============================================================================= 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 -6.619 -6.525 0.437 -99.200 -91.000 HIS 42 0.900 -11.385 6.394 -5.229 -99.200 -91.000 PHE 50 1.000 -1.273 8.977 -2.254 -99.200 -91.000 PHE 62 1.000 8.984 -10.885 0.329 -99.200 -91.000 PHE 64 1.000 4.725 -7.944 1.744 -99.200 -91.000 TYR 72 0.840 7.774 -1.544 16.849 -99.200 -91.000 TYR 80 0.840 6.021 -8.304 -3.713 -99.200 -91.000 PHE 89 1.000 13.946 3.508 -7.535 -99.200 -91.000 TYR 110 0.840 0.588 -10.232 1.011 -99.200 -91.000 PHE 111 1.000 -4.143 -4.035 -4.412 -99.200 -91.000 PHE 121 1.000 19.874 11.200 3.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a63A2 MET 1 HA -0.17 -0.02 0.28 -0.75 4.52 3.86 1a63A2 MET 1 HB2 -0.26 -0.07 0.16 -0.04 2.15 1.94 1a63A2 MET 1 HB3 -0.32 0.12 0.04 -0.04 2.03 1.83 1a63A2 MET 1 HG2 -0.24 0.01 -0.16 -0.04 2.63 2.20 1a63A2 MET 1 HG3 -0.27 -0.11 -0.01 -0.04 2.56 2.13 1a63A2 MET 1 HE3 -0.17 -0.00 -0.12 -0.04 2.10 1.77 1a63A2 ASN 2 H -0.46 0.16 0.07 -0.55 8.53 7.76 1a63A2 ASN 2 HA -1.26 0.35 0.65 -0.75 4.76 3.74 1a63A2 ASN 2 HB2 -1.13 0.08 0.11 -0.04 2.88 1.90 1a63A2 ASN 2 HB3 -0.37 -0.01 0.24 -0.04 2.79 2.61 1a63A2 ASN 2 HD21 0.24 0.07 -0.03 -0.04 7.03 7.27 1a63A2 ASN 2 HD22 0.06 0.01 -0.06 -0.04 7.74 7.70 1a63A2 LEU 3 H -0.29 0.79 0.39 -0.55 8.37 8.72 1a63A2 LEU 3 HA -0.10 0.05 0.30 -0.75 4.35 3.85 1a63A2 LEU 3 HB2 -0.09 0.03 0.25 -0.04 1.64 1.78 1a63A2 LEU 3 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.49 1a63A2 LEU 3 HG 0.02 0.11 0.01 -0.04 1.64 1.74 1a63A2 LEU 3 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1a63A2 LEU 3 HD23 -0.05 0.03 -0.03 -0.04 0.89 0.80 1a63A2 THR 4 H -0.13 0.10 -0.38 -0.55 8.28 7.32 1a63A2 THR 4 HA -0.03 0.04 0.34 -0.75 4.39 3.98 1a63A2 THR 4 HB -0.04 0.03 -0.05 -0.04 4.32 4.21 1a63A2 THR 4 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.15 1a63A2 GLU 5 H -0.15 0.38 -0.24 -0.55 8.60 8.05 1a63A2 GLU 5 HA -0.05 0.03 0.45 -0.75 4.29 3.97 1a63A2 GLU 5 HB2 -0.07 -0.01 0.05 -0.04 2.09 2.02 1a63A2 GLU 5 HB3 -0.15 -0.07 0.17 -0.04 1.99 1.91 1a63A2 GLU 5 HG2 -0.18 0.05 0.01 -0.04 2.34 2.19 1a63A2 GLU 5 HG3 -0.10 0.01 -0.40 -0.04 2.34 1.80 1a63A2 LEU 6 H -0.12 0.44 -0.12 -0.55 8.37 8.03 1a63A2 LEU 6 HA -0.05 0.00 0.28 -0.75 4.35 3.83 1a63A2 LEU 6 HB2 -0.05 0.11 0.16 -0.04 1.64 1.82 1a63A2 LEU 6 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1a63A2 LEU 6 HG -0.15 -0.02 -0.22 -0.04 1.64 1.21 1a63A2 LEU 6 HD13 -0.11 0.03 -0.20 -0.04 0.93 0.61 1a63A2 LEU 6 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.68 1a63A2 LYS 7 H -0.03 0.58 -0.21 -0.55 8.42 8.21 1a63A2 LYS 7 HA 0.00 -0.02 0.38 -0.75 4.32 3.93 1a63A2 LYS 7 HB2 -0.01 0.12 0.10 -0.04 1.87 2.05 1a63A2 LYS 7 HB3 -0.00 -0.01 -0.07 -0.04 1.79 1.66 1a63A2 LYS 7 HG2 0.02 -0.06 -0.03 -0.04 1.46 1.35 1a63A2 LYS 7 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1a63A2 LYS 7 HD2 0.02 0.02 -0.13 -0.04 1.69 1.57 1a63A2 LYS 7 HD3 0.03 0.07 -0.03 -0.04 1.68 1.71 1a63A2 LYS 7 HE2 0.07 0.01 -0.03 -0.04 2.99 3.00 1a63A2 LYS 7 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.92 1a63A2 ASN 8 H -0.02 0.40 -0.25 -0.55 8.53 8.10 1a63A2 ASN 8 HA -0.01 -0.07 0.37 -0.75 4.76 4.30 1a63A2 ASN 8 HB2 -0.02 0.08 0.28 -0.04 2.88 3.17 1a63A2 ASN 8 HB3 -0.01 -0.09 -0.01 -0.04 2.79 2.64 1a63A2 ASN 8 HD21 -0.02 0.47 0.17 -0.04 7.03 7.62 1a63A2 ASN 8 HD22 -0.01 -0.14 -0.01 -0.04 7.74 7.54 1a63A2 THR 9 H -0.02 0.52 -0.44 -0.55 8.28 7.79 1a63A2 THR 9 HA -0.01 -0.02 0.45 -0.75 4.39 4.05 1a63A2 THR 9 HB -0.01 0.06 0.04 -0.04 4.32 4.37 1a63A2 THR 9 HG23 -0.01 -0.05 -0.16 -0.04 1.22 0.96 1a63A2 PRO 10 HA -0.00 0.16 0.38 -0.51 4.44 4.48 1a63A2 PRO 10 HB2 0.00 -0.14 0.08 -0.04 2.28 2.18 1a63A2 PRO 10 HB3 -0.00 0.12 0.16 -0.04 2.02 2.26 1a63A2 PRO 10 HG2 0.00 -0.23 0.13 -0.04 2.03 1.89 1a63A2 PRO 10 HG3 0.00 0.10 0.12 -0.04 2.03 2.20 1a63A2 PRO 10 HD2 -0.00 0.05 0.25 -0.04 3.68 3.94 1a63A2 PRO 10 HD3 -0.00 0.27 0.26 -0.04 3.65 4.14 1a63A2 VAL 11 H -0.00 0.18 0.20 -0.55 8.24 8.07 1a63A2 VAL 11 HA 0.00 0.11 0.39 -0.75 4.13 3.88 1a63A2 VAL 11 HB -0.00 0.03 0.22 -0.04 2.12 2.33 1a63A2 VAL 11 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 1a63A2 VAL 11 HG23 -0.00 -0.02 0.07 -0.04 0.95 0.96 1a63A2 SER 12 H 0.00 0.11 -0.19 -0.55 8.46 7.83 1a63A2 SER 12 HA 0.00 0.03 0.36 -0.75 4.49 4.14 1a63A2 SER 12 HB2 0.00 0.04 -0.00 -0.04 3.95 3.95 1a63A2 SER 12 HB3 0.00 0.04 0.06 -0.04 3.93 3.99 1a63A2 GLU 13 H 0.00 0.17 -0.32 -0.55 8.60 7.91 1a63A2 GLU 13 HA 0.01 0.02 0.43 -0.75 4.29 4.00 1a63A2 GLU 13 HB2 -0.00 0.15 0.10 -0.04 2.09 2.30 1a63A2 GLU 13 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 1a63A2 GLU 13 HG2 0.00 0.04 0.07 -0.04 2.34 2.42 1a63A2 GLU 13 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1a63A2 LEU 14 H 0.00 0.51 -0.35 -0.55 8.37 7.99 1a63A2 LEU 14 HA 0.01 0.04 0.38 -0.75 4.35 4.02 1a63A2 LEU 14 HB2 0.01 0.15 0.20 -0.04 1.64 1.96 1a63A2 LEU 14 HB3 0.01 -0.10 -0.07 -0.04 1.64 1.44 1a63A2 LEU 14 HG 0.01 -0.07 -0.07 -0.04 1.64 1.47 1a63A2 LEU 14 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.79 1a63A2 LEU 14 HD23 0.00 0.05 -0.14 -0.04 0.89 0.77 1a63A2 ILE 15 H 0.01 0.57 -0.04 -0.55 8.25 8.24 1a63A2 ILE 15 HA 0.01 0.03 0.41 -0.75 4.18 3.88 1a63A2 ILE 15 HB 0.01 0.07 0.09 -0.04 1.89 2.02 1a63A2 ILE 15 HG12 0.01 -0.22 -0.44 -0.04 1.49 0.79 1a63A2 ILE 15 HG13 0.01 0.01 -0.14 -0.04 1.21 1.05 1a63A2 ILE 15 HG23 0.01 -0.04 -0.07 -0.04 0.93 0.79 1a63A2 ILE 15 HD13 0.00 0.07 -0.18 -0.04 0.88 0.72 1a63A2 THR 16 H 0.01 0.58 -0.21 -0.55 8.28 8.11 1a63A2 THR 16 HA 0.01 -0.01 0.43 -0.75 4.39 4.07 1a63A2 THR 16 HB 0.01 0.10 0.14 -0.04 4.32 4.53 1a63A2 THR 16 HG23 0.01 -0.02 0.00 -0.04 1.22 1.17 1a63A2 LEU 17 H 0.02 0.54 -0.23 -0.55 8.37 8.15 1a63A2 LEU 17 HA 0.04 0.01 0.38 -0.75 4.35 4.02 1a63A2 LEU 17 HB2 0.03 0.12 0.21 -0.04 1.64 1.95 1a63A2 LEU 17 HB3 0.06 -0.04 0.03 -0.04 1.64 1.65 1a63A2 LEU 17 HG 0.02 -0.07 0.05 -0.04 1.64 1.59 1a63A2 LEU 17 HD13 0.00 -0.07 -0.14 -0.04 0.93 0.68 1a63A2 LEU 17 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 1a63A2 GLY 18 H 0.03 0.52 -0.22 -0.55 8.43 8.21 1a63A2 GLY 18 HA2 0.04 0.02 0.43 -0.51 4.01 3.98 1a63A2 GLY 18 HA3 0.03 0.04 0.33 -0.51 4.01 3.89 1a63A2 GLU 19 H 0.02 0.59 -0.08 -0.55 8.60 8.58 1a63A2 GLU 19 HA 0.01 -0.04 0.06 -0.75 4.29 3.56 1a63A2 GLU 19 HB2 0.01 -0.11 0.03 -0.04 2.09 1.98 1a63A2 GLU 19 HB3 0.01 0.08 0.16 -0.04 1.99 2.19 1a63A2 GLU 19 HG2 0.01 -0.13 0.18 -0.04 2.34 2.36 1a63A2 GLU 19 HG3 0.01 0.14 0.04 -0.04 2.34 2.49 1a63A2 ASN 20 H 0.01 0.53 -0.33 -0.55 8.53 8.20 1a63A2 ASN 20 HA 0.00 -0.02 0.38 -0.75 4.76 4.36 1a63A2 ASN 20 HB2 0.02 0.15 0.08 -0.04 2.88 3.08 1a63A2 ASN 20 HB3 0.01 -0.07 0.07 -0.04 2.79 2.76 1a63A2 ASN 20 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 1a63A2 ASN 20 HD22 0.01 -0.08 -0.02 -0.04 7.74 7.61 1a63A2 MET 21 H 0.01 0.32 -0.53 -0.55 8.47 7.72 1a63A2 MET 21 HA -0.03 0.12 0.69 -0.75 4.52 4.54 1a63A2 MET 21 HB2 0.01 -0.06 0.10 -0.04 2.15 2.16 1a63A2 MET 21 HB3 -0.03 -0.04 0.09 -0.04 2.03 2.01 1a63A2 MET 21 HG2 0.01 0.03 -0.06 -0.04 2.63 2.57 1a63A2 MET 21 HG3 0.06 -0.07 -0.03 -0.04 2.56 2.47 1a63A2 MET 21 HE3 -0.26 -0.02 -0.19 -0.04 2.10 1.59 1a63A2 GLY 22 H 0.00 0.46 -0.35 -0.55 8.43 8.00 1a63A2 GLY 22 HA2 0.00 -0.04 0.30 -0.51 4.01 3.76 1a63A2 GLY 22 HA3 0.00 0.16 0.79 -0.51 4.01 4.46 1a63A2 LEU 23 H 0.01 0.48 -0.31 -0.55 8.37 8.00 1a63A2 LEU 23 HA 0.01 0.07 0.45 -0.75 4.35 4.13 1a63A2 LEU 23 HB2 0.02 -0.19 0.08 -0.04 1.64 1.51 1a63A2 LEU 23 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.56 1a63A2 LEU 23 HG 0.02 0.05 -0.14 -0.04 1.64 1.53 1a63A2 LEU 23 HD13 0.02 0.04 -0.08 -0.04 0.93 0.87 1a63A2 LEU 23 HD23 0.04 0.01 -0.13 -0.04 0.89 0.77 1a63A2 GLU 24 H 0.01 0.32 0.19 -0.55 8.60 8.57 1a63A2 GLU 24 HA 0.01 0.11 0.74 -0.75 4.29 4.39 1a63A2 GLU 24 HB2 0.01 0.05 0.04 -0.04 2.09 2.14 1a63A2 GLU 24 HB3 0.00 -0.09 0.07 -0.04 1.99 1.94 1a63A2 GLU 24 HG2 0.01 -0.02 -0.12 -0.04 2.34 2.17 1a63A2 GLU 24 HG3 0.01 0.14 -0.36 -0.04 2.34 2.08 1a63A2 ASN 25 H 0.01 0.16 0.14 -0.55 8.53 8.29 1a63A2 ASN 25 HA 0.00 -0.00 0.34 -0.75 4.76 4.35 1a63A2 ASN 25 HB2 0.00 -0.02 -0.62 -0.04 2.88 2.20 1a63A2 ASN 25 HB3 0.00 0.11 0.20 -0.04 2.79 3.06 1a63A2 ASN 25 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 1a63A2 ASN 25 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 1a63A2 LEU 26 H 0.01 0.13 -0.37 -0.55 8.37 7.59 1a63A2 LEU 26 HA 0.01 0.15 0.35 -0.75 4.35 4.10 1a63A2 LEU 26 HB2 0.01 0.01 -0.00 -0.04 1.64 1.62 1a63A2 LEU 26 HB3 0.01 -0.02 -0.06 -0.04 1.64 1.53 1a63A2 LEU 26 HG 0.01 0.05 -0.23 -0.04 1.64 1.43 1a63A2 LEU 26 HD13 0.02 -0.04 -0.23 -0.04 0.93 0.64 1a63A2 LEU 26 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1a63A2 ALA 27 H 0.00 0.03 -0.32 -0.55 8.40 7.57 1a63A2 ALA 27 HA 0.00 0.04 0.31 -0.75 4.34 3.94 1a63A2 ALA 27 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1a63A2 ARG 28 H -0.00 0.14 -0.59 -0.55 8.46 7.46 1a63A2 ARG 28 HA -0.00 0.07 0.45 -0.75 4.34 4.09 1a63A2 ARG 28 HB2 -0.00 0.13 0.02 -0.04 1.90 2.00 1a63A2 ARG 28 HB3 -0.00 -0.02 0.09 -0.04 1.80 1.83 1a63A2 ARG 28 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.62 1a63A2 ARG 28 HG3 -0.00 -0.11 -0.10 -0.04 1.67 1.42 1a63A2 ARG 28 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1a63A2 ARG 28 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1a63A2 MET 29 H -0.00 0.99 -0.39 -0.55 8.47 8.52 1a63A2 MET 29 HA -0.02 0.07 0.72 -0.75 4.52 4.54 1a63A2 MET 29 HB2 -0.00 0.19 0.13 -0.04 2.15 2.42 1a63A2 MET 29 HB3 -0.01 -0.11 -0.06 -0.04 2.03 1.81 1a63A2 MET 29 HG2 -0.01 0.04 -0.17 -0.04 2.63 2.45 1a63A2 MET 29 HG3 0.00 -0.00 -0.03 -0.04 2.56 2.48 1a63A2 MET 29 HE3 -0.01 -0.02 -0.18 -0.04 2.10 1.86 1a63A2 ARG 30 H -0.03 0.10 0.16 -0.55 8.46 8.13 1a63A2 ARG 30 HA -0.02 0.19 0.67 -0.75 4.34 4.42 1a63A2 ARG 30 HB2 -0.03 0.12 0.12 -0.04 1.90 2.07 1a63A2 ARG 30 HB3 -0.06 -0.15 0.14 -0.04 1.80 1.70 1a63A2 ARG 30 HG2 -0.04 -0.15 0.02 -0.04 1.67 1.46 1a63A2 ARG 30 HG3 -0.02 0.07 0.12 -0.04 1.67 1.79 1a63A2 ARG 30 HD2 -0.02 0.05 0.04 -0.04 3.22 3.25 1a63A2 ARG 30 HD3 -0.03 0.05 0.04 -0.04 3.22 3.24 1a63A2 LYS 31 H -0.02 0.21 0.18 -0.55 8.42 8.24 1a63A2 LYS 31 HA -0.00 0.08 0.33 -0.75 4.32 3.98 1a63A2 LYS 31 HB2 -0.01 -0.00 0.22 -0.04 1.87 2.03 1a63A2 LYS 31 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.78 1a63A2 LYS 31 HG2 0.00 0.04 -0.00 -0.04 1.46 1.46 1a63A2 LYS 31 HG3 -0.00 -0.05 0.09 -0.04 1.46 1.46 1a63A2 LYS 31 HD2 0.00 -0.06 0.04 -0.04 1.69 1.63 1a63A2 LYS 31 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 1a63A2 LYS 31 HE2 0.01 -0.03 0.07 -0.04 2.99 2.99 1a63A2 LYS 31 HE3 0.00 0.19 0.05 -0.04 2.99 3.19 1a63A2 GLN 32 H -0.05 0.02 -0.38 -0.55 8.47 7.51 1a63A2 GLN 32 HA -0.06 0.11 0.42 -0.75 4.36 4.08 1a63A2 GLN 32 HB2 -0.22 0.05 0.02 -0.04 2.15 1.95 1a63A2 GLN 32 HB3 -0.08 0.01 0.08 -0.04 2.02 1.99 1a63A2 GLN 32 HG2 -0.11 0.06 0.03 -0.04 2.40 2.33 1a63A2 GLN 32 HG3 -0.11 -0.13 0.05 -0.04 2.39 2.16 1a63A2 GLN 32 HE21 -0.13 0.00 0.04 -0.04 6.97 6.84 1a63A2 GLN 32 HE22 -0.21 0.06 0.01 -0.04 7.69 7.51 1a63A2 ASP 33 H -0.15 0.12 0.01 -0.55 8.40 7.83 1a63A2 ASP 33 HA -0.32 0.08 0.43 -0.75 4.63 4.07 1a63A2 ASP 33 HB2 -0.06 0.05 0.05 -0.04 2.71 2.70 1a63A2 ASP 33 HB3 -0.15 0.00 0.13 -0.04 2.70 2.64 1a63A2 ILE 34 H -0.03 0.54 -0.30 -0.55 8.25 7.91 1a63A2 ILE 34 HA 0.04 0.01 0.30 -0.75 4.18 3.77 1a63A2 ILE 34 HB 0.01 0.07 -0.09 -0.04 1.89 1.83 1a63A2 ILE 34 HG12 0.01 -0.03 -0.14 -0.04 1.49 1.29 1a63A2 ILE 34 HG13 0.00 -0.10 -0.19 -0.04 1.21 0.88 1a63A2 ILE 34 HG23 0.02 -0.00 -0.22 -0.04 0.93 0.69 1a63A2 ILE 34 HD13 -0.00 -0.02 -0.61 -0.04 0.88 0.21 1a63A2 ILE 35 H 0.05 0.54 -0.27 -0.55 8.25 8.02 1a63A2 ILE 35 HA 0.08 -0.01 0.33 -0.75 4.18 3.83 1a63A2 ILE 35 HB 0.36 0.06 0.08 -0.04 1.89 2.35 1a63A2 ILE 35 HG12 0.05 -0.01 0.11 -0.04 1.49 1.60 1a63A2 ILE 35 HG13 0.05 -0.03 0.31 -0.04 1.21 1.50 1a63A2 ILE 35 HG23 0.09 -0.02 -0.05 -0.04 0.93 0.91 1a63A2 ILE 35 HD13 0.06 -0.04 -0.12 -0.04 0.88 0.74 1a63A2 PHE 36 H 0.42 0.42 -0.17 -0.55 8.34 8.45 1a63A2 PHE 36 HA 0.23 0.01 0.35 -0.75 4.62 4.46 1a63A2 PHE 36 HB2 0.04 0.14 0.24 -0.04 3.15 3.52 1a63A2 PHE 36 HB3 0.06 -0.04 0.04 -0.04 3.06 3.08 1a63A2 PHE 36 HD2 0.01 -0.07 0.01 -0.04 7.28 7.20 1a63A2 PHE 36 HE2 -0.06 0.01 0.02 -0.04 7.38 7.31 1a63A2 PHE 36 HZ -0.06 0.13 -0.04 -0.04 7.32 7.30 1a63A2 ALA 37 H 0.19 0.46 -0.31 -0.55 8.40 8.19 1a63A2 ALA 37 HA 0.11 0.00 0.47 -0.75 4.34 4.17 1a63A2 ALA 37 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 1a63A2 ILE 38 H 0.08 0.73 0.10 -0.55 8.25 8.61 1a63A2 ILE 38 HA 0.07 -0.04 0.35 -0.75 4.18 3.80 1a63A2 ILE 38 HB 0.01 0.04 -0.02 -0.04 1.89 1.89 1a63A2 ILE 38 HG12 0.05 -0.07 0.07 -0.04 1.49 1.50 1a63A2 ILE 38 HG13 0.06 0.09 -0.04 -0.04 1.21 1.27 1a63A2 ILE 38 HG23 0.07 -0.02 -0.02 -0.04 0.93 0.92 1a63A2 ILE 38 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 1a63A2 LEU 39 H 0.05 0.54 -0.57 -0.55 8.37 7.84 1a63A2 LEU 39 HA -0.09 0.08 0.45 -0.75 4.35 4.04 1a63A2 LEU 39 HB2 -0.06 0.14 0.15 -0.04 1.64 1.83 1a63A2 LEU 39 HB3 -0.50 -0.06 0.00 -0.04 1.64 1.04 1a63A2 LEU 39 HG -0.02 0.15 -0.01 -0.04 1.64 1.72 1a63A2 LEU 39 HD13 -0.00 -0.06 -0.15 -0.04 0.93 0.68 1a63A2 LEU 39 HD23 -0.22 -0.02 -0.09 -0.04 0.89 0.52 1a63A2 LYS 40 H 0.06 0.47 0.03 -0.55 8.42 8.43 1a63A2 LYS 40 HA 0.03 0.01 0.41 -0.75 4.32 4.02 1a63A2 LYS 40 HB2 0.09 0.16 0.31 -0.04 1.87 2.39 1a63A2 LYS 40 HB3 0.05 -0.03 0.00 -0.04 1.79 1.77 1a63A2 LYS 40 HG2 0.15 -0.00 0.05 -0.04 1.46 1.61 1a63A2 LYS 40 HG3 0.09 -0.05 0.02 -0.04 1.46 1.48 1a63A2 LYS 40 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 1a63A2 LYS 40 HD3 0.05 0.01 0.09 -0.04 1.68 1.80 1a63A2 LYS 40 HE2 0.10 0.01 -0.02 -0.04 2.99 3.05 1a63A2 LYS 40 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.95 1a63A2 GLN 41 H 0.05 0.63 -0.10 -0.55 8.47 8.50 1a63A2 GLN 41 HA 0.01 0.06 0.52 -0.75 4.36 4.19 1a63A2 GLN 41 HB2 0.01 0.04 0.03 -0.04 2.15 2.18 1a63A2 GLN 41 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 1a63A2 GLN 41 HG2 0.05 -0.04 -0.24 -0.04 2.40 2.13 1a63A2 GLN 41 HG3 0.07 0.03 0.15 -0.04 2.39 2.60 1a63A2 GLN 41 HE21 0.22 0.09 0.14 -0.04 6.97 7.38 1a63A2 GLN 41 HE22 0.26 -0.03 -0.03 -0.04 7.69 7.85 1a63A2 HIS 42 H 0.11 0.57 -0.04 -0.55 8.41 8.50 1a63A2 HIS 42 HA -0.01 0.00 0.44 -0.75 4.63 4.30 1a63A2 HIS 42 HB2 -0.03 0.36 0.24 -0.04 3.26 3.79 1a63A2 HIS 42 HB3 -0.05 0.03 0.01 -0.04 3.20 3.15 1a63A2 HIS 42 HD2 -0.01 0.00 -0.03 -0.04 6.97 6.89 1a63A2 HIS 42 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.66 1a63A2 ALA 43 H 0.03 0.51 -0.31 -0.55 8.40 8.09 1a63A2 ALA 43 HA 0.01 0.03 0.43 -0.75 4.34 4.05 1a63A2 ALA 43 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 1a63A2 LYS 44 H 0.00 0.40 -0.31 -0.55 8.42 7.96 1a63A2 LYS 44 HA -0.00 -0.04 0.39 -0.75 4.32 3.92 1a63A2 LYS 44 HB2 -0.01 0.19 0.33 -0.04 1.87 2.34 1a63A2 LYS 44 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.75 1a63A2 LYS 44 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.43 1a63A2 LYS 44 HG3 -0.00 -0.06 0.08 -0.04 1.46 1.44 1a63A2 LYS 44 HD2 0.01 0.02 0.11 -0.04 1.69 1.79 1a63A2 LYS 44 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1a63A2 LYS 44 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 1a63A2 LYS 44 HE3 0.01 -0.03 0.02 -0.04 2.99 2.96 1a63A2 SER 45 H -0.04 0.33 -0.42 -0.55 8.46 7.79 1a63A2 SER 45 HA -0.03 -0.02 0.38 -0.75 4.49 4.07 1a63A2 SER 45 HB2 -0.09 0.23 0.12 -0.04 3.95 4.17 1a63A2 SER 45 HB3 -0.07 -0.09 0.09 -0.04 3.93 3.82 1a63A2 GLY 46 H -0.00 0.66 -0.75 -0.55 8.43 7.78 1a63A2 GLY 46 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 1a63A2 GLY 46 HA3 0.00 -0.05 0.43 -0.51 4.01 3.88 1a63A2 GLU 47 H 0.04 0.20 -0.14 -0.55 8.60 8.16 1a63A2 GLU 47 HA 0.03 0.11 0.68 -0.75 4.29 4.36 1a63A2 GLU 47 HB2 0.07 -0.06 0.06 -0.04 2.09 2.12 1a63A2 GLU 47 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 1a63A2 GLU 47 HG2 0.34 -0.06 -0.04 -0.04 2.34 2.53 1a63A2 GLU 47 HG3 0.16 0.03 -0.39 -0.04 2.34 2.10 1a63A2 ASP 48 H 0.05 0.05 0.12 -0.55 8.40 8.08 1a63A2 ASP 48 HA 0.05 0.05 0.38 -0.75 4.63 4.36 1a63A2 ASP 48 HB2 0.05 -0.03 0.15 -0.04 2.71 2.83 1a63A2 ASP 48 HB3 0.06 -0.03 -0.07 -0.04 2.70 2.62 1a63A2 ILE 49 H 0.10 0.18 0.22 -0.55 8.25 8.20 1a63A2 ILE 49 HA 0.05 -0.02 0.73 -0.75 4.18 4.20 1a63A2 ILE 49 HB -0.12 0.16 0.08 -0.04 1.89 1.97 1a63A2 ILE 49 HG12 0.01 -0.10 0.28 -0.04 1.49 1.64 1a63A2 ILE 49 HG13 -0.06 -0.13 0.04 -0.04 1.21 1.02 1a63A2 ILE 49 HG23 -0.00 0.11 -0.30 -0.04 0.93 0.70 1a63A2 ILE 49 HD13 -0.09 0.02 0.02 -0.04 0.88 0.80 1a63A2 PHE 50 H -0.56 0.06 -0.45 -0.55 8.34 6.84 1a63A2 PHE 50 HA -0.05 0.09 1.07 -0.75 4.62 4.97 1a63A2 PHE 50 HB2 -0.04 0.17 0.09 -0.04 3.15 3.34 1a63A2 PHE 50 HB3 -0.04 -0.03 -0.31 -0.04 3.06 2.64 1a63A2 PHE 50 HD2 -0.04 -0.02 -0.34 -0.04 7.28 6.85 1a63A2 PHE 50 HE2 -0.04 0.03 -0.10 -0.04 7.38 7.23 1a63A2 PHE 50 HZ -0.04 0.01 -0.04 -0.04 7.32 7.21 1a63A2 GLY 51 H 0.10 0.52 0.30 -0.55 8.43 8.81 1a63A2 GLY 51 HA2 -0.07 0.03 0.96 -0.51 4.01 4.42 1a63A2 GLY 51 HA3 -0.01 0.05 0.28 -0.51 4.01 3.82 1a63A2 ASP 52 H 0.01 0.25 0.15 -0.55 8.40 8.26 1a63A2 ASP 52 HA 0.04 0.15 0.60 -0.75 4.63 4.66 1a63A2 ASP 52 HB2 0.05 0.07 0.12 -0.04 2.71 2.90 1a63A2 ASP 52 HB3 0.10 0.10 -0.28 -0.04 2.70 2.58 1a63A2 GLY 53 H 0.02 0.61 0.33 -0.55 8.43 8.84 1a63A2 GLY 53 HA2 0.01 -0.08 0.31 -0.51 4.01 3.74 1a63A2 GLY 53 HA3 0.02 0.41 0.88 -0.51 4.01 4.81 1a63A2 VAL 54 H 0.02 0.67 0.29 -0.55 8.24 8.66 1a63A2 VAL 54 HA 0.02 0.40 1.08 -0.75 4.13 4.87 1a63A2 VAL 54 HB 0.00 0.05 0.15 -0.04 2.12 2.28 1a63A2 VAL 54 HG13 0.02 -0.04 -0.22 -0.04 0.97 0.69 1a63A2 VAL 54 HG23 -0.01 0.00 -0.29 -0.04 0.95 0.62 1a63A2 LEU 55 H 0.04 0.45 0.14 -0.55 8.37 8.45 1a63A2 LEU 55 HA 0.07 0.08 0.37 -0.75 4.35 4.12 1a63A2 LEU 55 HB2 0.05 0.06 0.06 -0.04 1.64 1.76 1a63A2 LEU 55 HB3 0.05 -0.05 -0.21 -0.04 1.64 1.39 1a63A2 LEU 55 HG 0.05 -0.02 -0.17 -0.04 1.64 1.46 1a63A2 LEU 55 HD13 0.06 -0.00 -0.20 -0.04 0.93 0.74 1a63A2 LEU 55 HD23 0.08 0.02 -0.39 -0.04 0.89 0.56 1a63A2 GLU 56 H 0.08 0.37 0.20 -0.55 8.60 8.70 1a63A2 GLU 56 HA 0.02 0.01 0.87 -0.75 4.29 4.43 1a63A2 GLU 56 HB2 0.07 0.15 -0.03 -0.04 2.09 2.24 1a63A2 GLU 56 HB3 0.03 -0.12 0.16 -0.04 1.99 2.02 1a63A2 GLU 56 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 1a63A2 GLU 56 HG3 0.02 -0.06 0.17 -0.04 2.34 2.43 1a63A2 ILE 57 H -0.02 0.06 0.14 -0.55 8.25 7.88 1a63A2 ILE 57 HA -0.08 0.13 0.56 -0.75 4.18 4.04 1a63A2 ILE 57 HB -0.06 -0.01 -0.02 -0.04 1.89 1.77 1a63A2 ILE 57 HG12 -0.01 -0.14 -0.00 -0.04 1.49 1.30 1a63A2 ILE 57 HG13 -0.01 0.00 0.03 -0.04 1.21 1.19 1a63A2 ILE 57 HG23 -0.06 0.03 -0.07 -0.04 0.93 0.79 1a63A2 ILE 57 HD13 -0.00 0.03 -0.21 -0.04 0.88 0.65 1a63A2 LEU 58 H -0.28 0.46 0.28 -0.55 8.37 8.29 1a63A2 LEU 58 HA -0.26 0.17 0.95 -0.75 4.35 4.45 1a63A2 LEU 58 HB2 -1.42 0.22 0.02 -0.04 1.64 0.41 1a63A2 LEU 58 HB3 -0.79 -0.12 0.01 -0.04 1.64 0.70 1a63A2 LEU 58 HG -0.35 0.12 -0.05 -0.04 1.64 1.32 1a63A2 LEU 58 HD13 -0.50 0.01 -0.26 -0.04 0.93 0.15 1a63A2 LEU 58 HD23 -0.37 -0.01 -0.06 -0.04 0.89 0.42 1a63A2 GLN 59 H -0.13 0.23 0.12 -0.55 8.47 8.15 1a63A2 GLN 59 HA -0.06 0.07 0.36 -0.75 4.36 3.98 1a63A2 GLN 59 HB2 -0.03 0.04 -0.04 -0.04 2.15 2.08 1a63A2 GLN 59 HB3 -0.03 0.05 0.10 -0.04 2.02 2.10 1a63A2 GLN 59 HG2 -0.08 -0.08 0.15 -0.04 2.40 2.36 1a63A2 GLN 59 HG3 -0.04 0.05 0.06 -0.04 2.39 2.43 1a63A2 GLN 59 HE21 -0.07 0.01 0.10 -0.04 6.97 6.97 1a63A2 GLN 59 HE22 -0.05 0.04 0.02 -0.04 7.69 7.66 1a63A2 ASP 60 H -0.10 -0.05 -0.68 -0.55 8.40 7.03 1a63A2 ASP 60 HA 0.06 0.06 0.36 -0.75 4.63 4.35 1a63A2 ASP 60 HB2 0.30 -0.04 -0.01 -0.04 2.71 2.92 1a63A2 ASP 60 HB3 0.27 0.03 0.10 -0.04 2.70 3.07 1a63A2 GLY 61 H -0.08 0.87 -0.36 -0.55 8.43 8.32 1a63A2 GLY 61 HA2 0.00 -0.04 0.31 -0.51 4.01 3.77 1a63A2 GLY 61 HA3 0.06 0.11 0.72 -0.51 4.01 4.39 1a63A2 PHE 62 H -0.18 0.11 -0.02 -0.55 8.34 7.70 1a63A2 PHE 62 HA 0.07 0.15 0.87 -0.75 4.62 4.96 1a63A2 PHE 62 HB2 0.34 0.01 0.12 -0.04 3.15 3.58 1a63A2 PHE 62 HB3 0.14 0.04 -0.18 -0.04 3.06 3.02 1a63A2 PHE 62 HD2 0.28 0.05 -0.06 -0.04 7.28 7.51 1a63A2 PHE 62 HE2 -0.41 -0.00 -0.12 -0.04 7.38 6.81 1a63A2 PHE 62 HZ -0.46 -0.00 -0.08 -0.04 7.32 6.74 1a63A2 GLY 63 H 0.52 0.63 0.35 -0.55 8.43 9.39 1a63A2 GLY 63 HA2 -0.20 0.12 0.82 -0.51 4.01 4.24 1a63A2 GLY 63 HA3 0.06 -0.04 0.26 -0.51 4.01 3.78 1a63A2 PHE 64 H 0.19 0.54 0.34 -0.55 8.34 8.86 1a63A2 PHE 64 HA 0.17 0.30 1.20 -0.75 4.62 5.54 1a63A2 PHE 64 HB2 0.07 -0.07 0.08 -0.04 3.15 3.19 1a63A2 PHE 64 HB3 0.07 0.07 0.02 -0.04 3.06 3.18 1a63A2 PHE 64 HD2 0.25 0.05 -0.24 -0.04 7.28 7.31 1a63A2 PHE 64 HE2 -0.59 -0.00 -0.04 -0.04 7.38 6.70 1a63A2 PHE 64 HZ -1.35 0.03 -0.04 -0.04 7.32 5.92 1a63A2 LEU 65 H 0.06 0.47 0.22 -0.55 8.37 8.58 1a63A2 LEU 65 HA 0.08 0.15 0.55 -0.75 4.35 4.38 1a63A2 LEU 65 HB2 0.04 0.01 -0.14 -0.04 1.64 1.51 1a63A2 LEU 65 HB3 0.03 -0.01 -0.18 -0.04 1.64 1.44 1a63A2 LEU 65 HG 0.05 0.02 -0.35 -0.04 1.64 1.32 1a63A2 LEU 65 HD13 0.04 -0.00 -0.29 -0.04 0.93 0.63 1a63A2 LEU 65 HD23 0.03 -0.01 -0.55 -0.04 0.89 0.32 1a63A2 ARG 66 H 0.05 0.21 0.10 -0.55 8.46 8.27 1a63A2 ARG 66 HA 0.05 0.02 0.39 -0.75 4.34 4.05 1a63A2 ARG 66 HB2 0.11 0.17 -0.33 -0.04 1.90 1.80 1a63A2 ARG 66 HB3 0.06 0.15 -0.18 -0.04 1.80 1.79 1a63A2 ARG 66 HG2 0.08 0.10 -0.09 -0.04 1.67 1.72 1a63A2 ARG 66 HG3 0.03 -0.08 -0.01 -0.04 1.67 1.57 1a63A2 ARG 66 HD2 0.05 -0.04 0.11 -0.04 3.22 3.29 1a63A2 ARG 66 HD3 0.10 0.00 0.02 -0.04 3.22 3.30 1a63A2 SER 67 H 0.02 0.09 0.06 -0.55 8.46 8.09 1a63A2 SER 67 HA -0.00 0.09 0.46 -0.75 4.49 4.28 1a63A2 SER 67 HB2 -0.02 0.01 -0.04 -0.04 3.95 3.86 1a63A2 SER 67 HB3 -0.02 -0.04 0.10 -0.04 3.93 3.93 1a63A2 ALA 68 H -0.05 0.08 0.03 -0.55 8.40 7.91 1a63A2 ALA 68 HA -0.11 0.31 0.92 -0.75 4.34 4.70 1a63A2 ALA 68 HB3 -0.06 0.04 0.10 -0.04 1.41 1.45 1a63A2 ASP 69 H -0.09 0.15 0.11 -0.55 8.40 8.03 1a63A2 ASP 69 HA -0.22 0.09 0.39 -0.75 4.63 4.14 1a63A2 ASP 69 HB2 -0.04 0.01 0.21 -0.04 2.71 2.85 1a63A2 ASP 69 HB3 -0.03 0.06 0.18 -0.04 2.70 2.86 1a63A2 SER 70 H -0.19 0.59 -0.03 -0.55 8.46 8.29 1a63A2 SER 70 HA -0.01 0.24 0.89 -0.75 4.49 4.84 1a63A2 SER 70 HB2 -0.00 0.05 -0.09 -0.04 3.95 3.87 1a63A2 SER 70 HB3 -0.02 0.02 -0.11 -0.04 3.93 3.78 1a63A2 SER 71 H -0.15 -0.04 0.22 -0.55 8.46 7.95 1a63A2 SER 71 HA 0.16 0.06 0.35 -0.75 4.49 4.31 1a63A2 SER 71 HB2 0.04 -0.03 -0.78 -0.04 3.95 3.14 1a63A2 SER 71 HB3 0.08 -0.03 -0.09 -0.04 3.93 3.85 1a63A2 TYR 72 H -0.15 -0.05 0.18 -0.55 8.29 7.73 1a63A2 TYR 72 HA 0.02 0.04 0.43 -0.75 4.56 4.30 1a63A2 TYR 72 HB2 0.01 0.36 0.31 -0.04 3.06 3.70 1a63A2 TYR 72 HB3 0.01 -0.03 0.08 -0.04 2.98 3.00 1a63A2 TYR 72 HD2 0.01 0.01 -0.24 -0.04 7.15 6.90 1a63A2 TYR 72 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1a63A2 LEU 73 H 0.14 0.35 -0.54 -0.55 8.37 7.78 1a63A2 LEU 73 HA 0.07 0.07 0.51 -0.75 4.35 4.24 1a63A2 LEU 73 HB2 0.07 0.05 0.05 -0.04 1.64 1.78 1a63A2 LEU 73 HB3 0.05 -0.08 0.08 -0.04 1.64 1.65 1a63A2 LEU 73 HG 0.03 -0.03 0.05 -0.04 1.64 1.65 1a63A2 LEU 73 HD13 0.08 0.05 -0.10 -0.04 0.93 0.92 1a63A2 LEU 73 HD23 0.03 -0.00 0.02 -0.04 0.89 0.91 1a63A2 ALA 74 H 0.04 0.03 0.07 -0.55 8.40 7.99 1a63A2 ALA 74 HA 0.12 0.16 0.40 -0.75 4.34 4.26 1a63A2 ALA 74 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 1a63A2 GLY 75 H 0.21 0.26 0.15 -0.55 8.43 8.49 1a63A2 GLY 75 HA2 0.12 0.10 0.35 -0.51 4.01 4.06 1a63A2 GLY 75 HA3 0.13 0.06 0.27 -0.51 4.01 3.96 1a63A2 PRO 76 HA 0.44 0.13 0.43 -0.51 4.44 4.93 1a63A2 PRO 76 HB2 0.03 0.07 -0.03 -0.04 2.28 2.31 1a63A2 PRO 76 HB3 0.08 0.05 0.09 -0.04 2.02 2.20 1a63A2 PRO 76 HG2 0.04 -0.01 0.10 -0.04 2.03 2.11 1a63A2 PRO 76 HG3 0.03 0.06 0.08 -0.04 2.03 2.15 1a63A2 PRO 76 HD2 0.09 0.13 0.20 -0.04 3.68 4.06 1a63A2 PRO 76 HD3 0.10 0.15 0.14 -0.04 3.65 4.01 1a63A2 ASP 77 H 0.16 0.07 -0.14 -0.55 8.40 7.95 1a63A2 ASP 77 HA 0.42 0.17 0.53 -0.75 4.63 4.99 1a63A2 ASP 77 HB2 0.12 -0.05 0.02 -0.04 2.71 2.77 1a63A2 ASP 77 HB3 0.18 0.04 0.14 -0.04 2.70 3.02 1a63A2 ASP 78 H 0.27 0.19 -0.84 -0.55 8.40 7.48 1a63A2 ASP 78 HA 0.10 -0.01 0.36 -0.75 4.63 4.33 1a63A2 ASP 78 HB2 0.25 0.04 0.06 -0.04 2.71 3.02 1a63A2 ASP 78 HB3 0.17 0.28 0.27 -0.04 2.70 3.38 1a63A2 ILE 79 H -0.04 0.44 0.20 -0.55 8.25 8.30 1a63A2 ILE 79 HA -0.05 0.24 0.82 -0.75 4.18 4.44 1a63A2 ILE 79 HB -0.02 -0.19 -0.03 -0.04 1.89 1.61 1a63A2 ILE 79 HG12 0.02 -0.01 -0.44 -0.04 1.49 1.02 1a63A2 ILE 79 HG13 0.02 -0.08 -0.26 -0.04 1.21 0.85 1a63A2 ILE 79 HG23 0.00 0.03 -0.18 -0.04 0.93 0.74 1a63A2 ILE 79 HD13 0.02 0.09 -0.22 -0.04 0.88 0.72 1a63A2 TYR 80 H -0.06 0.51 0.12 -0.55 8.29 8.31 1a63A2 TYR 80 HA -0.89 0.10 0.70 -0.75 4.56 3.71 1a63A2 TYR 80 HB2 -0.27 0.00 0.04 -0.04 3.06 2.79 1a63A2 TYR 80 HB3 -0.08 0.14 0.21 -0.04 2.98 3.20 1a63A2 TYR 80 HD2 0.22 0.07 0.07 -0.04 7.15 7.47 1a63A2 TYR 80 HE2 0.06 -0.04 -0.01 -0.04 6.85 6.83 1a63A2 VAL 81 H 0.28 0.43 0.33 -0.55 8.24 8.74 1a63A2 VAL 81 HA -0.18 0.05 0.87 -0.75 4.13 4.11 1a63A2 VAL 81 HB 0.14 0.15 -0.19 -0.04 2.12 2.19 1a63A2 VAL 81 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 1a63A2 VAL 81 HG23 0.02 0.05 -0.38 -0.04 0.95 0.61 1a63A2 SER 82 H -0.27 0.16 0.12 -0.55 8.46 7.92 1a63A2 SER 82 HA -0.06 0.15 0.58 -0.75 4.49 4.41 1a63A2 SER 82 HB2 -0.10 -0.02 0.10 -0.04 3.95 3.88 1a63A2 SER 82 HB3 -0.04 -0.03 0.13 -0.04 3.93 3.94 1a63A2 PRO 83 HA 0.02 0.09 0.44 -0.51 4.44 4.48 1a63A2 PRO 83 HB2 0.01 0.00 0.07 -0.04 2.28 2.33 1a63A2 PRO 83 HB3 0.05 0.45 0.28 -0.04 2.02 2.76 1a63A2 PRO 83 HG2 0.03 -0.12 0.21 -0.04 2.03 2.10 1a63A2 PRO 83 HG3 0.07 0.17 0.18 -0.04 2.03 2.42 1a63A2 PRO 83 HD2 0.04 0.05 0.30 -0.04 3.68 4.03 1a63A2 PRO 83 HD3 0.15 0.24 0.33 -0.04 3.65 4.32 1a63A2 SER 84 H -0.02 0.20 0.01 -0.55 8.46 8.11 1a63A2 SER 84 HA -0.07 0.08 0.30 -0.75 4.49 4.05 1a63A2 SER 84 HB2 -0.04 -0.06 0.09 -0.04 3.95 3.91 1a63A2 SER 84 HB3 -0.07 0.09 -0.06 -0.04 3.93 3.85 1a63A2 GLN 85 H -0.07 -0.04 -0.79 -0.55 8.47 7.03 1a63A2 GLN 85 HA -0.20 0.08 0.29 -0.75 4.36 3.79 1a63A2 GLN 85 HB2 -0.05 0.19 0.05 -0.04 2.15 2.31 1a63A2 GLN 85 HB3 0.03 0.00 -0.11 -0.04 2.02 1.90 1a63A2 GLN 85 HG2 -0.04 -0.06 -0.05 -0.04 2.40 2.21 1a63A2 GLN 85 HG3 -0.02 -0.02 -0.03 -0.04 2.39 2.28 1a63A2 GLN 85 HE21 0.06 0.08 -0.14 -0.04 6.97 6.92 1a63A2 GLN 85 HE22 0.19 0.11 -0.13 -0.04 7.69 7.82 1a63A2 ILE 86 H -0.03 0.48 -0.03 -0.55 8.25 8.12 1a63A2 ILE 86 HA 0.04 -0.04 0.28 -0.75 4.18 3.70 1a63A2 ILE 86 HB -0.01 0.02 0.01 -0.04 1.89 1.88 1a63A2 ILE 86 HG12 0.02 -0.05 -0.12 -0.04 1.49 1.31 1a63A2 ILE 86 HG13 0.01 0.09 0.17 -0.04 1.21 1.43 1a63A2 ILE 86 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.69 1a63A2 ILE 86 HD13 0.02 -0.02 -0.28 -0.04 0.88 0.57 1a63A2 ARG 87 H -0.05 0.86 -0.05 -0.55 8.46 8.67 1a63A2 ARG 87 HA -0.04 -0.01 0.36 -0.75 4.34 3.89 1a63A2 ARG 87 HB2 -0.06 0.17 -0.08 -0.04 1.90 1.89 1a63A2 ARG 87 HB3 -0.08 0.03 -0.11 -0.04 1.80 1.60 1a63A2 ARG 87 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.54 1a63A2 ARG 87 HG3 -0.03 0.00 0.03 -0.04 1.67 1.64 1a63A2 ARG 87 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.13 1a63A2 ARG 87 HD3 -0.02 0.01 -0.07 -0.04 3.22 3.10 1a63A2 ARG 88 H -0.24 0.60 -0.30 -0.55 8.46 7.98 1a63A2 ARG 88 HA -0.26 -0.05 0.41 -0.75 4.34 3.68 1a63A2 ARG 88 HB2 -0.83 0.10 0.24 -0.04 1.90 1.37 1a63A2 ARG 88 HB3 -1.13 -0.09 0.01 -0.04 1.80 0.55 1a63A2 ARG 88 HG2 -0.24 -0.09 0.04 -0.04 1.67 1.34 1a63A2 ARG 88 HG3 -0.22 -0.03 0.11 -0.04 1.67 1.49 1a63A2 ARG 88 HD2 -0.18 -0.25 -0.59 -0.04 3.22 2.17 1a63A2 ARG 88 HD3 -0.30 -0.01 -0.12 -0.04 3.22 2.74 1a63A2 PHE 89 H -0.30 0.41 -0.26 -0.55 8.34 7.64 1a63A2 PHE 89 HA 0.01 0.21 0.92 -0.75 4.62 5.00 1a63A2 PHE 89 HB2 0.01 -0.05 -0.06 -0.04 3.15 3.01 1a63A2 PHE 89 HB3 0.02 -0.03 0.06 -0.04 3.06 3.07 1a63A2 PHE 89 HD2 0.01 0.03 -0.11 -0.04 7.28 7.16 1a63A2 PHE 89 HE2 -0.00 -0.04 -0.08 -0.04 7.38 7.23 1a63A2 PHE 89 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 1a63A2 ASN 90 H 0.00 0.31 -0.25 -0.55 8.53 8.05 1a63A2 ASN 90 HA 0.02 -0.03 0.33 -0.75 4.76 4.34 1a63A2 ASN 90 HB2 0.05 -0.03 -0.40 -0.04 2.88 2.46 1a63A2 ASN 90 HB3 0.07 0.11 0.23 -0.04 2.79 3.16 1a63A2 ASN 90 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 1a63A2 ASN 90 HD22 0.01 -0.07 0.01 -0.04 7.74 7.64 1a63A2 LEU 91 H 0.05 0.39 -0.01 -0.55 8.37 8.25 1a63A2 LEU 91 HA 0.08 0.13 0.52 -0.75 4.35 4.33 1a63A2 LEU 91 HB2 0.06 -0.07 0.02 -0.04 1.64 1.62 1a63A2 LEU 91 HB3 0.07 -0.07 -0.05 -0.04 1.64 1.54 1a63A2 LEU 91 HG 0.11 -0.07 -0.12 -0.04 1.64 1.53 1a63A2 LEU 91 HD13 0.15 0.01 -0.42 -0.04 0.93 0.63 1a63A2 LEU 91 HD23 0.23 0.02 -0.15 -0.04 0.89 0.95 1a63A2 ARG 92 H 0.05 0.16 0.11 -0.55 8.46 8.23 1a63A2 ARG 92 HA 0.02 0.14 0.68 -0.75 4.34 4.42 1a63A2 ARG 92 HB2 0.04 0.02 -0.08 -0.04 1.90 1.84 1a63A2 ARG 92 HB3 0.02 -0.02 0.04 -0.04 1.80 1.80 1a63A2 ARG 92 HG2 0.05 -0.13 -0.70 -0.04 1.67 0.85 1a63A2 ARG 92 HG3 0.03 0.00 -0.16 -0.04 1.67 1.50 1a63A2 ARG 92 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 1a63A2 ARG 92 HD3 0.02 0.08 -0.36 -0.04 3.22 2.92 1a63A2 THR 93 H 0.01 0.12 0.09 -0.55 8.28 7.95 1a63A2 THR 93 HA 0.02 0.03 0.14 -0.75 4.39 3.83 1a63A2 THR 93 HB -0.00 -0.04 0.15 -0.04 4.32 4.40 1a63A2 THR 93 HG23 0.01 0.02 -0.09 -0.04 1.22 1.13 1a63A2 GLY 94 H 0.03 0.88 0.26 -0.55 8.43 9.06 1a63A2 GLY 94 HA2 0.03 0.02 0.37 -0.51 4.01 3.92 1a63A2 GLY 94 HA3 0.03 0.05 0.50 -0.51 4.01 4.08 1a63A2 ASP 95 H 0.04 0.31 -0.65 -0.55 8.40 7.54 1a63A2 ASP 95 HA 0.05 0.05 0.45 -0.75 4.63 4.43 1a63A2 ASP 95 HB2 0.05 0.20 0.18 -0.04 2.71 3.10 1a63A2 ASP 95 HB3 0.05 -0.06 -0.02 -0.04 2.70 2.63 1a63A2 THR 96 H 0.03 0.09 0.27 -0.55 8.28 8.12 1a63A2 THR 96 HA 0.02 0.31 0.82 -0.75 4.39 4.79 1a63A2 THR 96 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 1a63A2 THR 96 HG23 -0.00 0.03 0.03 -0.04 1.22 1.23 1a63A2 ILE 97 H 0.02 0.64 0.34 -0.55 8.25 8.70 1a63A2 ILE 97 HA -0.00 0.20 0.65 -0.75 4.18 4.27 1a63A2 ILE 97 HB 0.03 -0.07 -0.15 -0.04 1.89 1.65 1a63A2 ILE 97 HG12 0.03 0.13 -0.83 -0.04 1.49 0.78 1a63A2 ILE 97 HG13 0.03 0.06 -0.59 -0.04 1.21 0.67 1a63A2 ILE 97 HG23 0.01 -0.02 0.15 -0.04 0.93 1.04 1a63A2 ILE 97 HD13 0.06 0.00 -0.14 -0.04 0.88 0.76 1a63A2 SER 98 H -0.01 0.53 0.30 -0.55 8.46 8.73 1a63A2 SER 98 HA 0.04 0.17 0.91 -0.75 4.49 4.86 1a63A2 SER 98 HB2 0.05 0.06 0.06 -0.04 3.95 4.08 1a63A2 SER 98 HB3 0.02 0.01 -0.21 -0.04 3.93 3.70 1a63A2 GLY 99 H 0.08 0.63 0.34 -0.55 8.43 8.94 1a63A2 GLY 99 HA2 -0.01 0.03 0.68 -0.51 4.01 4.20 1a63A2 GLY 99 HA3 0.01 0.15 0.50 -0.51 4.01 4.16 1a63A2 LYS 100 H 0.01 0.39 0.36 -0.55 8.42 8.62 1a63A2 LYS 100 HA 0.12 0.25 0.86 -0.75 4.32 4.79 1a63A2 LYS 100 HB2 0.03 0.07 0.18 -0.04 1.87 2.11 1a63A2 LYS 100 HB3 0.00 -0.03 0.17 -0.04 1.79 1.89 1a63A2 LYS 100 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 1a63A2 LYS 100 HG3 0.02 -0.39 -0.08 -0.04 1.46 0.97 1a63A2 LYS 100 HD2 0.01 -0.00 -0.25 -0.04 1.69 1.41 1a63A2 LYS 100 HD3 0.02 0.09 0.12 -0.04 1.68 1.87 1a63A2 LYS 100 HE2 0.02 0.00 0.07 -0.04 2.99 3.04 1a63A2 LYS 100 HE3 0.01 -0.07 0.00 -0.04 2.99 2.89 1a63A2 ILE 101 H 0.02 0.46 0.31 -0.55 8.25 8.49 1a63A2 ILE 101 HA 0.02 0.10 1.05 -0.75 4.18 4.59 1a63A2 ILE 101 HB -0.04 0.03 -0.08 -0.04 1.89 1.76 1a63A2 ILE 101 HG12 -0.02 0.00 -0.09 -0.04 1.49 1.34 1a63A2 ILE 101 HG13 -0.12 0.06 -0.07 -0.04 1.21 1.04 1a63A2 ILE 101 HG23 0.01 -0.04 -0.24 -0.04 0.93 0.62 1a63A2 ILE 101 HD13 -0.16 0.03 -0.23 -0.04 0.88 0.47 1a63A2 ARG 102 H 0.04 0.67 0.22 -0.55 8.46 8.85 1a63A2 ARG 102 HA 0.01 0.21 0.79 -0.75 4.34 4.60 1a63A2 ARG 102 HB2 0.03 -0.10 -0.34 -0.04 1.90 1.45 1a63A2 ARG 102 HB3 0.05 -0.03 -0.14 -0.04 1.80 1.63 1a63A2 ARG 102 HG2 0.02 0.08 0.13 -0.04 1.67 1.86 1a63A2 ARG 102 HG3 0.02 -0.06 -0.06 -0.04 1.67 1.53 1a63A2 ARG 102 HD2 0.05 0.08 -0.24 -0.04 3.22 3.07 1a63A2 ARG 102 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1a63A2 PRO 103 HA 0.28 0.04 0.62 -0.51 4.44 4.87 1a63A2 PRO 103 HB2 0.16 0.04 -0.10 -0.04 2.28 2.35 1a63A2 PRO 103 HB3 0.61 -0.00 -0.01 -0.04 2.02 2.58 1a63A2 PRO 103 HG2 0.09 0.05 0.11 -0.04 2.03 2.24 1a63A2 PRO 103 HG3 0.10 0.06 0.03 -0.04 2.03 2.18 1a63A2 PRO 103 HD2 0.05 0.12 0.19 -0.04 3.68 4.00 1a63A2 PRO 103 HD3 0.01 0.18 0.18 -0.04 3.65 3.98 1a63A2 PRO 104 HA 0.05 0.10 0.37 -0.51 4.44 4.45 1a63A2 PRO 104 HB2 0.05 -0.10 0.16 -0.04 2.28 2.36 1a63A2 PRO 104 HB3 0.08 0.04 0.09 -0.04 2.02 2.19 1a63A2 PRO 104 HG2 0.03 -0.00 0.11 -0.04 2.03 2.13 1a63A2 PRO 104 HG3 0.13 0.06 0.08 -0.04 2.03 2.27 1a63A2 PRO 104 HD2 0.05 0.10 0.17 -0.04 3.68 3.97 1a63A2 PRO 104 HD3 0.12 0.24 0.30 -0.04 3.65 4.28 1a63A2 LYS 105 H 0.02 0.10 0.06 -0.55 8.42 8.04 1a63A2 LYS 105 HA 0.01 0.29 0.82 -0.75 4.32 4.69 1a63A2 LYS 105 HB2 0.01 0.02 -0.00 -0.04 1.87 1.85 1a63A2 LYS 105 HB3 -0.00 -0.16 0.07 -0.04 1.79 1.65 1a63A2 LYS 105 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1a63A2 LYS 105 HG3 0.02 0.11 -0.28 -0.04 1.46 1.27 1a63A2 LYS 105 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.60 1a63A2 LYS 105 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 1a63A2 LYS 105 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1a63A2 LYS 105 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1a63A2 GLU 106 H -0.01 0.19 0.12 -0.55 8.60 8.35 1a63A2 GLU 106 HA -0.05 0.14 0.42 -0.75 4.29 4.04 1a63A2 GLU 106 HB2 -0.01 -0.03 0.16 -0.04 2.09 2.17 1a63A2 GLU 106 HB3 -0.02 0.03 0.02 -0.04 1.99 1.97 1a63A2 GLU 106 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1a63A2 GLU 106 HG3 -0.00 0.03 0.03 -0.04 2.34 2.35 1a63A2 GLY 107 H -0.02 0.03 -0.30 -0.55 8.43 7.59 1a63A2 GLY 107 HA2 -0.04 0.15 0.53 -0.51 4.01 4.14 1a63A2 GLY 107 HA3 -0.03 0.01 0.31 -0.51 4.01 3.79 1a63A2 GLU 108 H -0.08 0.29 -0.80 -0.55 8.60 7.46 1a63A2 GLU 108 HA -0.06 0.16 0.83 -0.75 4.29 4.46 1a63A2 GLU 108 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.12 1a63A2 GLU 108 HB3 -0.03 -0.07 -0.02 -0.04 1.99 1.83 1a63A2 GLU 108 HG2 -0.17 -0.01 -0.62 -0.04 2.34 1.50 1a63A2 GLU 108 HG3 -0.10 -0.03 -0.11 -0.04 2.34 2.05 1a63A2 ARG 109 H -0.15 0.14 -0.04 -0.55 8.46 7.86 1a63A2 ARG 109 HA -0.24 -0.00 0.37 -0.75 4.34 3.71 1a63A2 ARG 109 HB2 -0.16 -0.06 -0.33 -0.04 1.90 1.32 1a63A2 ARG 109 HB3 -0.28 0.22 0.18 -0.04 1.80 1.88 1a63A2 ARG 109 HG2 -0.80 -0.02 -0.04 -0.04 1.67 0.77 1a63A2 ARG 109 HG3 -0.48 -0.01 0.01 -0.04 1.67 1.15 1a63A2 ARG 109 HD2 -0.14 -0.04 -0.02 -0.04 3.22 2.98 1a63A2 ARG 109 HD3 -0.13 -0.00 -0.00 -0.04 3.22 3.04 1a63A2 TYR 110 H 0.02 0.82 -0.06 -0.55 8.29 8.52 1a63A2 TYR 110 HA -0.24 0.19 0.90 -0.75 4.56 4.66 1a63A2 TYR 110 HB2 -0.21 -0.02 0.01 -0.04 3.06 2.80 1a63A2 TYR 110 HB3 -0.20 0.02 -0.04 -0.04 2.98 2.72 1a63A2 TYR 110 HD2 0.04 0.21 0.09 -0.04 7.15 7.45 1a63A2 TYR 110 HE2 0.12 -0.05 0.00 -0.04 6.85 6.88 1a63A2 PHE 111 H -0.11 0.13 0.09 -0.55 8.34 7.90 1a63A2 PHE 111 HA -0.04 0.07 0.37 -0.75 4.62 4.27 1a63A2 PHE 111 HB2 -0.10 -0.01 0.04 -0.04 3.15 3.04 1a63A2 PHE 111 HB3 -0.06 0.03 -0.05 -0.04 3.06 2.94 1a63A2 PHE 111 HD2 -0.19 -0.01 -0.06 -0.04 7.28 6.98 1a63A2 PHE 111 HE2 -0.37 -0.00 -0.05 -0.04 7.38 6.92 1a63A2 PHE 111 HZ -0.21 0.03 -0.02 -0.04 7.32 7.08 1a63A2 ALA 112 H 0.19 0.52 0.26 -0.55 8.40 8.83 1a63A2 ALA 112 HA 0.09 0.14 1.07 -0.75 4.34 4.89 1a63A2 ALA 112 HB3 0.07 -0.00 0.06 -0.04 1.41 1.50 1a63A2 LEU 113 H -0.06 0.43 0.27 -0.55 8.37 8.47 1a63A2 LEU 113 HA 0.02 0.04 0.45 -0.75 4.35 4.10 1a63A2 LEU 113 HB2 0.02 -0.04 -0.02 -0.04 1.64 1.55 1a63A2 LEU 113 HB3 -0.02 0.03 0.19 -0.04 1.64 1.80 1a63A2 LEU 113 HG 0.04 0.07 -0.60 -0.04 1.64 1.11 1a63A2 LEU 113 HD13 0.04 -0.04 -0.22 -0.04 0.93 0.68 1a63A2 LEU 113 HD23 0.07 -0.02 -0.16 -0.04 0.89 0.74 1a63A2 LEU 114 H 0.03 0.44 0.29 -0.55 8.37 8.58 1a63A2 LEU 114 HA 0.03 0.16 0.89 -0.75 4.35 4.68 1a63A2 LEU 114 HB2 0.03 -0.02 -0.33 -0.04 1.64 1.27 1a63A2 LEU 114 HB3 0.02 -0.02 -0.19 -0.04 1.64 1.41 1a63A2 LEU 114 HG 0.03 -0.03 -0.18 -0.04 1.64 1.42 1a63A2 LEU 114 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1a63A2 LEU 114 HD23 0.02 0.01 -0.17 -0.04 0.89 0.70 1a63A2 LYS 115 H 0.02 0.30 0.26 -0.55 8.42 8.44 1a63A2 LYS 115 HA 0.03 0.25 0.97 -0.75 4.32 4.81 1a63A2 LYS 115 HB2 -0.00 0.08 0.04 -0.04 1.87 1.94 1a63A2 LYS 115 HB3 0.00 -0.04 0.09 -0.04 1.79 1.81 1a63A2 LYS 115 HG2 -0.03 -0.24 -0.07 -0.04 1.46 1.09 1a63A2 LYS 115 HG3 -0.05 0.19 -0.42 -0.04 1.46 1.13 1a63A2 LYS 115 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1a63A2 LYS 115 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.52 1a63A2 LYS 115 HE2 -0.05 0.11 -0.04 -0.04 2.99 2.98 1a63A2 LYS 115 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1a63A2 VAL 116 H -0.10 0.19 0.11 -0.55 8.24 7.89 1a63A2 VAL 116 HA -0.07 0.07 0.78 -0.75 4.13 4.15 1a63A2 VAL 116 HB -0.60 0.03 0.07 -0.04 2.12 1.58 1a63A2 VAL 116 HG13 -0.25 0.02 -0.22 -0.04 0.97 0.48 1a63A2 VAL 116 HG23 -0.15 -0.01 -0.15 -0.04 0.95 0.59 1a63A2 ASN 117 H -0.07 0.54 0.52 -0.55 8.53 8.98 1a63A2 ASN 117 HA -0.10 0.25 0.84 -0.75 4.76 5.00 1a63A2 ASN 117 HB2 -0.07 0.01 -0.02 -0.04 2.88 2.76 1a63A2 ASN 117 HB3 -0.10 -0.03 0.01 -0.04 2.79 2.64 1a63A2 ASN 117 HD21 -0.17 -0.01 -0.17 -0.04 7.03 6.65 1a63A2 ASN 117 HD22 -0.11 -0.03 -0.20 -0.04 7.74 7.36 1a63A2 GLU 118 H -0.06 0.35 0.37 -0.55 8.60 8.71 1a63A2 GLU 118 HA -0.07 0.24 0.72 -0.75 4.29 4.43 1a63A2 GLU 118 HB2 -0.04 -0.12 -0.01 -0.04 2.09 1.88 1a63A2 GLU 118 HB3 -0.05 0.03 -0.01 -0.04 1.99 1.91 1a63A2 GLU 118 HG2 -0.07 -0.05 -0.86 -0.04 2.34 1.33 1a63A2 GLU 118 HG3 -0.05 -0.05 -0.14 -0.04 2.34 2.05 1a63A2 VAL 119 H -0.06 0.33 0.12 -0.55 8.24 8.08 1a63A2 VAL 119 HA -0.00 0.17 0.83 -0.75 4.13 4.37 1a63A2 VAL 119 HB -0.00 -0.04 -0.04 -0.04 2.12 1.99 1a63A2 VAL 119 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.91 1a63A2 VAL 119 HG23 -0.09 0.05 -0.49 -0.04 0.95 0.39 1a63A2 ASN 120 H 0.03 0.32 0.23 -0.55 8.53 8.57 1a63A2 ASN 120 HA -0.03 0.01 0.44 -0.75 4.76 4.42 1a63A2 ASN 120 HB2 0.07 -0.12 0.26 -0.04 2.88 3.06 1a63A2 ASN 120 HB3 0.17 0.10 0.01 -0.04 2.79 3.02 1a63A2 ASN 120 HD21 -0.02 0.07 0.26 -0.04 7.03 7.29 1a63A2 ASN 120 HD22 0.04 0.00 0.11 -0.04 7.74 7.85 1a63A2 PHE 121 H 0.11 -0.06 -0.81 -0.55 8.34 7.03 1a63A2 PHE 121 HA -0.00 0.12 0.65 -0.75 4.62 4.63 1a63A2 PHE 121 HB2 0.01 -0.10 -0.24 -0.04 3.15 2.78 1a63A2 PHE 121 HB3 0.01 0.00 0.20 -0.04 3.06 3.23 1a63A2 PHE 121 HD2 0.00 -0.06 -0.05 -0.04 7.28 7.14 1a63A2 PHE 121 HE2 0.00 -0.05 0.03 -0.04 7.38 7.32 1a63A2 PHE 121 HZ 0.00 -0.05 0.03 -0.04 7.32 7.26 1a63A2 ASP 122 H -0.01 0.42 0.17 -0.55 8.40 8.43 1a63A2 ASP 122 HA 0.07 0.13 0.71 -0.75 4.63 4.79 1a63A2 ASP 122 HB2 0.04 -0.17 -0.26 -0.04 2.71 2.28 1a63A2 ASP 122 HB3 -0.04 0.13 -0.06 -0.04 2.70 2.69 1a63A2 LYS 123 H -0.01 0.12 0.15 -0.55 8.42 8.13 1a63A2 LYS 123 HA -0.04 0.13 0.57 -0.75 4.32 4.22 1a63A2 LYS 123 HB2 -0.03 0.04 0.00 -0.04 1.87 1.84 1a63A2 LYS 123 HB3 -0.03 0.01 0.03 -0.04 1.79 1.76 1a63A2 LYS 123 HG2 0.01 -0.03 0.07 -0.04 1.46 1.46 1a63A2 LYS 123 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 1a63A2 LYS 123 HD2 -0.01 0.02 -0.23 -0.04 1.69 1.43 1a63A2 LYS 123 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1a63A2 LYS 123 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1a63A2 LYS 123 HE3 -0.03 0.07 0.07 -0.04 2.99 3.06 1a63A2 PRO 124 HA -0.10 0.18 0.29 -0.51 4.44 4.30 1a63A2 PRO 124 HB2 -0.07 -0.09 0.31 -0.04 2.28 2.38 1a63A2 PRO 124 HB3 -0.07 0.17 0.32 -0.04 2.02 2.40 1a63A2 PRO 124 HG2 -0.05 -0.03 0.03 -0.04 2.03 1.94 1a63A2 PRO 124 HG3 -0.05 -0.01 0.12 -0.04 2.03 2.04 1a63A2 PRO 124 HD2 -0.04 0.03 0.14 -0.04 3.68 3.76 1a63A2 PRO 124 HD3 -0.05 0.14 0.24 -0.04 3.65 3.94 1a63A2 GLU 125 H -0.10 0.23 -0.98 -0.55 8.60 7.20 1a63A2 GLU 125 HA -0.10 0.11 0.37 -0.75 4.29 3.92 1a63A2 GLU 125 HB2 -0.06 0.30 -0.34 -0.04 2.09 1.95 1a63A2 GLU 125 HB3 -0.04 -0.05 -0.11 -0.04 1.99 1.75 1a63A2 GLU 125 HG2 -0.03 -0.04 -0.00 -0.04 2.34 2.24 1a63A2 GLU 125 HG3 -0.04 0.01 0.10 -0.04 2.34 2.38 1a63A2 ASN 126 H -0.03 0.14 -0.04 -0.55 8.53 8.05 1a63A2 ASN 126 HA -0.00 0.02 0.37 -0.75 4.76 4.39 1a63A2 ASN 126 HB2 -0.01 0.01 -0.63 -0.04 2.88 2.21 1a63A2 ASN 126 HB3 0.05 -0.08 0.11 -0.04 2.79 2.82 1a63A2 ASN 126 HD21 0.14 0.01 0.06 -0.04 7.03 7.21 1a63A2 ASN 126 HD22 0.15 -0.05 0.02 -0.04 7.74 7.82 1a63A2 ALA 127 H 0.02 0.30 0.14 -0.55 8.40 8.31 1a63A2 ALA 127 HA 0.01 0.07 0.39 -0.75 4.34 4.05 1a63A2 ALA 127 HB3 0.02 0.05 -0.19 -0.04 1.41 1.24 1a63A2 ARG 128 H 0.01 0.19 0.04 -0.55 8.46 8.15 1a63A2 ARG 128 HA 0.02 0.07 0.67 -0.75 4.34 4.35 1a63A2 ARG 128 HB2 0.01 0.06 0.07 -0.04 1.90 2.00 1a63A2 ARG 128 HB3 0.01 0.02 -0.37 -0.04 1.80 1.43 1a63A2 ARG 128 HG2 0.01 -0.08 0.17 -0.04 1.67 1.73 1a63A2 ARG 128 HG3 0.01 0.08 -0.03 -0.04 1.67 1.69 1a63A2 ARG 128 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1a63A2 ARG 128 HD3 0.00 0.03 -0.06 -0.04 3.22 3.15 1a63A2 ASN 129 H 0.02 0.10 0.09 -0.55 8.53 8.19 1a63A2 ASN 129 HA 0.01 0.01 0.41 -0.75 4.76 4.44 1a63A2 ASN 129 HB2 0.01 -0.03 0.14 -0.04 2.88 2.96 1a63A2 ASN 129 HB3 0.01 0.11 -0.04 -0.04 2.79 2.83 1a63A2 ASN 129 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 1a63A2 ASN 129 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 1a63A2 LYS 130 H 0.01 0.06 0.08 -0.55 8.42 8.02 1a63A2 LYS 130 HA 0.01 0.27 0.72 -0.75 4.32 4.57 1a63A2 LYS 130 HB2 0.00 -0.02 0.08 -0.04 1.87 1.90 1a63A2 LYS 130 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 1a63A2 LYS 130 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 1a63A2 LYS 130 HG3 0.01 0.21 -0.56 -0.04 1.46 1.07 1a63A2 LYS 130 HD2 0.01 -0.15 0.10 -0.04 1.69 1.61 1a63A2 LYS 130 HD3 0.00 -0.01 0.05 -0.04 1.68 1.69 1a63A2 LYS 130 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1a63A2 LYS 130 HE3 0.01 0.07 0.01 -0.04 2.99 3.03