============================================================================= 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 -10.421 -10.370 4.513 -99.200 -91.000 TYR 34 0.840 0.891 -6.547 -7.561 -99.200 -91.000 TRP 39 1.040 -3.691 -5.536 0.424 -99.200 -91.000 TRP6 39 1.020 -2.963 -6.001 -1.771 -99.200 -91.000 HIS 40 0.900 -9.449 0.308 2.950 -99.200 -91.000 PHE 44 1.000 1.018 -2.186 -0.033 -99.200 -91.000 PHE 58 1.000 3.179 -1.699 -4.389 -99.200 -91.000 PHE 59 1.000 10.968 -1.633 -4.929 -99.200 -91.000 PHE 65 1.000 1.518 -7.675 -2.057 -99.200 -91.000 TYR 66 0.840 9.989 -9.215 1.030 -99.200 -91.000 HIS 71 0.900 13.636 -3.526 -4.504 -99.200 -91.000 PHE 75 1.000 14.801 -8.699 -4.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x63A19 GLY 1 HA2 0.00 0.04 0.12 -0.51 4.01 3.66 1x63A19 GLY 1 HA3 0.00 -0.12 0.21 -0.51 4.01 3.59 1x63A19 SER 2 H 0.00 0.06 0.08 -0.55 8.46 8.06 1x63A19 SER 2 HA 0.00 0.11 0.42 -0.75 4.49 4.26 1x63A19 SER 2 HB2 0.00 -0.10 0.14 -0.04 3.95 3.96 1x63A19 SER 2 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 1x63A19 SER 3 H 0.00 -0.07 -0.02 -0.55 8.46 7.82 1x63A19 SER 3 HA 0.00 0.23 0.79 -0.75 4.49 4.76 1x63A19 SER 3 HB2 -0.00 0.06 -0.05 -0.04 3.95 3.91 1x63A19 SER 3 HB3 0.00 -0.00 0.00 -0.04 3.93 3.89 1x63A19 GLY 4 H -0.00 -0.10 -0.02 -0.55 8.43 7.76 1x63A19 GLY 4 HA2 -0.00 0.04 0.26 -0.51 4.01 3.79 1x63A19 GLY 4 HA3 -0.00 0.19 0.47 -0.51 4.01 4.16 1x63A19 SER 5 H -0.00 0.05 -0.05 -0.55 8.46 7.91 1x63A19 SER 5 HA -0.00 0.12 0.61 -0.75 4.49 4.46 1x63A19 SER 5 HB2 -0.01 0.03 -0.04 -0.04 3.95 3.89 1x63A19 SER 5 HB3 -0.01 0.17 -0.32 -0.04 3.93 3.73 1x63A19 SER 6 H -0.00 0.21 0.10 -0.55 8.46 8.22 1x63A19 SER 6 HA -0.00 0.17 0.94 -0.75 4.49 4.84 1x63A19 SER 6 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.93 1x63A19 SER 6 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.85 1x63A19 GLY 7 H -0.01 0.16 0.03 -0.55 8.43 8.07 1x63A19 GLY 7 HA2 -0.01 0.01 0.46 -0.51 4.01 3.97 1x63A19 GLY 7 HA3 -0.01 0.10 0.34 -0.51 4.01 3.93 1x63A19 LYS 8 H -0.01 0.13 0.15 -0.55 8.42 8.14 1x63A19 LYS 8 HA -0.01 0.21 0.91 -0.75 4.32 4.68 1x63A19 LYS 8 HB2 -0.00 0.02 0.08 -0.04 1.87 1.92 1x63A19 LYS 8 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.78 1x63A19 LYS 8 HG2 -0.00 -0.06 0.11 -0.04 1.46 1.47 1x63A19 LYS 8 HG3 -0.00 0.02 -0.10 -0.04 1.46 1.34 1x63A19 LYS 8 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1x63A19 LYS 8 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.63 1x63A19 LYS 8 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1x63A19 LYS 8 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1x63A19 CYS 9 H -0.01 0.27 0.22 -0.55 8.50 8.44 1x63A19 CYS 9 HA -0.01 0.06 0.47 -0.75 4.58 4.35 1x63A19 CYS 9 HB2 -0.01 -0.00 0.06 -0.04 2.97 2.98 1x63A19 CYS 9 HB3 -0.01 0.18 -0.12 -0.04 2.97 2.98 1x63A19 THR 10 H -0.01 0.24 0.19 -0.55 8.28 8.15 1x63A19 THR 10 HA -0.01 0.19 0.88 -0.75 4.39 4.70 1x63A19 THR 10 HB -0.01 0.00 0.01 -0.04 4.32 4.29 1x63A19 THR 10 HG23 -0.01 0.00 -0.19 -0.04 1.22 0.99 1x63A19 THR 11 H -0.01 0.28 0.18 -0.55 8.28 8.18 1x63A19 THR 11 HA -0.00 0.09 0.58 -0.75 4.39 4.30 1x63A19 THR 11 HB -0.00 0.12 -0.19 -0.04 4.32 4.20 1x63A19 THR 11 HG23 -0.01 0.00 -0.14 -0.04 1.22 1.03 1x63A19 ARG 12 H -0.00 0.17 0.09 -0.55 8.46 8.16 1x63A19 ARG 12 HA -0.01 0.07 0.47 -0.75 4.34 4.12 1x63A19 ARG 12 HB2 -0.00 0.00 0.21 -0.04 1.90 2.07 1x63A19 ARG 12 HB3 -0.01 0.01 0.06 -0.04 1.80 1.83 1x63A19 ARG 12 HG2 -0.00 0.03 0.03 -0.04 1.67 1.68 1x63A19 ARG 12 HG3 -0.01 0.03 0.01 -0.04 1.67 1.66 1x63A19 ARG 12 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.20 1x63A19 ARG 12 HD3 -0.00 -0.13 0.03 -0.04 3.22 3.07 1x63A19 GLU 13 H -0.01 0.30 0.26 -0.55 8.60 8.61 1x63A19 GLU 13 HA -0.01 0.14 0.87 -0.75 4.29 4.53 1x63A19 GLU 13 HB2 -0.01 0.03 0.25 -0.04 2.09 2.31 1x63A19 GLU 13 HB3 -0.02 0.01 0.12 -0.04 1.99 2.06 1x63A19 GLU 13 HG2 -0.01 -0.05 -0.39 -0.04 2.34 1.85 1x63A19 GLU 13 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 1x63A19 ASP 14 H -0.01 0.27 -0.09 -0.55 8.40 8.01 1x63A19 ASP 14 HA -0.02 0.23 0.88 -0.75 4.63 4.97 1x63A19 ASP 14 HB2 -0.01 -0.02 -0.09 -0.04 2.71 2.54 1x63A19 ASP 14 HB3 -0.01 0.01 0.08 -0.04 2.70 2.73 1x63A19 SER 15 H -0.03 0.23 -0.22 -0.55 8.46 7.90 1x63A19 SER 15 HA -0.03 0.16 0.59 -0.75 4.49 4.46 1x63A19 SER 15 HB2 -0.02 -0.13 -0.13 -0.04 3.95 3.63 1x63A19 SER 15 HB3 -0.03 0.25 -0.01 -0.04 3.93 4.10 1x63A19 PRO 16 HA -0.10 0.09 0.40 -0.51 4.44 4.32 1x63A19 PRO 16 HB2 -0.16 -0.01 -0.05 -0.04 2.28 2.02 1x63A19 PRO 16 HB3 -0.11 0.07 0.01 -0.04 2.02 1.95 1x63A19 PRO 16 HG2 -0.09 0.02 -0.07 -0.04 2.03 1.85 1x63A19 PRO 16 HG3 -0.07 0.02 -0.08 -0.04 2.03 1.86 1x63A19 PRO 16 HD2 -0.04 0.25 0.22 -0.04 3.68 4.05 1x63A19 PRO 16 HD3 -0.05 0.11 0.11 -0.04 3.65 3.77 1x63A19 LYS 17 H -0.10 0.23 0.23 -0.55 8.42 8.23 1x63A19 LYS 17 HA -0.08 -0.10 0.40 -0.75 4.32 3.79 1x63A19 LYS 17 HB2 -0.06 0.01 0.12 -0.04 1.87 1.90 1x63A19 LYS 17 HB3 -0.04 0.13 -0.13 -0.04 1.79 1.72 1x63A19 LYS 17 HG2 -0.03 -0.03 -0.08 -0.04 1.46 1.28 1x63A19 LYS 17 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.41 1x63A19 LYS 17 HD2 0.03 0.12 -0.23 -0.04 1.69 1.57 1x63A19 LYS 17 HD3 0.01 -0.17 -0.19 -0.04 1.68 1.28 1x63A19 LYS 17 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1x63A19 LYS 17 HE3 0.03 0.12 -0.02 -0.04 2.99 3.09 1x63A19 CYS 18 H -0.12 0.30 -0.09 -0.55 8.50 8.04 1x63A19 CYS 18 HA -0.45 0.36 0.56 -0.75 4.58 4.29 1x63A19 CYS 18 HB2 -0.32 0.25 0.19 -0.04 2.97 3.04 1x63A19 CYS 18 HB3 -0.09 -0.36 0.12 -0.04 2.97 2.60 1x63A19 LYS 19 H -0.59 0.07 0.30 -0.55 8.42 7.65 1x63A19 LYS 19 HA -0.35 0.30 0.88 -0.75 4.32 4.40 1x63A19 LYS 19 HB2 -0.64 0.00 0.04 -0.04 1.87 1.24 1x63A19 LYS 19 HB3 0.07 -0.01 0.00 -0.04 1.79 1.81 1x63A19 LYS 19 HG2 -0.01 0.05 0.03 -0.04 1.46 1.49 1x63A19 LYS 19 HG3 0.16 0.01 -0.01 -0.04 1.46 1.58 1x63A19 LYS 19 HD2 0.14 -0.01 -0.16 -0.04 1.69 1.61 1x63A19 LYS 19 HD3 -0.02 0.02 0.09 -0.04 1.68 1.74 1x63A19 LYS 19 HE2 0.23 -0.00 -0.01 -0.04 2.99 3.16 1x63A19 LYS 19 HE3 0.22 0.01 -0.02 -0.04 2.99 3.16 1x63A19 GLY 20 H -0.12 -0.09 0.19 -0.55 8.43 7.86 1x63A19 GLY 20 HA2 -0.07 0.20 0.46 -0.51 4.01 4.09 1x63A19 GLY 20 HA3 0.07 0.00 0.35 -0.51 4.01 3.93 1x63A19 CYS 21 H -0.10 -0.11 0.01 -0.55 8.50 7.75 1x63A19 CYS 21 HA 0.05 0.30 0.74 -0.75 4.58 4.93 1x63A19 CYS 21 HB2 0.07 0.09 0.04 -0.04 2.97 3.14 1x63A19 CYS 21 HB3 0.05 0.02 0.01 -0.04 2.97 3.01 1x63A19 PHE 22 H -0.33 -0.19 -0.53 -0.55 8.34 6.74 1x63A19 PHE 22 HA -0.02 0.39 0.08 -0.75 4.62 4.31 1x63A19 PHE 22 HB2 0.02 0.24 0.10 -0.04 3.15 3.47 1x63A19 PHE 22 HB3 0.00 -0.03 0.12 -0.04 3.06 3.11 1x63A19 PHE 22 HD2 0.02 0.04 -0.23 -0.04 7.28 7.06 1x63A19 PHE 22 HE2 0.04 -0.05 -0.02 -0.04 7.38 7.32 1x63A19 PHE 22 HZ 0.06 -0.07 0.00 -0.04 7.32 7.27 1x63A19 LYS 23 H 0.06 -0.12 -0.23 -0.55 8.42 7.59 1x63A19 LYS 23 HA 0.08 0.23 0.88 -0.75 4.32 4.76 1x63A19 LYS 23 HB2 0.17 -0.13 -0.01 -0.04 1.87 1.85 1x63A19 LYS 23 HB3 0.08 0.08 -0.04 -0.04 1.79 1.87 1x63A19 LYS 23 HG2 0.08 0.11 -0.17 -0.04 1.46 1.44 1x63A19 LYS 23 HG3 0.10 0.01 -0.33 -0.04 1.46 1.20 1x63A19 LYS 23 HD2 0.01 -0.08 -0.05 -0.04 1.69 1.53 1x63A19 LYS 23 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1x63A19 LYS 23 HE2 0.06 0.09 -0.05 -0.04 2.99 3.05 1x63A19 LYS 23 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1x63A19 ALA 24 H 0.04 0.18 0.09 -0.55 8.40 8.16 1x63A19 ALA 24 HA -0.02 -0.02 0.26 -0.75 4.34 3.81 1x63A19 ALA 24 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 1x63A19 ILE 25 H -0.07 0.53 0.17 -0.55 8.25 8.32 1x63A19 ILE 25 HA 0.12 0.06 0.82 -0.75 4.18 4.42 1x63A19 ILE 25 HB -0.17 0.12 0.03 -0.04 1.89 1.82 1x63A19 ILE 25 HG12 -0.48 0.07 -0.05 -0.04 1.49 0.99 1x63A19 ILE 25 HG13 -0.30 0.16 -0.03 -0.04 1.21 1.00 1x63A19 ILE 25 HG23 -0.17 0.02 -0.05 -0.04 0.93 0.69 1x63A19 ILE 25 HD13 -0.74 -0.08 -0.16 -0.04 0.88 -0.14 1x63A19 VAL 26 H 0.05 0.08 0.11 -0.55 8.24 7.93 1x63A19 VAL 26 HA -0.01 0.26 0.88 -0.75 4.13 4.51 1x63A19 VAL 26 HB 0.01 -0.15 0.14 -0.04 2.12 2.08 1x63A19 VAL 26 HG13 0.02 0.06 -0.16 -0.04 0.97 0.84 1x63A19 VAL 26 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 1x63A19 ALA 27 H -0.00 0.10 0.15 -0.55 8.40 8.10 1x63A19 ALA 27 HA -0.01 0.21 0.62 -0.75 4.34 4.40 1x63A19 ALA 27 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 1x63A19 GLY 28 H 0.00 0.04 0.11 -0.55 8.43 8.03 1x63A19 GLY 28 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 1x63A19 GLY 28 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 1x63A19 ASP 29 H 0.02 -0.13 -0.74 -0.55 8.40 7.00 1x63A19 ASP 29 HA 0.03 0.04 0.47 -0.75 4.63 4.42 1x63A19 ASP 29 HB2 0.04 -0.07 -0.02 -0.04 2.71 2.62 1x63A19 ASP 29 HB3 0.09 0.04 -0.14 -0.04 2.70 2.64 1x63A19 GLN 30 H 0.04 0.06 0.19 -0.55 8.47 8.21 1x63A19 GLN 30 HA 0.03 0.20 0.66 -0.75 4.36 4.50 1x63A19 GLN 30 HB2 0.04 -0.07 0.25 -0.04 2.15 2.33 1x63A19 GLN 30 HB3 0.04 -0.03 0.09 -0.04 2.02 2.09 1x63A19 GLN 30 HG2 0.03 -0.01 0.08 -0.04 2.40 2.46 1x63A19 GLN 30 HG3 0.03 0.05 0.08 -0.04 2.39 2.51 1x63A19 GLN 30 HE21 0.02 -0.06 0.10 -0.04 6.97 6.99 1x63A19 GLN 30 HE22 0.02 0.12 0.10 -0.04 7.69 7.88 1x63A19 ASN 31 H 0.01 0.35 0.28 -0.55 8.53 8.63 1x63A19 ASN 31 HA 0.03 -0.05 0.74 -0.75 4.76 4.73 1x63A19 ASN 31 HB2 -0.07 0.09 -0.17 -0.04 2.88 2.68 1x63A19 ASN 31 HB3 -0.13 -0.13 -0.25 -0.04 2.79 2.23 1x63A19 ASN 31 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 1x63A19 ASN 31 HD22 0.02 0.06 -0.14 -0.04 7.74 7.63 1x63A19 VAL 32 H -0.08 0.34 -0.01 -0.55 8.24 7.94 1x63A19 VAL 32 HA -0.10 0.24 0.91 -0.75 4.13 4.42 1x63A19 VAL 32 HB -0.90 -0.14 0.11 -0.04 2.12 1.15 1x63A19 VAL 32 HG13 -0.81 0.05 -0.20 -0.04 0.97 -0.02 1x63A19 VAL 32 HG23 -0.01 0.12 -0.48 -0.04 0.95 0.53 1x63A19 GLU 33 H -0.04 0.20 0.03 -0.55 8.60 8.24 1x63A19 GLU 33 HA -0.08 0.25 0.83 -0.75 4.29 4.54 1x63A19 GLU 33 HB2 -0.06 -0.05 0.01 -0.04 2.09 1.95 1x63A19 GLU 33 HB3 -0.00 -0.04 0.00 -0.04 1.99 1.91 1x63A19 GLU 33 HG2 -0.06 0.03 -0.10 -0.04 2.34 2.17 1x63A19 GLU 33 HG3 -0.11 0.04 -0.06 -0.04 2.34 2.17 1x63A19 TYR 34 H 0.08 0.70 -0.10 -0.55 8.29 8.42 1x63A19 TYR 34 HA 0.14 0.10 0.70 -0.75 4.56 4.75 1x63A19 TYR 34 HB2 0.15 0.08 -0.20 -0.04 3.06 3.05 1x63A19 TYR 34 HB3 0.27 -0.03 -0.12 -0.04 2.98 3.06 1x63A19 TYR 34 HD2 0.40 -0.03 -0.08 -0.04 7.15 7.39 1x63A19 TYR 34 HE2 0.25 0.03 -0.09 -0.04 6.85 7.00 1x63A19 LYS 35 H 0.09 0.18 0.02 -0.55 8.42 8.16 1x63A19 LYS 35 HA -0.07 0.03 0.31 -0.75 4.32 3.83 1x63A19 LYS 35 HB2 -0.75 0.12 -0.15 -0.04 1.87 1.06 1x63A19 LYS 35 HB3 -0.20 0.01 0.21 -0.04 1.79 1.77 1x63A19 LYS 35 HG2 0.00 -0.01 0.06 -0.04 1.46 1.47 1x63A19 LYS 35 HG3 -0.06 -0.01 -0.10 -0.04 1.46 1.25 1x63A19 LYS 35 HD2 -0.04 -0.00 0.03 -0.04 1.69 1.64 1x63A19 LYS 35 HD3 0.08 0.00 0.00 -0.04 1.68 1.72 1x63A19 LYS 35 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.90 1x63A19 LYS 35 HE3 -0.12 0.01 0.00 -0.04 2.99 2.84 1x63A19 GLY 36 H -0.06 0.03 -0.43 -0.55 8.43 7.43 1x63A19 GLY 36 HA2 -0.08 -0.03 0.29 -0.51 4.01 3.68 1x63A19 GLY 36 HA3 -0.10 0.21 0.91 -0.51 4.01 4.52 1x63A19 THR 37 H -0.13 0.29 -0.14 -0.55 8.28 7.75 1x63A19 THR 37 HA -0.38 0.08 0.30 -0.75 4.39 3.64 1x63A19 THR 37 HB -1.37 -0.10 0.05 -0.04 4.32 2.86 1x63A19 THR 37 HG23 -0.04 0.01 0.04 -0.04 1.22 1.19 1x63A19 VAL 38 H -1.13 0.19 0.11 -0.55 8.24 6.86 1x63A19 VAL 38 HA -0.29 0.32 0.52 -0.75 4.13 3.92 1x63A19 VAL 38 HB -0.24 0.19 -0.21 -0.04 2.12 1.82 1x63A19 VAL 38 HG13 -0.35 0.02 -0.24 -0.04 0.97 0.36 1x63A19 VAL 38 HG23 -0.21 -0.03 -0.36 -0.04 0.95 0.31 1x63A19 TRP 39 H 0.02 0.62 0.13 -0.55 7.97 8.20 1x63A19 TRP 39 HA -0.18 0.00 1.05 -0.75 4.62 4.75 1x63A19 TRP 39 HB2 -0.15 0.10 0.12 -0.04 3.23 3.26 1x63A19 TRP 39 HB3 0.03 -0.03 -0.10 -0.04 3.23 3.09 1x63A19 TRP 39 HD1 -0.06 -0.07 -0.01 -0.04 7.22 7.04 1x63A19 TRP 39 HE1 -0.01 0.09 -0.08 -0.04 10.20 10.16 1x63A19 TRP 39 HE3 -0.59 0.28 -0.03 -0.04 7.59 7.21 1x63A19 TRP 39 HZ2 0.19 0.07 -0.06 -0.04 7.44 7.60 1x63A19 TRP 39 HZ3 -0.21 0.06 -0.22 -0.04 7.13 6.72 1x63A19 TRP 39 HH2 0.27 0.09 -0.08 -0.04 7.19 7.43 1x63A19 HIS 40 H -0.09 0.11 0.19 -0.55 8.41 8.08 1x63A19 HIS 40 HA 0.02 0.19 0.48 -0.75 4.63 4.56 1x63A19 HIS 40 HB2 0.04 -0.09 0.24 -0.04 3.26 3.41 1x63A19 HIS 40 HB3 0.03 0.03 0.14 -0.04 3.20 3.36 1x63A19 HIS 40 HD2 -0.01 0.06 0.02 -0.04 6.97 7.00 1x63A19 HIS 40 HE1 -0.03 0.14 -0.07 -0.04 7.75 7.75 1x63A19 LYS 41 H 0.14 0.81 0.46 -0.55 8.42 9.28 1x63A19 LYS 41 HA 0.12 -0.02 0.32 -0.75 4.32 3.98 1x63A19 LYS 41 HB2 0.07 -0.04 -0.05 -0.04 1.87 1.81 1x63A19 LYS 41 HB3 0.08 0.02 0.15 -0.04 1.79 1.99 1x63A19 LYS 41 HG2 0.06 0.05 -0.18 -0.04 1.46 1.35 1x63A19 LYS 41 HG3 0.08 -0.11 0.13 -0.04 1.46 1.51 1x63A19 LYS 41 HD2 0.05 -0.02 0.06 -0.04 1.69 1.74 1x63A19 LYS 41 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 1x63A19 LYS 41 HE2 0.04 0.04 -0.00 -0.04 2.99 3.03 1x63A19 LYS 41 HE3 0.05 -0.05 0.04 -0.04 2.99 2.99 1x63A19 ASP 42 H 0.14 -0.16 -0.82 -0.55 8.40 7.01 1x63A19 ASP 42 HA 0.06 0.23 0.77 -0.75 4.63 4.93 1x63A19 ASP 42 HB2 0.03 0.06 -0.04 -0.04 2.71 2.72 1x63A19 ASP 42 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 1x63A19 CYS 43 H 0.19 -0.13 -0.06 -0.55 8.50 7.95 1x63A19 CYS 43 HA 0.10 0.13 0.42 -0.75 4.58 4.48 1x63A19 CYS 43 HB2 0.25 -0.14 0.22 -0.04 2.97 3.27 1x63A19 CYS 43 HB3 0.25 -0.05 0.07 -0.04 2.97 3.21 1x63A19 PHE 44 H 0.28 0.64 -0.25 -0.55 8.34 8.46 1x63A19 PHE 44 HA -0.26 -0.01 0.35 -0.75 4.62 3.95 1x63A19 PHE 44 HB2 0.03 0.09 0.01 -0.04 3.15 3.23 1x63A19 PHE 44 HB3 -0.07 -0.15 0.04 -0.04 3.06 2.85 1x63A19 PHE 44 HD2 -0.59 0.02 -0.08 -0.04 7.28 6.59 1x63A19 PHE 44 HE2 -1.08 0.08 -0.18 -0.04 7.38 6.16 1x63A19 PHE 44 HZ -1.31 -0.07 -0.21 -0.04 7.32 5.69 1x63A19 THR 45 H -0.46 0.19 0.24 -0.55 8.28 7.70 1x63A19 THR 45 HA -0.33 0.03 0.67 -0.75 4.39 4.01 1x63A19 THR 45 HB -0.16 -0.09 -0.15 -0.04 4.32 3.88 1x63A19 THR 45 HG23 -0.07 0.01 -0.34 -0.04 1.22 0.78 1x63A19 CYS 46 H -0.23 0.08 0.01 -0.55 8.50 7.81 1x63A19 CYS 46 HA -0.28 0.27 0.66 -0.75 4.58 4.49 1x63A19 CYS 46 HB2 -0.16 0.21 0.21 -0.04 2.97 3.19 1x63A19 CYS 46 HB3 -0.16 -0.30 0.21 -0.04 2.97 2.68 1x63A19 SER 47 H -0.30 0.28 0.41 -0.55 8.46 8.30 1x63A19 SER 47 HA -0.14 0.28 0.85 -0.75 4.49 4.73 1x63A19 SER 47 HB2 -0.27 0.01 0.17 -0.04 3.95 3.82 1x63A19 SER 47 HB3 -0.15 0.06 0.06 -0.04 3.93 3.86 1x63A19 ASN 48 H -0.42 -0.16 0.18 -0.55 8.53 7.59 1x63A19 ASN 48 HA -0.18 0.29 0.75 -0.75 4.76 4.87 1x63A19 ASN 48 HB2 -0.45 0.07 0.08 -0.04 2.88 2.54 1x63A19 ASN 48 HB3 -0.30 -0.21 0.23 -0.04 2.79 2.46 1x63A19 ASN 48 HD21 -0.00 0.05 -0.03 -0.04 7.03 7.00 1x63A19 ASN 48 HD22 0.01 0.02 0.01 -0.04 7.74 7.75 1x63A19 CYS 49 H -0.15 -0.09 0.13 -0.55 8.50 7.84 1x63A19 CYS 49 HA -0.06 0.27 0.61 -0.75 4.58 4.64 1x63A19 CYS 49 HB2 -0.05 0.11 0.02 -0.04 2.97 3.01 1x63A19 CYS 49 HB3 -0.05 0.01 0.06 -0.04 2.97 2.95 1x63A19 LYS 50 H -0.13 -0.23 -0.33 -0.55 8.42 7.17 1x63A19 LYS 50 HA -0.12 0.30 0.21 -0.75 4.32 3.96 1x63A19 LYS 50 HB2 -0.06 0.26 0.09 -0.04 1.87 2.12 1x63A19 LYS 50 HB3 -0.06 -0.02 0.12 -0.04 1.79 1.80 1x63A19 LYS 50 HG2 -0.09 -0.12 -0.73 -0.04 1.46 0.48 1x63A19 LYS 50 HG3 -0.05 0.03 -0.22 -0.04 1.46 1.18 1x63A19 LYS 50 HD2 -0.09 0.24 0.03 -0.04 1.69 1.83 1x63A19 LYS 50 HD3 -0.06 0.05 -0.05 -0.04 1.68 1.58 1x63A19 LYS 50 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.90 1x63A19 LYS 50 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.88 1x63A19 GLN 51 H -0.11 -0.10 0.02 -0.55 8.47 7.72 1x63A19 GLN 51 HA -0.06 0.27 0.95 -0.75 4.36 4.77 1x63A19 GLN 51 HB2 -0.06 -0.17 0.01 -0.04 2.15 1.89 1x63A19 GLN 51 HB3 -0.04 0.12 -0.08 -0.04 2.02 1.99 1x63A19 GLN 51 HG2 -0.04 0.15 -0.47 -0.04 2.40 2.00 1x63A19 GLN 51 HG3 -0.03 -0.05 -0.10 -0.04 2.39 2.17 1x63A19 GLN 51 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 1x63A19 GLN 51 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.64 1x63A19 VAL 52 H -0.05 0.19 0.11 -0.55 8.24 7.94 1x63A19 VAL 52 HA -0.10 0.19 0.48 -0.75 4.13 3.95 1x63A19 VAL 52 HB -0.01 -0.08 0.16 -0.04 2.12 2.15 1x63A19 VAL 52 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.86 1x63A19 VAL 52 HG23 -0.01 0.06 0.10 -0.04 0.95 1.05 1x63A19 ILE 53 H -0.23 0.31 0.22 -0.55 8.25 7.99 1x63A19 ILE 53 HA -0.01 0.05 0.67 -0.75 4.18 4.13 1x63A19 ILE 53 HB -0.51 -0.02 -0.12 -0.04 1.89 1.21 1x63A19 ILE 53 HG12 -0.11 -0.11 -0.02 -0.04 1.49 1.21 1x63A19 ILE 53 HG13 -0.34 0.11 -0.04 -0.04 1.21 0.90 1x63A19 ILE 53 HG23 0.20 0.01 -0.22 -0.04 0.93 0.88 1x63A19 ILE 53 HD13 -0.50 -0.06 -0.26 -0.04 0.88 0.02 1x63A19 GLY 54 H 0.18 0.14 0.01 -0.55 8.43 8.20 1x63A19 GLY 54 HA2 0.22 -0.06 0.27 -0.51 4.01 3.94 1x63A19 GLY 54 HA3 0.13 0.08 0.40 -0.51 4.01 4.10 1x63A19 THR 55 H 0.09 0.05 0.13 -0.55 8.28 8.00 1x63A19 THR 55 HA 0.07 0.05 0.29 -0.75 4.39 4.06 1x63A19 THR 55 HB 0.05 0.01 0.03 -0.04 4.32 4.37 1x63A19 THR 55 HG23 0.04 0.01 0.08 -0.04 1.22 1.32 1x63A19 GLY 56 H 0.11 0.04 -0.39 -0.55 8.43 7.65 1x63A19 GLY 56 HA2 0.09 -0.13 0.34 -0.51 4.01 3.79 1x63A19 GLY 56 HA3 0.11 0.07 0.29 -0.51 4.01 3.98 1x63A19 SER 57 H 0.08 -0.02 0.19 -0.55 8.46 8.16 1x63A19 SER 57 HA -0.03 0.13 0.46 -0.75 4.49 4.29 1x63A19 SER 57 HB2 0.06 -0.10 0.15 -0.04 3.95 4.02 1x63A19 SER 57 HB3 -0.13 0.05 0.06 -0.04 3.93 3.86 1x63A19 PHE 58 H -0.55 0.24 0.22 -0.55 8.34 7.69 1x63A19 PHE 58 HA 0.16 -0.06 0.71 -0.75 4.62 4.67 1x63A19 PHE 58 HB2 0.19 -0.12 -0.17 -0.04 3.15 3.00 1x63A19 PHE 58 HB3 0.31 0.16 -0.28 -0.04 3.06 3.21 1x63A19 PHE 58 HD2 0.05 0.12 -0.26 -0.04 7.28 7.15 1x63A19 PHE 58 HE2 -0.30 0.02 -0.10 -0.04 7.38 6.96 1x63A19 PHE 58 HZ -0.10 0.05 -0.09 -0.04 7.32 7.14 1x63A19 PHE 59 H 0.44 0.42 0.00 -0.55 8.34 8.66 1x63A19 PHE 59 HA -0.16 0.22 0.87 -0.75 4.62 4.80 1x63A19 PHE 59 HB2 0.05 0.13 0.09 -0.04 3.15 3.38 1x63A19 PHE 59 HB3 -0.31 -0.00 -0.03 -0.04 3.06 2.68 1x63A19 PHE 59 HD2 -0.45 -0.05 -0.27 -0.04 7.28 6.47 1x63A19 PHE 59 HE2 -0.16 -0.06 -0.08 -0.04 7.38 7.05 1x63A19 PHE 59 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.21 1x63A19 PRO 60 HA 0.17 0.06 0.54 -0.51 4.44 4.71 1x63A19 PRO 60 HB2 -0.04 0.08 -0.08 -0.04 2.28 2.20 1x63A19 PRO 60 HB3 -0.02 0.02 -0.02 -0.04 2.02 1.96 1x63A19 PRO 60 HG2 -0.07 0.03 0.11 -0.04 2.03 2.05 1x63A19 PRO 60 HG3 -0.29 0.04 0.01 -0.04 2.03 1.76 1x63A19 PRO 60 HD2 -0.19 0.13 0.17 -0.04 3.68 3.75 1x63A19 PRO 60 HD3 0.05 0.12 -0.09 -0.04 3.65 3.69 1x63A19 LYS 61 H 0.08 0.16 0.01 -0.55 8.42 8.11 1x63A19 LYS 61 HA -0.06 0.16 0.70 -0.75 4.32 4.36 1x63A19 LYS 61 HB2 -0.15 -0.10 0.05 -0.04 1.87 1.63 1x63A19 LYS 61 HB3 -0.16 -0.00 0.03 -0.04 1.79 1.62 1x63A19 LYS 61 HG2 -0.62 -0.03 -0.05 -0.04 1.46 0.72 1x63A19 LYS 61 HG3 0.08 0.05 -0.04 -0.04 1.46 1.51 1x63A19 LYS 61 HD2 0.05 0.01 -0.42 -0.04 1.69 1.29 1x63A19 LYS 61 HD3 0.11 -0.02 -0.11 -0.04 1.68 1.62 1x63A19 LYS 61 HE2 -0.55 -0.00 -0.09 -0.04 2.99 2.30 1x63A19 LYS 61 HE3 -0.15 0.24 -0.42 -0.04 2.99 2.62 1x63A19 GLY 62 H -0.02 0.28 0.06 -0.55 8.43 8.20 1x63A19 GLY 62 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 1x63A19 GLY 62 HA3 -0.00 0.01 0.41 -0.51 4.01 3.92 1x63A19 GLU 63 H -0.03 0.22 0.47 -0.55 8.60 8.71 1x63A19 GLU 63 HA -0.05 0.21 0.87 -0.75 4.29 4.56 1x63A19 GLU 63 HB2 0.00 0.01 -0.04 -0.04 2.09 2.02 1x63A19 GLU 63 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 1x63A19 GLU 63 HG2 -0.01 0.01 0.11 -0.04 2.34 2.41 1x63A19 GLU 63 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 1x63A19 ASP 64 H -0.08 0.26 0.23 -0.55 8.40 8.27 1x63A19 ASP 64 HA -0.31 0.19 0.66 -0.75 4.63 4.42 1x63A19 ASP 64 HB2 0.23 0.04 0.10 -0.04 2.71 3.04 1x63A19 ASP 64 HB3 0.07 -0.12 0.15 -0.04 2.70 2.75 1x63A19 PHE 65 H -0.02 0.18 0.13 -0.55 8.34 8.07 1x63A19 PHE 65 HA 0.11 0.13 0.87 -0.75 4.62 4.97 1x63A19 PHE 65 HB2 -0.28 0.05 0.10 -0.04 3.15 2.97 1x63A19 PHE 65 HB3 -0.15 -0.00 -0.13 -0.04 3.06 2.73 1x63A19 PHE 65 HD2 -0.22 -0.03 -0.10 -0.04 7.28 6.88 1x63A19 PHE 65 HE2 -0.15 0.00 -0.11 -0.04 7.38 7.07 1x63A19 PHE 65 HZ 0.37 0.01 -0.10 -0.04 7.32 7.55 1x63A19 TYR 66 H 0.44 0.77 0.15 -0.55 8.29 9.10 1x63A19 TYR 66 HA 0.08 -0.10 1.06 -0.75 4.56 4.84 1x63A19 TYR 66 HB2 0.22 0.25 0.18 -0.04 3.06 3.67 1x63A19 TYR 66 HB3 0.18 0.00 -0.04 -0.04 2.98 3.08 1x63A19 TYR 66 HD2 0.08 -0.08 -0.25 -0.04 7.15 6.85 1x63A19 TYR 66 HE2 0.01 0.04 -0.05 -0.04 6.85 6.81 1x63A19 CYS 67 H 0.04 -0.01 0.18 -0.55 8.50 8.17 1x63A19 CYS 67 HA 0.21 0.18 0.42 -0.75 4.58 4.64 1x63A19 CYS 67 HB2 0.07 0.12 0.12 -0.04 2.97 3.24 1x63A19 CYS 67 HB3 -0.03 0.06 0.13 -0.04 2.97 3.09 1x63A19 VAL 68 H 0.26 0.43 0.10 -0.55 8.24 8.48 1x63A19 VAL 68 HA 0.49 0.12 0.22 -0.75 4.13 4.20 1x63A19 VAL 68 HB 0.17 -0.07 0.14 -0.04 2.12 2.32 1x63A19 VAL 68 HG13 0.16 0.02 -0.14 -0.04 0.97 0.96 1x63A19 VAL 68 HG23 0.30 0.03 -0.10 -0.04 0.95 1.13 1x63A19 THR 69 H 0.10 0.14 -0.09 -0.55 8.28 7.88 1x63A19 THR 69 HA 0.02 0.10 0.32 -0.75 4.39 4.08 1x63A19 THR 69 HB 0.04 -0.14 0.07 -0.04 4.32 4.25 1x63A19 THR 69 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 1x63A19 CYS 70 H 0.07 0.03 -0.19 -0.55 8.50 7.86 1x63A19 CYS 70 HA 0.06 0.06 0.33 -0.75 4.58 4.27 1x63A19 CYS 70 HB2 0.14 0.03 0.07 -0.04 2.97 3.17 1x63A19 CYS 70 HB3 0.28 0.05 -0.00 -0.04 2.97 3.26 1x63A19 HIS 71 H 0.17 0.61 -0.43 -0.55 8.41 8.22 1x63A19 HIS 71 HA 0.20 -0.01 0.50 -0.75 4.63 4.56 1x63A19 HIS 71 HB2 -0.07 -0.03 0.01 -0.04 3.26 3.14 1x63A19 HIS 71 HB3 -0.49 0.15 0.03 -0.04 3.20 2.85 1x63A19 HIS 71 HD2 -1.67 -0.01 -0.15 -0.04 6.97 5.09 1x63A19 HIS 71 HE1 -0.26 0.02 -0.02 -0.04 7.75 7.45 1x63A19 GLU 72 H -0.08 0.63 0.03 -0.55 8.60 8.64 1x63A19 GLU 72 HA -0.34 -0.08 0.40 -0.75 4.29 3.52 1x63A19 GLU 72 HB2 -0.05 0.05 0.15 -0.04 2.09 2.20 1x63A19 GLU 72 HB3 -0.07 -0.03 -0.07 -0.04 1.99 1.78 1x63A19 GLU 72 HG2 -0.07 -0.03 -0.09 -0.04 2.34 2.11 1x63A19 GLU 72 HG3 0.00 -0.06 -0.58 -0.04 2.34 1.65 1x63A19 THR 73 H -0.06 0.44 -0.12 -0.55 8.28 7.98 1x63A19 THR 73 HA -0.07 0.21 0.43 -0.75 4.39 4.20 1x63A19 THR 73 HB -0.04 -0.09 -0.03 -0.04 4.32 4.12 1x63A19 THR 73 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1x63A19 LYS 74 H -0.07 0.37 -0.11 -0.55 8.42 8.05 1x63A19 LYS 74 HA -0.20 -0.00 0.41 -0.75 4.32 3.78 1x63A19 LYS 74 HB2 -0.05 -0.08 0.15 -0.04 1.87 1.86 1x63A19 LYS 74 HB3 -0.05 -0.08 0.24 -0.04 1.79 1.85 1x63A19 LYS 74 HG2 -1.65 -0.02 -0.18 -0.04 1.46 -0.43 1x63A19 LYS 74 HG3 -0.56 0.02 -0.01 -0.04 1.46 0.86 1x63A19 LYS 74 HD2 0.03 -0.04 -0.02 -0.04 1.69 1.62 1x63A19 LYS 74 HD3 -0.38 -0.07 -0.06 -0.04 1.68 1.13 1x63A19 LYS 74 HE2 -0.39 -0.02 -0.04 -0.04 2.99 2.50 1x63A19 LYS 74 HE3 -0.27 0.05 -0.02 -0.04 2.99 2.71 1x63A19 PHE 75 H -0.10 0.31 -0.10 -0.55 8.34 7.89 1x63A19 PHE 75 HA -0.11 0.14 0.86 -0.75 4.62 4.75 1x63A19 PHE 75 HB2 -0.47 -0.00 0.22 -0.04 3.15 2.85 1x63A19 PHE 75 HB3 -0.11 -0.05 0.02 -0.04 3.06 2.88 1x63A19 PHE 75 HD2 -0.03 0.02 0.04 -0.04 7.28 7.27 1x63A19 PHE 75 HE2 -0.13 -0.04 -0.05 -0.04 7.38 7.12 1x63A19 PHE 75 HZ -0.16 -0.06 -0.05 -0.04 7.32 7.00 1x63A19 ALA 76 H -0.41 0.24 0.18 -0.55 8.40 7.85 1x63A19 ALA 76 HA -0.09 -0.08 0.35 -0.75 4.34 3.77 1x63A19 ALA 76 HB3 -0.26 -0.01 0.15 -0.04 1.41 1.25 1x63A19 SER 77 H -0.06 -0.02 0.16 -0.55 8.46 7.99 1x63A19 SER 77 HA -0.03 -0.09 0.31 -0.75 4.49 3.93 1x63A19 SER 77 HB2 -0.04 -0.13 0.01 -0.04 3.95 3.75 1x63A19 SER 77 HB3 -0.06 0.22 -0.10 -0.04 3.93 3.95 1x63A19 GLY 78 H -0.04 -0.07 -0.47 -0.55 8.43 7.30 1x63A19 GLY 78 HA2 -0.05 0.16 0.98 -0.51 4.01 4.58 1x63A19 GLY 78 HA3 -0.05 0.19 0.29 -0.51 4.01 3.93 1x63A19 PRO 79 HA -0.02 0.01 0.39 -0.51 4.44 4.31 1x63A19 PRO 79 HB2 -0.02 0.07 0.07 -0.04 2.28 2.36 1x63A19 PRO 79 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 1x63A19 PRO 79 HG2 -0.03 0.02 -0.02 -0.04 2.03 1.96 1x63A19 PRO 79 HG3 -0.02 0.00 0.06 -0.04 2.03 2.03 1x63A19 PRO 79 HD2 -0.04 0.16 0.25 -0.04 3.68 4.01 1x63A19 PRO 79 HD3 -0.03 0.21 0.16 -0.04 3.65 3.94 1x63A19 SER 80 H -0.01 0.07 0.16 -0.55 8.46 8.13 1x63A19 SER 80 HA -0.01 0.24 0.82 -0.75 4.49 4.79 1x63A19 SER 80 HB2 -0.01 0.05 0.02 -0.04 3.95 3.97 1x63A19 SER 80 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 1x63A19 SER 81 H -0.01 0.21 0.07 -0.55 8.46 8.19 1x63A19 SER 81 HA -0.01 0.16 0.93 -0.75 4.49 4.82 1x63A19 SER 81 HB2 -0.02 0.08 -0.04 -0.04 3.95 3.93 1x63A19 SER 81 HB3 -0.01 0.02 0.19 -0.04 3.93 4.08 1x63A19 GLY 82 H -0.01 0.22 -0.05 -0.55 8.43 8.05 1x63A19 GLY 82 HA2 -0.00 0.06 0.11 -0.51 4.01 3.67 1x63A19 GLY 82 HA3 -0.01 0.05 0.17 -0.51 4.01 3.71