============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 3 1.000 2.485 24.584 -8.759 -99.200 -91.000 TYR 19 0.840 7.373 -0.668 2.717 -99.200 -91.000 PHE 31 1.000 -12.858 -2.580 6.760 -99.200 -91.000 TYR 32 0.840 -12.359 -9.562 10.152 -99.200 -91.000 TYR 37 0.840 -15.468 -7.435 -2.852 -99.200 -91.000 TYR 88 0.840 12.120 9.435 2.548 -99.200 -91.000 PHE 91 1.000 7.175 7.873 1.595 -99.200 -91.000 PHE 98 1.000 -6.614 -3.225 -1.257 -99.200 -91.000 HIS 101 0.900 -3.804 -10.303 1.080 -99.200 -91.000 HIS 102 0.900 1.931 -12.200 -2.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s62A12 ALA 1 HA -0.02 -0.08 0.22 -0.75 4.34 3.70 1s62A12 ALA 1 HB3 -0.03 -0.00 -0.00 -0.04 1.41 1.34 1s62A12 GLU 2 H -0.05 0.14 0.11 -0.55 8.60 8.25 1s62A12 GLU 2 HA 0.11 0.19 0.95 -0.75 4.29 4.79 1s62A12 GLU 2 HB2 -0.01 0.03 -0.05 -0.04 2.09 2.02 1s62A12 GLU 2 HB3 0.04 -0.11 0.02 -0.04 1.99 1.90 1s62A12 GLU 2 HG2 0.03 0.01 -0.05 -0.04 2.34 2.29 1s62A12 GLU 2 HG3 0.01 0.01 -0.24 -0.04 2.34 2.08 1s62A12 PHE 3 H 0.24 0.02 0.19 -0.55 8.34 8.24 1s62A12 PHE 3 HA -0.01 0.24 0.90 -0.75 4.62 5.00 1s62A12 PHE 3 HB2 -0.00 -0.02 0.13 -0.04 3.15 3.22 1s62A12 PHE 3 HB3 -0.01 -0.01 -0.03 -0.04 3.06 2.97 1s62A12 PHE 3 HD2 -0.01 -0.04 -0.10 -0.04 7.28 7.10 1s62A12 PHE 3 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 1s62A12 PHE 3 HZ -0.00 -0.00 -0.04 -0.04 7.32 7.23 1s62A12 GLY 4 H 0.15 -0.05 0.17 -0.55 8.43 8.15 1s62A12 GLY 4 HA2 0.05 0.05 0.34 -0.51 4.01 3.94 1s62A12 GLY 4 HA3 0.05 0.10 0.45 -0.51 4.01 4.10 1s62A12 ASN 5 H 0.03 0.21 0.03 -0.55 8.53 8.26 1s62A12 ASN 5 HA 0.04 0.16 0.91 -0.75 4.76 5.12 1s62A12 ASN 5 HB2 0.03 -0.05 -0.01 -0.04 2.88 2.80 1s62A12 ASN 5 HB3 0.03 0.06 0.20 -0.04 2.79 3.04 1s62A12 ASN 5 HD21 0.02 -0.01 -0.10 -0.04 7.03 6.89 1s62A12 ASN 5 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1s62A12 THR 6 H 0.07 0.22 -0.22 -0.55 8.28 7.80 1s62A12 THR 6 HA 0.01 0.12 0.41 -0.75 4.39 4.17 1s62A12 THR 6 HB 0.04 -0.09 -0.05 -0.04 4.32 4.18 1s62A12 THR 6 HG23 -0.01 0.03 0.03 -0.04 1.22 1.22 1s62A12 LYS 7 H 0.04 0.01 -0.11 -0.55 8.42 7.81 1s62A12 LYS 7 HA 0.03 -0.01 0.26 -0.75 4.32 3.85 1s62A12 LYS 7 HB2 0.03 -0.03 -0.25 -0.04 1.87 1.57 1s62A12 LYS 7 HB3 0.03 0.17 0.11 -0.04 1.79 2.06 1s62A12 LYS 7 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 1s62A12 LYS 7 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 1s62A12 LYS 7 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1s62A12 LYS 7 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 1s62A12 LYS 7 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1s62A12 LYS 7 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1s62A12 ASN 8 H 0.03 -0.02 -0.06 -0.55 8.53 7.94 1s62A12 ASN 8 HA 0.02 0.07 0.32 -0.75 4.76 4.41 1s62A12 ASN 8 HB2 0.03 -0.01 0.05 -0.04 2.88 2.91 1s62A12 ASN 8 HB3 0.03 -0.05 0.12 -0.04 2.79 2.84 1s62A12 ASN 8 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 1s62A12 ASN 8 HD22 0.02 0.02 -0.05 -0.04 7.74 7.69 1s62A12 ASN 9 H 0.02 0.12 0.09 -0.55 8.53 8.22 1s62A12 ASN 9 HA 0.02 0.11 0.72 -0.75 4.76 4.86 1s62A12 ASN 9 HB2 0.02 0.09 -0.21 -0.04 2.88 2.75 1s62A12 ASN 9 HB3 0.03 -0.17 0.20 -0.04 2.79 2.81 1s62A12 ASN 9 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 1s62A12 ASN 9 HD22 0.02 -0.07 -0.07 -0.04 7.74 7.58 1s62A12 GLY 10 H 0.03 0.13 0.14 -0.55 8.43 8.18 1s62A12 GLY 10 HA2 0.04 0.13 0.40 -0.51 4.01 4.07 1s62A12 GLY 10 HA3 0.03 0.17 0.60 -0.51 4.01 4.30 1s62A12 ALA 11 H 0.04 0.09 0.02 -0.55 8.40 8.00 1s62A12 ALA 11 HA 0.02 0.18 0.69 -0.75 4.34 4.47 1s62A12 ALA 11 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1s62A12 SER 12 H 0.02 0.08 0.12 -0.55 8.46 8.13 1s62A12 SER 12 HA 0.02 0.22 0.50 -0.75 4.49 4.48 1s62A12 SER 12 HB2 0.01 -0.07 -0.00 -0.04 3.95 3.85 1s62A12 SER 12 HB3 0.01 0.09 0.08 -0.04 3.93 4.07 1s62A12 GLY 13 H 0.02 0.04 -0.08 -0.55 8.43 7.86 1s62A12 GLY 13 HA2 0.03 0.10 0.23 -0.51 4.01 3.86 1s62A12 GLY 13 HA3 0.02 0.15 0.47 -0.51 4.01 4.14 1s62A12 ALA 14 H 0.02 0.28 0.05 -0.55 8.40 8.20 1s62A12 ALA 14 HA 0.01 0.14 0.41 -0.75 4.34 4.15 1s62A12 ALA 14 HB3 0.00 0.08 0.08 -0.04 1.41 1.53 1s62A12 ASP 15 H -0.00 0.32 0.41 -0.55 8.40 8.59 1s62A12 ASP 15 HA 0.01 0.14 0.56 -0.75 4.63 4.58 1s62A12 ASP 15 HB2 -0.02 0.02 0.19 -0.04 2.71 2.86 1s62A12 ASP 15 HB3 -0.05 -0.02 0.03 -0.04 2.70 2.62 1s62A12 ILE 16 H 0.01 0.39 -0.56 -0.55 8.25 7.55 1s62A12 ILE 16 HA 0.05 0.10 0.39 -0.75 4.18 3.96 1s62A12 ILE 16 HB 0.04 -0.08 -0.09 -0.04 1.89 1.71 1s62A12 ILE 16 HG12 0.00 0.16 0.03 -0.04 1.49 1.64 1s62A12 ILE 16 HG13 0.03 0.11 -0.12 -0.04 1.21 1.19 1s62A12 ILE 16 HG23 0.08 0.03 -0.03 -0.04 0.93 0.96 1s62A12 ILE 16 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.62 1s62A12 ASN 17 H 0.04 0.18 -0.59 -0.55 8.53 7.62 1s62A12 ASN 17 HA 0.06 0.11 0.33 -0.75 4.76 4.50 1s62A12 ASN 17 HB2 0.03 -0.04 0.07 -0.04 2.88 2.90 1s62A12 ASN 17 HB3 0.04 0.07 0.08 -0.04 2.79 2.94 1s62A12 ASN 17 HD21 0.02 0.00 -0.10 -0.04 7.03 6.91 1s62A12 ASN 17 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.66 1s62A12 ASN 18 H 0.07 0.20 -0.23 -0.55 8.53 8.02 1s62A12 ASN 18 HA 0.10 0.09 0.42 -0.75 4.76 4.61 1s62A12 ASN 18 HB2 0.07 0.00 0.11 -0.04 2.88 3.02 1s62A12 ASN 18 HB3 0.11 0.07 0.10 -0.04 2.79 3.03 1s62A12 ASN 18 HD21 0.06 -0.02 0.03 -0.04 7.03 7.06 1s62A12 ASN 18 HD22 0.06 0.04 0.01 -0.04 7.74 7.81 1s62A12 TYR 19 H 0.20 0.23 -0.20 -0.55 8.29 7.98 1s62A12 TYR 19 HA 0.01 0.08 0.41 -0.75 4.56 4.31 1s62A12 TYR 19 HB2 0.00 0.01 0.16 -0.04 3.06 3.19 1s62A12 TYR 19 HB3 0.01 0.08 0.02 -0.04 2.98 3.04 1s62A12 TYR 19 HD2 -0.00 -0.02 -0.02 -0.04 7.15 7.06 1s62A12 TYR 19 HE2 -0.02 0.07 -0.05 -0.04 6.85 6.81 1s62A12 ALA 20 H 0.14 0.70 -0.13 -0.55 8.40 8.57 1s62A12 ALA 20 HA 0.07 0.03 0.40 -0.75 4.34 4.10 1s62A12 ALA 20 HB3 0.07 0.05 0.09 -0.04 1.41 1.59 1s62A12 GLY 21 H 0.08 0.51 -0.21 -0.55 8.43 8.26 1s62A12 GLY 21 HA2 0.04 -0.00 0.45 -0.51 4.01 3.98 1s62A12 GLY 21 HA3 0.11 0.06 0.34 -0.51 4.01 4.00 1s62A12 GLN 22 H -0.01 0.60 -0.11 -0.55 8.47 8.40 1s62A12 GLN 22 HA -0.10 0.02 0.46 -0.75 4.36 3.99 1s62A12 GLN 22 HB2 -0.08 -0.03 0.10 -0.04 2.15 2.09 1s62A12 GLN 22 HB3 -0.05 0.14 0.17 -0.04 2.02 2.24 1s62A12 GLN 22 HG2 -0.39 -0.05 0.11 -0.04 2.40 2.03 1s62A12 GLN 22 HG3 -0.25 0.09 -0.31 -0.04 2.39 1.88 1s62A12 GLN 22 HE21 -0.10 -0.05 -0.01 -0.04 6.97 6.77 1s62A12 GLN 22 HE22 -0.08 0.01 0.00 -0.04 7.69 7.58 1s62A12 ILE 23 H -0.10 0.64 -0.13 -0.55 8.25 8.12 1s62A12 ILE 23 HA -0.09 0.05 0.42 -0.75 4.18 3.81 1s62A12 ILE 23 HB -0.00 0.07 0.18 -0.04 1.89 2.10 1s62A12 ILE 23 HG12 -0.12 -0.00 -0.00 -0.04 1.49 1.33 1s62A12 ILE 23 HG13 -0.28 0.07 0.06 -0.04 1.21 1.01 1s62A12 ILE 23 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.74 1s62A12 ILE 23 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.74 1s62A12 LYS 24 H -0.01 0.65 -0.05 -0.55 8.42 8.45 1s62A12 LYS 24 HA 0.22 0.02 0.38 -0.75 4.32 4.19 1s62A12 LYS 24 HB2 -0.05 0.08 0.20 -0.04 1.87 2.07 1s62A12 LYS 24 HB3 -0.16 -0.06 0.12 -0.04 1.79 1.65 1s62A12 LYS 24 HG2 -0.03 -0.08 0.09 -0.04 1.46 1.39 1s62A12 LYS 24 HG3 0.04 0.11 0.12 -0.04 1.46 1.70 1s62A12 LYS 24 HD2 -0.15 -0.01 0.06 -0.04 1.69 1.55 1s62A12 LYS 24 HD3 -0.18 -0.04 0.20 -0.04 1.68 1.62 1s62A12 LYS 24 HE2 0.02 0.13 -0.12 -0.04 2.99 2.98 1s62A12 LYS 24 HE3 0.01 -0.10 -0.09 -0.04 2.99 2.76 1s62A12 SER 25 H -0.16 0.29 -0.61 -0.55 8.46 7.43 1s62A12 SER 25 HA -0.93 0.03 0.53 -0.75 4.49 3.36 1s62A12 SER 25 HB2 -0.19 0.14 0.17 -0.04 3.95 4.03 1s62A12 SER 25 HB3 -0.27 -0.05 0.02 -0.04 3.93 3.59 1s62A12 ALA 26 H -0.11 0.63 0.01 -0.55 8.40 8.38 1s62A12 ALA 26 HA -0.05 0.01 0.36 -0.75 4.34 3.90 1s62A12 ALA 26 HB3 -0.05 0.05 0.06 -0.04 1.41 1.43 1s62A12 ILE 27 H -0.01 0.55 -0.30 -0.55 8.25 7.94 1s62A12 ILE 27 HA -0.01 0.09 0.27 -0.75 4.18 3.77 1s62A12 ILE 27 HB 0.22 0.09 0.07 -0.04 1.89 2.22 1s62A12 ILE 27 HG12 -0.04 -0.02 -0.08 -0.04 1.49 1.31 1s62A12 ILE 27 HG13 0.04 0.28 -0.02 -0.04 1.21 1.48 1s62A12 ILE 27 HG23 -0.13 0.01 -0.06 -0.04 0.93 0.70 1s62A12 ILE 27 HD13 -0.09 -0.02 -0.06 -0.04 0.88 0.67 1s62A12 GLU 28 H 0.01 0.38 -0.29 -0.55 8.60 8.16 1s62A12 GLU 28 HA 0.14 0.02 0.34 -0.75 4.29 4.04 1s62A12 GLU 28 HB2 0.11 0.15 0.14 -0.04 2.09 2.44 1s62A12 GLU 28 HB3 0.03 0.10 0.01 -0.04 1.99 2.09 1s62A12 GLU 28 HG2 0.17 0.03 0.14 -0.04 2.34 2.64 1s62A12 GLU 28 HG3 0.27 -0.01 -0.01 -0.04 2.34 2.55 1s62A12 SER 29 H 0.01 0.37 -0.58 -0.55 8.46 7.70 1s62A12 SER 29 HA 0.08 -0.02 0.34 -0.75 4.49 4.15 1s62A12 SER 29 HB2 0.02 0.18 0.07 -0.04 3.95 4.18 1s62A12 SER 29 HB3 0.02 -0.08 0.10 -0.04 3.93 3.93 1s62A12 LYS 30 H 0.10 0.24 -0.74 -0.55 8.42 7.47 1s62A12 LYS 30 HA 0.13 0.15 0.84 -0.75 4.32 4.69 1s62A12 LYS 30 HB2 0.10 0.14 0.14 -0.04 1.87 2.21 1s62A12 LYS 30 HB3 0.26 -0.06 0.03 -0.04 1.79 1.98 1s62A12 LYS 30 HG2 0.08 -0.02 -0.04 -0.04 1.46 1.44 1s62A12 LYS 30 HG3 0.09 -0.04 0.03 -0.04 1.46 1.51 1s62A12 LYS 30 HD2 0.06 -0.02 -0.37 -0.04 1.69 1.32 1s62A12 LYS 30 HD3 0.04 0.02 -0.22 -0.04 1.68 1.48 1s62A12 LYS 30 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.86 1s62A12 LYS 30 HE3 0.04 0.08 -0.11 -0.04 2.99 2.96 1s62A12 PHE 31 H 0.22 0.41 0.06 -0.55 8.34 8.47 1s62A12 PHE 31 HA -0.34 0.22 0.90 -0.75 4.62 4.64 1s62A12 PHE 31 HB2 -0.08 0.14 0.18 -0.04 3.15 3.35 1s62A12 PHE 31 HB3 -0.13 -0.25 0.18 -0.04 3.06 2.82 1s62A12 PHE 31 HD2 -0.10 -0.08 -0.17 -0.04 7.28 6.88 1s62A12 PHE 31 HE2 -0.07 0.00 -0.12 -0.04 7.38 7.16 1s62A12 PHE 31 HZ -0.06 -0.01 -0.08 -0.04 7.32 7.13 1s62A12 TYR 32 H -0.42 0.33 -0.28 -0.55 8.29 7.37 1s62A12 TYR 32 HA 0.05 0.15 0.46 -0.75 4.56 4.47 1s62A12 TYR 32 HB2 -0.00 -0.03 -0.01 -0.04 3.06 2.97 1s62A12 TYR 32 HB3 0.01 0.09 0.06 -0.04 2.98 3.10 1s62A12 TYR 32 HD2 -0.03 0.06 -0.04 -0.04 7.15 7.11 1s62A12 TYR 32 HE2 -0.07 0.01 0.05 -0.04 6.85 6.80 1s62A12 ASP 33 H 0.12 0.19 0.27 -0.55 8.40 8.43 1s62A12 ASP 33 HA 0.02 0.03 0.38 -0.75 4.63 4.30 1s62A12 ASP 33 HB2 0.08 -0.06 -0.19 -0.04 2.71 2.50 1s62A12 ASP 33 HB3 0.03 0.11 0.11 -0.04 2.70 2.91 1s62A12 ALA 34 H -0.02 0.24 -1.22 -0.55 8.40 6.86 1s62A12 ALA 34 HA -0.14 0.12 0.51 -0.75 4.34 4.08 1s62A12 ALA 34 HB3 0.04 -0.01 -0.09 -0.04 1.41 1.31 1s62A12 SER 35 H 0.10 0.52 0.09 -0.55 8.46 8.63 1s62A12 SER 35 HA 0.10 0.09 0.41 -0.75 4.49 4.33 1s62A12 SER 35 HB2 0.31 -0.02 -0.13 -0.04 3.95 4.06 1s62A12 SER 35 HB3 0.24 -0.03 -0.10 -0.04 3.93 4.00 1s62A12 SER 36 H 0.04 -0.00 -0.47 -0.55 8.46 7.48 1s62A12 SER 36 HA 0.07 0.02 0.61 -0.75 4.49 4.44 1s62A12 SER 36 HB2 0.04 -0.15 0.15 -0.04 3.95 3.96 1s62A12 SER 36 HB3 -0.02 0.09 0.15 -0.04 3.93 4.12 1s62A12 TYR 37 H 0.16 0.22 -0.02 -0.55 8.29 8.10 1s62A12 TYR 37 HA 0.04 0.24 0.68 -0.75 4.56 4.76 1s62A12 TYR 37 HB2 0.07 0.03 0.02 -0.04 3.06 3.14 1s62A12 TYR 37 HB3 0.04 -0.31 0.18 -0.04 2.98 2.84 1s62A12 TYR 37 HD2 0.05 -0.02 -0.04 -0.04 7.15 7.10 1s62A12 TYR 37 HE2 0.04 -0.05 -0.14 -0.04 6.85 6.66 1s62A12 ALA 38 H 0.20 0.22 0.11 -0.55 8.40 8.39 1s62A12 ALA 38 HA 0.05 0.08 0.59 -0.75 4.34 4.30 1s62A12 ALA 38 HB3 0.05 0.05 -0.06 -0.04 1.41 1.41 1s62A12 GLY 39 H 0.02 0.18 0.14 -0.55 8.43 8.22 1s62A12 GLY 39 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 1s62A12 GLY 39 HA3 0.00 0.08 0.42 -0.51 4.01 4.00 1s62A12 LYS 40 H 0.02 0.16 -0.08 -0.55 8.42 7.97 1s62A12 LYS 40 HA 0.01 0.14 0.67 -0.75 4.32 4.39 1s62A12 LYS 40 HB2 0.03 -0.05 -0.20 -0.04 1.87 1.61 1s62A12 LYS 40 HB3 0.05 -0.05 -0.14 -0.04 1.79 1.60 1s62A12 LYS 40 HG2 -0.04 -0.11 -0.01 -0.04 1.46 1.25 1s62A12 LYS 40 HG3 -0.04 0.26 0.13 -0.04 1.46 1.77 1s62A12 LYS 40 HD2 -0.12 0.06 -0.14 -0.04 1.69 1.45 1s62A12 LYS 40 HD3 -0.26 -0.14 -0.03 -0.04 1.68 1.21 1s62A12 LYS 40 HE2 -0.08 0.17 0.04 -0.04 2.99 3.07 1s62A12 LYS 40 HE3 -0.20 -0.00 0.02 -0.04 2.99 2.77 1s62A12 THR 41 H 0.02 0.21 0.04 -0.55 8.28 8.00 1s62A12 THR 41 HA 0.05 0.27 0.94 -0.75 4.39 4.89 1s62A12 THR 41 HB 0.02 0.00 0.12 -0.04 4.32 4.43 1s62A12 THR 41 HG23 0.03 0.01 -0.13 -0.04 1.22 1.08 1s62A12 CYS 42 H 0.12 0.93 0.25 -0.55 8.50 9.25 1s62A12 CYS 42 HA 0.06 0.07 1.05 -0.75 4.58 5.00 1s62A12 CYS 42 HB2 0.22 0.17 0.05 -0.04 2.97 3.37 1s62A12 CYS 42 HB3 0.11 0.01 -0.05 -0.04 2.97 3.00 1s62A12 THR 43 H 0.04 0.84 0.34 -0.55 8.28 8.95 1s62A12 THR 43 HA 0.05 0.17 0.67 -0.75 4.39 4.53 1s62A12 THR 43 HB 0.02 -0.13 0.29 -0.04 4.32 4.45 1s62A12 THR 43 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 1s62A12 LEU 44 H 0.05 0.71 0.29 -0.55 8.37 8.88 1s62A12 LEU 44 HA -0.01 -0.02 0.65 -0.75 4.35 4.22 1s62A12 LEU 44 HB2 0.01 0.01 0.15 -0.04 1.64 1.77 1s62A12 LEU 44 HB3 -0.04 0.04 -0.13 -0.04 1.64 1.46 1s62A12 LEU 44 HG 0.02 0.10 -0.03 -0.04 1.64 1.69 1s62A12 LEU 44 HD13 -0.21 -0.00 -0.14 -0.04 0.93 0.54 1s62A12 LEU 44 HD23 -0.09 -0.03 -0.17 -0.04 0.89 0.57 1s62A12 ARG 45 H -0.01 0.52 0.40 -0.55 8.46 8.81 1s62A12 ARG 45 HA -0.00 0.01 0.58 -0.75 4.34 4.17 1s62A12 ARG 45 HB2 -0.01 0.02 0.08 -0.04 1.90 1.94 1s62A12 ARG 45 HB3 -0.01 0.05 0.22 -0.04 1.80 2.02 1s62A12 ARG 45 HG2 -0.02 -0.00 -0.03 -0.04 1.67 1.58 1s62A12 ARG 45 HG3 -0.03 -0.15 -0.05 -0.04 1.67 1.40 1s62A12 ARG 45 HD2 -0.03 0.03 -0.29 -0.04 3.22 2.89 1s62A12 ARG 45 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.10 1s62A12 ILE 46 H -0.01 0.17 0.21 -0.55 8.25 8.07 1s62A12 ILE 46 HA -0.03 0.37 1.04 -0.75 4.18 4.80 1s62A12 ILE 46 HB -0.01 0.01 -0.13 -0.04 1.89 1.73 1s62A12 ILE 46 HG12 0.02 -0.05 0.14 -0.04 1.49 1.56 1s62A12 ILE 46 HG13 0.01 0.02 0.25 -0.04 1.21 1.46 1s62A12 ILE 46 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.69 1s62A12 ILE 46 HD13 0.05 0.02 0.00 -0.04 0.88 0.91 1s62A12 LYS 47 H -0.05 0.75 0.20 -0.55 8.42 8.76 1s62A12 LYS 47 HA -0.10 0.23 0.80 -0.75 4.32 4.50 1s62A12 LYS 47 HB2 -0.07 -0.17 0.25 -0.04 1.87 1.84 1s62A12 LYS 47 HB3 -0.10 0.08 0.04 -0.04 1.79 1.77 1s62A12 LYS 47 HG2 -0.06 0.06 -0.23 -0.04 1.46 1.18 1s62A12 LYS 47 HG3 -0.05 -0.04 -0.11 -0.04 1.46 1.22 1s62A12 LYS 47 HD2 -0.08 0.08 -0.01 -0.04 1.69 1.64 1s62A12 LYS 47 HD3 -0.06 0.00 -0.05 -0.04 1.68 1.53 1s62A12 LYS 47 HE2 -0.06 -0.06 -0.01 -0.04 2.99 2.82 1s62A12 LYS 47 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.87 1s62A12 LEU 48 H -0.18 0.51 0.10 -0.55 8.37 8.26 1s62A12 LEU 48 HA -0.10 0.11 0.79 -0.75 4.35 4.39 1s62A12 LEU 48 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 1s62A12 LEU 48 HB3 -0.30 -0.01 0.03 -0.04 1.64 1.32 1s62A12 LEU 48 HG 0.12 -0.08 -0.16 -0.04 1.64 1.48 1s62A12 LEU 48 HD13 0.04 -0.05 -0.32 -0.04 0.93 0.56 1s62A12 LEU 48 HD23 0.38 -0.00 -0.10 -0.04 0.89 1.12 1s62A12 ALA 49 H -0.13 0.58 0.37 -0.55 8.40 8.68 1s62A12 ALA 49 HA -0.25 0.15 0.45 -0.75 4.34 3.94 1s62A12 ALA 49 HB3 -0.06 0.01 0.14 -0.04 1.41 1.45 1s62A12 PRO 50 HA 0.20 0.12 0.35 -0.51 4.44 4.60 1s62A12 PRO 50 HB2 0.15 0.03 0.05 -0.04 2.28 2.47 1s62A12 PRO 50 HB3 -0.20 0.06 0.16 -0.04 2.02 2.00 1s62A12 PRO 50 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1s62A12 PRO 50 HG3 -0.04 0.06 0.10 -0.04 2.03 2.10 1s62A12 PRO 50 HD2 -0.11 0.05 0.25 -0.04 3.68 3.83 1s62A12 PRO 50 HD3 -0.24 0.22 0.23 -0.04 3.65 3.81 1s62A12 ASP 51 H 0.04 -0.02 -0.90 -0.55 8.40 6.97 1s62A12 ASP 51 HA 0.12 0.15 0.60 -0.75 4.63 4.75 1s62A12 ASP 51 HB2 0.04 -0.07 -0.03 -0.04 2.71 2.60 1s62A12 ASP 51 HB3 0.05 0.05 -0.13 -0.04 2.70 2.63 1s62A12 GLY 52 H 0.20 0.56 -0.22 -0.55 8.43 8.41 1s62A12 GLY 52 HA2 0.28 0.02 0.21 -0.51 4.01 4.01 1s62A12 GLY 52 HA3 0.15 0.10 0.46 -0.51 4.01 4.22 1s62A12 MET 53 H 0.06 0.20 0.09 -0.55 8.47 8.27 1s62A12 MET 53 HA 0.03 0.16 0.51 -0.75 4.52 4.47 1s62A12 MET 53 HB2 0.01 0.04 -0.07 -0.04 2.15 2.09 1s62A12 MET 53 HB3 0.03 0.21 -0.16 -0.04 2.03 2.06 1s62A12 MET 53 HG2 0.02 0.03 -0.34 -0.04 2.63 2.31 1s62A12 MET 53 HG3 -0.00 -0.16 0.00 -0.04 2.56 2.35 1s62A12 MET 53 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.98 1s62A12 LEU 54 H 0.00 0.26 0.07 -0.55 8.37 8.15 1s62A12 LEU 54 HA -0.03 0.18 0.74 -0.75 4.35 4.48 1s62A12 LEU 54 HB2 -0.03 0.00 -0.18 -0.04 1.64 1.39 1s62A12 LEU 54 HB3 -0.01 -0.01 -0.09 -0.04 1.64 1.49 1s62A12 LEU 54 HG -0.01 -0.05 0.13 -0.04 1.64 1.68 1s62A12 LEU 54 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 1s62A12 LEU 54 HD23 -0.00 0.03 -0.07 -0.04 0.89 0.80 1s62A12 LEU 55 H -0.05 0.43 0.33 -0.55 8.37 8.53 1s62A12 LEU 55 HA -0.03 0.12 0.58 -0.75 4.35 4.27 1s62A12 LEU 55 HB2 -0.05 0.00 0.02 -0.04 1.64 1.58 1s62A12 LEU 55 HB3 -0.04 -0.02 0.08 -0.04 1.64 1.63 1s62A12 LEU 55 HG -0.05 0.04 0.14 -0.04 1.64 1.73 1s62A12 LEU 55 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.84 1s62A12 LEU 55 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.79 1s62A12 ASP 56 H -0.05 0.21 0.11 -0.55 8.40 8.12 1s62A12 ASP 56 HA -0.04 0.20 0.90 -0.75 4.63 4.94 1s62A12 ASP 56 HB2 -0.04 0.05 -0.06 -0.04 2.71 2.61 1s62A12 ASP 56 HB3 -0.05 -0.04 0.12 -0.04 2.70 2.69 1s62A12 ILE 57 H -0.04 0.25 -0.00 -0.55 8.25 7.91 1s62A12 ILE 57 HA -0.04 0.42 0.93 -0.75 4.18 4.73 1s62A12 ILE 57 HB -0.04 0.00 -0.14 -0.04 1.89 1.68 1s62A12 ILE 57 HG12 -0.07 -0.05 -0.24 -0.04 1.49 1.09 1s62A12 ILE 57 HG13 -0.05 0.01 -0.16 -0.04 1.21 0.96 1s62A12 ILE 57 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.81 1s62A12 ILE 57 HD13 -0.08 0.02 -0.06 -0.04 0.88 0.71 1s62A12 LYS 58 H -0.03 0.73 0.24 -0.55 8.42 8.80 1s62A12 LYS 58 HA -0.04 0.20 0.80 -0.75 4.32 4.52 1s62A12 LYS 58 HB2 -0.03 -0.04 -0.05 -0.04 1.87 1.71 1s62A12 LYS 58 HB3 -0.02 0.06 -0.11 -0.04 1.79 1.67 1s62A12 LYS 58 HG2 -0.03 0.04 0.03 -0.04 1.46 1.46 1s62A12 LYS 58 HG3 -0.03 -0.02 -0.37 -0.04 1.46 1.00 1s62A12 LYS 58 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.52 1s62A12 LYS 58 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1s62A12 LYS 58 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 1s62A12 LYS 58 HE3 -0.03 -0.05 -0.10 -0.04 2.99 2.77 1s62A12 PRO 59 HA -0.02 0.02 0.45 -0.51 4.44 4.38 1s62A12 PRO 59 HB2 -0.02 0.04 0.03 -0.04 2.28 2.29 1s62A12 PRO 59 HB3 -0.03 -0.06 -0.05 -0.04 2.02 1.84 1s62A12 PRO 59 HG2 -0.03 0.05 0.02 -0.04 2.03 2.03 1s62A12 PRO 59 HG3 -0.05 0.04 -0.05 -0.04 2.03 1.93 1s62A12 PRO 59 HD2 -0.03 0.13 0.14 -0.04 3.68 3.88 1s62A12 PRO 59 HD3 -0.04 0.20 0.18 -0.04 3.65 3.94 1s62A12 GLU 60 H -0.01 0.37 0.49 -0.55 8.60 8.90 1s62A12 GLU 60 HA -0.01 0.07 0.48 -0.75 4.29 4.09 1s62A12 GLU 60 HB2 -0.00 -0.04 0.17 -0.04 2.09 2.18 1s62A12 GLU 60 HB3 0.00 0.02 0.18 -0.04 1.99 2.16 1s62A12 GLU 60 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.29 1s62A12 GLU 60 HG3 0.00 -0.01 -0.05 -0.04 2.34 2.24 1s62A12 GLY 61 H 0.01 0.30 0.12 -0.55 8.43 8.31 1s62A12 GLY 61 HA2 0.00 0.06 0.39 -0.51 4.01 3.95 1s62A12 GLY 61 HA3 0.01 0.09 0.33 -0.51 4.01 3.93 1s62A12 GLY 62 H 0.01 0.20 -0.01 -0.55 8.43 8.08 1s62A12 GLY 62 HA2 0.02 0.26 0.51 -0.51 4.01 4.29 1s62A12 GLY 62 HA3 0.03 -0.11 0.68 -0.51 4.01 4.11 1s62A12 ASP 63 H 0.03 0.17 0.04 -0.55 8.40 8.09 1s62A12 ASP 63 HA -0.01 0.30 0.83 -0.75 4.63 5.00 1s62A12 ASP 63 HB2 -0.00 0.11 -0.17 -0.04 2.71 2.61 1s62A12 ASP 63 HB3 0.02 -0.18 0.07 -0.04 2.70 2.58 1s62A12 PRO 64 HA -0.00 0.11 0.37 -0.51 4.44 4.40 1s62A12 PRO 64 HB2 0.00 0.08 -0.02 -0.04 2.28 2.30 1s62A12 PRO 64 HB3 -0.00 0.09 0.11 -0.04 2.02 2.17 1s62A12 PRO 64 HG2 -0.01 0.00 0.12 -0.04 2.03 2.10 1s62A12 PRO 64 HG3 -0.01 0.12 0.09 -0.04 2.03 2.19 1s62A12 PRO 64 HD2 -0.02 0.14 0.28 -0.04 3.68 4.04 1s62A12 PRO 64 HD3 -0.01 0.20 0.12 -0.04 3.65 3.92 1s62A12 ALA 65 H 0.01 0.11 -0.20 -0.55 8.40 7.77 1s62A12 ALA 65 HA 0.08 0.16 0.52 -0.75 4.34 4.36 1s62A12 ALA 65 HB3 0.11 0.04 0.03 -0.04 1.41 1.55 1s62A12 LEU 66 H 0.07 0.00 -0.14 -0.55 8.37 7.76 1s62A12 LEU 66 HA 0.33 0.20 0.37 -0.75 4.35 4.50 1s62A12 LEU 66 HB2 0.17 -0.00 0.03 -0.04 1.64 1.79 1s62A12 LEU 66 HB3 0.12 -0.07 0.00 -0.04 1.64 1.65 1s62A12 LEU 66 HG 0.37 0.01 -0.24 -0.04 1.64 1.73 1s62A12 LEU 66 HD13 0.44 0.05 -0.01 -0.04 0.93 1.36 1s62A12 LEU 66 HD23 0.19 0.02 -0.18 -0.04 0.89 0.87 1s62A12 CYS 67 H 0.04 0.59 -0.12 -0.55 8.50 8.45 1s62A12 CYS 67 HA -0.09 0.06 0.36 -0.75 4.58 4.16 1s62A12 CYS 67 HB2 -0.01 0.19 0.05 -0.04 2.97 3.16 1s62A12 CYS 67 HB3 -0.05 0.02 -0.12 -0.04 2.97 2.78 1s62A12 GLN 68 H -0.02 0.34 -0.29 -0.55 8.47 7.94 1s62A12 GLN 68 HA -0.10 0.03 0.38 -0.75 4.36 3.91 1s62A12 GLN 68 HB2 -0.02 0.05 0.16 -0.04 2.15 2.29 1s62A12 GLN 68 HB3 0.00 0.11 0.18 -0.04 2.02 2.27 1s62A12 GLN 68 HG2 -0.06 -0.05 -0.16 -0.04 2.40 2.09 1s62A12 GLN 68 HG3 -0.01 -0.01 0.00 -0.04 2.39 2.33 1s62A12 GLN 68 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.92 1s62A12 GLN 68 HE22 0.08 -0.00 -0.04 -0.04 7.69 7.69 1s62A12 ALA 69 H -0.06 0.43 -0.24 -0.55 8.40 7.98 1s62A12 ALA 69 HA -0.52 0.04 0.32 -0.75 4.34 3.42 1s62A12 ALA 69 HB3 0.04 0.02 -0.12 -0.04 1.41 1.31 1s62A12 ALA 70 H -0.31 0.28 -0.53 -0.55 8.40 7.29 1s62A12 ALA 70 HA -0.61 0.07 0.55 -0.75 4.34 3.59 1s62A12 ALA 70 HB3 -1.12 0.01 0.05 -0.04 1.41 0.31 1s62A12 LEU 71 H -0.30 0.82 0.10 -0.55 8.37 8.44 1s62A12 LEU 71 HA -0.20 0.04 0.38 -0.75 4.35 3.82 1s62A12 LEU 71 HB2 -0.12 0.01 -0.05 -0.04 1.64 1.44 1s62A12 LEU 71 HB3 -0.15 -0.01 0.03 -0.04 1.64 1.47 1s62A12 LEU 71 HG -0.17 0.02 0.09 -0.04 1.64 1.54 1s62A12 LEU 71 HD13 -0.09 0.01 -0.17 -0.04 0.93 0.64 1s62A12 LEU 71 HD23 -0.09 0.01 -0.23 -0.04 0.89 0.53 1s62A12 ALA 72 H -0.33 0.50 -0.17 -0.55 8.40 7.86 1s62A12 ALA 72 HA -0.15 0.06 0.41 -0.75 4.34 3.90 1s62A12 ALA 72 HB3 -0.34 0.01 0.05 -0.04 1.41 1.09 1s62A12 ALA 73 H -0.58 0.24 -0.45 -0.55 8.40 7.06 1s62A12 ALA 73 HA -0.08 0.06 0.48 -0.75 4.34 4.05 1s62A12 ALA 73 HB3 -0.19 0.07 0.16 -0.04 1.41 1.42 1s62A12 ALA 74 H -0.22 0.48 -0.24 -0.55 8.40 7.88 1s62A12 ALA 74 HA -0.07 -0.01 0.38 -0.75 4.34 3.88 1s62A12 ALA 74 HB3 -0.11 0.05 0.06 -0.04 1.41 1.37 1s62A12 LYS 75 H -0.09 0.27 -0.55 -0.55 8.42 7.49 1s62A12 LYS 75 HA -0.03 0.06 0.45 -0.75 4.32 4.04 1s62A12 LYS 75 HB2 -0.04 0.14 0.03 -0.04 1.87 1.97 1s62A12 LYS 75 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 1s62A12 LYS 75 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.35 1s62A12 LYS 75 HG3 -0.07 0.09 0.05 -0.04 1.46 1.48 1s62A12 LYS 75 HD2 -0.09 0.01 0.08 -0.04 1.69 1.66 1s62A12 LYS 75 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.59 1s62A12 LYS 75 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.87 1s62A12 LYS 75 HE3 -0.06 -0.08 -0.07 -0.04 2.99 2.74 1s62A12 LEU 76 H -0.02 0.28 -0.41 -0.55 8.37 7.67 1s62A12 LEU 76 HA 0.01 0.12 0.77 -0.75 4.35 4.50 1s62A12 LEU 76 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 1s62A12 LEU 76 HB3 0.04 -0.05 0.00 -0.04 1.64 1.60 1s62A12 LEU 76 HG 0.05 -0.05 0.01 -0.04 1.64 1.62 1s62A12 LEU 76 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1s62A12 LEU 76 HD23 0.04 0.03 -0.05 -0.04 0.89 0.86 1s62A12 ALA 77 H -0.01 0.24 -0.12 -0.55 8.40 7.95 1s62A12 ALA 77 HA 0.00 0.02 0.48 -0.75 4.34 4.08 1s62A12 ALA 77 HB3 -0.02 0.01 -0.14 -0.04 1.41 1.22 1s62A12 LYS 78 H -0.00 0.11 0.09 -0.55 8.42 8.06 1s62A12 LYS 78 HA 0.00 0.18 0.62 -0.75 4.32 4.37 1s62A12 LYS 78 HB2 0.00 -0.00 0.14 -0.04 1.87 1.97 1s62A12 LYS 78 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.83 1s62A12 LYS 78 HG2 0.01 0.06 -0.03 -0.04 1.46 1.45 1s62A12 LYS 78 HG3 0.01 -0.07 -0.00 -0.04 1.46 1.36 1s62A12 LYS 78 HD2 0.01 -0.07 -0.19 -0.04 1.69 1.40 1s62A12 LYS 78 HD3 0.02 0.13 -0.09 -0.04 1.68 1.69 1s62A12 LYS 78 HE2 0.02 0.07 -0.02 -0.04 2.99 3.02 1s62A12 LYS 78 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1s62A12 ILE 79 H 0.00 0.34 0.06 -0.55 8.25 8.10 1s62A12 ILE 79 HA -0.05 0.03 0.44 -0.75 4.18 3.84 1s62A12 ILE 79 HB 0.04 0.01 0.03 -0.04 1.89 1.93 1s62A12 ILE 79 HG12 -0.00 0.23 -0.01 -0.04 1.49 1.67 1s62A12 ILE 79 HG13 0.02 -0.06 -0.04 -0.04 1.21 1.09 1s62A12 ILE 79 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 1s62A12 ILE 79 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.63 1s62A12 PRO 80 HA 0.04 0.04 0.37 -0.51 4.44 4.38 1s62A12 PRO 80 HB2 0.14 0.01 -0.10 -0.04 2.28 2.29 1s62A12 PRO 80 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 1s62A12 PRO 80 HG2 -0.13 -0.06 0.06 -0.04 2.03 1.86 1s62A12 PRO 80 HG3 -0.04 0.08 0.09 -0.04 2.03 2.13 1s62A12 PRO 80 HD2 -0.24 0.00 0.15 -0.04 3.68 3.55 1s62A12 PRO 80 HD3 -0.09 0.26 0.31 -0.04 3.65 4.08 1s62A12 LYS 81 H 0.08 0.04 0.13 -0.55 8.42 8.11 1s62A12 LYS 81 HA 0.11 0.15 0.39 -0.75 4.32 4.21 1s62A12 LYS 81 HB2 0.06 -0.08 0.14 -0.04 1.87 1.96 1s62A12 LYS 81 HB3 0.06 -0.01 -0.06 -0.04 1.79 1.74 1s62A12 LYS 81 HG2 0.11 -0.01 -0.05 -0.04 1.46 1.46 1s62A12 LYS 81 HG3 0.11 0.11 -0.12 -0.04 1.46 1.52 1s62A12 LYS 81 HD2 0.05 -0.11 0.02 -0.04 1.69 1.61 1s62A12 LYS 81 HD3 0.07 0.01 0.04 -0.04 1.68 1.76 1s62A12 LYS 81 HE2 0.07 0.03 0.07 -0.04 2.99 3.12 1s62A12 LYS 81 HE3 0.05 -0.12 0.04 -0.04 2.99 2.92 1s62A12 PRO 82 HA -0.25 0.00 0.34 -0.51 4.44 4.02 1s62A12 PRO 82 HB2 -0.17 0.02 -0.04 -0.04 2.28 2.05 1s62A12 PRO 82 HB3 -0.54 -0.07 -0.03 -0.04 2.02 1.34 1s62A12 PRO 82 HG2 0.11 0.06 0.06 -0.04 2.03 2.22 1s62A12 PRO 82 HG3 -1.00 0.04 -0.03 -0.04 2.03 1.00 1s62A12 PRO 82 HD2 0.10 0.13 0.09 -0.04 3.68 3.96 1s62A12 PRO 82 HD3 -0.01 0.18 0.10 -0.04 3.65 3.89 1s62A12 PRO 83 HA -0.06 0.16 0.51 -0.51 4.44 4.54 1s62A12 PRO 83 HB2 -0.05 -0.04 0.02 -0.04 2.28 2.17 1s62A12 PRO 83 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 1s62A12 PRO 83 HG2 -0.15 -0.15 0.16 -0.04 2.03 1.84 1s62A12 PRO 83 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 1s62A12 PRO 83 HD2 -0.55 -0.05 0.22 -0.04 3.68 3.26 1s62A12 PRO 83 HD3 -0.04 0.37 0.20 -0.04 3.65 4.15 1s62A12 SER 84 H -0.20 0.09 0.09 -0.55 8.46 7.89 1s62A12 SER 84 HA -0.09 0.19 0.62 -0.75 4.49 4.46 1s62A12 SER 84 HB2 -0.11 -0.26 0.05 -0.04 3.95 3.59 1s62A12 SER 84 HB3 -0.08 0.09 0.14 -0.04 3.93 4.04 1s62A12 GLN 85 H -0.07 0.18 0.19 -0.55 8.47 8.22 1s62A12 GLN 85 HA -0.07 0.24 0.49 -0.75 4.36 4.27 1s62A12 GLN 85 HB2 -0.05 -0.03 0.17 -0.04 2.15 2.20 1s62A12 GLN 85 HB3 -0.02 0.03 -0.01 -0.04 2.02 1.99 1s62A12 GLN 85 HG2 -0.06 0.03 0.03 -0.04 2.40 2.36 1s62A12 GLN 85 HG3 -0.13 0.07 0.04 -0.04 2.39 2.33 1s62A12 GLN 85 HE21 -0.11 0.01 0.01 -0.04 6.97 6.84 1s62A12 GLN 85 HE22 -0.09 0.03 0.01 -0.04 7.69 7.60 1s62A12 ALA 86 H -0.05 0.05 -0.08 -0.55 8.40 7.78 1s62A12 ALA 86 HA 0.00 0.14 0.39 -0.75 4.34 4.12 1s62A12 ALA 86 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1s62A12 VAL 87 H -0.12 0.07 -0.39 -0.55 8.24 7.25 1s62A12 VAL 87 HA -0.10 0.04 0.38 -0.75 4.13 3.70 1s62A12 VAL 87 HB -0.37 0.19 0.00 -0.04 2.12 1.90 1s62A12 VAL 87 HG13 -0.39 0.02 -0.01 -0.04 0.97 0.55 1s62A12 VAL 87 HG23 -0.46 -0.03 -0.01 -0.04 0.95 0.41 1s62A12 TYR 88 H -0.03 0.20 -0.35 -0.55 8.29 7.55 1s62A12 TYR 88 HA -0.39 0.09 0.36 -0.75 4.56 3.86 1s62A12 TYR 88 HB2 -0.12 0.02 0.14 -0.04 3.06 3.05 1s62A12 TYR 88 HB3 0.00 0.05 -0.00 -0.04 2.98 2.99 1s62A12 TYR 88 HD2 -0.09 -0.01 -0.01 -0.04 7.15 7.00 1s62A12 TYR 88 HE2 0.08 0.07 0.06 -0.04 6.85 7.02 1s62A12 GLU 89 H 0.10 0.26 -0.43 -0.55 8.60 8.00 1s62A12 GLU 89 HA 0.12 0.13 0.55 -0.75 4.29 4.34 1s62A12 GLU 89 HB2 0.06 0.05 0.17 -0.04 2.09 2.33 1s62A12 GLU 89 HB3 0.06 -0.13 -0.05 -0.04 1.99 1.82 1s62A12 GLU 89 HG2 0.09 0.05 0.01 -0.04 2.34 2.45 1s62A12 GLU 89 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.28 1s62A12 VAL 90 H 0.11 0.32 -0.13 -0.55 8.24 7.99 1s62A12 VAL 90 HA 0.07 0.07 0.84 -0.75 4.13 4.36 1s62A12 VAL 90 HB 0.10 0.02 0.11 -0.04 2.12 2.30 1s62A12 VAL 90 HG13 0.06 0.05 -0.02 -0.04 0.97 1.02 1s62A12 VAL 90 HG23 0.04 -0.02 0.05 -0.04 0.95 0.98 1s62A12 PHE 91 H 0.34 0.52 0.20 -0.55 8.34 8.85 1s62A12 PHE 91 HA 0.00 0.13 0.47 -0.75 4.62 4.47 1s62A12 PHE 91 HB2 0.02 -0.02 0.11 -0.04 3.15 3.22 1s62A12 PHE 91 HB3 0.01 -0.02 0.16 -0.04 3.06 3.17 1s62A12 PHE 91 HD2 -0.05 -0.09 -0.05 -0.04 7.28 7.04 1s62A12 PHE 91 HE2 -0.40 0.03 -0.01 -0.04 7.38 6.96 1s62A12 PHE 91 HZ -0.49 -0.08 0.00 -0.04 7.32 6.72 1s62A12 LYS 92 H 0.07 0.10 -0.71 -0.55 8.42 7.32 1s62A12 LYS 92 HA -0.61 0.31 0.53 -0.75 4.32 3.79 1s62A12 LYS 92 HB2 -0.20 -0.04 0.09 -0.04 1.87 1.68 1s62A12 LYS 92 HB3 -0.32 0.04 0.08 -0.04 1.79 1.55 1s62A12 LYS 92 HG2 0.03 0.00 -0.18 -0.04 1.46 1.28 1s62A12 LYS 92 HG3 -0.04 -0.02 -0.19 -0.04 1.46 1.17 1s62A12 LYS 92 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 1s62A12 LYS 92 HD3 -0.05 -0.05 0.04 -0.04 1.68 1.58 1s62A12 LYS 92 HE2 0.07 0.04 0.09 -0.04 2.99 3.15 1s62A12 LYS 92 HE3 0.08 -0.02 0.24 -0.04 2.99 3.25 1s62A12 ASN 93 H -0.05 0.28 -0.24 -0.55 8.53 7.97 1s62A12 ASN 93 HA -0.07 0.06 0.34 -0.75 4.76 4.34 1s62A12 ASN 93 HB2 -0.04 -0.06 0.16 -0.04 2.88 2.90 1s62A12 ASN 93 HB3 -0.06 0.15 -0.29 -0.04 2.79 2.55 1s62A12 ASN 93 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1s62A12 ASN 93 HD22 0.01 -0.08 -0.07 -0.04 7.74 7.55 1s62A12 ALA 94 H -0.00 0.18 0.17 -0.55 8.40 8.20 1s62A12 ALA 94 HA 0.01 0.20 1.09 -0.75 4.34 4.89 1s62A12 ALA 94 HB3 0.04 -0.04 0.08 -0.04 1.41 1.45 1s62A12 PRO 95 HA 0.02 -0.00 0.61 -0.51 4.44 4.56 1s62A12 PRO 95 HB2 0.02 -0.03 -0.17 -0.04 2.28 2.06 1s62A12 PRO 95 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 1s62A12 PRO 95 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 1s62A12 PRO 95 HG3 -0.00 0.02 0.02 -0.04 2.03 2.02 1s62A12 PRO 95 HD2 0.02 0.07 0.19 -0.04 3.68 3.91 1s62A12 PRO 95 HD3 0.01 0.30 0.26 -0.04 3.65 4.18 1s62A12 LEU 96 H 0.04 0.41 0.28 -0.55 8.37 8.56 1s62A12 LEU 96 HA 0.07 0.12 0.78 -0.75 4.35 4.57 1s62A12 LEU 96 HB2 0.07 0.05 0.06 -0.04 1.64 1.78 1s62A12 LEU 96 HB3 0.09 -0.04 0.04 -0.04 1.64 1.69 1s62A12 LEU 96 HG 0.10 -0.02 -0.03 -0.04 1.64 1.65 1s62A12 LEU 96 HD13 0.09 -0.00 -0.03 -0.04 0.93 0.96 1s62A12 LEU 96 HD23 0.17 0.01 -0.16 -0.04 0.89 0.87 1s62A12 ASP 97 H 0.07 0.16 0.13 -0.55 8.40 8.21 1s62A12 ASP 97 HA 0.08 0.09 0.58 -0.75 4.63 4.63 1s62A12 ASP 97 HB2 0.04 0.02 -0.01 -0.04 2.71 2.72 1s62A12 ASP 97 HB3 0.05 -0.00 0.15 -0.04 2.70 2.85 1s62A12 PHE 98 H 0.18 0.80 0.37 -0.55 8.34 9.14 1s62A12 PHE 98 HA 0.03 0.16 0.99 -0.75 4.62 5.05 1s62A12 PHE 98 HB2 0.01 0.02 -0.00 -0.04 3.15 3.13 1s62A12 PHE 98 HB3 0.01 -0.08 0.16 -0.04 3.06 3.11 1s62A12 PHE 98 HD2 0.02 -0.06 -0.17 -0.04 7.28 7.03 1s62A12 PHE 98 HE2 0.01 0.11 -0.00 -0.04 7.38 7.46 1s62A12 PHE 98 HZ 0.03 -0.04 -0.09 -0.04 7.32 7.17 1s62A12 LYS 99 H -0.50 0.34 0.18 -0.55 8.42 7.88 1s62A12 LYS 99 HA -0.06 0.15 0.65 -0.75 4.32 4.31 1s62A12 LYS 99 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 1s62A12 LYS 99 HB3 -0.02 -0.03 -0.09 -0.04 1.79 1.62 1s62A12 LYS 99 HG2 -0.06 -0.04 -0.19 -0.04 1.46 1.13 1s62A12 LYS 99 HG3 -0.08 0.10 -0.29 -0.04 1.46 1.14 1s62A12 LYS 99 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.56 1s62A12 LYS 99 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 1s62A12 LYS 99 HE2 -0.01 0.02 -0.12 -0.04 2.99 2.84 1s62A12 LYS 99 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.86 1s62A12 PRO 100 HA -0.08 -0.01 0.38 -0.51 4.44 4.22 1s62A12 PRO 100 HB2 -0.05 0.02 0.09 -0.04 2.28 2.30 1s62A12 PRO 100 HB3 -0.01 0.38 0.05 -0.04 2.02 2.40 1s62A12 PRO 100 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.02 1s62A12 PRO 100 HG3 0.04 -0.06 -0.22 -0.04 2.03 1.75 1s62A12 PRO 100 HD2 -0.01 0.19 0.24 -0.04 3.68 4.07 1s62A12 PRO 100 HD3 0.06 0.07 0.02 -0.04 3.65 3.76 1s62A12 HIS 101 H -0.07 0.06 0.20 -0.55 8.41 8.07 1s62A12 HIS 101 HA -0.11 0.06 0.49 -0.75 4.63 4.31 1s62A12 HIS 101 HB2 -0.15 -0.04 -0.03 -0.04 3.26 3.00 1s62A12 HIS 101 HB3 -0.19 0.09 0.02 -0.04 3.20 3.08 1s62A12 HIS 101 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.90 1s62A12 HIS 101 HE1 -0.05 0.03 -0.07 -0.04 7.75 7.61 1s62A12 HIS 102 H 0.10 0.10 0.08 -0.55 8.41 8.14 1s62A12 HIS 102 HA -0.09 0.19 0.38 -0.75 4.63 4.36 1s62A12 HIS 102 HB2 -0.01 0.02 0.05 -0.04 3.26 3.29 1s62A12 HIS 102 HB3 -0.01 0.01 0.07 -0.04 3.20 3.23 1s62A12 HIS 102 HD2 0.02 0.00 0.06 -0.04 6.97 7.01 1s62A12 HIS 102 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72