============================================================================= 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 -10.335 -10.422 4.503 -99.200 -91.000 TYR 34 0.840 0.583 -6.688 -7.828 -99.200 -91.000 TRP 39 1.040 -3.573 -5.604 0.229 -99.200 -91.000 TRP6 39 1.020 -2.716 -6.007 -1.932 -99.200 -91.000 HIS 40 0.900 -9.345 0.086 2.931 -99.200 -91.000 PHE 44 1.000 0.978 -2.423 -0.151 -99.200 -91.000 PHE 58 1.000 3.188 -1.676 -4.173 -99.200 -91.000 PHE 59 1.000 10.988 -1.761 -5.099 -99.200 -91.000 PHE 65 1.000 1.684 -7.652 -1.973 -99.200 -91.000 TYR 66 0.840 10.112 -9.256 0.582 -99.200 -91.000 HIS 71 0.900 13.680 -3.663 -4.486 -99.200 -91.000 PHE 75 1.000 14.584 -8.313 -4.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x63A4 GLY 1 HA2 0.00 -0.05 0.22 -0.51 4.01 3.67 1x63A4 GLY 1 HA3 0.00 -0.00 0.15 -0.51 4.01 3.64 1x63A4 SER 2 H -0.00 0.14 0.03 -0.55 8.46 8.08 1x63A4 SER 2 HA -0.00 0.12 0.51 -0.75 4.49 4.36 1x63A4 SER 2 HB2 -0.00 0.03 0.16 -0.04 3.95 4.09 1x63A4 SER 2 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.98 1x63A4 SER 3 H -0.00 0.44 -0.78 -0.55 8.46 7.57 1x63A4 SER 3 HA -0.00 0.11 0.57 -0.75 4.49 4.41 1x63A4 SER 3 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 1x63A4 SER 3 HB3 0.00 -0.07 -0.04 -0.04 3.93 3.78 1x63A4 GLY 4 H -0.00 0.08 0.00 -0.55 8.43 7.97 1x63A4 GLY 4 HA2 -0.00 -0.05 0.32 -0.51 4.01 3.77 1x63A4 GLY 4 HA3 -0.00 0.18 0.32 -0.51 4.01 4.00 1x63A4 SER 5 H -0.00 0.02 0.11 -0.55 8.46 8.04 1x63A4 SER 5 HA -0.00 0.26 0.86 -0.75 4.49 4.86 1x63A4 SER 5 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 1x63A4 SER 5 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.91 1x63A4 SER 6 H -0.00 0.00 0.09 -0.55 8.46 8.00 1x63A4 SER 6 HA -0.00 0.09 0.60 -0.75 4.49 4.41 1x63A4 SER 6 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.02 1x63A4 SER 6 HB3 -0.00 0.05 0.18 -0.04 3.93 4.11 1x63A4 GLY 7 H -0.00 0.30 0.19 -0.55 8.43 8.37 1x63A4 GLY 7 HA2 -0.00 0.14 0.22 -0.51 4.01 3.85 1x63A4 GLY 7 HA3 -0.00 -0.01 0.29 -0.51 4.01 3.77 1x63A4 LYS 8 H -0.01 0.01 -0.33 -0.55 8.42 7.54 1x63A4 LYS 8 HA -0.01 -0.03 0.26 -0.75 4.32 3.79 1x63A4 LYS 8 HB2 -0.00 0.25 -0.30 -0.04 1.87 1.77 1x63A4 LYS 8 HB3 -0.00 -0.02 0.23 -0.04 1.79 1.96 1x63A4 LYS 8 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1x63A4 LYS 8 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.27 1x63A4 LYS 8 HD2 -0.00 0.14 -0.02 -0.04 1.69 1.77 1x63A4 LYS 8 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1x63A4 LYS 8 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 1x63A4 LYS 8 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.90 1x63A4 CYS 9 H -0.01 -0.02 -0.46 -0.55 8.50 7.47 1x63A4 CYS 9 HA -0.01 0.23 0.85 -0.75 4.58 4.90 1x63A4 CYS 9 HB2 -0.01 0.21 -0.11 -0.04 2.97 3.02 1x63A4 CYS 9 HB3 -0.01 -0.07 0.06 -0.04 2.97 2.92 1x63A4 THR 10 H -0.01 0.23 -0.21 -0.55 8.28 7.74 1x63A4 THR 10 HA -0.01 0.14 0.64 -0.75 4.39 4.42 1x63A4 THR 10 HB -0.01 -0.01 -0.10 -0.04 4.32 4.16 1x63A4 THR 10 HG23 -0.00 0.00 0.05 -0.04 1.22 1.22 1x63A4 THR 11 H -0.00 0.13 0.09 -0.55 8.28 7.94 1x63A4 THR 11 HA -0.00 0.01 0.35 -0.75 4.39 3.99 1x63A4 THR 11 HB -0.00 0.05 -0.06 -0.04 4.32 4.27 1x63A4 THR 11 HG23 -0.00 0.00 0.05 -0.04 1.22 1.23 1x63A4 ARG 12 H -0.01 0.10 0.18 -0.55 8.46 8.18 1x63A4 ARG 12 HA -0.01 0.09 0.61 -0.75 4.34 4.28 1x63A4 ARG 12 HB2 -0.01 0.05 0.14 -0.04 1.90 2.04 1x63A4 ARG 12 HB3 -0.01 -0.03 0.20 -0.04 1.80 1.92 1x63A4 ARG 12 HG2 -0.01 -0.02 -0.19 -0.04 1.67 1.41 1x63A4 ARG 12 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 1x63A4 ARG 12 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1x63A4 ARG 12 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 1x63A4 GLU 13 H -0.01 0.30 0.26 -0.55 8.60 8.61 1x63A4 GLU 13 HA -0.01 0.14 0.69 -0.75 4.29 4.36 1x63A4 GLU 13 HB2 -0.01 0.02 -0.10 -0.04 2.09 1.96 1x63A4 GLU 13 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 1x63A4 GLU 13 HG2 -0.01 -0.06 -1.13 -0.04 2.34 1.11 1x63A4 GLU 13 HG3 -0.00 -0.02 -0.23 -0.04 2.34 2.05 1x63A4 ASP 14 H -0.01 0.18 0.04 -0.55 8.40 8.06 1x63A4 ASP 14 HA -0.02 0.20 0.93 -0.75 4.63 4.99 1x63A4 ASP 14 HB2 -0.02 -0.01 0.22 -0.04 2.71 2.86 1x63A4 ASP 14 HB3 -0.02 0.03 0.06 -0.04 2.70 2.73 1x63A4 SER 15 H -0.03 0.32 -0.02 -0.55 8.46 8.19 1x63A4 SER 15 HA -0.03 0.16 0.61 -0.75 4.49 4.47 1x63A4 SER 15 HB2 -0.02 0.19 -0.01 -0.04 3.95 4.06 1x63A4 SER 15 HB3 -0.02 -0.03 -0.37 -0.04 3.93 3.47 1x63A4 PRO 16 HA -0.10 0.07 0.44 -0.51 4.44 4.34 1x63A4 PRO 16 HB2 -0.16 -0.01 -0.03 -0.04 2.28 2.04 1x63A4 PRO 16 HB3 -0.11 0.04 0.03 -0.04 2.02 1.94 1x63A4 PRO 16 HG2 -0.09 0.05 -0.05 -0.04 2.03 1.90 1x63A4 PRO 16 HG3 -0.07 0.00 -0.08 -0.04 2.03 1.84 1x63A4 PRO 16 HD2 -0.04 0.29 0.27 -0.04 3.68 4.15 1x63A4 PRO 16 HD3 -0.05 0.07 0.10 -0.04 3.65 3.73 1x63A4 LYS 17 H -0.10 0.21 0.26 -0.55 8.42 8.23 1x63A4 LYS 17 HA -0.07 -0.09 0.39 -0.75 4.32 3.79 1x63A4 LYS 17 HB2 -0.06 0.00 0.12 -0.04 1.87 1.89 1x63A4 LYS 17 HB3 -0.04 0.13 -0.11 -0.04 1.79 1.73 1x63A4 LYS 17 HG2 -0.03 0.01 -0.06 -0.04 1.46 1.34 1x63A4 LYS 17 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 1x63A4 LYS 17 HD2 0.03 0.11 -0.21 -0.04 1.69 1.58 1x63A4 LYS 17 HD3 0.01 -0.15 -0.26 -0.04 1.68 1.23 1x63A4 LYS 17 HE2 0.03 -0.04 0.00 -0.04 2.99 2.94 1x63A4 LYS 17 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1x63A4 CYS 18 H -0.10 0.20 -0.09 -0.55 8.50 7.97 1x63A4 CYS 18 HA -0.42 0.43 0.71 -0.75 4.58 4.55 1x63A4 CYS 18 HB2 -0.30 0.24 0.17 -0.04 2.97 3.04 1x63A4 CYS 18 HB3 -0.07 -0.37 0.14 -0.04 2.97 2.63 1x63A4 LYS 19 H -0.47 0.08 0.29 -0.55 8.42 7.78 1x63A4 LYS 19 HA -0.24 0.29 0.89 -0.75 4.32 4.51 1x63A4 LYS 19 HB2 -0.44 0.00 0.02 -0.04 1.87 1.42 1x63A4 LYS 19 HB3 0.23 -0.01 0.01 -0.04 1.79 1.98 1x63A4 LYS 19 HG2 0.07 0.04 0.04 -0.04 1.46 1.57 1x63A4 LYS 19 HG3 0.20 0.02 -0.01 -0.04 1.46 1.62 1x63A4 LYS 19 HD2 0.22 -0.02 -0.19 -0.04 1.69 1.66 1x63A4 LYS 19 HD3 0.10 0.02 0.04 -0.04 1.68 1.80 1x63A4 LYS 19 HE2 0.21 0.00 -0.00 -0.04 2.99 3.16 1x63A4 LYS 19 HE3 0.26 0.01 -0.03 -0.04 2.99 3.19 1x63A4 GLY 20 H -0.05 -0.08 0.19 -0.55 8.43 7.95 1x63A4 GLY 20 HA2 -0.12 0.20 0.45 -0.51 4.01 4.03 1x63A4 GLY 20 HA3 0.03 0.01 0.35 -0.51 4.01 3.89 1x63A4 CYS 21 H -0.12 -0.11 0.01 -0.55 8.50 7.73 1x63A4 CYS 21 HA 0.02 0.29 0.73 -0.75 4.58 4.87 1x63A4 CYS 21 HB2 0.06 0.09 0.03 -0.04 2.97 3.11 1x63A4 CYS 21 HB3 0.04 0.01 0.02 -0.04 2.97 3.00 1x63A4 PHE 22 H -0.32 -0.21 -0.47 -0.55 8.34 6.78 1x63A4 PHE 22 HA -0.01 0.37 0.10 -0.75 4.62 4.33 1x63A4 PHE 22 HB2 0.02 0.22 0.20 -0.04 3.15 3.55 1x63A4 PHE 22 HB3 0.01 -0.03 0.13 -0.04 3.06 3.12 1x63A4 PHE 22 HD2 0.02 0.06 -0.21 -0.04 7.28 7.11 1x63A4 PHE 22 HE2 0.05 -0.06 -0.00 -0.04 7.38 7.32 1x63A4 PHE 22 HZ 0.06 -0.08 0.01 -0.04 7.32 7.27 1x63A4 LYS 23 H 0.07 -0.10 -0.14 -0.55 8.42 7.70 1x63A4 LYS 23 HA 0.08 0.24 0.91 -0.75 4.32 4.80 1x63A4 LYS 23 HB2 0.15 -0.12 -0.02 -0.04 1.87 1.84 1x63A4 LYS 23 HB3 0.08 0.08 -0.05 -0.04 1.79 1.86 1x63A4 LYS 23 HG2 0.08 0.11 -0.16 -0.04 1.46 1.45 1x63A4 LYS 23 HG3 0.10 0.01 -0.39 -0.04 1.46 1.14 1x63A4 LYS 23 HD2 0.00 -0.07 -0.06 -0.04 1.69 1.52 1x63A4 LYS 23 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 1x63A4 LYS 23 HE2 0.05 0.07 -0.05 -0.04 2.99 3.02 1x63A4 LYS 23 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1x63A4 ALA 24 H 0.04 0.18 0.08 -0.55 8.40 8.15 1x63A4 ALA 24 HA -0.01 -0.01 0.23 -0.75 4.34 3.79 1x63A4 ALA 24 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 1x63A4 ILE 25 H -0.06 0.54 0.12 -0.55 8.25 8.29 1x63A4 ILE 25 HA 0.14 0.04 0.84 -0.75 4.18 4.44 1x63A4 ILE 25 HB -0.18 0.12 0.05 -0.04 1.89 1.84 1x63A4 ILE 25 HG12 -0.55 0.02 -0.07 -0.04 1.49 0.84 1x63A4 ILE 25 HG13 -0.28 0.12 0.01 -0.04 1.21 1.02 1x63A4 ILE 25 HG23 -0.22 -0.08 -0.03 -0.04 0.93 0.56 1x63A4 ILE 25 HD13 -0.68 -0.05 -0.21 -0.04 0.88 -0.10 1x63A4 VAL 26 H 0.06 0.06 0.10 -0.55 8.24 7.91 1x63A4 VAL 26 HA -0.01 0.24 0.82 -0.75 4.13 4.43 1x63A4 VAL 26 HB 0.00 -0.16 0.16 -0.04 2.12 2.08 1x63A4 VAL 26 HG13 0.01 0.05 -0.13 -0.04 0.97 0.86 1x63A4 VAL 26 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1x63A4 ALA 27 H -0.01 0.09 0.15 -0.55 8.40 8.09 1x63A4 ALA 27 HA -0.02 0.21 0.63 -0.75 4.34 4.41 1x63A4 ALA 27 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1x63A4 GLY 28 H -0.00 0.04 0.10 -0.55 8.43 8.03 1x63A4 GLY 28 HA2 0.00 0.07 0.32 -0.51 4.01 3.89 1x63A4 GLY 28 HA3 0.00 -0.00 0.29 -0.51 4.01 3.79 1x63A4 ASP 29 H 0.01 -0.12 -0.68 -0.55 8.40 7.07 1x63A4 ASP 29 HA 0.02 0.02 0.44 -0.75 4.63 4.36 1x63A4 ASP 29 HB2 0.04 -0.07 -0.02 -0.04 2.71 2.62 1x63A4 ASP 29 HB3 0.07 0.04 -0.12 -0.04 2.70 2.65 1x63A4 GLN 30 H 0.03 0.07 0.19 -0.55 8.47 8.21 1x63A4 GLN 30 HA 0.01 0.17 0.58 -0.75 4.36 4.37 1x63A4 GLN 30 HB2 0.03 -0.09 0.26 -0.04 2.15 2.31 1x63A4 GLN 30 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 1x63A4 GLN 30 HG2 0.01 0.08 0.09 -0.04 2.40 2.54 1x63A4 GLN 30 HG3 0.02 0.03 0.14 -0.04 2.39 2.53 1x63A4 GLN 30 HE21 0.01 0.04 0.05 -0.04 6.97 7.03 1x63A4 GLN 30 HE22 0.02 -0.00 0.04 -0.04 7.69 7.70 1x63A4 ASN 31 H -0.01 0.33 0.30 -0.55 8.53 8.60 1x63A4 ASN 31 HA 0.01 -0.06 0.85 -0.75 4.76 4.81 1x63A4 ASN 31 HB2 -0.09 0.08 -0.14 -0.04 2.88 2.69 1x63A4 ASN 31 HB3 -0.13 -0.15 -0.23 -0.04 2.79 2.24 1x63A4 ASN 31 HD21 -0.04 -0.07 0.01 -0.04 7.03 6.89 1x63A4 ASN 31 HD22 0.00 0.06 -0.05 -0.04 7.74 7.72 1x63A4 VAL 32 H -0.11 0.25 -0.02 -0.55 8.24 7.81 1x63A4 VAL 32 HA -0.14 0.24 0.89 -0.75 4.13 4.37 1x63A4 VAL 32 HB -0.88 -0.14 0.11 -0.04 2.12 1.17 1x63A4 VAL 32 HG13 -0.92 0.05 -0.19 -0.04 0.97 -0.13 1x63A4 VAL 32 HG23 -0.20 0.06 -0.62 -0.04 0.95 0.15 1x63A4 GLU 33 H -0.05 0.21 0.03 -0.55 8.60 8.25 1x63A4 GLU 33 HA -0.11 0.30 0.95 -0.75 4.29 4.68 1x63A4 GLU 33 HB2 -0.08 -0.05 -0.01 -0.04 2.09 1.91 1x63A4 GLU 33 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.92 1x63A4 GLU 33 HG2 -0.09 0.08 -0.21 -0.04 2.34 2.08 1x63A4 GLU 33 HG3 -0.14 0.03 -0.15 -0.04 2.34 2.05 1x63A4 TYR 34 H 0.07 0.71 -0.03 -0.55 8.29 8.48 1x63A4 TYR 34 HA 0.13 0.14 0.82 -0.75 4.56 4.90 1x63A4 TYR 34 HB2 0.38 0.05 -0.13 -0.04 3.06 3.32 1x63A4 TYR 34 HB3 0.40 -0.01 -0.06 -0.04 2.98 3.26 1x63A4 TYR 34 HD2 0.43 -0.02 -0.10 -0.04 7.15 7.41 1x63A4 TYR 34 HE2 0.28 0.02 -0.07 -0.04 6.85 7.04 1x63A4 LYS 35 H 0.06 0.17 -0.03 -0.55 8.42 8.07 1x63A4 LYS 35 HA -0.06 0.02 0.31 -0.75 4.32 3.84 1x63A4 LYS 35 HB2 -0.62 0.21 0.10 -0.04 1.87 1.51 1x63A4 LYS 35 HB3 -0.15 -0.00 0.18 -0.04 1.79 1.78 1x63A4 LYS 35 HG2 0.06 -0.01 0.01 -0.04 1.46 1.48 1x63A4 LYS 35 HG3 0.12 -0.00 -0.25 -0.04 1.46 1.29 1x63A4 LYS 35 HD2 0.11 0.03 -0.02 -0.04 1.69 1.77 1x63A4 LYS 35 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1x63A4 LYS 35 HE2 0.08 -0.00 0.00 -0.04 2.99 3.03 1x63A4 LYS 35 HE3 0.11 -0.01 -0.00 -0.04 2.99 3.04 1x63A4 GLY 36 H -0.08 0.07 -0.18 -0.55 8.43 7.69 1x63A4 GLY 36 HA2 -0.10 -0.02 0.30 -0.51 4.01 3.69 1x63A4 GLY 36 HA3 -0.12 0.20 0.82 -0.51 4.01 4.41 1x63A4 THR 37 H -0.19 0.33 -0.22 -0.55 8.28 7.65 1x63A4 THR 37 HA -0.40 0.08 0.32 -0.75 4.39 3.64 1x63A4 THR 37 HB -1.27 -0.06 -0.01 -0.04 4.32 2.94 1x63A4 THR 37 HG23 -0.10 0.02 0.03 -0.04 1.22 1.14 1x63A4 VAL 38 H -0.93 0.22 0.15 -0.55 8.24 7.14 1x63A4 VAL 38 HA -0.39 0.35 0.66 -0.75 4.13 4.00 1x63A4 VAL 38 HB -0.25 0.12 -0.24 -0.04 2.12 1.70 1x63A4 VAL 38 HG13 -0.34 0.02 -0.22 -0.04 0.97 0.40 1x63A4 VAL 38 HG23 -0.23 -0.05 -0.33 -0.04 0.95 0.31 1x63A4 TRP 39 H -0.03 0.62 0.15 -0.55 7.97 8.17 1x63A4 TRP 39 HA -0.16 0.00 1.05 -0.75 4.62 4.76 1x63A4 TRP 39 HB2 -0.04 0.10 0.12 -0.04 3.23 3.37 1x63A4 TRP 39 HB3 0.06 -0.03 -0.07 -0.04 3.23 3.15 1x63A4 TRP 39 HD1 -0.05 -0.11 0.01 -0.04 7.22 7.02 1x63A4 TRP 39 HE1 0.02 0.07 -0.06 -0.04 10.20 10.19 1x63A4 TRP 39 HE3 -0.53 0.22 -0.03 -0.04 7.59 7.21 1x63A4 TRP 39 HZ2 0.26 0.06 -0.06 -0.04 7.44 7.66 1x63A4 TRP 39 HZ3 -0.08 0.05 -0.18 -0.04 7.13 6.88 1x63A4 TRP 39 HH2 0.41 0.09 -0.08 -0.04 7.19 7.56 1x63A4 HIS 40 H -0.08 0.11 0.18 -0.55 8.41 8.07 1x63A4 HIS 40 HA 0.01 0.16 0.44 -0.75 4.63 4.49 1x63A4 HIS 40 HB2 0.04 -0.09 0.23 -0.04 3.26 3.40 1x63A4 HIS 40 HB3 0.02 0.04 0.11 -0.04 3.20 3.33 1x63A4 HIS 40 HD2 -0.01 0.04 -0.01 -0.04 6.97 6.95 1x63A4 HIS 40 HE1 -0.03 0.13 -0.04 -0.04 7.75 7.77 1x63A4 LYS 41 H 0.12 0.65 0.48 -0.55 8.42 9.11 1x63A4 LYS 41 HA 0.08 -0.04 0.35 -0.75 4.32 3.96 1x63A4 LYS 41 HB2 0.05 0.04 0.03 -0.04 1.87 1.95 1x63A4 LYS 41 HB3 0.06 -0.02 0.18 -0.04 1.79 1.97 1x63A4 LYS 41 HG2 0.05 0.05 -0.19 -0.04 1.46 1.33 1x63A4 LYS 41 HG3 0.06 -0.12 0.12 -0.04 1.46 1.48 1x63A4 LYS 41 HD2 0.03 -0.06 0.08 -0.04 1.69 1.69 1x63A4 LYS 41 HD3 0.03 0.01 0.07 -0.04 1.68 1.76 1x63A4 LYS 41 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1x63A4 LYS 41 HE3 0.03 0.02 0.03 -0.04 2.99 3.02 1x63A4 ASP 42 H 0.12 -0.13 -0.73 -0.55 8.40 7.11 1x63A4 ASP 42 HA 0.05 0.20 0.69 -0.75 4.63 4.82 1x63A4 ASP 42 HB2 0.02 0.06 -0.00 -0.04 2.71 2.75 1x63A4 ASP 42 HB3 0.03 0.00 -0.01 -0.04 2.70 2.68 1x63A4 CYS 43 H 0.17 -0.11 -0.06 -0.55 8.50 7.96 1x63A4 CYS 43 HA 0.08 0.12 0.42 -0.75 4.58 4.44 1x63A4 CYS 43 HB2 0.25 -0.13 0.23 -0.04 2.97 3.28 1x63A4 CYS 43 HB3 0.24 -0.05 0.06 -0.04 2.97 3.17 1x63A4 PHE 44 H 0.27 0.58 -0.27 -0.55 8.34 8.36 1x63A4 PHE 44 HA -0.29 -0.02 0.33 -0.75 4.62 3.88 1x63A4 PHE 44 HB2 0.00 0.08 -0.03 -0.04 3.15 3.16 1x63A4 PHE 44 HB3 -0.11 -0.14 0.03 -0.04 3.06 2.80 1x63A4 PHE 44 HD2 -0.65 -0.04 -0.10 -0.04 7.28 6.45 1x63A4 PHE 44 HE2 -1.48 0.04 -0.19 -0.04 7.38 5.71 1x63A4 PHE 44 HZ -1.64 -0.05 -0.20 -0.04 7.32 5.39 1x63A4 THR 45 H -0.57 0.17 0.23 -0.55 8.28 7.56 1x63A4 THR 45 HA -0.29 0.02 0.71 -0.75 4.39 4.08 1x63A4 THR 45 HB -0.16 -0.09 -0.16 -0.04 4.32 3.87 1x63A4 THR 45 HG23 -0.08 0.03 -0.29 -0.04 1.22 0.85 1x63A4 CYS 46 H -0.21 0.09 -0.02 -0.55 8.50 7.82 1x63A4 CYS 46 HA -0.28 0.31 0.68 -0.75 4.58 4.54 1x63A4 CYS 46 HB2 -0.12 0.21 0.20 -0.04 2.97 3.21 1x63A4 CYS 46 HB3 -0.11 -0.34 0.21 -0.04 2.97 2.68 1x63A4 SER 47 H -0.30 0.33 0.38 -0.55 8.46 8.33 1x63A4 SER 47 HA -0.17 0.28 0.82 -0.75 4.49 4.67 1x63A4 SER 47 HB2 -0.24 -0.05 0.13 -0.04 3.95 3.75 1x63A4 SER 47 HB3 -0.55 -0.04 0.08 -0.04 3.93 3.38 1x63A4 ASN 48 H -0.26 -0.14 0.15 -0.55 8.53 7.73 1x63A4 ASN 48 HA -0.09 0.28 0.72 -0.75 4.76 4.91 1x63A4 ASN 48 HB2 -0.04 0.07 0.09 -0.04 2.88 2.95 1x63A4 ASN 48 HB3 -0.03 -0.22 0.24 -0.04 2.79 2.73 1x63A4 ASN 48 HD21 0.03 0.05 -0.03 -0.04 7.03 7.04 1x63A4 ASN 48 HD22 0.07 0.02 0.01 -0.04 7.74 7.80 1x63A4 CYS 49 H -0.05 -0.07 0.13 -0.55 8.50 7.96 1x63A4 CYS 49 HA -0.02 0.24 0.55 -0.75 4.58 4.59 1x63A4 CYS 49 HB2 -0.01 0.11 0.02 -0.04 2.97 3.04 1x63A4 CYS 49 HB3 -0.00 0.02 0.08 -0.04 2.97 3.02 1x63A4 LYS 50 H -0.09 -0.22 -0.33 -0.55 8.42 7.22 1x63A4 LYS 50 HA -0.11 0.31 0.19 -0.75 4.32 3.96 1x63A4 LYS 50 HB2 -0.04 0.24 0.19 -0.04 1.87 2.21 1x63A4 LYS 50 HB3 -0.06 -0.02 0.12 -0.04 1.79 1.80 1x63A4 LYS 50 HG2 -0.06 -0.04 -0.89 -0.04 1.46 0.43 1x63A4 LYS 50 HG3 -0.04 0.01 -0.19 -0.04 1.46 1.19 1x63A4 LYS 50 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.54 1x63A4 LYS 50 HD3 -0.11 -0.04 -0.16 -0.04 1.68 1.33 1x63A4 LYS 50 HE2 -0.06 0.15 -0.03 -0.04 2.99 3.01 1x63A4 LYS 50 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.82 1x63A4 GLN 51 H -0.08 -0.10 -0.01 -0.55 8.47 7.74 1x63A4 GLN 51 HA -0.04 0.27 0.93 -0.75 4.36 4.77 1x63A4 GLN 51 HB2 -0.03 -0.17 0.02 -0.04 2.15 1.93 1x63A4 GLN 51 HB3 -0.02 0.13 -0.09 -0.04 2.02 2.00 1x63A4 GLN 51 HG2 -0.02 0.11 -0.38 -0.04 2.40 2.07 1x63A4 GLN 51 HG3 -0.01 -0.04 -0.08 -0.04 2.39 2.22 1x63A4 GLN 51 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 1x63A4 GLN 51 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 1x63A4 VAL 52 H -0.04 0.18 0.12 -0.55 8.24 7.95 1x63A4 VAL 52 HA -0.08 0.17 0.45 -0.75 4.13 3.92 1x63A4 VAL 52 HB -0.00 -0.09 0.17 -0.04 2.12 2.15 1x63A4 VAL 52 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.90 1x63A4 VAL 52 HG23 -0.01 0.07 0.10 -0.04 0.95 1.06 1x63A4 ILE 53 H -0.14 0.28 0.26 -0.55 8.25 8.10 1x63A4 ILE 53 HA 0.04 0.03 0.62 -0.75 4.18 4.11 1x63A4 ILE 53 HB -0.07 -0.02 -0.12 -0.04 1.89 1.64 1x63A4 ILE 53 HG12 -0.02 -0.13 -0.01 -0.04 1.49 1.29 1x63A4 ILE 53 HG13 -0.20 0.16 -0.01 -0.04 1.21 1.11 1x63A4 ILE 53 HG23 0.25 -0.04 -0.20 -0.04 0.93 0.89 1x63A4 ILE 53 HD13 -0.32 -0.05 -0.28 -0.04 0.88 0.18 1x63A4 GLY 54 H 0.22 0.16 0.01 -0.55 8.43 8.27 1x63A4 GLY 54 HA2 0.15 -0.07 0.28 -0.51 4.01 3.87 1x63A4 GLY 54 HA3 0.09 0.05 0.40 -0.51 4.01 4.05 1x63A4 THR 55 H 0.05 0.03 0.12 -0.55 8.28 7.93 1x63A4 THR 55 HA 0.02 0.06 0.29 -0.75 4.39 4.00 1x63A4 THR 55 HB 0.03 0.01 0.01 -0.04 4.32 4.32 1x63A4 THR 55 HG23 0.02 0.02 0.07 -0.04 1.22 1.29 1x63A4 GLY 56 H 0.08 0.02 -0.32 -0.55 8.43 7.66 1x63A4 GLY 56 HA2 0.07 -0.13 0.33 -0.51 4.01 3.76 1x63A4 GLY 56 HA3 0.10 0.07 0.29 -0.51 4.01 3.96 1x63A4 SER 57 H 0.06 -0.03 0.19 -0.55 8.46 8.13 1x63A4 SER 57 HA -0.01 0.14 0.48 -0.75 4.49 4.35 1x63A4 SER 57 HB2 -0.02 -0.02 0.18 -0.04 3.95 4.05 1x63A4 SER 57 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.81 1x63A4 PHE 58 H -0.52 0.25 0.23 -0.55 8.34 7.73 1x63A4 PHE 58 HA 0.10 -0.06 0.63 -0.75 4.62 4.54 1x63A4 PHE 58 HB2 0.17 -0.11 -0.13 -0.04 3.15 3.03 1x63A4 PHE 58 HB3 0.27 0.15 -0.29 -0.04 3.06 3.14 1x63A4 PHE 58 HD2 0.05 0.11 -0.22 -0.04 7.28 7.18 1x63A4 PHE 58 HE2 -0.22 0.02 -0.11 -0.04 7.38 7.03 1x63A4 PHE 58 HZ -0.12 0.02 -0.17 -0.04 7.32 7.02 1x63A4 PHE 59 H 0.42 0.55 0.09 -0.55 8.34 8.85 1x63A4 PHE 59 HA -0.20 0.22 0.88 -0.75 4.62 4.76 1x63A4 PHE 59 HB2 -0.01 0.03 0.10 -0.04 3.15 3.23 1x63A4 PHE 59 HB3 -0.30 0.01 0.00 -0.04 3.06 2.74 1x63A4 PHE 59 HD2 -0.35 -0.02 -0.25 -0.04 7.28 6.62 1x63A4 PHE 59 HE2 -0.23 -0.06 -0.08 -0.04 7.38 6.97 1x63A4 PHE 59 HZ -0.14 -0.01 -0.07 -0.04 7.32 7.06 1x63A4 PRO 60 HA 0.33 0.04 0.51 -0.51 4.44 4.81 1x63A4 PRO 60 HB2 -0.08 0.06 -0.08 -0.04 2.28 2.15 1x63A4 PRO 60 HB3 0.36 0.02 -0.00 -0.04 2.02 2.36 1x63A4 PRO 60 HG2 -0.17 0.02 0.10 -0.04 2.03 1.95 1x63A4 PRO 60 HG3 -0.36 0.05 0.01 -0.04 2.03 1.69 1x63A4 PRO 60 HD2 -0.24 0.14 0.16 -0.04 3.68 3.70 1x63A4 PRO 60 HD3 -0.08 0.11 -0.15 -0.04 3.65 3.49 1x63A4 LYS 61 H 0.07 0.42 0.07 -0.55 8.42 8.43 1x63A4 LYS 61 HA 0.05 0.19 0.92 -0.75 4.32 4.72 1x63A4 LYS 61 HB2 0.27 -0.06 0.06 -0.04 1.87 2.10 1x63A4 LYS 61 HB3 0.12 -0.03 0.06 -0.04 1.79 1.90 1x63A4 LYS 61 HG2 0.14 -0.02 -0.05 -0.04 1.46 1.49 1x63A4 LYS 61 HG3 0.04 0.03 -0.02 -0.04 1.46 1.47 1x63A4 LYS 61 HD2 0.02 0.22 -0.93 -0.04 1.69 0.96 1x63A4 LYS 61 HD3 0.11 0.08 -0.24 -0.04 1.68 1.58 1x63A4 LYS 61 HE2 -0.85 -0.04 -0.08 -0.04 2.99 1.99 1x63A4 LYS 61 HE3 -0.55 -0.00 -0.07 -0.04 2.99 2.32 1x63A4 GLY 62 H 0.05 0.23 -0.02 -0.55 8.43 8.14 1x63A4 GLY 62 HA2 0.05 0.05 0.36 -0.51 4.01 3.97 1x63A4 GLY 62 HA3 0.03 0.01 0.49 -0.51 4.01 4.03 1x63A4 GLU 63 H -0.03 0.14 0.39 -0.55 8.60 8.55 1x63A4 GLU 63 HA -0.07 0.22 0.89 -0.75 4.29 4.58 1x63A4 GLU 63 HB2 0.01 0.01 0.00 -0.04 2.09 2.07 1x63A4 GLU 63 HB3 -0.02 -0.02 0.09 -0.04 1.99 2.00 1x63A4 GLU 63 HG2 -0.05 -0.01 -0.14 -0.04 2.34 2.10 1x63A4 GLU 63 HG3 0.03 0.01 0.07 -0.04 2.34 2.41 1x63A4 ASP 64 H -0.11 0.18 0.21 -0.55 8.40 8.13 1x63A4 ASP 64 HA -0.30 0.18 0.64 -0.75 4.63 4.39 1x63A4 ASP 64 HB2 0.10 0.10 0.15 -0.04 2.71 3.01 1x63A4 ASP 64 HB3 -0.20 -0.12 0.07 -0.04 2.70 2.42 1x63A4 PHE 65 H -0.23 0.15 0.11 -0.55 8.34 7.82 1x63A4 PHE 65 HA 0.06 0.12 0.81 -0.75 4.62 4.87 1x63A4 PHE 65 HB2 -0.44 0.06 0.09 -0.04 3.15 2.81 1x63A4 PHE 65 HB3 -0.31 -0.00 -0.13 -0.04 3.06 2.57 1x63A4 PHE 65 HD2 -0.21 -0.05 -0.09 -0.04 7.28 6.88 1x63A4 PHE 65 HE2 -0.13 -0.01 -0.11 -0.04 7.38 7.10 1x63A4 PHE 65 HZ 0.43 0.01 -0.11 -0.04 7.32 7.61 1x63A4 TYR 66 H 0.46 0.62 0.11 -0.55 8.29 8.92 1x63A4 TYR 66 HA 0.09 -0.10 1.00 -0.75 4.56 4.80 1x63A4 TYR 66 HB2 0.25 0.22 0.17 -0.04 3.06 3.65 1x63A4 TYR 66 HB3 0.20 -0.01 -0.01 -0.04 2.98 3.12 1x63A4 TYR 66 HD2 0.10 0.00 -0.06 -0.04 7.15 7.15 1x63A4 TYR 66 HE2 0.03 0.05 -0.04 -0.04 6.85 6.84 1x63A4 CYS 67 H 0.12 -0.02 0.20 -0.55 8.50 8.25 1x63A4 CYS 67 HA 0.24 0.21 0.48 -0.75 4.58 4.76 1x63A4 CYS 67 HB2 0.11 0.11 0.12 -0.04 2.97 3.27 1x63A4 CYS 67 HB3 0.03 0.07 0.11 -0.04 2.97 3.14 1x63A4 VAL 68 H 0.24 0.40 0.10 -0.55 8.24 8.43 1x63A4 VAL 68 HA 0.54 0.12 0.22 -0.75 4.13 4.25 1x63A4 VAL 68 HB 0.16 -0.08 0.15 -0.04 2.12 2.31 1x63A4 VAL 68 HG13 0.17 0.02 -0.13 -0.04 0.97 0.99 1x63A4 VAL 68 HG23 0.20 0.11 -0.05 -0.04 0.95 1.17 1x63A4 THR 69 H 0.13 0.15 -0.07 -0.55 8.28 7.94 1x63A4 THR 69 HA 0.07 0.12 0.31 -0.75 4.39 4.13 1x63A4 THR 69 HB 0.07 -0.14 0.08 -0.04 4.32 4.29 1x63A4 THR 69 HG23 0.04 0.02 -0.13 -0.04 1.22 1.11 1x63A4 CYS 70 H 0.11 0.02 -0.19 -0.55 8.50 7.90 1x63A4 CYS 70 HA 0.09 0.06 0.33 -0.75 4.58 4.31 1x63A4 CYS 70 HB2 0.21 0.00 0.11 -0.04 2.97 3.24 1x63A4 CYS 70 HB3 0.33 0.06 0.01 -0.04 2.97 3.32 1x63A4 HIS 71 H 0.23 0.65 -0.34 -0.55 8.41 8.41 1x63A4 HIS 71 HA 0.18 -0.05 0.48 -0.75 4.63 4.49 1x63A4 HIS 71 HB2 -0.13 -0.04 -0.00 -0.04 3.26 3.05 1x63A4 HIS 71 HB3 -0.32 0.18 0.04 -0.04 3.20 3.05 1x63A4 HIS 71 HD2 -0.87 0.03 -0.23 -0.04 6.97 5.85 1x63A4 HIS 71 HE1 -0.64 0.02 -0.02 -0.04 7.75 7.07 1x63A4 GLU 72 H 0.04 0.65 -0.00 -0.55 8.60 8.74 1x63A4 GLU 72 HA -0.15 -0.07 0.35 -0.75 4.29 3.67 1x63A4 GLU 72 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 1x63A4 GLU 72 HB3 -0.00 0.02 -0.11 -0.04 1.99 1.85 1x63A4 GLU 72 HG2 0.10 0.09 -0.17 -0.04 2.34 2.32 1x63A4 GLU 72 HG3 0.08 -0.13 -0.20 -0.04 2.34 2.04 1x63A4 THR 73 H -0.02 0.47 -0.17 -0.55 8.28 8.02 1x63A4 THR 73 HA -0.05 0.10 0.42 -0.75 4.39 4.10 1x63A4 THR 73 HB -0.01 -0.08 -0.02 -0.04 4.32 4.16 1x63A4 THR 73 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 1x63A4 LYS 74 H -0.07 0.46 -0.07 -0.55 8.42 8.18 1x63A4 LYS 74 HA -0.20 0.00 0.47 -0.75 4.32 3.83 1x63A4 LYS 74 HB2 -0.09 0.03 0.16 -0.04 1.87 1.92 1x63A4 LYS 74 HB3 -0.21 -0.14 0.19 -0.04 1.79 1.59 1x63A4 LYS 74 HG2 -0.81 0.05 -0.14 -0.04 1.46 0.51 1x63A4 LYS 74 HG3 -0.29 -0.03 0.02 -0.04 1.46 1.12 1x63A4 LYS 74 HD2 -0.33 -0.08 -0.05 -0.04 1.69 1.19 1x63A4 LYS 74 HD3 -0.82 -0.01 -0.05 -0.04 1.68 0.76 1x63A4 LYS 74 HE2 -0.55 -0.05 -0.03 -0.04 2.99 2.32 1x63A4 LYS 74 HE3 -0.44 0.03 -0.03 -0.04 2.99 2.51 1x63A4 PHE 75 H -0.15 0.25 0.07 -0.55 8.34 7.96 1x63A4 PHE 75 HA -0.20 0.07 0.67 -0.75 4.62 4.40 1x63A4 PHE 75 HB2 -1.02 0.02 0.22 -0.04 3.15 2.34 1x63A4 PHE 75 HB3 -0.29 -0.05 0.02 -0.04 3.06 2.70 1x63A4 PHE 75 HD2 -0.23 0.02 0.08 -0.04 7.28 7.10 1x63A4 PHE 75 HE2 -0.23 -0.04 -0.03 -0.04 7.38 7.04 1x63A4 PHE 75 HZ -0.22 -0.04 -0.04 -0.04 7.32 6.98 1x63A4 ALA 76 H -0.42 0.21 0.13 -0.55 8.40 7.78 1x63A4 ALA 76 HA -0.08 -0.07 0.34 -0.75 4.34 3.77 1x63A4 ALA 76 HB3 -0.14 -0.00 0.10 -0.04 1.41 1.33 1x63A4 SER 77 H -0.04 -0.04 0.14 -0.55 8.46 7.97 1x63A4 SER 77 HA -0.05 0.14 0.67 -0.75 4.49 4.49 1x63A4 SER 77 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.94 1x63A4 SER 77 HB3 -0.02 0.01 0.06 -0.04 3.93 3.93 1x63A4 GLY 78 H -0.04 0.10 0.17 -0.55 8.43 8.11 1x63A4 GLY 78 HA2 -0.02 0.00 0.24 -0.51 4.01 3.72 1x63A4 GLY 78 HA3 -0.02 -0.03 0.32 -0.51 4.01 3.77 1x63A4 PRO 79 HA 0.00 0.10 0.42 -0.51 4.44 4.45 1x63A4 PRO 79 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 1x63A4 PRO 79 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1x63A4 PRO 79 HG2 0.00 0.00 -0.05 -0.04 2.03 1.95 1x63A4 PRO 79 HG3 0.01 -0.02 0.00 -0.04 2.03 1.98 1x63A4 PRO 79 HD2 -0.01 0.05 0.13 -0.04 3.68 3.81 1x63A4 PRO 79 HD3 -0.00 0.14 0.03 -0.04 3.65 3.77 1x63A4 SER 80 H 0.00 0.21 0.16 -0.55 8.46 8.28 1x63A4 SER 80 HA -0.00 0.15 0.78 -0.75 4.49 4.67 1x63A4 SER 80 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 1x63A4 SER 80 HB3 -0.00 -0.09 -0.05 -0.04 3.93 3.75 1x63A4 SER 81 H 0.00 0.14 0.11 -0.55 8.46 8.17 1x63A4 SER 81 HA 0.00 0.13 0.60 -0.75 4.49 4.47 1x63A4 SER 81 HB2 0.00 0.00 0.14 -0.04 3.95 4.05 1x63A4 SER 81 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 1x63A4 GLY 82 H 0.00 0.09 -0.02 -0.55 8.43 7.95 1x63A4 GLY 82 HA2 0.00 0.06 0.08 -0.51 4.01 3.65 1x63A4 GLY 82 HA3 0.00 0.29 0.71 -0.51 4.01 4.50