============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 0.245 134.589 69.663 -99.200 -91.000 TYR 13 0.840 -10.242 131.224 59.030 -99.200 -91.000 TYR 32 0.840 -4.341 122.800 58.653 -99.200 -91.000 TYR 45 0.840 -6.693 133.704 77.247 -99.200 -91.000 TYR 51 0.840 -11.632 137.912 76.238 -99.200 -91.000 HIS 55 0.900 -18.584 147.284 77.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1sR1 GLU 19 HA -0.06 0.01 0.03 -0.75 4.29 3.52 3i1sR1 GLU 19 HB2 -0.12 -0.00 -0.07 -0.04 2.09 1.86 3i1sR1 GLU 19 HB3 -0.05 0.02 -0.01 -0.04 1.99 1.90 3i1sR1 GLU 19 HG2 -0.19 0.04 -0.43 -0.04 2.34 1.73 3i1sR1 GLU 19 HG3 -0.29 -0.01 -0.08 -0.04 2.34 1.92 3i1sR1 ILE 20 H -0.06 0.18 0.07 -0.55 8.25 7.90 3i1sR1 ILE 20 HA -0.08 0.08 0.48 -0.75 4.18 3.90 3i1sR1 ILE 20 HB -0.06 -0.01 0.09 -0.04 1.89 1.87 3i1sR1 ILE 20 HG12 -0.06 -0.00 0.03 -0.04 1.49 1.42 3i1sR1 ILE 20 HG13 -0.06 0.00 0.10 -0.04 1.21 1.21 3i1sR1 ILE 20 HG23 -0.05 0.00 -0.04 -0.04 0.93 0.80 3i1sR1 ILE 20 HD13 -0.04 -0.00 0.00 -0.04 0.88 0.80 3i1sR1 ASP 21 H -0.06 0.27 -0.33 -0.55 8.40 7.73 3i1sR1 ASP 21 HA -0.17 0.12 0.47 -0.75 4.63 4.30 3i1sR1 ASP 21 HB2 -0.14 -0.01 -0.18 -0.04 2.71 2.34 3i1sR1 ASP 21 HB3 -0.33 -0.21 -0.09 -0.04 2.70 2.03 3i1sR1 TYR 22 H -0.23 0.22 0.08 -0.55 8.29 7.81 3i1sR1 TYR 22 HA 0.00 0.13 0.40 -0.75 4.56 4.34 3i1sR1 TYR 22 HB2 0.01 0.03 -0.06 -0.04 3.06 2.99 3i1sR1 TYR 22 HB3 0.01 0.06 0.10 -0.04 2.98 3.11 3i1sR1 TYR 22 HD2 0.01 0.05 -0.10 -0.04 7.15 7.08 3i1sR1 TYR 22 HE2 0.02 0.05 0.01 -0.04 6.85 6.89 3i1sR1 LYS 23 H -0.92 0.08 -0.13 -0.55 8.42 6.89 3i1sR1 LYS 23 HA 0.13 0.12 0.26 -0.75 4.32 4.07 3i1sR1 LYS 23 HB2 -0.08 0.05 0.01 -0.04 1.87 1.81 3i1sR1 LYS 23 HB3 -0.02 0.06 0.08 -0.04 1.79 1.86 3i1sR1 LYS 23 HG2 -0.93 -0.17 0.05 -0.04 1.46 0.38 3i1sR1 LYS 23 HG3 -0.28 0.03 -0.08 -0.04 1.46 1.09 3i1sR1 LYS 23 HD2 -0.13 0.04 -0.01 -0.04 1.69 1.54 3i1sR1 LYS 23 HD3 -0.31 0.02 0.02 -0.04 1.68 1.38 3i1sR1 LYS 23 HE2 -0.14 0.03 0.01 -0.04 2.99 2.85 3i1sR1 LYS 23 HE3 -0.44 -0.04 0.04 -0.04 2.99 2.51 3i1sR1 ASP 24 H -0.10 0.16 -0.79 -0.55 8.40 7.13 3i1sR1 ASP 24 HA -0.01 0.11 0.60 -0.75 4.63 4.56 3i1sR1 ASP 24 HB2 -0.04 -0.03 0.05 -0.04 2.71 2.65 3i1sR1 ASP 24 HB3 -0.01 0.21 0.12 -0.04 2.70 2.98 3i1sR1 ILE 25 H 0.03 0.60 -0.84 -0.55 8.25 7.49 3i1sR1 ILE 25 HA 0.06 0.07 0.22 -0.75 4.18 3.77 3i1sR1 ILE 25 HB 0.05 0.03 0.04 -0.04 1.89 1.97 3i1sR1 ILE 25 HG12 0.03 -0.01 0.00 -0.04 1.49 1.47 3i1sR1 ILE 25 HG13 0.03 -0.00 -0.42 -0.04 1.21 0.77 3i1sR1 ILE 25 HG23 0.08 0.06 0.01 -0.04 0.93 1.04 3i1sR1 ILE 25 HD13 0.04 0.01 -0.02 -0.04 0.88 0.86 3i1sR1 ALA 26 H 0.03 0.02 -1.05 -0.55 8.40 6.84 3i1sR1 ALA 26 HA 0.02 0.15 0.45 -0.75 4.34 4.20 3i1sR1 ALA 26 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 3i1sR1 THR 27 H 0.05 0.56 0.09 -0.55 8.28 8.44 3i1sR1 THR 27 HA 0.05 0.20 0.86 -0.75 4.39 4.75 3i1sR1 THR 27 HB 0.17 -0.00 0.04 -0.04 4.32 4.49 3i1sR1 THR 27 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.18 3i1sR1 LEU 28 H 0.09 0.24 -0.06 -0.55 8.37 8.09 3i1sR1 LEU 28 HA 0.23 0.06 0.44 -0.75 4.35 4.32 3i1sR1 LEU 28 HB2 0.07 0.06 0.01 -0.04 1.64 1.74 3i1sR1 LEU 28 HB3 0.07 0.02 -0.03 -0.04 1.64 1.66 3i1sR1 LEU 28 HG 0.05 -0.02 -0.02 -0.04 1.64 1.62 3i1sR1 LEU 28 HD13 0.05 0.03 -0.19 -0.04 0.93 0.78 3i1sR1 LEU 28 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.83 3i1sR1 LYS 29 H 0.06 0.30 -0.39 -0.55 8.42 7.83 3i1sR1 LYS 29 HA 0.03 0.10 0.40 -0.75 4.32 4.10 3i1sR1 LYS 29 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 3i1sR1 LYS 29 HB3 0.02 0.04 0.09 -0.04 1.79 1.91 3i1sR1 LYS 29 HG2 0.02 -0.04 0.08 -0.04 1.46 1.48 3i1sR1 LYS 29 HG3 0.03 -0.17 -0.22 -0.04 1.46 1.06 3i1sR1 LYS 29 HD2 -0.01 -0.05 -0.14 -0.04 1.69 1.45 3i1sR1 LYS 29 HD3 -0.00 -0.07 0.00 -0.04 1.68 1.57 3i1sR1 LYS 29 HE2 -0.01 0.56 0.07 -0.04 2.99 3.57 3i1sR1 LYS 29 HE3 -0.03 0.12 -0.83 -0.04 2.99 2.22 3i1sR1 ASN 30 H 0.03 0.23 -0.94 -0.55 8.53 7.31 3i1sR1 ASN 30 HA -0.12 0.10 0.63 -0.75 4.76 4.61 3i1sR1 ASN 30 HB2 -0.14 -0.02 0.10 -0.04 2.88 2.77 3i1sR1 ASN 30 HB3 -0.47 0.19 0.13 -0.04 2.79 2.60 3i1sR1 ASN 30 HD21 -0.41 -0.04 -0.03 -0.04 7.03 6.51 3i1sR1 ASN 30 HD22 -1.09 0.01 -0.04 -0.04 7.74 6.58 3i1sR1 TYR 31 H 0.16 0.33 -0.16 -0.55 8.29 8.08 3i1sR1 TYR 31 HA 0.00 0.13 0.60 -0.75 4.56 4.55 3i1sR1 TYR 31 HB2 0.01 0.05 0.13 -0.04 3.06 3.20 3i1sR1 TYR 31 HB3 0.01 -0.03 0.18 -0.04 2.98 3.10 3i1sR1 TYR 31 HD2 0.01 0.04 0.04 -0.04 7.15 7.20 3i1sR1 TYR 31 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.76 3i1sR1 ILE 32 H 0.03 0.30 -0.51 -0.55 8.25 7.51 3i1sR1 ILE 32 HA 0.04 0.04 1.14 -0.75 4.18 4.64 3i1sR1 ILE 32 HB 0.01 0.14 -0.11 -0.04 1.89 1.89 3i1sR1 ILE 32 HG12 0.02 -0.04 -0.06 -0.04 1.49 1.37 3i1sR1 ILE 32 HG13 0.03 -0.06 -0.02 -0.04 1.21 1.11 3i1sR1 ILE 32 HG23 0.03 -0.03 -0.19 -0.04 0.93 0.71 3i1sR1 ILE 32 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 3i1sR1 THR 33 H 0.01 0.61 0.20 -0.55 8.28 8.56 3i1sR1 THR 33 HA 0.00 0.09 0.34 -0.75 4.39 4.07 3i1sR1 THR 33 HB 0.00 -0.04 0.09 -0.04 4.32 4.33 3i1sR1 THR 33 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 3i1sR1 GLU 34 H -0.00 0.14 0.15 -0.55 8.60 8.34 3i1sR1 GLU 34 HA 0.00 0.23 0.51 -0.75 4.29 4.28 3i1sR1 GLU 34 HB2 -0.00 -0.06 0.12 -0.04 2.09 2.10 3i1sR1 GLU 34 HB3 -0.00 0.02 0.20 -0.04 1.99 2.17 3i1sR1 GLU 34 HG2 -0.01 0.01 0.07 -0.04 2.34 2.38 3i1sR1 GLU 34 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.33 3i1sR1 SER 35 H 0.00 -0.15 -0.93 -0.55 8.46 6.84 3i1sR1 SER 35 HA 0.01 0.21 0.80 -0.75 4.49 4.75 3i1sR1 SER 35 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 3i1sR1 SER 35 HB3 0.01 0.02 -0.03 -0.04 3.93 3.88 3i1sR1 GLY 36 H 0.01 0.45 -0.10 -0.55 8.43 8.24 3i1sR1 GLY 36 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 3i1sR1 GLY 36 HA3 0.01 0.56 0.82 -0.51 4.01 4.90 3i1sR1 LYS 37 H 0.00 -0.15 -0.19 -0.55 8.42 7.52 3i1sR1 LYS 37 HA -0.02 0.16 0.32 -0.75 4.32 4.03 3i1sR1 LYS 37 HB2 0.00 -0.12 -0.01 -0.04 1.87 1.70 3i1sR1 LYS 37 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 3i1sR1 LYS 37 HG2 -0.00 0.04 -0.04 -0.04 1.46 1.41 3i1sR1 LYS 37 HG3 0.00 0.07 -0.14 -0.04 1.46 1.35 3i1sR1 LYS 37 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 3i1sR1 LYS 37 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.53 3i1sR1 LYS 37 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 3i1sR1 LYS 37 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 3i1sR1 ILE 38 H -0.01 0.12 0.14 -0.55 8.25 7.95 3i1sR1 ILE 38 HA 0.02 0.26 0.93 -0.75 4.18 4.63 3i1sR1 ILE 38 HB -0.01 -0.09 0.20 -0.04 1.89 1.94 3i1sR1 ILE 38 HG12 -0.02 0.11 -0.03 -0.04 1.49 1.51 3i1sR1 ILE 38 HG13 -0.04 -0.03 0.04 -0.04 1.21 1.14 3i1sR1 ILE 38 HG23 0.01 0.04 -0.07 -0.04 0.93 0.87 3i1sR1 ILE 38 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 3i1sR1 VAL 39 H 0.05 0.35 0.20 -0.55 8.24 8.29 3i1sR1 VAL 39 HA 0.02 -0.01 0.26 -0.75 4.13 3.65 3i1sR1 VAL 39 HB 0.06 0.03 -0.03 -0.04 2.12 2.14 3i1sR1 VAL 39 HG13 0.02 -0.03 0.01 -0.04 0.97 0.93 3i1sR1 VAL 39 HG23 0.04 0.09 -0.19 -0.04 0.95 0.84 3i1sR1 PRO 40 HA 0.02 0.12 0.41 -0.51 4.44 4.48 3i1sR1 PRO 40 HB2 0.02 -0.25 0.06 -0.04 2.28 2.07 3i1sR1 PRO 40 HB3 0.01 0.03 0.18 -0.04 2.02 2.19 3i1sR1 PRO 40 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 3i1sR1 PRO 40 HG3 0.01 0.11 0.13 -0.04 2.03 2.24 3i1sR1 PRO 40 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 3i1sR1 PRO 40 HD3 0.02 0.19 0.21 -0.04 3.65 4.02 3i1sR1 SER 41 H 0.01 0.15 0.19 -0.55 8.46 8.27 3i1sR1 SER 41 HA 0.03 0.13 0.60 -0.75 4.49 4.50 3i1sR1 SER 41 HB2 0.01 0.36 0.11 -0.04 3.95 4.39 3i1sR1 SER 41 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 3i1sR1 ARG 42 H 0.01 0.01 -0.12 -0.55 8.46 7.81 3i1sR1 ARG 42 HA 0.01 0.14 0.42 -0.75 4.34 4.15 3i1sR1 ARG 42 HB2 0.01 0.09 -0.04 -0.04 1.90 1.92 3i1sR1 ARG 42 HB3 0.01 0.01 0.07 -0.04 1.80 1.85 3i1sR1 ARG 42 HG2 0.01 -0.17 0.08 -0.04 1.67 1.55 3i1sR1 ARG 42 HG3 0.01 0.04 0.01 -0.04 1.67 1.69 3i1sR1 ARG 42 HD2 0.01 0.00 0.04 -0.04 3.22 3.23 3i1sR1 ARG 42 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 3i1sR1 ILE 43 H 0.02 0.01 -0.18 -0.55 8.25 7.55 3i1sR1 ILE 43 HA 0.01 0.07 0.34 -0.75 4.18 3.85 3i1sR1 ILE 43 HB 0.03 0.01 0.06 -0.04 1.89 1.95 3i1sR1 ILE 43 HG12 0.02 -0.15 0.07 -0.04 1.49 1.39 3i1sR1 ILE 43 HG13 0.02 0.03 0.05 -0.04 1.21 1.27 3i1sR1 ILE 43 HG23 0.01 0.02 -0.08 -0.04 0.93 0.83 3i1sR1 ILE 43 HD13 0.01 0.01 -0.00 -0.04 0.88 0.85 3i1sR1 THR 44 H 0.05 0.29 -0.16 -0.55 8.28 7.91 3i1sR1 THR 44 HA 0.05 0.05 0.23 -0.75 4.39 3.96 3i1sR1 THR 44 HB 0.24 -0.00 0.03 -0.04 4.32 4.55 3i1sR1 THR 44 HG23 0.15 0.08 0.00 -0.04 1.22 1.41 3i1sR1 GLY 45 H 0.03 0.18 -0.79 -0.55 8.43 7.31 3i1sR1 GLY 45 HA2 0.01 0.02 0.27 -0.51 4.01 3.80 3i1sR1 GLY 45 HA3 0.02 0.05 0.54 -0.51 4.01 4.11 3i1sR1 THR 46 H 0.04 0.10 -0.08 -0.55 8.28 7.79 3i1sR1 THR 46 HA -0.01 0.06 0.63 -0.75 4.39 4.32 3i1sR1 THR 46 HB 0.05 0.05 0.00 -0.04 4.32 4.38 3i1sR1 THR 46 HG23 -0.01 0.00 0.10 -0.04 1.22 1.27 3i1sR1 ARG 47 H -0.10 0.13 0.16 -0.55 8.46 8.10 3i1sR1 ARG 47 HA -0.04 0.10 0.37 -0.75 4.34 4.01 3i1sR1 ARG 47 HB2 -0.09 -0.08 0.13 -0.04 1.90 1.83 3i1sR1 ARG 47 HB3 -0.14 0.13 0.15 -0.04 1.80 1.90 3i1sR1 ARG 47 HG2 -0.32 -0.00 0.05 -0.04 1.67 1.36 3i1sR1 ARG 47 HG3 -0.16 -0.27 -0.16 -0.04 1.67 1.04 3i1sR1 ARG 47 HD2 -1.20 -0.01 -0.00 -0.04 3.22 1.96 3i1sR1 ARG 47 HD3 -0.32 0.04 0.03 -0.04 3.22 2.93 3i1sR1 ALA 48 H -0.01 0.13 0.16 -0.55 8.40 8.13 3i1sR1 ALA 48 HA 0.01 0.17 0.34 -0.75 4.34 4.11 3i1sR1 ALA 48 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3i1sR1 LYS 49 H 0.05 0.10 0.04 -0.55 8.42 8.05 3i1sR1 LYS 49 HA 0.05 0.08 0.35 -0.75 4.32 4.05 3i1sR1 LYS 49 HB2 0.08 -0.00 0.13 -0.04 1.87 2.04 3i1sR1 LYS 49 HB3 0.25 -0.01 0.02 -0.04 1.79 2.01 3i1sR1 LYS 49 HG2 0.04 0.01 0.06 -0.04 1.46 1.53 3i1sR1 LYS 49 HG3 0.06 0.03 0.02 -0.04 1.46 1.53 3i1sR1 LYS 49 HD2 0.03 -0.00 -0.31 -0.04 1.69 1.36 3i1sR1 LYS 49 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 3i1sR1 LYS 49 HE2 0.26 -0.04 -0.05 -0.04 2.99 3.12 3i1sR1 LYS 49 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.90 3i1sR1 TYR 50 H 0.31 0.05 -0.42 -0.55 8.29 7.68 3i1sR1 TYR 50 HA -0.04 0.06 0.36 -0.75 4.56 4.20 3i1sR1 TYR 50 HB2 -0.04 0.04 -0.02 -0.04 3.06 3.00 3i1sR1 TYR 50 HB3 -0.07 0.05 -0.09 -0.04 2.98 2.83 3i1sR1 TYR 50 HD2 -0.03 -0.07 -0.06 -0.04 7.15 6.96 3i1sR1 TYR 50 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 3i1sR1 GLN 51 H 0.07 0.43 -0.13 -0.55 8.47 8.29 3i1sR1 GLN 51 HA -0.04 0.00 0.35 -0.75 4.36 3.91 3i1sR1 GLN 51 HB2 -0.00 0.13 0.11 -0.04 2.15 2.34 3i1sR1 GLN 51 HB3 0.01 0.12 0.15 -0.04 2.02 2.26 3i1sR1 GLN 51 HG2 -0.00 -0.07 -0.00 -0.04 2.40 2.28 3i1sR1 GLN 51 HG3 -0.01 -0.04 -0.14 -0.04 2.39 2.16 3i1sR1 GLN 51 HE21 0.01 0.33 -0.16 -0.04 6.97 7.11 3i1sR1 GLN 51 HE22 0.00 -0.13 -0.00 -0.04 7.69 7.52 3i1sR1 ARG 52 H 0.02 0.38 -0.45 -0.55 8.46 7.85 3i1sR1 ARG 52 HA -0.01 0.03 0.47 -0.75 4.34 4.08 3i1sR1 ARG 52 HB2 0.00 0.17 0.13 -0.04 1.90 2.17 3i1sR1 ARG 52 HB3 -0.00 -0.02 -0.03 -0.04 1.80 1.71 3i1sR1 ARG 52 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 3i1sR1 ARG 52 HG3 0.01 0.07 -0.02 -0.04 1.67 1.69 3i1sR1 ARG 52 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 3i1sR1 ARG 52 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.12 3i1sR1 GLN 53 H -0.03 0.32 0.06 -0.55 8.47 8.27 3i1sR1 GLN 53 HA -0.03 0.01 0.47 -0.75 4.36 4.06 3i1sR1 GLN 53 HB2 -0.11 0.13 0.19 -0.04 2.15 2.32 3i1sR1 GLN 53 HB3 -0.09 0.11 -0.00 -0.04 2.02 2.00 3i1sR1 GLN 53 HG2 -0.07 -0.02 0.05 -0.04 2.40 2.32 3i1sR1 GLN 53 HG3 -0.08 0.04 0.10 -0.04 2.39 2.41 3i1sR1 GLN 53 HE21 -0.29 -0.04 -0.06 -0.04 6.97 6.54 3i1sR1 GLN 53 HE22 -0.14 0.00 -0.07 -0.04 7.69 7.45 3i1sR1 LEU 54 H -0.05 0.53 -0.31 -0.55 8.37 8.00 3i1sR1 LEU 54 HA -0.06 0.01 0.31 -0.75 4.35 3.86 3i1sR1 LEU 54 HB2 -0.12 -0.01 0.01 -0.04 1.64 1.47 3i1sR1 LEU 54 HB3 -0.08 0.19 0.21 -0.04 1.64 1.92 3i1sR1 LEU 54 HG -0.09 -0.01 -0.12 -0.04 1.64 1.38 3i1sR1 LEU 54 HD13 -0.16 -0.02 -0.01 -0.04 0.93 0.70 3i1sR1 LEU 54 HD23 -0.39 0.00 -0.00 -0.04 0.89 0.46 3i1sR1 ALA 55 H -0.03 0.64 0.10 -0.55 8.40 8.57 3i1sR1 ALA 55 HA -0.02 0.00 0.41 -0.75 4.34 3.97 3i1sR1 ALA 55 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 3i1sR1 ARG 56 H -0.01 0.63 -0.38 -0.55 8.46 8.15 3i1sR1 ARG 56 HA 0.02 -0.03 0.44 -0.75 4.34 4.02 3i1sR1 ARG 56 HB2 0.00 0.18 0.25 -0.04 1.90 2.30 3i1sR1 ARG 56 HB3 0.02 -0.09 0.03 -0.04 1.80 1.72 3i1sR1 ARG 56 HG2 0.00 0.04 0.02 -0.04 1.67 1.69 3i1sR1 ARG 56 HG3 0.00 -0.08 -0.04 -0.04 1.67 1.51 3i1sR1 ARG 56 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 3i1sR1 ARG 56 HD3 0.02 -0.01 0.08 -0.04 3.22 3.27 3i1sR1 ALA 57 H 0.01 0.59 -0.22 -0.55 8.40 8.24 3i1sR1 ALA 57 HA 0.11 0.03 0.78 -0.75 4.34 4.49 3i1sR1 ALA 57 HB3 0.08 -0.00 0.02 -0.04 1.41 1.47 3i1sR1 ILE 58 H 0.01 0.79 0.21 -0.55 8.25 8.71 3i1sR1 ILE 58 HA 0.00 -0.01 0.32 -0.75 4.18 3.74 3i1sR1 ILE 58 HB -0.04 0.03 -0.03 -0.04 1.89 1.81 3i1sR1 ILE 58 HG12 0.02 -0.06 0.01 -0.04 1.49 1.42 3i1sR1 ILE 58 HG13 -0.01 0.44 -0.05 -0.04 1.21 1.54 3i1sR1 ILE 58 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 3i1sR1 ILE 58 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 3i1sR1 LYS 59 H -0.03 0.32 -0.69 -0.55 8.42 7.46 3i1sR1 LYS 59 HA -0.26 0.09 0.56 -0.75 4.32 3.95 3i1sR1 LYS 59 HB2 0.01 0.20 0.09 -0.04 1.87 2.13 3i1sR1 LYS 59 HB3 0.07 -0.07 -0.05 -0.04 1.79 1.70 3i1sR1 LYS 59 HG2 -0.13 -0.05 0.03 -0.04 1.46 1.27 3i1sR1 LYS 59 HG3 -0.07 0.04 0.01 -0.04 1.46 1.40 3i1sR1 LYS 59 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 3i1sR1 LYS 59 HD3 0.07 -0.04 -0.01 -0.04 1.68 1.65 3i1sR1 LYS 59 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3i1sR1 LYS 59 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 3i1sR1 ARG 60 H -0.00 0.33 -0.06 -0.55 8.46 8.18 3i1sR1 ARG 60 HA 0.35 0.03 0.49 -0.75 4.34 4.45 3i1sR1 ARG 60 HB2 -0.18 0.00 0.18 -0.04 1.90 1.86 3i1sR1 ARG 60 HB3 -0.18 -0.06 0.11 -0.04 1.80 1.63 3i1sR1 ARG 60 HG2 0.10 -0.07 0.11 -0.04 1.67 1.77 3i1sR1 ARG 60 HG3 0.05 0.42 0.37 -0.04 1.67 2.47 3i1sR1 ARG 60 HD2 0.08 -0.12 0.10 -0.04 3.22 3.24 3i1sR1 ARG 60 HD3 0.01 -0.07 0.07 -0.04 3.22 3.19 3i1sR1 ALA 61 H -0.07 0.62 -0.15 -0.55 8.40 8.26 3i1sR1 ALA 61 HA -0.09 -0.02 0.33 -0.75 4.34 3.81 3i1sR1 ALA 61 HB3 0.03 0.04 -0.01 -0.04 1.41 1.43 3i1sR1 ARG 62 H -0.25 0.36 -0.78 -0.55 8.46 7.23 3i1sR1 ARG 62 HA -0.01 0.31 0.60 -0.75 4.34 4.49 3i1sR1 ARG 62 HB2 -0.71 0.14 0.09 -0.04 1.90 1.38 3i1sR1 ARG 62 HB3 -0.69 -0.09 -0.00 -0.04 1.80 0.98 3i1sR1 ARG 62 HG2 -0.26 0.09 -0.33 -0.04 1.67 1.13 3i1sR1 ARG 62 HG3 -0.24 0.07 -0.06 -0.04 1.67 1.40 3i1sR1 ARG 62 HD2 -0.47 -0.07 0.09 -0.04 3.22 2.73 3i1sR1 ARG 62 HD3 -0.83 -0.13 -0.03 -0.04 3.22 2.19 3i1sR1 TYR 63 H -0.27 0.31 0.01 -0.55 8.29 7.80 3i1sR1 TYR 63 HA 0.11 0.07 0.59 -0.75 4.56 4.58 3i1sR1 TYR 63 HB2 -0.05 0.08 0.16 -0.04 3.06 3.21 3i1sR1 TYR 63 HB3 0.00 -0.04 0.10 -0.04 2.98 3.00 3i1sR1 TYR 63 HD2 0.02 -0.05 0.06 -0.04 7.15 7.15 3i1sR1 TYR 63 HE2 0.03 -0.05 -0.11 -0.04 6.85 6.67 3i1sR1 LEU 64 H 0.02 0.30 -0.29 -0.55 8.37 7.86 3i1sR1 LEU 64 HA 0.04 0.14 0.65 -0.75 4.35 4.42 3i1sR1 LEU 64 HB2 -0.03 -0.04 0.03 -0.04 1.64 1.55 3i1sR1 LEU 64 HB3 0.00 -0.02 0.13 -0.04 1.64 1.71 3i1sR1 LEU 64 HG -0.11 0.23 0.01 -0.04 1.64 1.73 3i1sR1 LEU 64 HD13 -0.23 -0.03 -0.04 -0.04 0.93 0.59 3i1sR1 LEU 64 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.70 3i1sR1 SER 65 H 0.06 0.16 -0.73 -0.55 8.46 7.41 3i1sR1 SER 65 HA 0.07 0.14 0.24 -0.75 4.49 4.19 3i1sR1 SER 65 HB2 0.03 -0.02 -0.23 -0.04 3.95 3.68 3i1sR1 SER 65 HB3 0.03 0.17 -0.15 -0.04 3.93 3.94 3i1sR1 LEU 66 H 0.03 0.01 -0.65 -0.55 8.37 7.21 3i1sR1 LEU 66 HA 0.04 0.01 0.46 -0.75 4.35 4.10 3i1sR1 LEU 66 HB2 0.05 -0.05 0.12 -0.04 1.64 1.71 3i1sR1 LEU 66 HB3 0.06 -0.05 0.00 -0.04 1.64 1.61 3i1sR1 LEU 66 HG 0.04 -0.01 -0.03 -0.04 1.64 1.61 3i1sR1 LEU 66 HD13 0.18 -0.04 -0.05 -0.04 0.93 0.98 3i1sR1 LEU 66 HD23 0.06 0.01 -0.01 -0.04 0.89 0.90 3i1sR1 LEU 67 H 0.01 0.41 -0.20 -0.55 8.37 8.05 3i1sR1 LEU 67 HA 0.02 0.17 0.65 -0.75 4.35 4.44 3i1sR1 LEU 67 HB2 -0.04 -0.11 -0.28 -0.04 1.64 1.16 3i1sR1 LEU 67 HB3 -0.03 0.19 -0.12 -0.04 1.64 1.64 3i1sR1 LEU 67 HG 0.03 -0.15 -0.13 -0.04 1.64 1.34 3i1sR1 LEU 67 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 3i1sR1 LEU 67 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 3i1sR1 PRO 68 HA 0.10 -0.04 0.47 -0.51 4.44 4.47 3i1sR1 PRO 68 HB2 0.05 0.21 -0.15 -0.04 2.28 2.35 3i1sR1 PRO 68 HB3 0.04 -0.01 0.00 -0.04 2.02 2.01 3i1sR1 PRO 68 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 3i1sR1 PRO 68 HG3 0.02 -0.00 0.05 -0.04 2.03 2.06 3i1sR1 PRO 68 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 3i1sR1 PRO 68 HD3 0.03 0.19 0.12 -0.04 3.65 3.95 3i1sR1 TYR 69 H 0.32 0.03 0.09 -0.55 8.29 8.18 3i1sR1 TYR 69 HA -0.04 0.11 0.55 -0.75 4.56 4.42 3i1sR1 TYR 69 HB2 -0.01 -0.04 0.22 -0.04 3.06 3.19 3i1sR1 TYR 69 HB3 -0.01 -0.08 0.16 -0.04 2.98 3.01 3i1sR1 TYR 69 HD2 -0.04 0.01 0.05 -0.04 7.15 7.12 3i1sR1 TYR 69 HE2 -0.08 0.18 -0.04 -0.04 6.85 6.87 3i1sR1 THR 70 H 0.22 -0.02 0.06 -0.55 8.28 7.99 3i1sR1 THR 70 HA 0.08 0.09 0.42 -0.75 4.39 4.22 3i1sR1 THR 70 HB 0.10 0.02 0.14 -0.04 4.32 4.54 3i1sR1 THR 70 HG23 0.11 0.03 -0.01 -0.04 1.22 1.31 3i1sR1 ASP 71 H 0.06 -0.20 0.13 -0.55 8.40 7.84 3i1sR1 ASP 71 HA 0.03 0.28 0.64 -0.75 4.63 4.82 3i1sR1 ASP 71 HB2 0.02 0.47 -0.18 -0.04 2.71 2.98 3i1sR1 ASP 71 HB3 0.01 -0.19 0.08 -0.04 2.70 2.56 3i1sR1 ARG 72 H 0.01 0.00 0.16 -0.55 8.46 8.08 3i1sR1 ARG 72 HA -0.10 0.09 0.36 -0.75 4.34 3.93 3i1sR1 ARG 72 HB2 -0.38 0.03 0.01 -0.04 1.90 1.52 3i1sR1 ARG 72 HB3 -0.08 0.02 0.13 -0.04 1.80 1.83 3i1sR1 ARG 72 HG2 0.18 -0.18 0.11 -0.04 1.67 1.74 3i1sR1 ARG 72 HG3 0.18 0.04 0.02 -0.04 1.67 1.86 3i1sR1 ARG 72 HD2 0.10 0.01 0.08 -0.04 3.22 3.37 3i1sR1 ARG 72 HD3 0.04 0.05 0.07 -0.04 3.22 3.34 3i1sR1 HIS 73 H 0.10 -0.07 -0.36 -0.55 8.41 7.54 3i1sR1 HIS 73 HA 0.00 0.28 0.66 -0.75 4.63 4.82 3i1sR1 HIS 73 HB2 -0.01 -0.04 0.00 -0.04 3.26 3.17 3i1sR1 HIS 73 HB3 -0.01 0.06 0.01 -0.04 3.20 3.22 3i1sR1 HIS 73 HD2 -0.01 0.04 -0.05 -0.04 6.97 6.91 3i1sR1 HIS 73 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67