============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 36 1.000 -6.361 -5.891 -0.081 -99.200 -91.000 HIS 42 0.900 -12.710 6.427 -6.329 -99.200 -91.000 PHE 50 1.000 -1.326 8.931 -2.302 -99.200 -91.000 PHE 62 1.000 8.505 -10.809 0.097 -99.200 -91.000 PHE 64 1.000 4.589 -7.896 1.770 -99.200 -91.000 TYR 72 0.840 -2.193 -0.120 14.471 -99.200 -91.000 TYR 80 0.840 5.861 -8.264 -3.646 -99.200 -91.000 PHE 89 1.000 13.761 2.783 -7.291 -99.200 -91.000 TYR 110 0.840 0.125 -10.759 -0.048 -99.200 -91.000 PHE 111 1.000 -4.072 -3.458 -4.349 -99.200 -91.000 PHE 121 1.000 11.808 14.389 5.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a63A8 MET 1 HA -0.26 -0.02 0.29 -0.75 4.52 3.78 1a63A8 MET 1 HB2 -0.27 -0.18 0.16 -0.04 2.15 1.82 1a63A8 MET 1 HB3 -0.25 0.01 0.15 -0.04 2.03 1.90 1a63A8 MET 1 HG2 -0.15 0.06 0.09 -0.04 2.63 2.59 1a63A8 MET 1 HG3 -0.16 0.02 -0.01 -0.04 2.56 2.37 1a63A8 MET 1 HE3 -0.25 0.02 -0.08 -0.04 2.10 1.75 1a63A8 ASN 2 H -0.54 0.18 0.08 -0.55 8.53 7.70 1a63A8 ASN 2 HA -1.17 0.34 0.63 -0.75 4.76 3.81 1a63A8 ASN 2 HB2 -1.07 0.08 0.11 -0.04 2.88 1.95 1a63A8 ASN 2 HB3 -0.36 0.00 0.24 -0.04 2.79 2.63 1a63A8 ASN 2 HD21 -0.03 0.09 -0.00 -0.04 7.03 7.04 1a63A8 ASN 2 HD22 -0.01 0.04 -0.06 -0.04 7.74 7.66 1a63A8 LEU 3 H -0.29 0.75 0.43 -0.55 8.37 8.71 1a63A8 LEU 3 HA -0.17 0.07 0.30 -0.75 4.35 3.79 1a63A8 LEU 3 HB2 -0.11 0.01 0.26 -0.04 1.64 1.76 1a63A8 LEU 3 HB3 -0.08 -0.01 -0.03 -0.04 1.64 1.47 1a63A8 LEU 3 HG -0.05 -0.01 -0.04 -0.04 1.64 1.50 1a63A8 LEU 3 HD13 -0.14 -0.00 -0.00 -0.04 0.93 0.75 1a63A8 LEU 3 HD23 -0.11 0.05 -0.06 -0.04 0.89 0.72 1a63A8 THR 4 H -0.12 0.09 -0.35 -0.55 8.28 7.34 1a63A8 THR 4 HA -0.07 0.04 0.35 -0.75 4.39 3.95 1a63A8 THR 4 HB -0.05 0.03 -0.04 -0.04 4.32 4.21 1a63A8 THR 4 HG23 -0.05 0.01 -0.01 -0.04 1.22 1.12 1a63A8 GLU 5 H -0.15 0.33 -0.24 -0.55 8.60 8.01 1a63A8 GLU 5 HA -0.06 0.02 0.43 -0.75 4.29 3.93 1a63A8 GLU 5 HB2 -0.07 -0.02 0.06 -0.04 2.09 2.02 1a63A8 GLU 5 HB3 -0.14 -0.07 0.18 -0.04 1.99 1.91 1a63A8 GLU 5 HG2 -0.18 0.08 -0.00 -0.04 2.34 2.20 1a63A8 GLU 5 HG3 -0.10 -0.00 -0.39 -0.04 2.34 1.81 1a63A8 LEU 6 H -0.14 0.45 -0.13 -0.55 8.37 8.01 1a63A8 LEU 6 HA -0.08 0.01 0.28 -0.75 4.35 3.81 1a63A8 LEU 6 HB2 -0.13 0.11 0.16 -0.04 1.64 1.74 1a63A8 LEU 6 HB3 -0.11 -0.04 -0.02 -0.04 1.64 1.43 1a63A8 LEU 6 HG -0.18 0.01 -0.23 -0.04 1.64 1.19 1a63A8 LEU 6 HD13 -0.22 0.00 -0.23 -0.04 0.93 0.44 1a63A8 LEU 6 HD23 -0.11 0.00 -0.07 -0.04 0.89 0.67 1a63A8 LYS 7 H -0.07 0.58 -0.24 -0.55 8.42 8.13 1a63A8 LYS 7 HA -0.01 -0.02 0.37 -0.75 4.32 3.90 1a63A8 LYS 7 HB2 -0.05 0.12 0.12 -0.04 1.87 2.02 1a63A8 LYS 7 HB3 -0.02 -0.04 -0.07 -0.04 1.79 1.62 1a63A8 LYS 7 HG2 0.00 -0.05 -0.01 -0.04 1.46 1.36 1a63A8 LYS 7 HG3 0.03 -0.03 -0.00 -0.04 1.46 1.41 1a63A8 LYS 7 HD2 -0.05 0.20 -0.01 -0.04 1.69 1.78 1a63A8 LYS 7 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.52 1a63A8 LYS 7 HE2 -0.01 -0.07 -0.12 -0.04 2.99 2.75 1a63A8 LYS 7 HE3 -0.04 -0.03 -0.38 -0.04 2.99 2.50 1a63A8 ASN 8 H -0.04 0.42 -0.22 -0.55 8.53 8.15 1a63A8 ASN 8 HA -0.01 -0.07 0.37 -0.75 4.76 4.29 1a63A8 ASN 8 HB2 -0.04 0.09 0.26 -0.04 2.88 3.15 1a63A8 ASN 8 HB3 -0.02 -0.08 -0.01 -0.04 2.79 2.64 1a63A8 ASN 8 HD21 -0.05 0.47 0.14 -0.04 7.03 7.56 1a63A8 ASN 8 HD22 -0.04 -0.13 -0.01 -0.04 7.74 7.52 1a63A8 THR 9 H -0.03 0.51 -0.43 -0.55 8.28 7.78 1a63A8 THR 9 HA -0.01 -0.01 0.46 -0.75 4.39 4.07 1a63A8 THR 9 HB -0.02 0.06 0.05 -0.04 4.32 4.37 1a63A8 THR 9 HG23 -0.01 -0.05 -0.17 -0.04 1.22 0.95 1a63A8 PRO 10 HA 0.01 0.16 0.38 -0.51 4.44 4.48 1a63A8 PRO 10 HB2 0.01 -0.14 0.08 -0.04 2.28 2.19 1a63A8 PRO 10 HB3 0.01 0.12 0.16 -0.04 2.02 2.27 1a63A8 PRO 10 HG2 0.00 -0.23 0.13 -0.04 2.03 1.89 1a63A8 PRO 10 HG3 0.00 0.10 0.12 -0.04 2.03 2.21 1a63A8 PRO 10 HD2 -0.00 0.05 0.26 -0.04 3.68 3.95 1a63A8 PRO 10 HD3 0.00 0.28 0.27 -0.04 3.65 4.17 1a63A8 VAL 11 H 0.01 0.18 0.21 -0.55 8.24 8.09 1a63A8 VAL 11 HA 0.01 0.09 0.41 -0.75 4.13 3.89 1a63A8 VAL 11 HB 0.01 0.03 0.24 -0.04 2.12 2.36 1a63A8 VAL 11 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 1a63A8 VAL 11 HG23 0.02 -0.01 0.10 -0.04 0.95 1.01 1a63A8 SER 12 H 0.01 0.10 -0.22 -0.55 8.46 7.80 1a63A8 SER 12 HA 0.01 0.04 0.37 -0.75 4.49 4.15 1a63A8 SER 12 HB2 0.01 0.04 0.00 -0.04 3.95 3.96 1a63A8 SER 12 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 1a63A8 GLU 13 H 0.01 0.19 -0.28 -0.55 8.60 7.97 1a63A8 GLU 13 HA 0.01 0.02 0.43 -0.75 4.29 3.99 1a63A8 GLU 13 HB2 0.00 0.15 0.08 -0.04 2.09 2.28 1a63A8 GLU 13 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 1a63A8 GLU 13 HG2 0.00 -0.11 0.02 -0.04 2.34 2.21 1a63A8 GLU 13 HG3 0.00 0.05 0.07 -0.04 2.34 2.43 1a63A8 LEU 14 H 0.01 0.51 -0.36 -0.55 8.37 7.98 1a63A8 LEU 14 HA 0.00 0.05 0.37 -0.75 4.35 4.02 1a63A8 LEU 14 HB2 0.01 0.10 0.16 -0.04 1.64 1.87 1a63A8 LEU 14 HB3 0.02 -0.10 -0.06 -0.04 1.64 1.46 1a63A8 LEU 14 HG -0.01 -0.05 -0.05 -0.04 1.64 1.49 1a63A8 LEU 14 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.77 1a63A8 LEU 14 HD23 -0.00 0.06 -0.10 -0.04 0.89 0.81 1a63A8 ILE 15 H 0.01 0.56 -0.07 -0.55 8.25 8.21 1a63A8 ILE 15 HA 0.02 0.04 0.41 -0.75 4.18 3.89 1a63A8 ILE 15 HB 0.01 0.08 0.09 -0.04 1.89 2.03 1a63A8 ILE 15 HG12 0.02 -0.21 -0.51 -0.04 1.49 0.75 1a63A8 ILE 15 HG13 0.02 -0.00 -0.14 -0.04 1.21 1.05 1a63A8 ILE 15 HG23 0.01 -0.04 -0.10 -0.04 0.93 0.77 1a63A8 ILE 15 HD13 0.02 0.02 -0.18 -0.04 0.88 0.69 1a63A8 THR 16 H 0.01 0.58 -0.18 -0.55 8.28 8.14 1a63A8 THR 16 HA 0.01 -0.02 0.43 -0.75 4.39 4.05 1a63A8 THR 16 HB 0.01 0.10 0.14 -0.04 4.32 4.53 1a63A8 THR 16 HG23 0.01 -0.02 0.00 -0.04 1.22 1.18 1a63A8 LEU 17 H 0.02 0.52 -0.27 -0.55 8.37 8.09 1a63A8 LEU 17 HA 0.03 0.01 0.39 -0.75 4.35 4.02 1a63A8 LEU 17 HB2 0.02 0.11 0.21 -0.04 1.64 1.94 1a63A8 LEU 17 HB3 0.05 -0.03 0.01 -0.04 1.64 1.63 1a63A8 LEU 17 HG 0.02 -0.08 0.01 -0.04 1.64 1.55 1a63A8 LEU 17 HD13 -0.00 -0.05 -0.14 -0.04 0.93 0.70 1a63A8 LEU 17 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1a63A8 GLY 18 H 0.02 0.50 -0.21 -0.55 8.43 8.20 1a63A8 GLY 18 HA2 0.02 0.01 0.47 -0.51 4.01 4.00 1a63A8 GLY 18 HA3 0.02 0.03 0.34 -0.51 4.01 3.89 1a63A8 GLU 19 H 0.01 0.58 -0.05 -0.55 8.60 8.59 1a63A8 GLU 19 HA 0.00 -0.06 -0.16 -0.75 4.29 3.32 1a63A8 GLU 19 HB2 0.00 -0.13 0.03 -0.04 2.09 1.95 1a63A8 GLU 19 HB3 0.01 0.07 0.17 -0.04 1.99 2.20 1a63A8 GLU 19 HG2 0.01 -0.11 0.15 -0.04 2.34 2.34 1a63A8 GLU 19 HG3 0.00 0.16 -0.01 -0.04 2.34 2.46 1a63A8 ASN 20 H 0.00 0.52 -0.35 -0.55 8.53 8.16 1a63A8 ASN 20 HA -0.01 -0.02 0.36 -0.75 4.76 4.33 1a63A8 ASN 20 HB2 0.01 0.16 0.08 -0.04 2.88 3.09 1a63A8 ASN 20 HB3 0.00 -0.07 0.07 -0.04 2.79 2.75 1a63A8 ASN 20 HD21 0.00 -0.03 0.00 -0.04 7.03 6.97 1a63A8 ASN 20 HD22 0.01 -0.08 -0.02 -0.04 7.74 7.61 1a63A8 MET 21 H -0.03 0.32 -0.59 -0.55 8.47 7.62 1a63A8 MET 21 HA -0.13 0.12 0.69 -0.75 4.52 4.46 1a63A8 MET 21 HB2 -0.06 -0.04 0.12 -0.04 2.15 2.14 1a63A8 MET 21 HB3 -0.18 -0.07 0.09 -0.04 2.03 1.83 1a63A8 MET 21 HG2 -0.06 0.21 0.03 -0.04 2.63 2.76 1a63A8 MET 21 HG3 -0.06 -0.07 0.03 -0.04 2.56 2.42 1a63A8 MET 21 HE3 -0.90 -0.01 -0.04 -0.04 2.10 1.12 1a63A8 GLY 22 H -0.02 0.50 -0.40 -0.55 8.43 7.96 1a63A8 GLY 22 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 1a63A8 GLY 22 HA3 -0.02 0.17 0.81 -0.51 4.01 4.47 1a63A8 LEU 23 H -0.01 0.38 -0.37 -0.55 8.37 7.83 1a63A8 LEU 23 HA 0.01 0.07 0.45 -0.75 4.35 4.13 1a63A8 LEU 23 HB2 0.02 -0.18 0.05 -0.04 1.64 1.49 1a63A8 LEU 23 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.56 1a63A8 LEU 23 HG 0.01 0.04 -0.17 -0.04 1.64 1.48 1a63A8 LEU 23 HD13 0.00 0.04 -0.03 -0.04 0.93 0.91 1a63A8 LEU 23 HD23 0.04 0.01 -0.16 -0.04 0.89 0.74 1a63A8 GLU 24 H 0.01 0.36 0.18 -0.55 8.60 8.60 1a63A8 GLU 24 HA 0.01 0.11 0.77 -0.75 4.29 4.42 1a63A8 GLU 24 HB2 0.00 0.07 0.04 -0.04 2.09 2.16 1a63A8 GLU 24 HB3 0.00 -0.09 0.08 -0.04 1.99 1.94 1a63A8 GLU 24 HG2 0.00 -0.05 -0.11 -0.04 2.34 2.15 1a63A8 GLU 24 HG3 0.00 0.14 -0.33 -0.04 2.34 2.11 1a63A8 ASN 25 H 0.01 0.16 0.14 -0.55 8.53 8.29 1a63A8 ASN 25 HA 0.01 -0.00 0.35 -0.75 4.76 4.36 1a63A8 ASN 25 HB2 0.01 -0.02 -0.60 -0.04 2.88 2.22 1a63A8 ASN 25 HB3 0.01 0.11 0.22 -0.04 2.79 3.09 1a63A8 ASN 25 HD21 0.01 -0.02 0.02 -0.04 7.03 6.99 1a63A8 ASN 25 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1a63A8 LEU 26 H 0.01 0.13 -0.35 -0.55 8.37 7.62 1a63A8 LEU 26 HA 0.02 0.16 0.35 -0.75 4.35 4.12 1a63A8 LEU 26 HB2 0.02 0.01 -0.00 -0.04 1.64 1.62 1a63A8 LEU 26 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.57 1a63A8 LEU 26 HG 0.03 0.06 -0.22 -0.04 1.64 1.46 1a63A8 LEU 26 HD13 0.02 -0.03 -0.32 -0.04 0.93 0.56 1a63A8 LEU 26 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1a63A8 ALA 27 H 0.01 0.02 -0.48 -0.55 8.40 7.41 1a63A8 ALA 27 HA 0.01 0.03 0.30 -0.75 4.34 3.93 1a63A8 ALA 27 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 1a63A8 ARG 28 H 0.01 0.15 -0.61 -0.55 8.46 7.46 1a63A8 ARG 28 HA 0.01 0.06 0.44 -0.75 4.34 4.09 1a63A8 ARG 28 HB2 0.01 0.09 0.01 -0.04 1.90 1.97 1a63A8 ARG 28 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 1a63A8 ARG 28 HG2 0.01 -0.08 -0.06 -0.04 1.67 1.50 1a63A8 ARG 28 HG3 0.01 0.02 0.00 -0.04 1.67 1.65 1a63A8 ARG 28 HD2 0.01 0.04 0.03 -0.04 3.22 3.25 1a63A8 ARG 28 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.06 1a63A8 MET 29 H 0.02 1.04 -0.30 -0.55 8.47 8.68 1a63A8 MET 29 HA 0.02 0.08 0.72 -0.75 4.52 4.58 1a63A8 MET 29 HB2 0.03 0.15 0.11 -0.04 2.15 2.40 1a63A8 MET 29 HB3 0.04 -0.10 -0.08 -0.04 2.03 1.86 1a63A8 MET 29 HG2 0.02 0.05 -0.18 -0.04 2.63 2.48 1a63A8 MET 29 HG3 0.02 -0.03 -0.06 -0.04 2.56 2.46 1a63A8 MET 29 HE3 0.06 -0.02 -0.19 -0.04 2.10 1.91 1a63A8 ARG 30 H 0.04 0.11 0.15 -0.55 8.46 8.20 1a63A8 ARG 30 HA 0.02 0.18 0.66 -0.75 4.34 4.45 1a63A8 ARG 30 HB2 0.02 0.13 0.10 -0.04 1.90 2.12 1a63A8 ARG 30 HB3 0.04 -0.11 0.17 -0.04 1.80 1.86 1a63A8 ARG 30 HG2 0.03 0.04 0.04 -0.04 1.67 1.73 1a63A8 ARG 30 HG3 0.03 -0.13 0.02 -0.04 1.67 1.55 1a63A8 ARG 30 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 1a63A8 ARG 30 HD3 0.01 0.07 0.07 -0.04 3.22 3.33 1a63A8 LYS 31 H 0.03 0.20 0.18 -0.55 8.42 8.27 1a63A8 LYS 31 HA 0.03 0.09 0.33 -0.75 4.32 4.01 1a63A8 LYS 31 HB2 0.02 -0.05 0.21 -0.04 1.87 2.01 1a63A8 LYS 31 HB3 0.03 -0.07 0.12 -0.04 1.79 1.83 1a63A8 LYS 31 HG2 0.01 -0.01 -0.28 -0.04 1.46 1.15 1a63A8 LYS 31 HG3 0.01 0.16 -0.01 -0.04 1.46 1.58 1a63A8 LYS 31 HD2 0.03 -0.11 -0.05 -0.04 1.69 1.52 1a63A8 LYS 31 HD3 0.02 0.03 -0.12 -0.04 1.68 1.57 1a63A8 LYS 31 HE2 0.02 0.34 0.04 -0.04 2.99 3.35 1a63A8 LYS 31 HE3 0.02 -0.16 0.06 -0.04 2.99 2.87 1a63A8 GLN 32 H 0.06 0.02 -0.39 -0.55 8.47 7.61 1a63A8 GLN 32 HA 0.08 0.10 0.40 -0.75 4.36 4.18 1a63A8 GLN 32 HB2 0.22 0.06 0.02 -0.04 2.15 2.41 1a63A8 GLN 32 HB3 0.09 0.01 0.08 -0.04 2.02 2.15 1a63A8 GLN 32 HG2 0.07 0.05 0.03 -0.04 2.40 2.51 1a63A8 GLN 32 HG3 0.08 -0.11 0.02 -0.04 2.39 2.34 1a63A8 GLN 32 HE21 0.04 0.01 0.05 -0.04 6.97 7.02 1a63A8 GLN 32 HE22 0.03 0.07 0.03 -0.04 7.69 7.78 1a63A8 ASP 33 H 0.14 0.12 0.02 -0.55 8.40 8.13 1a63A8 ASP 33 HA 0.36 0.08 0.44 -0.75 4.63 4.76 1a63A8 ASP 33 HB2 0.08 0.05 0.06 -0.04 2.71 2.85 1a63A8 ASP 33 HB3 0.08 0.01 0.14 -0.04 2.70 2.88 1a63A8 ILE 34 H 0.10 0.52 -0.35 -0.55 8.25 7.97 1a63A8 ILE 34 HA 0.08 0.01 0.29 -0.75 4.18 3.80 1a63A8 ILE 34 HB 0.05 0.06 -0.12 -0.04 1.89 1.84 1a63A8 ILE 34 HG12 0.04 -0.03 -0.15 -0.04 1.49 1.30 1a63A8 ILE 34 HG13 0.05 -0.09 -0.20 -0.04 1.21 0.94 1a63A8 ILE 34 HG23 0.03 -0.01 -0.32 -0.04 0.93 0.59 1a63A8 ILE 34 HD13 0.03 -0.00 -0.65 -0.04 0.88 0.22 1a63A8 ILE 35 H 0.06 0.54 -0.28 -0.55 8.25 8.02 1a63A8 ILE 35 HA -0.02 -0.00 0.35 -0.75 4.18 3.75 1a63A8 ILE 35 HB -0.25 0.06 0.08 -0.04 1.89 1.74 1a63A8 ILE 35 HG12 -0.01 -0.03 0.11 -0.04 1.49 1.51 1a63A8 ILE 35 HG13 -0.01 -0.01 0.26 -0.04 1.21 1.41 1a63A8 ILE 35 HG23 -0.17 -0.02 -0.05 -0.04 0.93 0.65 1a63A8 ILE 35 HD13 -0.07 -0.04 -0.15 -0.04 0.88 0.59 1a63A8 PHE 36 H 0.18 0.41 -0.14 -0.55 8.34 8.24 1a63A8 PHE 36 HA 0.30 0.01 0.36 -0.75 4.62 4.54 1a63A8 PHE 36 HB2 0.09 0.12 0.24 -0.04 3.15 3.55 1a63A8 PHE 36 HB3 0.11 -0.02 0.04 -0.04 3.06 3.14 1a63A8 PHE 36 HD2 0.13 0.04 -0.04 -0.04 7.28 7.37 1a63A8 PHE 36 HE2 0.01 -0.07 0.01 -0.04 7.38 7.29 1a63A8 PHE 36 HZ 0.13 0.12 0.09 -0.04 7.32 7.62 1a63A8 ALA 37 H 0.20 0.46 -0.29 -0.55 8.40 8.22 1a63A8 ALA 37 HA 0.13 0.02 0.49 -0.75 4.34 4.23 1a63A8 ALA 37 HB3 0.08 0.01 0.09 -0.04 1.41 1.56 1a63A8 ILE 38 H 0.07 0.67 0.08 -0.55 8.25 8.52 1a63A8 ILE 38 HA 0.05 -0.02 0.40 -0.75 4.18 3.87 1a63A8 ILE 38 HB 0.02 0.06 0.02 -0.04 1.89 1.95 1a63A8 ILE 38 HG12 0.04 -0.07 -0.03 -0.04 1.49 1.38 1a63A8 ILE 38 HG13 0.05 0.08 0.15 -0.04 1.21 1.45 1a63A8 ILE 38 HG23 0.10 -0.01 -0.08 -0.04 0.93 0.90 1a63A8 ILE 38 HD13 0.02 0.03 -0.17 -0.04 0.88 0.72 1a63A8 LEU 39 H 0.05 0.56 -0.47 -0.55 8.37 7.97 1a63A8 LEU 39 HA -0.02 0.04 0.46 -0.75 4.35 4.07 1a63A8 LEU 39 HB2 0.03 0.13 0.13 -0.04 1.64 1.90 1a63A8 LEU 39 HB3 -0.22 -0.05 -0.02 -0.04 1.64 1.31 1a63A8 LEU 39 HG -0.14 0.01 -0.05 -0.04 1.64 1.42 1a63A8 LEU 39 HD13 -0.49 -0.03 -0.14 -0.04 0.93 0.23 1a63A8 LEU 39 HD23 -0.24 0.01 -0.03 -0.04 0.89 0.58 1a63A8 LYS 40 H 0.15 0.48 -0.04 -0.55 8.42 8.46 1a63A8 LYS 40 HA 0.14 0.00 0.42 -0.75 4.32 4.13 1a63A8 LYS 40 HB2 0.16 0.20 0.32 -0.04 1.87 2.50 1a63A8 LYS 40 HB3 0.10 -0.03 0.00 -0.04 1.79 1.81 1a63A8 LYS 40 HG2 0.20 -0.02 0.07 -0.04 1.46 1.67 1a63A8 LYS 40 HG3 0.17 -0.01 0.04 -0.04 1.46 1.63 1a63A8 LYS 40 HD2 0.07 0.00 -0.01 -0.04 1.69 1.72 1a63A8 LYS 40 HD3 0.09 -0.01 0.04 -0.04 1.68 1.75 1a63A8 LYS 40 HE2 0.07 0.00 0.00 -0.04 2.99 3.02 1a63A8 LYS 40 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1a63A8 GLN 41 H 0.07 0.58 -0.17 -0.55 8.47 8.40 1a63A8 GLN 41 HA 0.02 0.06 0.55 -0.75 4.36 4.24 1a63A8 GLN 41 HB2 0.03 0.06 0.16 -0.04 2.15 2.35 1a63A8 GLN 41 HB3 -0.04 0.06 0.04 -0.04 2.02 2.05 1a63A8 GLN 41 HG2 0.03 -0.06 -0.04 -0.04 2.40 2.29 1a63A8 GLN 41 HG3 0.01 -0.07 -0.07 -0.04 2.39 2.22 1a63A8 GLN 41 HE21 -0.02 -0.11 0.09 -0.04 6.97 6.89 1a63A8 GLN 41 HE22 -0.03 0.62 0.20 -0.04 7.69 8.44 1a63A8 HIS 42 H 0.10 0.60 0.06 -0.55 8.41 8.62 1a63A8 HIS 42 HA 0.00 0.02 0.44 -0.75 4.63 4.34 1a63A8 HIS 42 HB2 -0.02 0.32 0.23 -0.04 3.26 3.75 1a63A8 HIS 42 HB3 -0.02 0.00 -0.02 -0.04 3.20 3.12 1a63A8 HIS 42 HD2 -0.01 0.01 0.00 -0.04 6.97 6.92 1a63A8 HIS 42 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 1a63A8 ALA 43 H 0.09 0.50 -0.31 -0.55 8.40 8.14 1a63A8 ALA 43 HA 0.05 0.06 0.35 -0.75 4.34 4.05 1a63A8 ALA 43 HB3 0.06 0.01 0.11 -0.04 1.41 1.54 1a63A8 LYS 44 H 0.05 0.34 -0.40 -0.55 8.42 7.86 1a63A8 LYS 44 HA 0.03 -0.05 0.38 -0.75 4.32 3.93 1a63A8 LYS 44 HB2 0.03 0.21 0.32 -0.04 1.87 2.39 1a63A8 LYS 44 HB3 0.01 -0.02 0.05 -0.04 1.79 1.80 1a63A8 LYS 44 HG2 0.02 -0.06 0.07 -0.04 1.46 1.44 1a63A8 LYS 44 HG3 0.02 -0.06 0.11 -0.04 1.46 1.49 1a63A8 LYS 44 HD2 0.04 0.01 0.11 -0.04 1.69 1.81 1a63A8 LYS 44 HD3 0.03 0.04 0.09 -0.04 1.68 1.81 1a63A8 LYS 44 HE2 0.02 -0.04 0.04 -0.04 2.99 2.97 1a63A8 LYS 44 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 1a63A8 SER 45 H 0.04 0.35 -0.31 -0.55 8.46 8.00 1a63A8 SER 45 HA 0.02 -0.04 0.40 -0.75 4.49 4.12 1a63A8 SER 45 HB2 0.15 0.20 0.20 -0.04 3.95 4.45 1a63A8 SER 45 HB3 0.06 -0.11 0.14 -0.04 3.93 3.98 1a63A8 GLY 46 H 0.06 0.63 -0.78 -0.55 8.43 7.79 1a63A8 GLY 46 HA2 0.04 0.03 0.34 -0.51 4.01 3.91 1a63A8 GLY 46 HA3 0.04 -0.02 0.56 -0.51 4.01 4.07 1a63A8 GLU 47 H 0.09 0.30 -0.15 -0.55 8.60 8.29 1a63A8 GLU 47 HA 0.02 0.04 0.48 -0.75 4.29 4.08 1a63A8 GLU 47 HB2 0.11 0.06 -0.01 -0.04 2.09 2.21 1a63A8 GLU 47 HB3 -0.10 0.06 -0.09 -0.04 1.99 1.82 1a63A8 GLU 47 HG2 0.05 0.04 -0.03 -0.04 2.34 2.35 1a63A8 GLU 47 HG3 -0.17 -0.03 0.01 -0.04 2.34 2.11 1a63A8 ASP 48 H 0.01 0.04 0.14 -0.55 8.40 8.04 1a63A8 ASP 48 HA 0.03 0.17 0.63 -0.75 4.63 4.71 1a63A8 ASP 48 HB2 0.04 -0.04 0.13 -0.04 2.71 2.80 1a63A8 ASP 48 HB3 0.11 -0.04 -0.06 -0.04 2.70 2.67 1a63A8 ILE 49 H 0.06 0.21 0.19 -0.55 8.25 8.17 1a63A8 ILE 49 HA -0.14 -0.02 0.77 -0.75 4.18 4.04 1a63A8 ILE 49 HB -0.22 0.08 0.07 -0.04 1.89 1.78 1a63A8 ILE 49 HG12 -0.02 -0.06 0.21 -0.04 1.49 1.58 1a63A8 ILE 49 HG13 -0.08 -0.09 0.14 -0.04 1.21 1.13 1a63A8 ILE 49 HG23 -0.10 0.08 -0.43 -0.04 0.93 0.44 1a63A8 ILE 49 HD13 -0.14 0.00 -0.00 -0.04 0.88 0.69 1a63A8 PHE 50 H -0.80 0.09 -0.42 -0.55 8.34 6.65 1a63A8 PHE 50 HA -0.06 0.09 1.08 -0.75 4.62 4.98 1a63A8 PHE 50 HB2 -0.05 0.25 0.12 -0.04 3.15 3.43 1a63A8 PHE 50 HB3 -0.05 -0.04 -0.22 -0.04 3.06 2.72 1a63A8 PHE 50 HD2 -0.06 0.01 -0.32 -0.04 7.28 6.88 1a63A8 PHE 50 HE2 -0.06 0.03 -0.10 -0.04 7.38 7.21 1a63A8 PHE 50 HZ -0.05 0.02 -0.04 -0.04 7.32 7.20 1a63A8 GLY 51 H 0.12 0.53 0.30 -0.55 8.43 8.83 1a63A8 GLY 51 HA2 -0.06 0.01 1.03 -0.51 4.01 4.48 1a63A8 GLY 51 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1a63A8 ASP 52 H -0.01 0.24 0.20 -0.55 8.40 8.28 1a63A8 ASP 52 HA 0.01 0.17 0.64 -0.75 4.63 4.69 1a63A8 ASP 52 HB2 -0.01 0.07 0.13 -0.04 2.71 2.86 1a63A8 ASP 52 HB3 0.07 0.09 -0.19 -0.04 2.70 2.63 1a63A8 GLY 53 H -0.03 0.60 0.35 -0.55 8.43 8.81 1a63A8 GLY 53 HA2 -0.04 -0.08 0.34 -0.51 4.01 3.72 1a63A8 GLY 53 HA3 -0.03 0.46 0.99 -0.51 4.01 4.93 1a63A8 VAL 54 H -0.02 0.69 0.29 -0.55 8.24 8.64 1a63A8 VAL 54 HA -0.02 0.38 1.10 -0.75 4.13 4.84 1a63A8 VAL 54 HB -0.02 0.13 0.18 -0.04 2.12 2.37 1a63A8 VAL 54 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.68 1a63A8 VAL 54 HG23 -0.03 -0.02 -0.39 -0.04 0.95 0.47 1a63A8 LEU 55 H -0.01 0.45 0.14 -0.55 8.37 8.41 1a63A8 LEU 55 HA -0.00 0.08 0.39 -0.75 4.35 4.06 1a63A8 LEU 55 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 1a63A8 LEU 55 HB3 -0.02 -0.05 -0.20 -0.04 1.64 1.32 1a63A8 LEU 55 HG 0.00 -0.04 -0.17 -0.04 1.64 1.39 1a63A8 LEU 55 HD13 0.01 -0.00 -0.20 -0.04 0.93 0.70 1a63A8 LEU 55 HD23 -0.03 -0.03 -0.44 -0.04 0.89 0.35 1a63A8 GLU 56 H -0.03 0.38 0.18 -0.55 8.60 8.58 1a63A8 GLU 56 HA -0.02 0.02 0.84 -0.75 4.29 4.37 1a63A8 GLU 56 HB2 0.01 0.22 0.14 -0.04 2.09 2.42 1a63A8 GLU 56 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 1a63A8 GLU 56 HG2 -0.01 0.13 0.00 -0.04 2.34 2.43 1a63A8 GLU 56 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 1a63A8 ILE 57 H -0.04 0.06 0.13 -0.55 8.25 7.84 1a63A8 ILE 57 HA -0.15 0.15 0.59 -0.75 4.18 4.01 1a63A8 ILE 57 HB -0.04 -0.01 -0.03 -0.04 1.89 1.77 1a63A8 ILE 57 HG12 -0.04 -0.14 -0.06 -0.04 1.49 1.21 1a63A8 ILE 57 HG13 -0.02 -0.04 0.01 -0.04 1.21 1.11 1a63A8 ILE 57 HG23 -0.05 0.04 -0.10 -0.04 0.93 0.78 1a63A8 ILE 57 HD13 -0.04 0.04 -0.31 -0.04 0.88 0.53 1a63A8 LEU 58 H -0.16 0.46 0.28 -0.55 8.37 8.42 1a63A8 LEU 58 HA -0.03 0.17 0.92 -0.75 4.35 4.66 1a63A8 LEU 58 HB2 -0.54 0.25 0.04 -0.04 1.64 1.35 1a63A8 LEU 58 HB3 0.12 -0.17 0.01 -0.04 1.64 1.56 1a63A8 LEU 58 HG 0.01 -0.02 0.04 -0.04 1.64 1.63 1a63A8 LEU 58 HD13 -0.13 0.04 -0.39 -0.04 0.93 0.41 1a63A8 LEU 58 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1a63A8 GLN 59 H 0.04 0.21 0.14 -0.55 8.47 8.32 1a63A8 GLN 59 HA 0.04 0.08 0.36 -0.75 4.36 4.08 1a63A8 GLN 59 HB2 0.04 0.04 0.14 -0.04 2.15 2.32 1a63A8 GLN 59 HB3 0.07 -0.05 0.13 -0.04 2.02 2.13 1a63A8 GLN 59 HG2 0.05 0.00 -0.13 -0.04 2.40 2.28 1a63A8 GLN 59 HG3 0.05 0.04 -0.08 -0.04 2.39 2.35 1a63A8 GLN 59 HE21 0.03 0.01 -0.02 -0.04 6.97 6.94 1a63A8 GLN 59 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 1a63A8 ASP 60 H 0.17 -0.00 -0.46 -0.55 8.40 7.55 1a63A8 ASP 60 HA 0.10 0.07 0.35 -0.75 4.63 4.40 1a63A8 ASP 60 HB2 0.54 -0.04 -0.01 -0.04 2.71 3.17 1a63A8 ASP 60 HB3 0.09 0.04 0.09 -0.04 2.70 2.88 1a63A8 GLY 61 H 0.12 0.75 -0.49 -0.55 8.43 8.27 1a63A8 GLY 61 HA2 0.05 -0.02 0.31 -0.51 4.01 3.84 1a63A8 GLY 61 HA3 0.08 0.12 0.73 -0.51 4.01 4.43 1a63A8 PHE 62 H 0.34 0.06 -0.09 -0.55 8.34 8.10 1a63A8 PHE 62 HA -0.12 0.17 0.86 -0.75 4.62 4.78 1a63A8 PHE 62 HB2 -0.28 0.02 0.10 -0.04 3.15 2.96 1a63A8 PHE 62 HB3 -0.06 0.01 -0.19 -0.04 3.06 2.78 1a63A8 PHE 62 HD2 -0.70 -0.07 -0.08 -0.04 7.28 6.39 1a63A8 PHE 62 HE2 -0.17 -0.01 -0.08 -0.04 7.38 7.08 1a63A8 PHE 62 HZ 0.39 0.00 -0.09 -0.04 7.32 7.59 1a63A8 GLY 63 H -0.61 0.63 0.34 -0.55 8.43 8.24 1a63A8 GLY 63 HA2 -0.73 0.06 0.65 -0.51 4.01 3.48 1a63A8 GLY 63 HA3 -0.35 -0.01 0.33 -0.51 4.01 3.47 1a63A8 PHE 64 H -0.07 0.47 0.32 -0.55 8.34 8.51 1a63A8 PHE 64 HA -0.11 0.36 1.14 -0.75 4.62 5.26 1a63A8 PHE 64 HB2 -0.12 -0.10 -0.01 -0.04 3.15 2.87 1a63A8 PHE 64 HB3 -0.05 0.03 -0.02 -0.04 3.06 2.97 1a63A8 PHE 64 HD2 -0.12 -0.06 -0.62 -0.04 7.28 6.44 1a63A8 PHE 64 HE2 0.37 -0.05 -0.14 -0.04 7.38 7.52 1a63A8 PHE 64 HZ 0.71 -0.07 -0.01 -0.04 7.32 7.91 1a63A8 LEU 65 H 0.15 0.46 0.22 -0.55 8.37 8.65 1a63A8 LEU 65 HA 0.03 0.15 0.58 -0.75 4.35 4.35 1a63A8 LEU 65 HB2 0.05 0.02 -0.11 -0.04 1.64 1.56 1a63A8 LEU 65 HB3 0.06 -0.05 -0.15 -0.04 1.64 1.46 1a63A8 LEU 65 HG 0.01 0.04 -0.33 -0.04 1.64 1.31 1a63A8 LEU 65 HD13 0.02 -0.01 -0.28 -0.04 0.93 0.62 1a63A8 LEU 65 HD23 0.01 0.00 -0.50 -0.04 0.89 0.36 1a63A8 ARG 66 H 0.00 0.26 0.11 -0.55 8.46 8.27 1a63A8 ARG 66 HA -0.00 -0.02 0.41 -0.75 4.34 3.98 1a63A8 ARG 66 HB2 -0.02 -0.21 0.21 -0.04 1.90 1.84 1a63A8 ARG 66 HB3 0.01 0.21 -0.04 -0.04 1.80 1.94 1a63A8 ARG 66 HG2 -0.00 0.12 -0.14 -0.04 1.67 1.60 1a63A8 ARG 66 HG3 -0.01 0.13 -0.14 -0.04 1.67 1.60 1a63A8 ARG 66 HD2 0.00 -0.06 -0.25 -0.04 3.22 2.87 1a63A8 ARG 66 HD3 0.02 0.08 -0.26 -0.04 3.22 3.02 1a63A8 SER 67 H -0.05 0.07 0.11 -0.55 8.46 8.04 1a63A8 SER 67 HA -0.07 0.08 0.46 -0.75 4.49 4.20 1a63A8 SER 67 HB2 -0.15 -0.09 -0.02 -0.04 3.95 3.65 1a63A8 SER 67 HB3 -0.16 0.02 0.12 -0.04 3.93 3.87 1a63A8 ALA 68 H -0.09 -0.03 0.11 -0.55 8.40 7.85 1a63A8 ALA 68 HA -0.03 0.25 0.79 -0.75 4.34 4.59 1a63A8 ALA 68 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.39 1a63A8 ASP 69 H -0.07 -0.10 0.03 -0.55 8.40 7.71 1a63A8 ASP 69 HA 0.00 0.13 0.33 -0.75 4.63 4.34 1a63A8 ASP 69 HB2 0.05 0.03 0.16 -0.04 2.71 2.91 1a63A8 ASP 69 HB3 -0.03 0.02 0.13 -0.04 2.70 2.79 1a63A8 SER 70 H 0.08 0.04 0.08 -0.55 8.46 8.12 1a63A8 SER 70 HA 0.03 0.16 0.40 -0.75 4.49 4.32 1a63A8 SER 70 HB2 0.10 -0.19 0.16 -0.04 3.95 3.98 1a63A8 SER 70 HB3 0.04 0.09 0.10 -0.04 3.93 4.12 1a63A8 SER 71 H 0.21 -0.05 0.04 -0.55 8.46 8.11 1a63A8 SER 71 HA -0.01 -0.02 0.23 -0.75 4.49 3.94 1a63A8 SER 71 HB2 0.01 0.02 -0.71 -0.04 3.95 3.23 1a63A8 SER 71 HB3 0.01 -0.11 -0.12 -0.04 3.93 3.67 1a63A8 TYR 72 H 0.28 0.00 0.11 -0.55 8.29 8.13 1a63A8 TYR 72 HA -0.02 0.02 0.41 -0.75 4.56 4.22 1a63A8 TYR 72 HB2 -0.02 0.33 -0.05 -0.04 3.06 3.28 1a63A8 TYR 72 HB3 -0.02 0.03 0.05 -0.04 2.98 3.00 1a63A8 TYR 72 HD2 -0.02 -0.11 -0.01 -0.04 7.15 6.97 1a63A8 TYR 72 HE2 -0.01 -0.00 0.01 -0.04 6.85 6.81 1a63A8 LEU 73 H 0.09 0.41 -0.61 -0.55 8.37 7.71 1a63A8 LEU 73 HA 0.04 0.15 0.58 -0.75 4.35 4.36 1a63A8 LEU 73 HB2 0.02 0.09 0.01 -0.04 1.64 1.72 1a63A8 LEU 73 HB3 0.01 -0.03 -0.09 -0.04 1.64 1.49 1a63A8 LEU 73 HG 0.04 0.02 -0.07 -0.04 1.64 1.59 1a63A8 LEU 73 HD13 0.00 0.03 -0.07 -0.04 0.93 0.85 1a63A8 LEU 73 HD23 0.06 -0.05 0.03 -0.04 0.89 0.89 1a63A8 ALA 74 H 0.01 0.18 -0.02 -0.55 8.40 8.02 1a63A8 ALA 74 HA -0.05 0.15 0.42 -0.75 4.34 4.11 1a63A8 ALA 74 HB3 -0.04 0.02 0.14 -0.04 1.41 1.49 1a63A8 GLY 75 H -0.07 0.62 -0.35 -0.55 8.43 8.09 1a63A8 GLY 75 HA2 -0.15 0.03 0.21 -0.51 4.01 3.59 1a63A8 GLY 75 HA3 -0.16 0.07 0.21 -0.51 4.01 3.62 1a63A8 PRO 76 HA -1.21 0.02 0.33 -0.51 4.44 3.08 1a63A8 PRO 76 HB2 -0.29 0.04 -0.03 -0.04 2.28 1.96 1a63A8 PRO 76 HB3 -0.12 -0.03 0.08 -0.04 2.02 1.91 1a63A8 PRO 76 HG2 -0.21 0.07 0.08 -0.04 2.03 1.93 1a63A8 PRO 76 HG3 -0.09 -0.02 0.01 -0.04 2.03 1.90 1a63A8 PRO 76 HD2 -0.16 -0.08 -0.69 -0.04 3.68 2.70 1a63A8 PRO 76 HD3 -0.16 0.05 0.02 -0.04 3.65 3.52 1a63A8 ASP 77 H -0.43 1.25 -0.17 -0.55 8.40 8.50 1a63A8 ASP 77 HA -0.73 0.11 0.48 -0.75 4.63 3.73 1a63A8 ASP 77 HB2 -0.10 -0.14 -0.00 -0.04 2.71 2.43 1a63A8 ASP 77 HB3 0.13 -0.03 0.06 -0.04 2.70 2.81 1a63A8 ASP 78 H -0.39 0.63 -0.63 -0.55 8.40 7.46 1a63A8 ASP 78 HA 0.02 -0.10 0.24 -0.75 4.63 4.03 1a63A8 ASP 78 HB2 -0.00 0.08 0.06 -0.04 2.71 2.80 1a63A8 ASP 78 HB3 0.04 0.18 0.30 -0.04 2.70 3.18 1a63A8 ILE 79 H 0.18 0.45 0.17 -0.55 8.25 8.51 1a63A8 ILE 79 HA 0.29 0.20 0.67 -0.75 4.18 4.58 1a63A8 ILE 79 HB 0.12 -0.13 0.08 -0.04 1.89 1.92 1a63A8 ILE 79 HG12 0.07 -0.05 -0.10 -0.04 1.49 1.36 1a63A8 ILE 79 HG13 0.11 0.12 -0.16 -0.04 1.21 1.24 1a63A8 ILE 79 HG23 0.14 0.03 -0.23 -0.04 0.93 0.82 1a63A8 ILE 79 HD13 0.03 0.00 -0.12 -0.04 0.88 0.75 1a63A8 TYR 80 H 0.44 0.54 0.15 -0.55 8.29 8.86 1a63A8 TYR 80 HA -0.65 0.11 0.56 -0.75 4.56 3.82 1a63A8 TYR 80 HB2 0.36 0.04 0.02 -0.04 3.06 3.44 1a63A8 TYR 80 HB3 0.16 0.17 0.20 -0.04 2.98 3.48 1a63A8 TYR 80 HD2 0.19 -0.04 -0.28 -0.04 7.15 6.98 1a63A8 TYR 80 HE2 -0.03 -0.08 -0.12 -0.04 6.85 6.58 1a63A8 VAL 81 H -0.97 0.44 0.30 -0.55 8.24 7.47 1a63A8 VAL 81 HA 0.10 0.03 0.87 -0.75 4.13 4.38 1a63A8 VAL 81 HB -0.24 0.11 -0.14 -0.04 2.12 1.81 1a63A8 VAL 81 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 1a63A8 VAL 81 HG23 0.01 0.04 -0.47 -0.04 0.95 0.49 1a63A8 SER 82 H 0.22 0.14 0.11 -0.55 8.46 8.37 1a63A8 SER 82 HA 0.18 0.15 0.56 -0.75 4.49 4.63 1a63A8 SER 82 HB2 0.13 -0.09 0.05 -0.04 3.95 4.00 1a63A8 SER 82 HB3 0.14 0.02 0.13 -0.04 3.93 4.18 1a63A8 PRO 83 HA 0.01 0.11 0.47 -0.51 4.44 4.52 1a63A8 PRO 83 HB2 0.02 -0.00 0.07 -0.04 2.28 2.32 1a63A8 PRO 83 HB3 0.04 0.47 0.29 -0.04 2.02 2.78 1a63A8 PRO 83 HG2 0.04 -0.12 0.18 -0.04 2.03 2.10 1a63A8 PRO 83 HG3 0.06 0.14 0.12 -0.04 2.03 2.32 1a63A8 PRO 83 HD2 0.11 0.04 0.26 -0.04 3.68 4.05 1a63A8 PRO 83 HD3 0.13 0.24 0.23 -0.04 3.65 4.21 1a63A8 SER 84 H 0.02 0.19 -0.01 -0.55 8.46 8.12 1a63A8 SER 84 HA -0.05 0.08 0.31 -0.75 4.49 4.07 1a63A8 SER 84 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 1a63A8 SER 84 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 1a63A8 GLN 85 H 0.03 -0.04 -0.74 -0.55 8.47 7.17 1a63A8 GLN 85 HA -0.04 0.08 0.30 -0.75 4.36 3.95 1a63A8 GLN 85 HB2 0.09 0.25 0.06 -0.04 2.15 2.52 1a63A8 GLN 85 HB3 0.20 0.01 -0.09 -0.04 2.02 2.09 1a63A8 GLN 85 HG2 0.11 -0.09 -0.04 -0.04 2.40 2.34 1a63A8 GLN 85 HG3 0.16 0.01 -0.03 -0.04 2.39 2.49 1a63A8 GLN 85 HE21 0.28 0.05 -0.08 -0.04 6.97 7.18 1a63A8 GLN 85 HE22 0.04 -0.11 -0.24 -0.04 7.69 7.34 1a63A8 ILE 86 H 0.02 0.47 -0.02 -0.55 8.25 8.17 1a63A8 ILE 86 HA 0.07 -0.04 0.28 -0.75 4.18 3.74 1a63A8 ILE 86 HB -0.01 0.02 0.05 -0.04 1.89 1.91 1a63A8 ILE 86 HG12 0.00 -0.07 -0.12 -0.04 1.49 1.27 1a63A8 ILE 86 HG13 0.00 0.10 0.12 -0.04 1.21 1.39 1a63A8 ILE 86 HG23 0.00 -0.03 -0.22 -0.04 0.93 0.65 1a63A8 ILE 86 HD13 -0.05 -0.02 -0.26 -0.04 0.88 0.51 1a63A8 ARG 87 H -0.05 0.86 -0.02 -0.55 8.46 8.70 1a63A8 ARG 87 HA -0.05 -0.01 0.36 -0.75 4.34 3.89 1a63A8 ARG 87 HB2 -0.05 0.16 -0.07 -0.04 1.90 1.90 1a63A8 ARG 87 HB3 -0.08 0.03 -0.10 -0.04 1.80 1.60 1a63A8 ARG 87 HG2 -0.03 0.00 0.03 -0.04 1.67 1.63 1a63A8 ARG 87 HG3 -0.02 -0.04 -0.04 -0.04 1.67 1.52 1a63A8 ARG 87 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.11 1a63A8 ARG 87 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.06 1a63A8 ARG 88 H -0.26 0.57 -0.32 -0.55 8.46 7.90 1a63A8 ARG 88 HA -0.30 -0.05 0.41 -0.75 4.34 3.65 1a63A8 ARG 88 HB2 -1.06 0.09 0.24 -0.04 1.90 1.13 1a63A8 ARG 88 HB3 -1.18 -0.09 0.02 -0.04 1.80 0.51 1a63A8 ARG 88 HG2 -0.23 -0.07 0.11 -0.04 1.67 1.44 1a63A8 ARG 88 HG3 -0.25 -0.16 -0.10 -0.04 1.67 1.12 1a63A8 ARG 88 HD2 -0.24 0.02 0.05 -0.04 3.22 3.00 1a63A8 ARG 88 HD3 -0.14 -0.04 0.02 -0.04 3.22 3.02 1a63A8 PHE 89 H -0.39 0.42 -0.23 -0.55 8.34 7.58 1a63A8 PHE 89 HA 0.01 0.24 0.90 -0.75 4.62 5.01 1a63A8 PHE 89 HB2 0.01 -0.07 -0.06 -0.04 3.15 2.99 1a63A8 PHE 89 HB3 0.01 -0.00 0.06 -0.04 3.06 3.08 1a63A8 PHE 89 HD2 0.01 0.05 -0.11 -0.04 7.28 7.19 1a63A8 PHE 89 HE2 0.02 -0.06 -0.06 -0.04 7.38 7.23 1a63A8 PHE 89 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.23 1a63A8 ASN 90 H -0.02 0.31 -0.26 -0.55 8.53 8.01 1a63A8 ASN 90 HA 0.01 -0.03 0.31 -0.75 4.76 4.29 1a63A8 ASN 90 HB2 0.04 -0.02 -0.44 -0.04 2.88 2.41 1a63A8 ASN 90 HB3 0.05 0.09 0.17 -0.04 2.79 3.07 1a63A8 ASN 90 HD21 0.00 0.06 -0.00 -0.04 7.03 7.05 1a63A8 ASN 90 HD22 0.01 -0.08 -0.02 -0.04 7.74 7.61 1a63A8 LEU 91 H 0.05 0.38 -0.03 -0.55 8.37 8.22 1a63A8 LEU 91 HA 0.05 0.15 0.52 -0.75 4.35 4.32 1a63A8 LEU 91 HB2 0.07 -0.07 0.02 -0.04 1.64 1.61 1a63A8 LEU 91 HB3 0.04 -0.07 -0.06 -0.04 1.64 1.51 1a63A8 LEU 91 HG 0.09 -0.07 -0.12 -0.04 1.64 1.50 1a63A8 LEU 91 HD13 0.12 0.01 -0.45 -0.04 0.93 0.57 1a63A8 LEU 91 HD23 0.31 -0.02 -0.17 -0.04 0.89 0.97 1a63A8 ARG 92 H 0.02 0.17 0.11 -0.55 8.46 8.21 1a63A8 ARG 92 HA 0.00 0.12 0.60 -0.75 4.34 4.31 1a63A8 ARG 92 HB2 0.01 -0.02 -0.10 -0.04 1.90 1.75 1a63A8 ARG 92 HB3 0.00 -0.00 0.02 -0.04 1.80 1.78 1a63A8 ARG 92 HG2 0.01 -0.04 -0.05 -0.04 1.67 1.55 1a63A8 ARG 92 HG3 0.02 0.17 -0.97 -0.04 1.67 0.84 1a63A8 ARG 92 HD2 0.01 0.01 -0.12 -0.04 3.22 3.09 1a63A8 ARG 92 HD3 0.02 0.00 -0.13 -0.04 3.22 3.06 1a63A8 THR 93 H -0.01 0.12 0.08 -0.55 8.28 7.92 1a63A8 THR 93 HA -0.02 0.04 0.14 -0.75 4.39 3.79 1a63A8 THR 93 HB -0.02 -0.02 0.14 -0.04 4.32 4.37 1a63A8 THR 93 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 1a63A8 GLY 94 H -0.01 0.82 0.21 -0.55 8.43 8.91 1a63A8 GLY 94 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 1a63A8 GLY 94 HA3 -0.00 0.05 0.49 -0.51 4.01 4.04 1a63A8 ASP 95 H -0.00 0.30 -0.70 -0.55 8.40 7.45 1a63A8 ASP 95 HA 0.01 0.03 0.42 -0.75 4.63 4.34 1a63A8 ASP 95 HB2 0.01 0.16 0.17 -0.04 2.71 3.01 1a63A8 ASP 95 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.62 1a63A8 THR 96 H 0.00 0.08 0.26 -0.55 8.28 8.08 1a63A8 THR 96 HA -0.04 0.34 0.82 -0.75 4.39 4.76 1a63A8 THR 96 HB -0.08 -0.16 0.16 -0.04 4.32 4.20 1a63A8 THR 96 HG23 -0.09 0.03 0.04 -0.04 1.22 1.17 1a63A8 ILE 97 H -0.04 0.64 0.36 -0.55 8.25 8.66 1a63A8 ILE 97 HA -0.05 0.18 0.73 -0.75 4.18 4.28 1a63A8 ILE 97 HB -0.01 -0.07 -0.14 -0.04 1.89 1.63 1a63A8 ILE 97 HG12 -0.01 0.15 -0.86 -0.04 1.49 0.72 1a63A8 ILE 97 HG13 -0.01 0.08 -0.59 -0.04 1.21 0.65 1a63A8 ILE 97 HG23 -0.04 -0.01 0.18 -0.04 0.93 1.02 1a63A8 ILE 97 HD13 0.02 0.00 -0.14 -0.04 0.88 0.72 1a63A8 SER 98 H -0.05 0.54 0.32 -0.55 8.46 8.73 1a63A8 SER 98 HA -0.00 0.17 0.93 -0.75 4.49 4.84 1a63A8 SER 98 HB2 -0.03 0.05 0.08 -0.04 3.95 4.01 1a63A8 SER 98 HB3 -0.06 0.01 -0.20 -0.04 3.93 3.64 1a63A8 GLY 99 H 0.05 0.66 0.38 -0.55 8.43 8.98 1a63A8 GLY 99 HA2 -0.04 0.01 0.68 -0.51 4.01 4.16 1a63A8 GLY 99 HA3 -0.01 0.14 0.53 -0.51 4.01 4.16 1a63A8 LYS 100 H 0.00 0.39 0.38 -0.55 8.42 8.64 1a63A8 LYS 100 HA 0.13 0.17 0.86 -0.75 4.32 4.72 1a63A8 LYS 100 HB2 0.04 0.08 0.16 -0.04 1.87 2.11 1a63A8 LYS 100 HB3 0.00 -0.02 0.15 -0.04 1.79 1.88 1a63A8 LYS 100 HG2 0.03 -0.34 0.08 -0.04 1.46 1.19 1a63A8 LYS 100 HG3 0.04 0.16 -0.24 -0.04 1.46 1.38 1a63A8 LYS 100 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1a63A8 LYS 100 HD3 0.02 0.03 -0.10 -0.04 1.68 1.59 1a63A8 LYS 100 HE2 0.03 0.08 0.01 -0.04 2.99 3.08 1a63A8 LYS 100 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1a63A8 ILE 101 H 0.04 0.52 0.37 -0.55 8.25 8.63 1a63A8 ILE 101 HA 0.08 0.12 1.03 -0.75 4.18 4.65 1a63A8 ILE 101 HB 0.04 0.03 -0.12 -0.04 1.89 1.81 1a63A8 ILE 101 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.43 1a63A8 ILE 101 HG13 -0.12 0.06 -0.06 -0.04 1.21 1.05 1a63A8 ILE 101 HG23 0.07 -0.02 -0.29 -0.04 0.93 0.65 1a63A8 ILE 101 HD13 -0.18 0.03 -0.27 -0.04 0.88 0.41 1a63A8 ARG 102 H 0.14 0.72 0.25 -0.55 8.46 9.02 1a63A8 ARG 102 HA 0.14 0.14 0.62 -0.75 4.34 4.48 1a63A8 ARG 102 HB2 0.07 -0.11 -0.40 -0.04 1.90 1.42 1a63A8 ARG 102 HB3 0.08 -0.02 -0.05 -0.04 1.80 1.78 1a63A8 ARG 102 HG2 0.08 0.02 0.18 -0.04 1.67 1.91 1a63A8 ARG 102 HG3 0.05 0.09 0.05 -0.04 1.67 1.82 1a63A8 ARG 102 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 1a63A8 ARG 102 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.17 1a63A8 PRO 103 HA 0.09 0.24 0.69 -0.51 4.44 4.96 1a63A8 PRO 103 HB2 0.03 -0.02 0.11 -0.04 2.28 2.36 1a63A8 PRO 103 HB3 0.05 0.05 0.00 -0.04 2.02 2.07 1a63A8 PRO 103 HG2 0.17 0.04 -0.02 -0.04 2.03 2.18 1a63A8 PRO 103 HG3 0.52 0.04 -0.00 -0.04 2.03 2.55 1a63A8 PRO 103 HD2 0.13 0.14 0.11 -0.04 3.68 4.02 1a63A8 PRO 103 HD3 0.23 0.14 0.20 -0.04 3.65 4.18 1a63A8 PRO 104 HA 0.02 0.13 0.50 -0.51 4.44 4.58 1a63A8 PRO 104 HB2 0.02 0.00 0.20 -0.04 2.28 2.47 1a63A8 PRO 104 HB3 0.03 0.03 0.07 -0.04 2.02 2.12 1a63A8 PRO 104 HG2 0.04 0.03 -0.06 -0.04 2.03 2.01 1a63A8 PRO 104 HG3 0.05 0.05 0.01 -0.04 2.03 2.10 1a63A8 PRO 104 HD2 0.07 0.23 -0.54 -0.04 3.68 3.40 1a63A8 PRO 104 HD3 0.09 0.06 -0.04 -0.04 3.65 3.72 1a63A8 LYS 105 H -0.03 0.41 -0.58 -0.55 8.42 7.67 1a63A8 LYS 105 HA -0.02 0.16 0.56 -0.75 4.32 4.27 1a63A8 LYS 105 HB2 0.00 0.07 -0.51 -0.04 1.87 1.40 1a63A8 LYS 105 HB3 -0.05 -0.22 -0.05 -0.04 1.79 1.43 1a63A8 LYS 105 HG2 -0.01 -0.04 0.17 -0.04 1.46 1.54 1a63A8 LYS 105 HG3 0.01 0.13 0.01 -0.04 1.46 1.57 1a63A8 LYS 105 HD2 0.00 -0.04 0.00 -0.04 1.69 1.61 1a63A8 LYS 105 HD3 0.01 -0.04 0.05 -0.04 1.68 1.65 1a63A8 LYS 105 HE2 0.04 -0.06 -0.00 -0.04 2.99 2.93 1a63A8 LYS 105 HE3 0.03 0.04 0.00 -0.04 2.99 3.02 1a63A8 GLU 106 H -0.06 0.17 0.12 -0.55 8.60 8.29 1a63A8 GLU 106 HA -0.10 0.09 0.40 -0.75 4.29 3.93 1a63A8 GLU 106 HB2 -0.06 -0.04 0.16 -0.04 2.09 2.12 1a63A8 GLU 106 HB3 -0.09 0.03 0.05 -0.04 1.99 1.94 1a63A8 GLU 106 HG2 -0.05 0.02 0.05 -0.04 2.34 2.32 1a63A8 GLU 106 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 1a63A8 GLY 107 H -0.18 -0.07 -0.72 -0.55 8.43 6.91 1a63A8 GLY 107 HA2 -0.87 0.09 0.47 -0.51 4.01 3.19 1a63A8 GLY 107 HA3 -0.57 -0.06 0.26 -0.51 4.01 3.13 1a63A8 GLU 108 H -0.21 0.34 -0.60 -0.55 8.60 7.58 1a63A8 GLU 108 HA -0.13 0.15 0.50 -0.75 4.29 4.05 1a63A8 GLU 108 HB2 -0.12 0.07 0.09 -0.04 2.09 2.09 1a63A8 GLU 108 HB3 -0.14 -0.06 0.07 -0.04 1.99 1.81 1a63A8 GLU 108 HG2 -0.10 -0.09 0.14 -0.04 2.34 2.25 1a63A8 GLU 108 HG3 -0.07 0.18 0.10 -0.04 2.34 2.50 1a63A8 ARG 109 H -0.17 0.10 0.05 -0.55 8.46 7.89 1a63A8 ARG 109 HA -0.22 -0.05 0.39 -0.75 4.34 3.71 1a63A8 ARG 109 HB2 -0.28 -0.08 -0.13 -0.04 1.90 1.37 1a63A8 ARG 109 HB3 -0.52 0.28 0.06 -0.04 1.80 1.58 1a63A8 ARG 109 HG2 -1.00 -0.00 -0.04 -0.04 1.67 0.58 1a63A8 ARG 109 HG3 -0.42 -0.00 -0.07 -0.04 1.67 1.13 1a63A8 ARG 109 HD2 -0.16 -0.04 -0.02 -0.04 3.22 2.97 1a63A8 ARG 109 HD3 -0.18 -0.02 0.03 -0.04 3.22 3.00 1a63A8 TYR 110 H -0.21 1.05 0.09 -0.55 8.29 8.67 1a63A8 TYR 110 HA 0.10 0.09 0.84 -0.75 4.56 4.83 1a63A8 TYR 110 HB2 0.44 -0.03 0.02 -0.04 3.06 3.45 1a63A8 TYR 110 HB3 0.47 0.11 0.05 -0.04 2.98 3.58 1a63A8 TYR 110 HD2 0.47 0.04 -0.15 -0.04 7.15 7.46 1a63A8 TYR 110 HE2 0.16 -0.08 -0.09 -0.04 6.85 6.81 1a63A8 PHE 111 H 0.40 0.11 0.12 -0.55 8.34 8.42 1a63A8 PHE 111 HA 0.15 0.07 0.31 -0.75 4.62 4.40 1a63A8 PHE 111 HB2 0.16 -0.02 0.06 -0.04 3.15 3.31 1a63A8 PHE 111 HB3 0.11 -0.02 -0.08 -0.04 3.06 3.03 1a63A8 PHE 111 HD2 0.09 -0.00 -0.07 -0.04 7.28 7.26 1a63A8 PHE 111 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.27 1a63A8 PHE 111 HZ 0.19 0.04 -0.01 -0.04 7.32 7.50 1a63A8 ALA 112 H 0.26 0.35 0.13 -0.55 8.40 8.60 1a63A8 ALA 112 HA 0.31 0.16 1.06 -0.75 4.34 5.12 1a63A8 ALA 112 HB3 0.02 0.03 0.09 -0.04 1.41 1.52 1a63A8 LEU 113 H 0.22 0.42 0.25 -0.55 8.37 8.72 1a63A8 LEU 113 HA 0.11 0.00 0.40 -0.75 4.35 4.11 1a63A8 LEU 113 HB2 0.10 -0.00 0.04 -0.04 1.64 1.73 1a63A8 LEU 113 HB3 0.14 -0.10 0.18 -0.04 1.64 1.82 1a63A8 LEU 113 HG 0.10 0.08 -0.56 -0.04 1.64 1.22 1a63A8 LEU 113 HD13 0.03 0.00 -0.17 -0.04 0.93 0.75 1a63A8 LEU 113 HD23 0.14 -0.02 -0.17 -0.04 0.89 0.80 1a63A8 LEU 114 H 0.07 0.46 0.36 -0.55 8.37 8.71 1a63A8 LEU 114 HA 0.08 0.18 0.91 -0.75 4.35 4.76 1a63A8 LEU 114 HB2 0.07 -0.04 -0.20 -0.04 1.64 1.43 1a63A8 LEU 114 HB3 0.05 -0.04 -0.25 -0.04 1.64 1.36 1a63A8 LEU 114 HG 0.05 -0.02 -0.19 -0.04 1.64 1.43 1a63A8 LEU 114 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 1a63A8 LEU 114 HD23 0.04 0.00 -0.17 -0.04 0.89 0.72 1a63A8 LYS 115 H 0.03 0.31 0.29 -0.55 8.42 8.49 1a63A8 LYS 115 HA -0.00 0.25 0.95 -0.75 4.32 4.76 1a63A8 LYS 115 HB2 -0.00 0.09 0.02 -0.04 1.87 1.94 1a63A8 LYS 115 HB3 0.00 -0.06 0.02 -0.04 1.79 1.72 1a63A8 LYS 115 HG2 -0.04 -0.20 -0.10 -0.04 1.46 1.07 1a63A8 LYS 115 HG3 -0.06 0.17 -0.38 -0.04 1.46 1.15 1a63A8 LYS 115 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 1a63A8 LYS 115 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.56 1a63A8 LYS 115 HE2 -0.06 -0.05 -0.07 -0.04 2.99 2.77 1a63A8 LYS 115 HE3 -0.06 0.10 -0.16 -0.04 2.99 2.82 1a63A8 VAL 116 H -0.19 0.20 0.13 -0.55 8.24 7.83 1a63A8 VAL 116 HA -0.15 0.08 0.82 -0.75 4.13 4.12 1a63A8 VAL 116 HB -0.70 0.02 0.11 -0.04 2.12 1.51 1a63A8 VAL 116 HG13 -0.28 0.02 -0.21 -0.04 0.97 0.45 1a63A8 VAL 116 HG23 -0.56 0.00 -0.13 -0.04 0.95 0.23 1a63A8 ASN 117 H -0.10 0.55 0.54 -0.55 8.53 8.97 1a63A8 ASN 117 HA -0.09 0.15 0.82 -0.75 4.76 4.88 1a63A8 ASN 117 HB2 -0.09 0.02 -0.01 -0.04 2.88 2.76 1a63A8 ASN 117 HB3 -0.10 -0.02 0.00 -0.04 2.79 2.62 1a63A8 ASN 117 HD21 -0.18 0.00 -0.16 -0.04 7.03 6.65 1a63A8 ASN 117 HD22 -0.12 -0.03 -0.18 -0.04 7.74 7.37 1a63A8 GLU 118 H -0.08 0.36 0.39 -0.55 8.60 8.72 1a63A8 GLU 118 HA -0.05 0.27 0.79 -0.75 4.29 4.54 1a63A8 GLU 118 HB2 -0.08 -0.12 0.00 -0.04 2.09 1.86 1a63A8 GLU 118 HB3 -0.07 -0.01 -0.01 -0.04 1.99 1.87 1a63A8 GLU 118 HG2 -0.07 -0.11 -0.87 -0.04 2.34 1.25 1a63A8 GLU 118 HG3 -0.07 -0.05 -0.15 -0.04 2.34 2.02 1a63A8 VAL 119 H -0.02 0.39 0.14 -0.55 8.24 8.21 1a63A8 VAL 119 HA -0.02 0.12 0.83 -0.75 4.13 4.30 1a63A8 VAL 119 HB -0.00 0.16 -0.06 -0.04 2.12 2.18 1a63A8 VAL 119 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 1a63A8 VAL 119 HG23 -0.09 -0.00 -0.41 -0.04 0.95 0.41 1a63A8 ASN 120 H 0.01 0.41 0.29 -0.55 8.53 8.69 1a63A8 ASN 120 HA 0.05 -0.07 0.42 -0.75 4.76 4.41 1a63A8 ASN 120 HB2 0.04 0.04 -0.55 -0.04 2.88 2.36 1a63A8 ASN 120 HB3 0.06 0.05 0.26 -0.04 2.79 3.12 1a63A8 ASN 120 HD21 0.03 -0.03 0.00 -0.04 7.03 6.99 1a63A8 ASN 120 HD22 0.03 0.12 -0.04 -0.04 7.74 7.81 1a63A8 PHE 121 H 0.02 0.06 -0.19 -0.55 8.34 7.68 1a63A8 PHE 121 HA -0.01 -0.06 0.24 -0.75 4.62 4.04 1a63A8 PHE 121 HB2 -0.01 -0.10 -0.21 -0.04 3.15 2.80 1a63A8 PHE 121 HB3 -0.01 0.09 0.10 -0.04 3.06 3.21 1a63A8 PHE 121 HD2 -0.01 0.03 0.02 -0.04 7.28 7.27 1a63A8 PHE 121 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.31 1a63A8 PHE 121 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 1a63A8 ASP 122 H 0.10 0.40 -0.48 -0.55 8.40 7.87 1a63A8 ASP 122 HA 0.07 -0.01 0.68 -0.75 4.63 4.61 1a63A8 ASP 122 HB2 0.06 0.25 0.02 -0.04 2.71 3.00 1a63A8 ASP 122 HB3 0.04 0.05 0.16 -0.04 2.70 2.91 1a63A8 LYS 123 H 0.03 0.03 0.17 -0.55 8.42 8.09 1a63A8 LYS 123 HA 0.01 0.05 0.40 -0.75 4.32 4.02 1a63A8 LYS 123 HB2 0.01 -0.01 0.02 -0.04 1.87 1.86 1a63A8 LYS 123 HB3 0.01 0.04 0.06 -0.04 1.79 1.87 1a63A8 LYS 123 HG2 0.01 -0.06 0.12 -0.04 1.46 1.49 1a63A8 LYS 123 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1a63A8 LYS 123 HD2 0.00 -0.00 0.04 -0.04 1.69 1.68 1a63A8 LYS 123 HD3 0.00 0.07 0.06 -0.04 1.68 1.77 1a63A8 LYS 123 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 1a63A8 LYS 123 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1a63A8 PRO 124 HA 0.01 0.10 0.34 -0.51 4.44 4.38 1a63A8 PRO 124 HB2 0.05 0.04 0.22 -0.04 2.28 2.55 1a63A8 PRO 124 HB3 -0.07 -0.01 0.07 -0.04 2.02 1.97 1a63A8 PRO 124 HG2 0.02 0.01 0.02 -0.04 2.03 2.04 1a63A8 PRO 124 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 1a63A8 PRO 124 HD2 0.00 0.03 0.16 -0.04 3.68 3.83 1a63A8 PRO 124 HD3 -0.02 0.15 0.15 -0.04 3.65 3.88 1a63A8 GLU 125 H 0.03 0.98 -0.25 -0.55 8.60 8.82 1a63A8 GLU 125 HA 0.05 0.10 0.34 -0.75 4.29 4.03 1a63A8 GLU 125 HB2 0.04 0.09 -0.71 -0.04 2.09 1.46 1a63A8 GLU 125 HB3 0.03 -0.06 -0.17 -0.04 1.99 1.74 1a63A8 GLU 125 HG2 0.03 -0.02 0.17 -0.04 2.34 2.48 1a63A8 GLU 125 HG3 0.04 0.05 0.08 -0.04 2.34 2.47 1a63A8 ASN 126 H 0.02 0.21 0.13 -0.55 8.53 8.35 1a63A8 ASN 126 HA 0.02 -0.00 0.33 -0.75 4.76 4.35 1a63A8 ASN 126 HB2 0.03 0.09 -0.75 -0.04 2.88 2.21 1a63A8 ASN 126 HB3 0.02 -0.03 0.14 -0.04 2.79 2.87 1a63A8 ASN 126 HD21 0.02 0.19 0.26 -0.04 7.03 7.46 1a63A8 ASN 126 HD22 0.02 -0.10 0.13 -0.04 7.74 7.75 1a63A8 ALA 127 H 0.01 0.17 0.13 -0.55 8.40 8.17 1a63A8 ALA 127 HA 0.01 0.18 0.80 -0.75 4.34 4.58 1a63A8 ALA 127 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1a63A8 ARG 128 H 0.01 0.15 0.15 -0.55 8.46 8.21 1a63A8 ARG 128 HA 0.01 0.21 0.87 -0.75 4.34 4.67 1a63A8 ARG 128 HB2 0.01 0.06 0.04 -0.04 1.90 1.97 1a63A8 ARG 128 HB3 0.01 -0.08 0.16 -0.04 1.80 1.85 1a63A8 ARG 128 HG2 0.01 -0.19 -0.70 -0.04 1.67 0.75 1a63A8 ARG 128 HG3 0.01 0.01 -0.10 -0.04 1.67 1.55 1a63A8 ARG 128 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.11 1a63A8 ARG 128 HD3 0.01 0.04 0.06 -0.04 3.22 3.29 1a63A8 ASN 129 H 0.00 0.10 0.14 -0.55 8.53 8.23 1a63A8 ASN 129 HA 0.00 0.14 0.62 -0.75 4.76 4.77 1a63A8 ASN 129 HB2 0.00 0.03 0.10 -0.04 2.88 2.97 1a63A8 ASN 129 HB3 0.00 0.01 -0.01 -0.04 2.79 2.75 1a63A8 ASN 129 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1a63A8 ASN 129 HD22 0.00 0.04 0.03 -0.04 7.74 7.77 1a63A8 LYS 130 H 0.00 0.12 0.07 -0.55 8.42 8.06 1a63A8 LYS 130 HA 0.00 0.26 0.70 -0.75 4.32 4.52 1a63A8 LYS 130 HB2 0.00 -0.00 0.07 -0.04 1.87 1.89 1a63A8 LYS 130 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 1a63A8 LYS 130 HG2 0.00 0.06 -0.78 -0.04 1.46 0.70 1a63A8 LYS 130 HG3 0.00 0.01 -0.10 -0.04 1.46 1.33 1a63A8 LYS 130 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1a63A8 LYS 130 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.60 1a63A8 LYS 130 HE2 0.00 0.12 -0.18 -0.04 2.99 2.89 1a63A8 LYS 130 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88