB1 LEU 308 HA -0.33 0.10 0.38 -0.75 4.35 3.75 1xvlB1 LEU 308 HB2 0.01 -0.05 0.06 -0.04 1.64 1.62 1xvlB1 LEU 308 HB3 -0.05 0.08 -0.10 -0.04 1.64 1.52 1xvlB1 LEU 308 HG -0.14 0.06 -0.01 -0.04 1.64 1.51 1xvlB1 LEU 308 HD13 -0.24 0.00 -0.04 -0.04 0.93 0.62 1xvlB1 LEU 308 HD23 0.00 0.02 -0.01 -0.04 0.89 0.85 1xvlB1 ASP 309 H -0.01 0.02 -0.53 -0.55 8.40 7.34 1xvlB1 ASP 309 HA -0.01 0.08 0.48 -0.75 4.63 4.43 1xvlB1 ASP 309 HB2 -0.02 -0.05 0.10 -0.04 2.71 2.69 1xvlB1 ASP 309 HB3 -0.03 0.17 0.06 -0.04 2.70 2.86 1xvlB1 LEU 310 H 0.02 0.41 -0.03 -0.55 8.37 8.23 1xvlB1 LEU 310 HA 0.04 -0.03 0.39 -0.75 4.35 4.00 1xvlB1 LEU 310 HB2 0.13 -0.03 0.08 -0.04 1.64 1.77 1xvlB1 LEU 310 HB3 0.20 0.18 0.18 -0.04 1.64 2.15 1xvlB1 LEU 310 HG 0.29 -0.08 0.02 -0.04 1.64 1.83 1xvlB1 LEU 310 HD13 0.34 -0.05 -0.26 -0.04 0.93 0.92 1xvlB1 LEU 310 HD23 0.35 0.03 -0.23 -0.04 0.89 1.00 1xvlB1 LEU 311 H -0.11 0.42 -0.26 -0.55 8.37 7.88 1xvlB1 LEU 311 HA 0.02 0.03 0.41 -0.75 4.35 4.05 1xvlB1 LEU 311 HB2 -0.18 0.17 0.19 -0.04 1.64 1.78 1xvlB1 LEU 311 HB3 -0.10 0.03 -0.02 -0.04 1.64 1.51 1xvlB1 LEU 311 HG -0.55 0.03 -0.02 -0.04 1.64 1.05 1xvlB1 LEU 311 HD13 -0.50 -0.02 -0.05 -0.04 0.93 0.32 1xvlB1 LEU 311 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.74 1xvlB1 GLU 312 H -0.04 0.42 0.04 -0.55 8.60 8.48 1xvlB1 GLU 312 HA -0.05 0.07 0.39 -0.75 4.29 3.95 1xvlB1 TYR 313 H 0.13 0.71 -0.21 -0.55 8.29 8.37 1xvlB1 TYR 313 HA -0.02 0.03 0.50 -0.75 4.56 4.32 1xvlB1 TYR 313 HB2 -0.02 0.13 0.10 -0.04 3.06 3.23 1xvlB1 TYR 313 HB3 0.03 0.02 0.18 -0.04 2.98 3.18 1xvlB1 TYR 313 HD2 0.08 0.01 -0.05 -0.04 7.15 7.15 1xvlB1 TYR 313 HE2 0.10 0.12 0.05 -0.04 6.85 7.08 1xvlB1 ASP 314 H 0.22 0.58 0.07 -0.55 8.40 8.71 1xvlB1 ASP 314 HA -0.09 -0.06 0.45 -0.75 4.63 4.18 1xvlB1 ASP 314 HB2 0.12 0.20 0.18 -0.04 2.71 3.17 1xvlB1 ASP 314 HB3 0.00 -0.04 0.10 -0.04 2.70 2.71 1xvlB1 ALA 315 H -0.04 0.31 -0.51 -0.55 8.40 7.61 1xvlB1 ALA 315 HA -0.11 0.04 0.52 -0.75 4.34 4.03 1xvlB1 ALA 315 HB3 -0.11 0.04 0.12 -0.04 1.41 1.42 1xvlB1 ARG 316 H -0.12 0.56 -0.02 -0.55 8.46 8.32 1xvlB1 ARG 316 HA -0.10 0.04 0.42 -0.75 4.34 3.95 1xvlB1 ARG 316 HB2 -0.10 0.10 0.20 -0.04 1.90 2.06 1xvlB1 ARG 316 HB3 -0.24 0.02 0.28 -0.04 1.80 1.82 1xvlB1 ARG 316 HG2 -0.10 -0.03 -0.11 -0.04 1.67 1.39 1xvlB1 ARG 316 HG3 -0.07 -0.01 0.04 -0.04 1.67 1.59 1xvlB1 ARG 316 HD2 -0.17 -0.02 -0.02 -0.04 3.22 2.97 1xvlB1 ARG 316 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.07 1xvlB1 VAL 317 H -0.34 0.62 0.08 -0.55 8.24 8.04 1xvlB1 VAL 317 HA -0.12 0.06 0.47 -0.75 4.13 3.79 1xvlB1 VAL 317 HB -0.06 -0.03 -0.07 -0.04 2.12 1.92 1xvlB1 VAL 317 HG13 -0.56 0.02 0.01 -0.04 0.97 0.40 1xvlB1 VAL 317 HG23 -0.45 0.06 -0.01 -0.04 0.95 0.52 1xvlB1 ILE 318 H -0.28 0.37 -0.13 -0.55 8.25 7.66 1xvlB1 ILE 318 HA 0.08 0.02 0.35 -0.75 4.18 3.88 1xvlB1 ILE 318 HB -0.15 0.11 0.09 -0.04 1.89 1.90 1xvlB1 ILE 318 HG12 -0.81 -0.08 0.01 -0.04 1.49 0.56 1xvlB1 ILE 318 HG13 -0.52 -0.03 0.15 -0.04 1.21 0.77 1xvlB1 ILE 318 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.76 1xvlB1 ILE 318 HD13 -0.30 -0.02 -0.01 -0.04 0.88 0.51 1xvlB1 THR 319 H -0.08 0.37 -0.27 -0.55 8.28 7.75 1xvlB1 THR 319 HA -0.01 0.05 0.40 -0.75 4.39 4.07 1xvlB1 THR 319 HB -0.06 0.13 0.17 -0.04 4.32 4.51 1xvlB1 THR 319 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.04 1xvlB1 ASN 320 H -0.04 0.48 -0.11 -0.55 8.53 8.32 1xvlB1 ASN 320 HA -0.01 -0.01 0.39 -0.75 4.76 4.37 1xvlB1 ASN 320 HB2 -0.03 0.04 0.19 -0.04 2.88 3.05 1xvlB1 ASN 320 HB3 -0.02 -0.07 0.00 -0.04 2.79 2.66 1xvlB1 ASN 320 HD21 -0.04 -0.06 -0.00 -0.04 7.03 6.89 1xvlB1 ASN 320 HD22 -0.04 -0.06 -0.02 -0.04 7.74 7.58 1xvlB1 GLY 321 H 0.09 0.74 -0.15 -0.55 8.43 8.55 1xvlB1 GLY 321 HA2 -0.01 -0.03 0.46 -0.51 4.01 3.92 1xvlB1 GLY 321 HA3 0.10 -0.05 0.28 -0.51 4.01 3.83 1xvlB1 LEU 322 H 0.05 0.41 -0.22 -0.55 8.37 8.07 1xvlB1 LEU 322 HA 0.02 0.06 0.90 -0.75 4.35 4.57 1xvlB1 LEU 322 HB2 0.04 0.00 0.23 -0.04 1.64 1.87 1xvlB1 LEU 322 HB3 0.05 0.08 0.11 -0.04 1.64 1.84 1xvlB1 LEU 322 HG 0.12 0.01 0.03 -0.04 1.64 1.76 1xvlB1 LEU 322 HD13 0.08 0.05 -0.00 -0.04 0.93 1.02 1xvlB1 LEU 322 HD23 0.09 0.06 0.12 -0.04 0.89 1.12 1xvlB1 LEU 323 H 0.01 0.86 0.18 -0.55 8.37 8.87 1xvlB1 LEU 323 HA 0.00 0.00 0.21 -0.75 4.35 3.81 1xvlB1 LEU 323 HB2 -0.01 0.08 0.06 -0.04 1.64 1.73 1xvlB1 LEU 323 HB3 -0.01 0.03 0.09 -0.04 1.64 1.72 1xvlB1 LEU 323 HG -0.01 -0.03 0.04 -0.04 1.64 1.60 1xvlB1 LEU 323 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1xvlB1 LEU 323 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80