============================================================================= 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 33.924 -8.342 -4.306 -99.200 -91.000 TYR 19 0.840 7.862 1.175 1.955 -99.200 -91.000 PHE 31 1.000 -10.808 -5.560 2.249 -99.200 -91.000 TYR 32 0.840 -16.044 -9.878 9.512 -99.200 -91.000 TYR 37 0.840 -17.254 -5.975 -0.992 -99.200 -91.000 TYR 88 0.840 9.031 9.947 2.082 -99.200 -91.000 PHE 91 1.000 5.902 2.398 -3.147 -99.200 -91.000 PHE 98 1.000 -7.133 -3.846 -1.687 -99.200 -91.000 HIS 101 0.900 -3.349 -9.017 -1.962 -99.200 -91.000 HIS 102 0.900 -10.190 -16.178 -1.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s62A4 ALA 1 HA -0.08 -0.09 0.23 -0.75 4.34 3.65 1s62A4 ALA 1 HB3 -0.12 -0.01 -0.02 -0.04 1.41 1.22 1s62A4 GLU 2 H -0.09 0.13 0.12 -0.55 8.60 8.21 1s62A4 GLU 2 HA -0.01 0.15 0.89 -0.75 4.29 4.58 1s62A4 GLU 2 HB2 -0.02 0.02 0.05 -0.04 2.09 2.09 1s62A4 GLU 2 HB3 0.01 -0.05 0.02 -0.04 1.99 1.94 1s62A4 GLU 2 HG2 -0.02 -0.01 -0.22 -0.04 2.34 2.04 1s62A4 GLU 2 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.26 1s62A4 PHE 3 H 0.13 0.07 0.06 -0.55 8.34 8.04 1s62A4 PHE 3 HA 0.00 0.26 0.88 -0.75 4.62 5.01 1s62A4 PHE 3 HB2 0.00 0.02 0.07 -0.04 3.15 3.20 1s62A4 PHE 3 HB3 0.00 -0.27 0.07 -0.04 3.06 2.82 1s62A4 PHE 3 HD2 0.00 0.03 -0.08 -0.04 7.28 7.19 1s62A4 PHE 3 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 1s62A4 PHE 3 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1s62A4 GLY 4 H 0.22 0.06 -0.04 -0.55 8.43 8.12 1s62A4 GLY 4 HA2 0.07 -0.06 0.34 -0.51 4.01 3.85 1s62A4 GLY 4 HA3 0.09 0.29 0.86 -0.51 4.01 4.73 1s62A4 ASN 5 H 0.02 0.09 0.13 -0.55 8.53 8.22 1s62A4 ASN 5 HA -0.06 0.19 0.66 -0.75 4.76 4.80 1s62A4 ASN 5 HB2 -0.04 -0.04 0.14 -0.04 2.88 2.90 1s62A4 ASN 5 HB3 -0.02 -0.00 0.08 -0.04 2.79 2.80 1s62A4 ASN 5 HD21 -0.03 -0.01 -0.09 -0.04 7.03 6.86 1s62A4 ASN 5 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.65 1s62A4 THR 6 H 0.00 0.04 0.05 -0.55 8.28 7.82 1s62A4 THR 6 HA -0.00 0.18 0.79 -0.75 4.39 4.60 1s62A4 THR 6 HB 0.00 0.01 0.19 -0.04 4.32 4.49 1s62A4 THR 6 HG23 -0.00 0.02 0.01 -0.04 1.22 1.20 1s62A4 LYS 7 H 0.00 0.43 0.05 -0.55 8.42 8.35 1s62A4 LYS 7 HA 0.01 0.02 0.42 -0.75 4.32 4.02 1s62A4 LYS 7 HB2 0.02 -0.03 -0.57 -0.04 1.87 1.25 1s62A4 LYS 7 HB3 0.02 0.04 -0.28 -0.04 1.79 1.53 1s62A4 LYS 7 HG2 0.02 0.08 -0.02 -0.04 1.46 1.48 1s62A4 LYS 7 HG3 0.01 -0.05 0.15 -0.04 1.46 1.53 1s62A4 LYS 7 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 1s62A4 LYS 7 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1s62A4 LYS 7 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 1s62A4 LYS 7 HE3 0.01 0.00 0.10 -0.04 2.99 3.06 1s62A4 ASN 8 H 0.01 0.15 0.10 -0.55 8.53 8.25 1s62A4 ASN 8 HA 0.01 0.12 0.76 -0.75 4.76 4.90 1s62A4 ASN 8 HB2 0.01 -0.04 0.08 -0.04 2.88 2.89 1s62A4 ASN 8 HB3 0.01 0.04 0.06 -0.04 2.79 2.86 1s62A4 ASN 8 HD21 0.01 -0.04 0.01 -0.04 7.03 6.96 1s62A4 ASN 8 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 1s62A4 ASN 9 H 0.02 0.14 0.17 -0.55 8.53 8.31 1s62A4 ASN 9 HA 0.02 0.05 0.43 -0.75 4.76 4.51 1s62A4 ASN 9 HB2 0.02 0.07 0.12 -0.04 2.88 3.06 1s62A4 ASN 9 HB3 0.02 -0.03 0.21 -0.04 2.79 2.94 1s62A4 ASN 9 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.92 1s62A4 ASN 9 HD22 0.02 -0.01 -0.08 -0.04 7.74 7.63 1s62A4 GLY 10 H 0.02 0.16 0.15 -0.55 8.43 8.21 1s62A4 GLY 10 HA2 0.02 -0.10 0.41 -0.51 4.01 3.82 1s62A4 GLY 10 HA3 0.02 0.16 0.75 -0.51 4.01 4.43 1s62A4 ALA 11 H 0.01 0.10 0.18 -0.55 8.40 8.15 1s62A4 ALA 11 HA 0.01 0.14 0.53 -0.75 4.34 4.27 1s62A4 ALA 11 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1s62A4 SER 12 H 0.01 -0.05 -0.07 -0.55 8.46 7.81 1s62A4 SER 12 HA 0.00 0.27 0.81 -0.75 4.49 4.82 1s62A4 SER 12 HB2 0.01 -0.00 -0.09 -0.04 3.95 3.83 1s62A4 SER 12 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1s62A4 GLY 13 H 0.01 0.20 0.07 -0.55 8.43 8.17 1s62A4 GLY 13 HA2 0.02 0.14 0.51 -0.51 4.01 4.16 1s62A4 GLY 13 HA3 0.02 0.06 0.37 -0.51 4.01 3.95 1s62A4 ALA 14 H 0.03 0.47 0.25 -0.55 8.40 8.59 1s62A4 ALA 14 HA 0.04 0.10 0.42 -0.75 4.34 4.15 1s62A4 ALA 14 HB3 0.03 0.07 0.13 -0.04 1.41 1.59 1s62A4 ASP 15 H 0.04 0.12 -0.06 -0.55 8.40 7.95 1s62A4 ASP 15 HA 0.06 0.14 0.40 -0.75 4.63 4.48 1s62A4 ASP 15 HB2 0.02 -0.04 0.07 -0.04 2.71 2.72 1s62A4 ASP 15 HB3 0.01 0.04 -0.06 -0.04 2.70 2.66 1s62A4 ILE 16 H 0.07 -0.01 -0.47 -0.55 8.25 7.30 1s62A4 ILE 16 HA 0.31 0.10 0.39 -0.75 4.18 4.22 1s62A4 ILE 16 HB 0.08 0.20 0.12 -0.04 1.89 2.25 1s62A4 ILE 16 HG12 0.04 -0.22 0.02 -0.04 1.49 1.29 1s62A4 ILE 16 HG13 -0.00 0.05 0.05 -0.04 1.21 1.27 1s62A4 ILE 16 HG23 0.04 0.02 -0.01 -0.04 0.93 0.93 1s62A4 ILE 16 HD13 0.05 0.03 -0.06 -0.04 0.88 0.86 1s62A4 ASN 17 H 0.10 0.40 -0.23 -0.55 8.53 8.25 1s62A4 ASN 17 HA 0.13 0.04 0.42 -0.75 4.76 4.59 1s62A4 ASN 17 HB2 0.07 -0.02 0.09 -0.04 2.88 2.98 1s62A4 ASN 17 HB3 0.07 0.09 0.22 -0.04 2.79 3.12 1s62A4 ASN 17 HD21 0.05 0.17 0.07 -0.04 7.03 7.28 1s62A4 ASN 17 HD22 0.04 -0.03 -0.08 -0.04 7.74 7.63 1s62A4 ASN 18 H 0.11 0.41 -0.18 -0.55 8.53 8.32 1s62A4 ASN 18 HA 0.07 0.04 0.45 -0.75 4.76 4.57 1s62A4 ASN 18 HB2 0.08 0.06 0.16 -0.04 2.88 3.13 1s62A4 ASN 18 HB3 0.11 0.05 0.02 -0.04 2.79 2.93 1s62A4 ASN 18 HD21 0.05 -0.03 0.01 -0.04 7.03 7.02 1s62A4 ASN 18 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 1s62A4 TYR 19 H 0.23 0.38 -0.26 -0.55 8.29 8.09 1s62A4 TYR 19 HA -0.08 0.07 0.50 -0.75 4.56 4.30 1s62A4 TYR 19 HB2 0.04 0.09 0.17 -0.04 3.06 3.33 1s62A4 TYR 19 HB3 -0.26 0.05 0.06 -0.04 2.98 2.78 1s62A4 TYR 19 HD2 -0.50 -0.02 -0.03 -0.04 7.15 6.56 1s62A4 TYR 19 HE2 -0.07 0.03 -0.06 -0.04 6.85 6.72 1s62A4 ALA 20 H 0.24 0.66 0.03 -0.55 8.40 8.78 1s62A4 ALA 20 HA 0.01 0.06 0.41 -0.75 4.34 4.07 1s62A4 ALA 20 HB3 0.32 0.04 0.11 -0.04 1.41 1.85 1s62A4 GLY 21 H 0.08 0.53 -0.12 -0.55 8.43 8.37 1s62A4 GLY 21 HA2 0.09 0.02 0.43 -0.51 4.01 4.04 1s62A4 GLY 21 HA3 0.06 0.08 0.31 -0.51 4.01 3.95 1s62A4 GLN 22 H -0.03 0.41 -0.30 -0.55 8.47 8.01 1s62A4 GLN 22 HA -0.03 -0.01 0.41 -0.75 4.36 3.97 1s62A4 GLN 22 HB2 -0.08 -0.07 0.13 -0.04 2.15 2.09 1s62A4 GLN 22 HB3 -0.08 0.37 0.28 -0.04 2.02 2.54 1s62A4 GLN 22 HG2 -0.40 -0.05 0.07 -0.04 2.40 1.99 1s62A4 GLN 22 HG3 -0.31 0.10 -0.26 -0.04 2.39 1.89 1s62A4 GLN 22 HE21 -0.20 -0.01 -0.36 -0.04 6.97 6.36 1s62A4 GLN 22 HE22 -0.14 0.05 -0.06 -0.04 7.69 7.50 1s62A4 ILE 23 H -0.14 0.44 -0.34 -0.55 8.25 7.66 1s62A4 ILE 23 HA -0.17 0.05 0.45 -0.75 4.18 3.76 1s62A4 ILE 23 HB -0.10 0.13 0.17 -0.04 1.89 2.04 1s62A4 ILE 23 HG12 -0.34 -0.03 0.02 -0.04 1.49 1.10 1s62A4 ILE 23 HG13 -0.42 0.24 0.11 -0.04 1.21 1.09 1s62A4 ILE 23 HG23 -0.12 -0.02 -0.05 -0.04 0.93 0.71 1s62A4 ILE 23 HD13 -0.48 -0.03 -0.04 -0.04 0.88 0.29 1s62A4 LYS 24 H 0.01 0.40 -0.11 -0.55 8.42 8.17 1s62A4 LYS 24 HA 0.04 0.02 0.44 -0.75 4.32 4.06 1s62A4 LYS 24 HB2 0.17 0.13 0.24 -0.04 1.87 2.37 1s62A4 LYS 24 HB3 0.19 -0.04 0.06 -0.04 1.79 1.95 1s62A4 LYS 24 HG2 0.13 -0.03 0.07 -0.04 1.46 1.58 1s62A4 LYS 24 HG3 0.11 0.05 0.09 -0.04 1.46 1.67 1s62A4 LYS 24 HD2 0.02 -0.03 0.08 -0.04 1.69 1.72 1s62A4 LYS 24 HD3 0.08 0.07 0.18 -0.04 1.68 1.97 1s62A4 LYS 24 HE2 0.13 -0.01 0.03 -0.04 2.99 3.10 1s62A4 LYS 24 HE3 0.19 -0.05 0.02 -0.04 2.99 3.11 1s62A4 SER 25 H 0.07 0.54 -0.14 -0.55 8.46 8.38 1s62A4 SER 25 HA 0.19 0.01 0.43 -0.75 4.49 4.36 1s62A4 SER 25 HB2 0.01 0.11 0.12 -0.04 3.95 4.15 1s62A4 SER 25 HB3 0.04 -0.04 0.04 -0.04 3.93 3.93 1s62A4 ALA 26 H -0.03 0.56 -0.20 -0.55 8.40 8.18 1s62A4 ALA 26 HA -0.04 0.01 0.36 -0.75 4.34 3.92 1s62A4 ALA 26 HB3 -0.10 0.05 0.08 -0.04 1.41 1.40 1s62A4 ILE 27 H -0.12 0.46 -0.18 -0.55 8.25 7.86 1s62A4 ILE 27 HA -0.25 0.12 0.26 -0.75 4.18 3.55 1s62A4 ILE 27 HB -0.40 0.08 0.10 -0.04 1.89 1.63 1s62A4 ILE 27 HG12 -0.32 -0.01 -0.10 -0.04 1.49 1.02 1s62A4 ILE 27 HG13 -0.25 0.22 0.06 -0.04 1.21 1.20 1s62A4 ILE 27 HG23 -1.05 -0.03 -0.19 -0.04 0.93 -0.38 1s62A4 ILE 27 HD13 -0.51 -0.03 -0.07 -0.04 0.88 0.22 1s62A4 GLU 28 H 0.01 0.45 -0.16 -0.55 8.60 8.35 1s62A4 GLU 28 HA 0.12 0.05 0.49 -0.75 4.29 4.20 1s62A4 GLU 28 HB2 0.32 -0.10 0.22 -0.04 2.09 2.49 1s62A4 GLU 28 HB3 0.26 0.18 0.25 -0.04 1.99 2.63 1s62A4 GLU 28 HG2 0.16 0.09 -0.46 -0.04 2.34 2.08 1s62A4 GLU 28 HG3 0.24 -0.02 0.04 -0.04 2.34 2.57 1s62A4 SER 29 H 0.02 0.39 -0.47 -0.55 8.46 7.85 1s62A4 SER 29 HA 0.06 0.02 0.49 -0.75 4.49 4.30 1s62A4 SER 29 HB2 -0.01 0.17 0.09 -0.04 3.95 4.16 1s62A4 SER 29 HB3 0.01 -0.11 0.14 -0.04 3.93 3.94 1s62A4 LYS 30 H -0.03 0.33 -0.73 -0.55 8.42 7.43 1s62A4 LYS 30 HA 0.03 0.14 0.81 -0.75 4.32 4.55 1s62A4 LYS 30 HB2 -0.13 0.02 0.08 -0.04 1.87 1.80 1s62A4 LYS 30 HB3 -0.02 -0.11 0.13 -0.04 1.79 1.74 1s62A4 LYS 30 HG2 -0.07 0.30 -0.11 -0.04 1.46 1.54 1s62A4 LYS 30 HG3 -0.08 0.03 -0.28 -0.04 1.46 1.09 1s62A4 LYS 30 HD2 -0.02 0.07 -0.19 -0.04 1.69 1.51 1s62A4 LYS 30 HD3 -0.00 0.08 -0.19 -0.04 1.68 1.53 1s62A4 LYS 30 HE2 -0.01 -0.03 -0.15 -0.04 2.99 2.76 1s62A4 LYS 30 HE3 -0.04 0.03 -0.11 -0.04 2.99 2.83 1s62A4 PHE 31 H 0.16 0.29 -0.25 -0.55 8.34 7.99 1s62A4 PHE 31 HA 0.11 -0.06 0.55 -0.75 4.62 4.47 1s62A4 PHE 31 HB2 0.12 0.17 0.21 -0.04 3.15 3.61 1s62A4 PHE 31 HB3 0.12 0.35 -0.17 -0.04 3.06 3.32 1s62A4 PHE 31 HD2 0.18 0.04 0.05 -0.04 7.28 7.51 1s62A4 PHE 31 HE2 0.28 -0.09 -0.11 -0.04 7.38 7.42 1s62A4 PHE 31 HZ 0.25 -0.07 -0.10 -0.04 7.32 7.36 1s62A4 TYR 32 H 0.37 0.05 0.07 -0.55 8.29 8.23 1s62A4 TYR 32 HA 0.07 0.09 0.30 -0.75 4.56 4.28 1s62A4 TYR 32 HB2 0.06 0.04 0.14 -0.04 3.06 3.25 1s62A4 TYR 32 HB3 -0.00 -0.14 0.20 -0.04 2.98 3.00 1s62A4 TYR 32 HD2 -0.00 0.01 0.00 -0.04 7.15 7.12 1s62A4 TYR 32 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.77 1s62A4 ASP 33 H 0.11 0.03 -0.04 -0.55 8.40 7.95 1s62A4 ASP 33 HA -0.10 0.18 0.65 -0.75 4.63 4.61 1s62A4 ASP 33 HB2 -0.04 0.06 0.06 -0.04 2.71 2.76 1s62A4 ASP 33 HB3 -0.07 -0.05 0.13 -0.04 2.70 2.68 1s62A4 ALA 34 H 0.01 0.09 0.10 -0.55 8.40 8.06 1s62A4 ALA 34 HA 0.14 0.28 0.34 -0.75 4.34 4.34 1s62A4 ALA 34 HB3 0.12 0.01 0.14 -0.04 1.41 1.64 1s62A4 SER 35 H 0.03 -0.08 -0.19 -0.55 8.46 7.68 1s62A4 SER 35 HA 0.21 0.14 0.58 -0.75 4.49 4.66 1s62A4 SER 35 HB2 -0.05 0.33 -0.15 -0.04 3.95 4.04 1s62A4 SER 35 HB3 0.11 0.03 -0.39 -0.04 3.93 3.64 1s62A4 SER 36 H -0.11 -0.09 -0.28 -0.55 8.46 7.43 1s62A4 SER 36 HA -0.19 -0.08 0.34 -0.75 4.49 3.80 1s62A4 SER 36 HB2 -1.30 0.31 0.01 -0.04 3.95 2.93 1s62A4 SER 36 HB3 -0.39 -0.05 0.04 -0.04 3.93 3.48 1s62A4 TYR 37 H -0.13 0.76 -0.46 -0.55 8.29 7.90 1s62A4 TYR 37 HA -0.11 0.19 0.81 -0.75 4.56 4.70 1s62A4 TYR 37 HB2 -0.12 0.07 -0.01 -0.04 3.06 2.96 1s62A4 TYR 37 HB3 -0.05 -0.10 0.06 -0.04 2.98 2.84 1s62A4 TYR 37 HD2 -0.15 -0.00 -0.10 -0.04 7.15 6.85 1s62A4 TYR 37 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.71 1s62A4 ALA 38 H 0.16 0.26 0.15 -0.55 8.40 8.42 1s62A4 ALA 38 HA 0.03 0.10 0.47 -0.75 4.34 4.19 1s62A4 ALA 38 HB3 -0.01 0.03 -0.15 -0.04 1.41 1.23 1s62A4 GLY 39 H 0.02 0.22 0.18 -0.55 8.43 8.30 1s62A4 GLY 39 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1s62A4 GLY 39 HA3 0.02 0.13 0.59 -0.51 4.01 4.24 1s62A4 LYS 40 H 0.02 0.13 -0.07 -0.55 8.42 7.95 1s62A4 LYS 40 HA 0.01 0.16 0.77 -0.75 4.32 4.50 1s62A4 LYS 40 HB2 -0.02 0.01 -0.04 -0.04 1.87 1.78 1s62A4 LYS 40 HB3 -0.00 0.05 0.07 -0.04 1.79 1.87 1s62A4 LYS 40 HG2 0.05 0.13 -0.54 -0.04 1.46 1.06 1s62A4 LYS 40 HG3 0.03 -0.03 -0.17 -0.04 1.46 1.25 1s62A4 LYS 40 HD2 -0.10 -0.01 -0.07 -0.04 1.69 1.47 1s62A4 LYS 40 HD3 -0.08 -0.10 -0.04 -0.04 1.68 1.41 1s62A4 LYS 40 HE2 0.07 0.11 -0.10 -0.04 2.99 3.03 1s62A4 LYS 40 HE3 0.21 0.02 -0.02 -0.04 2.99 3.16 1s62A4 THR 41 H -0.00 0.13 0.23 -0.55 8.28 8.09 1s62A4 THR 41 HA -0.03 0.32 1.04 -0.75 4.39 4.97 1s62A4 THR 41 HB 0.01 -0.05 -0.02 -0.04 4.32 4.22 1s62A4 THR 41 HG23 -0.00 0.05 0.04 -0.04 1.22 1.26 1s62A4 CYS 42 H 0.03 0.70 0.35 -0.55 8.50 9.04 1s62A4 CYS 42 HA 0.05 -0.00 0.86 -0.75 4.58 4.73 1s62A4 CYS 42 HB2 0.11 -0.05 -0.24 -0.04 2.97 2.75 1s62A4 CYS 42 HB3 0.26 0.06 -0.07 -0.04 2.97 3.17 1s62A4 THR 43 H 0.04 0.69 0.13 -0.55 8.28 8.60 1s62A4 THR 43 HA 0.06 0.24 1.02 -0.75 4.39 4.95 1s62A4 THR 43 HB 0.02 -0.18 0.13 -0.04 4.32 4.26 1s62A4 THR 43 HG23 0.03 0.03 -0.13 -0.04 1.22 1.11 1s62A4 LEU 44 H 0.04 0.56 0.18 -0.55 8.37 8.61 1s62A4 LEU 44 HA 0.01 0.09 0.92 -0.75 4.35 4.61 1s62A4 LEU 44 HB2 -0.02 0.02 0.01 -0.04 1.64 1.60 1s62A4 LEU 44 HB3 -0.02 0.04 -0.20 -0.04 1.64 1.42 1s62A4 LEU 44 HG 0.02 -0.16 -0.32 -0.04 1.64 1.14 1s62A4 LEU 44 HD13 -0.10 0.01 -0.14 -0.04 0.93 0.67 1s62A4 LEU 44 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.65 1s62A4 ARG 45 H 0.01 0.76 0.37 -0.55 8.46 9.05 1s62A4 ARG 45 HA 0.02 0.00 0.59 -0.75 4.34 4.20 1s62A4 ARG 45 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 1s62A4 ARG 45 HB3 0.01 0.11 0.23 -0.04 1.80 2.10 1s62A4 ARG 45 HG2 0.01 -0.13 -0.20 -0.04 1.67 1.31 1s62A4 ARG 45 HG3 0.01 0.10 -0.45 -0.04 1.67 1.29 1s62A4 ARG 45 HD2 0.01 -0.01 -0.14 -0.04 3.22 3.03 1s62A4 ARG 45 HD3 0.01 0.03 -0.07 -0.04 3.22 3.14 1s62A4 ILE 46 H 0.03 0.14 0.17 -0.55 8.25 8.04 1s62A4 ILE 46 HA 0.02 0.54 1.03 -0.75 4.18 5.00 1s62A4 ILE 46 HB 0.02 0.02 -0.00 -0.04 1.89 1.89 1s62A4 ILE 46 HG12 0.09 -0.12 0.07 -0.04 1.49 1.49 1s62A4 ILE 46 HG13 0.10 -0.01 -0.14 -0.04 1.21 1.11 1s62A4 ILE 46 HG23 -0.00 -0.01 -0.26 -0.04 0.93 0.61 1s62A4 ILE 46 HD13 0.11 0.00 -0.12 -0.04 0.88 0.83 1s62A4 LYS 47 H 0.03 0.43 0.18 -0.55 8.42 8.51 1s62A4 LYS 47 HA 0.05 0.26 0.83 -0.75 4.32 4.71 1s62A4 LYS 47 HB2 0.02 -0.11 0.05 -0.04 1.87 1.79 1s62A4 LYS 47 HB3 0.03 -0.02 0.04 -0.04 1.79 1.81 1s62A4 LYS 47 HG2 0.01 0.15 0.13 -0.04 1.46 1.70 1s62A4 LYS 47 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 1s62A4 LYS 47 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1s62A4 LYS 47 HD3 0.01 -0.08 -0.12 -0.04 1.68 1.45 1s62A4 LYS 47 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.90 1s62A4 LYS 47 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1s62A4 LEU 48 H 0.09 0.34 0.11 -0.55 8.37 8.37 1s62A4 LEU 48 HA 0.12 0.09 0.59 -0.75 4.35 4.39 1s62A4 LEU 48 HB2 0.24 0.17 0.15 -0.04 1.64 2.15 1s62A4 LEU 48 HB3 0.41 0.02 -0.11 -0.04 1.64 1.91 1s62A4 LEU 48 HG 0.16 0.00 -0.04 -0.04 1.64 1.73 1s62A4 LEU 48 HD13 0.32 -0.02 -0.04 -0.04 0.93 1.14 1s62A4 LEU 48 HD23 0.07 -0.01 -0.18 -0.04 0.89 0.73 1s62A4 ALA 49 H 0.10 0.73 0.31 -0.55 8.40 8.99 1s62A4 ALA 49 HA 0.14 0.18 0.69 -0.75 4.34 4.60 1s62A4 ALA 49 HB3 0.04 -0.01 0.13 -0.04 1.41 1.53 1s62A4 PRO 50 HA -0.38 0.12 0.35 -0.51 4.44 4.02 1s62A4 PRO 50 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 1s62A4 PRO 50 HB3 -0.09 0.03 0.12 -0.04 2.02 2.03 1s62A4 PRO 50 HG2 0.03 0.03 0.08 -0.04 2.03 2.12 1s62A4 PRO 50 HG3 0.08 0.07 0.09 -0.04 2.03 2.23 1s62A4 PRO 50 HD2 0.03 0.07 0.20 -0.04 3.68 3.95 1s62A4 PRO 50 HD3 0.12 0.20 0.25 -0.04 3.65 4.17 1s62A4 ASP 51 H -0.02 0.00 -0.57 -0.55 8.40 7.26 1s62A4 ASP 51 HA -0.05 0.21 0.77 -0.75 4.63 4.81 1s62A4 ASP 51 HB2 -0.02 0.04 0.11 -0.04 2.71 2.80 1s62A4 ASP 51 HB3 -0.02 -0.03 0.00 -0.04 2.70 2.62 1s62A4 GLY 52 H -0.02 0.42 -0.23 -0.55 8.43 8.04 1s62A4 GLY 52 HA2 0.02 0.07 0.18 -0.51 4.01 3.77 1s62A4 GLY 52 HA3 -0.01 0.25 0.59 -0.51 4.01 4.33 1s62A4 MET 53 H 0.00 -0.07 -0.24 -0.55 8.47 7.62 1s62A4 MET 53 HA -0.01 0.19 0.56 -0.75 4.52 4.51 1s62A4 MET 53 HB2 -0.01 0.10 0.02 -0.04 2.15 2.22 1s62A4 MET 53 HB3 -0.01 0.02 -0.02 -0.04 2.03 1.98 1s62A4 MET 53 HG2 0.00 -0.04 -0.08 -0.04 2.63 2.47 1s62A4 MET 53 HG3 0.01 -0.15 -0.30 -0.04 2.56 2.09 1s62A4 MET 53 HE3 0.01 -0.03 -0.07 -0.04 2.10 1.96 1s62A4 LEU 54 H -0.01 0.22 0.11 -0.55 8.37 8.15 1s62A4 LEU 54 HA 0.03 0.22 0.80 -0.75 4.35 4.66 1s62A4 LEU 54 HB2 -0.01 0.01 -0.02 -0.04 1.64 1.57 1s62A4 LEU 54 HB3 0.01 -0.03 0.01 -0.04 1.64 1.58 1s62A4 LEU 54 HG -0.03 -0.07 0.12 -0.04 1.64 1.62 1s62A4 LEU 54 HD13 -0.05 0.03 -0.01 -0.04 0.93 0.86 1s62A4 LEU 54 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 1s62A4 LEU 55 H 0.04 0.48 0.30 -0.55 8.37 8.64 1s62A4 LEU 55 HA 0.01 0.07 0.45 -0.75 4.35 4.13 1s62A4 LEU 55 HB2 0.02 -0.03 0.06 -0.04 1.64 1.64 1s62A4 LEU 55 HB3 0.03 -0.04 0.06 -0.04 1.64 1.65 1s62A4 LEU 55 HG 0.03 -0.02 0.08 -0.04 1.64 1.69 1s62A4 LEU 55 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.75 1s62A4 LEU 55 HD23 0.06 -0.01 -0.22 -0.04 0.89 0.68 1s62A4 ASP 56 H 0.02 0.23 0.00 -0.55 8.40 8.11 1s62A4 ASP 56 HA 0.01 0.18 0.88 -0.75 4.63 4.95 1s62A4 ASP 56 HB2 0.02 -0.02 -0.04 -0.04 2.71 2.62 1s62A4 ASP 56 HB3 0.01 -0.03 -0.15 -0.04 2.70 2.49 1s62A4 ILE 57 H -0.00 0.22 -0.03 -0.55 8.25 7.88 1s62A4 ILE 57 HA -0.01 0.47 0.82 -0.75 4.18 4.72 1s62A4 ILE 57 HB -0.02 0.04 -0.12 -0.04 1.89 1.75 1s62A4 ILE 57 HG12 -0.04 0.02 -0.06 -0.04 1.49 1.36 1s62A4 ILE 57 HG13 -0.03 -0.03 -0.31 -0.04 1.21 0.80 1s62A4 ILE 57 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.85 1s62A4 ILE 57 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.67 1s62A4 LYS 58 H -0.00 0.53 0.17 -0.55 8.42 8.56 1s62A4 LYS 58 HA -0.01 0.22 0.74 -0.75 4.32 4.52 1s62A4 LYS 58 HB2 -0.00 -0.04 -0.25 -0.04 1.87 1.53 1s62A4 LYS 58 HB3 0.00 -0.07 -0.05 -0.04 1.79 1.64 1s62A4 LYS 58 HG2 -0.00 0.07 0.11 -0.04 1.46 1.59 1s62A4 LYS 58 HG3 -0.00 -0.03 -0.03 -0.04 1.46 1.36 1s62A4 LYS 58 HD2 0.00 -0.06 -0.19 -0.04 1.69 1.39 1s62A4 LYS 58 HD3 -0.00 0.09 -0.14 -0.04 1.68 1.59 1s62A4 LYS 58 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1s62A4 LYS 58 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1s62A4 PRO 59 HA 0.01 0.09 0.53 -0.51 4.44 4.55 1s62A4 PRO 59 HB2 0.00 0.03 0.10 -0.04 2.28 2.37 1s62A4 PRO 59 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1s62A4 PRO 59 HG2 -0.00 0.02 -0.03 -0.04 2.03 1.97 1s62A4 PRO 59 HG3 -0.01 0.09 -0.08 -0.04 2.03 1.99 1s62A4 PRO 59 HD2 -0.00 0.11 0.12 -0.04 3.68 3.87 1s62A4 PRO 59 HD3 -0.01 0.20 0.12 -0.04 3.65 3.92 1s62A4 GLU 60 H 0.01 0.27 0.55 -0.55 8.60 8.88 1s62A4 GLU 60 HA 0.01 0.05 0.45 -0.75 4.29 4.04 1s62A4 GLU 60 HB2 0.01 -0.00 0.18 -0.04 2.09 2.24 1s62A4 GLU 60 HB3 0.01 -0.04 0.06 -0.04 1.99 1.99 1s62A4 GLU 60 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 1s62A4 GLU 60 HG3 0.01 0.00 0.07 -0.04 2.34 2.37 1s62A4 GLY 61 H 0.02 0.41 0.19 -0.55 8.43 8.50 1s62A4 GLY 61 HA2 0.01 0.24 0.75 -0.51 4.01 4.50 1s62A4 GLY 61 HA3 0.01 -0.04 0.29 -0.51 4.01 3.76 1s62A4 GLY 62 H 0.01 0.13 0.12 -0.55 8.43 8.14 1s62A4 GLY 62 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 1s62A4 GLY 62 HA3 0.02 0.02 0.87 -0.51 4.01 4.41 1s62A4 ASP 63 H 0.01 0.82 0.41 -0.55 8.40 9.09 1s62A4 ASP 63 HA -0.01 0.15 0.56 -0.75 4.63 4.58 1s62A4 ASP 63 HB2 -0.02 0.03 0.23 -0.04 2.71 2.91 1s62A4 ASP 63 HB3 -0.05 -0.10 0.16 -0.04 2.70 2.67 1s62A4 PRO 64 HA -0.01 0.15 0.34 -0.51 4.44 4.41 1s62A4 PRO 64 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.27 1s62A4 PRO 64 HB3 -0.01 0.12 0.12 -0.04 2.02 2.21 1s62A4 PRO 64 HG2 -0.01 -0.05 0.15 -0.04 2.03 2.07 1s62A4 PRO 64 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 1s62A4 PRO 64 HD2 -0.01 0.03 0.31 -0.04 3.68 3.97 1s62A4 PRO 64 HD3 -0.01 0.33 0.29 -0.04 3.65 4.22 1s62A4 ALA 65 H -0.05 0.15 -0.11 -0.55 8.40 7.85 1s62A4 ALA 65 HA -0.05 0.13 0.41 -0.75 4.34 4.07 1s62A4 ALA 65 HB3 -0.10 0.03 0.05 -0.04 1.41 1.34 1s62A4 LEU 66 H -0.14 0.03 -0.36 -0.55 8.37 7.36 1s62A4 LEU 66 HA -0.30 0.12 0.41 -0.75 4.35 3.83 1s62A4 LEU 66 HB2 -0.18 -0.05 -0.02 -0.04 1.64 1.35 1s62A4 LEU 66 HB3 -0.03 0.10 -0.00 -0.04 1.64 1.67 1s62A4 LEU 66 HG 0.21 0.02 -0.32 -0.04 1.64 1.51 1s62A4 LEU 66 HD13 0.06 0.00 -0.07 -0.04 0.93 0.88 1s62A4 LEU 66 HD23 0.02 -0.02 -0.36 -0.04 0.89 0.49 1s62A4 CYS 67 H -0.01 0.74 -0.07 -0.55 8.50 8.61 1s62A4 CYS 67 HA 0.05 0.03 0.34 -0.75 4.58 4.24 1s62A4 CYS 67 HB2 0.00 0.06 0.02 -0.04 2.97 3.01 1s62A4 CYS 67 HB3 0.01 -0.01 -0.07 -0.04 2.97 2.86 1s62A4 GLN 68 H -0.01 0.59 -0.20 -0.55 8.47 8.31 1s62A4 GLN 68 HA -0.00 0.06 0.41 -0.75 4.36 4.08 1s62A4 GLN 68 HB2 -0.01 0.07 0.15 -0.04 2.15 2.32 1s62A4 GLN 68 HB3 0.00 -0.03 0.02 -0.04 2.02 1.97 1s62A4 GLN 68 HG2 -0.01 0.15 0.07 -0.04 2.40 2.57 1s62A4 GLN 68 HG3 -0.00 -0.05 0.01 -0.04 2.39 2.31 1s62A4 GLN 68 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 1s62A4 GLN 68 HE22 -0.00 0.02 0.02 -0.04 7.69 7.68 1s62A4 ALA 69 H 0.02 0.30 -0.39 -0.55 8.40 7.78 1s62A4 ALA 69 HA 0.09 0.05 0.47 -0.75 4.34 4.20 1s62A4 ALA 69 HB3 0.18 0.05 0.10 -0.04 1.41 1.69 1s62A4 ALA 70 H 0.07 0.44 -0.25 -0.55 8.40 8.11 1s62A4 ALA 70 HA -0.22 0.04 0.35 -0.75 4.34 3.75 1s62A4 ALA 70 HB3 -0.15 0.02 0.02 -0.04 1.41 1.25 1s62A4 LEU 71 H -0.02 0.35 -0.54 -0.55 8.37 7.61 1s62A4 LEU 71 HA -0.07 0.02 0.35 -0.75 4.35 3.90 1s62A4 LEU 71 HB2 -0.01 0.26 0.16 -0.04 1.64 2.01 1s62A4 LEU 71 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.55 1s62A4 LEU 71 HG -0.02 0.22 0.03 -0.04 1.64 1.83 1s62A4 LEU 71 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1s62A4 LEU 71 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.70 1s62A4 ALA 72 H -0.01 0.31 -0.22 -0.55 8.40 7.94 1s62A4 ALA 72 HA -0.02 0.05 0.43 -0.75 4.34 4.05 1s62A4 ALA 72 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 1s62A4 ALA 73 H -0.07 0.39 -0.19 -0.55 8.40 7.98 1s62A4 ALA 73 HA -0.09 0.12 0.39 -0.75 4.34 4.01 1s62A4 ALA 73 HB3 -0.40 0.02 -0.01 -0.04 1.41 0.98 1s62A4 ALA 74 H -0.18 0.73 -0.12 -0.55 8.40 8.28 1s62A4 ALA 74 HA -0.18 -0.00 0.39 -0.75 4.34 3.80 1s62A4 ALA 74 HB3 -0.15 0.00 0.07 -0.04 1.41 1.28 1s62A4 LYS 75 H -0.08 0.30 -0.45 -0.55 8.42 7.64 1s62A4 LYS 75 HA -0.05 0.04 0.51 -0.75 4.32 4.08 1s62A4 LYS 75 HB2 -0.03 0.10 0.21 -0.04 1.87 2.10 1s62A4 LYS 75 HB3 -0.02 -0.07 0.03 -0.04 1.79 1.69 1s62A4 LYS 75 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.40 1s62A4 LYS 75 HG3 -0.04 0.04 0.03 -0.04 1.46 1.45 1s62A4 LYS 75 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.53 1s62A4 LYS 75 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 1s62A4 LYS 75 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1s62A4 LYS 75 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1s62A4 LEU 76 H -0.06 0.26 -0.39 -0.55 8.37 7.63 1s62A4 LEU 76 HA -0.02 0.01 0.57 -0.75 4.35 4.16 1s62A4 LEU 76 HB2 -0.03 0.12 0.21 -0.04 1.64 1.89 1s62A4 LEU 76 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.60 1s62A4 LEU 76 HG -0.00 -0.05 0.03 -0.04 1.64 1.58 1s62A4 LEU 76 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1s62A4 LEU 76 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 1s62A4 ALA 77 H -0.08 0.12 -0.54 -0.55 8.40 7.35 1s62A4 ALA 77 HA -0.06 0.07 0.55 -0.75 4.34 4.15 1s62A4 ALA 77 HB3 -0.11 -0.02 -0.09 -0.04 1.41 1.14 1s62A4 LYS 78 H -0.06 0.14 0.01 -0.55 8.42 7.95 1s62A4 LYS 78 HA -0.05 0.19 0.87 -0.75 4.32 4.58 1s62A4 LYS 78 HB2 -0.04 -0.05 0.11 -0.04 1.87 1.86 1s62A4 LYS 78 HB3 -0.03 -0.01 -0.04 -0.04 1.79 1.67 1s62A4 LYS 78 HG2 -0.03 0.12 -0.41 -0.04 1.46 1.09 1s62A4 LYS 78 HG3 -0.02 -0.08 -0.08 -0.04 1.46 1.24 1s62A4 LYS 78 HD2 -0.02 -0.09 -0.05 -0.04 1.69 1.48 1s62A4 LYS 78 HD3 -0.03 0.19 -0.02 -0.04 1.68 1.79 1s62A4 LYS 78 HE2 -0.02 0.20 -0.08 -0.04 2.99 3.05 1s62A4 LYS 78 HE3 -0.02 -0.04 -0.09 -0.04 2.99 2.80 1s62A4 ILE 79 H -0.07 0.17 -0.06 -0.55 8.25 7.74 1s62A4 ILE 79 HA -0.14 0.03 0.44 -0.75 4.18 3.76 1s62A4 ILE 79 HB -0.06 0.37 0.17 -0.04 1.89 2.33 1s62A4 ILE 79 HG12 -0.09 -0.00 0.01 -0.04 1.49 1.36 1s62A4 ILE 79 HG13 -0.10 -0.03 0.01 -0.04 1.21 1.05 1s62A4 ILE 79 HG23 -0.19 -0.01 0.01 -0.04 0.93 0.70 1s62A4 ILE 79 HD13 -0.17 -0.02 -0.06 -0.04 0.88 0.59 1s62A4 PRO 80 HA -0.02 0.04 0.40 -0.51 4.44 4.35 1s62A4 PRO 80 HB2 0.03 0.07 -0.12 -0.04 2.28 2.22 1s62A4 PRO 80 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1s62A4 PRO 80 HG2 -0.06 -0.02 -0.00 -0.04 2.03 1.91 1s62A4 PRO 80 HG3 -0.07 -0.01 0.05 -0.04 2.03 1.96 1s62A4 PRO 80 HD2 -0.24 0.03 0.21 -0.04 3.68 3.64 1s62A4 PRO 80 HD3 -0.11 0.23 0.23 -0.04 3.65 3.96 1s62A4 LYS 81 H -0.00 0.04 0.10 -0.55 8.42 8.01 1s62A4 LYS 81 HA -0.01 0.11 0.23 -0.75 4.32 3.90 1s62A4 LYS 81 HB2 -0.02 -0.00 0.13 -0.04 1.87 1.94 1s62A4 LYS 81 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.69 1s62A4 LYS 81 HG2 -0.07 0.08 -0.12 -0.04 1.46 1.31 1s62A4 LYS 81 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.37 1s62A4 LYS 81 HD2 -0.06 0.10 -0.18 -0.04 1.69 1.51 1s62A4 LYS 81 HD3 -0.07 0.01 0.01 -0.04 1.68 1.59 1s62A4 LYS 81 HE2 -0.03 -0.06 -0.00 -0.04 2.99 2.86 1s62A4 LYS 81 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1s62A4 PRO 82 HA 0.07 0.02 0.23 -0.51 4.44 4.25 1s62A4 PRO 82 HB2 -0.17 -0.02 -0.01 -0.04 2.28 2.04 1s62A4 PRO 82 HB3 -0.03 -0.08 -0.10 -0.04 2.02 1.77 1s62A4 PRO 82 HG2 -0.48 0.01 -0.03 -0.04 2.03 1.49 1s62A4 PRO 82 HG3 0.11 0.05 -0.02 -0.04 2.03 2.13 1s62A4 PRO 82 HD2 -0.11 0.10 -0.01 -0.04 3.68 3.62 1s62A4 PRO 82 HD3 0.04 0.30 0.13 -0.04 3.65 4.08 1s62A4 PRO 83 HA -0.00 0.16 0.50 -0.51 4.44 4.59 1s62A4 PRO 83 HB2 0.01 -0.11 0.15 -0.04 2.28 2.29 1s62A4 PRO 83 HB3 0.02 0.08 0.10 -0.04 2.02 2.17 1s62A4 PRO 83 HG2 0.06 -0.06 0.10 -0.04 2.03 2.09 1s62A4 PRO 83 HG3 0.10 0.14 0.04 -0.04 2.03 2.27 1s62A4 PRO 83 HD2 -0.13 -0.01 0.10 -0.04 3.68 3.60 1s62A4 PRO 83 HD3 0.16 0.26 0.05 -0.04 3.65 4.08 1s62A4 SER 84 H -0.04 0.14 0.09 -0.55 8.46 8.10 1s62A4 SER 84 HA -0.01 0.13 0.55 -0.75 4.49 4.40 1s62A4 SER 84 HB2 -0.03 -0.19 0.04 -0.04 3.95 3.73 1s62A4 SER 84 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 1s62A4 GLN 85 H -0.00 0.25 0.20 -0.55 8.47 8.37 1s62A4 GLN 85 HA 0.05 0.19 0.35 -0.75 4.36 4.19 1s62A4 GLN 85 HB2 0.05 0.03 0.06 -0.04 2.15 2.25 1s62A4 GLN 85 HB3 0.02 0.14 0.11 -0.04 2.02 2.25 1s62A4 GLN 85 HG2 0.01 -0.12 0.16 -0.04 2.40 2.40 1s62A4 GLN 85 HG3 0.02 0.01 -0.07 -0.04 2.39 2.31 1s62A4 GLN 85 HE21 0.00 -0.05 0.04 -0.04 6.97 6.92 1s62A4 GLN 85 HE22 0.00 0.04 0.02 -0.04 7.69 7.71 1s62A4 ALA 86 H 0.00 0.07 -0.26 -0.55 8.40 7.67 1s62A4 ALA 86 HA 0.00 0.14 0.36 -0.75 4.34 4.09 1s62A4 ALA 86 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1s62A4 VAL 87 H -0.03 0.27 -0.58 -0.55 8.24 7.36 1s62A4 VAL 87 HA 0.01 0.05 0.48 -0.75 4.13 3.91 1s62A4 VAL 87 HB -0.18 -0.09 0.05 -0.04 2.12 1.87 1s62A4 VAL 87 HG13 -0.70 0.05 -0.19 -0.04 0.97 0.10 1s62A4 VAL 87 HG23 -0.21 -0.01 -0.13 -0.04 0.95 0.57 1s62A4 TYR 88 H 0.08 0.23 -0.28 -0.55 8.29 7.77 1s62A4 TYR 88 HA 0.03 0.15 0.44 -0.75 4.56 4.44 1s62A4 TYR 88 HB2 -0.03 0.02 -0.01 -0.04 3.06 3.00 1s62A4 TYR 88 HB3 -0.01 0.05 0.06 -0.04 2.98 3.03 1s62A4 TYR 88 HD2 0.03 -0.02 -0.10 -0.04 7.15 7.02 1s62A4 TYR 88 HE2 0.03 0.01 -0.22 -0.04 6.85 6.64 1s62A4 GLU 89 H 0.04 0.45 -0.09 -0.55 8.60 8.46 1s62A4 GLU 89 HA -0.16 0.10 0.38 -0.75 4.29 3.86 1s62A4 GLU 89 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.08 1s62A4 GLU 89 HB3 -0.00 0.01 0.07 -0.04 1.99 2.03 1s62A4 GLU 89 HG2 -0.01 -0.01 0.12 -0.04 2.34 2.41 1s62A4 GLU 89 HG3 -0.03 0.03 -0.15 -0.04 2.34 2.15 1s62A4 VAL 90 H -0.04 0.09 -0.75 -0.55 8.24 6.99 1s62A4 VAL 90 HA -0.13 0.15 0.72 -0.75 4.13 4.12 1s62A4 VAL 90 HB -0.09 0.05 0.12 -0.04 2.12 2.16 1s62A4 VAL 90 HG13 -0.36 -0.02 -0.09 -0.04 0.97 0.46 1s62A4 VAL 90 HG23 -0.07 0.04 0.01 -0.04 0.95 0.90 1s62A4 PHE 91 H 0.10 0.47 -0.01 -0.55 8.34 8.34 1s62A4 PHE 91 HA 0.01 0.08 0.65 -0.75 4.62 4.60 1s62A4 PHE 91 HB2 0.08 0.21 0.20 -0.04 3.15 3.60 1s62A4 PHE 91 HB3 0.14 0.00 0.21 -0.04 3.06 3.37 1s62A4 PHE 91 HD2 0.06 0.12 0.09 -0.04 7.28 7.51 1s62A4 PHE 91 HE2 0.10 -0.00 0.05 -0.04 7.38 7.48 1s62A4 PHE 91 HZ 0.10 -0.06 0.04 -0.04 7.32 7.36 1s62A4 LYS 92 H -0.12 0.15 -0.94 -0.55 8.42 6.95 1s62A4 LYS 92 HA -0.26 0.12 0.54 -0.75 4.32 3.96 1s62A4 LYS 92 HB2 -0.26 0.08 -0.00 -0.04 1.87 1.65 1s62A4 LYS 92 HB3 -0.17 -0.04 -0.08 -0.04 1.79 1.46 1s62A4 LYS 92 HG2 -0.40 0.02 0.07 -0.04 1.46 1.10 1s62A4 LYS 92 HG3 -1.16 0.09 -0.04 -0.04 1.46 0.30 1s62A4 LYS 92 HD2 -0.17 -0.00 -0.01 -0.04 1.69 1.47 1s62A4 LYS 92 HD3 -0.15 -0.04 -0.02 -0.04 1.68 1.43 1s62A4 LYS 92 HE2 -0.34 -0.01 -0.12 -0.04 2.99 2.48 1s62A4 LYS 92 HE3 -0.21 -0.02 -0.05 -0.04 2.99 2.66 1s62A4 ASN 93 H -0.06 0.16 -0.18 -0.55 8.53 7.91 1s62A4 ASN 93 HA 0.01 0.23 0.60 -0.75 4.76 4.83 1s62A4 ASN 93 HB2 -0.02 -0.03 0.17 -0.04 2.88 2.96 1s62A4 ASN 93 HB3 -0.03 0.06 -0.13 -0.04 2.79 2.65 1s62A4 ASN 93 HD21 -0.03 -0.02 0.08 -0.04 7.03 7.03 1s62A4 ASN 93 HD22 -0.04 -0.02 0.00 -0.04 7.74 7.64 1s62A4 ALA 94 H 0.05 0.14 -0.15 -0.55 8.40 7.89 1s62A4 ALA 94 HA -0.03 0.17 0.94 -0.75 4.34 4.67 1s62A4 ALA 94 HB3 -0.20 0.02 0.15 -0.04 1.41 1.34 1s62A4 PRO 95 HA 0.06 -0.05 0.58 -0.51 4.44 4.52 1s62A4 PRO 95 HB2 0.03 -0.01 -0.08 -0.04 2.28 2.18 1s62A4 PRO 95 HB3 0.03 -0.07 0.13 -0.04 2.02 2.07 1s62A4 PRO 95 HG2 0.01 -0.00 0.05 -0.04 2.03 2.05 1s62A4 PRO 95 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 1s62A4 PRO 95 HD2 0.01 0.03 0.23 -0.04 3.68 3.90 1s62A4 PRO 95 HD3 0.00 0.54 0.37 -0.04 3.65 4.52 1s62A4 LEU 96 H 0.05 0.40 0.27 -0.55 8.37 8.55 1s62A4 LEU 96 HA 0.11 0.12 0.82 -0.75 4.35 4.65 1s62A4 LEU 96 HB2 0.04 0.03 0.08 -0.04 1.64 1.75 1s62A4 LEU 96 HB3 0.03 -0.06 -0.11 -0.04 1.64 1.47 1s62A4 LEU 96 HG 0.00 0.01 -0.06 -0.04 1.64 1.55 1s62A4 LEU 96 HD13 0.07 0.01 -0.20 -0.04 0.93 0.77 1s62A4 LEU 96 HD23 0.16 0.02 0.04 -0.04 0.89 1.07 1s62A4 ASP 97 H 0.09 0.19 0.16 -0.55 8.40 8.29 1s62A4 ASP 97 HA 0.08 0.12 0.89 -0.75 4.63 4.97 1s62A4 ASP 97 HB2 0.05 0.01 0.06 -0.04 2.71 2.78 1s62A4 ASP 97 HB3 0.05 -0.00 0.05 -0.04 2.70 2.76 1s62A4 PHE 98 H 0.16 0.71 0.41 -0.55 8.34 9.06 1s62A4 PHE 98 HA -0.05 0.20 1.02 -0.75 4.62 5.04 1s62A4 PHE 98 HB2 -0.05 0.04 -0.16 -0.04 3.15 2.94 1s62A4 PHE 98 HB3 -0.02 -0.07 -0.03 -0.04 3.06 2.89 1s62A4 PHE 98 HD2 -0.08 -0.03 -0.09 -0.04 7.28 7.04 1s62A4 PHE 98 HE2 -0.01 0.05 -0.06 -0.04 7.38 7.31 1s62A4 PHE 98 HZ -0.12 0.07 -0.11 -0.04 7.32 7.12 1s62A4 LYS 99 H -0.82 0.32 0.16 -0.55 8.42 7.53 1s62A4 LYS 99 HA -0.33 0.14 0.77 -0.75 4.32 4.15 1s62A4 LYS 99 HB2 -0.12 -0.06 -0.17 -0.04 1.87 1.49 1s62A4 LYS 99 HB3 -0.11 0.06 -0.11 -0.04 1.79 1.59 1s62A4 LYS 99 HG2 -0.08 0.23 0.26 -0.04 1.46 1.83 1s62A4 LYS 99 HG3 -0.05 -0.08 -0.02 -0.04 1.46 1.26 1s62A4 LYS 99 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 1s62A4 LYS 99 HD3 -0.02 0.05 -0.00 -0.04 1.68 1.66 1s62A4 LYS 99 HE2 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1s62A4 LYS 99 HE3 -0.01 0.00 -0.19 -0.04 2.99 2.75 1s62A4 PRO 100 HA -0.01 0.11 0.42 -0.51 4.44 4.45 1s62A4 PRO 100 HB2 0.03 -0.06 0.14 -0.04 2.28 2.34 1s62A4 PRO 100 HB3 0.05 0.22 -0.01 -0.04 2.02 2.24 1s62A4 PRO 100 HG2 0.02 -0.21 -0.13 -0.04 2.03 1.67 1s62A4 PRO 100 HG3 0.04 0.04 -0.09 -0.04 2.03 1.98 1s62A4 PRO 100 HD2 -0.08 0.09 0.25 -0.04 3.68 3.89 1s62A4 PRO 100 HD3 -0.15 0.12 0.15 -0.04 3.65 3.73 1s62A4 HIS 101 H 0.09 0.19 0.29 -0.55 8.41 8.44 1s62A4 HIS 101 HA 0.02 0.03 0.47 -0.75 4.63 4.39 1s62A4 HIS 101 HB2 0.15 0.06 0.25 -0.04 3.26 3.68 1s62A4 HIS 101 HB3 0.09 -0.04 0.08 -0.04 3.20 3.29 1s62A4 HIS 101 HD2 -0.02 0.00 -0.03 -0.04 6.97 6.88 1s62A4 HIS 101 HE1 0.07 -0.06 -0.12 -0.04 7.75 7.60 1s62A4 HIS 102 H 0.16 0.42 0.22 -0.55 8.41 8.66 1s62A4 HIS 102 HA 0.03 0.14 0.38 -0.75 4.63 4.43 1s62A4 HIS 102 HB2 0.04 0.03 -0.41 -0.04 3.26 2.89 1s62A4 HIS 102 HB3 0.02 0.01 -0.02 -0.04 3.20 3.17 1s62A4 HIS 102 HD2 0.02 0.03 0.05 -0.04 6.97 7.03 1s62A4 HIS 102 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69