============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 -0.748 12.147 -13.583 -99.200 -91.000 TRP 18 1.040 -6.019 5.812 -0.726 -99.200 -91.000 TRP6 18 1.020 -7.616 6.542 0.906 -99.200 -91.000 HIS 24 0.900 5.739 11.218 7.709 -99.200 -91.000 TYR 28 0.840 -1.538 -0.583 2.747 -99.200 -91.000 PHE 35 1.000 -3.968 -6.587 2.684 -99.200 -91.000 TYR 46 0.840 2.289 -10.903 -6.397 -99.200 -91.000 HIS 47 0.900 5.912 -9.533 0.486 -99.200 -91.000 HIS 49 0.900 4.830 -1.134 3.687 -99.200 -91.000 TRP 52 1.040 5.314 11.323 -1.208 -99.200 -91.000 TRP6 52 1.020 4.804 10.258 -3.292 -99.200 -91.000 TYR 55 0.840 10.847 19.434 3.944 -99.200 -91.000 PHE 61 1.000 7.067 -2.320 -3.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p0xA1 GLY 1 HA2 -0.07 -0.06 0.18 -0.51 4.01 3.56 2p0xA1 GLY 1 HA3 -0.10 -0.10 0.21 -0.51 4.01 3.51 2p0xA1 SER 2 H -0.20 0.06 0.09 -0.55 8.46 7.86 2p0xA1 SER 2 HA -0.70 0.02 0.46 -0.75 4.49 3.52 2p0xA1 SER 2 HB2 -0.13 0.11 -0.02 -0.04 3.95 3.87 2p0xA1 SER 2 HB3 -0.18 -0.03 0.09 -0.04 3.93 3.76 2p0xA1 PHE 3 H -0.28 0.03 0.05 -0.55 8.34 7.58 2p0xA1 PHE 3 HA 0.02 0.28 0.82 -0.75 4.62 4.98 2p0xA1 PHE 3 HB2 0.03 -0.21 0.22 -0.04 3.15 3.15 2p0xA1 PHE 3 HB3 0.02 0.05 0.16 -0.04 3.06 3.25 2p0xA1 PHE 3 HD2 0.01 0.00 -0.07 -0.04 7.28 7.18 2p0xA1 PHE 3 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.24 2p0xA1 PHE 3 HZ -0.01 -0.07 0.01 -0.04 7.32 7.21 2p0xA1 ARG 4 H 0.29 0.11 0.16 -0.55 8.46 8.47 2p0xA1 ARG 4 HA 0.09 0.26 0.86 -0.75 4.34 4.80 2p0xA1 ARG 4 HB2 0.12 -0.05 0.09 -0.04 1.90 2.02 2p0xA1 ARG 4 HB3 0.09 0.01 0.10 -0.04 1.80 1.96 2p0xA1 ARG 4 HG2 0.06 0.01 0.04 -0.04 1.67 1.74 2p0xA1 ARG 4 HG3 0.08 0.06 -0.15 -0.04 1.67 1.63 2p0xA1 ARG 4 HD2 0.05 0.02 -0.03 -0.04 3.22 3.22 2p0xA1 ARG 4 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.20 2p0xA1 VAL 5 H 0.20 -0.12 -0.06 -0.55 8.24 7.71 2p0xA1 VAL 5 HA 0.16 0.07 0.34 -0.75 4.13 3.94 2p0xA1 VAL 5 HB 0.15 -0.01 0.05 -0.04 2.12 2.26 2p0xA1 VAL 5 HG13 0.25 -0.02 0.04 -0.04 0.97 1.20 2p0xA1 VAL 5 HG23 0.07 0.01 -0.14 -0.04 0.95 0.85 2p0xA1 LYS 6 H 0.12 0.10 0.03 -0.55 8.42 8.12 2p0xA1 LYS 6 HA 0.06 0.22 0.82 -0.75 4.32 4.67 2p0xA1 LYS 6 HB2 0.07 0.05 -0.12 -0.04 1.87 1.82 2p0xA1 LYS 6 HB3 0.10 -0.07 0.16 -0.04 1.79 1.94 2p0xA1 LYS 6 HG2 0.08 -0.09 -0.02 -0.04 1.46 1.38 2p0xA1 LYS 6 HG3 0.06 0.20 -0.07 -0.04 1.46 1.61 2p0xA1 LYS 6 HD2 0.03 -0.03 0.01 -0.04 1.69 1.67 2p0xA1 LYS 6 HD3 0.04 0.12 0.04 -0.04 1.68 1.83 2p0xA1 LYS 6 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2p0xA1 LYS 6 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.93 2p0xA1 PRO 7 HA 0.09 0.17 0.65 -0.51 4.44 4.84 2p0xA1 PRO 7 HB2 0.04 0.13 0.07 -0.04 2.28 2.47 2p0xA1 PRO 7 HB3 0.05 -0.11 0.07 -0.04 2.02 1.99 2p0xA1 PRO 7 HG2 0.02 0.10 0.03 -0.04 2.03 2.14 2p0xA1 PRO 7 HG3 0.02 -0.01 -0.01 -0.04 2.03 1.99 2p0xA1 PRO 7 HD2 0.04 0.14 0.16 -0.04 3.68 3.97 2p0xA1 PRO 7 HD3 0.04 0.08 -0.11 -0.04 3.65 3.61 2p0xA1 CYS 8 H 0.06 0.34 0.39 -0.55 8.50 8.75 2p0xA1 CYS 8 HA 0.05 0.19 0.48 -0.75 4.58 4.55 2p0xA1 CYS 8 HB2 0.05 -0.09 0.11 -0.04 2.97 3.00 2p0xA1 CYS 8 HB3 0.04 0.21 0.09 -0.04 2.97 3.27 2p0xA1 VAL 9 H -0.00 -0.07 0.32 -0.55 8.24 7.94 2p0xA1 VAL 9 HA -0.00 0.31 0.95 -0.75 4.13 4.63 2p0xA1 VAL 9 HB -0.03 0.05 0.07 -0.04 2.12 2.17 2p0xA1 VAL 9 HG13 0.01 0.07 -0.11 -0.04 0.97 0.90 2p0xA1 VAL 9 HG23 -0.09 -0.03 0.03 -0.04 0.95 0.83 2p0xA1 VAL 10 H -0.04 -0.04 0.25 -0.55 8.24 7.86 2p0xA1 VAL 10 HA -0.05 0.20 0.42 -0.75 4.13 3.95 2p0xA1 VAL 10 HB -0.02 -0.11 0.03 -0.04 2.12 1.97 2p0xA1 VAL 10 HG13 -0.05 0.04 0.07 -0.04 0.97 0.98 2p0xA1 VAL 10 HG23 -0.11 0.01 0.11 -0.04 0.95 0.93 2p0xA1 CYS 11 H -0.01 -0.23 -0.46 -0.55 8.50 7.26 2p0xA1 CYS 11 HA -0.00 0.34 0.86 -0.75 4.58 5.02 2p0xA1 CYS 11 HB2 0.01 -0.12 -0.02 -0.04 2.97 2.80 2p0xA1 CYS 11 HB3 0.00 0.12 0.04 -0.04 2.97 3.09 2p0xA1 LYS 12 H 0.00 -0.22 -0.33 -0.55 8.42 7.31 2p0xA1 LYS 12 HA 0.01 0.29 0.23 -0.75 4.32 4.10 2p0xA1 LYS 12 HB2 0.00 0.11 -0.04 -0.04 1.87 1.89 2p0xA1 LYS 12 HB3 0.00 0.03 0.12 -0.04 1.79 1.90 2p0xA1 LYS 12 HG2 -0.01 0.00 0.07 -0.04 1.46 1.48 2p0xA1 LYS 12 HG3 -0.01 -0.23 -0.77 -0.04 1.46 0.41 2p0xA1 LYS 12 HD2 -0.01 -0.01 -0.16 -0.04 1.69 1.47 2p0xA1 LYS 12 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 2p0xA1 LYS 12 HE2 -0.01 0.11 0.03 -0.04 2.99 3.07 2p0xA1 LYS 12 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2p0xA1 VAL 13 H 0.01 -0.30 -1.63 -0.55 8.24 5.78 2p0xA1 VAL 13 HA 0.01 0.25 0.80 -0.75 4.13 4.44 2p0xA1 VAL 13 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 2p0xA1 VAL 13 HG13 0.00 0.02 -0.06 -0.04 0.97 0.89 2p0xA1 VAL 13 HG23 0.01 -0.03 -0.07 -0.04 0.95 0.82 2p0xA1 ALA 14 H 0.02 0.01 -0.19 -0.55 8.40 7.69 2p0xA1 ALA 14 HA 0.04 0.30 0.76 -0.75 4.34 4.69 2p0xA1 ALA 14 HB3 0.03 -0.04 -0.06 -0.04 1.41 1.29 2p0xA1 PRO 15 HA 0.08 0.12 0.51 -0.51 4.44 4.64 2p0xA1 PRO 15 HB2 0.17 0.14 0.03 -0.04 2.28 2.58 2p0xA1 PRO 15 HB3 0.11 0.09 0.06 -0.04 2.02 2.24 2p0xA1 PRO 15 HG2 0.19 -0.14 0.08 -0.04 2.03 2.11 2p0xA1 PRO 15 HG3 0.16 0.14 0.06 -0.04 2.03 2.34 2p0xA1 PRO 15 HD2 0.08 0.03 0.17 -0.04 3.68 3.92 2p0xA1 PRO 15 HD3 0.08 0.26 0.14 -0.04 3.65 4.09 2p0xA1 ARG 16 H 0.14 0.11 -0.06 -0.55 8.46 8.10 2p0xA1 ARG 16 HA 0.08 -0.24 0.16 -0.75 4.34 3.59 2p0xA1 ARG 16 HB2 0.15 -0.02 -0.42 -0.04 1.90 1.58 2p0xA1 ARG 16 HB3 0.17 0.16 0.08 -0.04 1.80 2.17 2p0xA1 ARG 16 HG2 0.13 -0.22 -0.61 -0.04 1.67 0.93 2p0xA1 ARG 16 HG3 0.10 -0.25 0.03 -0.04 1.67 1.51 2p0xA1 ARG 16 HD2 0.14 -0.03 0.05 -0.04 3.22 3.34 2p0xA1 ARG 16 HD3 0.11 -0.01 0.03 -0.04 3.22 3.32 2p0xA1 ASP 17 H -0.00 -0.12 0.04 -0.55 8.40 7.77 2p0xA1 ASP 17 HA -0.49 0.01 0.40 -0.75 4.63 3.81 2p0xA1 ASP 17 HB2 -0.13 0.15 0.02 -0.04 2.71 2.71 2p0xA1 ASP 17 HB3 -0.20 -0.18 0.19 -0.04 2.70 2.47 2p0xA1 TRP 18 H -1.02 0.13 0.29 -0.55 7.97 6.82 2p0xA1 TRP 18 HA -0.03 0.23 1.06 -0.75 4.62 5.13 2p0xA1 TRP 18 HB2 0.02 0.03 0.06 -0.04 3.23 3.29 2p0xA1 TRP 18 HB3 0.03 0.07 0.07 -0.04 3.23 3.36 2p0xA1 TRP 18 HD1 0.05 0.17 -0.09 -0.04 7.22 7.31 2p0xA1 TRP 18 HE1 0.03 -0.02 -0.03 -0.04 10.20 10.14 2p0xA1 TRP 18 HE3 0.03 0.05 -0.43 -0.04 7.59 7.20 2p0xA1 TRP 18 HZ2 0.02 0.01 0.01 -0.04 7.44 7.43 2p0xA1 TRP 18 HZ3 0.02 -0.01 -0.00 -0.04 7.13 7.11 2p0xA1 TRP 18 HH2 0.02 0.01 0.01 -0.04 7.19 7.19 2p0xA1 ARG 19 H 0.22 0.94 0.49 -0.55 8.46 9.56 2p0xA1 ARG 19 HA 0.33 0.15 0.84 -0.75 4.34 4.90 2p0xA1 ARG 19 HB2 0.20 0.01 -0.20 -0.04 1.90 1.87 2p0xA1 ARG 19 HB3 0.08 -0.01 -0.05 -0.04 1.80 1.78 2p0xA1 ARG 19 HG2 0.10 0.05 -0.05 -0.04 1.67 1.74 2p0xA1 ARG 19 HG3 0.14 -0.21 0.24 -0.04 1.67 1.79 2p0xA1 ARG 19 HD2 0.08 0.01 0.03 -0.04 3.22 3.31 2p0xA1 ARG 19 HD3 0.10 0.03 0.06 -0.04 3.22 3.36 2p0xA1 VAL 20 H 0.15 0.19 0.19 -0.55 8.24 8.21 2p0xA1 VAL 20 HA 0.09 0.13 1.03 -0.75 4.13 4.62 2p0xA1 VAL 20 HB 0.06 -0.03 0.13 -0.04 2.12 2.24 2p0xA1 VAL 20 HG13 0.02 0.06 -0.06 -0.04 0.97 0.95 2p0xA1 VAL 20 HG23 0.10 0.01 -0.11 -0.04 0.95 0.92 2p0xA1 LYS 21 H 0.08 0.92 0.20 -0.55 8.42 9.07 2p0xA1 LYS 21 HA 0.03 0.13 0.95 -0.75 4.32 4.68 2p0xA1 LYS 21 HB2 0.07 -0.02 -0.17 -0.04 1.87 1.71 2p0xA1 LYS 21 HB3 0.12 -0.01 -0.00 -0.04 1.79 1.86 2p0xA1 LYS 21 HG2 0.09 0.01 -0.10 -0.04 1.46 1.43 2p0xA1 LYS 21 HG3 0.03 0.01 -0.11 -0.04 1.46 1.35 2p0xA1 LYS 21 HD2 0.07 -0.02 -0.10 -0.04 1.69 1.60 2p0xA1 LYS 21 HD3 0.06 0.01 -0.07 -0.04 1.68 1.64 2p0xA1 LYS 21 HE2 0.04 0.00 -0.02 -0.04 2.99 2.98 2p0xA1 LYS 21 HE3 0.06 0.03 -0.05 -0.04 2.99 2.98 2p0xA1 ASN 22 H -0.02 0.20 0.03 -0.55 8.53 8.19 2p0xA1 ASN 22 HA -0.08 0.00 0.38 -0.75 4.76 4.31 2p0xA1 ASN 22 HB2 -0.07 -0.02 -0.00 -0.04 2.88 2.75 2p0xA1 ASN 22 HB3 -0.21 0.07 0.14 -0.04 2.79 2.75 2p0xA1 ASN 22 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 2p0xA1 ASN 22 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.68 2p0xA1 ARG 23 H -0.07 0.09 -0.01 -0.55 8.46 7.92 2p0xA1 ARG 23 HA -0.02 -0.01 0.34 -0.75 4.34 3.90 2p0xA1 ARG 23 HB2 -0.34 0.23 0.21 -0.04 1.90 1.96 2p0xA1 ARG 23 HB3 0.02 -0.05 0.16 -0.04 1.80 1.89 2p0xA1 ARG 23 HG2 -0.14 -0.10 -0.60 -0.04 1.67 0.79 2p0xA1 ARG 23 HG3 -0.05 0.02 -0.08 -0.04 1.67 1.53 2p0xA1 ARG 23 HD2 -0.04 -0.07 0.05 -0.04 3.22 3.12 2p0xA1 ARG 23 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 2p0xA1 HIS 24 H -0.17 0.47 -1.24 -0.55 8.41 6.93 2p0xA1 HIS 24 HA 0.09 0.25 1.10 -0.75 4.63 5.32 2p0xA1 HIS 24 HB2 0.05 0.00 0.09 -0.04 3.26 3.36 2p0xA1 HIS 24 HB3 0.07 0.01 0.04 -0.04 3.20 3.28 2p0xA1 HIS 24 HD2 0.03 -0.08 -0.02 -0.04 6.97 6.85 2p0xA1 HIS 24 HE1 0.06 -0.08 0.02 -0.04 7.75 7.70 2p0xA1 LEU 25 H 0.24 0.62 0.41 -0.55 8.37 9.09 2p0xA1 LEU 25 HA 0.10 0.11 1.09 -0.75 4.35 4.89 2p0xA1 LEU 25 HB2 0.15 -0.02 0.17 -0.04 1.64 1.90 2p0xA1 LEU 25 HB3 0.09 0.04 -0.04 -0.04 1.64 1.68 2p0xA1 LEU 25 HG -0.08 0.01 -0.06 -0.04 1.64 1.46 2p0xA1 LEU 25 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 2p0xA1 LEU 25 HD23 0.04 0.05 -0.43 -0.04 0.89 0.50 2p0xA1 ARG 26 H 0.10 0.79 0.46 -0.55 8.46 9.25 2p0xA1 ARG 26 HA 0.01 0.36 1.20 -0.75 4.34 5.15 2p0xA1 ARG 26 HB2 0.02 -0.05 -0.14 -0.04 1.90 1.68 2p0xA1 ARG 26 HB3 -0.07 -0.10 0.02 -0.04 1.80 1.61 2p0xA1 ARG 26 HG2 -0.34 -0.03 -0.19 -0.04 1.67 1.07 2p0xA1 ARG 26 HG3 -0.14 0.13 -0.05 -0.04 1.67 1.57 2p0xA1 ARG 26 HD2 0.04 -0.01 -0.18 -0.04 3.22 3.03 2p0xA1 ARG 26 HD3 0.02 -0.02 -0.16 -0.04 3.22 3.02 2p0xA1 ILE 27 H -0.03 0.77 0.49 -0.55 8.25 8.92 2p0xA1 ILE 27 HA 0.06 0.18 1.15 -0.75 4.18 4.81 2p0xA1 ILE 27 HB 0.14 0.01 0.14 -0.04 1.89 2.14 2p0xA1 ILE 27 HG12 0.22 -0.03 -0.00 -0.04 1.49 1.64 2p0xA1 ILE 27 HG13 0.29 0.20 0.11 -0.04 1.21 1.76 2p0xA1 ILE 27 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.89 2p0xA1 ILE 27 HD13 0.20 -0.02 -0.25 -0.04 0.88 0.76 2p0xA1 TYR 28 H 0.11 0.54 0.23 -0.55 8.29 8.63 2p0xA1 TYR 28 HA -0.00 0.20 1.07 -0.75 4.56 5.07 2p0xA1 TYR 28 HB2 -0.07 0.05 -0.05 -0.04 3.06 2.95 2p0xA1 TYR 28 HB3 -0.11 -0.10 0.12 -0.04 2.98 2.85 2p0xA1 TYR 28 HD2 -0.15 -0.02 -0.26 -0.04 7.15 6.68 2p0xA1 TYR 28 HE2 -0.16 -0.01 -0.20 -0.04 6.85 6.44 2p0xA1 ASN 29 H 0.14 0.38 0.36 -0.55 8.53 8.86 2p0xA1 ASN 29 HA 0.17 0.17 0.64 -0.75 4.76 4.98 2p0xA1 ASN 29 HB2 0.03 -0.05 0.05 -0.04 2.88 2.88 2p0xA1 ASN 29 HB3 0.09 0.10 0.28 -0.04 2.79 3.22 2p0xA1 ASN 29 HD21 0.26 0.43 0.16 -0.04 7.03 7.84 2p0xA1 ASN 29 HD22 0.25 -0.12 0.06 -0.04 7.74 7.89 2p0xA1 MET 30 H 0.13 0.12 -0.06 -0.55 8.47 8.12 2p0xA1 MET 30 HA 0.09 0.07 0.83 -0.75 4.52 4.75 2p0xA1 MET 30 HB2 0.19 0.04 -0.02 -0.04 2.15 2.32 2p0xA1 MET 30 HB3 0.11 -0.14 -0.17 -0.04 2.03 1.79 2p0xA1 MET 30 HG2 0.11 -0.03 -0.10 -0.04 2.63 2.57 2p0xA1 MET 30 HG3 0.10 0.25 -0.20 -0.04 2.56 2.67 2p0xA1 MET 30 HE3 0.27 0.01 -0.13 -0.04 2.10 2.22 2p0xA1 CYS 31 H 0.06 0.10 0.08 -0.55 8.50 8.19 2p0xA1 CYS 31 HA 0.00 -0.21 0.45 -0.75 4.58 4.06 2p0xA1 CYS 31 HB2 0.02 -0.15 0.03 -0.04 2.97 2.82 2p0xA1 CYS 31 HB3 -0.00 0.06 0.16 -0.04 2.97 3.14 2p0xA1 LYS 32 H -0.05 0.15 0.21 -0.55 8.42 8.17 2p0xA1 LYS 32 HA 0.05 0.18 0.42 -0.75 4.32 4.21 2p0xA1 LYS 32 HB2 -0.09 -0.02 0.22 -0.04 1.87 1.93 2p0xA1 LYS 32 HB3 -0.02 0.06 0.01 -0.04 1.79 1.80 2p0xA1 LYS 32 HG2 0.03 0.03 0.09 -0.04 1.46 1.57 2p0xA1 LYS 32 HG3 -0.12 0.03 0.08 -0.04 1.46 1.40 2p0xA1 LYS 32 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.60 2p0xA1 LYS 32 HD3 -0.02 0.04 0.01 -0.04 1.68 1.66 2p0xA1 LYS 32 HE2 -0.14 -0.02 0.05 -0.04 2.99 2.84 2p0xA1 LYS 32 HE3 -0.07 0.04 0.02 -0.04 2.99 2.95 2p0xA1 THR 33 H 0.01 0.04 -0.15 -0.55 8.28 7.62 2p0xA1 THR 33 HA -0.00 0.19 0.44 -0.75 4.39 4.26 2p0xA1 THR 33 HB 0.00 -0.16 0.10 -0.04 4.32 4.22 2p0xA1 THR 33 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.11 2p0xA1 CYS 34 H 0.02 0.04 -0.11 -0.55 8.50 7.91 2p0xA1 CYS 34 HA -0.00 0.12 0.32 -0.75 4.58 4.27 2p0xA1 CYS 34 HB2 0.02 0.07 0.01 -0.04 2.97 3.03 2p0xA1 CYS 34 HB3 0.01 0.05 0.02 -0.04 2.97 3.01 2p0xA1 PHE 35 H 0.13 0.34 -0.78 -0.55 8.34 7.48 2p0xA1 PHE 35 HA -0.03 0.00 0.32 -0.75 4.62 4.15 2p0xA1 PHE 35 HB2 -0.12 0.15 -0.07 -0.04 3.15 3.06 2p0xA1 PHE 35 HB3 -0.11 0.00 0.17 -0.04 3.06 3.08 2p0xA1 PHE 35 HD2 -0.12 -0.01 0.01 -0.04 7.28 7.12 2p0xA1 PHE 35 HE2 -0.13 -0.00 -0.05 -0.04 7.38 7.16 2p0xA1 PHE 35 HZ -0.13 0.01 -0.06 -0.04 7.32 7.10 2p0xA1 ASN 36 H -0.08 0.52 -0.09 -0.55 8.53 8.33 2p0xA1 ASN 36 HA -0.61 0.07 0.45 -0.75 4.76 3.92 2p0xA1 ASN 36 HB2 -0.10 0.11 0.23 -0.04 2.88 3.09 2p0xA1 ASN 36 HB3 -0.15 -0.02 0.05 -0.04 2.79 2.63 2p0xA1 ASN 36 HD21 0.08 0.74 0.38 -0.04 7.03 8.19 2p0xA1 ASN 36 HD22 0.15 -0.14 0.08 -0.04 7.74 7.79 2p0xA1 ASN 37 H -0.09 0.54 -0.17 -0.55 8.53 8.26 2p0xA1 ASN 37 HA -0.07 0.08 0.46 -0.75 4.76 4.47 2p0xA1 ASN 37 HB2 -0.03 0.08 0.05 -0.04 2.88 2.94 2p0xA1 ASN 37 HB3 -0.02 0.03 0.02 -0.04 2.79 2.77 2p0xA1 ASN 37 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 2p0xA1 ASN 37 HD22 -0.01 0.05 0.01 -0.04 7.74 7.75 2p0xA1 SER 38 H -0.07 0.69 -0.29 -0.55 8.46 8.25 2p0xA1 SER 38 HA 0.07 -0.15 0.41 -0.75 4.49 4.07 2p0xA1 SER 38 HB2 0.19 -0.07 0.05 -0.04 3.95 4.09 2p0xA1 SER 38 HB3 0.08 0.12 0.18 -0.04 3.93 4.27 2p0xA1 ILE 39 H -0.20 0.35 -0.65 -0.55 8.25 7.21 2p0xA1 ILE 39 HA -0.11 0.04 0.40 -0.75 4.18 3.76 2p0xA1 ILE 39 HB -0.17 0.13 0.10 -0.04 1.89 1.92 2p0xA1 ILE 39 HG12 -0.50 0.16 0.27 -0.04 1.49 1.38 2p0xA1 ILE 39 HG13 -0.44 -0.09 0.09 -0.04 1.21 0.73 2p0xA1 ILE 39 HG23 -0.12 -0.01 0.05 -0.04 0.93 0.80 2p0xA1 ILE 39 HD13 -0.34 -0.04 -0.05 -0.04 0.88 0.41 2p0xA1 LYS 40 H -0.08 0.17 -0.40 -0.55 8.42 7.56 2p0xA1 LYS 40 HA -0.04 0.08 0.54 -0.75 4.32 4.14 2p0xA1 LYS 40 HB2 -0.05 -0.03 0.28 -0.04 1.87 2.03 2p0xA1 LYS 40 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.80 2p0xA1 LYS 40 HG2 -0.03 0.03 0.04 -0.04 1.46 1.45 2p0xA1 LYS 40 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 2p0xA1 LYS 40 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.59 2p0xA1 LYS 40 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 2p0xA1 LYS 40 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 2p0xA1 LYS 40 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2p0xA1 SER 41 H -0.01 0.62 0.20 -0.55 8.46 8.72 2p0xA1 SER 41 HA 0.02 0.07 0.42 -0.75 4.49 4.26 2p0xA1 SER 41 HB2 0.04 -0.08 0.03 -0.04 3.95 3.90 2p0xA1 SER 41 HB3 0.06 -0.00 -0.04 -0.04 3.93 3.91 2p0xA1 GLY 42 H 0.07 -0.04 0.07 -0.55 8.43 7.99 2p0xA1 GLY 42 HA2 0.19 -0.04 0.41 -0.51 4.01 4.05 2p0xA1 GLY 42 HA3 0.16 -0.04 0.35 -0.51 4.01 3.97 2p0xA1 ASP 43 H -0.02 0.65 -0.12 -0.55 8.40 8.37 2p0xA1 ASP 43 HA -0.05 0.24 0.45 -0.75 4.63 4.51 2p0xA1 ASP 43 HB2 -0.03 0.19 -0.20 -0.04 2.71 2.63 2p0xA1 ASP 43 HB3 -0.04 0.11 -0.01 -0.04 2.70 2.72 2p0xA1 ASP 44 H -0.09 1.56 0.19 -0.55 8.40 9.51 2p0xA1 ASP 44 HA -0.25 0.03 0.49 -0.75 4.63 4.15 2p0xA1 ASP 44 HB2 -0.11 0.03 0.08 -0.04 2.71 2.68 2p0xA1 ASP 44 HB3 -0.19 -0.11 0.20 -0.04 2.70 2.56 2p0xA1 THR 45 H -0.09 0.25 -0.04 -0.55 8.28 7.84 2p0xA1 THR 45 HA 0.05 0.11 0.60 -0.75 4.39 4.39 2p0xA1 THR 45 HB -1.66 -0.02 -0.03 -0.04 4.32 2.57 2p0xA1 THR 45 HG23 -0.36 -0.01 0.14 -0.04 1.22 0.95 2p0xA1 TYR 46 H -0.28 0.21 0.11 -0.55 8.29 7.79 2p0xA1 TYR 46 HA 0.15 0.05 0.28 -0.75 4.56 4.29 2p0xA1 TYR 46 HB2 0.12 0.10 -0.04 -0.04 3.06 3.20 2p0xA1 TYR 46 HB3 0.12 0.01 0.10 -0.04 2.98 3.16 2p0xA1 TYR 46 HD2 0.08 0.03 -0.08 -0.04 7.15 7.15 2p0xA1 TYR 46 HE2 0.05 0.05 -0.06 -0.04 6.85 6.85 2p0xA1 HIS 47 H 0.52 -0.14 -1.55 -0.55 8.41 6.70 2p0xA1 HIS 47 HA 0.06 0.04 0.46 -0.75 4.63 4.44 2p0xA1 HIS 47 HB2 -0.00 0.01 -0.04 -0.04 3.26 3.19 2p0xA1 HIS 47 HB3 0.03 0.08 -0.03 -0.04 3.20 3.23 2p0xA1 HIS 47 HD2 0.00 -0.01 -0.03 -0.04 6.97 6.89 2p0xA1 HIS 47 HE1 -0.02 0.08 -0.08 -0.04 7.75 7.68 2p0xA1 GLY 48 H -0.08 0.25 0.32 -0.55 8.43 8.38 2p0xA1 GLY 48 HA2 -0.35 0.21 0.60 -0.51 4.01 3.97 2p0xA1 GLY 48 HA3 -1.36 -0.02 0.23 -0.51 4.01 2.34 2p0xA1 HIS 49 H 0.17 0.48 0.17 -0.55 8.41 8.69 2p0xA1 HIS 49 HA -0.18 0.15 0.85 -0.75 4.63 4.70 2p0xA1 HIS 49 HB2 -0.28 0.13 0.11 -0.04 3.26 3.18 2p0xA1 HIS 49 HB3 -0.05 -0.06 -0.01 -0.04 3.20 3.03 2p0xA1 HIS 49 HD2 -0.04 -0.01 -0.11 -0.04 6.97 6.76 2p0xA1 HIS 49 HE1 -0.04 0.06 0.09 -0.04 7.75 7.82 2p0xA1 VAL 50 H -0.06 0.51 0.22 -0.55 8.24 8.36 2p0xA1 VAL 50 HA -0.11 0.08 1.03 -0.75 4.13 4.38 2p0xA1 VAL 50 HB 0.08 -0.03 0.02 -0.04 2.12 2.14 2p0xA1 VAL 50 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 2p0xA1 VAL 50 HG23 0.06 0.06 0.01 -0.04 0.95 1.04 2p0xA1 ASP 51 H -0.15 0.37 0.18 -0.55 8.40 8.25 2p0xA1 ASP 51 HA 0.02 0.38 1.18 -0.75 4.63 5.46 2p0xA1 ASP 51 HB2 -0.09 -0.05 0.00 -0.04 2.71 2.53 2p0xA1 ASP 51 HB3 0.01 0.03 -0.06 -0.04 2.70 2.64 2p0xA1 TRP 52 H 0.22 0.85 0.45 -0.55 7.97 8.94 2p0xA1 TRP 52 HA -0.05 0.10 1.12 -0.75 4.62 5.04 2p0xA1 TRP 52 HB2 -0.01 0.05 0.13 -0.04 3.23 3.35 2p0xA1 TRP 52 HB3 -0.01 -0.04 0.08 -0.04 3.23 3.21 2p0xA1 TRP 52 HD1 -0.03 0.25 0.02 -0.04 7.22 7.41 2p0xA1 TRP 52 HE1 -0.03 0.01 -0.11 -0.04 10.20 10.03 2p0xA1 TRP 52 HE3 -0.00 0.01 -0.08 -0.04 7.59 7.47 2p0xA1 TRP 52 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 2p0xA1 TRP 52 HZ3 0.02 -0.01 -0.05 -0.04 7.13 7.04 2p0xA1 TRP 52 HH2 0.00 -0.01 -0.05 -0.04 7.19 7.10 2p0xA1 LEU 53 H 0.12 0.77 0.48 -0.55 8.37 9.19 2p0xA1 LEU 53 HA -0.05 0.23 0.98 -0.75 4.35 4.76 2p0xA1 LEU 53 HB2 -0.07 0.02 0.24 -0.04 1.64 1.80 2p0xA1 LEU 53 HB3 -0.14 -0.02 0.09 -0.04 1.64 1.53 2p0xA1 LEU 53 HG -1.61 0.07 -0.09 -0.04 1.64 -0.03 2p0xA1 LEU 53 HD13 -0.21 0.07 -0.27 -0.04 0.93 0.47 2p0xA1 LEU 53 HD23 -0.25 -0.00 -0.07 -0.04 0.89 0.53 2p0xA1 MET 54 H 0.25 0.22 0.13 -0.55 8.47 8.53 2p0xA1 MET 54 HA 0.09 0.12 0.45 -0.75 4.52 4.42 2p0xA1 MET 54 HB2 0.08 0.01 0.21 -0.04 2.15 2.41 2p0xA1 MET 54 HB3 0.16 0.11 0.20 -0.04 2.03 2.46 2p0xA1 MET 54 HG2 0.28 -0.07 -0.07 -0.04 2.63 2.73 2p0xA1 MET 54 HG3 0.29 0.01 0.10 -0.04 2.56 2.92 2p0xA1 MET 54 HE3 0.14 -0.00 -0.00 -0.04 2.10 2.19 2p0xA1 TYR 55 H 0.19 0.36 -1.27 -0.55 8.29 7.01 2p0xA1 TYR 55 HA 0.05 0.10 0.47 -0.75 4.56 4.42 2p0xA1 TYR 55 HB2 0.03 -0.10 -0.45 -0.04 3.06 2.50 2p0xA1 TYR 55 HB3 0.01 -0.01 -0.13 -0.04 2.98 2.81 2p0xA1 TYR 55 HD2 0.03 -0.00 0.01 -0.04 7.15 7.14 2p0xA1 TYR 55 HE2 0.01 -0.03 0.04 -0.04 6.85 6.83 2p0xA1 THR 56 H 0.13 0.01 0.09 -0.55 8.28 7.96 2p0xA1 THR 56 HA 0.06 0.21 0.85 -0.75 4.39 4.76 2p0xA1 THR 56 HB -0.04 -0.00 -0.06 -0.04 4.32 4.17 2p0xA1 THR 56 HG23 -0.03 0.04 0.13 -0.04 1.22 1.32 2p0xA1 ASP 57 H -0.17 0.19 0.23 -0.55 8.40 8.10 2p0xA1 ASP 57 HA -0.70 0.12 1.12 -0.75 4.63 4.41 2p0xA1 ASP 57 HB2 -0.78 -0.02 0.07 -0.04 2.71 1.95 2p0xA1 ASP 57 HB3 -0.62 0.01 0.02 -0.04 2.70 2.07 2p0xA1 ALA 58 H -0.41 0.66 0.42 -0.55 8.40 8.52 2p0xA1 ALA 58 HA -0.18 0.15 0.89 -0.75 4.34 4.45 2p0xA1 ALA 58 HB3 -0.14 -0.02 -0.04 -0.04 1.41 1.17 2p0xA1 LYS 59 H -0.10 0.24 0.22 -0.55 8.42 8.23 2p0xA1 LYS 59 HA -0.03 0.16 1.04 -0.75 4.32 4.74 2p0xA1 LYS 59 HB2 -0.04 0.00 0.08 -0.04 1.87 1.87 2p0xA1 LYS 59 HB3 0.12 -0.04 -0.03 -0.04 1.79 1.79 2p0xA1 LYS 59 HG2 0.11 0.02 -0.02 -0.04 1.46 1.52 2p0xA1 LYS 59 HG3 -0.10 0.04 -0.34 -0.04 1.46 1.02 2p0xA1 LYS 59 HD2 -0.11 0.03 -0.09 -0.04 1.69 1.49 2p0xA1 LYS 59 HD3 -0.10 -0.01 -0.06 -0.04 1.68 1.47 2p0xA1 LYS 59 HE2 -0.19 0.01 -0.04 -0.04 2.99 2.73 2p0xA1 LYS 59 HE3 -0.22 -0.06 -0.05 -0.04 2.99 2.62 2p0xA1 GLU 60 H -0.02 0.56 0.20 -0.55 8.60 8.79 2p0xA1 GLU 60 HA 0.03 0.16 0.79 -0.75 4.29 4.51 2p0xA1 GLU 60 HB2 -0.05 -0.00 0.11 -0.04 2.09 2.11 2p0xA1 GLU 60 HB3 -0.13 0.04 -0.05 -0.04 1.99 1.81 2p0xA1 GLU 60 HG2 -0.43 -0.11 -0.18 -0.04 2.34 1.57 2p0xA1 GLU 60 HG3 -1.38 0.08 0.12 -0.04 2.34 1.12 2p0xA1 PHE 61 H 0.29 0.15 -0.11 -0.55 8.34 8.12 2p0xA1 PHE 61 HA 0.03 0.12 0.83 -0.75 4.62 4.84 2p0xA1 PHE 61 HB2 -0.03 0.05 0.14 -0.04 3.15 3.27 2p0xA1 PHE 61 HB3 -0.07 -0.04 0.16 -0.04 3.06 3.08 2p0xA1 PHE 61 HD2 -0.03 -0.06 -0.14 -0.04 7.28 7.00 2p0xA1 PHE 61 HE2 0.02 0.03 -0.16 -0.04 7.38 7.23 2p0xA1 PHE 61 HZ 0.05 0.07 -0.17 -0.04 7.32 7.23 2p0xA1 SER 62 H 0.20 0.11 0.08 -0.55 8.46 8.30 2p0xA1 SER 62 HA 0.04 -0.02 0.36 -0.75 4.49 4.12 2p0xA1 SER 62 HB2 0.06 0.00 0.16 -0.04 3.95 4.13 2p0xA1 SER 62 HB3 0.06 0.04 0.12 -0.04 3.93 4.11 2p0xA1 SER 63 H 0.11 0.05 0.28 -0.55 8.46 8.36 2p0xA1 SER 63 HA 0.07 0.24 0.84 -0.75 4.49 4.89 2p0xA1 SER 63 HB2 0.08 -0.04 0.00 -0.04 3.95 3.95 2p0xA1 SER 63 HB3 0.10 0.21 -0.02 -0.04 3.93 4.18 2p0xA1 THR 64 H 0.12 0.17 0.07 -0.55 8.28 8.10 2p0xA1 THR 64 HA 0.06 0.05 0.19 -0.75 4.39 3.93 2p0xA1 THR 64 HB 0.04 0.14 0.06 -0.04 4.32 4.51 2p0xA1 THR 64 HG23 0.03 0.00 0.01 -0.04 1.22 1.22