============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 5 0.900 -15.032 179.713 28.704 -99.200 -91.000 HIS 23 0.900 -41.205 190.939 19.329 -99.200 -91.000 TRP 28 1.040 -32.373 182.478 16.981 -99.200 -91.000 TRP6 28 1.020 -30.183 183.130 16.417 -99.200 -91.000 HIS 43 0.900 -32.058 191.522 1.931 -99.200 -91.000 HIS 50 0.900 -30.212 205.939 13.941 -99.200 -91.000 TRP 57 1.040 -26.893 191.669 21.950 -99.200 -91.000 TRP6 57 1.020 -28.322 190.402 23.347 -99.200 -91.000 TYR 61 0.840 -19.771 199.108 16.960 -99.200 -91.000 PHE 82 1.000 -14.804 195.143 20.400 -99.200 -91.000 HIS 94 0.900 -21.915 192.707 -0.922 -99.200 -91.000 TYR 95 0.840 -15.412 195.181 3.573 -99.200 -91.000 TYR 113 0.840 -24.571 188.768 1.250 -99.200 -91.000 PHE 122 1.000 -16.862 190.893 -1.700 -99.200 -91.000 HIS 137 0.900 -4.152 189.568 19.369 -99.200 -91.000 PHE 144 1.000 -15.973 183.012 4.756 -99.200 -91.000 HIS 171 0.900 -0.707 177.691 5.189 -99.200 -91.000 TYR 179 0.840 -18.625 173.683 12.626 -99.200 -91.000 HIS 183 0.900 -16.912 170.224 15.776 -99.200 -91.000 TYR 189 0.840 -28.232 170.692 6.004 -99.200 -91.000 PHE 191 1.000 -28.793 178.312 0.626 -99.200 -91.000 PHE 192 1.000 -32.901 171.576 0.106 -99.200 -91.000 HIS 196 0.900 -28.638 172.200 -9.379 -99.200 -91.000 HIS 197 0.900 -33.417 166.929 -1.968 -99.200 -91.000 TYR 199 0.840 -29.704 168.685 2.102 -99.200 -91.000 HIS 204 0.900 -17.213 178.195 5.389 -99.200 -91.000 TYR 224 0.840 -38.851 176.745 14.043 -99.200 -91.000 HIS 228 0.900 -27.504 181.419 4.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vybA1 GLY 3 HA2 -0.02 -0.10 0.19 -0.51 4.01 3.57 1vybA1 GLY 3 HA3 -0.03 -0.02 0.10 -0.51 4.01 3.56 1vybA1 SER 4 H -0.03 0.02 0.08 -0.55 8.46 7.98 1vybA1 SER 4 HA -0.05 0.03 0.37 -0.75 4.49 4.08 1vybA1 SER 4 HB2 -0.03 -0.03 0.15 -0.04 3.95 3.99 1vybA1 SER 4 HB3 -0.03 -0.03 0.09 -0.04 3.93 3.92 1vybA1 ASN 5 H -0.10 0.23 0.28 -0.55 8.53 8.40 1vybA1 ASN 5 HA -0.10 0.09 0.56 -0.75 4.76 4.55 1vybA1 ASN 5 HB2 -0.44 -0.16 0.17 -0.04 2.88 2.41 1vybA1 ASN 5 HB3 -0.24 0.22 -0.13 -0.04 2.79 2.60 1vybA1 ASN 5 HD21 -0.23 -0.04 -0.03 -0.04 7.03 6.68 1vybA1 ASN 5 HD22 -0.25 0.15 -0.05 -0.04 7.74 7.55 1vybA1 SER 6 H -0.08 0.13 0.14 -0.55 8.46 8.10 1vybA1 SER 6 HA -0.01 0.26 0.84 -0.75 4.49 4.83 1vybA1 SER 6 HB2 0.04 -0.02 0.12 -0.04 3.95 4.05 1vybA1 SER 6 HB3 0.03 0.02 0.20 -0.04 3.93 4.14 1vybA1 HIS 7 H -0.14 0.02 -0.19 -0.55 8.41 7.56 1vybA1 HIS 7 HA 0.01 0.09 0.62 -0.75 4.63 4.60 1vybA1 HIS 7 HB2 0.01 -0.01 -0.04 -0.04 3.26 3.18 1vybA1 HIS 7 HB3 0.01 0.07 -0.03 -0.04 3.20 3.21 1vybA1 HIS 7 HD2 0.01 -0.08 -0.11 -0.04 6.97 6.74 1vybA1 HIS 7 HE1 0.00 0.04 -0.03 -0.04 7.75 7.72 1vybA1 ILE 8 H 0.09 0.52 0.39 -0.55 8.25 8.70 1vybA1 ILE 8 HA 0.07 0.20 0.68 -0.75 4.18 4.37 1vybA1 ILE 8 HB 0.06 -0.07 0.10 -0.04 1.89 1.94 1vybA1 ILE 8 HG12 0.06 0.10 0.09 -0.04 1.49 1.69 1vybA1 ILE 8 HG13 0.05 -0.09 -0.10 -0.04 1.21 1.03 1vybA1 ILE 8 HG23 0.06 0.03 -0.02 -0.04 0.93 0.96 1vybA1 ILE 8 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 1vybA1 THR 9 H 0.06 0.12 0.24 -0.55 8.28 8.16 1vybA1 THR 9 HA 0.05 0.37 1.25 -0.75 4.39 5.31 1vybA1 THR 9 HB 0.04 0.04 -0.00 -0.04 4.32 4.35 1vybA1 THR 9 HG23 0.05 0.01 -0.14 -0.04 1.22 1.10 1vybA1 ILE 10 H 0.05 0.69 0.37 -0.55 8.25 8.81 1vybA1 ILE 10 HA 0.06 0.32 1.04 -0.75 4.18 4.84 1vybA1 ILE 10 HB 0.05 -0.06 0.12 -0.04 1.89 1.96 1vybA1 ILE 10 HG12 0.03 0.01 -0.11 -0.04 1.49 1.38 1vybA1 ILE 10 HG13 0.04 0.01 -0.28 -0.04 1.21 0.94 1vybA1 ILE 10 HG23 0.04 0.00 -0.13 -0.04 0.93 0.81 1vybA1 ILE 10 HD13 0.04 0.01 -0.15 -0.04 0.88 0.74 1vybA1 LEU 11 H 0.06 0.67 0.43 -0.55 8.37 8.98 1vybA1 LEU 11 HA 0.07 0.28 1.05 -0.75 4.35 5.00 1vybA1 LEU 11 HB2 0.02 -0.01 -0.12 -0.04 1.64 1.50 1vybA1 LEU 11 HB3 0.06 -0.02 0.13 -0.04 1.64 1.77 1vybA1 LEU 11 HG 0.26 -0.03 -0.14 -0.04 1.64 1.68 1vybA1 LEU 11 HD13 0.12 0.04 -0.18 -0.04 0.93 0.86 1vybA1 LEU 11 HD23 -0.22 0.01 -0.13 -0.04 0.89 0.51 1vybA1 THR 12 H 0.08 0.73 0.41 -0.55 8.28 8.96 1vybA1 THR 12 HA 0.05 0.37 0.83 -0.75 4.39 4.89 1vybA1 THR 12 HB 0.06 0.03 -0.00 -0.04 4.32 4.36 1vybA1 THR 12 HG23 0.03 0.03 0.06 -0.04 1.22 1.29 1vybA1 LEU 13 H 0.00 0.64 0.31 -0.55 8.37 8.77 1vybA1 LEU 13 HA -0.05 0.13 0.66 -0.75 4.35 4.34 1vybA1 LEU 13 HB2 -0.05 0.04 -0.19 -0.04 1.64 1.41 1vybA1 LEU 13 HB3 -0.09 -0.02 -0.04 -0.04 1.64 1.45 1vybA1 LEU 13 HG -0.23 -0.07 -0.74 -0.04 1.64 0.56 1vybA1 LEU 13 HD13 -0.22 -0.02 -0.14 -0.04 0.93 0.51 1vybA1 LEU 13 HD23 -0.80 -0.01 -0.15 -0.04 0.89 -0.11 1vybA1 ASN 14 H -0.14 0.23 0.03 -0.55 8.53 8.10 1vybA1 ASN 14 HA -0.21 0.05 0.85 -0.75 4.76 4.69 1vybA1 ASN 14 HB2 -0.42 -0.03 0.07 -0.04 2.88 2.46 1vybA1 ASN 14 HB3 -0.64 0.03 0.15 -0.04 2.79 2.29 1vybA1 ASN 14 HD21 -0.32 0.01 -0.05 -0.04 7.03 6.63 1vybA1 ASN 14 HD22 -0.38 -0.01 -0.01 -0.04 7.74 7.30 1vybA1 ILE 15 H -0.21 0.60 0.21 -0.55 8.25 8.30 1vybA1 ILE 15 HA -0.20 0.08 0.22 -0.75 4.18 3.54 1vybA1 ILE 15 HB -0.18 -0.02 -0.09 -0.04 1.89 1.56 1vybA1 ILE 15 HG12 -0.15 -0.02 -0.12 -0.04 1.49 1.15 1vybA1 ILE 15 HG13 -0.15 0.16 -0.13 -0.04 1.21 1.05 1vybA1 ILE 15 HG23 -0.19 0.01 -0.31 -0.04 0.93 0.40 1vybA1 ILE 15 HD13 -0.23 -0.00 -0.07 -0.04 0.88 0.53 1vybA1 ASN 16 H -0.24 0.01 -0.14 -0.55 8.53 7.61 1vybA1 ASN 16 HA -0.27 -0.05 0.34 -0.75 4.76 4.02 1vybA1 ASN 16 HB2 -0.01 -0.13 -0.10 -0.04 2.88 2.60 1vybA1 ASN 16 HB3 -0.06 0.25 0.06 -0.04 2.79 3.00 1vybA1 ASN 16 HD21 0.05 -0.01 0.08 -0.04 7.03 7.10 1vybA1 ASN 16 HD22 0.03 -0.01 0.10 -0.04 7.74 7.82 1vybA1 GLY 17 H -0.40 0.30 -0.15 -0.55 8.43 7.63 1vybA1 GLY 17 HA2 -0.45 0.04 0.11 -0.51 4.01 3.21 1vybA1 GLY 17 HA3 -0.20 0.06 0.47 -0.51 4.01 3.83 1vybA1 LEU 18 H -0.08 0.37 0.11 -0.55 8.37 8.23 1vybA1 LEU 18 HA -0.05 0.17 0.70 -0.75 4.35 4.41 1vybA1 LEU 18 HB2 -0.06 0.07 -0.01 -0.04 1.64 1.60 1vybA1 LEU 18 HB3 -0.04 -0.00 0.07 -0.04 1.64 1.63 1vybA1 LEU 18 HG -0.11 -0.03 -0.43 -0.04 1.64 1.03 1vybA1 LEU 18 HD13 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1vybA1 LEU 18 HD23 -0.06 0.02 -0.14 -0.04 0.89 0.66 1vybA1 ASN 19 H -0.01 0.09 -0.00 -0.55 8.53 8.07 1vybA1 ASN 19 HA 0.01 0.17 0.50 -0.75 4.76 4.69 1vybA1 ASN 19 HB2 0.02 -0.01 0.09 -0.04 2.88 2.95 1vybA1 ASN 19 HB3 0.01 -0.01 0.04 -0.04 2.79 2.79 1vybA1 ASN 19 HD21 0.06 0.48 -0.01 -0.04 7.03 7.52 1vybA1 ASN 19 HD22 0.08 -0.05 0.02 -0.04 7.74 7.74 1vybA1 SER 20 H -0.00 0.08 -0.13 -0.55 8.46 7.86 1vybA1 SER 20 HA 0.00 0.17 0.76 -0.75 4.49 4.67 1vybA1 SER 20 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 1vybA1 SER 20 HB3 0.00 0.07 0.06 -0.04 3.93 4.02 1vybA1 ALA 21 H 0.00 0.18 0.17 -0.55 8.40 8.21 1vybA1 ALA 21 HA 0.02 0.17 0.27 -0.75 4.34 4.05 1vybA1 ALA 21 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1vybA1 ILE 22 H 0.00 0.07 -0.18 -0.55 8.25 7.60 1vybA1 ILE 22 HA 0.01 0.10 0.32 -0.75 4.18 3.86 1vybA1 ILE 22 HB -0.02 0.02 0.08 -0.04 1.89 1.94 1vybA1 ILE 22 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.36 1vybA1 ILE 22 HG13 -0.04 0.01 0.05 -0.04 1.21 1.19 1vybA1 ILE 22 HG23 -0.00 0.02 -0.03 -0.04 0.93 0.88 1vybA1 ILE 22 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 1vybA1 LYS 23 H 0.01 0.08 -0.17 -0.55 8.42 7.78 1vybA1 LYS 23 HA -0.00 0.04 0.43 -0.75 4.32 4.03 1vybA1 LYS 23 HB2 -0.02 -0.05 0.11 -0.04 1.87 1.86 1vybA1 LYS 23 HB3 -0.02 0.09 0.07 -0.04 1.79 1.89 1vybA1 LYS 23 HG2 -0.05 0.20 0.06 -0.04 1.46 1.63 1vybA1 LYS 23 HG3 -0.05 -0.05 -0.08 -0.04 1.46 1.23 1vybA1 LYS 23 HD2 -0.06 -0.17 0.10 -0.04 1.69 1.53 1vybA1 LYS 23 HD3 -0.04 -0.06 0.09 -0.04 1.68 1.63 1vybA1 LYS 23 HE2 -0.11 -0.10 0.01 -0.04 2.99 2.74 1vybA1 LYS 23 HE3 -0.10 0.13 0.09 -0.04 2.99 3.07 1vybA1 ARG 24 H 0.02 0.34 -0.41 -0.55 8.46 7.85 1vybA1 ARG 24 HA -0.01 0.03 0.48 -0.75 4.34 4.08 1vybA1 ARG 24 HB2 0.03 0.14 0.15 -0.04 1.90 2.18 1vybA1 ARG 24 HB3 0.02 -0.01 0.05 -0.04 1.80 1.81 1vybA1 ARG 24 HG2 -0.01 -0.10 -0.02 -0.04 1.67 1.49 1vybA1 ARG 24 HG3 -0.00 0.12 -0.11 -0.04 1.67 1.64 1vybA1 ARG 24 HD2 0.00 -0.03 -0.12 -0.04 3.22 3.04 1vybA1 ARG 24 HD3 0.00 0.06 -0.12 -0.04 3.22 3.12 1vybA1 HIS 25 H 0.13 0.42 -0.01 -0.55 8.41 8.41 1vybA1 HIS 25 HA 0.01 0.04 0.54 -0.75 4.63 4.47 1vybA1 HIS 25 HB2 0.01 0.01 0.12 -0.04 3.26 3.37 1vybA1 HIS 25 HB3 0.01 0.07 0.21 -0.04 3.20 3.45 1vybA1 HIS 25 HD2 0.02 0.01 -0.25 -0.04 6.97 6.71 1vybA1 HIS 25 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 1vybA1 ARG 26 H 0.13 0.74 0.06 -0.55 8.46 8.84 1vybA1 ARG 26 HA 0.10 -0.00 0.46 -0.75 4.34 4.14 1vybA1 ARG 26 HB2 0.03 0.11 0.13 -0.04 1.90 2.13 1vybA1 ARG 26 HB3 0.04 -0.04 0.00 -0.04 1.80 1.76 1vybA1 ARG 26 HG2 0.11 -0.04 0.01 -0.04 1.67 1.71 1vybA1 ARG 26 HG3 0.08 0.05 -0.07 -0.04 1.67 1.69 1vybA1 ARG 26 HD2 0.03 0.02 -0.06 -0.04 3.22 3.17 1vybA1 ARG 26 HD3 0.05 -0.00 -0.04 -0.04 3.22 3.19 1vybA1 LEU 27 H 0.00 0.53 -0.29 -0.55 8.37 8.07 1vybA1 LEU 27 HA -0.01 -0.02 0.39 -0.75 4.35 3.96 1vybA1 LEU 27 HB2 -0.07 0.06 0.08 -0.04 1.64 1.66 1vybA1 LEU 27 HB3 -0.04 0.14 0.17 -0.04 1.64 1.87 1vybA1 LEU 27 HG -0.04 -0.02 -0.31 -0.04 1.64 1.23 1vybA1 LEU 27 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.73 1vybA1 LEU 27 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.66 1vybA1 ALA 28 H -0.03 0.67 -0.04 -0.55 8.40 8.45 1vybA1 ALA 28 HA -0.11 -0.02 0.37 -0.75 4.34 3.83 1vybA1 ALA 28 HB3 -0.09 0.03 0.18 -0.04 1.41 1.48 1vybA1 SER 29 H -0.11 0.69 -0.15 -0.55 8.46 8.34 1vybA1 SER 29 HA -0.07 0.01 0.44 -0.75 4.49 4.11 1vybA1 SER 29 HB2 0.04 0.10 0.12 -0.04 3.95 4.17 1vybA1 SER 29 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85 1vybA1 TRP 30 H 0.18 0.53 -0.16 -0.55 7.97 7.97 1vybA1 TRP 30 HA -0.08 0.01 0.46 -0.75 4.62 4.26 1vybA1 TRP 30 HB2 -0.07 0.02 0.13 -0.04 3.23 3.27 1vybA1 TRP 30 HB3 -0.11 0.10 0.15 -0.04 3.23 3.33 1vybA1 TRP 30 HD1 -0.08 -0.03 0.02 -0.04 7.22 7.10 1vybA1 TRP 30 HE1 -0.10 0.05 -0.03 -0.04 10.20 10.08 1vybA1 TRP 30 HE3 -0.15 0.08 -0.26 -0.04 7.59 7.22 1vybA1 TRP 30 HZ2 -0.06 0.01 -0.07 -0.04 7.44 7.27 1vybA1 TRP 30 HZ3 -0.12 -0.02 -0.17 -0.04 7.13 6.79 1vybA1 TRP 30 HH2 -0.06 -0.03 -0.13 -0.04 7.19 6.93 1vybA1 ILE 31 H 0.06 0.74 -0.05 -0.55 8.25 8.45 1vybA1 ILE 31 HA -0.41 -0.00 0.51 -0.75 4.18 3.53 1vybA1 ILE 31 HB -0.43 0.08 0.05 -0.04 1.89 1.55 1vybA1 ILE 31 HG12 -0.10 -0.05 -0.08 -0.04 1.49 1.21 1vybA1 ILE 31 HG13 0.21 0.02 -0.05 -0.04 1.21 1.36 1vybA1 ILE 31 HG23 -1.65 -0.00 -0.23 -0.04 0.93 -1.00 1vybA1 ILE 31 HD13 -0.21 -0.02 -0.17 -0.04 0.88 0.44 1vybA1 LYS 32 H -0.20 0.63 -0.12 -0.55 8.42 8.19 1vybA1 LYS 32 HA 0.14 0.01 0.39 -0.75 4.32 4.11 1vybA1 LYS 32 HB2 -0.03 0.11 0.18 -0.04 1.87 2.08 1vybA1 LYS 32 HB3 0.05 -0.07 0.00 -0.04 1.79 1.73 1vybA1 LYS 32 HG2 0.23 -0.02 0.04 -0.04 1.46 1.67 1vybA1 LYS 32 HG3 0.00 0.18 0.09 -0.04 1.46 1.70 1vybA1 LYS 32 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1vybA1 LYS 32 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.61 1vybA1 LYS 32 HE2 0.07 0.05 0.01 -0.04 2.99 3.09 1vybA1 LYS 32 HE3 -0.04 -0.02 -0.16 -0.04 2.99 2.73 1vybA1 SER 33 H -0.15 0.41 -0.27 -0.55 8.46 7.90 1vybA1 SER 33 HA -0.07 0.04 0.41 -0.75 4.49 4.11 1vybA1 SER 33 HB2 -0.23 0.04 0.14 -0.04 3.95 3.86 1vybA1 SER 33 HB3 -0.13 -0.07 0.03 -0.04 3.93 3.72 1vybA1 GLN 34 H -0.47 0.47 -0.14 -0.55 8.47 7.79 1vybA1 GLN 34 HA -0.31 0.01 0.44 -0.75 4.36 3.74 1vybA1 GLN 34 HB2 -0.71 0.08 0.09 -0.04 2.15 1.56 1vybA1 GLN 34 HB3 -0.44 -0.09 -0.12 -0.04 2.02 1.33 1vybA1 GLN 34 HG2 -1.50 0.08 0.00 -0.04 2.40 0.95 1vybA1 GLN 34 HG3 -1.73 -0.10 -0.08 -0.04 2.39 0.44 1vybA1 GLN 34 HE21 -0.22 -0.03 -0.07 -0.04 6.97 6.61 1vybA1 GLN 34 HE22 -0.54 -0.01 -0.08 -0.04 7.69 7.02 1vybA1 ASP 35 H -0.11 0.49 -0.28 -0.55 8.40 7.95 1vybA1 ASP 35 HA 0.43 0.04 0.26 -0.75 4.63 4.61 1vybA1 ASP 35 HB2 0.09 0.14 -0.12 -0.04 2.71 2.78 1vybA1 ASP 35 HB3 0.04 0.03 -0.05 -0.04 2.70 2.69 1vybA1 PRO 36 HA 0.09 0.05 0.47 -0.51 4.44 4.54 1vybA1 PRO 36 HB2 0.11 0.07 -0.23 -0.04 2.28 2.19 1vybA1 PRO 36 HB3 0.00 -0.02 -0.12 -0.04 2.02 1.84 1vybA1 PRO 36 HG2 0.14 0.00 -0.17 -0.04 2.03 1.96 1vybA1 PRO 36 HG3 -0.14 -0.04 -0.12 -0.04 2.03 1.68 1vybA1 PRO 36 HD2 -0.09 0.17 0.05 -0.04 3.68 3.78 1vybA1 PRO 36 HD3 -0.20 0.05 -0.19 -0.04 3.65 3.27 1vybA1 SER 37 H 0.11 0.12 0.33 -0.55 8.46 8.48 1vybA1 SER 37 HA 0.08 0.03 0.69 -0.75 4.49 4.54 1vybA1 SER 37 HB2 0.07 0.07 0.18 -0.04 3.95 4.22 1vybA1 SER 37 HB3 0.06 -0.02 0.12 -0.04 3.93 4.04 1vybA1 VAL 38 H 0.12 0.50 0.22 -0.55 8.24 8.53 1vybA1 VAL 38 HA 0.15 0.34 0.95 -0.75 4.13 4.82 1vybA1 VAL 38 HB 0.03 -0.07 0.07 -0.04 2.12 2.11 1vybA1 VAL 38 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.71 1vybA1 VAL 38 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.64 1vybA1 CYS 39 H 0.12 0.74 0.31 -0.55 8.50 9.12 1vybA1 CYS 39 HA 0.06 0.18 1.03 -0.75 4.58 5.10 1vybA1 CYS 39 HB2 -0.05 0.05 -0.18 -0.04 2.97 2.75 1vybA1 CYS 39 HB3 -0.05 -0.04 0.06 -0.04 2.97 2.91 1vybA1 CYS 40 H 0.05 0.82 0.37 -0.55 8.50 9.20 1vybA1 CYS 40 HA 0.05 0.21 1.02 -0.75 4.58 5.11 1vybA1 CYS 40 HB2 0.06 -0.02 0.28 -0.04 2.97 3.25 1vybA1 CYS 40 HB3 0.06 -0.05 0.02 -0.04 2.97 2.96 1vybA1 ILE 41 H 0.02 0.72 0.33 -0.55 8.25 8.77 1vybA1 ILE 41 HA -0.04 0.33 1.08 -0.75 4.18 4.80 1vybA1 ILE 41 HB -0.03 -0.05 0.03 -0.04 1.89 1.80 1vybA1 ILE 41 HG12 -0.02 0.00 -0.33 -0.04 1.49 1.11 1vybA1 ILE 41 HG13 -0.05 0.01 -0.16 -0.04 1.21 0.97 1vybA1 ILE 41 HG23 -0.10 -0.00 -0.19 -0.04 0.93 0.59 1vybA1 ILE 41 HD13 -0.02 0.02 -0.19 -0.04 0.88 0.65 1vybA1 GLN 42 H -0.11 0.50 0.40 -0.55 8.47 8.72 1vybA1 GLN 42 HA -0.07 0.26 1.15 -0.75 4.36 4.94 1vybA1 GLN 42 HB2 -0.14 -0.09 0.05 -0.04 2.15 1.93 1vybA1 GLN 42 HB3 -0.11 -0.01 0.10 -0.04 2.02 1.95 1vybA1 GLN 42 HG2 0.14 0.08 -0.07 -0.04 2.40 2.52 1vybA1 GLN 42 HG3 0.06 0.10 -0.37 -0.04 2.39 2.13 1vybA1 GLN 42 HE21 0.04 0.01 -0.19 -0.04 6.97 6.79 1vybA1 GLN 42 HE22 0.07 0.06 -0.31 -0.04 7.69 7.47 1vybA1 GLU 43 H -0.32 0.29 0.15 -0.55 8.60 8.17 1vybA1 GLU 43 HA -0.32 0.10 0.24 -0.75 4.29 3.56 1vybA1 GLU 43 HB2 -0.41 -0.05 -0.03 -0.04 2.09 1.56 1vybA1 GLU 43 HB3 -0.51 -0.01 0.22 -0.04 1.99 1.65 1vybA1 GLU 43 HG2 -0.94 -0.01 0.08 -0.04 2.34 1.44 1vybA1 GLU 43 HG3 -1.21 -0.01 -0.05 -0.04 2.34 1.03 1vybA1 THR 44 H -0.15 0.57 -0.14 -0.55 8.28 8.01 1vybA1 THR 44 HA -0.18 0.08 0.43 -0.75 4.39 3.97 1vybA1 THR 44 HB -0.06 0.03 -0.10 -0.04 4.32 4.14 1vybA1 THR 44 HG23 -0.07 0.04 -0.33 -0.04 1.22 0.82 1vybA1 HIS 45 H 0.02 0.76 -0.08 -0.55 8.41 8.57 1vybA1 HIS 45 HA -0.07 0.09 -0.09 -0.75 4.63 3.80 1vybA1 HIS 45 HB2 -0.05 -0.02 -0.13 -0.04 3.26 3.02 1vybA1 HIS 45 HB3 -0.04 -0.01 -0.15 -0.04 3.20 2.96 1vybA1 HIS 45 HD2 -0.15 0.18 -0.10 -0.04 6.97 6.85 1vybA1 HIS 45 HE1 -0.05 0.02 -0.07 -0.04 7.75 7.61 1vybA1 LEU 46 H 0.01 0.01 -0.54 -0.55 8.37 7.31 1vybA1 LEU 46 HA 0.02 0.07 0.54 -0.75 4.35 4.24 1vybA1 LEU 46 HB2 0.00 -0.06 -0.15 -0.04 1.64 1.40 1vybA1 LEU 46 HB3 0.01 0.06 -0.25 -0.04 1.64 1.42 1vybA1 LEU 46 HG -0.01 0.04 -0.30 -0.04 1.64 1.33 1vybA1 LEU 46 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.75 1vybA1 LEU 46 HD23 0.01 0.06 -0.22 -0.04 0.89 0.69 1vybA1 THR 47 H 0.02 0.08 0.01 -0.55 8.28 7.84 1vybA1 THR 47 HA 0.01 0.35 0.48 -0.75 4.39 4.47 1vybA1 THR 47 HB 0.01 0.03 0.03 -0.04 4.32 4.34 1vybA1 THR 47 HG23 0.01 0.01 -0.27 -0.04 1.22 0.92 1vybA1 CYS 48 H 0.01 0.52 0.15 -0.55 8.50 8.64 1vybA1 CYS 48 HA 0.03 0.07 0.37 -0.75 4.58 4.30 1vybA1 CYS 48 HB2 0.02 0.00 0.06 -0.04 2.97 3.02 1vybA1 CYS 48 HB3 0.02 0.17 0.02 -0.04 2.97 3.14 1vybA1 ARG 49 H 0.02 0.05 -0.33 -0.55 8.46 7.64 1vybA1 ARG 49 HA 0.02 0.17 0.63 -0.75 4.34 4.41 1vybA1 ARG 49 HB2 0.01 -0.02 -0.07 -0.04 1.90 1.78 1vybA1 ARG 49 HB3 0.01 0.04 0.02 -0.04 1.80 1.82 1vybA1 ARG 49 HG2 0.01 0.04 -0.00 -0.04 1.67 1.67 1vybA1 ARG 49 HG3 0.01 -0.05 0.02 -0.04 1.67 1.60 1vybA1 ARG 49 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1vybA1 ARG 49 HD3 0.00 0.02 -0.00 -0.04 3.22 3.20 1vybA1 ASP 50 H 0.03 0.43 -0.39 -0.55 8.40 7.93 1vybA1 ASP 50 HA 0.04 0.20 0.69 -0.75 4.63 4.81 1vybA1 ASP 50 HB2 0.02 -0.07 0.04 -0.04 2.71 2.66 1vybA1 ASP 50 HB3 0.02 0.04 0.13 -0.04 2.70 2.85 1vybA1 THR 51 H 0.08 0.25 -0.31 -0.55 8.28 7.75 1vybA1 THR 51 HA 0.03 0.06 0.22 -0.75 4.39 3.94 1vybA1 THR 51 HB 0.01 0.02 -0.02 -0.04 4.32 4.28 1vybA1 THR 51 HG23 0.04 0.01 -0.09 -0.04 1.22 1.13 1vybA1 HIS 52 H 0.23 0.10 -0.33 -0.55 8.41 7.87 1vybA1 HIS 52 HA 0.00 0.17 0.24 -0.75 4.63 4.29 1vybA1 HIS 52 HB2 0.01 -0.01 -0.02 -0.04 3.26 3.20 1vybA1 HIS 52 HB3 0.01 0.03 0.01 -0.04 3.20 3.20 1vybA1 HIS 52 HD2 0.01 -0.07 -0.06 -0.04 6.97 6.79 1vybA1 HIS 52 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.71 1vybA1 ARG 53 H 0.07 0.28 -0.61 -0.55 8.46 7.64 1vybA1 ARG 53 HA 0.04 0.03 0.44 -0.75 4.34 4.10 1vybA1 ARG 53 HB2 0.03 0.23 0.07 -0.04 1.90 2.19 1vybA1 ARG 53 HB3 0.02 0.00 -0.05 -0.04 1.80 1.73 1vybA1 ARG 53 HG2 0.03 -0.03 0.03 -0.04 1.67 1.66 1vybA1 ARG 53 HG3 0.04 -0.06 -0.03 -0.04 1.67 1.58 1vybA1 ARG 53 HD2 0.02 0.00 0.05 -0.04 3.22 3.26 1vybA1 ARG 53 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 1vybA1 LEU 54 H 0.01 0.42 -0.31 -0.55 8.37 7.95 1vybA1 LEU 54 HA -0.00 0.04 0.47 -0.75 4.35 4.10 1vybA1 LEU 54 HB2 -0.01 -0.07 -0.02 -0.04 1.64 1.50 1vybA1 LEU 54 HB3 -0.02 0.11 0.12 -0.04 1.64 1.80 1vybA1 LEU 54 HG -0.02 0.03 -0.28 -0.04 1.64 1.33 1vybA1 LEU 54 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.73 1vybA1 LEU 54 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.65 1vybA1 LYS 55 H 0.01 0.34 0.16 -0.55 8.42 8.38 1vybA1 LYS 55 HA 0.01 0.17 0.69 -0.75 4.32 4.43 1vybA1 LYS 55 HB2 0.03 -0.03 0.02 -0.04 1.87 1.84 1vybA1 LYS 55 HB3 0.03 -0.07 -0.05 -0.04 1.79 1.65 1vybA1 LYS 55 HG2 0.01 0.09 -0.70 -0.04 1.46 0.82 1vybA1 LYS 55 HG3 0.03 -0.07 -0.10 -0.04 1.46 1.27 1vybA1 LYS 55 HD2 -0.00 -0.10 -0.01 -0.04 1.69 1.53 1vybA1 LYS 55 HD3 -0.04 0.20 0.03 -0.04 1.68 1.82 1vybA1 LYS 55 HE2 -0.05 -0.07 -0.00 -0.04 2.99 2.82 1vybA1 LYS 55 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.89 1vybA1 ILE 56 H 0.07 0.33 -0.03 -0.55 8.25 8.07 1vybA1 ILE 56 HA 0.05 0.11 0.84 -0.75 4.18 4.43 1vybA1 ILE 56 HB 0.11 0.05 -0.02 -0.04 1.89 1.99 1vybA1 ILE 56 HG12 0.00 0.16 -0.53 -0.04 1.49 1.08 1vybA1 ILE 56 HG13 -0.01 -0.00 -0.33 -0.04 1.21 0.83 1vybA1 ILE 56 HG23 -0.02 0.02 -0.16 -0.04 0.93 0.74 1vybA1 ILE 56 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.59 1vybA1 LYS 57 H 0.09 0.16 0.07 -0.55 8.42 8.18 1vybA1 LYS 57 HA 0.09 -0.01 0.33 -0.75 4.32 3.98 1vybA1 LYS 57 HB2 0.09 0.03 0.12 -0.04 1.87 2.07 1vybA1 LYS 57 HB3 0.07 0.02 0.02 -0.04 1.79 1.87 1vybA1 LYS 57 HG2 0.05 0.01 0.01 -0.04 1.46 1.48 1vybA1 LYS 57 HG3 0.06 -0.01 0.03 -0.04 1.46 1.50 1vybA1 LYS 57 HD2 0.04 0.01 0.01 -0.04 1.69 1.72 1vybA1 LYS 57 HD3 0.04 0.01 0.00 -0.04 1.68 1.69 1vybA1 LYS 57 HE2 0.05 0.00 -0.01 -0.04 2.99 2.98 1vybA1 LYS 57 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 1vybA1 GLY 58 H 0.05 0.10 0.19 -0.55 8.43 8.22 1vybA1 GLY 58 HA2 -0.14 -0.02 0.39 -0.51 4.01 3.73 1vybA1 GLY 58 HA3 -0.00 0.23 0.69 -0.51 4.01 4.41 1vybA1 TRP 59 H 0.25 0.46 -0.16 -0.55 7.97 7.97 1vybA1 TRP 59 HA -0.01 0.20 0.76 -0.75 4.62 4.81 1vybA1 TRP 59 HB2 -0.01 0.02 -0.14 -0.04 3.23 3.05 1vybA1 TRP 59 HB3 -0.01 -0.03 -0.01 -0.04 3.23 3.14 1vybA1 TRP 59 HD1 0.00 -0.10 -0.64 -0.04 7.22 6.44 1vybA1 TRP 59 HE1 -0.00 0.21 -0.26 -0.04 10.20 10.11 1vybA1 TRP 59 HE3 -0.01 0.11 -0.40 -0.04 7.59 7.25 1vybA1 TRP 59 HZ2 -0.04 0.13 -0.14 -0.04 7.44 7.35 1vybA1 TRP 59 HZ3 -0.03 0.01 -0.04 -0.04 7.13 7.03 1vybA1 TRP 59 HH2 -0.05 0.05 -0.03 -0.04 7.19 7.12 1vybA1 ARG 60 H -0.03 0.09 0.01 -0.55 8.46 7.97 1vybA1 ARG 60 HA 0.03 0.07 0.25 -0.75 4.34 3.93 1vybA1 ARG 60 HB2 -0.00 -0.00 0.08 -0.04 1.90 1.93 1vybA1 ARG 60 HB3 -0.02 -0.08 0.12 -0.04 1.80 1.78 1vybA1 ARG 60 HG2 -0.03 0.01 0.01 -0.04 1.67 1.62 1vybA1 ARG 60 HG3 -0.03 0.05 -0.29 -0.04 1.67 1.36 1vybA1 ARG 60 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1vybA1 ARG 60 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.15 1vybA1 LYS 61 H -0.02 0.14 -0.05 -0.55 8.42 7.93 1vybA1 LYS 61 HA -0.15 0.06 0.59 -0.75 4.32 4.06 1vybA1 LYS 61 HB2 0.02 0.08 0.16 -0.04 1.87 2.09 1vybA1 LYS 61 HB3 -0.06 0.01 -0.00 -0.04 1.79 1.70 1vybA1 LYS 61 HG2 -0.02 0.01 0.03 -0.04 1.46 1.43 1vybA1 LYS 61 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.37 1vybA1 LYS 61 HD2 0.11 0.05 0.04 -0.04 1.69 1.84 1vybA1 LYS 61 HD3 0.23 0.03 0.03 -0.04 1.68 1.93 1vybA1 LYS 61 HE2 0.08 -0.03 0.01 -0.04 2.99 3.02 1vybA1 LYS 61 HE3 0.05 -0.03 0.01 -0.04 2.99 2.98 1vybA1 ILE 62 H -0.32 0.26 0.29 -0.55 8.25 7.93 1vybA1 ILE 62 HA -0.12 0.28 0.98 -0.75 4.18 4.57 1vybA1 ILE 62 HB -0.12 0.01 0.07 -0.04 1.89 1.82 1vybA1 ILE 62 HG12 0.04 -0.06 -0.13 -0.04 1.49 1.31 1vybA1 ILE 62 HG13 -0.01 0.06 -0.68 -0.04 1.21 0.55 1vybA1 ILE 62 HG23 -0.03 -0.03 -0.17 -0.04 0.93 0.65 1vybA1 ILE 62 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1vybA1 TYR 63 H 0.04 0.63 0.32 -0.55 8.29 8.73 1vybA1 TYR 63 HA 0.02 0.13 0.84 -0.75 4.56 4.80 1vybA1 TYR 63 HB2 0.03 -0.06 0.11 -0.04 3.06 3.10 1vybA1 TYR 63 HB3 0.04 -0.01 0.01 -0.04 2.98 2.97 1vybA1 TYR 63 HD2 0.04 0.04 -0.03 -0.04 7.15 7.16 1vybA1 TYR 63 HE2 0.08 0.01 -0.10 -0.04 6.85 6.80 1vybA1 GLN 64 H 0.09 0.25 0.17 -0.55 8.47 8.42 1vybA1 GLN 64 HA 0.05 0.26 1.11 -0.75 4.36 5.03 1vybA1 GLN 64 HB2 0.02 -0.02 -0.01 -0.04 2.15 2.09 1vybA1 GLN 64 HB3 0.02 0.02 -0.04 -0.04 2.02 1.98 1vybA1 GLN 64 HG2 0.00 0.01 -0.15 -0.04 2.40 2.22 1vybA1 GLN 64 HG3 -0.01 -0.06 -0.40 -0.04 2.39 1.88 1vybA1 GLN 64 HE21 -0.05 0.37 -0.00 -0.04 6.97 7.25 1vybA1 GLN 64 HE22 -0.07 -0.01 -0.12 -0.04 7.69 7.44 1vybA1 ALA 65 H 0.03 0.53 0.26 -0.55 8.40 8.67 1vybA1 ALA 65 HA 0.01 0.17 0.81 -0.75 4.34 4.58 1vybA1 ALA 65 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1vybA1 ASN 66 H 0.00 0.33 0.15 -0.55 8.53 8.48 1vybA1 ASN 66 HA -0.01 0.02 0.90 -0.75 4.76 4.92 1vybA1 ASN 66 HB2 0.01 -0.06 -0.15 -0.04 2.88 2.64 1vybA1 ASN 66 HB3 0.01 0.28 -0.15 -0.04 2.79 2.89 1vybA1 ASN 66 HD21 -0.00 -0.04 -0.19 -0.04 7.03 6.76 1vybA1 ASN 66 HD22 0.00 0.31 -0.08 -0.04 7.74 7.94 1vybA1 GLY 67 H -0.00 0.17 0.06 -0.55 8.43 8.11 1vybA1 GLY 67 HA2 0.01 0.33 0.80 -0.51 4.01 4.64 1vybA1 GLY 67 HA3 0.01 0.01 0.37 -0.51 4.01 3.89 1vybA1 LYS 68 H 0.01 0.16 0.17 -0.55 8.42 8.21 1vybA1 LYS 68 HA 0.01 0.03 0.71 -0.75 4.32 4.32 1vybA1 LYS 68 HB2 0.01 0.00 0.10 -0.04 1.87 1.95 1vybA1 LYS 68 HB3 0.01 0.03 0.14 -0.04 1.79 1.92 1vybA1 LYS 68 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1vybA1 LYS 68 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1vybA1 LYS 68 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1vybA1 LYS 68 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1vybA1 LYS 68 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1vybA1 LYS 68 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1vybA1 GLN 69 H 0.00 0.07 -0.15 -0.55 8.47 7.85 1vybA1 GLN 69 HA -0.01 0.21 0.84 -0.75 4.36 4.65 1vybA1 GLN 69 HB2 -0.01 -0.03 -0.02 -0.04 2.15 2.05 1vybA1 GLN 69 HB3 -0.03 0.02 -0.04 -0.04 2.02 1.93 1vybA1 GLN 69 HG2 -0.01 0.06 -0.03 -0.04 2.40 2.38 1vybA1 GLN 69 HG3 -0.00 -0.05 -0.36 -0.04 2.39 1.93 1vybA1 GLN 69 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 1vybA1 GLN 69 HE22 0.01 -0.05 -0.06 -0.04 7.69 7.54 1vybA1 LYS 70 H -0.03 0.14 0.06 -0.55 8.42 8.04 1vybA1 LYS 70 HA -0.00 0.32 0.36 -0.75 4.32 4.25 1vybA1 LYS 70 HB2 -0.04 -0.06 0.21 -0.04 1.87 1.95 1vybA1 LYS 70 HB3 -0.01 0.03 0.18 -0.04 1.79 1.95 1vybA1 LYS 70 HG2 0.01 0.10 0.05 -0.04 1.46 1.58 1vybA1 LYS 70 HG3 -0.01 -0.09 0.02 -0.04 1.46 1.34 1vybA1 LYS 70 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 1vybA1 LYS 70 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 1vybA1 LYS 70 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 1vybA1 LYS 70 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 1vybA1 LYS 71 H -0.04 0.58 0.04 -0.55 8.42 8.44 1vybA1 LYS 71 HA -0.32 0.07 0.50 -0.75 4.32 3.80 1vybA1 LYS 71 HB2 -0.08 -0.06 -0.53 -0.04 1.87 1.16 1vybA1 LYS 71 HB3 -0.04 0.01 -0.24 -0.04 1.79 1.48 1vybA1 LYS 71 HG2 0.00 0.02 -0.16 -0.04 1.46 1.27 1vybA1 LYS 71 HG3 -0.05 0.01 -0.04 -0.04 1.46 1.33 1vybA1 LYS 71 HD2 -0.01 -0.05 -0.11 -0.04 1.69 1.48 1vybA1 LYS 71 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 1vybA1 LYS 71 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1vybA1 LYS 71 HE3 -0.06 0.03 -0.14 -0.04 2.99 2.78 1vybA1 ALA 72 H -0.03 0.09 0.13 -0.55 8.40 8.03 1vybA1 ALA 72 HA -0.17 -0.00 0.37 -0.75 4.34 3.78 1vybA1 ALA 72 HB3 -0.26 0.08 0.04 -0.04 1.41 1.22 1vybA1 GLY 73 H -0.08 0.58 0.35 -0.55 8.43 8.73 1vybA1 GLY 73 HA2 -0.02 0.20 0.66 -0.51 4.01 4.34 1vybA1 GLY 73 HA3 -0.03 -0.02 0.84 -0.51 4.01 4.29 1vybA1 VAL 74 H -0.00 0.59 0.38 -0.55 8.24 8.66 1vybA1 VAL 74 HA -0.02 0.23 1.01 -0.75 4.13 4.59 1vybA1 VAL 74 HB 0.07 0.09 0.01 -0.04 2.12 2.24 1vybA1 VAL 74 HG13 0.09 0.00 -0.22 -0.04 0.97 0.81 1vybA1 VAL 74 HG23 0.06 -0.02 -0.26 -0.04 0.95 0.68 1vybA1 ALA 75 H 0.02 0.58 0.33 -0.55 8.40 8.78 1vybA1 ALA 75 HA 0.05 0.28 0.95 -0.75 4.34 4.87 1vybA1 ALA 75 HB3 0.00 -0.00 -0.14 -0.04 1.41 1.23 1vybA1 ILE 76 H 0.11 0.69 0.34 -0.55 8.25 8.84 1vybA1 ILE 76 HA 0.07 0.29 1.01 -0.75 4.18 4.80 1vybA1 ILE 76 HB 0.17 -0.04 0.14 -0.04 1.89 2.12 1vybA1 ILE 76 HG12 0.05 0.01 -0.00 -0.04 1.49 1.51 1vybA1 ILE 76 HG13 0.08 -0.09 -0.26 -0.04 1.21 0.89 1vybA1 ILE 76 HG23 0.04 0.01 -0.18 -0.04 0.93 0.76 1vybA1 ILE 76 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.76 1vybA1 LEU 77 H 0.08 0.69 0.31 -0.55 8.37 8.91 1vybA1 LEU 77 HA 0.12 0.31 1.08 -0.75 4.35 5.10 1vybA1 LEU 77 HB2 0.07 -0.08 0.08 -0.04 1.64 1.66 1vybA1 LEU 77 HB3 0.28 0.11 -0.04 -0.04 1.64 1.95 1vybA1 LEU 77 HG 0.04 0.00 -0.17 -0.04 1.64 1.47 1vybA1 LEU 77 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1vybA1 LEU 77 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.72 1vybA1 VAL 78 H 0.17 0.70 0.26 -0.55 8.24 8.82 1vybA1 VAL 78 HA 0.18 0.24 1.09 -0.75 4.13 4.88 1vybA1 VAL 78 HB 0.14 -0.04 0.11 -0.04 2.12 2.29 1vybA1 VAL 78 HG13 0.09 0.05 0.00 -0.04 0.97 1.07 1vybA1 VAL 78 HG23 0.08 -0.02 -0.20 -0.04 0.95 0.77 1vybA1 SER 79 H 0.00 0.75 0.36 -0.55 8.46 9.03 1vybA1 SER 79 HA -1.46 0.14 0.56 -0.75 4.49 2.98 1vybA1 SER 79 HB2 -1.13 0.03 0.15 -0.04 3.95 2.96 1vybA1 SER 79 HB3 -0.15 0.32 0.30 -0.04 3.93 4.37 1vybA1 ASP 80 H -0.62 0.67 0.38 -0.55 8.40 8.29 1vybA1 ASP 80 HA -0.15 0.08 0.51 -0.75 4.63 4.31 1vybA1 ASP 80 HB2 -0.24 0.02 0.13 -0.04 2.71 2.58 1vybA1 ASP 80 HB3 -0.13 0.00 0.10 -0.04 2.70 2.63 1vybA1 LYS 81 H -0.30 0.09 -0.27 -0.55 8.42 7.38 1vybA1 LYS 81 HA -0.10 0.10 0.55 -0.75 4.32 4.12 1vybA1 LYS 81 HB2 -0.15 0.05 -0.01 -0.04 1.87 1.72 1vybA1 LYS 81 HB3 -0.09 0.01 0.13 -0.04 1.79 1.80 1vybA1 LYS 81 HG2 -0.13 -0.01 -0.01 -0.04 1.46 1.27 1vybA1 LYS 81 HG3 -0.25 -0.05 0.04 -0.04 1.46 1.16 1vybA1 LYS 81 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 1vybA1 LYS 81 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.52 1vybA1 LYS 81 HE2 -0.22 -0.01 0.01 -0.04 2.99 2.73 1vybA1 LYS 81 HE3 -0.09 0.04 -0.02 -0.04 2.99 2.88 1vybA1 THR 82 H -0.11 0.53 -0.44 -0.55 8.28 7.71 1vybA1 THR 82 HA 0.00 0.09 0.84 -0.75 4.39 4.57 1vybA1 THR 82 HB 0.00 0.14 0.17 -0.04 4.32 4.59 1vybA1 THR 82 HG23 0.08 -0.02 -0.12 -0.04 1.22 1.12 1vybA1 ASP 83 H 0.03 0.15 0.06 -0.55 8.40 8.10 1vybA1 ASP 83 HA 0.04 0.20 0.74 -0.75 4.63 4.85 1vybA1 ASP 83 HB2 0.00 0.05 0.05 -0.04 2.71 2.77 1vybA1 ASP 83 HB3 0.01 -0.09 0.26 -0.04 2.70 2.84 1vybA1 PHE 84 H 0.20 0.35 -0.08 -0.55 8.34 8.26 1vybA1 PHE 84 HA 0.02 0.27 0.76 -0.75 4.62 4.91 1vybA1 PHE 84 HB2 0.04 -0.02 -0.13 -0.04 3.15 3.00 1vybA1 PHE 84 HB3 0.08 0.01 0.07 -0.04 3.06 3.18 1vybA1 PHE 84 HD2 0.03 -0.00 -0.26 -0.04 7.28 7.01 1vybA1 PHE 84 HE2 -0.06 0.01 -0.34 -0.04 7.38 6.96 1vybA1 PHE 84 HZ -0.03 -0.03 -0.58 -0.04 7.32 6.64 1vybA1 LYS 85 H -0.27 0.46 0.21 -0.55 8.42 8.27 1vybA1 LYS 85 HA -0.10 0.15 0.67 -0.75 4.32 4.29 1vybA1 LYS 85 HB2 -0.18 -0.07 0.20 -0.04 1.87 1.78 1vybA1 LYS 85 HB3 -0.11 0.06 0.04 -0.04 1.79 1.74 1vybA1 LYS 85 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.36 1vybA1 LYS 85 HG3 -0.07 0.04 -0.04 -0.04 1.46 1.34 1vybA1 LYS 85 HD2 -0.06 -0.05 0.02 -0.04 1.69 1.56 1vybA1 LYS 85 HD3 -0.05 0.01 0.00 -0.04 1.68 1.60 1vybA1 LYS 85 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 1vybA1 LYS 85 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1vybA1 PRO 86 HA -0.25 0.14 0.61 -0.51 4.44 4.43 1vybA1 PRO 86 HB2 -0.03 -0.04 -0.03 -0.04 2.28 2.14 1vybA1 PRO 86 HB3 0.06 0.02 0.02 -0.04 2.02 2.08 1vybA1 PRO 86 HG2 0.05 -0.00 0.04 -0.04 2.03 2.07 1vybA1 PRO 86 HG3 0.18 0.03 0.06 -0.04 2.03 2.25 1vybA1 PRO 86 HD2 -0.00 0.03 0.23 -0.04 3.68 3.90 1vybA1 PRO 86 HD3 0.08 0.36 0.37 -0.04 3.65 4.42 1vybA1 THR 87 H -0.07 0.57 0.43 -0.55 8.28 8.66 1vybA1 THR 87 HA -0.03 0.20 0.79 -0.75 4.39 4.59 1vybA1 THR 87 HB -0.02 -0.03 0.05 -0.04 4.32 4.28 1vybA1 THR 87 HG23 -0.08 0.01 -0.12 -0.04 1.22 1.00 1vybA1 LYS 88 H -0.00 0.35 0.30 -0.55 8.42 8.51 1vybA1 LYS 88 HA 0.01 0.11 0.59 -0.75 4.32 4.27 1vybA1 LYS 88 HB2 0.01 0.10 -0.21 -0.04 1.87 1.73 1vybA1 LYS 88 HB3 0.02 -0.07 0.03 -0.04 1.79 1.73 1vybA1 LYS 88 HG2 0.02 -0.04 -0.25 -0.04 1.46 1.15 1vybA1 LYS 88 HG3 0.02 0.04 0.03 -0.04 1.46 1.50 1vybA1 LYS 88 HD2 0.01 0.03 -0.06 -0.04 1.69 1.62 1vybA1 LYS 88 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.54 1vybA1 LYS 88 HE2 0.02 -0.03 -0.08 -0.04 2.99 2.87 1vybA1 LYS 88 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1vybA1 ILE 89 H 0.01 0.27 0.12 -0.55 8.25 8.11 1vybA1 ILE 89 HA -0.02 0.37 0.97 -0.75 4.18 4.75 1vybA1 ILE 89 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 1vybA1 ILE 89 HG12 -0.32 0.02 -0.02 -0.04 1.49 1.13 1vybA1 ILE 89 HG13 -0.16 0.11 -0.17 -0.04 1.21 0.94 1vybA1 ILE 89 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.79 1vybA1 ILE 89 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.65 1vybA1 LYS 90 H 0.05 0.63 0.23 -0.55 8.42 8.78 1vybA1 LYS 90 HA 0.05 0.17 0.93 -0.75 4.32 4.71 1vybA1 LYS 90 HB2 0.12 -0.07 0.13 -0.04 1.87 2.01 1vybA1 LYS 90 HB3 0.11 0.02 -0.00 -0.04 1.79 1.88 1vybA1 LYS 90 HG2 0.04 0.07 -0.24 -0.04 1.46 1.29 1vybA1 LYS 90 HG3 0.05 0.01 -0.16 -0.04 1.46 1.31 1vybA1 LYS 90 HD2 0.03 0.02 -0.08 -0.04 1.69 1.62 1vybA1 LYS 90 HD3 0.06 -0.01 -0.07 -0.04 1.68 1.62 1vybA1 LYS 90 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.96 1vybA1 LYS 90 HE3 0.04 0.03 -0.01 -0.04 2.99 3.00 1vybA1 ARG 91 H 0.03 0.23 0.10 -0.55 8.46 8.27 1vybA1 ARG 91 HA -0.02 0.14 0.96 -0.75 4.34 4.66 1vybA1 ARG 91 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 1vybA1 ARG 91 HB3 -0.02 0.02 0.03 -0.04 1.80 1.79 1vybA1 ARG 91 HG2 0.05 0.05 -0.16 -0.04 1.67 1.57 1vybA1 ARG 91 HG3 0.05 -0.09 -0.22 -0.04 1.67 1.37 1vybA1 ARG 91 HD2 0.04 -0.05 0.04 -0.04 3.22 3.22 1vybA1 ARG 91 HD3 0.04 0.06 0.15 -0.04 3.22 3.43 1vybA1 ASP 92 H -0.40 0.62 0.28 -0.55 8.40 8.36 1vybA1 ASP 92 HA -0.34 0.10 0.61 -0.75 4.63 4.25 1vybA1 ASP 92 HB2 -1.83 0.17 0.16 -0.04 2.71 1.17 1vybA1 ASP 92 HB3 -0.36 -0.15 0.25 -0.04 2.70 2.39 1vybA1 LYS 93 H -0.05 0.20 0.21 -0.55 8.42 8.23 1vybA1 LYS 93 HA -0.01 0.18 0.53 -0.75 4.32 4.26 1vybA1 LYS 93 HB2 0.00 0.07 0.17 -0.04 1.87 2.08 1vybA1 LYS 93 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 1vybA1 LYS 93 HG2 0.02 -0.04 -0.00 -0.04 1.46 1.39 1vybA1 LYS 93 HG3 0.01 0.05 0.15 -0.04 1.46 1.63 1vybA1 LYS 93 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 1vybA1 LYS 93 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 1vybA1 LYS 93 HE2 0.01 0.02 0.04 -0.04 2.99 3.03 1vybA1 LYS 93 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 1vybA1 GLU 94 H 0.01 0.00 -0.28 -0.55 8.60 7.79 1vybA1 GLU 94 HA 0.06 0.19 0.68 -0.75 4.29 4.47 1vybA1 GLU 94 HB2 0.19 -0.05 -0.00 -0.04 2.09 2.19 1vybA1 GLU 94 HB3 0.20 0.03 0.10 -0.04 1.99 2.28 1vybA1 GLU 94 HG2 0.06 0.04 -0.11 -0.04 2.34 2.29 1vybA1 GLU 94 HG3 0.08 -0.00 -0.02 -0.04 2.34 2.36 1vybA1 GLY 95 H -0.02 0.34 -0.51 -0.55 8.43 7.70 1vybA1 GLY 95 HA2 -0.02 0.15 -0.14 -0.51 4.01 3.49 1vybA1 GLY 95 HA3 -0.02 -0.04 0.31 -0.51 4.01 3.75 1vybA1 HIS 96 H 0.14 -0.03 -0.13 -0.55 8.41 7.85 1vybA1 HIS 96 HA 0.20 0.17 0.90 -0.75 4.63 5.15 1vybA1 HIS 96 HB2 0.29 -0.10 -0.01 -0.04 3.26 3.40 1vybA1 HIS 96 HB3 0.27 0.10 0.07 -0.04 3.20 3.60 1vybA1 HIS 96 HD2 0.06 -0.05 -0.22 -0.04 6.97 6.71 1vybA1 HIS 96 HE1 -0.16 -0.08 -0.06 -0.04 7.75 7.40 1vybA1 TYR 97 H -0.13 0.06 0.13 -0.55 8.29 7.80 1vybA1 TYR 97 HA 0.14 0.30 0.45 -0.75 4.56 4.69 1vybA1 TYR 97 HB2 0.09 0.12 0.08 -0.04 3.06 3.31 1vybA1 TYR 97 HB3 0.18 0.05 -0.01 -0.04 2.98 3.16 1vybA1 TYR 97 HD2 0.12 0.04 -0.32 -0.04 7.15 6.95 1vybA1 TYR 97 HE2 -0.01 0.03 -0.16 -0.04 6.85 6.68 1vybA1 ILE 98 H 0.23 0.66 0.31 -0.55 8.25 8.90 1vybA1 ILE 98 HA 0.13 0.23 0.64 -0.75 4.18 4.43 1vybA1 ILE 98 HB 0.06 -0.04 -0.08 -0.04 1.89 1.78 1vybA1 ILE 98 HG12 0.07 0.03 -0.40 -0.04 1.49 1.15 1vybA1 ILE 98 HG13 0.07 0.07 -0.15 -0.04 1.21 1.16 1vybA1 ILE 98 HG23 0.10 0.00 -0.17 -0.04 0.93 0.82 1vybA1 ILE 98 HD13 0.12 0.02 -0.41 -0.04 0.88 0.57 1vybA1 MET 99 H 0.14 0.60 0.29 -0.55 8.47 8.95 1vybA1 MET 99 HA 0.08 0.35 1.18 -0.75 4.52 5.36 1vybA1 MET 99 HB2 0.08 -0.04 -0.03 -0.04 2.15 2.12 1vybA1 MET 99 HB3 0.09 -0.09 0.13 -0.04 2.03 2.12 1vybA1 MET 99 HG2 0.05 0.02 -0.43 -0.04 2.63 2.22 1vybA1 MET 99 HG3 0.04 0.03 -0.22 -0.04 2.56 2.38 1vybA1 MET 99 HE3 0.04 -0.02 -0.17 -0.04 2.10 1.91 1vybA1 VAL 100 H 0.01 0.59 0.33 -0.55 8.24 8.63 1vybA1 VAL 100 HA -0.01 0.32 0.87 -0.75 4.13 4.56 1vybA1 VAL 100 HB -0.23 0.04 0.23 -0.04 2.12 2.13 1vybA1 VAL 100 HG13 -0.18 -0.00 -0.16 -0.04 0.97 0.58 1vybA1 VAL 100 HG23 -0.09 0.01 -0.16 -0.04 0.95 0.66 1vybA1 LYS 101 H 0.06 0.69 0.41 -0.55 8.42 9.03 1vybA1 LYS 101 HA 0.17 0.25 1.11 -0.75 4.32 5.10 1vybA1 LYS 101 HB2 0.04 -0.12 0.14 -0.04 1.87 1.89 1vybA1 LYS 101 HB3 0.05 0.05 0.07 -0.04 1.79 1.92 1vybA1 LYS 101 HG2 0.06 0.02 -0.02 -0.04 1.46 1.48 1vybA1 LYS 101 HG3 0.05 -0.06 -0.19 -0.04 1.46 1.22 1vybA1 LYS 101 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 1vybA1 LYS 101 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.56 1vybA1 LYS 101 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 1vybA1 LYS 101 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1vybA1 GLY 102 H 0.12 0.64 0.35 -0.55 8.43 9.00 1vybA1 GLY 102 HA2 -0.21 -0.00 0.41 -0.51 4.01 3.70 1vybA1 GLY 102 HA3 -0.76 0.12 0.38 -0.51 4.01 3.23 1vybA1 SER 103 H -0.62 0.49 0.20 -0.55 8.46 7.99 1vybA1 SER 103 HA -0.08 0.25 0.76 -0.75 4.49 4.67 1vybA1 SER 103 HB2 -0.09 -0.03 -0.45 -0.04 3.95 3.34 1vybA1 SER 103 HB3 -0.11 0.01 -0.38 -0.04 3.93 3.41 1vybA1 ILE 104 H 0.03 0.66 0.18 -0.55 8.25 8.57 1vybA1 ILE 104 HA 0.01 0.29 0.73 -0.75 4.18 4.46 1vybA1 ILE 104 HB 0.09 0.05 0.08 -0.04 1.89 2.06 1vybA1 ILE 104 HG12 0.35 0.02 -0.22 -0.04 1.49 1.61 1vybA1 ILE 104 HG13 0.37 -0.05 -0.25 -0.04 1.21 1.24 1vybA1 ILE 104 HG23 0.07 0.01 -0.07 -0.04 0.93 0.89 1vybA1 ILE 104 HD13 0.16 0.00 -0.13 -0.04 0.88 0.88 1vybA1 GLN 105 H -0.01 0.20 0.12 -0.55 8.47 8.24 1vybA1 GLN 105 HA -0.01 0.04 0.35 -0.75 4.36 3.99 1vybA1 GLN 105 HB2 0.01 0.15 0.20 -0.04 2.15 2.46 1vybA1 GLN 105 HB3 0.01 0.00 0.17 -0.04 2.02 2.16 1vybA1 GLN 105 HG2 0.02 -0.05 -0.07 -0.04 2.40 2.26 1vybA1 GLN 105 HG3 0.03 0.05 -0.34 -0.04 2.39 2.09 1vybA1 GLN 105 HE21 0.04 0.10 0.08 -0.04 6.97 7.15 1vybA1 GLN 105 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 1vybA1 GLN 106 H -0.03 0.05 -0.13 -0.55 8.47 7.82 1vybA1 GLN 106 HA -0.04 -0.01 0.21 -0.75 4.36 3.76 1vybA1 GLN 106 HB2 -0.02 0.27 0.20 -0.04 2.15 2.56 1vybA1 GLN 106 HB3 -0.03 -0.03 0.16 -0.04 2.02 2.08 1vybA1 GLN 106 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.33 1vybA1 GLN 106 HG3 -0.02 -0.11 -0.16 -0.04 2.39 2.06 1vybA1 GLN 106 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1vybA1 GLN 106 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1vybA1 GLU 107 H -0.03 0.35 -0.83 -0.55 8.60 7.55 1vybA1 GLU 107 HA -0.09 0.06 0.73 -0.75 4.29 4.25 1vybA1 GLU 107 HB2 -0.01 0.16 0.15 -0.04 2.09 2.34 1vybA1 GLU 107 HB3 -0.04 0.03 -0.01 -0.04 1.99 1.93 1vybA1 GLU 107 HG2 -0.03 -0.04 -0.01 -0.04 2.34 2.22 1vybA1 GLU 107 HG3 -0.02 0.11 -0.06 -0.04 2.34 2.33 1vybA1 GLU 108 H -0.26 0.10 0.18 -0.55 8.60 8.08 1vybA1 GLU 108 HA -0.09 0.16 0.46 -0.75 4.29 4.07 1vybA1 GLU 108 HB2 -0.55 -0.06 0.09 -0.04 2.09 1.52 1vybA1 GLU 108 HB3 -0.09 0.01 0.05 -0.04 1.99 1.92 1vybA1 GLU 108 HG2 -0.09 0.02 -0.07 -0.04 2.34 2.16 1vybA1 GLU 108 HG3 -0.16 0.03 0.07 -0.04 2.34 2.24 1vybA1 LEU 109 H 0.06 0.66 0.37 -0.55 8.37 8.91 1vybA1 LEU 109 HA 0.11 0.23 0.77 -0.75 4.35 4.71 1vybA1 LEU 109 HB2 0.11 0.11 -0.28 -0.04 1.64 1.54 1vybA1 LEU 109 HB3 0.30 -0.08 -0.08 -0.04 1.64 1.74 1vybA1 LEU 109 HG 0.09 -0.02 -0.28 -0.04 1.64 1.39 1vybA1 LEU 109 HD13 0.08 0.04 -0.03 -0.04 0.93 0.98 1vybA1 LEU 109 HD23 0.07 -0.02 -0.16 -0.04 0.89 0.74 1vybA1 THR 110 H 0.12 0.72 0.30 -0.55 8.28 8.88 1vybA1 THR 110 HA 0.11 0.17 0.94 -0.75 4.39 4.87 1vybA1 THR 110 HB 0.08 -0.08 0.05 -0.04 4.32 4.33 1vybA1 THR 110 HG23 0.05 0.02 -0.16 -0.04 1.22 1.08 1vybA1 ILE 111 H 0.05 0.75 0.30 -0.55 8.25 8.80 1vybA1 ILE 111 HA 0.04 0.27 1.07 -0.75 4.18 4.80 1vybA1 ILE 111 HB -0.07 0.01 0.13 -0.04 1.89 1.93 1vybA1 ILE 111 HG12 0.01 0.02 -0.07 -0.04 1.49 1.41 1vybA1 ILE 111 HG13 -0.00 -0.06 -0.44 -0.04 1.21 0.67 1vybA1 ILE 111 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 1vybA1 ILE 111 HD13 -0.14 0.00 -0.15 -0.04 0.88 0.55 1vybA1 LEU 112 H 0.06 0.78 0.37 -0.55 8.37 9.04 1vybA1 LEU 112 HA 0.08 0.21 1.08 -0.75 4.35 4.96 1vybA1 LEU 112 HB2 0.03 0.00 -0.07 -0.04 1.64 1.56 1vybA1 LEU 112 HB3 0.05 -0.01 0.14 -0.04 1.64 1.78 1vybA1 LEU 112 HG 0.05 -0.04 -0.42 -0.04 1.64 1.19 1vybA1 LEU 112 HD13 0.03 0.02 -0.23 -0.04 0.93 0.72 1vybA1 LEU 112 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.56 1vybA1 ASN 113 H 0.12 0.71 0.30 -0.55 8.53 9.12 1vybA1 ASN 113 HA 0.13 0.29 0.85 -0.75 4.76 5.28 1vybA1 ASN 113 HB2 0.09 0.01 0.01 -0.04 2.88 2.95 1vybA1 ASN 113 HB3 0.11 -0.02 0.17 -0.04 2.79 3.01 1vybA1 ASN 113 HD21 0.05 0.16 0.03 -0.04 7.03 7.23 1vybA1 ASN 113 HD22 0.07 0.05 -0.14 -0.04 7.74 7.68 1vybA1 ILE 114 H 0.21 0.63 0.32 -0.55 8.25 8.87 1vybA1 ILE 114 HA 0.27 0.22 1.04 -0.75 4.18 4.96 1vybA1 ILE 114 HB 0.12 -0.01 -0.24 -0.04 1.89 1.73 1vybA1 ILE 114 HG12 0.16 -0.06 -0.35 -0.04 1.49 1.20 1vybA1 ILE 114 HG13 0.35 0.16 -0.04 -0.04 1.21 1.62 1vybA1 ILE 114 HG23 0.15 0.01 -0.25 -0.04 0.93 0.79 1vybA1 ILE 114 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 1vybA1 TYR 115 H 0.31 0.88 0.25 -0.55 8.29 9.18 1vybA1 TYR 115 HA 0.08 0.11 0.80 -0.75 4.56 4.80 1vybA1 TYR 115 HB2 0.01 -0.09 0.09 -0.04 3.06 3.02 1vybA1 TYR 115 HB3 0.01 0.02 0.21 -0.04 2.98 3.18 1vybA1 TYR 115 HD2 -0.18 -0.02 0.08 -0.04 7.15 6.99 1vybA1 TYR 115 HE2 -0.06 -0.05 -0.02 -0.04 6.85 6.68 1vybA1 ALA 116 H -0.07 0.57 0.11 -0.55 8.40 8.46 1vybA1 ALA 116 HA -0.62 0.06 0.58 -0.75 4.34 3.60 1vybA1 ALA 116 HB3 -0.08 -0.01 -0.05 -0.04 1.41 1.22 1vybA1 PRO 117 HA -0.34 0.03 0.35 -0.51 4.44 3.96 1vybA1 PRO 117 HB2 -0.22 -0.05 0.03 -0.04 2.28 2.00 1vybA1 PRO 117 HB3 -0.39 0.01 0.10 -0.04 2.02 1.69 1vybA1 PRO 117 HG2 -0.33 0.14 -0.16 -0.04 2.03 1.64 1vybA1 PRO 117 HG3 -0.57 0.02 0.03 -0.04 2.03 1.46 1vybA1 PRO 117 HD2 -1.04 0.06 0.12 -0.04 3.68 2.78 1vybA1 PRO 117 HD3 -1.79 0.13 0.17 -0.04 3.65 2.12 1vybA1 ASN 118 H -0.08 0.09 0.15 -0.55 8.53 8.14 1vybA1 ASN 118 HA -0.06 0.14 0.40 -0.75 4.76 4.48 1vybA1 ASN 118 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.84 1vybA1 ASN 118 HB3 -0.02 0.02 0.03 -0.04 2.79 2.78 1vybA1 ASN 118 HD21 0.06 0.00 0.02 -0.04 7.03 7.06 1vybA1 ASN 118 HD22 -0.02 0.04 0.03 -0.04 7.74 7.75 1vybA1 THR 119 H -0.08 0.05 -0.15 -0.55 8.28 7.55 1vybA1 THR 119 HA -0.03 0.12 0.82 -0.75 4.39 4.55 1vybA1 THR 119 HB -0.05 -0.01 0.06 -0.04 4.32 4.28 1vybA1 THR 119 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.05 1vybA1 GLY 120 H -0.02 0.15 0.13 -0.55 8.43 8.15 1vybA1 GLY 120 HA2 -0.00 -0.03 0.30 -0.51 4.01 3.77 1vybA1 GLY 120 HA3 -0.01 0.11 0.43 -0.51 4.01 4.03 1vybA1 ALA 121 H -0.02 0.17 -0.22 -0.55 8.40 7.78 1vybA1 ALA 121 HA -0.05 0.04 0.09 -0.75 4.34 3.67 1vybA1 ALA 121 HB3 -0.02 0.16 -0.06 -0.04 1.41 1.44 1vybA1 PRO 122 HA -0.01 0.13 0.33 -0.51 4.44 4.37 1vybA1 PRO 122 HB2 0.00 0.05 -0.34 -0.04 2.28 1.95 1vybA1 PRO 122 HB3 0.01 0.09 -0.07 -0.04 2.02 2.02 1vybA1 PRO 122 HG2 0.01 -0.08 -0.08 -0.04 2.03 1.84 1vybA1 PRO 122 HG3 0.02 0.09 -0.03 -0.04 2.03 2.06 1vybA1 PRO 122 HD2 0.01 -0.07 -0.08 -0.04 3.68 3.50 1vybA1 PRO 122 HD3 0.02 0.28 0.06 -0.04 3.65 3.96 1vybA1 ARG 123 H 0.01 0.10 -0.37 -0.55 8.46 7.66 1vybA1 ARG 123 HA -0.02 0.07 0.33 -0.75 4.34 3.96 1vybA1 ARG 123 HB2 0.00 -0.07 0.04 -0.04 1.90 1.82 1vybA1 ARG 123 HB3 0.02 0.11 0.06 -0.04 1.80 1.94 1vybA1 ARG 123 HG2 -0.01 0.04 -0.14 -0.04 1.67 1.52 1vybA1 ARG 123 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.64 1vybA1 ARG 123 HD2 0.00 0.01 -0.02 -0.04 3.22 3.16 1vybA1 ARG 123 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 1vybA1 PHE 124 H 0.13 0.49 -0.15 -0.55 8.34 8.26 1vybA1 PHE 124 HA -0.08 -0.00 0.41 -0.75 4.62 4.19 1vybA1 PHE 124 HB2 -0.10 0.06 0.08 -0.04 3.15 3.15 1vybA1 PHE 124 HB3 -0.11 0.16 0.16 -0.04 3.06 3.23 1vybA1 PHE 124 HD2 -0.12 0.02 -0.11 -0.04 7.28 7.02 1vybA1 PHE 124 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.16 1vybA1 PHE 124 HZ 0.12 -0.11 -0.09 -0.04 7.32 7.20 1vybA1 ILE 125 H 0.07 0.63 -0.10 -0.55 8.25 8.30 1vybA1 ILE 125 HA -0.19 -0.01 0.35 -0.75 4.18 3.58 1vybA1 ILE 125 HB -0.14 0.10 0.08 -0.04 1.89 1.88 1vybA1 ILE 125 HG12 -0.25 -0.07 -0.08 -0.04 1.49 1.05 1vybA1 ILE 125 HG13 0.08 0.04 0.02 -0.04 1.21 1.31 1vybA1 ILE 125 HG23 -0.41 -0.01 -0.18 -0.04 0.93 0.29 1vybA1 ILE 125 HD13 -0.27 -0.00 -0.11 -0.04 0.88 0.46 1vybA1 LYS 126 H -0.09 0.52 -0.17 -0.55 8.42 8.12 1vybA1 LYS 126 HA -0.10 0.03 0.34 -0.75 4.32 3.83 1vybA1 LYS 126 HB2 -0.06 0.01 0.05 -0.04 1.87 1.84 1vybA1 LYS 126 HB3 -0.07 0.08 0.07 -0.04 1.79 1.84 1vybA1 LYS 126 HG2 -0.06 -0.01 -0.20 -0.04 1.46 1.15 1vybA1 LYS 126 HG3 -0.05 -0.01 -0.01 -0.04 1.46 1.35 1vybA1 LYS 126 HD2 -0.03 0.07 -0.18 -0.04 1.69 1.51 1vybA1 LYS 126 HD3 -0.03 -0.04 -0.12 -0.04 1.68 1.45 1vybA1 LYS 126 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 1vybA1 LYS 126 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.85 1vybA1 GLN 127 H -0.17 0.48 -0.31 -0.55 8.47 7.93 1vybA1 GLN 127 HA -0.13 0.02 0.36 -0.75 4.36 3.86 1vybA1 GLN 127 HB2 -0.13 0.02 0.09 -0.04 2.15 2.09 1vybA1 GLN 127 HB3 -0.29 0.13 0.13 -0.04 2.02 1.95 1vybA1 GLN 127 HG2 -0.13 -0.03 -0.04 -0.04 2.40 2.16 1vybA1 GLN 127 HG3 -0.17 -0.04 -0.17 -0.04 2.39 1.98 1vybA1 GLN 127 HE21 -0.05 -0.00 -0.02 -0.04 6.97 6.86 1vybA1 GLN 127 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.57 1vybA1 VAL 128 H -0.39 0.53 -0.14 -0.55 8.24 7.69 1vybA1 VAL 128 HA -0.38 -0.02 0.37 -0.75 4.13 3.34 1vybA1 VAL 128 HB -0.39 0.12 0.09 -0.04 2.12 1.90 1vybA1 VAL 128 HG13 -0.66 -0.02 -0.20 -0.04 0.97 0.05 1vybA1 VAL 128 HG23 -0.74 0.04 -0.05 -0.04 0.95 0.15 1vybA1 LEU 129 H -0.21 0.58 -0.17 -0.55 8.37 8.03 1vybA1 LEU 129 HA -0.13 -0.00 0.25 -0.75 4.35 3.70 1vybA1 LEU 129 HB2 -0.10 0.16 0.02 -0.04 1.64 1.68 1vybA1 LEU 129 HB3 -0.08 0.01 -0.13 -0.04 1.64 1.40 1vybA1 LEU 129 HG -0.15 0.27 -0.05 -0.04 1.64 1.66 1vybA1 LEU 129 HD13 -0.07 -0.02 -0.18 -0.04 0.93 0.62 1vybA1 LEU 129 HD23 -0.10 -0.03 -0.13 -0.04 0.89 0.59 1vybA1 SER 130 H -0.12 0.45 -0.27 -0.55 8.46 7.97 1vybA1 SER 130 HA -0.06 0.05 0.50 -0.75 4.49 4.22 1vybA1 SER 130 HB2 -0.07 0.01 0.08 -0.04 3.95 3.93 1vybA1 SER 130 HB3 -0.09 0.08 0.15 -0.04 3.93 4.04 1vybA1 ASP 131 H -0.12 0.59 -0.04 -0.55 8.40 8.27 1vybA1 ASP 131 HA -0.06 -0.00 0.43 -0.75 4.63 4.25 1vybA1 ASP 131 HB2 -0.15 0.09 0.15 -0.04 2.71 2.76 1vybA1 ASP 131 HB3 -0.06 -0.08 -0.01 -0.04 2.70 2.52 1vybA1 LEU 132 H -0.12 0.60 -0.32 -0.55 8.37 7.98 1vybA1 LEU 132 HA -0.04 0.08 0.65 -0.75 4.35 4.28 1vybA1 LEU 132 HB2 -0.12 0.13 -0.01 -0.04 1.64 1.60 1vybA1 LEU 132 HB3 -0.06 -0.11 0.06 -0.04 1.64 1.50 1vybA1 LEU 132 HG -0.22 0.06 -0.11 -0.04 1.64 1.34 1vybA1 LEU 132 HD13 -0.19 -0.03 -0.15 -0.04 0.93 0.51 1vybA1 LEU 132 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1vybA1 GLN 133 H -0.05 0.47 -0.46 -0.55 8.47 7.88 1vybA1 GLN 133 HA -0.04 0.10 0.12 -0.75 4.36 3.78 1vybA1 GLN 133 HB2 -0.04 0.07 0.19 -0.04 2.15 2.33 1vybA1 GLN 133 HB3 -0.03 -0.06 0.11 -0.04 2.02 1.99 1vybA1 GLN 133 HG2 -0.03 -0.01 -0.19 -0.04 2.40 2.14 1vybA1 GLN 133 HG3 -0.04 0.02 0.01 -0.04 2.39 2.34 1vybA1 GLN 133 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.82 1vybA1 GLN 133 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.57 1vybA1 ARG 134 H -0.02 0.12 -0.19 -0.55 8.46 7.82 1vybA1 ARG 134 HA -0.01 0.12 0.39 -0.75 4.34 4.09 1vybA1 ARG 134 HB2 -0.01 -0.00 0.05 -0.04 1.90 1.90 1vybA1 ARG 134 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 1vybA1 ARG 134 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.55 1vybA1 ARG 134 HG3 -0.00 0.01 -0.20 -0.04 1.67 1.44 1vybA1 ARG 134 HD2 -0.00 -0.00 -0.03 -0.04 3.22 3.15 1vybA1 ARG 134 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1vybA1 ASP 135 H -0.01 0.35 -0.41 -0.55 8.40 7.78 1vybA1 ASP 135 HA 0.01 0.13 0.69 -0.75 4.63 4.71 1vybA1 ASP 135 HB2 -0.00 0.09 -0.02 -0.04 2.71 2.74 1vybA1 ASP 135 HB3 0.02 -0.07 -0.04 -0.04 2.70 2.56 1vybA1 LEU 136 H -0.02 0.39 -0.15 -0.55 8.37 8.04 1vybA1 LEU 136 HA 0.01 -0.05 0.57 -0.75 4.35 4.13 1vybA1 LEU 136 HB2 -0.03 0.09 0.12 -0.04 1.64 1.78 1vybA1 LEU 136 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1vybA1 LEU 136 HG -0.03 0.20 -0.07 -0.04 1.64 1.69 1vybA1 LEU 136 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.69 1vybA1 LEU 136 HD23 -0.00 -0.02 -0.22 -0.04 0.89 0.61 1vybA1 ASP 137 H 0.02 0.11 0.08 -0.55 8.40 8.06 1vybA1 ASP 137 HA -0.03 0.22 0.40 -0.75 4.63 4.46 1vybA1 ASP 137 HB2 -0.03 -0.12 0.14 -0.04 2.71 2.65 1vybA1 ASP 137 HB3 0.01 0.15 -0.07 -0.04 2.70 2.75 1vybA1 SER 138 H -0.20 0.17 0.11 -0.55 8.46 8.00 1vybA1 SER 138 HA -0.11 0.19 0.58 -0.75 4.49 4.39 1vybA1 SER 138 HB2 -0.18 -0.05 0.21 -0.04 3.95 3.89 1vybA1 SER 138 HB3 -0.15 0.06 0.12 -0.04 3.93 3.92 1vybA1 HIS 139 H -0.08 0.03 -0.55 -0.55 8.41 7.26 1vybA1 HIS 139 HA 0.02 0.24 0.82 -0.75 4.63 4.96 1vybA1 HIS 139 HB2 0.03 -0.08 -0.07 -0.04 3.26 3.10 1vybA1 HIS 139 HB3 0.04 0.25 0.08 -0.04 3.20 3.53 1vybA1 HIS 139 HD2 0.02 0.09 -0.07 -0.04 6.97 6.96 1vybA1 HIS 139 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 1vybA1 THR 140 H 0.03 0.17 -0.16 -0.55 8.28 7.76 1vybA1 THR 140 HA 0.07 0.26 0.78 -0.75 4.39 4.75 1vybA1 THR 140 HB 0.02 0.01 0.05 -0.04 4.32 4.36 1vybA1 THR 140 HG23 0.03 -0.01 -0.28 -0.04 1.22 0.92 1vybA1 LEU 141 H 0.06 0.83 0.48 -0.55 8.37 9.19 1vybA1 LEU 141 HA 0.07 0.23 0.99 -0.75 4.35 4.88 1vybA1 LEU 141 HB2 0.06 -0.02 0.16 -0.04 1.64 1.79 1vybA1 LEU 141 HB3 0.07 -0.02 -0.01 -0.04 1.64 1.64 1vybA1 LEU 141 HG 0.06 0.00 -0.29 -0.04 1.64 1.37 1vybA1 LEU 141 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 1vybA1 LEU 141 HD23 0.05 0.01 -0.04 -0.04 0.89 0.88 1vybA1 ILE 142 H 0.11 0.90 0.31 -0.55 8.25 9.01 1vybA1 ILE 142 HA 0.11 0.28 1.03 -0.75 4.18 4.85 1vybA1 ILE 142 HB 0.20 -0.10 0.05 -0.04 1.89 1.99 1vybA1 ILE 142 HG12 0.05 0.03 -0.16 -0.04 1.49 1.36 1vybA1 ILE 142 HG13 0.07 -0.06 -0.43 -0.04 1.21 0.75 1vybA1 ILE 142 HG23 0.16 -0.01 -0.20 -0.04 0.93 0.84 1vybA1 ILE 142 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 1vybA1 MET 143 H 0.16 0.74 0.40 -0.55 8.47 9.22 1vybA1 MET 143 HA 0.16 0.22 0.94 -0.75 4.52 5.09 1vybA1 MET 143 HB2 0.07 0.02 0.18 -0.04 2.15 2.39 1vybA1 MET 143 HB3 0.09 -0.01 -0.11 -0.04 2.03 1.96 1vybA1 MET 143 HG2 0.10 0.05 0.02 -0.04 2.63 2.77 1vybA1 MET 143 HG3 0.09 -0.05 -0.10 -0.04 2.56 2.46 1vybA1 MET 143 HE3 0.07 -0.01 -0.16 -0.04 2.10 1.96 1vybA1 GLY 144 H 0.07 0.49 0.37 -0.55 8.43 8.81 1vybA1 GLY 144 HA2 0.10 -0.01 0.20 -0.51 4.01 3.80 1vybA1 GLY 144 HA3 0.23 0.36 1.02 -0.51 4.01 5.11 1vybA1 ASP 145 H 0.23 0.54 0.29 -0.55 8.40 8.91 1vybA1 ASP 145 HA 0.10 0.11 0.75 -0.75 4.63 4.83 1vybA1 ASP 145 HB2 -0.06 -0.02 0.04 -0.04 2.71 2.64 1vybA1 ASP 145 HB3 0.23 0.00 0.27 -0.04 2.70 3.17 1vybA1 PHE 146 H 0.32 0.47 0.30 -0.55 8.34 8.87 1vybA1 PHE 146 HA 0.07 0.04 0.43 -0.75 4.62 4.41 1vybA1 PHE 146 HB2 0.26 0.17 0.03 -0.04 3.15 3.57 1vybA1 PHE 146 HB3 0.07 -0.02 -0.05 -0.04 3.06 3.02 1vybA1 PHE 146 HD2 0.01 -0.04 -0.36 -0.04 7.28 6.86 1vybA1 PHE 146 HE2 0.02 -0.01 -0.32 -0.04 7.38 7.03 1vybA1 PHE 146 HZ 0.06 0.03 -0.26 -0.04 7.32 7.12 1vybA1 ASN 147 H 0.17 0.12 -0.16 -0.55 8.53 8.11 1vybA1 ASN 147 HA 0.04 -0.06 0.24 -0.75 4.76 4.22 1vybA1 ASN 147 HB2 -0.04 0.11 -0.60 -0.04 2.88 2.31 1vybA1 ASN 147 HB3 -0.02 0.01 0.14 -0.04 2.79 2.87 1vybA1 ASN 147 HD21 0.05 -0.15 -0.10 -0.04 7.03 6.80 1vybA1 ASN 147 HD22 -0.19 0.63 -0.27 -0.04 7.74 7.86 1vybA1 THR 148 H 0.22 0.17 -0.39 -0.55 8.28 7.74 1vybA1 THR 148 HA 0.09 0.08 0.41 -0.75 4.39 4.21 1vybA1 THR 148 HB 0.07 0.05 -0.18 -0.04 4.32 4.22 1vybA1 THR 148 HG23 0.16 -0.00 -0.27 -0.04 1.22 1.06 1vybA1 PRO 149 HA 0.24 0.28 0.73 -0.51 4.44 5.19 1vybA1 PRO 149 HB2 0.09 0.07 -0.03 -0.04 2.28 2.36 1vybA1 PRO 149 HB3 0.10 0.11 -0.02 -0.04 2.02 2.18 1vybA1 PRO 149 HG2 0.06 -0.03 -0.06 -0.04 2.03 1.95 1vybA1 PRO 149 HG3 0.06 0.06 -0.04 -0.04 2.03 2.07 1vybA1 PRO 149 HD2 0.07 0.05 0.18 -0.04 3.68 3.93 1vybA1 PRO 149 HD3 0.08 0.12 0.05 -0.04 3.65 3.85 1vybA1 LEU 150 H 0.11 0.10 0.18 -0.55 8.37 8.21 1vybA1 LEU 150 HA 0.00 0.23 0.86 -0.75 4.35 4.69 1vybA1 LEU 150 HB2 -0.06 -0.03 0.04 -0.04 1.64 1.55 1vybA1 LEU 150 HB3 -0.03 0.01 0.05 -0.04 1.64 1.62 1vybA1 LEU 150 HG -0.67 0.04 -0.27 -0.04 1.64 0.69 1vybA1 LEU 150 HD13 -0.29 -0.01 -0.10 -0.04 0.93 0.49 1vybA1 LEU 150 HD23 0.05 0.03 -0.12 -0.04 0.89 0.82 1vybA1 SER 151 H 0.07 0.10 0.17 -0.55 8.46 8.26 1vybA1 SER 151 HA 0.03 0.20 0.61 -0.75 4.49 4.58 1vybA1 SER 151 HB2 0.04 0.05 0.16 -0.04 3.95 4.15 1vybA1 SER 151 HB3 0.04 0.06 -0.18 -0.04 3.93 3.81 1vybA1 THR 152 H 0.04 0.20 0.12 -0.55 8.28 8.09 1vybA1 THR 152 HA 0.04 0.18 0.21 -0.75 4.39 4.07 1vybA1 THR 152 HB 0.03 0.15 -0.09 -0.04 4.32 4.37 1vybA1 THR 152 HG23 0.02 -0.01 0.01 -0.04 1.22 1.19 1vybA1 LEU 153 H 0.05 0.04 -0.20 -0.55 8.37 7.72 1vybA1 LEU 153 HA 0.06 0.16 0.45 -0.75 4.35 4.27 1vybA1 LEU 153 HB2 0.07 -0.09 0.07 -0.04 1.64 1.64 1vybA1 LEU 153 HB3 0.07 0.28 0.09 -0.04 1.64 2.04 1vybA1 LEU 153 HG 0.05 -0.13 0.02 -0.04 1.64 1.53 1vybA1 LEU 153 HD13 0.05 0.04 0.00 -0.04 0.93 0.99 1vybA1 LEU 153 HD23 0.05 0.02 -0.00 -0.04 0.89 0.91 1vybA1 ASP 154 H 0.08 0.26 -0.41 -0.55 8.40 7.78 1vybA1 ASP 154 HA 0.09 0.19 0.66 -0.75 4.63 4.82 1vybA1 ASP 154 HB2 0.11 0.11 0.20 -0.04 2.71 3.08 1vybA1 ASP 154 HB3 0.13 0.09 0.35 -0.04 2.70 3.23 1vybA1 ARG 155 H 0.07 0.50 -0.30 -0.55 8.46 8.19 1vybA1 ARG 155 HA 0.09 0.19 0.89 -0.75 4.34 4.75 1vybA1 ARG 155 HB2 0.06 0.10 0.07 -0.04 1.90 2.08 1vybA1 ARG 155 HB3 0.05 -0.22 0.04 -0.04 1.80 1.63 1vybA1 ARG 155 HG2 0.07 0.01 0.11 -0.04 1.67 1.82 1vybA1 ARG 155 HG3 0.07 0.02 -0.25 -0.04 1.67 1.47 1vybA1 ARG 155 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.15 1vybA1 ARG 155 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.16 1vybA1 SER 156 H 0.10 0.71 0.33 -0.55 8.46 9.06 1vybA1 SER 156 HA 0.08 0.17 0.48 -0.75 4.49 4.46 1vybA1 SER 156 HB2 0.13 0.07 0.13 -0.04 3.95 4.24 1vybA1 SER 156 HB3 0.15 0.02 0.18 -0.04 3.93 4.24 1vybA1 THR 157 H 0.05 0.01 -0.19 -0.55 8.28 7.60 1vybA1 THR 157 HA 0.04 0.16 0.57 -0.75 4.39 4.41 1vybA1 THR 157 HB 0.01 0.04 0.08 -0.04 4.32 4.41 1vybA1 THR 157 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 1vybA1 ARG 158 H 0.04 0.38 -0.34 -0.55 8.46 7.99 1vybA1 ARG 158 HA 0.04 0.21 0.29 -0.75 4.34 4.13 1vybA1 ARG 158 HB2 0.03 0.18 -0.09 -0.04 1.90 1.97 1vybA1 ARG 158 HB3 0.03 -0.10 0.17 -0.04 1.80 1.86 1vybA1 ARG 158 HG2 0.04 -0.04 -0.01 -0.04 1.67 1.62 1vybA1 ARG 158 HG3 0.04 0.12 -0.11 -0.04 1.67 1.68 1vybA1 ARG 158 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 1vybA1 ARG 158 HD3 0.03 0.02 -0.06 -0.04 3.22 3.17 1vybA1 GLN 159 H 0.02 -0.08 -0.42 -0.55 8.47 7.45 1vybA1 GLN 159 HA 0.01 0.06 0.38 -0.75 4.36 4.06 1vybA1 GLN 159 HB2 0.00 0.03 -0.01 -0.04 2.15 2.14 1vybA1 GLN 159 HB3 0.01 -0.09 0.00 -0.04 2.02 1.91 1vybA1 GLN 159 HG2 0.01 0.27 -0.28 -0.04 2.40 2.36 1vybA1 GLN 159 HG3 0.00 -0.06 0.01 -0.04 2.39 2.30 1vybA1 GLN 159 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1vybA1 GLN 159 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 1vybA1 LYS 160 H 0.01 0.08 0.14 -0.55 8.42 8.09 1vybA1 LYS 160 HA 0.02 -0.00 0.35 -0.75 4.32 3.93 1vybA1 LYS 160 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1vybA1 LYS 160 HB3 0.01 0.03 0.13 -0.04 1.79 1.92 1vybA1 LYS 160 HG2 0.01 -0.07 0.01 -0.04 1.46 1.36 1vybA1 LYS 160 HG3 0.01 0.11 -0.25 -0.04 1.46 1.29 1vybA1 LYS 160 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1vybA1 LYS 160 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1vybA1 LYS 160 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 1vybA1 LYS 160 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1vybA1 VAL 161 H 0.02 0.05 0.08 -0.55 8.24 7.83 1vybA1 VAL 161 HA 0.02 0.13 0.41 -0.75 4.13 3.94 1vybA1 VAL 161 HB 0.02 -0.06 -0.04 -0.04 2.12 2.00 1vybA1 VAL 161 HG13 0.04 -0.01 -0.43 -0.04 0.97 0.53 1vybA1 VAL 161 HG23 0.01 0.03 -0.15 -0.04 0.95 0.81 1vybA1 ASN 162 H 0.01 0.07 0.12 -0.55 8.53 8.18 1vybA1 ASN 162 HA 0.01 0.22 0.33 -0.75 4.76 4.56 1vybA1 ASN 162 HB2 0.00 -0.06 0.18 -0.04 2.88 2.96 1vybA1 ASN 162 HB3 0.01 0.15 0.10 -0.04 2.79 3.00 1vybA1 ASN 162 HD21 0.01 0.02 0.04 -0.04 7.03 7.05 1vybA1 ASN 162 HD22 0.01 0.10 0.05 -0.04 7.74 7.85 1vybA1 LYS 163 H 0.00 0.20 0.15 -0.55 8.42 8.22 1vybA1 LYS 163 HA 0.00 0.14 0.50 -0.75 4.32 4.20 1vybA1 LYS 163 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.93 1vybA1 LYS 163 HB3 -0.00 0.06 0.01 -0.04 1.79 1.82 1vybA1 LYS 163 HG2 -0.00 0.06 0.06 -0.04 1.46 1.54 1vybA1 LYS 163 HG3 0.00 -0.01 0.10 -0.04 1.46 1.51 1vybA1 LYS 163 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1vybA1 LYS 163 HD3 -0.00 0.02 0.01 -0.04 1.68 1.68 1vybA1 LYS 163 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1vybA1 LYS 163 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 1vybA1 ASP 164 H 0.00 0.10 -0.12 -0.55 8.40 7.84 1vybA1 ASP 164 HA -0.00 0.13 0.36 -0.75 4.63 4.36 1vybA1 ASP 164 HB2 0.00 -0.02 0.01 -0.04 2.71 2.66 1vybA1 ASP 164 HB3 0.00 -0.03 -0.13 -0.04 2.70 2.50 1vybA1 THR 165 H 0.01 0.06 -0.34 -0.55 8.28 7.46 1vybA1 THR 165 HA 0.01 0.07 0.54 -0.75 4.39 4.25 1vybA1 THR 165 HB 0.02 0.09 -0.01 -0.04 4.32 4.38 1vybA1 THR 165 HG23 0.02 0.03 -0.07 -0.04 1.22 1.16 1vybA1 GLN 166 H 0.00 0.46 -0.18 -0.55 8.47 8.21 1vybA1 GLN 166 HA 0.00 0.05 0.39 -0.75 4.36 4.05 1vybA1 GLN 166 HB2 0.00 0.07 0.18 -0.04 2.15 2.36 1vybA1 GLN 166 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.99 1vybA1 GLN 166 HG2 0.00 -0.02 -0.02 -0.04 2.40 2.32 1vybA1 GLN 166 HG3 0.00 0.17 -0.11 -0.04 2.39 2.41 1vybA1 GLN 166 HE21 0.00 -0.06 -0.07 -0.04 6.97 6.80 1vybA1 GLN 166 HE22 0.00 0.38 -0.10 -0.04 7.69 7.93 1vybA1 GLU 167 H -0.00 0.58 -0.12 -0.55 8.60 8.51 1vybA1 GLU 167 HA -0.00 0.02 0.41 -0.75 4.29 3.96 1vybA1 GLU 167 HB2 -0.01 0.06 0.14 -0.04 2.09 2.23 1vybA1 GLU 167 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 1vybA1 GLU 167 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.30 1vybA1 GLU 167 HG3 -0.00 0.12 0.06 -0.04 2.34 2.48 1vybA1 LEU 168 H -0.01 0.44 -0.27 -0.55 8.37 7.98 1vybA1 LEU 168 HA -0.02 0.00 0.44 -0.75 4.35 4.02 1vybA1 LEU 168 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 1vybA1 LEU 168 HB3 -0.00 0.16 0.19 -0.04 1.64 1.95 1vybA1 LEU 168 HG -0.00 0.00 -0.37 -0.04 1.64 1.23 1vybA1 LEU 168 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.73 1vybA1 LEU 168 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1vybA1 ASN 169 H 0.00 0.63 -0.07 -0.55 8.53 8.55 1vybA1 ASN 169 HA 0.02 -0.01 0.51 -0.75 4.76 4.52 1vybA1 ASN 169 HB2 0.00 0.13 0.19 -0.04 2.88 3.16 1vybA1 ASN 169 HB3 0.00 -0.04 0.02 -0.04 2.79 2.73 1vybA1 ASN 169 HD21 0.01 0.34 0.12 -0.04 7.03 7.45 1vybA1 ASN 169 HD22 0.00 -0.08 -0.00 -0.04 7.74 7.62 1vybA1 SER 170 H 0.01 0.52 -0.14 -0.55 8.46 8.30 1vybA1 SER 170 HA 0.05 0.02 0.50 -0.75 4.49 4.30 1vybA1 SER 170 HB2 0.01 0.10 0.12 -0.04 3.95 4.14 1vybA1 SER 170 HB3 0.03 -0.03 -0.02 -0.04 3.93 3.86 1vybA1 ALA 171 H 0.01 0.50 -0.18 -0.55 8.40 8.18 1vybA1 ALA 171 HA -0.00 0.02 0.49 -0.75 4.34 4.09 1vybA1 ALA 171 HB3 -0.02 0.02 0.06 -0.04 1.41 1.42 1vybA1 LEU 172 H 0.01 0.66 -0.05 -0.55 8.37 8.45 1vybA1 LEU 172 HA 0.01 -0.00 0.44 -0.75 4.35 4.05 1vybA1 LEU 172 HB2 0.05 0.12 0.14 -0.04 1.64 1.91 1vybA1 LEU 172 HB3 0.05 -0.01 -0.12 -0.04 1.64 1.51 1vybA1 LEU 172 HG 0.01 0.18 -0.03 -0.04 1.64 1.75 1vybA1 LEU 172 HD13 0.07 -0.04 -0.15 -0.04 0.93 0.77 1vybA1 LEU 172 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1vybA1 HIS 173 H 0.13 0.47 -0.25 -0.55 8.41 8.21 1vybA1 HIS 173 HA -0.00 0.05 0.29 -0.75 4.63 4.22 1vybA1 HIS 173 HB2 0.00 0.01 0.13 -0.04 3.26 3.36 1vybA1 HIS 173 HB3 -0.00 0.11 0.20 -0.04 3.20 3.46 1vybA1 HIS 173 HD2 -0.00 0.00 -0.04 -0.04 6.97 6.88 1vybA1 HIS 173 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.69 1vybA1 GLN 174 H 0.03 0.47 -0.13 -0.55 8.47 8.30 1vybA1 GLN 174 HA -0.10 -0.01 0.43 -0.75 4.36 3.93 1vybA1 GLN 174 HB2 -0.01 0.11 0.18 -0.04 2.15 2.39 1vybA1 GLN 174 HB3 -0.03 -0.03 -0.02 -0.04 2.02 1.90 1vybA1 GLN 174 HG2 0.02 0.05 0.06 -0.04 2.40 2.49 1vybA1 GLN 174 HG3 -0.00 -0.07 -0.00 -0.04 2.39 2.28 1vybA1 GLN 174 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1vybA1 GLN 174 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 1vybA1 ALA 175 H -0.03 0.40 -0.37 -0.55 8.40 7.85 1vybA1 ALA 175 HA -0.04 0.11 0.64 -0.75 4.34 4.29 1vybA1 ALA 175 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 1vybA1 ASP 176 H -0.10 0.45 -0.39 -0.55 8.40 7.81 1vybA1 ASP 176 HA -0.08 0.05 0.31 -0.75 4.63 4.16 1vybA1 ASP 176 HB2 -0.07 0.05 -0.25 -0.04 2.71 2.40 1vybA1 ASP 176 HB3 -0.05 -0.02 0.24 -0.04 2.70 2.83 1vybA1 LEU 177 H 0.00 0.55 -0.14 -0.55 8.37 8.24 1vybA1 LEU 177 HA 0.02 0.19 0.66 -0.75 4.35 4.47 1vybA1 LEU 177 HB2 0.03 -0.01 -0.06 -0.04 1.64 1.56 1vybA1 LEU 177 HB3 0.04 -0.10 -0.16 -0.04 1.64 1.38 1vybA1 LEU 177 HG -0.01 0.22 -0.46 -0.04 1.64 1.35 1vybA1 LEU 177 HD13 0.00 -0.02 -0.15 -0.04 0.93 0.73 1vybA1 LEU 177 HD23 0.02 -0.01 -0.32 -0.04 0.89 0.54 1vybA1 ILE 178 H 0.05 0.63 0.27 -0.55 8.25 8.64 1vybA1 ILE 178 HA 0.06 0.15 0.77 -0.75 4.18 4.41 1vybA1 ILE 178 HB 0.04 -0.00 -0.06 -0.04 1.89 1.83 1vybA1 ILE 178 HG12 0.03 0.13 -0.14 -0.04 1.49 1.47 1vybA1 ILE 178 HG13 0.04 -0.13 -0.36 -0.04 1.21 0.72 1vybA1 ILE 178 HG23 0.05 0.00 -0.28 -0.04 0.93 0.67 1vybA1 ILE 178 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1vybA1 ASP 179 H 0.05 0.19 0.08 -0.55 8.40 8.18 1vybA1 ASP 179 HA 0.08 0.12 0.71 -0.75 4.63 4.80 1vybA1 ASP 179 HB2 0.05 0.05 0.06 -0.04 2.71 2.83 1vybA1 ASP 179 HB3 0.07 0.03 0.17 -0.04 2.70 2.92 1vybA1 ILE 180 H 0.09 0.49 0.40 -0.55 8.25 8.68 1vybA1 ILE 180 HA 0.03 0.09 0.35 -0.75 4.18 3.90 1vybA1 ILE 180 HB 0.08 0.03 -0.02 -0.04 1.89 1.94 1vybA1 ILE 180 HG12 0.03 0.04 -0.12 -0.04 1.49 1.40 1vybA1 ILE 180 HG13 0.05 -0.01 -0.05 -0.04 1.21 1.16 1vybA1 ILE 180 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 1vybA1 ILE 180 HD13 0.05 0.01 -0.24 -0.04 0.88 0.65 1vybA1 TYR 181 H 0.21 0.19 -0.01 -0.55 8.29 8.12 1vybA1 TYR 181 HA 0.08 0.13 0.32 -0.75 4.56 4.34 1vybA1 TYR 181 HB2 0.06 -0.03 0.09 -0.04 3.06 3.14 1vybA1 TYR 181 HB3 0.08 -0.05 0.04 -0.04 2.98 3.01 1vybA1 TYR 181 HD2 0.08 0.01 -0.22 -0.04 7.15 6.98 1vybA1 TYR 181 HE2 0.01 -0.04 -0.23 -0.04 6.85 6.54 1vybA1 ARG 182 H 0.22 -0.01 -0.24 -0.55 8.46 7.88 1vybA1 ARG 182 HA 0.18 0.20 0.27 -0.75 4.34 4.23 1vybA1 ARG 182 HB2 0.16 -0.08 0.03 -0.04 1.90 1.97 1vybA1 ARG 182 HB3 0.10 0.02 0.02 -0.04 1.80 1.89 1vybA1 ARG 182 HG2 0.08 -0.09 -0.04 -0.04 1.67 1.58 1vybA1 ARG 182 HG3 0.07 0.06 -0.13 -0.04 1.67 1.62 1vybA1 ARG 182 HD2 0.08 0.02 0.05 -0.04 3.22 3.33 1vybA1 ARG 182 HD3 0.11 0.12 0.06 -0.04 3.22 3.47 1vybA1 THR 183 H 0.04 0.38 -0.32 -0.55 8.28 7.83 1vybA1 THR 183 HA -0.00 0.03 0.48 -0.75 4.39 4.14 1vybA1 THR 183 HB -0.02 0.09 0.09 -0.04 4.32 4.43 1vybA1 THR 183 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 1vybA1 LEU 184 H -0.14 0.43 -0.14 -0.55 8.37 7.98 1vybA1 LEU 184 HA -0.23 0.08 0.68 -0.75 4.35 4.13 1vybA1 LEU 184 HB2 -0.39 0.08 0.13 -0.04 1.64 1.42 1vybA1 LEU 184 HB3 -0.86 -0.05 -0.04 -0.04 1.64 0.65 1vybA1 LEU 184 HG -0.21 0.04 0.03 -0.04 1.64 1.45 1vybA1 LEU 184 HD13 -0.10 0.04 -0.06 -0.04 0.93 0.77 1vybA1 LEU 184 HD23 -0.14 -0.01 -0.18 -0.04 0.89 0.51 1vybA1 HIS 185 H -0.15 0.36 -0.30 -0.55 8.41 7.77 1vybA1 HIS 185 HA -0.05 0.14 0.79 -0.75 4.63 4.75 1vybA1 HIS 185 HB2 -0.14 0.01 0.13 -0.04 3.26 3.22 1vybA1 HIS 185 HB3 -0.03 -0.15 0.13 -0.04 3.20 3.11 1vybA1 HIS 185 HD2 -1.35 -0.08 -0.03 -0.04 6.97 5.47 1vybA1 HIS 185 HE1 -0.10 -0.01 0.04 -0.04 7.75 7.63 1vybA1 PRO 186 HA 0.06 0.14 0.45 -0.51 4.44 4.58 1vybA1 PRO 186 HB2 0.03 -0.04 -0.00 -0.04 2.28 2.22 1vybA1 PRO 186 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 1vybA1 PRO 186 HG2 0.01 -0.05 0.04 -0.04 2.03 2.00 1vybA1 PRO 186 HG3 -0.00 0.08 0.05 -0.04 2.03 2.11 1vybA1 PRO 186 HD2 -0.01 0.10 -0.04 -0.04 3.68 3.70 1vybA1 PRO 186 HD3 -0.05 0.30 -0.45 -0.04 3.65 3.42 1vybA1 LYS 187 H 0.07 0.09 -0.30 -0.55 8.42 7.72 1vybA1 LYS 187 HA 0.05 0.17 0.63 -0.75 4.32 4.42 1vybA1 LYS 187 HB2 0.04 -0.00 0.03 -0.04 1.87 1.90 1vybA1 LYS 187 HB3 0.04 -0.01 0.09 -0.04 1.79 1.87 1vybA1 LYS 187 HG2 0.03 -0.00 -0.01 -0.04 1.46 1.43 1vybA1 LYS 187 HG3 0.03 0.01 -0.00 -0.04 1.46 1.45 1vybA1 LYS 187 HD2 0.03 0.11 -0.54 -0.04 1.69 1.25 1vybA1 LYS 187 HD3 0.03 -0.02 -0.13 -0.04 1.68 1.52 1vybA1 LYS 187 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1vybA1 LYS 187 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 1vybA1 SER 188 H 0.11 0.37 -0.30 -0.55 8.46 8.10 1vybA1 SER 188 HA 0.07 -0.05 0.29 -0.75 4.49 4.04 1vybA1 SER 188 HB2 0.16 0.01 0.10 -0.04 3.95 4.19 1vybA1 SER 188 HB3 0.22 0.13 0.09 -0.04 3.93 4.33 1vybA1 THR 189 H 0.05 0.09 0.11 -0.55 8.28 7.98 1vybA1 THR 189 HA 0.07 0.34 0.75 -0.75 4.39 4.79 1vybA1 THR 189 HB 0.05 -0.04 0.23 -0.04 4.32 4.52 1vybA1 THR 189 HG23 0.05 0.06 -0.05 -0.04 1.22 1.23 1vybA1 GLU 190 H 0.05 0.06 -0.13 -0.55 8.60 8.04 1vybA1 GLU 190 HA -0.02 0.14 0.72 -0.75 4.29 4.38 1vybA1 GLU 190 HB2 -0.03 -0.01 -0.04 -0.04 2.09 1.97 1vybA1 GLU 190 HB3 -0.12 0.02 0.05 -0.04 1.99 1.90 1vybA1 GLU 190 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 1vybA1 GLU 190 HG3 -0.00 -0.11 -0.03 -0.04 2.34 2.16 1vybA1 TYR 191 H -0.33 0.25 0.15 -0.55 8.29 7.80 1vybA1 TYR 191 HA -0.01 0.14 0.65 -0.75 4.56 4.59 1vybA1 TYR 191 HB2 0.12 -0.03 -0.05 -0.04 3.06 3.05 1vybA1 TYR 191 HB3 0.06 0.11 -0.44 -0.04 2.98 2.67 1vybA1 TYR 191 HD2 -0.00 -0.00 -0.27 -0.04 7.15 6.84 1vybA1 TYR 191 HE2 -0.11 0.03 -0.12 -0.04 6.85 6.60 1vybA1 THR 192 H 0.18 0.43 0.41 -0.55 8.28 8.75 1vybA1 THR 192 HA 0.02 0.23 0.99 -0.75 4.39 4.87 1vybA1 THR 192 HB 0.07 0.08 0.28 -0.04 4.32 4.71 1vybA1 THR 192 HG23 -0.11 0.02 -0.15 -0.04 1.22 0.94 1vybA1 PHE 193 H 0.38 0.35 0.33 -0.55 8.34 8.84 1vybA1 PHE 193 HA -0.04 0.30 1.03 -0.75 4.62 5.16 1vybA1 PHE 193 HB2 -0.26 -0.02 -0.17 -0.04 3.15 2.65 1vybA1 PHE 193 HB3 -0.05 -0.07 0.04 -0.04 3.06 2.94 1vybA1 PHE 193 HD2 -0.42 0.07 -0.06 -0.04 7.28 6.82 1vybA1 PHE 193 HE2 -0.13 -0.06 -0.05 -0.04 7.38 7.10 1vybA1 PHE 193 HZ -0.07 -0.04 0.03 -0.04 7.32 7.19 1vybA1 PHE 194 H -0.69 0.32 0.24 -0.55 8.34 7.66 1vybA1 PHE 194 HA -0.54 0.21 1.06 -0.75 4.62 4.60 1vybA1 PHE 194 HB2 -0.30 0.01 -0.01 -0.04 3.15 2.81 1vybA1 PHE 194 HB3 -0.38 0.01 0.14 -0.04 3.06 2.79 1vybA1 PHE 194 HD2 -1.11 0.01 -0.13 -0.04 7.28 6.01 1vybA1 PHE 194 HE2 -0.79 0.01 -0.15 -0.04 7.38 6.41 1vybA1 PHE 194 HZ -0.33 0.04 -0.04 -0.04 7.32 6.94 1vybA1 SER 195 H -0.78 0.76 0.25 -0.55 8.46 8.15 1vybA1 SER 195 HA -0.50 0.16 0.90 -0.75 4.49 4.29 1vybA1 SER 195 HB2 0.01 0.04 0.01 -0.04 3.95 3.97 1vybA1 SER 195 HB3 -0.24 0.03 0.13 -0.04 3.93 3.81 1vybA1 ALA 196 H -0.56 0.23 0.15 -0.55 8.40 7.67 1vybA1 ALA 196 HA -0.80 0.08 0.43 -0.75 4.34 3.30 1vybA1 ALA 196 HB3 -0.11 0.03 0.07 -0.04 1.41 1.36 1vybA1 PRO 197 HA -0.21 0.12 0.53 -0.51 4.44 4.38 1vybA1 PRO 197 HB2 -0.58 0.01 -0.03 -0.04 2.28 1.64 1vybA1 PRO 197 HB3 -0.32 0.06 0.07 -0.04 2.02 1.79 1vybA1 PRO 197 HG2 -0.16 0.04 0.05 -0.04 2.03 1.92 1vybA1 PRO 197 HG3 -0.15 0.07 0.06 -0.04 2.03 1.97 1vybA1 PRO 197 HD2 -0.27 -0.02 -0.06 -0.04 3.68 3.29 1vybA1 PRO 197 HD3 -0.21 0.09 0.15 -0.04 3.65 3.63 1vybA1 HIS 198 H -0.26 0.11 -0.28 -0.55 8.41 7.43 1vybA1 HIS 198 HA -0.03 0.27 0.91 -0.75 4.63 5.02 1vybA1 HIS 198 HB2 -0.10 -0.07 -0.01 -0.04 3.26 3.05 1vybA1 HIS 198 HB3 -0.04 0.03 0.07 -0.04 3.20 3.23 1vybA1 HIS 198 HD2 -0.05 -0.03 -0.06 -0.04 6.97 6.78 1vybA1 HIS 198 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.64 1vybA1 HIS 199 H -0.17 0.18 -0.16 -0.55 8.41 7.72 1vybA1 HIS 199 HA -0.16 0.00 0.31 -0.75 4.63 4.03 1vybA1 HIS 199 HB2 0.03 0.01 -0.03 -0.04 3.26 3.23 1vybA1 HIS 199 HB3 0.04 0.12 0.32 -0.04 3.20 3.63 1vybA1 HIS 199 HD2 0.17 -0.00 0.10 -0.04 6.97 7.19 1vybA1 HIS 199 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.72 1vybA1 THR 200 H -0.41 0.26 0.03 -0.55 8.28 7.62 1vybA1 THR 200 HA -0.06 0.30 0.97 -0.75 4.39 4.84 1vybA1 THR 200 HB -0.00 -0.10 0.09 -0.04 4.32 4.27 1vybA1 THR 200 HG23 0.04 0.07 -0.26 -0.04 1.22 1.03 1vybA1 TYR 201 H 0.10 0.18 0.25 -0.55 8.29 8.27 1vybA1 TYR 201 HA -0.15 0.25 1.10 -0.75 4.56 5.00 1vybA1 TYR 201 HB2 -0.19 -0.01 0.08 -0.04 3.06 2.90 1vybA1 TYR 201 HB3 -0.69 0.03 0.02 -0.04 2.98 2.29 1vybA1 TYR 201 HD2 -0.76 -0.01 -0.06 -0.04 7.15 6.29 1vybA1 TYR 201 HE2 -0.38 0.05 -0.09 -0.04 6.85 6.39 1vybA1 SER 202 H 0.15 0.63 0.41 -0.55 8.46 9.10 1vybA1 SER 202 HA 0.14 0.27 0.70 -0.75 4.49 4.84 1vybA1 SER 202 HB2 0.11 0.10 -0.01 -0.04 3.95 4.11 1vybA1 SER 202 HB3 0.10 -0.01 -0.06 -0.04 3.93 3.92 1vybA1 LYS 203 H 0.10 0.84 0.31 -0.55 8.42 9.11 1vybA1 LYS 203 HA 0.00 -0.13 0.96 -0.75 4.32 4.40 1vybA1 LYS 203 HB2 -0.00 0.24 0.16 -0.04 1.87 2.23 1vybA1 LYS 203 HB3 0.00 -0.04 0.30 -0.04 1.79 2.02 1vybA1 LYS 203 HG2 -0.43 0.10 -0.06 -0.04 1.46 1.02 1vybA1 LYS 203 HG3 -0.23 -0.08 0.03 -0.04 1.46 1.14 1vybA1 LYS 203 HD2 -0.29 0.04 -0.14 -0.04 1.69 1.26 1vybA1 LYS 203 HD3 -0.12 -0.03 -0.03 -0.04 1.68 1.45 1vybA1 LYS 203 HE2 -0.56 0.04 -0.07 -0.04 2.99 2.36 1vybA1 LYS 203 HE3 -1.08 -0.03 -0.09 -0.04 2.99 1.75 1vybA1 ILE 204 H 0.02 0.11 0.05 -0.55 8.25 7.88 1vybA1 ILE 204 HA 0.12 0.40 0.67 -0.75 4.18 4.62 1vybA1 ILE 204 HB 0.08 -0.19 0.03 -0.04 1.89 1.78 1vybA1 ILE 204 HG12 0.07 0.02 -0.06 -0.04 1.49 1.48 1vybA1 ILE 204 HG13 0.11 -0.01 -0.22 -0.04 1.21 1.05 1vybA1 ILE 204 HG23 0.07 0.00 -0.40 -0.04 0.93 0.57 1vybA1 ILE 204 HD13 -0.27 0.02 -0.09 -0.04 0.88 0.50 1vybA1 ASP 205 H -0.19 0.03 0.10 -0.55 8.40 7.79 1vybA1 ASP 205 HA -0.12 0.21 1.00 -0.75 4.63 4.96 1vybA1 ASP 205 HB2 -0.10 0.00 0.10 -0.04 2.71 2.67 1vybA1 ASP 205 HB3 -0.07 0.08 0.02 -0.04 2.70 2.68 1vybA1 HIS 206 H -0.28 0.59 0.37 -0.55 8.41 8.55 1vybA1 HIS 206 HA -0.22 0.14 0.87 -0.75 4.63 4.66 1vybA1 HIS 206 HB2 -1.62 0.00 -0.11 -0.04 3.26 1.50 1vybA1 HIS 206 HB3 -0.43 -0.02 -0.11 -0.04 3.20 2.59 1vybA1 HIS 206 HD2 -0.41 -0.01 -0.31 -0.04 6.97 6.19 1vybA1 HIS 206 HE1 -0.02 -0.13 0.02 -0.04 7.75 7.58 1vybA1 ILE 207 H 0.05 0.14 0.15 -0.55 8.25 8.04 1vybA1 ILE 207 HA 0.06 0.31 0.75 -0.75 4.18 4.55 1vybA1 ILE 207 HB 0.12 -0.12 0.13 -0.04 1.89 1.98 1vybA1 ILE 207 HG12 0.05 0.09 -0.00 -0.04 1.49 1.59 1vybA1 ILE 207 HG13 0.03 -0.12 -0.41 -0.04 1.21 0.67 1vybA1 ILE 207 HG23 0.08 0.02 -0.15 -0.04 0.93 0.84 1vybA1 ILE 207 HD13 0.10 0.03 -0.24 -0.04 0.88 0.72 1vybA1 VAL 208 H 0.13 0.90 0.33 -0.55 8.24 9.06 1vybA1 VAL 208 HA 0.10 0.11 1.07 -0.75 4.13 4.65 1vybA1 VAL 208 HB 0.25 0.05 0.06 -0.04 2.12 2.45 1vybA1 VAL 208 HG13 0.11 0.01 -0.23 -0.04 0.97 0.82 1vybA1 VAL 208 HG23 0.17 -0.04 -0.22 -0.04 0.95 0.82 1vybA1 GLY 209 H 0.07 0.57 0.36 -0.55 8.43 8.87 1vybA1 GLY 209 HA2 0.06 0.12 0.51 -0.51 4.01 4.19 1vybA1 GLY 209 HA3 0.05 0.08 0.43 -0.51 4.01 4.06 1vybA1 SER 210 H 0.03 0.47 0.27 -0.55 8.46 8.69 1vybA1 SER 210 HA -0.00 0.33 0.51 -0.75 4.49 4.57 1vybA1 SER 210 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 1vybA1 SER 210 HB3 -0.03 -0.04 0.20 -0.04 3.93 4.01 1vybA1 LYS 211 H -0.00 0.71 0.38 -0.55 8.42 8.95 1vybA1 LYS 211 HA 0.01 0.05 0.51 -0.75 4.32 4.14 1vybA1 LYS 211 HB2 0.01 0.04 0.01 -0.04 1.87 1.88 1vybA1 LYS 211 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 1vybA1 LYS 211 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 1vybA1 LYS 211 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1vybA1 LYS 211 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.65 1vybA1 LYS 211 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1vybA1 LYS 211 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 1vybA1 LYS 211 HE3 0.04 0.03 -0.08 -0.04 2.99 2.94 1vybA1 ALA 212 H -0.02 0.13 -0.07 -0.55 8.40 7.89 1vybA1 ALA 212 HA -0.01 0.06 0.47 -0.75 4.34 4.11 1vybA1 ALA 212 HB3 -0.04 0.05 0.15 -0.04 1.41 1.53 1vybA1 LEU 213 H 0.01 0.32 -0.41 -0.55 8.37 7.74 1vybA1 LEU 213 HA 0.03 0.15 0.70 -0.75 4.35 4.47 1vybA1 LEU 213 HB2 0.03 0.14 -0.00 -0.04 1.64 1.77 1vybA1 LEU 213 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 1vybA1 LEU 213 HG 0.05 0.07 0.03 -0.04 1.64 1.75 1vybA1 LEU 213 HD13 0.07 -0.00 -0.22 -0.04 0.93 0.73 1vybA1 LEU 213 HD23 0.11 0.01 -0.02 -0.04 0.89 0.95 1vybA1 LEU 214 H 0.01 0.46 -0.30 -0.55 8.37 7.98 1vybA1 LEU 214 HA -0.00 -0.00 0.30 -0.75 4.35 3.89 1vybA1 LEU 214 HB2 0.00 0.06 0.18 -0.04 1.64 1.84 1vybA1 LEU 214 HB3 -0.00 -0.02 0.10 -0.04 1.64 1.67 1vybA1 LEU 214 HG -0.02 0.03 -0.16 -0.04 1.64 1.45 1vybA1 LEU 214 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1vybA1 LEU 214 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1vybA1 SER 215 H -0.00 0.18 -0.17 -0.55 8.46 7.92 1vybA1 SER 215 HA -0.02 0.09 0.34 -0.75 4.49 4.15 1vybA1 SER 215 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.98 1vybA1 SER 215 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.94 1vybA1 LYS 216 H -0.01 0.35 -0.51 -0.55 8.42 7.69 1vybA1 LYS 216 HA -0.04 0.09 0.80 -0.75 4.32 4.41 1vybA1 LYS 216 HB2 0.00 0.17 0.09 -0.04 1.87 2.09 1vybA1 LYS 216 HB3 -0.02 -0.07 0.13 -0.04 1.79 1.79 1vybA1 LYS 216 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1vybA1 LYS 216 HG3 0.01 -0.06 -0.06 -0.04 1.46 1.30 1vybA1 LYS 216 HD2 0.04 -0.03 0.02 -0.04 1.69 1.67 1vybA1 LYS 216 HD3 0.02 0.16 -0.01 -0.04 1.68 1.81 1vybA1 LYS 216 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1vybA1 LYS 216 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 1vybA1 CYS 217 H -0.03 0.58 -0.13 -0.55 8.50 8.38 1vybA1 CYS 217 HA -0.03 0.06 0.68 -0.75 4.58 4.54 1vybA1 CYS 217 HB2 -0.03 0.16 0.22 -0.04 2.97 3.28 1vybA1 CYS 217 HB3 -0.03 -0.08 -0.01 -0.04 2.97 2.81 1vybA1 LYS 218 H -0.08 0.40 0.34 -0.55 8.42 8.53 1vybA1 LYS 218 HA -0.06 0.08 0.47 -0.75 4.32 4.06 1vybA1 LYS 218 HB2 -0.18 -0.02 0.03 -0.04 1.87 1.66 1vybA1 LYS 218 HB3 -0.07 0.00 0.10 -0.04 1.79 1.77 1vybA1 LYS 218 HG2 0.03 -0.04 -0.08 -0.04 1.46 1.33 1vybA1 LYS 218 HG3 -0.00 -0.00 -0.17 -0.04 1.46 1.24 1vybA1 LYS 218 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1vybA1 LYS 218 HD3 -0.06 -0.03 -0.03 -0.04 1.68 1.53 1vybA1 LYS 218 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 1vybA1 LYS 218 HE3 0.09 0.00 -0.03 -0.04 2.99 3.01 1vybA1 ARG 219 H -0.02 0.31 0.21 -0.55 8.46 8.42 1vybA1 ARG 219 HA -0.01 0.19 0.77 -0.75 4.34 4.54 1vybA1 ARG 219 HB2 0.02 -0.08 -0.03 -0.04 1.90 1.77 1vybA1 ARG 219 HB3 0.03 0.01 -0.05 -0.04 1.80 1.75 1vybA1 ARG 219 HG2 0.01 0.13 0.01 -0.04 1.67 1.78 1vybA1 ARG 219 HG3 0.01 -0.06 -0.48 -0.04 1.67 1.09 1vybA1 ARG 219 HD2 0.03 0.01 -0.07 -0.04 3.22 3.14 1vybA1 ARG 219 HD3 0.03 -0.03 -0.09 -0.04 3.22 3.09 1vybA1 THR 220 H 0.07 0.34 0.19 -0.55 8.28 8.33 1vybA1 THR 220 HA 0.08 0.40 0.83 -0.75 4.39 4.95 1vybA1 THR 220 HB 0.03 0.02 -0.13 -0.04 4.32 4.20 1vybA1 THR 220 HG23 -0.23 -0.02 -0.07 -0.04 1.22 0.86 1vybA1 GLU 221 H 0.16 0.48 0.36 -0.55 8.60 9.06 1vybA1 GLU 221 HA 0.16 0.11 0.76 -0.75 4.29 4.57 1vybA1 GLU 221 HB2 0.04 0.06 0.05 -0.04 2.09 2.19 1vybA1 GLU 221 HB3 0.04 0.08 -0.14 -0.04 1.99 1.92 1vybA1 GLU 221 HG2 0.06 -0.03 -0.11 -0.04 2.34 2.21 1vybA1 GLU 221 HG3 0.04 -0.01 -0.28 -0.04 2.34 2.05 1vybA1 ILE 222 H 0.07 0.17 0.19 -0.55 8.25 8.14 1vybA1 ILE 222 HA 0.01 0.30 0.95 -0.75 4.18 4.68 1vybA1 ILE 222 HB -0.05 -0.05 0.13 -0.04 1.89 1.88 1vybA1 ILE 222 HG12 -0.21 0.07 -0.09 -0.04 1.49 1.21 1vybA1 ILE 222 HG13 -0.19 -0.09 -0.21 -0.04 1.21 0.68 1vybA1 ILE 222 HG23 -0.11 0.04 -0.13 -0.04 0.93 0.69 1vybA1 ILE 222 HD13 -0.32 0.00 -0.18 -0.04 0.88 0.35 1vybA1 ILE 223 H 0.04 0.70 0.21 -0.55 8.25 8.65 1vybA1 ILE 223 HA 0.02 0.11 0.85 -0.75 4.18 4.41 1vybA1 ILE 223 HB 0.23 -0.10 0.08 -0.04 1.89 2.07 1vybA1 ILE 223 HG12 0.03 0.07 -0.21 -0.04 1.49 1.34 1vybA1 ILE 223 HG13 0.06 -0.10 -0.60 -0.04 1.21 0.53 1vybA1 ILE 223 HG23 0.15 0.05 -0.06 -0.04 0.93 1.03 1vybA1 ILE 223 HD13 0.02 0.00 -0.17 -0.04 0.88 0.70 1vybA1 THR 224 H -0.03 0.15 0.12 -0.55 8.28 7.97 1vybA1 THR 224 HA -0.04 0.06 0.63 -0.75 4.39 4.28 1vybA1 THR 224 HB -0.05 0.03 0.09 -0.04 4.32 4.34 1vybA1 THR 224 HG23 -0.11 0.01 0.02 -0.04 1.22 1.10 1vybA1 ASN 225 H -0.06 0.31 0.21 -0.55 8.53 8.44 1vybA1 ASN 225 HA -0.24 0.13 0.62 -0.75 4.76 4.52 1vybA1 ASN 225 HB2 -0.34 -0.12 0.14 -0.04 2.88 2.52 1vybA1 ASN 225 HB3 -0.05 0.20 -0.30 -0.04 2.79 2.60 1vybA1 ASN 225 HD21 -0.17 0.41 0.16 -0.04 7.03 7.39 1vybA1 ASN 225 HD22 -0.11 0.11 -0.01 -0.04 7.74 7.69 1vybA1 TYR 226 H -0.17 0.17 0.15 -0.55 8.29 7.89 1vybA1 TYR 226 HA -0.03 0.22 0.79 -0.75 4.56 4.78 1vybA1 TYR 226 HB2 -0.01 0.01 0.04 -0.04 3.06 3.06 1vybA1 TYR 226 HB3 -0.02 0.03 0.12 -0.04 2.98 3.08 1vybA1 TYR 226 HD2 0.01 0.05 -0.08 -0.04 7.15 7.09 1vybA1 TYR 226 HE2 0.02 0.01 -0.06 -0.04 6.85 6.78 1vybA1 LEU 227 H -0.17 -0.00 -0.08 -0.55 8.37 7.58 1vybA1 LEU 227 HA -0.07 0.08 0.39 -0.75 4.35 4.01 1vybA1 LEU 227 HB2 -0.42 -0.02 0.05 -0.04 1.64 1.22 1vybA1 LEU 227 HB3 -0.26 0.08 -0.06 -0.04 1.64 1.36 1vybA1 LEU 227 HG -0.36 -0.11 0.00 -0.04 1.64 1.14 1vybA1 LEU 227 HD13 -0.87 0.01 -0.05 -0.04 0.93 -0.03 1vybA1 LEU 227 HD23 -0.09 0.05 -0.18 -0.04 0.89 0.63 1vybA1 SER 228 H -0.09 0.17 -0.14 -0.55 8.46 7.85 1vybA1 SER 228 HA -0.04 0.24 0.74 -0.75 4.49 4.68 1vybA1 SER 228 HB2 -0.13 0.12 -0.17 -0.04 3.95 3.74 1vybA1 SER 228 HB3 -0.16 0.00 -0.02 -0.04 3.93 3.71 1vybA1 ASP 229 H 0.09 0.15 0.11 -0.55 8.40 8.21 1vybA1 ASP 229 HA 0.04 0.18 0.72 -0.75 4.63 4.81 1vybA1 ASP 229 HB2 0.06 -0.02 0.24 -0.04 2.71 2.95 1vybA1 ASP 229 HB3 0.07 0.03 0.12 -0.04 2.70 2.88 1vybA1 HIS 230 H 0.16 0.13 -0.21 -0.55 8.41 7.95 1vybA1 HIS 230 HA 0.18 0.37 1.12 -0.75 4.63 5.54 1vybA1 HIS 230 HB2 -0.01 0.06 0.09 -0.04 3.26 3.37 1vybA1 HIS 230 HB3 0.03 0.13 0.01 -0.04 3.20 3.33 1vybA1 HIS 230 HD2 0.10 -0.08 -0.21 -0.04 6.97 6.73 1vybA1 HIS 230 HE1 -0.23 -0.05 -0.06 -0.04 7.75 7.36 1vybA1 SER 231 H 0.10 0.43 0.34 -0.55 8.46 8.78 1vybA1 SER 231 HA -0.01 0.14 0.75 -0.75 4.49 4.61 1vybA1 SER 231 HB2 -0.02 -0.09 0.22 -0.04 3.95 4.02 1vybA1 SER 231 HB3 -0.03 0.05 -0.07 -0.04 3.93 3.84 1vybA1 ALA 232 H 0.04 0.60 0.35 -0.55 8.40 8.85 1vybA1 ALA 232 HA 0.03 0.18 0.83 -0.75 4.34 4.63 1vybA1 ALA 232 HB3 0.23 -0.01 0.08 -0.04 1.41 1.67 1vybA1 ILE 233 H 0.05 0.49 0.41 -0.55 8.25 8.65 1vybA1 ILE 233 HA 0.05 0.30 0.91 -0.75 4.18 4.70 1vybA1 ILE 233 HB 0.02 -0.06 -0.03 -0.04 1.89 1.78 1vybA1 ILE 233 HG12 -0.14 0.06 -0.20 -0.04 1.49 1.17 1vybA1 ILE 233 HG13 -0.06 -0.03 -0.34 -0.04 1.21 0.75 1vybA1 ILE 233 HG23 0.12 0.00 -0.13 -0.04 0.93 0.88 1vybA1 ILE 233 HD13 -0.21 -0.01 -0.31 -0.04 0.88 0.31 1vybA1 LYS 234 H 0.10 0.54 0.35 -0.55 8.42 8.86 1vybA1 LYS 234 HA 0.06 0.26 0.95 -0.75 4.32 4.84 1vybA1 LYS 234 HB2 0.04 -0.03 -0.16 -0.04 1.87 1.69 1vybA1 LYS 234 HB3 0.05 -0.04 0.04 -0.04 1.79 1.81 1vybA1 LYS 234 HG2 0.03 -0.01 -0.32 -0.04 1.46 1.13 1vybA1 LYS 234 HG3 0.02 0.01 -0.14 -0.04 1.46 1.31 1vybA1 LYS 234 HD2 -0.04 -0.01 -0.13 -0.04 1.69 1.47 1vybA1 LYS 234 HD3 -0.00 -0.04 -0.15 -0.04 1.68 1.45 1vybA1 LYS 234 HE2 0.01 -0.04 -0.15 -0.04 2.99 2.76 1vybA1 LYS 234 HE3 -0.02 0.04 -0.14 -0.04 2.99 2.82 1vybA1 LEU 235 H 0.06 0.73 0.39 -0.55 8.37 9.00 1vybA1 LEU 235 HA 0.06 0.27 1.06 -0.75 4.35 4.98 1vybA1 LEU 235 HB2 0.08 -0.07 -0.01 -0.04 1.64 1.59 1vybA1 LEU 235 HB3 0.06 -0.00 0.15 -0.04 1.64 1.81 1vybA1 LEU 235 HG 0.03 -0.00 -0.40 -0.04 1.64 1.23 1vybA1 LEU 235 HD13 0.02 0.03 -0.02 -0.04 0.93 0.92 1vybA1 LEU 235 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.75 1vybA1 GLU 236 H 0.02 0.75 0.35 -0.55 8.60 9.18 1vybA1 GLU 236 HA 0.04 0.23 1.02 -0.75 4.29 4.82 1vybA1 GLU 236 HB2 0.04 0.00 0.02 -0.04 2.09 2.11 1vybA1 GLU 236 HB3 0.02 -0.10 0.22 -0.04 1.99 2.09 1vybA1 GLU 236 HG2 -0.01 -0.05 -0.22 -0.04 2.34 2.02 1vybA1 GLU 236 HG3 0.11 0.06 -0.06 -0.04 2.34 2.41 1vybA1 LEU 237 H 0.02 0.83 0.36 -0.55 8.37 9.03 1vybA1 LEU 237 HA -0.05 0.26 0.98 -0.75 4.35 4.78 1vybA1 LEU 237 HB2 0.02 -0.08 -0.15 -0.04 1.64 1.39 1vybA1 LEU 237 HB3 0.02 -0.05 0.10 -0.04 1.64 1.67 1vybA1 LEU 237 HG 0.00 0.20 -0.13 -0.04 1.64 1.68 1vybA1 LEU 237 HD13 0.01 0.01 -0.18 -0.04 0.93 0.72 1vybA1 LEU 237 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1vybA1 ARG 238 H -0.13 0.80 0.30 -0.55 8.46 8.88 1vybA1 ARG 238 HA -0.20 0.04 0.41 -0.75 4.34 3.84 1vybA1 ARG 238 HB2 -0.10 0.05 0.23 -0.04 1.90 2.04 1vybA1 ARG 238 HB3 -0.05 -0.01 0.11 -0.04 1.80 1.80 1vybA1 ARG 238 HG2 -0.39 -0.05 0.03 -0.04 1.67 1.22 1vybA1 ARG 238 HG3 -0.42 0.01 0.03 -0.04 1.67 1.25 1vybA1 ARG 238 HD2 -0.04 -0.03 0.04 -0.04 3.22 3.16 1vybA1 ARG 238 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.12