============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 22 1.000 -10.517 -10.667 4.089 -99.200 -91.000 TYR 34 0.840 0.616 -6.498 -7.871 -99.200 -91.000 TRP 39 1.040 -3.729 -5.672 0.286 -99.200 -91.000 TRP6 39 1.020 -3.078 -6.125 -1.936 -99.200 -91.000 HIS 40 0.900 -9.426 -0.012 3.018 -99.200 -91.000 PHE 44 1.000 0.942 -2.454 -0.098 -99.200 -91.000 PHE 58 1.000 3.456 -1.992 -3.815 -99.200 -91.000 PHE 59 1.000 11.073 -1.772 -5.268 -99.200 -91.000 PHE 65 1.000 1.717 -6.837 -2.104 -99.200 -91.000 TYR 66 0.840 9.889 -9.335 0.615 -99.200 -91.000 HIS 71 0.900 13.744 -3.876 -4.706 -99.200 -91.000 PHE 75 1.000 15.002 -8.844 -4.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x63A5 GLY 1 HA2 -0.00 -0.01 0.16 -0.51 4.01 3.64 1x63A5 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.66 1x63A5 SER 2 H -0.00 0.11 0.09 -0.55 8.46 8.12 1x63A5 SER 2 HA -0.00 0.06 0.65 -0.75 4.49 4.45 1x63A5 SER 2 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.93 1x63A5 SER 2 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 1x63A5 SER 3 H -0.01 0.06 0.20 -0.55 8.46 8.17 1x63A5 SER 3 HA -0.00 0.21 0.91 -0.75 4.49 4.85 1x63A5 SER 3 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.98 1x63A5 SER 3 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.86 1x63A5 GLY 4 H -0.01 0.04 0.21 -0.55 8.43 8.13 1x63A5 GLY 4 HA2 -0.01 0.20 0.88 -0.51 4.01 4.58 1x63A5 GLY 4 HA3 -0.01 0.03 0.33 -0.51 4.01 3.84 1x63A5 SER 5 H -0.01 0.24 0.21 -0.55 8.46 8.35 1x63A5 SER 5 HA -0.01 0.13 0.76 -0.75 4.49 4.62 1x63A5 SER 5 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.87 1x63A5 SER 5 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 1x63A5 SER 6 H -0.01 0.15 0.15 -0.55 8.46 8.20 1x63A5 SER 6 HA -0.01 0.20 0.87 -0.75 4.49 4.79 1x63A5 SER 6 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 1x63A5 SER 6 HB3 -0.01 -0.03 0.00 -0.04 3.93 3.85 1x63A5 GLY 7 H -0.01 0.12 -0.02 -0.55 8.43 7.98 1x63A5 GLY 7 HA2 -0.01 0.14 0.57 -0.51 4.01 4.21 1x63A5 GLY 7 HA3 -0.01 0.05 0.31 -0.51 4.01 3.85 1x63A5 LYS 8 H -0.01 0.19 0.14 -0.55 8.42 8.19 1x63A5 LYS 8 HA -0.00 0.18 0.94 -0.75 4.32 4.68 1x63A5 LYS 8 HB2 -0.00 0.03 0.20 -0.04 1.87 2.05 1x63A5 LYS 8 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.80 1x63A5 LYS 8 HG2 -0.00 -0.06 -0.14 -0.04 1.46 1.21 1x63A5 LYS 8 HG3 -0.00 0.04 0.02 -0.04 1.46 1.47 1x63A5 LYS 8 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1x63A5 LYS 8 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.63 1x63A5 LYS 8 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1x63A5 LYS 8 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1x63A5 CYS 9 H -0.01 0.23 0.07 -0.55 8.50 8.25 1x63A5 CYS 9 HA -0.01 0.25 0.87 -0.75 4.58 4.94 1x63A5 CYS 9 HB2 -0.01 0.02 0.10 -0.04 2.97 3.04 1x63A5 CYS 9 HB3 -0.01 0.03 0.15 -0.04 2.97 3.10 1x63A5 THR 10 H -0.00 0.09 -0.25 -0.55 8.28 7.57 1x63A5 THR 10 HA -0.00 0.06 0.54 -0.75 4.39 4.24 1x63A5 THR 10 HB -0.00 -0.01 0.07 -0.04 4.32 4.33 1x63A5 THR 10 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 1x63A5 THR 11 H -0.01 0.19 0.25 -0.55 8.28 8.17 1x63A5 THR 11 HA -0.00 0.17 0.94 -0.75 4.39 4.74 1x63A5 THR 11 HB -0.01 0.08 -0.03 -0.04 4.32 4.32 1x63A5 THR 11 HG23 -0.01 0.02 0.10 -0.04 1.22 1.29 1x63A5 ARG 12 H -0.00 0.18 0.06 -0.55 8.46 8.15 1x63A5 ARG 12 HA -0.00 0.22 0.86 -0.75 4.34 4.66 1x63A5 ARG 12 HB2 -0.00 0.01 0.17 -0.04 1.90 2.03 1x63A5 ARG 12 HB3 -0.00 0.02 -0.11 -0.04 1.80 1.67 1x63A5 ARG 12 HG2 -0.00 0.02 -0.01 -0.04 1.67 1.63 1x63A5 ARG 12 HG3 -0.00 0.01 -0.03 -0.04 1.67 1.60 1x63A5 ARG 12 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.19 1x63A5 ARG 12 HD3 -0.00 0.00 0.06 -0.04 3.22 3.24 1x63A5 GLU 13 H -0.01 0.23 -0.12 -0.55 8.60 8.16 1x63A5 GLU 13 HA -0.01 0.13 0.64 -0.75 4.29 4.30 1x63A5 GLU 13 HB2 -0.00 -0.06 -0.06 -0.04 2.09 1.92 1x63A5 GLU 13 HB3 -0.01 0.01 -0.11 -0.04 1.99 1.84 1x63A5 GLU 13 HG2 -0.00 0.00 0.06 -0.04 2.34 2.36 1x63A5 GLU 13 HG3 -0.00 0.22 -0.23 -0.04 2.34 2.29 1x63A5 ASP 14 H -0.01 0.19 0.04 -0.55 8.40 8.07 1x63A5 ASP 14 HA -0.02 0.20 0.95 -0.75 4.63 5.02 1x63A5 ASP 14 HB2 -0.01 -0.02 -0.02 -0.04 2.71 2.62 1x63A5 ASP 14 HB3 -0.01 0.00 0.19 -0.04 2.70 2.84 1x63A5 SER 15 H -0.02 0.29 0.05 -0.55 8.46 8.23 1x63A5 SER 15 HA -0.03 0.18 0.72 -0.75 4.49 4.61 1x63A5 SER 15 HB2 -0.01 -0.10 -0.15 -0.04 3.95 3.64 1x63A5 SER 15 HB3 -0.02 0.32 -0.01 -0.04 3.93 4.18 1x63A5 PRO 16 HA -0.09 0.08 0.43 -0.51 4.44 4.35 1x63A5 PRO 16 HB2 -0.13 -0.01 -0.05 -0.04 2.28 2.05 1x63A5 PRO 16 HB3 -0.08 0.04 0.02 -0.04 2.02 1.96 1x63A5 PRO 16 HG2 -0.07 0.04 -0.13 -0.04 2.03 1.83 1x63A5 PRO 16 HG3 -0.05 -0.00 -0.10 -0.04 2.03 1.83 1x63A5 PRO 16 HD2 -0.03 0.26 0.27 -0.04 3.68 4.13 1x63A5 PRO 16 HD3 -0.04 0.08 0.12 -0.04 3.65 3.78 1x63A5 LYS 17 H -0.09 0.21 0.26 -0.55 8.42 8.24 1x63A5 LYS 17 HA -0.07 -0.07 0.44 -0.75 4.32 3.86 1x63A5 LYS 17 HB2 -0.06 -0.00 0.12 -0.04 1.87 1.89 1x63A5 LYS 17 HB3 -0.04 0.13 -0.11 -0.04 1.79 1.73 1x63A5 LYS 17 HG2 -0.03 -0.03 -0.07 -0.04 1.46 1.29 1x63A5 LYS 17 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 1x63A5 LYS 17 HD2 0.03 0.14 -0.19 -0.04 1.69 1.63 1x63A5 LYS 17 HD3 0.01 -0.15 -0.40 -0.04 1.68 1.09 1x63A5 LYS 17 HE2 0.01 -0.09 -0.02 -0.04 2.99 2.84 1x63A5 LYS 17 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1x63A5 CYS 18 H -0.11 0.38 0.00 -0.55 8.50 8.22 1x63A5 CYS 18 HA -0.45 0.45 0.70 -0.75 4.58 4.54 1x63A5 CYS 18 HB2 -0.34 0.20 0.16 -0.04 2.97 2.96 1x63A5 CYS 18 HB3 -0.09 -0.32 0.14 -0.04 2.97 2.65 1x63A5 LYS 19 H -0.61 0.07 0.28 -0.55 8.42 7.61 1x63A5 LYS 19 HA -0.26 0.30 0.88 -0.75 4.32 4.49 1x63A5 LYS 19 HB2 -0.53 0.02 0.00 -0.04 1.87 1.33 1x63A5 LYS 19 HB3 -0.09 -0.05 0.05 -0.04 1.79 1.65 1x63A5 LYS 19 HG2 0.35 0.01 -0.05 -0.04 1.46 1.72 1x63A5 LYS 19 HG3 0.08 0.04 -0.04 -0.04 1.46 1.50 1x63A5 LYS 19 HD2 0.12 0.04 0.04 -0.04 1.69 1.85 1x63A5 LYS 19 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 1x63A5 LYS 19 HE2 0.18 -0.01 -0.02 -0.04 2.99 3.10 1x63A5 LYS 19 HE3 0.20 0.01 -0.02 -0.04 2.99 3.15 1x63A5 GLY 20 H -0.12 -0.07 0.18 -0.55 8.43 7.87 1x63A5 GLY 20 HA2 -0.12 0.20 0.45 -0.51 4.01 4.03 1x63A5 GLY 20 HA3 0.04 0.01 0.35 -0.51 4.01 3.91 1x63A5 CYS 21 H -0.14 -0.11 0.00 -0.55 8.50 7.71 1x63A5 CYS 21 HA 0.00 0.30 0.73 -0.75 4.58 4.86 1x63A5 CYS 21 HB2 0.06 0.09 0.05 -0.04 2.97 3.13 1x63A5 CYS 21 HB3 0.04 0.02 0.02 -0.04 2.97 3.01 1x63A5 PHE 22 H -0.35 -0.19 -0.51 -0.55 8.34 6.74 1x63A5 PHE 22 HA -0.03 0.40 0.11 -0.75 4.62 4.34 1x63A5 PHE 22 HB2 0.01 0.22 0.16 -0.04 3.15 3.51 1x63A5 PHE 22 HB3 -0.00 -0.04 0.13 -0.04 3.06 3.11 1x63A5 PHE 22 HD2 0.01 0.06 -0.20 -0.04 7.28 7.10 1x63A5 PHE 22 HE2 0.04 -0.06 -0.01 -0.04 7.38 7.31 1x63A5 PHE 22 HZ 0.05 -0.08 0.00 -0.04 7.32 7.26 1x63A5 LYS 23 H 0.07 -0.14 -0.26 -0.55 8.42 7.54 1x63A5 LYS 23 HA 0.08 0.23 0.81 -0.75 4.32 4.69 1x63A5 LYS 23 HB2 0.17 -0.11 -0.03 -0.04 1.87 1.86 1x63A5 LYS 23 HB3 0.08 0.07 -0.01 -0.04 1.79 1.89 1x63A5 LYS 23 HG2 0.08 0.12 -0.17 -0.04 1.46 1.45 1x63A5 LYS 23 HG3 0.09 -0.05 -0.26 -0.04 1.46 1.20 1x63A5 LYS 23 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 1x63A5 LYS 23 HD3 0.04 0.05 -0.04 -0.04 1.68 1.69 1x63A5 LYS 23 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 1x63A5 LYS 23 HE3 0.00 -0.11 -0.03 -0.04 2.99 2.80 1x63A5 ALA 24 H 0.05 0.16 0.10 -0.55 8.40 8.16 1x63A5 ALA 24 HA -0.01 0.01 0.29 -0.75 4.34 3.88 1x63A5 ALA 24 HB3 0.01 0.02 -0.02 -0.04 1.41 1.39 1x63A5 ILE 25 H -0.05 0.44 0.08 -0.55 8.25 8.17 1x63A5 ILE 25 HA 0.14 0.06 0.86 -0.75 4.18 4.49 1x63A5 ILE 25 HB -0.15 0.15 0.03 -0.04 1.89 1.87 1x63A5 ILE 25 HG12 -0.41 0.01 -0.18 -0.04 1.49 0.87 1x63A5 ILE 25 HG13 -0.26 0.13 -0.00 -0.04 1.21 1.04 1x63A5 ILE 25 HG23 -0.18 -0.10 -0.05 -0.04 0.93 0.56 1x63A5 ILE 25 HD13 -0.87 -0.06 -0.18 -0.04 0.88 -0.27 1x63A5 VAL 26 H 0.06 0.07 0.09 -0.55 8.24 7.92 1x63A5 VAL 26 HA -0.00 0.25 0.86 -0.75 4.13 4.48 1x63A5 VAL 26 HB 0.01 -0.15 0.16 -0.04 2.12 2.09 1x63A5 VAL 26 HG13 0.02 0.05 -0.12 -0.04 0.97 0.87 1x63A5 VAL 26 HG23 0.03 0.00 -0.08 -0.04 0.95 0.86 1x63A5 ALA 27 H -0.00 0.10 0.16 -0.55 8.40 8.11 1x63A5 ALA 27 HA -0.01 0.21 0.62 -0.75 4.34 4.40 1x63A5 ALA 27 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1x63A5 GLY 28 H 0.00 0.02 0.09 -0.55 8.43 8.00 1x63A5 GLY 28 HA2 0.01 0.08 0.33 -0.51 4.01 3.91 1x63A5 GLY 28 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 1x63A5 ASP 29 H 0.02 -0.12 -0.65 -0.55 8.40 7.10 1x63A5 ASP 29 HA 0.03 0.05 0.47 -0.75 4.63 4.42 1x63A5 ASP 29 HB2 0.04 -0.08 -0.01 -0.04 2.71 2.62 1x63A5 ASP 29 HB3 0.08 0.04 -0.13 -0.04 2.70 2.65 1x63A5 GLN 30 H 0.04 0.07 0.18 -0.55 8.47 8.21 1x63A5 GLN 30 HA 0.02 0.19 0.62 -0.75 4.36 4.44 1x63A5 GLN 30 HB2 0.04 -0.07 0.25 -0.04 2.15 2.32 1x63A5 GLN 30 HB3 0.03 -0.04 0.10 -0.04 2.02 2.08 1x63A5 GLN 30 HG2 0.02 0.03 0.11 -0.04 2.40 2.51 1x63A5 GLN 30 HG3 0.02 -0.01 0.08 -0.04 2.39 2.45 1x63A5 GLN 30 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1x63A5 GLN 30 HE22 0.01 0.02 0.02 -0.04 7.69 7.69 1x63A5 ASN 31 H 0.01 0.35 0.30 -0.55 8.53 8.64 1x63A5 ASN 31 HA 0.03 -0.09 0.77 -0.75 4.76 4.72 1x63A5 ASN 31 HB2 -0.06 0.08 -0.17 -0.04 2.88 2.69 1x63A5 ASN 31 HB3 -0.10 -0.13 -0.26 -0.04 2.79 2.26 1x63A5 ASN 31 HD21 -0.02 -0.03 -0.05 -0.04 7.03 6.89 1x63A5 ASN 31 HD22 0.02 0.02 -0.15 -0.04 7.74 7.59 1x63A5 VAL 32 H -0.05 0.36 0.02 -0.55 8.24 8.01 1x63A5 VAL 32 HA -0.10 0.23 0.91 -0.75 4.13 4.43 1x63A5 VAL 32 HB -0.81 -0.14 0.11 -0.04 2.12 1.24 1x63A5 VAL 32 HG13 -0.61 0.05 -0.18 -0.04 0.97 0.19 1x63A5 VAL 32 HG23 -0.18 0.11 -0.49 -0.04 0.95 0.35 1x63A5 GLU 33 H -0.01 0.20 0.05 -0.55 8.60 8.28 1x63A5 GLU 33 HA 0.02 0.27 0.87 -0.75 4.29 4.70 1x63A5 GLU 33 HB2 -0.03 -0.05 0.02 -0.04 2.09 1.99 1x63A5 GLU 33 HB3 0.02 -0.04 0.00 -0.04 1.99 1.92 1x63A5 GLU 33 HG2 -0.01 0.04 -0.12 -0.04 2.34 2.21 1x63A5 GLU 33 HG3 -0.07 0.02 -0.08 -0.04 2.34 2.17 1x63A5 TYR 34 H 0.19 0.79 -0.05 -0.55 8.29 8.67 1x63A5 TYR 34 HA 0.15 0.11 0.74 -0.75 4.56 4.80 1x63A5 TYR 34 HB2 0.38 0.07 -0.19 -0.04 3.06 3.29 1x63A5 TYR 34 HB3 0.56 -0.04 -0.08 -0.04 2.98 3.38 1x63A5 TYR 34 HD2 0.45 -0.03 -0.06 -0.04 7.15 7.47 1x63A5 TYR 34 HE2 0.16 0.02 -0.06 -0.04 6.85 6.92 1x63A5 LYS 35 H 0.09 0.19 0.03 -0.55 8.42 8.17 1x63A5 LYS 35 HA -0.06 0.03 0.31 -0.75 4.32 3.84 1x63A5 LYS 35 HB2 -0.80 0.08 -0.25 -0.04 1.87 0.86 1x63A5 LYS 35 HB3 -0.21 0.02 0.23 -0.04 1.79 1.79 1x63A5 LYS 35 HG2 -0.02 0.00 0.07 -0.04 1.46 1.47 1x63A5 LYS 35 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.38 1x63A5 LYS 35 HD2 -0.06 0.01 0.03 -0.04 1.69 1.62 1x63A5 LYS 35 HD3 0.02 0.00 0.01 -0.04 1.68 1.68 1x63A5 LYS 35 HE2 0.19 -0.00 -0.04 -0.04 2.99 3.10 1x63A5 LYS 35 HE3 -0.12 0.01 -0.01 -0.04 2.99 2.83 1x63A5 GLY 36 H -0.04 0.03 -0.45 -0.55 8.43 7.43 1x63A5 GLY 36 HA2 -0.06 -0.03 0.29 -0.51 4.01 3.70 1x63A5 GLY 36 HA3 -0.08 0.21 0.91 -0.51 4.01 4.54 1x63A5 THR 37 H -0.08 0.31 -0.15 -0.55 8.28 7.81 1x63A5 THR 37 HA -0.32 0.09 0.32 -0.75 4.39 3.72 1x63A5 THR 37 HB -1.28 -0.09 0.02 -0.04 4.32 2.94 1x63A5 THR 37 HG23 0.01 0.01 0.02 -0.04 1.22 1.23 1x63A5 VAL 38 H -0.97 0.19 0.12 -0.55 8.24 7.04 1x63A5 VAL 38 HA -0.15 0.32 0.57 -0.75 4.13 4.11 1x63A5 VAL 38 HB -0.18 0.16 -0.25 -0.04 2.12 1.81 1x63A5 VAL 38 HG13 -0.31 0.01 -0.25 -0.04 0.97 0.38 1x63A5 VAL 38 HG23 -0.16 -0.03 -0.33 -0.04 0.95 0.38 1x63A5 TRP 39 H 0.15 0.66 0.16 -0.55 7.97 8.39 1x63A5 TRP 39 HA -0.13 0.01 1.05 -0.75 4.62 4.81 1x63A5 TRP 39 HB2 0.01 0.10 0.11 -0.04 3.23 3.40 1x63A5 TRP 39 HB3 0.08 -0.02 -0.09 -0.04 3.23 3.15 1x63A5 TRP 39 HD1 -0.01 -0.05 -0.02 -0.04 7.22 7.10 1x63A5 TRP 39 HE1 0.06 0.08 -0.08 -0.04 10.20 10.22 1x63A5 TRP 39 HE3 -0.29 0.28 -0.04 -0.04 7.59 7.49 1x63A5 TRP 39 HZ2 0.26 0.07 -0.07 -0.04 7.44 7.65 1x63A5 TRP 39 HZ3 0.21 0.06 -0.21 -0.04 7.13 7.15 1x63A5 TRP 39 HH2 0.46 0.08 -0.08 -0.04 7.19 7.60 1x63A5 HIS 40 H -0.06 0.11 0.19 -0.55 8.41 8.10 1x63A5 HIS 40 HA 0.03 0.19 0.48 -0.75 4.63 4.57 1x63A5 HIS 40 HB2 0.05 -0.09 0.24 -0.04 3.26 3.41 1x63A5 HIS 40 HB3 0.03 0.05 0.13 -0.04 3.20 3.36 1x63A5 HIS 40 HD2 -0.00 0.06 0.00 -0.04 6.97 6.98 1x63A5 HIS 40 HE1 -0.03 0.08 -0.10 -0.04 7.75 7.66 1x63A5 LYS 41 H 0.13 0.77 0.46 -0.55 8.42 9.22 1x63A5 LYS 41 HA 0.09 -0.04 0.31 -0.75 4.32 3.93 1x63A5 LYS 41 HB2 0.06 -0.05 -0.08 -0.04 1.87 1.76 1x63A5 LYS 41 HB3 0.07 0.02 0.13 -0.04 1.79 1.97 1x63A5 LYS 41 HG2 0.05 0.05 -0.19 -0.04 1.46 1.33 1x63A5 LYS 41 HG3 0.06 -0.06 0.09 -0.04 1.46 1.51 1x63A5 LYS 41 HD2 0.04 -0.05 0.06 -0.04 1.69 1.69 1x63A5 LYS 41 HD3 0.03 0.03 0.03 -0.04 1.68 1.73 1x63A5 LYS 41 HE2 0.03 0.05 -0.02 -0.04 2.99 3.01 1x63A5 LYS 41 HE3 0.04 -0.03 0.03 -0.04 2.99 2.99 1x63A5 ASP 42 H 0.13 -0.15 -0.84 -0.55 8.40 6.99 1x63A5 ASP 42 HA 0.05 0.21 0.72 -0.75 4.63 4.86 1x63A5 ASP 42 HB2 0.03 0.06 -0.01 -0.04 2.71 2.74 1x63A5 ASP 42 HB3 0.03 0.01 -0.02 -0.04 2.70 2.67 1x63A5 CYS 43 H 0.18 -0.10 -0.02 -0.55 8.50 8.01 1x63A5 CYS 43 HA 0.10 0.12 0.42 -0.75 4.58 4.46 1x63A5 CYS 43 HB2 0.26 -0.14 0.24 -0.04 2.97 3.29 1x63A5 CYS 43 HB3 0.27 -0.05 0.07 -0.04 2.97 3.21 1x63A5 PHE 44 H 0.27 0.61 -0.28 -0.55 8.34 8.40 1x63A5 PHE 44 HA -0.28 -0.01 0.36 -0.75 4.62 3.94 1x63A5 PHE 44 HB2 0.00 0.04 -0.05 -0.04 3.15 3.11 1x63A5 PHE 44 HB3 -0.11 -0.12 0.02 -0.04 3.06 2.80 1x63A5 PHE 44 HD2 -0.67 -0.09 -0.08 -0.04 7.28 6.40 1x63A5 PHE 44 HE2 -1.96 0.03 -0.18 -0.04 7.38 5.23 1x63A5 PHE 44 HZ -2.84 -0.05 -0.20 -0.04 7.32 4.20 1x63A5 THR 45 H -0.59 0.20 0.23 -0.55 8.28 7.57 1x63A5 THR 45 HA -0.31 0.02 0.68 -0.75 4.39 4.03 1x63A5 THR 45 HB -0.17 -0.10 -0.15 -0.04 4.32 3.87 1x63A5 THR 45 HG23 -0.08 0.01 -0.35 -0.04 1.22 0.77 1x63A5 CYS 46 H -0.22 0.08 -0.01 -0.55 8.50 7.80 1x63A5 CYS 46 HA -0.31 0.27 0.68 -0.75 4.58 4.47 1x63A5 CYS 46 HB2 -0.14 0.18 0.18 -0.04 2.97 3.16 1x63A5 CYS 46 HB3 -0.14 -0.32 0.20 -0.04 2.97 2.68 1x63A5 SER 47 H -0.34 0.34 0.41 -0.55 8.46 8.32 1x63A5 SER 47 HA -0.18 0.27 0.84 -0.75 4.49 4.66 1x63A5 SER 47 HB2 -0.50 0.01 0.17 -0.04 3.95 3.60 1x63A5 SER 47 HB3 -0.26 0.07 0.04 -0.04 3.93 3.74 1x63A5 ASN 48 H -0.31 -0.14 0.17 -0.55 8.53 7.70 1x63A5 ASN 48 HA -0.11 0.27 0.70 -0.75 4.76 4.87 1x63A5 ASN 48 HB2 -0.10 0.07 0.08 -0.04 2.88 2.89 1x63A5 ASN 48 HB3 -0.09 -0.22 0.23 -0.04 2.79 2.67 1x63A5 ASN 48 HD21 0.02 0.04 -0.05 -0.04 7.03 7.00 1x63A5 ASN 48 HD22 0.05 0.02 -0.01 -0.04 7.74 7.77 1x63A5 CYS 49 H -0.08 -0.09 0.12 -0.55 8.50 7.90 1x63A5 CYS 49 HA -0.04 0.25 0.58 -0.75 4.58 4.62 1x63A5 CYS 49 HB2 -0.03 0.10 0.00 -0.04 2.97 3.01 1x63A5 CYS 49 HB3 -0.02 0.03 0.06 -0.04 2.97 3.00 1x63A5 LYS 50 H -0.11 -0.23 -0.30 -0.55 8.42 7.23 1x63A5 LYS 50 HA -0.12 0.29 0.21 -0.75 4.32 3.95 1x63A5 LYS 50 HB2 -0.05 0.25 0.18 -0.04 1.87 2.21 1x63A5 LYS 50 HB3 -0.06 -0.02 0.12 -0.04 1.79 1.78 1x63A5 LYS 50 HG2 -0.08 -0.07 -0.91 -0.04 1.46 0.36 1x63A5 LYS 50 HG3 -0.05 0.01 -0.20 -0.04 1.46 1.18 1x63A5 LYS 50 HD2 -0.08 -0.03 0.00 -0.04 1.69 1.54 1x63A5 LYS 50 HD3 -0.12 -0.07 -0.12 -0.04 1.68 1.34 1x63A5 LYS 50 HE2 -0.07 0.21 0.00 -0.04 2.99 3.09 1x63A5 LYS 50 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1x63A5 GLN 51 H -0.09 -0.10 -0.01 -0.55 8.47 7.73 1x63A5 GLN 51 HA -0.04 0.27 0.94 -0.75 4.36 4.77 1x63A5 GLN 51 HB2 -0.03 -0.14 0.02 -0.04 2.15 1.96 1x63A5 GLN 51 HB3 -0.02 0.11 -0.05 -0.04 2.02 2.02 1x63A5 GLN 51 HG2 -0.02 0.10 -0.11 -0.04 2.40 2.33 1x63A5 GLN 51 HG3 -0.03 0.02 -0.58 -0.04 2.39 1.76 1x63A5 GLN 51 HE21 -0.02 0.14 -0.07 -0.04 6.97 6.98 1x63A5 GLN 51 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1x63A5 VAL 52 H -0.04 0.19 0.10 -0.55 8.24 7.95 1x63A5 VAL 52 HA -0.07 0.16 0.45 -0.75 4.13 3.92 1x63A5 VAL 52 HB 0.00 -0.08 0.16 -0.04 2.12 2.16 1x63A5 VAL 52 HG13 0.03 -0.03 -0.05 -0.04 0.97 0.88 1x63A5 VAL 52 HG23 -0.01 0.05 0.10 -0.04 0.95 1.05 1x63A5 ILE 53 H -0.11 0.25 0.24 -0.55 8.25 8.07 1x63A5 ILE 53 HA 0.05 0.07 0.67 -0.75 4.18 4.20 1x63A5 ILE 53 HB 0.05 -0.02 -0.09 -0.04 1.89 1.79 1x63A5 ILE 53 HG12 -0.02 -0.09 -0.01 -0.04 1.49 1.33 1x63A5 ILE 53 HG13 -0.19 0.16 0.01 -0.04 1.21 1.16 1x63A5 ILE 53 HG23 0.24 0.05 -0.25 -0.04 0.93 0.93 1x63A5 ILE 53 HD13 -0.32 -0.06 -0.23 -0.04 0.88 0.23 1x63A5 GLY 54 H 0.26 0.13 0.01 -0.55 8.43 8.28 1x63A5 GLY 54 HA2 0.15 -0.05 0.25 -0.51 4.01 3.84 1x63A5 GLY 54 HA3 0.10 0.06 0.39 -0.51 4.01 4.05 1x63A5 THR 55 H 0.05 0.03 0.11 -0.55 8.28 7.93 1x63A5 THR 55 HA 0.02 0.06 0.32 -0.75 4.39 4.03 1x63A5 THR 55 HB 0.02 0.01 0.03 -0.04 4.32 4.35 1x63A5 THR 55 HG23 0.02 0.03 0.11 -0.04 1.22 1.33 1x63A5 GLY 56 H 0.08 0.04 -0.44 -0.55 8.43 7.56 1x63A5 GLY 56 HA2 0.06 -0.12 0.32 -0.51 4.01 3.77 1x63A5 GLY 56 HA3 0.10 0.08 0.27 -0.51 4.01 3.96 1x63A5 SER 57 H 0.07 -0.00 0.19 -0.55 8.46 8.17 1x63A5 SER 57 HA -0.03 0.15 0.55 -0.75 4.49 4.41 1x63A5 SER 57 HB2 -0.04 0.02 0.05 -0.04 3.95 3.95 1x63A5 SER 57 HB3 -0.05 0.05 0.16 -0.04 3.93 4.05 1x63A5 PHE 58 H -0.38 0.26 0.24 -0.55 8.34 7.91 1x63A5 PHE 58 HA 0.22 -0.21 0.77 -0.75 4.62 4.65 1x63A5 PHE 58 HB2 0.18 -0.14 -0.13 -0.04 3.15 3.02 1x63A5 PHE 58 HB3 0.22 0.15 -0.32 -0.04 3.06 3.08 1x63A5 PHE 58 HD2 0.09 0.11 -0.30 -0.04 7.28 7.14 1x63A5 PHE 58 HE2 -0.18 0.02 -0.12 -0.04 7.38 7.05 1x63A5 PHE 58 HZ -0.21 0.01 -0.15 -0.04 7.32 6.94 1x63A5 PHE 59 H 0.60 0.38 0.04 -0.55 8.34 8.82 1x63A5 PHE 59 HA -0.16 0.23 0.90 -0.75 4.62 4.83 1x63A5 PHE 59 HB2 0.06 0.10 0.11 -0.04 3.15 3.37 1x63A5 PHE 59 HB3 -0.19 0.02 -0.03 -0.04 3.06 2.81 1x63A5 PHE 59 HD2 -0.40 -0.10 -0.27 -0.04 7.28 6.47 1x63A5 PHE 59 HE2 -0.27 -0.05 -0.07 -0.04 7.38 6.95 1x63A5 PHE 59 HZ -0.14 -0.01 -0.05 -0.04 7.32 7.09 1x63A5 PRO 60 HA 0.30 0.04 0.54 -0.51 4.44 4.81 1x63A5 PRO 60 HB2 -0.14 0.07 0.04 -0.04 2.28 2.20 1x63A5 PRO 60 HB3 0.03 0.01 0.06 -0.04 2.02 2.07 1x63A5 PRO 60 HG2 -0.10 0.03 0.15 -0.04 2.03 2.08 1x63A5 PRO 60 HG3 -0.29 0.03 0.06 -0.04 2.03 1.79 1x63A5 PRO 60 HD2 -0.24 0.12 0.21 -0.04 3.68 3.73 1x63A5 PRO 60 HD3 -0.32 0.13 -0.01 -0.04 3.65 3.41 1x63A5 LYS 61 H 0.11 0.25 0.29 -0.55 8.42 8.51 1x63A5 LYS 61 HA 0.02 0.14 0.95 -0.75 4.32 4.68 1x63A5 LYS 61 HB2 0.17 -0.08 -0.02 -0.04 1.87 1.90 1x63A5 LYS 61 HB3 -0.03 -0.01 -0.06 -0.04 1.79 1.65 1x63A5 LYS 61 HG2 0.10 0.04 -0.47 -0.04 1.46 1.08 1x63A5 LYS 61 HG3 -0.15 -0.05 -0.08 -0.04 1.46 1.14 1x63A5 LYS 61 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 1x63A5 LYS 61 HD3 -0.09 0.06 -0.03 -0.04 1.68 1.58 1x63A5 LYS 61 HE2 -0.13 -0.00 -0.15 -0.04 2.99 2.67 1x63A5 LYS 61 HE3 -0.63 -0.03 -0.06 -0.04 2.99 2.23 1x63A5 GLY 62 H 0.02 0.13 0.11 -0.55 8.43 8.14 1x63A5 GLY 62 HA2 0.02 0.06 0.31 -0.51 4.01 3.89 1x63A5 GLY 62 HA3 0.03 -0.02 0.34 -0.51 4.01 3.86 1x63A5 GLU 63 H 0.02 0.09 0.12 -0.55 8.60 8.28 1x63A5 GLU 63 HA -0.04 0.13 0.56 -0.75 4.29 4.19 1x63A5 GLU 63 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 1x63A5 GLU 63 HB3 0.01 -0.00 0.18 -0.04 1.99 2.14 1x63A5 GLU 63 HG2 0.03 -0.01 0.07 -0.04 2.34 2.39 1x63A5 GLU 63 HG3 0.01 0.00 0.17 -0.04 2.34 2.48 1x63A5 ASP 64 H -0.14 0.81 -0.61 -0.55 8.40 7.92 1x63A5 ASP 64 HA -0.19 0.09 0.55 -0.75 4.63 4.32 1x63A5 ASP 64 HB2 0.16 0.02 -0.18 -0.04 2.71 2.67 1x63A5 ASP 64 HB3 -0.08 -0.16 0.05 -0.04 2.70 2.47 1x63A5 PHE 65 H -0.15 0.17 0.14 -0.55 8.34 7.95 1x63A5 PHE 65 HA 0.04 0.14 0.98 -0.75 4.62 5.03 1x63A5 PHE 65 HB2 -0.50 0.07 0.10 -0.04 3.15 2.77 1x63A5 PHE 65 HB3 -0.49 -0.04 -0.11 -0.04 3.06 2.38 1x63A5 PHE 65 HD2 -0.31 -0.03 -0.11 -0.04 7.28 6.79 1x63A5 PHE 65 HE2 -0.69 -0.01 -0.10 -0.04 7.38 6.54 1x63A5 PHE 65 HZ 0.13 0.01 -0.11 -0.04 7.32 7.30 1x63A5 TYR 66 H 0.48 0.65 0.21 -0.55 8.29 9.08 1x63A5 TYR 66 HA 0.08 -0.07 1.08 -0.75 4.56 4.89 1x63A5 TYR 66 HB2 0.22 0.19 0.17 -0.04 3.06 3.60 1x63A5 TYR 66 HB3 0.17 -0.01 -0.02 -0.04 2.98 3.08 1x63A5 TYR 66 HD2 0.08 -0.02 -0.16 -0.04 7.15 7.01 1x63A5 TYR 66 HE2 0.02 0.06 -0.13 -0.04 6.85 6.76 1x63A5 CYS 67 H 0.07 0.02 0.16 -0.55 8.50 8.21 1x63A5 CYS 67 HA 0.28 0.12 0.45 -0.75 4.58 4.67 1x63A5 CYS 67 HB2 0.11 0.15 0.10 -0.04 2.97 3.29 1x63A5 CYS 67 HB3 0.02 0.06 0.12 -0.04 2.97 3.13 1x63A5 VAL 68 H 0.31 0.46 0.22 -0.55 8.24 8.67 1x63A5 VAL 68 HA 0.35 0.10 0.23 -0.75 4.13 4.06 1x63A5 VAL 68 HB 0.18 -0.06 0.14 -0.04 2.12 2.33 1x63A5 VAL 68 HG13 0.17 0.02 -0.15 -0.04 0.97 0.97 1x63A5 VAL 68 HG23 0.30 0.04 -0.18 -0.04 0.95 1.07 1x63A5 THR 69 H 0.11 0.14 -0.11 -0.55 8.28 7.87 1x63A5 THR 69 HA 0.05 0.10 0.33 -0.75 4.39 4.11 1x63A5 THR 69 HB 0.06 -0.13 0.07 -0.04 4.32 4.28 1x63A5 THR 69 HG23 0.03 0.03 -0.10 -0.04 1.22 1.13 1x63A5 CYS 70 H 0.08 0.03 -0.17 -0.55 8.50 7.90 1x63A5 CYS 70 HA 0.06 0.04 0.34 -0.75 4.58 4.28 1x63A5 CYS 70 HB2 0.16 0.05 0.11 -0.04 2.97 3.25 1x63A5 CYS 70 HB3 0.27 0.05 -0.02 -0.04 2.97 3.22 1x63A5 HIS 71 H 0.15 0.60 -0.33 -0.55 8.41 8.29 1x63A5 HIS 71 HA 0.13 -0.04 0.46 -0.75 4.63 4.43 1x63A5 HIS 71 HB2 -0.17 -0.03 0.01 -0.04 3.26 3.03 1x63A5 HIS 71 HB3 -0.58 0.14 0.03 -0.04 3.20 2.74 1x63A5 HIS 71 HD2 -0.90 0.03 -0.26 -0.04 6.97 5.80 1x63A5 HIS 71 HE1 -0.34 0.02 -0.02 -0.04 7.75 7.36 1x63A5 GLU 72 H -0.02 0.64 -0.05 -0.55 8.60 8.62 1x63A5 GLU 72 HA -0.14 -0.08 0.44 -0.75 4.29 3.75 1x63A5 GLU 72 HB2 0.00 0.07 0.18 -0.04 2.09 2.30 1x63A5 GLU 72 HB3 -0.01 0.00 -0.03 -0.04 1.99 1.91 1x63A5 GLU 72 HG2 0.02 0.06 -0.14 -0.04 2.34 2.24 1x63A5 GLU 72 HG3 0.05 -0.12 -0.18 -0.04 2.34 2.05 1x63A5 THR 73 H -0.03 0.48 -0.05 -0.55 8.28 8.13 1x63A5 THR 73 HA -0.05 0.27 0.51 -0.75 4.39 4.37 1x63A5 THR 73 HB -0.01 -0.07 0.02 -0.04 4.32 4.22 1x63A5 THR 73 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.15 1x63A5 LYS 74 H -0.06 0.41 -0.15 -0.55 8.42 8.07 1x63A5 LYS 74 HA -0.15 -0.01 0.45 -0.75 4.32 3.85 1x63A5 LYS 74 HB2 -0.03 -0.01 0.11 -0.04 1.87 1.90 1x63A5 LYS 74 HB3 -0.06 -0.15 0.19 -0.04 1.79 1.73 1x63A5 LYS 74 HG2 -0.71 0.05 -0.23 -0.04 1.46 0.54 1x63A5 LYS 74 HG3 -0.23 -0.04 -0.03 -0.04 1.46 1.13 1x63A5 LYS 74 HD2 -0.07 -0.08 -0.09 -0.04 1.69 1.41 1x63A5 LYS 74 HD3 -0.41 -0.01 -0.08 -0.04 1.68 1.13 1x63A5 LYS 74 HE2 -0.17 0.02 -0.06 -0.04 2.99 2.74 1x63A5 LYS 74 HE3 -0.27 -0.06 -0.07 -0.04 2.99 2.54 1x63A5 PHE 75 H -0.10 0.24 0.05 -0.55 8.34 7.98 1x63A5 PHE 75 HA -0.17 0.06 0.62 -0.75 4.62 4.37 1x63A5 PHE 75 HB2 -0.85 0.08 0.24 -0.04 3.15 2.58 1x63A5 PHE 75 HB3 -0.27 -0.05 0.01 -0.04 3.06 2.71 1x63A5 PHE 75 HD2 -0.19 0.01 0.05 -0.04 7.28 7.11 1x63A5 PHE 75 HE2 -0.18 -0.04 -0.04 -0.04 7.38 7.08 1x63A5 PHE 75 HZ -0.15 -0.04 -0.05 -0.04 7.32 7.04 1x63A5 ALA 76 H -0.32 0.22 0.15 -0.55 8.40 7.90 1x63A5 ALA 76 HA -0.05 -0.10 0.35 -0.75 4.34 3.79 1x63A5 ALA 76 HB3 -0.10 -0.01 0.17 -0.04 1.41 1.43 1x63A5 SER 77 H -0.03 -0.08 0.15 -0.55 8.46 7.96 1x63A5 SER 77 HA -0.03 0.01 0.37 -0.75 4.49 4.09 1x63A5 SER 77 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.93 1x63A5 SER 77 HB3 -0.02 -0.02 0.01 -0.04 3.93 3.87 1x63A5 GLY 78 H -0.03 0.11 0.18 -0.55 8.43 8.14 1x63A5 GLY 78 HA2 -0.03 -0.04 0.43 -0.51 4.01 3.87 1x63A5 GLY 78 HA3 -0.04 0.26 0.50 -0.51 4.01 4.22 1x63A5 PRO 79 HA -0.02 0.09 0.39 -0.51 4.44 4.39 1x63A5 PRO 79 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 1x63A5 PRO 79 HB3 -0.01 0.01 0.10 -0.04 2.02 2.07 1x63A5 PRO 79 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.97 1x63A5 PRO 79 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 1x63A5 PRO 79 HD2 -0.02 0.13 0.20 -0.04 3.68 3.95 1x63A5 PRO 79 HD3 -0.02 0.10 0.13 -0.04 3.65 3.83 1x63A5 SER 80 H -0.04 0.06 -0.85 -0.55 8.46 7.08 1x63A5 SER 80 HA -0.03 -0.11 0.25 -0.75 4.49 3.85 1x63A5 SER 80 HB2 -0.06 -0.08 -0.07 -0.04 3.95 3.70 1x63A5 SER 80 HB3 -0.06 0.16 0.00 -0.04 3.93 4.00 1x63A5 SER 81 H -0.03 0.04 0.12 -0.55 8.46 8.05 1x63A5 SER 81 HA -0.03 0.11 0.67 -0.75 4.49 4.49 1x63A5 SER 81 HB2 -0.02 -0.06 0.23 -0.04 3.95 4.06 1x63A5 SER 81 HB3 -0.02 0.00 0.10 -0.04 3.93 3.98 1x63A5 GLY 82 H -0.04 0.33 0.09 -0.55 8.43 8.27 1x63A5 GLY 82 HA2 -0.03 0.21 0.73 -0.51 4.01 4.41 1x63A5 GLY 82 HA3 -0.05 0.07 0.10 -0.51 4.01 3.63