============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 14 0.840 23.951 -11.475 -18.751 -99.200 -91.000 HIS 16 0.900 28.378 -8.659 -21.622 -99.200 -91.000 PHE 19 1.000 22.421 -2.236 -16.116 -99.200 -91.000 HIS 23 0.900 7.585 -7.082 -10.537 -99.200 -91.000 PHE 33 1.000 13.939 2.976 -7.864 -99.200 -91.000 TYR 40 0.840 20.306 -4.368 -2.870 -99.200 -91.000 TYR 53 0.840 12.117 10.192 -10.333 -99.200 -91.000 TRP 68 1.040 17.196 6.642 -22.740 -99.200 -91.000 TRP6 68 1.020 18.024 4.395 -22.614 -99.200 -91.000 PHE 70 1.000 11.743 14.230 -22.558 -99.200 -91.000 TRP 84 1.040 19.940 -1.573 -23.226 -99.200 -91.000 TRP6 84 1.020 21.675 -2.988 -22.380 -99.200 -91.000 PHE 92 1.000 32.023 -3.778 -15.902 -99.200 -91.000 HIS 103 0.900 9.891 2.196 -11.852 -99.200 -91.000 TYR 126 0.840 14.244 -11.364 -32.869 -99.200 -91.000 PHE 132 1.000 19.273 -16.814 -20.744 -99.200 -91.000 TYR 148 0.840 16.727 -5.743 -30.985 -99.200 -91.000 TYR 152 0.840 21.731 -2.146 -32.738 -99.200 -91.000 PHE 160 1.000 39.416 -4.604 -31.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v3aA1 MET 1 HA 0.01 -0.04 0.14 -0.75 4.52 3.88 1v3aA1 MET 1 HB2 0.01 0.01 0.07 -0.04 2.15 2.20 1v3aA1 MET 1 HB3 0.01 -0.01 0.12 -0.04 2.03 2.11 1v3aA1 MET 1 HG2 0.02 0.01 0.02 -0.04 2.63 2.64 1v3aA1 MET 1 HG3 0.02 0.01 0.02 -0.04 2.56 2.57 1v3aA1 MET 1 HE3 0.02 -0.00 0.07 -0.04 2.10 2.14 1v3aA1 ALA 2 H 0.01 0.01 0.03 -0.55 8.40 7.90 1v3aA1 ALA 2 HA 0.00 0.10 0.45 -0.75 4.34 4.14 1v3aA1 ALA 2 HB3 -0.00 0.04 -0.04 -0.04 1.41 1.37 1v3aA1 ARG 3 H 0.01 0.14 0.12 -0.55 8.46 8.18 1v3aA1 ARG 3 HA 0.01 0.15 0.41 -0.75 4.34 4.15 1v3aA1 ARG 3 HB2 0.00 0.00 0.11 -0.04 1.90 1.98 1v3aA1 ARG 3 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 1v3aA1 ARG 3 HG2 0.00 0.05 0.13 -0.04 1.67 1.81 1v3aA1 ARG 3 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 1v3aA1 ARG 3 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 1v3aA1 ARG 3 HD3 0.00 0.01 0.03 -0.04 3.22 3.23 1v3aA1 MET 4 H 0.01 -0.03 -0.78 -0.55 8.47 7.13 1v3aA1 MET 4 HA 0.02 -0.05 0.38 -0.75 4.52 4.10 1v3aA1 MET 4 HB2 0.02 -0.12 -0.01 -0.04 2.15 2.01 1v3aA1 MET 4 HB3 0.03 0.11 -0.00 -0.04 2.03 2.12 1v3aA1 MET 4 HG2 0.02 -0.02 -0.02 -0.04 2.63 2.57 1v3aA1 MET 4 HG3 0.02 -0.02 0.01 -0.04 2.56 2.53 1v3aA1 MET 4 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 1v3aA1 ASN 5 H 0.02 0.06 0.27 -0.55 8.53 8.33 1v3aA1 ASN 5 HA 0.03 0.23 0.72 -0.75 4.76 4.98 1v3aA1 ASN 5 HB2 0.02 0.07 -0.10 -0.04 2.88 2.82 1v3aA1 ASN 5 HB3 0.01 -0.04 0.04 -0.04 2.79 2.76 1v3aA1 ASN 5 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 1v3aA1 ASN 5 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 1v3aA1 ARG 6 H 0.02 -0.10 0.10 -0.55 8.46 7.93 1v3aA1 ARG 6 HA 0.02 0.07 0.41 -0.75 4.34 4.09 1v3aA1 ARG 6 HB2 0.01 -0.07 0.12 -0.04 1.90 1.93 1v3aA1 ARG 6 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 1v3aA1 ARG 6 HG2 0.01 0.03 0.02 -0.04 1.67 1.70 1v3aA1 ARG 6 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1v3aA1 ARG 6 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1v3aA1 ARG 6 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1v3aA1 PRO 7 HA 0.02 0.04 0.55 -0.51 4.44 4.54 1v3aA1 PRO 7 HB2 0.03 0.08 -0.07 -0.04 2.28 2.27 1v3aA1 PRO 7 HB3 0.02 -0.02 0.04 -0.04 2.02 2.01 1v3aA1 PRO 7 HG2 0.04 0.10 -0.06 -0.04 2.03 2.06 1v3aA1 PRO 7 HG3 0.03 -0.01 -0.03 -0.04 2.03 1.98 1v3aA1 PRO 7 HD2 0.03 -0.05 -0.13 -0.04 3.68 3.48 1v3aA1 PRO 7 HD3 0.02 0.06 0.06 -0.04 3.65 3.75 1v3aA1 ALA 8 H 0.04 0.07 0.18 -0.55 8.40 8.14 1v3aA1 ALA 8 HA 0.06 0.16 0.65 -0.75 4.34 4.46 1v3aA1 ALA 8 HB3 0.10 0.01 0.09 -0.04 1.41 1.56 1v3aA1 PRO 9 HA -0.01 0.10 0.66 -0.51 4.44 4.68 1v3aA1 PRO 9 HB2 -0.22 -0.03 -0.09 -0.04 2.28 1.91 1v3aA1 PRO 9 HB3 -0.07 -0.02 -0.00 -0.04 2.02 1.89 1v3aA1 PRO 9 HG2 -0.88 0.03 -0.10 -0.04 2.03 1.04 1v3aA1 PRO 9 HG3 -0.28 -0.00 -0.06 -0.04 2.03 1.65 1v3aA1 PRO 9 HD2 0.05 0.10 0.18 -0.04 3.68 3.97 1v3aA1 PRO 9 HD3 0.01 0.16 0.12 -0.04 3.65 3.90 1v3aA1 VAL 10 H -0.05 0.60 0.33 -0.55 8.24 8.57 1v3aA1 VAL 10 HA -0.05 0.14 0.84 -0.75 4.13 4.31 1v3aA1 VAL 10 HB 0.03 -0.01 0.18 -0.04 2.12 2.27 1v3aA1 VAL 10 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.81 1v3aA1 VAL 10 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 1v3aA1 GLU 11 H -0.03 0.20 0.12 -0.55 8.60 8.35 1v3aA1 GLU 11 HA -0.00 0.15 0.74 -0.75 4.29 4.42 1v3aA1 GLU 11 HB2 0.05 0.05 -0.08 -0.04 2.09 2.07 1v3aA1 GLU 11 HB3 -0.03 0.00 -0.02 -0.04 1.99 1.90 1v3aA1 GLU 11 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.33 1v3aA1 GLU 11 HG3 0.11 0.05 -0.01 -0.04 2.34 2.45 1v3aA1 VAL 12 H 0.09 0.82 0.29 -0.55 8.24 8.90 1v3aA1 VAL 12 HA 0.03 0.12 0.87 -0.75 4.13 4.40 1v3aA1 VAL 12 HB 0.09 0.01 0.03 -0.04 2.12 2.20 1v3aA1 VAL 12 HG13 0.20 0.03 0.12 -0.04 0.97 1.28 1v3aA1 VAL 12 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.83 1v3aA1 SER 13 H 0.02 0.22 0.07 -0.55 8.46 8.22 1v3aA1 SER 13 HA 0.10 0.22 1.01 -0.75 4.49 5.07 1v3aA1 SER 13 HB2 0.07 -0.02 0.01 -0.04 3.95 3.97 1v3aA1 SER 13 HB3 0.03 -0.05 0.16 -0.04 3.93 4.04 1v3aA1 TYR 14 H 0.16 0.61 0.30 -0.55 8.29 8.81 1v3aA1 TYR 14 HA 0.04 0.09 0.73 -0.75 4.56 4.66 1v3aA1 TYR 14 HB2 0.07 0.09 0.07 -0.04 3.06 3.24 1v3aA1 TYR 14 HB3 0.11 -0.21 0.02 -0.04 2.98 2.87 1v3aA1 TYR 14 HD2 0.04 -0.10 0.04 -0.04 7.15 7.09 1v3aA1 TYR 14 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.81 1v3aA1 LYS 15 H 0.29 0.12 0.13 -0.55 8.42 8.41 1v3aA1 LYS 15 HA -0.03 0.12 0.44 -0.75 4.32 4.10 1v3aA1 LYS 15 HB2 -0.14 0.06 0.09 -0.04 1.87 1.83 1v3aA1 LYS 15 HB3 -0.03 -0.01 0.13 -0.04 1.79 1.84 1v3aA1 LYS 15 HG2 -0.27 -0.12 0.09 -0.04 1.46 1.12 1v3aA1 LYS 15 HG3 -1.12 0.08 -0.15 -0.04 1.46 0.23 1v3aA1 LYS 15 HD2 -0.05 -0.03 0.03 -0.04 1.69 1.61 1v3aA1 LYS 15 HD3 -0.20 0.03 0.02 -0.04 1.68 1.48 1v3aA1 LYS 15 HE2 -0.25 0.04 -0.04 -0.04 2.99 2.70 1v3aA1 LYS 15 HE3 -0.09 -0.02 0.02 -0.04 2.99 2.85 1v3aA1 HIS 16 H -0.11 -0.09 -0.33 -0.55 8.41 7.34 1v3aA1 HIS 16 HA -0.26 0.14 0.48 -0.75 4.63 4.23 1v3aA1 HIS 16 HB2 -0.13 -0.07 -0.06 -0.04 3.26 2.97 1v3aA1 HIS 16 HB3 -0.17 0.05 -0.07 -0.04 3.20 2.97 1v3aA1 HIS 16 HD2 -0.39 -0.08 -0.02 -0.04 6.97 6.44 1v3aA1 HIS 16 HE1 -0.07 0.11 0.02 -0.04 7.75 7.77 1v3aA1 MET 17 H 0.00 0.03 -0.11 -0.55 8.47 7.85 1v3aA1 MET 17 HA -0.17 0.20 0.44 -0.75 4.52 4.23 1v3aA1 MET 17 HB2 0.29 -0.04 0.05 -0.04 2.15 2.41 1v3aA1 MET 17 HB3 -0.20 0.28 -0.07 -0.04 2.03 2.00 1v3aA1 MET 17 HG2 0.07 0.05 -0.18 -0.04 2.63 2.52 1v3aA1 MET 17 HG3 -0.03 -0.12 -0.41 -0.04 2.56 1.96 1v3aA1 MET 17 HE3 -0.03 -0.03 -0.10 -0.04 2.10 1.90 1v3aA1 ARG 18 H 0.30 0.31 0.09 -0.55 8.46 8.62 1v3aA1 ARG 18 HA 0.22 0.27 0.93 -0.75 4.34 5.01 1v3aA1 ARG 18 HB2 0.16 0.02 -0.08 -0.04 1.90 1.96 1v3aA1 ARG 18 HB3 0.15 0.14 0.11 -0.04 1.80 2.17 1v3aA1 ARG 18 HG2 0.12 -0.08 -0.33 -0.04 1.67 1.33 1v3aA1 ARG 18 HG3 0.11 -0.04 -0.44 -0.04 1.67 1.26 1v3aA1 ARG 18 HD2 0.10 0.06 -0.09 -0.04 3.22 3.25 1v3aA1 ARG 18 HD3 0.10 0.01 -0.13 -0.04 3.22 3.16 1v3aA1 PHE 19 H 0.30 0.61 0.28 -0.55 8.34 8.98 1v3aA1 PHE 19 HA 0.03 0.17 1.09 -0.75 4.62 5.15 1v3aA1 PHE 19 HB2 0.11 -0.05 0.11 -0.04 3.15 3.28 1v3aA1 PHE 19 HB3 0.05 0.02 0.04 -0.04 3.06 3.14 1v3aA1 PHE 19 HD2 0.02 -0.06 -0.35 -0.04 7.28 6.85 1v3aA1 PHE 19 HE2 -0.17 0.02 -0.12 -0.04 7.38 7.06 1v3aA1 PHE 19 HZ -0.30 -0.03 -0.12 -0.04 7.32 6.83 1v3aA1 LEU 20 H -0.08 0.55 0.20 -0.55 8.37 8.50 1v3aA1 LEU 20 HA -0.03 0.25 0.96 -0.75 4.35 4.77 1v3aA1 LEU 20 HB2 -0.12 -0.04 -0.01 -0.04 1.64 1.44 1v3aA1 LEU 20 HB3 -0.15 -0.03 -0.11 -0.04 1.64 1.31 1v3aA1 LEU 20 HG -0.20 -0.01 -0.12 -0.04 1.64 1.27 1v3aA1 LEU 20 HD13 -0.52 0.02 -0.35 -0.04 0.93 0.04 1v3aA1 LEU 20 HD23 0.00 0.01 -0.23 -0.04 0.89 0.63 1v3aA1 ILE 21 H -0.01 0.68 0.36 -0.55 8.25 8.73 1v3aA1 ILE 21 HA 0.09 0.24 1.02 -0.75 4.18 4.77 1v3aA1 ILE 21 HB 0.08 -0.02 -0.01 -0.04 1.89 1.90 1v3aA1 ILE 21 HG12 0.05 0.00 0.26 -0.04 1.49 1.76 1v3aA1 ILE 21 HG13 0.09 -0.04 0.01 -0.04 1.21 1.22 1v3aA1 ILE 21 HG23 0.12 0.01 -0.06 -0.04 0.93 0.96 1v3aA1 ILE 21 HD13 0.11 -0.02 -0.07 -0.04 0.88 0.85 1v3aA1 THR 22 H 0.14 0.43 0.26 -0.55 8.28 8.56 1v3aA1 THR 22 HA 0.11 0.07 0.91 -0.75 4.39 4.72 1v3aA1 THR 22 HB 0.41 -0.01 0.11 -0.04 4.32 4.79 1v3aA1 THR 22 HG23 0.21 0.07 -0.04 -0.04 1.22 1.43 1v3aA1 HIS 23 H 0.20 0.12 0.11 -0.55 8.41 8.30 1v3aA1 HIS 23 HA 0.03 0.07 0.64 -0.75 4.63 4.62 1v3aA1 HIS 23 HB2 0.03 0.04 0.11 -0.04 3.26 3.40 1v3aA1 HIS 23 HB3 0.03 0.01 0.06 -0.04 3.20 3.25 1v3aA1 HIS 23 HD2 0.02 0.02 -0.05 -0.04 6.97 6.92 1v3aA1 HIS 23 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 1v3aA1 ASN 24 H 0.18 -0.01 0.12 -0.55 8.53 8.27 1v3aA1 ASN 24 HA 0.08 -0.04 0.37 -0.75 4.76 4.42 1v3aA1 ASN 24 HB2 0.09 0.20 0.04 -0.04 2.88 3.17 1v3aA1 ASN 24 HB3 0.06 0.03 0.14 -0.04 2.79 2.97 1v3aA1 ASN 24 HD21 0.05 0.03 0.06 -0.04 7.03 7.12 1v3aA1 ASN 24 HD22 0.05 -0.02 0.01 -0.04 7.74 7.73 1v3aA1 PRO 25 HA 0.21 0.08 0.59 -0.51 4.44 4.82 1v3aA1 PRO 25 HB2 0.01 -0.05 0.18 -0.04 2.28 2.38 1v3aA1 PRO 25 HB3 0.04 0.01 0.17 -0.04 2.02 2.20 1v3aA1 PRO 25 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 1v3aA1 PRO 25 HG3 0.02 0.05 0.11 -0.04 2.03 2.17 1v3aA1 PRO 25 HD2 0.04 0.13 0.22 -0.04 3.68 4.03 1v3aA1 PRO 25 HD3 0.04 0.09 0.17 -0.04 3.65 3.91 1v3aA1 THR 26 H -0.06 0.07 0.07 -0.55 8.28 7.81 1v3aA1 THR 26 HA -0.31 0.18 0.55 -0.75 4.39 4.06 1v3aA1 THR 26 HB -0.48 -0.19 0.17 -0.04 4.32 3.77 1v3aA1 THR 26 HG23 -1.29 0.05 -0.14 -0.04 1.22 -0.20 1v3aA1 ASN 27 H -0.24 0.16 0.08 -0.55 8.53 7.99 1v3aA1 ASN 27 HA -0.10 0.05 0.40 -0.75 4.76 4.36 1v3aA1 ASN 27 HB2 -0.02 0.02 -0.00 -0.04 2.88 2.84 1v3aA1 ASN 27 HB3 -0.03 0.06 0.17 -0.04 2.79 2.94 1v3aA1 ASN 27 HD21 0.03 0.08 0.07 -0.04 7.03 7.16 1v3aA1 ASN 27 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 1v3aA1 ALA 28 H -0.04 0.39 0.40 -0.55 8.40 8.60 1v3aA1 ALA 28 HA -0.02 0.06 0.44 -0.75 4.34 4.07 1v3aA1 ALA 28 HB3 -0.01 0.04 0.15 -0.04 1.41 1.55 1v3aA1 THR 29 H -0.06 0.21 -0.39 -0.55 8.28 7.49 1v3aA1 THR 29 HA -0.01 0.33 0.64 -0.75 4.39 4.59 1v3aA1 THR 29 HB 0.01 0.03 0.02 -0.04 4.32 4.34 1v3aA1 THR 29 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 1v3aA1 LEU 30 H -0.11 0.09 -0.59 -0.55 8.37 7.22 1v3aA1 LEU 30 HA -0.11 0.06 0.28 -0.75 4.35 3.82 1v3aA1 LEU 30 HB2 -0.32 -0.28 0.12 -0.04 1.64 1.12 1v3aA1 LEU 30 HB3 -0.18 0.24 0.10 -0.04 1.64 1.76 1v3aA1 LEU 30 HG -0.23 0.05 -0.16 -0.04 1.64 1.26 1v3aA1 LEU 30 HD13 -0.49 -0.01 0.00 -0.04 0.93 0.39 1v3aA1 LEU 30 HD23 -0.70 -0.00 -0.01 -0.04 0.89 0.14 1v3aA1 SER 31 H -0.05 0.25 -0.33 -0.55 8.46 7.78 1v3aA1 SER 31 HA -0.02 0.01 0.31 -0.75 4.49 4.04 1v3aA1 SER 31 HB2 -0.01 0.11 -0.10 -0.04 3.95 3.90 1v3aA1 SER 31 HB3 -0.01 0.03 0.03 -0.04 3.93 3.93 1v3aA1 THR 32 H 0.02 0.37 -0.56 -0.55 8.28 7.56 1v3aA1 THR 32 HA 0.01 0.11 0.70 -0.75 4.39 4.46 1v3aA1 THR 32 HB 0.04 0.14 0.07 -0.04 4.32 4.53 1v3aA1 THR 32 HG23 0.03 0.02 -0.08 -0.04 1.22 1.14 1v3aA1 PHE 33 H 0.13 0.45 0.11 -0.55 8.34 8.47 1v3aA1 PHE 33 HA -0.03 0.09 0.36 -0.75 4.62 4.29 1v3aA1 PHE 33 HB2 -0.10 0.10 0.01 -0.04 3.15 3.12 1v3aA1 PHE 33 HB3 -0.15 -0.05 0.18 -0.04 3.06 3.00 1v3aA1 PHE 33 HD2 -0.10 0.04 -0.09 -0.04 7.28 7.08 1v3aA1 PHE 33 HE2 -0.03 0.02 -0.13 -0.04 7.38 7.20 1v3aA1 PHE 33 HZ -0.01 -0.01 -0.24 -0.04 7.32 7.03 1v3aA1 ILE 34 H 0.10 0.50 -0.09 -0.55 8.25 8.21 1v3aA1 ILE 34 HA -0.17 0.03 0.32 -0.75 4.18 3.61 1v3aA1 ILE 34 HB -0.01 0.06 -0.04 -0.04 1.89 1.86 1v3aA1 ILE 34 HG12 0.03 -0.04 -0.04 -0.04 1.49 1.41 1v3aA1 ILE 34 HG13 0.09 0.01 0.04 -0.04 1.21 1.30 1v3aA1 ILE 34 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 1v3aA1 ILE 34 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 1v3aA1 GLU 35 H -0.03 0.16 -0.46 -0.55 8.60 7.73 1v3aA1 GLU 35 HA -0.04 0.04 0.34 -0.75 4.29 3.88 1v3aA1 GLU 35 HB2 -0.01 0.14 0.04 -0.04 2.09 2.22 1v3aA1 GLU 35 HB3 -0.02 -0.02 0.07 -0.04 1.99 1.98 1v3aA1 GLU 35 HG2 -0.02 -0.12 -0.06 -0.04 2.34 2.10 1v3aA1 GLU 35 HG3 -0.01 0.24 0.06 -0.04 2.34 2.58 1v3aA1 ASP 36 H -0.08 0.28 -0.58 -0.55 8.40 7.47 1v3aA1 ASP 36 HA 0.05 0.09 0.62 -0.75 4.63 4.63 1v3aA1 ASP 36 HB2 -0.04 0.12 0.14 -0.04 2.71 2.89 1v3aA1 ASP 36 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.60 1v3aA1 LEU 37 H -0.27 0.58 0.10 -0.55 8.37 8.24 1v3aA1 LEU 37 HA -0.07 -0.02 0.31 -0.75 4.35 3.81 1v3aA1 LEU 37 HB2 -0.21 0.18 0.05 -0.04 1.64 1.61 1v3aA1 LEU 37 HB3 -0.45 -0.06 0.08 -0.04 1.64 1.17 1v3aA1 LEU 37 HG -0.36 0.11 0.22 -0.04 1.64 1.57 1v3aA1 LEU 37 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.68 1v3aA1 LEU 37 HD23 -0.93 -0.04 -0.15 -0.04 0.89 -0.27 1v3aA1 LYS 38 H -0.09 0.50 -0.28 -0.55 8.42 8.00 1v3aA1 LYS 38 HA -0.05 0.02 0.08 -0.75 4.32 3.62 1v3aA1 LYS 38 HB2 -0.04 0.00 -0.02 -0.04 1.87 1.77 1v3aA1 LYS 38 HB3 -0.06 0.00 -0.03 -0.04 1.79 1.66 1v3aA1 LYS 38 HG2 -0.04 -0.07 -0.10 -0.04 1.46 1.20 1v3aA1 LYS 38 HG3 -0.05 0.06 -0.03 -0.04 1.46 1.40 1v3aA1 LYS 38 HD2 -0.04 0.07 -0.39 -0.04 1.69 1.29 1v3aA1 LYS 38 HD3 -0.04 -0.02 -0.13 -0.04 1.68 1.45 1v3aA1 LYS 38 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.81 1v3aA1 LYS 38 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.92 1v3aA1 LYS 39 H -0.03 0.26 -0.59 -0.55 8.42 7.51 1v3aA1 LYS 39 HA -0.08 0.05 0.57 -0.75 4.32 4.09 1v3aA1 LYS 39 HB2 -0.06 0.21 0.20 -0.04 1.87 2.18 1v3aA1 LYS 39 HB3 -0.14 0.05 0.13 -0.04 1.79 1.79 1v3aA1 LYS 39 HG2 -0.21 -0.03 -0.02 -0.04 1.46 1.16 1v3aA1 LYS 39 HG3 -0.10 -0.04 0.06 -0.04 1.46 1.34 1v3aA1 LYS 39 HD2 -0.07 0.04 0.03 -0.04 1.69 1.65 1v3aA1 LYS 39 HD3 -0.17 -0.01 -0.00 -0.04 1.68 1.46 1v3aA1 LYS 39 HE2 -0.13 -0.02 -0.01 -0.04 2.99 2.79 1v3aA1 LYS 39 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.86 1v3aA1 TYR 40 H 0.10 0.49 -0.04 -0.55 8.29 8.29 1v3aA1 TYR 40 HA -0.03 0.08 0.44 -0.75 4.56 4.30 1v3aA1 TYR 40 HB2 -0.07 0.01 0.03 -0.04 3.06 2.99 1v3aA1 TYR 40 HB3 -0.04 -0.05 0.01 -0.04 2.98 2.86 1v3aA1 TYR 40 HD2 -0.03 0.09 -0.08 -0.04 7.15 7.08 1v3aA1 TYR 40 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1v3aA1 GLY 41 H 0.00 0.20 -0.75 -0.55 8.43 7.33 1v3aA1 GLY 41 HA2 -0.02 0.07 0.19 -0.51 4.01 3.75 1v3aA1 GLY 41 HA3 0.01 0.07 0.47 -0.51 4.01 4.05 1v3aA1 ALA 42 H -0.00 0.51 -0.24 -0.55 8.40 8.12 1v3aA1 ALA 42 HA -0.08 0.26 0.41 -0.75 4.34 4.18 1v3aA1 ALA 42 HB3 -0.11 -0.03 -0.00 -0.04 1.41 1.23 1v3aA1 THR 43 H -0.06 0.59 -0.09 -0.55 8.28 8.18 1v3aA1 THR 43 HA -0.06 0.04 0.34 -0.75 4.39 3.95 1v3aA1 THR 43 HB -0.04 0.09 0.15 -0.04 4.32 4.47 1v3aA1 THR 43 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.10 1v3aA1 THR 44 H -0.11 0.16 -0.57 -0.55 8.28 7.22 1v3aA1 THR 44 HA -0.09 0.12 0.79 -0.75 4.39 4.46 1v3aA1 THR 44 HB -0.17 0.06 0.19 -0.04 4.32 4.36 1v3aA1 THR 44 HG23 -0.16 -0.02 -0.13 -0.04 1.22 0.86 1v3aA1 VAL 45 H -0.09 0.73 0.22 -0.55 8.24 8.54 1v3aA1 VAL 45 HA -0.09 0.34 0.99 -0.75 4.13 4.61 1v3aA1 VAL 45 HB 0.13 -0.03 -0.02 -0.04 2.12 2.16 1v3aA1 VAL 45 HG13 -0.05 0.01 -0.23 -0.04 0.97 0.66 1v3aA1 VAL 45 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.85 1v3aA1 VAL 46 H -0.09 0.73 0.33 -0.55 8.24 8.67 1v3aA1 VAL 46 HA -0.29 0.12 1.03 -0.75 4.13 4.24 1v3aA1 VAL 46 HB -0.21 0.01 0.04 -0.04 2.12 1.92 1v3aA1 VAL 46 HG13 -0.68 -0.02 -0.15 -0.04 0.97 0.08 1v3aA1 VAL 46 HG23 -0.30 0.01 -0.28 -0.04 0.95 0.34 1v3aA1 ARG 47 H -0.23 0.77 0.35 -0.55 8.46 8.80 1v3aA1 ARG 47 HA 0.04 0.14 1.02 -0.75 4.34 4.78 1v3aA1 ARG 47 HB2 0.06 -0.00 -0.12 -0.04 1.90 1.79 1v3aA1 ARG 47 HB3 0.01 0.01 0.14 -0.04 1.80 1.92 1v3aA1 ARG 47 HG2 0.10 -0.05 -0.28 -0.04 1.67 1.39 1v3aA1 ARG 47 HG3 0.13 0.13 0.03 -0.04 1.67 1.92 1v3aA1 ARG 47 HD2 0.19 0.02 -0.09 -0.04 3.22 3.30 1v3aA1 ARG 47 HD3 0.14 -0.06 -0.05 -0.04 3.22 3.21 1v3aA1 VAL 48 H 0.10 0.23 0.24 -0.55 8.24 8.26 1v3aA1 VAL 48 HA 0.42 0.14 0.68 -0.75 4.13 4.61 1v3aA1 VAL 48 HB 0.43 0.04 -0.13 -0.04 2.12 2.42 1v3aA1 VAL 48 HG13 0.17 0.01 0.00 -0.04 0.97 1.12 1v3aA1 VAL 48 HG23 0.34 0.01 -0.05 -0.04 0.95 1.20 1v3aA1 CYS 49 H 0.08 0.07 0.18 -0.55 8.50 8.28 1v3aA1 CYS 49 HA 0.05 0.12 0.53 -0.75 4.58 4.52 1v3aA1 CYS 49 HB2 0.00 0.01 0.16 -0.04 2.97 3.10 1v3aA1 CYS 49 HB3 -0.02 -0.12 0.33 -0.04 2.97 3.12 1v3aA1 GLU 50 H 0.05 0.12 0.10 -0.55 8.60 8.32 1v3aA1 GLU 50 HA 0.06 0.25 0.45 -0.75 4.29 4.29 1v3aA1 GLU 50 HB2 0.03 -0.02 -0.15 -0.04 2.09 1.91 1v3aA1 GLU 50 HB3 0.04 -0.08 -0.02 -0.04 1.99 1.89 1v3aA1 GLU 50 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.26 1v3aA1 GLU 50 HG3 0.04 0.14 0.07 -0.04 2.34 2.55 1v3aA1 VAL 51 H 0.08 0.49 0.05 -0.55 8.24 8.32 1v3aA1 VAL 51 HA 0.09 0.03 0.79 -0.75 4.13 4.29 1v3aA1 VAL 51 HB -0.01 -0.01 -0.00 -0.04 2.12 2.05 1v3aA1 VAL 51 HG13 0.05 -0.03 -0.17 -0.04 0.97 0.78 1v3aA1 VAL 51 HG23 0.12 0.05 -0.26 -0.04 0.95 0.82 1v3aA1 THR 52 H 0.12 0.06 0.14 -0.55 8.28 8.05 1v3aA1 THR 52 HA 0.06 0.25 0.78 -0.75 4.39 4.72 1v3aA1 THR 52 HB 0.05 0.02 0.12 -0.04 4.32 4.46 1v3aA1 THR 52 HG23 0.05 0.03 -0.25 -0.04 1.22 1.01 1v3aA1 TYR 53 H 0.04 0.13 0.12 -0.55 8.29 8.02 1v3aA1 TYR 53 HA -0.01 0.20 0.68 -0.75 4.56 4.67 1v3aA1 TYR 53 HB2 -0.03 0.04 0.13 -0.04 3.06 3.15 1v3aA1 TYR 53 HB3 -0.06 -0.07 -0.16 -0.04 2.98 2.65 1v3aA1 TYR 53 HD2 -0.06 -0.01 -0.09 -0.04 7.15 6.95 1v3aA1 TYR 53 HE2 -0.05 -0.01 -0.15 -0.04 6.85 6.60 1v3aA1 ASP 54 H 0.08 0.18 0.11 -0.55 8.40 8.22 1v3aA1 ASP 54 HA -0.25 0.16 0.81 -0.75 4.63 4.60 1v3aA1 ASP 54 HB2 -0.04 0.02 -0.04 -0.04 2.71 2.61 1v3aA1 ASP 54 HB3 -0.01 -0.01 0.10 -0.04 2.70 2.74 1v3aA1 LYS 55 H -0.29 0.22 0.08 -0.55 8.42 7.88 1v3aA1 LYS 55 HA 0.04 -0.05 0.46 -0.75 4.32 4.02 1v3aA1 LYS 55 HB2 -0.05 0.04 0.02 -0.04 1.87 1.83 1v3aA1 LYS 55 HB3 -0.22 -0.02 0.00 -0.04 1.79 1.51 1v3aA1 LYS 55 HG2 -0.19 0.00 -0.00 -0.04 1.46 1.23 1v3aA1 LYS 55 HG3 -0.19 -0.04 0.15 -0.04 1.46 1.34 1v3aA1 LYS 55 HD2 -0.09 0.00 0.12 -0.04 1.69 1.68 1v3aA1 LYS 55 HD3 -0.08 0.02 0.06 -0.04 1.68 1.64 1v3aA1 LYS 55 HE2 -0.13 0.05 0.02 -0.04 2.99 2.88 1v3aA1 LYS 55 HE3 -0.14 -0.03 0.05 -0.04 2.99 2.83 1v3aA1 THR 56 H 0.07 0.13 0.21 -0.55 8.28 8.13 1v3aA1 THR 56 HA -0.00 0.17 0.72 -0.75 4.39 4.52 1v3aA1 THR 56 HB -0.01 0.08 0.03 -0.04 4.32 4.38 1v3aA1 THR 56 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.01 1v3aA1 PRO 57 HA 0.01 0.15 0.24 -0.51 4.44 4.33 1v3aA1 PRO 57 HB2 0.01 0.10 -0.00 -0.04 2.28 2.35 1v3aA1 PRO 57 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 1v3aA1 PRO 57 HG2 0.05 -0.08 0.15 -0.04 2.03 2.11 1v3aA1 PRO 57 HG3 0.03 0.11 0.10 -0.04 2.03 2.24 1v3aA1 PRO 57 HD2 0.07 -0.01 0.31 -0.04 3.68 4.01 1v3aA1 PRO 57 HD3 0.03 0.21 0.22 -0.04 3.65 4.07 1v3aA1 LEU 58 H 0.05 0.07 -0.06 -0.55 8.37 7.88 1v3aA1 LEU 58 HA 0.01 0.18 0.38 -0.75 4.35 4.16 1v3aA1 LEU 58 HB2 0.02 0.09 0.01 -0.04 1.64 1.72 1v3aA1 LEU 58 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 1v3aA1 LEU 58 HG 0.12 -0.01 -0.08 -0.04 1.64 1.63 1v3aA1 LEU 58 HD13 0.21 -0.04 -0.05 -0.04 0.93 1.00 1v3aA1 LEU 58 HD23 0.07 0.04 -0.31 -0.04 0.89 0.66 1v3aA1 GLU 59 H 0.03 0.03 -0.43 -0.55 8.60 7.67 1v3aA1 GLU 59 HA -0.01 0.32 0.54 -0.75 4.29 4.39 1v3aA1 GLU 59 HB2 -0.01 -0.11 -0.03 -0.04 2.09 1.90 1v3aA1 GLU 59 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.00 1v3aA1 GLU 59 HG2 -0.02 0.01 -0.21 -0.04 2.34 2.08 1v3aA1 GLU 59 HG3 -0.03 0.14 0.10 -0.04 2.34 2.51 1v3aA1 LYS 60 H -0.00 0.53 -0.07 -0.55 8.42 8.32 1v3aA1 LYS 60 HA -0.01 0.08 0.36 -0.75 4.32 3.99 1v3aA1 LYS 60 HB2 -0.00 0.07 0.08 -0.04 1.87 1.97 1v3aA1 LYS 60 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 1v3aA1 LYS 60 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.37 1v3aA1 LYS 60 HG3 -0.01 0.01 0.03 -0.04 1.46 1.44 1v3aA1 LYS 60 HD2 -0.01 -0.05 -0.12 -0.04 1.69 1.47 1v3aA1 LYS 60 HD3 -0.01 0.12 0.09 -0.04 1.68 1.84 1v3aA1 LYS 60 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 1v3aA1 LYS 60 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1v3aA1 ASP 61 H -0.01 0.09 -0.79 -0.55 8.40 7.15 1v3aA1 ASP 61 HA -0.01 0.08 0.64 -0.75 4.63 4.59 1v3aA1 ASP 61 HB2 -0.01 0.03 0.06 -0.04 2.71 2.76 1v3aA1 ASP 61 HB3 -0.01 0.10 0.04 -0.04 2.70 2.79 1v3aA1 GLY 62 H -0.01 0.34 -0.20 -0.55 8.43 8.01 1v3aA1 GLY 62 HA2 -0.02 -0.01 0.23 -0.51 4.01 3.70 1v3aA1 GLY 62 HA3 -0.02 0.12 0.76 -0.51 4.01 4.36 1v3aA1 ILE 63 H -0.02 0.19 0.25 -0.55 8.25 8.12 1v3aA1 ILE 63 HA -0.04 0.43 0.83 -0.75 4.18 4.65 1v3aA1 ILE 63 HB -0.01 -0.05 -0.14 -0.04 1.89 1.65 1v3aA1 ILE 63 HG12 -0.04 0.05 -0.16 -0.04 1.49 1.30 1v3aA1 ILE 63 HG13 -0.03 -0.01 -0.25 -0.04 1.21 0.88 1v3aA1 ILE 63 HG23 -0.03 -0.04 -0.47 -0.04 0.93 0.34 1v3aA1 ILE 63 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 1v3aA1 THR 64 H -0.05 0.65 0.37 -0.55 8.28 8.69 1v3aA1 THR 64 HA -0.05 0.06 0.72 -0.75 4.39 4.36 1v3aA1 THR 64 HB -0.08 -0.03 0.27 -0.04 4.32 4.45 1v3aA1 THR 64 HG23 -0.08 -0.01 -0.12 -0.04 1.22 0.97 1v3aA1 VAL 65 H -0.06 0.23 0.19 -0.55 8.24 8.05 1v3aA1 VAL 65 HA -0.07 0.23 0.84 -0.75 4.13 4.38 1v3aA1 VAL 65 HB -0.07 -0.00 0.09 -0.04 2.12 2.09 1v3aA1 VAL 65 HG13 -0.06 -0.03 -0.17 -0.04 0.97 0.66 1v3aA1 VAL 65 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 1v3aA1 VAL 66 H -0.16 0.64 0.29 -0.55 8.24 8.46 1v3aA1 VAL 66 HA -0.23 0.13 0.84 -0.75 4.13 4.12 1v3aA1 VAL 66 HB -0.53 -0.12 0.24 -0.04 2.12 1.66 1v3aA1 VAL 66 HG13 -0.77 0.01 -0.08 -0.04 0.97 0.08 1v3aA1 VAL 66 HG23 -0.24 0.07 -0.21 -0.04 0.95 0.54 1v3aA1 ASP 67 H -0.17 0.25 0.03 -0.55 8.40 7.96 1v3aA1 ASP 67 HA -0.06 0.09 0.68 -0.75 4.63 4.59 1v3aA1 ASP 67 HB2 -0.07 -0.00 0.02 -0.04 2.71 2.62 1v3aA1 ASP 67 HB3 -0.16 -0.04 -0.08 -0.04 2.70 2.39 1v3aA1 TRP 68 H 0.08 0.58 0.13 -0.55 7.97 8.22 1v3aA1 TRP 68 HA 0.10 0.06 0.49 -0.75 4.62 4.52 1v3aA1 TRP 68 HB2 0.05 0.14 0.24 -0.04 3.23 3.61 1v3aA1 TRP 68 HB3 0.05 0.00 0.01 -0.04 3.23 3.25 1v3aA1 TRP 68 HD1 0.04 0.02 -0.07 -0.04 7.22 7.17 1v3aA1 TRP 68 HE1 0.01 0.01 -0.07 -0.04 10.20 10.12 1v3aA1 TRP 68 HE3 0.04 -0.02 -0.09 -0.04 7.59 7.48 1v3aA1 TRP 68 HZ2 -0.00 0.05 -0.22 -0.04 7.44 7.22 1v3aA1 TRP 68 HZ3 0.04 -0.03 -0.12 -0.04 7.13 6.98 1v3aA1 TRP 68 HH2 -0.09 0.00 -0.18 -0.04 7.19 6.88 1v3aA1 PRO 69 HA 0.10 0.16 0.32 -0.51 4.44 4.51 1v3aA1 PRO 69 HB2 0.07 0.04 0.07 -0.04 2.28 2.42 1v3aA1 PRO 69 HB3 0.11 0.16 -0.05 -0.04 2.02 2.20 1v3aA1 PRO 69 HG2 0.13 -0.18 -0.30 -0.04 2.03 1.63 1v3aA1 PRO 69 HG3 0.13 -0.13 -1.05 -0.04 2.03 0.94 1v3aA1 PRO 69 HD2 0.22 0.11 -0.08 -0.04 3.68 3.89 1v3aA1 PRO 69 HD3 0.33 0.17 0.09 -0.04 3.65 4.19 1v3aA1 PHE 70 H 0.26 0.57 0.07 -0.55 8.34 8.69 1v3aA1 PHE 70 HA 0.02 0.11 0.66 -0.75 4.62 4.65 1v3aA1 PHE 70 HB2 -0.00 -0.04 0.01 -0.04 3.15 3.08 1v3aA1 PHE 70 HB3 0.02 0.08 -0.14 -0.04 3.06 2.98 1v3aA1 PHE 70 HD2 0.03 0.15 -0.00 -0.04 7.28 7.42 1v3aA1 PHE 70 HE2 0.02 0.03 -0.10 -0.04 7.38 7.29 1v3aA1 PHE 70 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 1v3aA1 ASP 71 H -0.90 0.25 0.22 -0.55 8.40 7.42 1v3aA1 ASP 71 HA -0.27 0.16 0.45 -0.75 4.63 4.22 1v3aA1 ASP 71 HB2 -0.58 0.11 -0.31 -0.04 2.71 1.89 1v3aA1 ASP 71 HB3 -0.72 -0.15 0.00 -0.04 2.70 1.79 1v3aA1 ASP 72 H -0.20 0.17 0.15 -0.55 8.40 7.97 1v3aA1 ASP 72 HA -0.12 0.18 0.51 -0.75 4.63 4.45 1v3aA1 ASP 72 HB2 -0.09 -0.04 0.14 -0.04 2.71 2.68 1v3aA1 ASP 72 HB3 -0.07 0.05 0.07 -0.04 2.70 2.71 1v3aA1 GLY 73 H -0.35 -0.08 -0.52 -0.55 8.43 6.94 1v3aA1 GLY 73 HA2 -0.00 0.08 0.50 -0.51 4.01 4.07 1v3aA1 GLY 73 HA3 0.03 -0.03 0.24 -0.51 4.01 3.74 1v3aA1 ALA 74 H -0.22 0.32 -0.20 -0.55 8.40 7.76 1v3aA1 ALA 74 HA 0.12 0.11 0.79 -0.75 4.34 4.60 1v3aA1 ALA 74 HB3 0.13 -0.01 0.18 -0.04 1.41 1.66 1v3aA1 PRO 75 HA -0.05 0.12 0.47 -0.51 4.44 4.46 1v3aA1 PRO 75 HB2 -0.10 -0.01 0.07 -0.04 2.28 2.19 1v3aA1 PRO 75 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 1v3aA1 PRO 75 HG2 -0.18 -0.01 -0.02 -0.04 2.03 1.78 1v3aA1 PRO 75 HG3 -0.09 0.02 0.03 -0.04 2.03 1.94 1v3aA1 PRO 75 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1v3aA1 PRO 75 HD3 0.01 0.19 0.18 -0.04 3.65 3.98 1v3aA1 PRO 76 HA -0.07 0.20 0.54 -0.51 4.44 4.60 1v3aA1 PRO 76 HB2 -0.06 -0.07 0.06 -0.04 2.28 2.17 1v3aA1 PRO 76 HB3 -0.05 0.09 0.13 -0.04 2.02 2.16 1v3aA1 PRO 76 HG2 -0.06 -0.16 0.07 -0.04 2.03 1.84 1v3aA1 PRO 76 HG3 -0.04 0.10 0.09 -0.04 2.03 2.13 1v3aA1 PRO 76 HD2 -0.06 0.07 0.24 -0.04 3.68 3.89 1v3aA1 PRO 76 HD3 -0.05 0.22 0.20 -0.04 3.65 3.98 1v3aA1 PRO 77 HA -0.17 0.10 0.25 -0.51 4.44 4.11 1v3aA1 PRO 77 HB2 -0.11 0.04 0.02 -0.04 2.28 2.19 1v3aA1 PRO 77 HB3 -0.08 0.09 0.08 -0.04 2.02 2.07 1v3aA1 PRO 77 HG2 -0.07 -0.01 -0.05 -0.04 2.03 1.87 1v3aA1 PRO 77 HG3 -0.05 0.04 0.03 -0.04 2.03 2.01 1v3aA1 PRO 77 HD2 -0.06 0.07 0.19 -0.04 3.68 3.85 1v3aA1 PRO 77 HD3 -0.06 0.23 0.18 -0.04 3.65 3.96 1v3aA1 GLY 78 H -0.10 0.04 -0.73 -0.55 8.43 7.09 1v3aA1 GLY 78 HA2 -0.08 0.12 0.44 -0.51 4.01 3.99 1v3aA1 GLY 78 HA3 -0.07 0.04 0.22 -0.51 4.01 3.69 1v3aA1 LYS 79 H -0.12 0.24 -0.02 -0.55 8.42 7.97 1v3aA1 LYS 79 HA -0.13 0.17 0.65 -0.75 4.32 4.25 1v3aA1 LYS 79 HB2 -0.07 0.03 0.10 -0.04 1.87 1.89 1v3aA1 LYS 79 HB3 -0.07 0.00 0.07 -0.04 1.79 1.75 1v3aA1 LYS 79 HG2 -0.08 0.02 0.02 -0.04 1.46 1.38 1v3aA1 LYS 79 HG3 -0.15 0.03 -0.12 -0.04 1.46 1.18 1v3aA1 LYS 79 HD2 -0.05 0.00 -0.04 -0.04 1.69 1.56 1v3aA1 LYS 79 HD3 -0.06 0.05 -0.04 -0.04 1.68 1.59 1v3aA1 LYS 79 HE2 -0.17 0.04 -0.20 -0.04 2.99 2.62 1v3aA1 LYS 79 HE3 -0.12 -0.14 -0.40 -0.04 2.99 2.29 1v3aA1 VAL 80 H -0.24 0.23 -0.22 -0.55 8.24 7.46 1v3aA1 VAL 80 HA -0.44 0.04 0.24 -0.75 4.13 3.22 1v3aA1 VAL 80 HB -0.39 0.06 -0.04 -0.04 2.12 1.71 1v3aA1 VAL 80 HG13 -1.37 0.00 -0.08 -0.04 0.97 -0.52 1v3aA1 VAL 80 HG23 -0.51 0.05 -0.11 -0.04 0.95 0.34 1v3aA1 VAL 81 H -0.30 0.20 -0.72 -0.55 8.24 6.87 1v3aA1 VAL 81 HA -0.18 0.03 0.36 -0.75 4.13 3.58 1v3aA1 VAL 81 HB -0.85 0.00 -0.03 -0.04 2.12 1.20 1v3aA1 VAL 81 HG13 -0.40 0.04 0.00 -0.04 0.97 0.58 1v3aA1 VAL 81 HG23 -0.87 0.01 -0.00 -0.04 0.95 0.05 1v3aA1 GLU 82 H -0.16 0.44 -0.08 -0.55 8.60 8.25 1v3aA1 GLU 82 HA 0.14 0.07 0.36 -0.75 4.29 4.11 1v3aA1 GLU 82 HB2 0.09 0.02 0.05 -0.04 2.09 2.21 1v3aA1 GLU 82 HB3 0.13 0.03 0.09 -0.04 1.99 2.21 1v3aA1 GLU 82 HG2 0.00 0.04 0.10 -0.04 2.34 2.45 1v3aA1 GLU 82 HG3 -0.02 -0.11 0.11 -0.04 2.34 2.27 1v3aA1 ASP 83 H -0.02 0.17 -0.26 -0.55 8.40 7.75 1v3aA1 ASP 83 HA 0.15 0.04 0.39 -0.75 4.63 4.45 1v3aA1 ASP 83 HB2 -0.13 -0.03 0.07 -0.04 2.71 2.58 1v3aA1 ASP 83 HB3 -0.04 0.06 -0.02 -0.04 2.70 2.66 1v3aA1 TRP 84 H 0.20 0.48 -0.24 -0.55 7.97 7.86 1v3aA1 TRP 84 HA 0.40 -0.02 0.41 -0.75 4.62 4.65 1v3aA1 TRP 84 HB2 -0.03 0.05 0.03 -0.04 3.23 3.23 1v3aA1 TRP 84 HB3 -0.02 0.11 0.16 -0.04 3.23 3.44 1v3aA1 TRP 84 HD1 0.11 -0.03 -0.06 -0.04 7.22 7.21 1v3aA1 TRP 84 HE1 0.04 -0.20 0.06 -0.04 10.20 10.05 1v3aA1 TRP 84 HE3 -0.01 0.08 -0.65 -0.04 7.59 6.96 1v3aA1 TRP 84 HZ2 -0.17 -0.08 -0.34 -0.04 7.44 6.80 1v3aA1 TRP 84 HZ3 -0.19 0.04 -0.12 -0.04 7.13 6.82 1v3aA1 TRP 84 HH2 -0.37 0.02 -0.06 -0.04 7.19 6.73 1v3aA1 LEU 85 H 0.39 0.58 0.00 -0.55 8.37 8.79 1v3aA1 LEU 85 HA 0.51 -0.00 0.24 -0.75 4.35 4.34 1v3aA1 LEU 85 HB2 0.20 0.06 0.10 -0.04 1.64 1.95 1v3aA1 LEU 85 HB3 0.16 0.00 -0.06 -0.04 1.64 1.71 1v3aA1 LEU 85 HG 0.12 -0.02 -0.04 -0.04 1.64 1.65 1v3aA1 LEU 85 HD13 0.10 -0.00 -0.11 -0.04 0.93 0.87 1v3aA1 LEU 85 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.97 1v3aA1 SER 86 H 0.18 0.54 -0.09 -0.55 8.46 8.53 1v3aA1 SER 86 HA 0.10 0.01 0.37 -0.75 4.49 4.21 1v3aA1 SER 86 HB2 0.10 -0.00 0.09 -0.04 3.95 4.09 1v3aA1 SER 86 HB3 0.12 0.06 0.09 -0.04 3.93 4.16 1v3aA1 LEU 87 H 0.15 0.49 -0.34 -0.55 8.37 8.12 1v3aA1 LEU 87 HA 0.05 -0.02 0.51 -0.75 4.35 4.13 1v3aA1 LEU 87 HB2 0.11 -0.01 0.10 -0.04 1.64 1.79 1v3aA1 LEU 87 HB3 0.04 0.16 0.27 -0.04 1.64 2.07 1v3aA1 LEU 87 HG -0.08 0.01 -0.34 -0.04 1.64 1.19 1v3aA1 LEU 87 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.67 1v3aA1 LEU 87 HD23 -0.33 -0.02 -0.07 -0.04 0.89 0.42 1v3aA1 VAL 88 H -0.09 0.68 0.05 -0.55 8.24 8.33 1v3aA1 VAL 88 HA 0.10 -0.01 0.12 -0.75 4.13 3.59 1v3aA1 VAL 88 HB -0.12 0.03 -0.00 -0.04 2.12 1.99 1v3aA1 VAL 88 HG13 -0.33 -0.01 -0.09 -0.04 0.97 0.49 1v3aA1 VAL 88 HG23 -1.42 0.02 -0.04 -0.04 0.95 -0.53 1v3aA1 LYS 89 H 0.09 0.50 -0.38 -0.55 8.42 8.08 1v3aA1 LYS 89 HA 0.15 0.07 0.45 -0.75 4.32 4.24 1v3aA1 LYS 89 HB2 0.11 -0.04 -0.00 -0.04 1.87 1.89 1v3aA1 LYS 89 HB3 0.10 0.09 0.12 -0.04 1.79 2.07 1v3aA1 LYS 89 HG2 0.08 -0.07 -0.07 -0.04 1.46 1.36 1v3aA1 LYS 89 HG3 0.09 0.01 -0.22 -0.04 1.46 1.30 1v3aA1 LYS 89 HD2 0.09 -0.04 -0.07 -0.04 1.69 1.63 1v3aA1 LYS 89 HD3 0.16 0.05 -0.01 -0.04 1.68 1.84 1v3aA1 LYS 89 HE2 0.09 0.00 -0.08 -0.04 2.99 2.96 1v3aA1 LYS 89 HE3 0.06 -0.06 -0.08 -0.04 2.99 2.88 1v3aA1 ALA 90 H 0.09 0.54 -0.03 -0.55 8.40 8.46 1v3aA1 ALA 90 HA 0.07 0.00 0.40 -0.75 4.34 4.06 1v3aA1 ALA 90 HB3 0.05 -0.00 0.16 -0.04 1.41 1.57 1v3aA1 LYS 91 H 0.08 0.76 0.01 -0.55 8.42 8.72 1v3aA1 LYS 91 HA 0.02 0.00 0.38 -0.75 4.32 3.97 1v3aA1 LYS 91 HB2 0.10 0.06 -0.08 -0.04 1.87 1.90 1v3aA1 LYS 91 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 1v3aA1 LYS 91 HG2 0.00 0.18 -0.02 -0.04 1.46 1.58 1v3aA1 LYS 91 HG3 -0.07 -0.08 -0.12 -0.04 1.46 1.15 1v3aA1 LYS 91 HD2 -0.08 -0.05 -0.05 -0.04 1.69 1.46 1v3aA1 LYS 91 HD3 -0.06 0.02 0.00 -0.04 1.68 1.60 1v3aA1 LYS 91 HE2 0.00 -0.01 -0.29 -0.04 2.99 2.65 1v3aA1 LYS 91 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1v3aA1 PHE 92 H 0.24 0.19 -0.62 -0.55 8.34 7.60 1v3aA1 PHE 92 HA 0.05 0.25 0.69 -0.75 4.62 4.86 1v3aA1 PHE 92 HB2 0.13 -0.12 0.05 -0.04 3.15 3.17 1v3aA1 PHE 92 HB3 0.10 0.16 0.12 -0.04 3.06 3.41 1v3aA1 PHE 92 HD2 0.09 -0.00 0.05 -0.04 7.28 7.38 1v3aA1 PHE 92 HE2 0.07 -0.11 0.01 -0.04 7.38 7.31 1v3aA1 PHE 92 HZ 0.06 -0.08 -0.02 -0.04 7.32 7.24 1v3aA1 CYS 93 H 0.11 0.12 -0.13 -0.55 8.50 8.05 1v3aA1 CYS 93 HA -0.06 0.11 0.70 -0.75 4.58 4.58 1v3aA1 CYS 93 HB2 0.10 0.14 0.09 -0.04 2.97 3.25 1v3aA1 CYS 93 HB3 0.04 -0.03 0.20 -0.04 2.97 3.14 1v3aA1 GLU 94 H 0.00 0.59 0.14 -0.55 8.60 8.79 1v3aA1 GLU 94 HA -0.02 -0.02 0.32 -0.75 4.29 3.82 1v3aA1 GLU 94 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.05 1v3aA1 GLU 94 HB3 -0.00 0.01 0.12 -0.04 1.99 2.07 1v3aA1 GLU 94 HG2 -0.01 -0.08 0.00 -0.04 2.34 2.21 1v3aA1 GLU 94 HG3 -0.01 0.05 -0.08 -0.04 2.34 2.26 1v3aA1 ALA 95 H -0.08 0.18 -0.64 -0.55 8.40 7.31 1v3aA1 ALA 95 HA -0.06 0.12 0.61 -0.75 4.34 4.25 1v3aA1 ALA 95 HB3 -0.05 0.02 -0.10 -0.04 1.41 1.23 1v3aA1 PRO 96 HA -0.18 0.19 0.42 -0.51 4.44 4.35 1v3aA1 PRO 96 HB2 -0.06 0.01 0.16 -0.04 2.28 2.35 1v3aA1 PRO 96 HB3 -0.07 0.01 0.11 -0.04 2.02 2.04 1v3aA1 PRO 96 HG2 -0.05 0.01 0.02 -0.04 2.03 1.97 1v3aA1 PRO 96 HG3 -0.04 0.01 0.07 -0.04 2.03 2.03 1v3aA1 PRO 96 HD2 -0.06 0.07 0.18 -0.04 3.68 3.84 1v3aA1 PRO 96 HD3 -0.06 0.14 0.15 -0.04 3.65 3.84 1v3aA1 GLY 97 H -0.20 0.09 -1.11 -0.55 8.43 6.66 1v3aA1 GLY 97 HA2 -0.28 0.11 0.37 -0.51 4.01 3.69 1v3aA1 GLY 97 HA3 0.02 0.01 0.47 -0.51 4.01 3.99 1v3aA1 SER 98 H -0.00 0.03 0.04 -0.55 8.46 7.98 1v3aA1 SER 98 HA 0.01 0.01 0.34 -0.75 4.49 4.10 1v3aA1 SER 98 HB2 -0.02 -0.13 0.01 -0.04 3.95 3.77 1v3aA1 SER 98 HB3 0.02 0.34 0.20 -0.04 3.93 4.45 1v3aA1 CYS 99 H -0.01 0.24 0.30 -0.55 8.50 8.49 1v3aA1 CYS 99 HA 0.04 0.31 0.65 -0.75 4.58 4.83 1v3aA1 CYS 99 HB2 0.01 0.05 -0.53 -0.04 2.97 2.46 1v3aA1 CYS 99 HB3 -0.03 -0.16 -0.32 -0.04 2.97 2.42 1v3aA1 VAL 100 H -0.25 0.53 0.36 -0.55 8.24 8.34 1v3aA1 VAL 100 HA -0.35 0.25 0.93 -0.75 4.13 4.20 1v3aA1 VAL 100 HB -2.66 -0.07 0.12 -0.04 2.12 -0.54 1v3aA1 VAL 100 HG13 -0.61 -0.01 -0.20 -0.04 0.97 0.10 1v3aA1 VAL 100 HG23 -0.29 0.03 -0.19 -0.04 0.95 0.46 1v3aA1 ALA 101 H -0.23 0.71 0.36 -0.55 8.40 8.69 1v3aA1 ALA 101 HA -0.12 0.15 0.85 -0.75 4.34 4.47 1v3aA1 ALA 101 HB3 -0.17 0.00 0.08 -0.04 1.41 1.29 1v3aA1 VAL 102 H 0.04 0.74 0.44 -0.55 8.24 8.92 1v3aA1 VAL 102 HA 0.08 0.19 1.05 -0.75 4.13 4.69 1v3aA1 VAL 102 HB 0.10 -0.02 0.16 -0.04 2.12 2.31 1v3aA1 VAL 102 HG13 0.03 0.02 -0.19 -0.04 0.97 0.78 1v3aA1 VAL 102 HG23 0.18 0.03 0.04 -0.04 0.95 1.16 1v3aA1 HIS 103 H 0.14 0.32 0.31 -0.55 8.41 8.64 1v3aA1 HIS 103 HA 0.02 0.27 0.88 -0.75 4.63 5.04 1v3aA1 HIS 103 HB2 -0.06 0.07 -0.13 -0.04 3.26 3.11 1v3aA1 HIS 103 HB3 -0.07 -0.08 -0.02 -0.04 3.20 2.99 1v3aA1 HIS 103 HD2 -0.17 0.26 0.00 -0.04 6.97 7.01 1v3aA1 HIS 103 HE1 -0.09 -0.12 -0.21 -0.04 7.75 7.29 1v3aA1 CYS 104 H -0.95 0.46 0.20 -0.55 8.50 7.66 1v3aA1 CYS 104 HA -0.24 -0.02 0.61 -0.75 4.58 4.17 1v3aA1 CYS 104 HB2 -0.12 -0.01 0.02 -0.04 2.97 2.82 1v3aA1 CYS 104 HB3 -0.10 0.04 -0.16 -0.04 2.97 2.72 1v3aA1 VAL 105 H -0.11 0.06 0.11 -0.55 8.24 7.75 1v3aA1 VAL 105 HA -0.05 0.02 0.53 -0.75 4.13 3.87 1v3aA1 VAL 105 HB -0.02 -0.03 0.11 -0.04 2.12 2.14 1v3aA1 VAL 105 HG13 0.00 0.03 -0.09 -0.04 0.97 0.87 1v3aA1 VAL 105 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 1v3aA1 ALA 106 H -0.06 0.15 0.15 -0.55 8.40 8.09 1v3aA1 ALA 106 HA -0.10 0.05 0.37 -0.75 4.34 3.91 1v3aA1 ALA 106 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1v3aA1 GLY 107 H -0.01 0.15 0.05 -0.55 8.43 8.07 1v3aA1 GLY 107 HA2 0.01 0.06 0.46 -0.51 4.01 4.04 1v3aA1 GLY 107 HA3 0.00 0.05 0.32 -0.51 4.01 3.88 1v3aA1 LEU 108 H -0.00 0.23 0.04 -0.55 8.37 8.10 1v3aA1 LEU 108 HA 0.02 0.15 0.76 -0.75 4.35 4.53 1v3aA1 LEU 108 HB2 0.01 0.07 -0.19 -0.04 1.64 1.49 1v3aA1 LEU 108 HB3 0.01 -0.04 0.14 -0.04 1.64 1.71 1v3aA1 LEU 108 HG 0.02 0.09 0.07 -0.04 1.64 1.78 1v3aA1 LEU 108 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1v3aA1 LEU 108 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 1v3aA1 GLY 109 H 0.04 0.21 0.03 -0.55 8.43 8.16 1v3aA1 GLY 109 HA2 0.04 0.18 0.24 -0.51 4.01 3.96 1v3aA1 GLY 109 HA3 0.02 0.08 0.70 -0.51 4.01 4.30 1v3aA1 ARG 110 H 0.02 0.19 0.01 -0.55 8.46 8.13 1v3aA1 ARG 110 HA -0.14 0.18 0.67 -0.75 4.34 4.30 1v3aA1 ARG 110 HB2 -0.02 0.02 -0.16 -0.04 1.90 1.69 1v3aA1 ARG 110 HB3 0.03 0.02 0.05 -0.04 1.80 1.87 1v3aA1 ARG 110 HG2 -0.16 0.01 -0.05 -0.04 1.67 1.43 1v3aA1 ARG 110 HG3 -0.34 0.01 -0.09 -0.04 1.67 1.21 1v3aA1 ARG 110 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.18 1v3aA1 ARG 110 HD3 0.03 0.01 -0.13 -0.04 3.22 3.09 1v3aA1 ALA 111 H -0.02 0.19 -0.20 -0.55 8.40 7.82 1v3aA1 ALA 111 HA 0.02 0.04 0.28 -0.75 4.34 3.92 1v3aA1 ALA 111 HB3 0.03 0.03 0.02 -0.04 1.41 1.44 1v3aA1 PRO 112 HA 0.09 0.12 0.29 -0.51 4.44 4.43 1v3aA1 PRO 112 HB2 0.07 -0.01 -0.06 -0.04 2.28 2.25 1v3aA1 PRO 112 HB3 0.07 0.12 -0.03 -0.04 2.02 2.14 1v3aA1 PRO 112 HG2 0.04 0.02 -0.08 -0.04 2.03 1.97 1v3aA1 PRO 112 HG3 0.05 0.08 -0.18 -0.04 2.03 1.94 1v3aA1 PRO 112 HD2 0.03 0.18 0.14 -0.04 3.68 3.98 1v3aA1 PRO 112 HD3 0.03 -0.12 -0.15 -0.04 3.65 3.38 1v3aA1 VAL 113 H 0.03 0.11 -0.43 -0.55 8.24 7.40 1v3aA1 VAL 113 HA -0.07 0.06 0.32 -0.75 4.13 3.68 1v3aA1 VAL 113 HB -0.03 -0.05 0.03 -0.04 2.12 2.03 1v3aA1 VAL 113 HG13 0.04 -0.00 -0.14 -0.04 0.97 0.83 1v3aA1 VAL 113 HG23 -0.14 0.03 -0.04 -0.04 0.95 0.76 1v3aA1 LEU 114 H 0.14 0.38 -0.41 -0.55 8.37 7.93 1v3aA1 LEU 114 HA 0.65 0.08 0.49 -0.75 4.35 4.82 1v3aA1 LEU 114 HB2 0.30 -0.03 0.07 -0.04 1.64 1.94 1v3aA1 LEU 114 HB3 0.27 0.05 0.16 -0.04 1.64 2.07 1v3aA1 LEU 114 HG 0.68 0.00 -0.25 -0.04 1.64 2.03 1v3aA1 LEU 114 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.89 1v3aA1 LEU 114 HD23 0.27 0.01 -0.05 -0.04 0.89 1.07 1v3aA1 VAL 115 H 0.22 0.18 -0.01 -0.55 8.24 8.08 1v3aA1 VAL 115 HA 0.31 0.05 0.21 -0.75 4.13 3.95 1v3aA1 VAL 115 HB 0.15 0.01 0.13 -0.04 2.12 2.37 1v3aA1 VAL 115 HG13 0.22 0.01 -0.07 -0.04 0.97 1.09 1v3aA1 VAL 115 HG23 0.20 0.03 0.03 -0.04 0.95 1.16 1v3aA1 ALA 116 H 0.02 0.55 -0.14 -0.55 8.40 8.28 1v3aA1 ALA 116 HA -0.06 -0.03 0.27 -0.75 4.34 3.78 1v3aA1 ALA 116 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.31 1v3aA1 LEU 117 H -0.42 0.55 -0.48 -0.55 8.37 7.48 1v3aA1 LEU 117 HA -0.45 -0.03 0.38 -0.75 4.35 3.50 1v3aA1 LEU 117 HB2 -0.87 0.28 0.24 -0.04 1.64 1.25 1v3aA1 LEU 117 HB3 -2.54 0.01 0.14 -0.04 1.64 -0.79 1v3aA1 LEU 117 HG -1.00 -0.03 0.04 -0.04 1.64 0.61 1v3aA1 LEU 117 HD13 -0.60 -0.02 -0.06 -0.04 0.93 0.21 1v3aA1 LEU 117 HD23 -0.62 -0.01 0.04 -0.04 0.89 0.25 1v3aA1 ALA 118 H -0.98 0.44 -0.09 -0.55 8.40 7.22 1v3aA1 ALA 118 HA -0.53 0.02 0.34 -0.75 4.34 3.42 1v3aA1 ALA 118 HB3 -0.26 0.03 0.03 -0.04 1.41 1.17 1v3aA1 LEU 119 H -0.33 0.32 -0.28 -0.55 8.37 7.54 1v3aA1 LEU 119 HA -0.31 0.02 0.36 -0.75 4.35 3.66 1v3aA1 LEU 119 HB2 -0.15 -0.01 0.00 -0.04 1.64 1.44 1v3aA1 LEU 119 HB3 -0.14 0.13 0.11 -0.04 1.64 1.69 1v3aA1 LEU 119 HG -0.22 -0.06 -0.14 -0.04 1.64 1.18 1v3aA1 LEU 119 HD13 -0.44 0.00 0.01 -0.04 0.93 0.46 1v3aA1 LEU 119 HD23 -0.28 -0.01 -0.02 -0.04 0.89 0.53 1v3aA1 ILE 120 H -0.17 0.53 -0.15 -0.55 8.25 7.91 1v3aA1 ILE 120 HA -0.06 -0.01 0.49 -0.75 4.18 3.85 1v3aA1 ILE 120 HB 0.04 0.12 0.14 -0.04 1.89 2.15 1v3aA1 ILE 120 HG12 0.21 -0.07 -0.03 -0.04 1.49 1.56 1v3aA1 ILE 120 HG13 0.06 -0.10 -0.38 -0.04 1.21 0.74 1v3aA1 ILE 120 HG23 0.03 0.04 -0.11 -0.04 0.93 0.85 1v3aA1 ILE 120 HD13 0.05 0.01 -0.13 -0.04 0.88 0.77 1v3aA1 GLU 121 H -0.17 0.52 0.03 -0.55 8.60 8.44 1v3aA1 GLU 121 HA -0.07 0.12 0.39 -0.75 4.29 3.98 1v3aA1 GLU 121 HB2 -0.21 0.06 0.14 -0.04 2.09 2.04 1v3aA1 GLU 121 HB3 -0.07 -0.16 0.07 -0.04 1.99 1.79 1v3aA1 GLU 121 HG2 -0.08 0.17 0.06 -0.04 2.34 2.44 1v3aA1 GLU 121 HG3 0.02 -0.08 -0.04 -0.04 2.34 2.20 1v3aA1 SER 122 H -0.18 0.43 -0.36 -0.55 8.46 7.81 1v3aA1 SER 122 HA 0.01 0.10 0.59 -0.75 4.49 4.44 1v3aA1 SER 122 HB2 0.12 -0.05 0.12 -0.04 3.95 4.11 1v3aA1 SER 122 HB3 -0.07 0.03 0.09 -0.04 3.93 3.94 1v3aA1 GLY 123 H -0.06 0.45 -0.28 -0.55 8.43 7.99 1v3aA1 GLY 123 HA2 -0.03 0.02 0.26 -0.51 4.01 3.75 1v3aA1 GLY 123 HA3 -0.02 0.06 0.71 -0.51 4.01 4.25 1v3aA1 MET 124 H -0.07 0.23 0.23 -0.55 8.47 8.32 1v3aA1 MET 124 HA -0.05 0.03 0.51 -0.75 4.52 4.26 1v3aA1 MET 124 HB2 -0.11 0.16 0.10 -0.04 2.15 2.26 1v3aA1 MET 124 HB3 -0.08 -0.09 -0.24 -0.04 2.03 1.58 1v3aA1 MET 124 HG2 -0.11 -0.05 -0.09 -0.04 2.63 2.34 1v3aA1 MET 124 HG3 -0.05 -0.20 0.12 -0.04 2.56 2.38 1v3aA1 MET 124 HE3 -0.24 0.02 -0.04 -0.04 2.10 1.80 1v3aA1 LYS 125 H -0.05 0.13 0.19 -0.55 8.42 8.14 1v3aA1 LYS 125 HA -0.03 0.21 0.83 -0.75 4.32 4.57 1v3aA1 LYS 125 HB2 -0.08 -0.01 0.17 -0.04 1.87 1.90 1v3aA1 LYS 125 HB3 -0.15 -0.11 0.06 -0.04 1.79 1.55 1v3aA1 LYS 125 HG2 -0.07 -0.00 0.03 -0.04 1.46 1.37 1v3aA1 LYS 125 HG3 -0.06 0.07 0.06 -0.04 1.46 1.49 1v3aA1 LYS 125 HD2 -0.05 -0.08 -0.04 -0.04 1.69 1.48 1v3aA1 LYS 125 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.59 1v3aA1 LYS 125 HE2 -0.04 0.14 -0.26 -0.04 2.99 2.79 1v3aA1 LYS 125 HE3 -0.04 0.15 -0.04 -0.04 2.99 3.02 1v3aA1 TYR 126 H 0.08 0.30 0.13 -0.55 8.29 8.25 1v3aA1 TYR 126 HA 0.02 0.08 0.25 -0.75 4.56 4.14 1v3aA1 TYR 126 HB2 0.13 0.03 0.10 -0.04 3.06 3.28 1v3aA1 TYR 126 HB3 0.04 0.08 0.14 -0.04 2.98 3.21 1v3aA1 TYR 126 HD2 -0.03 -0.02 -0.07 -0.04 7.15 6.98 1v3aA1 TYR 126 HE2 -0.03 -0.00 -0.08 -0.04 6.85 6.70 1v3aA1 GLU 127 H -0.80 0.13 -0.19 -0.55 8.60 7.19 1v3aA1 GLU 127 HA -0.23 0.08 0.36 -0.75 4.29 3.74 1v3aA1 GLU 127 HB2 -0.29 -0.02 0.02 -0.04 2.09 1.77 1v3aA1 GLU 127 HB3 -0.19 0.06 0.00 -0.04 1.99 1.83 1v3aA1 GLU 127 HG2 -1.02 -0.03 0.01 -0.04 2.34 1.26 1v3aA1 GLU 127 HG3 -0.58 0.02 0.02 -0.04 2.34 1.76 1v3aA1 ASP 128 H -0.11 0.22 -0.30 -0.55 8.40 7.67 1v3aA1 ASP 128 HA 0.00 0.10 0.62 -0.75 4.63 4.60 1v3aA1 ASP 128 HB2 -0.04 -0.03 0.12 -0.04 2.71 2.72 1v3aA1 ASP 128 HB3 -0.02 0.05 0.14 -0.04 2.70 2.83 1v3aA1 ALA 129 H -0.00 0.45 -0.03 -0.55 8.40 8.27 1v3aA1 ALA 129 HA 0.04 0.04 0.28 -0.75 4.34 3.94 1v3aA1 ALA 129 HB3 0.04 0.04 0.01 -0.04 1.41 1.45 1v3aA1 ILE 130 H 0.08 0.55 -0.26 -0.55 8.25 8.07 1v3aA1 ILE 130 HA 0.10 -0.03 0.43 -0.75 4.18 3.93 1v3aA1 ILE 130 HB 0.06 0.09 0.09 -0.04 1.89 2.09 1v3aA1 ILE 130 HG12 0.10 0.12 0.09 -0.04 1.49 1.76 1v3aA1 ILE 130 HG13 0.13 -0.03 0.03 -0.04 1.21 1.30 1v3aA1 ILE 130 HG23 0.07 0.01 -0.03 -0.04 0.93 0.94 1v3aA1 ILE 130 HD13 0.22 -0.02 -0.03 -0.04 0.88 1.01 1v3aA1 GLN 131 H 0.08 0.34 -0.18 -0.55 8.47 8.15 1v3aA1 GLN 131 HA 0.05 -0.01 0.25 -0.75 4.36 3.90 1v3aA1 GLN 131 HB2 0.08 0.19 0.12 -0.04 2.15 2.49 1v3aA1 GLN 131 HB3 0.04 -0.01 0.08 -0.04 2.02 2.09 1v3aA1 GLN 131 HG2 0.03 -0.03 0.03 -0.04 2.40 2.39 1v3aA1 GLN 131 HG3 0.04 -0.04 0.08 -0.04 2.39 2.43 1v3aA1 GLN 131 HE21 0.00 0.40 0.21 -0.04 6.97 7.55 1v3aA1 GLN 131 HE22 -0.00 -0.09 0.01 -0.04 7.69 7.57 1v3aA1 PHE 132 H 0.23 0.21 -0.69 -0.55 8.34 7.53 1v3aA1 PHE 132 HA 0.03 0.11 0.63 -0.75 4.62 4.64 1v3aA1 PHE 132 HB2 0.04 0.00 0.01 -0.04 3.15 3.16 1v3aA1 PHE 132 HB3 0.05 0.03 0.10 -0.04 3.06 3.19 1v3aA1 PHE 132 HD2 0.06 -0.01 -0.13 -0.04 7.28 7.15 1v3aA1 PHE 132 HE2 0.06 -0.00 -0.04 -0.04 7.38 7.36 1v3aA1 PHE 132 HZ 0.06 0.01 -0.02 -0.04 7.32 7.32 1v3aA1 ILE 133 H 0.22 0.58 0.16 -0.55 8.25 8.65 1v3aA1 ILE 133 HA 0.16 0.14 0.66 -0.75 4.18 4.38 1v3aA1 ILE 133 HB 0.11 -0.07 0.00 -0.04 1.89 1.89 1v3aA1 ILE 133 HG12 0.11 0.07 -0.04 -0.04 1.49 1.58 1v3aA1 ILE 133 HG13 0.11 -0.02 0.19 -0.04 1.21 1.44 1v3aA1 ILE 133 HG23 0.18 0.00 -0.03 -0.04 0.93 1.04 1v3aA1 ILE 133 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 1v3aA1 ARG 134 H 0.09 0.54 0.16 -0.55 8.46 8.70 1v3aA1 ARG 134 HA 0.05 0.06 0.31 -0.75 4.34 4.01 1v3aA1 ARG 134 HB2 0.06 0.00 0.09 -0.04 1.90 2.02 1v3aA1 ARG 134 HB3 0.05 0.10 -0.12 -0.04 1.80 1.79 1v3aA1 ARG 134 HG2 0.04 -0.12 0.06 -0.04 1.67 1.61 1v3aA1 ARG 134 HG3 0.04 -0.19 -0.17 -0.04 1.67 1.31 1v3aA1 ARG 134 HD2 0.04 -0.06 -0.10 -0.04 3.22 3.05 1v3aA1 ARG 134 HD3 0.04 0.09 -0.12 -0.04 3.22 3.19 1v3aA1 GLN 135 H 0.04 0.18 -0.92 -0.55 8.47 7.23 1v3aA1 GLN 135 HA 0.01 0.01 0.27 -0.75 4.36 3.89 1v3aA1 GLN 135 HB2 -0.04 -0.04 0.07 -0.04 2.15 2.10 1v3aA1 GLN 135 HB3 -0.02 0.18 -0.05 -0.04 2.02 2.09 1v3aA1 GLN 135 HG2 -0.09 0.15 0.05 -0.04 2.40 2.47 1v3aA1 GLN 135 HG3 0.00 -0.03 -0.10 -0.04 2.39 2.22 1v3aA1 GLN 135 HE21 0.01 -0.01 -0.17 -0.04 6.97 6.76 1v3aA1 GLN 135 HE22 -0.01 -0.04 -0.14 -0.04 7.69 7.46 1v3aA1 LYS 136 H 0.03 0.28 -0.51 -0.55 8.42 7.67 1v3aA1 LYS 136 HA 0.02 0.06 0.45 -0.75 4.32 4.10 1v3aA1 LYS 136 HB2 0.05 0.03 0.06 -0.04 1.87 1.97 1v3aA1 LYS 136 HB3 0.05 0.01 -0.02 -0.04 1.79 1.80 1v3aA1 LYS 136 HG2 0.05 0.02 0.09 -0.04 1.46 1.58 1v3aA1 LYS 136 HG3 0.09 -0.04 -0.00 -0.04 1.46 1.47 1v3aA1 LYS 136 HD2 0.12 -0.16 -0.10 -0.04 1.69 1.51 1v3aA1 LYS 136 HD3 0.07 0.16 -0.28 -0.04 1.68 1.58 1v3aA1 LYS 136 HE2 0.11 -0.06 -0.05 -0.04 2.99 2.95 1v3aA1 LYS 136 HE3 0.04 0.05 0.05 -0.04 2.99 3.10 1v3aA1 ARG 137 H 0.03 0.45 -0.33 -0.55 8.46 8.06 1v3aA1 ARG 137 HA 0.02 -0.04 0.32 -0.75 4.34 3.89 1v3aA1 ARG 137 HB2 0.01 0.08 -0.13 -0.04 1.90 1.83 1v3aA1 ARG 137 HB3 0.02 0.01 0.34 -0.04 1.80 2.14 1v3aA1 ARG 137 HG2 0.02 -0.07 -0.09 -0.04 1.67 1.48 1v3aA1 ARG 137 HG3 0.01 -0.00 0.00 -0.04 1.67 1.64 1v3aA1 ARG 137 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 1v3aA1 ARG 137 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 1v3aA1 ARG 138 H 0.03 0.15 0.12 -0.55 8.46 8.20 1v3aA1 ARG 138 HA 0.03 -0.02 0.26 -0.75 4.34 3.86 1v3aA1 ARG 138 HB2 0.02 0.19 0.11 -0.04 1.90 2.18 1v3aA1 ARG 138 HB3 0.02 -0.16 0.15 -0.04 1.80 1.77 1v3aA1 ARG 138 HG2 0.02 0.00 -0.00 -0.04 1.67 1.65 1v3aA1 ARG 138 HG3 0.02 0.02 -0.30 -0.04 1.67 1.37 1v3aA1 ARG 138 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 1v3aA1 ARG 138 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 1v3aA1 GLY 139 H 0.02 0.13 0.06 -0.55 8.43 8.10 1v3aA1 GLY 139 HA2 0.02 0.15 0.20 -0.51 4.01 3.87 1v3aA1 GLY 139 HA3 0.03 0.10 0.40 -0.51 4.01 4.02 1v3aA1 ALA 140 H 0.03 0.11 -0.34 -0.55 8.40 7.66 1v3aA1 ALA 140 HA 0.03 0.09 0.62 -0.75 4.34 4.32 1v3aA1 ALA 140 HB3 0.05 0.04 -0.10 -0.04 1.41 1.36 1v3aA1 ILE 141 H 0.02 0.09 -0.03 -0.55 8.25 7.78 1v3aA1 ILE 141 HA 0.05 0.24 0.72 -0.75 4.18 4.43 1v3aA1 ILE 141 HB 0.04 -0.00 -0.30 -0.04 1.89 1.58 1v3aA1 ILE 141 HG12 0.03 -0.00 0.10 -0.04 1.49 1.58 1v3aA1 ILE 141 HG13 0.04 0.06 0.11 -0.04 1.21 1.39 1v3aA1 ILE 141 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.84 1v3aA1 ILE 141 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 1v3aA1 ASN 142 H 0.01 0.00 -0.00 -0.55 8.53 8.00 1v3aA1 ASN 142 HA 0.01 0.16 0.54 -0.75 4.76 4.72 1v3aA1 ASN 142 HB2 -0.00 0.01 0.06 -0.04 2.88 2.91 1v3aA1 ASN 142 HB3 -0.01 -0.12 -0.05 -0.04 2.79 2.56 1v3aA1 ASN 142 HD21 -0.01 -0.06 0.02 -0.04 7.03 6.94 1v3aA1 ASN 142 HD22 -0.00 0.10 0.03 -0.04 7.74 7.82 1v3aA1 SER 143 H -0.00 0.13 0.11 -0.55 8.46 8.15 1v3aA1 SER 143 HA 0.00 0.21 0.52 -0.75 4.49 4.47 1v3aA1 SER 143 HB2 0.00 0.10 0.13 -0.04 3.95 4.14 1v3aA1 SER 143 HB3 -0.01 -0.08 0.23 -0.04 3.93 4.03 1v3aA1 LYS 144 H -0.02 0.19 0.09 -0.55 8.42 8.13 1v3aA1 LYS 144 HA -0.02 0.09 0.17 -0.75 4.32 3.81 1v3aA1 LYS 144 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.87 1v3aA1 LYS 144 HB3 -0.03 0.06 -0.06 -0.04 1.79 1.72 1v3aA1 LYS 144 HG2 -0.02 0.05 0.00 -0.04 1.46 1.44 1v3aA1 LYS 144 HG3 -0.02 0.06 -0.02 -0.04 1.46 1.44 1v3aA1 LYS 144 HD2 -0.02 -0.08 -0.06 -0.04 1.69 1.49 1v3aA1 LYS 144 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 1v3aA1 LYS 144 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1v3aA1 LYS 144 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 1v3aA1 GLN 145 H -0.03 -0.04 -0.60 -0.55 8.47 7.25 1v3aA1 GLN 145 HA -0.10 0.12 0.37 -0.75 4.36 4.00 1v3aA1 GLN 145 HB2 -0.03 -0.03 -0.04 -0.04 2.15 2.00 1v3aA1 GLN 145 HB3 -0.03 -0.02 -0.17 -0.04 2.02 1.77 1v3aA1 GLN 145 HG2 -0.09 0.09 -0.08 -0.04 2.40 2.28 1v3aA1 GLN 145 HG3 -0.06 0.03 -0.01 -0.04 2.39 2.31 1v3aA1 GLN 145 HE21 -0.03 0.10 -0.20 -0.04 6.97 6.80 1v3aA1 GLN 145 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 1v3aA1 LEU 146 H -0.04 0.44 -0.21 -0.55 8.37 8.01 1v3aA1 LEU 146 HA -0.07 0.18 0.71 -0.75 4.35 4.42 1v3aA1 LEU 146 HB2 0.01 0.16 0.05 -0.04 1.64 1.83 1v3aA1 LEU 146 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.54 1v3aA1 LEU 146 HG 0.13 0.08 -0.09 -0.04 1.64 1.72 1v3aA1 LEU 146 HD13 0.06 0.01 -0.22 -0.04 0.93 0.73 1v3aA1 LEU 146 HD23 0.02 -0.05 -0.35 -0.04 0.89 0.47 1v3aA1 THR 147 H -0.10 0.50 0.08 -0.55 8.28 8.21 1v3aA1 THR 147 HA -0.25 0.06 0.41 -0.75 4.39 3.85 1v3aA1 THR 147 HB -0.05 0.02 0.07 -0.04 4.32 4.32 1v3aA1 THR 147 HG23 -0.00 0.03 0.00 -0.04 1.22 1.21 1v3aA1 TYR 148 H 0.02 0.12 -0.95 -0.55 8.29 6.93 1v3aA1 TYR 148 HA -0.11 0.03 0.25 -0.75 4.56 3.98 1v3aA1 TYR 148 HB2 -0.14 0.00 0.07 -0.04 3.06 2.95 1v3aA1 TYR 148 HB3 -0.16 0.23 -0.01 -0.04 2.98 2.99 1v3aA1 TYR 148 HD2 -0.24 0.01 -0.06 -0.04 7.15 6.83 1v3aA1 TYR 148 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.72 1v3aA1 LEU 149 H -1.14 0.25 -0.18 -0.55 8.37 6.75 1v3aA1 LEU 149 HA -0.58 0.28 0.43 -0.75 4.35 3.74 1v3aA1 LEU 149 HB2 -0.58 -0.03 0.15 -0.04 1.64 1.14 1v3aA1 LEU 149 HB3 -0.09 -0.03 0.04 -0.04 1.64 1.52 1v3aA1 LEU 149 HG -0.12 0.11 0.06 -0.04 1.64 1.65 1v3aA1 LEU 149 HD13 -0.13 0.01 0.08 -0.04 0.93 0.86 1v3aA1 LEU 149 HD23 0.09 -0.07 0.04 -0.04 0.89 0.90 1v3aA1 GLU 150 H -0.20 0.27 -0.37 -0.55 8.60 7.76 1v3aA1 GLU 150 HA -0.03 0.03 0.36 -0.75 4.29 3.90 1v3aA1 GLU 150 HB2 -0.04 -0.01 0.13 -0.04 2.09 2.13 1v3aA1 GLU 150 HB3 -0.03 0.02 0.01 -0.04 1.99 1.94 1v3aA1 GLU 150 HG2 0.03 -0.03 0.04 -0.04 2.34 2.33 1v3aA1 GLU 150 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 1v3aA1 LYS 151 H -0.09 0.23 -0.58 -0.55 8.42 7.43 1v3aA1 LYS 151 HA -0.02 0.10 0.67 -0.75 4.32 4.32 1v3aA1 LYS 151 HB2 0.00 0.06 0.08 -0.04 1.87 1.97 1v3aA1 LYS 151 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 1v3aA1 LYS 151 HG2 -0.00 -0.06 -0.03 -0.04 1.46 1.32 1v3aA1 LYS 151 HG3 -0.01 0.08 0.01 -0.04 1.46 1.49 1v3aA1 LYS 151 HD2 -0.03 -0.07 -0.44 -0.04 1.69 1.11 1v3aA1 LYS 151 HD3 -0.02 -0.06 -0.12 -0.04 1.68 1.44 1v3aA1 LYS 151 HE2 -0.02 -0.06 -0.09 -0.04 2.99 2.78 1v3aA1 LYS 151 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.84 1v3aA1 TYR 152 H -0.02 0.42 0.22 -0.55 8.29 8.36 1v3aA1 TYR 152 HA -0.05 0.05 0.69 -0.75 4.56 4.50 1v3aA1 TYR 152 HB2 0.01 0.01 0.02 -0.04 3.06 3.05 1v3aA1 TYR 152 HB3 -0.16 -0.08 -0.02 -0.04 2.98 2.67 1v3aA1 TYR 152 HD2 0.05 -0.03 -0.09 -0.04 7.15 7.04 1v3aA1 TYR 152 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 1v3aA1 ARG 153 H -0.37 0.13 0.18 -0.55 8.46 7.85 1v3aA1 ARG 153 HA -0.18 0.13 0.46 -0.75 4.34 4.00 1v3aA1 ARG 153 HB2 -0.16 0.03 0.12 -0.04 1.90 1.85 1v3aA1 ARG 153 HB3 -0.24 0.09 0.13 -0.04 1.80 1.73 1v3aA1 ARG 153 HG2 -0.12 -0.19 -0.04 -0.04 1.67 1.28 1v3aA1 ARG 153 HG3 -0.11 0.05 0.04 -0.04 1.67 1.62 1v3aA1 ARG 153 HD2 -0.08 0.02 0.00 -0.04 3.22 3.12 1v3aA1 ARG 153 HD3 -0.08 -0.02 -0.04 -0.04 3.22 3.04 1v3aA1 PRO 154 HA -0.11 0.06 0.35 -0.51 4.44 4.22 1v3aA1 PRO 154 HB2 -0.06 0.12 0.05 -0.04 2.28 2.35 1v3aA1 PRO 154 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.93 1v3aA1 PRO 154 HG2 -0.07 0.01 -0.02 -0.04 2.03 1.92 1v3aA1 PRO 154 HG3 -0.06 -0.00 0.07 -0.04 2.03 1.99 1v3aA1 PRO 154 HD2 -0.11 0.04 0.21 -0.04 3.68 3.78 1v3aA1 PRO 154 HD3 -0.12 0.23 0.27 -0.04 3.65 3.99 1v3aA1 LYS 155 H -0.15 0.04 -0.71 -0.55 8.42 7.04 1v3aA1 LYS 155 HA -0.05 0.16 0.78 -0.75 4.32 4.46 1v3aA1 LYS 155 HB2 -0.05 0.03 -0.05 -0.04 1.87 1.75 1v3aA1 LYS 155 HB3 -0.06 0.01 -0.03 -0.04 1.79 1.66 1v3aA1 LYS 155 HG2 -0.01 -0.06 0.10 -0.04 1.46 1.45 1v3aA1 LYS 155 HG3 -0.02 0.04 0.00 -0.04 1.46 1.44 1v3aA1 LYS 155 HD2 -0.02 0.06 -0.15 -0.04 1.69 1.54 1v3aA1 LYS 155 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1v3aA1 LYS 155 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1v3aA1 LYS 155 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1v3aA1 GLN 156 H -0.01 0.13 0.08 -0.55 8.47 8.12 1v3aA1 GLN 156 HA 0.01 0.06 0.28 -0.75 4.36 3.96 1v3aA1 GLN 156 HB2 -0.04 -0.05 -0.24 -0.04 2.15 1.78 1v3aA1 GLN 156 HB3 -0.05 0.10 0.24 -0.04 2.02 2.27 1v3aA1 GLN 156 HG2 0.00 0.02 0.18 -0.04 2.40 2.56 1v3aA1 GLN 156 HG3 0.01 -0.01 0.07 -0.04 2.39 2.42 1v3aA1 GLN 156 HE21 0.00 0.01 0.06 -0.04 6.97 7.00 1v3aA1 GLN 156 HE22 0.00 -0.03 0.03 -0.04 7.69 7.66 1v3aA1 ARG 157 H -0.01 0.04 -0.30 -0.55 8.46 7.64 1v3aA1 ARG 157 HA 0.03 0.19 0.75 -0.75 4.34 4.56 1v3aA1 ARG 157 HB2 -0.00 0.05 -0.02 -0.04 1.90 1.89 1v3aA1 ARG 157 HB3 0.05 0.00 -0.01 -0.04 1.80 1.81 1v3aA1 ARG 157 HG2 0.15 -0.05 -0.10 -0.04 1.67 1.63 1v3aA1 ARG 157 HG3 0.07 0.07 -0.14 -0.04 1.67 1.63 1v3aA1 ARG 157 HD2 -0.08 -0.06 -0.60 -0.04 3.22 2.44 1v3aA1 ARG 157 HD3 -0.13 0.06 -0.17 -0.04 3.22 2.94 1v3aA1 LEU 158 H -0.00 0.26 0.01 -0.55 8.37 8.09 1v3aA1 LEU 158 HA 0.05 0.12 0.35 -0.75 4.35 4.12 1v3aA1 LEU 158 HB2 -0.04 0.25 -0.05 -0.04 1.64 1.77 1v3aA1 LEU 158 HB3 0.04 0.02 0.08 -0.04 1.64 1.74 1v3aA1 LEU 158 HG -0.05 -0.09 -0.07 -0.04 1.64 1.38 1v3aA1 LEU 158 HD13 -0.48 -0.01 -0.11 -0.04 0.93 0.29 1v3aA1 LEU 158 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 1v3aA1 ARG 159 H 0.05 0.33 -0.56 -0.55 8.46 7.72 1v3aA1 ARG 159 HA 0.08 0.21 0.74 -0.75 4.34 4.61 1v3aA1 ARG 159 HB2 0.04 0.13 -0.11 -0.04 1.90 1.92 1v3aA1 ARG 159 HB3 0.07 -0.19 0.02 -0.04 1.80 1.65 1v3aA1 ARG 159 HG2 0.12 0.01 -0.16 -0.04 1.67 1.60 1v3aA1 ARG 159 HG3 0.06 0.05 -0.01 -0.04 1.67 1.74 1v3aA1 ARG 159 HD2 0.02 0.06 -0.00 -0.04 3.22 3.25 1v3aA1 ARG 159 HD3 0.04 -0.10 0.01 -0.04 3.22 3.12 1v3aA1 PHE 160 H 0.14 0.10 -0.06 -0.55 8.34 7.97 1v3aA1 PHE 160 HA 0.02 0.13 0.68 -0.75 4.62 4.69 1v3aA1 PHE 160 HB2 0.01 0.09 -0.17 -0.04 3.15 3.03 1v3aA1 PHE 160 HB3 0.01 -0.05 0.09 -0.04 3.06 3.07 1v3aA1 PHE 160 HD2 0.01 0.03 0.00 -0.04 7.28 7.28 1v3aA1 PHE 160 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 1v3aA1 PHE 160 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1v3aA1 LYS 161 H -0.20 0.11 0.05 -0.55 8.42 7.83 1v3aA1 LYS 161 HA -0.24 0.11 0.53 -0.75 4.32 3.96 1v3aA1 LYS 161 HB2 -0.03 0.05 -0.22 -0.04 1.87 1.63 1v3aA1 LYS 161 HB3 -0.04 0.01 -0.00 -0.04 1.79 1.71 1v3aA1 LYS 161 HG2 -0.01 0.01 0.01 -0.04 1.46 1.42 1v3aA1 LYS 161 HG3 -0.05 -0.05 -0.01 -0.04 1.46 1.31 1v3aA1 LYS 161 HD2 -0.04 0.03 0.18 -0.04 1.69 1.81 1v3aA1 LYS 161 HD3 -0.00 0.17 0.11 -0.04 1.68 1.91 1v3aA1 LYS 161 HE2 -0.02 -0.04 0.06 -0.04 2.99 2.95 1v3aA1 LYS 161 HE3 -0.00 -0.03 0.06 -0.04 2.99 2.98 1v3aA1 ASP 162 H -0.11 0.08 0.06 -0.55 8.40 7.88 1v3aA1 ASP 162 HA -0.08 0.22 0.58 -0.75 4.63 4.60 1v3aA1 ASP 162 HB2 -0.01 -0.01 -0.13 -0.04 2.71 2.52 1v3aA1 ASP 162 HB3 0.01 0.05 0.03 -0.04 2.70 2.74