============================================================================= 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 4.892 -2.956 -20.001 -99.200 -91.000 TRP 18 1.040 -5.862 6.238 -0.353 -99.200 -91.000 TRP6 18 1.020 -6.217 8.467 0.448 -99.200 -91.000 HIS 24 0.900 5.697 10.858 8.366 -99.200 -91.000 TYR 28 0.840 -1.455 -0.669 3.035 -99.200 -91.000 PHE 35 1.000 -4.972 -7.832 2.964 -99.200 -91.000 TYR 46 0.840 0.400 -10.748 0.399 -99.200 -91.000 HIS 47 0.900 2.883 -10.127 3.156 -99.200 -91.000 HIS 49 0.900 4.562 -0.713 4.394 -99.200 -91.000 TRP 52 1.040 5.442 9.474 -1.502 -99.200 -91.000 TRP6 52 1.020 5.596 11.188 -3.171 -99.200 -91.000 TYR 55 0.840 12.001 15.798 1.785 -99.200 -91.000 PHE 61 1.000 7.632 -6.018 -4.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p0xA2 GLY 1 HA2 -0.12 -0.03 0.15 -0.51 4.01 3.50 2p0xA2 GLY 1 HA3 -0.09 -0.04 0.21 -0.51 4.01 3.58 2p0xA2 SER 2 H -0.20 0.28 0.14 -0.55 8.46 8.14 2p0xA2 SER 2 HA -0.49 0.08 0.58 -0.75 4.49 3.90 2p0xA2 SER 2 HB2 -0.10 0.10 0.10 -0.04 3.95 4.01 2p0xA2 SER 2 HB3 -0.13 0.01 0.12 -0.04 3.93 3.89 2p0xA2 PHE 3 H -0.11 0.15 0.14 -0.55 8.34 7.97 2p0xA2 PHE 3 HA 0.00 0.24 0.92 -0.75 4.62 5.02 2p0xA2 PHE 3 HB2 0.00 0.07 0.06 -0.04 3.15 3.24 2p0xA2 PHE 3 HB3 -0.00 -0.20 0.21 -0.04 3.06 3.03 2p0xA2 PHE 3 HD2 0.00 0.03 0.01 -0.04 7.28 7.28 2p0xA2 PHE 3 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 2p0xA2 PHE 3 HZ 0.00 0.00 -0.06 -0.04 7.32 7.23 2p0xA2 ARG 4 H 0.19 0.05 0.19 -0.55 8.46 8.35 2p0xA2 ARG 4 HA 0.06 0.26 0.86 -0.75 4.34 4.77 2p0xA2 ARG 4 HB2 0.06 0.02 -0.04 -0.04 1.90 1.90 2p0xA2 ARG 4 HB3 0.04 -0.01 0.01 -0.04 1.80 1.81 2p0xA2 ARG 4 HG2 0.02 -0.03 0.09 -0.04 1.67 1.70 2p0xA2 ARG 4 HG3 0.03 0.05 0.07 -0.04 1.67 1.77 2p0xA2 ARG 4 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2p0xA2 ARG 4 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2p0xA2 VAL 5 H 0.09 -0.12 0.10 -0.55 8.24 7.76 2p0xA2 VAL 5 HA 0.00 -0.00 0.37 -0.75 4.13 3.75 2p0xA2 VAL 5 HB -0.00 0.14 0.05 -0.04 2.12 2.27 2p0xA2 VAL 5 HG13 -0.06 -0.01 0.10 -0.04 0.97 0.96 2p0xA2 VAL 5 HG23 0.09 -0.02 0.02 -0.04 0.95 1.00 2p0xA2 LYS 6 H 0.00 -0.02 0.32 -0.55 8.42 8.17 2p0xA2 LYS 6 HA 0.01 0.09 0.81 -0.75 4.32 4.48 2p0xA2 LYS 6 HB2 -0.00 0.08 0.21 -0.04 1.87 2.11 2p0xA2 LYS 6 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 2p0xA2 LYS 6 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 2p0xA2 LYS 6 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 2p0xA2 LYS 6 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 2p0xA2 LYS 6 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.54 2p0xA2 LYS 6 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 2p0xA2 LYS 6 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2p0xA2 PRO 7 HA -0.02 0.09 0.53 -0.51 4.44 4.54 2p0xA2 PRO 7 HB2 -0.01 0.15 0.43 -0.04 2.28 2.80 2p0xA2 PRO 7 HB3 -0.03 -0.13 0.17 -0.04 2.02 1.98 2p0xA2 PRO 7 HG2 -0.02 0.09 0.03 -0.04 2.03 2.09 2p0xA2 PRO 7 HG3 -0.03 -0.02 0.06 -0.04 2.03 2.00 2p0xA2 PRO 7 HD2 -0.01 -0.03 0.21 -0.04 3.68 3.81 2p0xA2 PRO 7 HD3 -0.02 0.10 0.25 -0.04 3.65 3.94 2p0xA2 CYS 8 H 0.01 0.71 0.32 -0.55 8.50 8.99 2p0xA2 CYS 8 HA 0.01 0.19 0.44 -0.75 4.58 4.46 2p0xA2 CYS 8 HB2 0.03 -0.14 0.13 -0.04 2.97 2.95 2p0xA2 CYS 8 HB3 0.01 0.17 0.07 -0.04 2.97 3.18 2p0xA2 VAL 9 H -0.01 -0.12 0.32 -0.55 8.24 7.88 2p0xA2 VAL 9 HA -0.02 0.26 0.87 -0.75 4.13 4.49 2p0xA2 VAL 9 HB -0.03 0.01 0.01 -0.04 2.12 2.08 2p0xA2 VAL 9 HG13 -0.03 0.10 -0.03 -0.04 0.97 0.97 2p0xA2 VAL 9 HG23 -0.02 0.02 0.00 -0.04 0.95 0.91 2p0xA2 VAL 10 H -0.01 -0.12 0.26 -0.55 8.24 7.82 2p0xA2 VAL 10 HA -0.02 0.28 0.61 -0.75 4.13 4.24 2p0xA2 VAL 10 HB -0.02 -0.04 0.03 -0.04 2.12 2.04 2p0xA2 VAL 10 HG13 -0.03 0.05 0.05 -0.04 0.97 0.99 2p0xA2 VAL 10 HG23 -0.01 -0.01 0.13 -0.04 0.95 1.01 2p0xA2 CYS 11 H -0.01 -0.23 -0.18 -0.55 8.50 7.52 2p0xA2 CYS 11 HA -0.01 0.36 0.84 -0.75 4.58 5.01 2p0xA2 CYS 11 HB2 0.00 -0.13 0.03 -0.04 2.97 2.82 2p0xA2 CYS 11 HB3 -0.00 0.13 0.08 -0.04 2.97 3.13 2p0xA2 LYS 12 H -0.01 -0.25 -0.25 -0.55 8.42 7.35 2p0xA2 LYS 12 HA -0.02 0.24 0.16 -0.75 4.32 3.96 2p0xA2 LYS 12 HB2 -0.02 0.06 0.03 -0.04 1.87 1.89 2p0xA2 LYS 12 HB3 -0.03 0.06 0.07 -0.04 1.79 1.85 2p0xA2 LYS 12 HG2 -0.02 -0.03 -0.53 -0.04 1.46 0.83 2p0xA2 LYS 12 HG3 -0.02 0.12 -1.02 -0.04 1.46 0.49 2p0xA2 LYS 12 HD2 -0.03 -0.02 -0.12 -0.04 1.69 1.48 2p0xA2 LYS 12 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.54 2p0xA2 LYS 12 HE2 -0.04 0.11 0.06 -0.04 2.99 3.08 2p0xA2 LYS 12 HE3 -0.03 -0.05 -0.14 -0.04 2.99 2.73 2p0xA2 VAL 13 H -0.01 -0.39 -1.62 -0.55 8.24 5.67 2p0xA2 VAL 13 HA -0.01 0.24 0.84 -0.75 4.13 4.45 2p0xA2 VAL 13 HB -0.00 -0.05 0.05 -0.04 2.12 2.08 2p0xA2 VAL 13 HG13 -0.01 0.07 -0.01 -0.04 0.97 0.98 2p0xA2 VAL 13 HG23 -0.00 -0.07 -0.02 -0.04 0.95 0.81 2p0xA2 ALA 14 H 0.00 -0.17 -0.12 -0.55 8.40 7.56 2p0xA2 ALA 14 HA 0.02 0.32 0.86 -0.75 4.34 4.78 2p0xA2 ALA 14 HB3 0.03 -0.05 -0.03 -0.04 1.41 1.33 2p0xA2 PRO 15 HA -0.02 0.17 0.45 -0.51 4.44 4.53 2p0xA2 PRO 15 HB2 -0.07 0.12 0.08 -0.04 2.28 2.37 2p0xA2 PRO 15 HB3 -0.06 0.11 0.08 -0.04 2.02 2.10 2p0xA2 PRO 15 HG2 0.08 -0.15 0.07 -0.04 2.03 2.00 2p0xA2 PRO 15 HG3 0.01 0.14 0.07 -0.04 2.03 2.21 2p0xA2 PRO 15 HD2 0.06 0.00 0.16 -0.04 3.68 3.86 2p0xA2 PRO 15 HD3 0.02 0.26 0.17 -0.04 3.65 4.06 2p0xA2 ARG 16 H 0.08 0.14 -0.07 -0.55 8.46 8.06 2p0xA2 ARG 16 HA 0.10 -0.19 0.17 -0.75 4.34 3.66 2p0xA2 ARG 16 HB2 0.10 0.20 -0.00 -0.04 1.90 2.15 2p0xA2 ARG 16 HB3 0.05 0.10 0.16 -0.04 1.80 2.07 2p0xA2 ARG 16 HG2 -0.02 0.14 -0.55 -0.04 1.67 1.20 2p0xA2 ARG 16 HG3 -0.04 -0.16 -0.33 -0.04 1.67 1.10 2p0xA2 ARG 16 HD2 -0.11 -0.03 -0.11 -0.04 3.22 2.93 2p0xA2 ARG 16 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 2p0xA2 ASP 17 H 0.17 -0.08 -0.07 -0.55 8.40 7.88 2p0xA2 ASP 17 HA 0.29 -0.02 0.42 -0.75 4.63 4.57 2p0xA2 ASP 17 HB2 0.16 0.24 0.14 -0.04 2.71 3.21 2p0xA2 ASP 17 HB3 0.20 0.12 -0.03 -0.04 2.70 2.95 2p0xA2 TRP 18 H 0.16 0.11 0.30 -0.55 7.97 8.00 2p0xA2 TRP 18 HA 0.00 0.25 1.09 -0.75 4.62 5.21 2p0xA2 TRP 18 HB2 -0.04 0.03 0.08 -0.04 3.23 3.26 2p0xA2 TRP 18 HB3 -0.02 0.10 0.02 -0.04 3.23 3.28 2p0xA2 TRP 18 HD1 0.02 -0.11 0.02 -0.04 7.22 7.11 2p0xA2 TRP 18 HE1 -0.00 -0.04 0.01 -0.04 10.20 10.12 2p0xA2 TRP 18 HE3 -0.03 0.05 -0.17 -0.04 7.59 7.40 2p0xA2 TRP 18 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 2p0xA2 TRP 18 HZ3 -0.02 0.01 -0.08 -0.04 7.13 6.99 2p0xA2 TRP 18 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.11 2p0xA2 ARG 19 H 0.11 1.10 0.50 -0.55 8.46 9.62 2p0xA2 ARG 19 HA -0.28 0.13 0.86 -0.75 4.34 4.29 2p0xA2 ARG 19 HB2 0.01 -0.01 -0.17 -0.04 1.90 1.70 2p0xA2 ARG 19 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 2p0xA2 ARG 19 HG2 -0.03 0.07 -0.04 -0.04 1.67 1.62 2p0xA2 ARG 19 HG3 -0.11 -0.18 0.24 -0.04 1.67 1.58 2p0xA2 ARG 19 HD2 -0.04 0.01 0.03 -0.04 3.22 3.18 2p0xA2 ARG 19 HD3 -0.09 0.00 0.06 -0.04 3.22 3.15 2p0xA2 VAL 20 H -0.10 0.18 0.21 -0.55 8.24 7.97 2p0xA2 VAL 20 HA 0.07 0.15 1.08 -0.75 4.13 4.67 2p0xA2 VAL 20 HB 0.06 0.01 0.02 -0.04 2.12 2.17 2p0xA2 VAL 20 HG13 -0.08 -0.01 0.12 -0.04 0.97 0.96 2p0xA2 VAL 20 HG23 0.02 0.02 -0.14 -0.04 0.95 0.80 2p0xA2 LYS 21 H 0.04 0.75 0.31 -0.55 8.42 8.97 2p0xA2 LYS 21 HA -0.02 0.10 0.88 -0.75 4.32 4.53 2p0xA2 LYS 21 HB2 0.02 -0.01 -0.25 -0.04 1.87 1.59 2p0xA2 LYS 21 HB3 0.04 -0.02 -0.02 -0.04 1.79 1.75 2p0xA2 LYS 21 HG2 0.02 -0.03 -0.09 -0.04 1.46 1.32 2p0xA2 LYS 21 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.36 2p0xA2 LYS 21 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2p0xA2 LYS 21 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.70 2p0xA2 LYS 21 HE2 0.03 -0.02 -0.10 -0.04 2.99 2.86 2p0xA2 LYS 21 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.91 2p0xA2 ASN 22 H -0.06 0.15 0.11 -0.55 8.53 8.19 2p0xA2 ASN 22 HA -0.08 0.06 0.36 -0.75 4.76 4.35 2p0xA2 ASN 22 HB2 -0.20 0.05 0.18 -0.04 2.88 2.87 2p0xA2 ASN 22 HB3 -0.12 0.04 0.06 -0.04 2.79 2.74 2p0xA2 ASN 22 HD21 -0.10 -0.08 -0.44 -0.04 7.03 6.36 2p0xA2 ASN 22 HD22 -0.13 0.05 -0.21 -0.04 7.74 7.42 2p0xA2 ARG 23 H -0.53 0.07 0.25 -0.55 8.46 7.70 2p0xA2 ARG 23 HA -0.01 0.19 0.83 -0.75 4.34 4.60 2p0xA2 ARG 23 HB2 0.14 -0.01 0.07 -0.04 1.90 2.07 2p0xA2 ARG 23 HB3 0.08 0.02 0.16 -0.04 1.80 2.02 2p0xA2 ARG 23 HG2 -0.07 -0.06 -0.19 -0.04 1.67 1.32 2p0xA2 ARG 23 HG3 -0.07 -0.01 0.05 -0.04 1.67 1.60 2p0xA2 ARG 23 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 2p0xA2 ARG 23 HD3 0.06 0.01 0.01 -0.04 3.22 3.26 2p0xA2 HIS 24 H -0.29 0.76 0.18 -0.55 8.41 8.52 2p0xA2 HIS 24 HA 0.12 0.23 1.17 -0.75 4.63 5.39 2p0xA2 HIS 24 HB2 0.08 -0.06 -0.05 -0.04 3.26 3.20 2p0xA2 HIS 24 HB3 0.11 0.12 0.11 -0.04 3.20 3.50 2p0xA2 HIS 24 HD2 0.05 0.00 -0.08 -0.04 6.97 6.90 2p0xA2 HIS 24 HE1 0.05 0.04 -0.07 -0.04 7.75 7.73 2p0xA2 LEU 25 H 0.26 0.29 0.39 -0.55 8.37 8.76 2p0xA2 LEU 25 HA 0.14 0.14 1.08 -0.75 4.35 4.97 2p0xA2 LEU 25 HB2 0.13 -0.07 0.19 -0.04 1.64 1.85 2p0xA2 LEU 25 HB3 0.09 0.05 -0.01 -0.04 1.64 1.73 2p0xA2 LEU 25 HG 0.08 0.00 -0.03 -0.04 1.64 1.65 2p0xA2 LEU 25 HD13 0.28 0.03 0.00 -0.04 0.93 1.20 2p0xA2 LEU 25 HD23 0.14 0.01 -0.29 -0.04 0.89 0.70 2p0xA2 ARG 26 H 0.10 0.90 0.41 -0.55 8.46 9.33 2p0xA2 ARG 26 HA 0.06 0.29 1.18 -0.75 4.34 5.11 2p0xA2 ARG 26 HB2 0.03 -0.04 -0.10 -0.04 1.90 1.75 2p0xA2 ARG 26 HB3 -0.06 -0.10 0.10 -0.04 1.80 1.70 2p0xA2 ARG 26 HG2 -0.48 -0.04 -0.23 -0.04 1.67 0.88 2p0xA2 ARG 26 HG3 -0.02 0.13 -0.04 -0.04 1.67 1.70 2p0xA2 ARG 26 HD2 0.02 -0.01 -0.12 -0.04 3.22 3.06 2p0xA2 ARG 26 HD3 -0.08 -0.04 -0.11 -0.04 3.22 2.95 2p0xA2 ILE 27 H 0.00 1.05 0.47 -0.55 8.25 9.22 2p0xA2 ILE 27 HA 0.07 0.18 1.11 -0.75 4.18 4.79 2p0xA2 ILE 27 HB -0.00 -0.01 0.08 -0.04 1.89 1.92 2p0xA2 ILE 27 HG12 0.03 0.13 0.03 -0.04 1.49 1.64 2p0xA2 ILE 27 HG13 0.04 -0.08 -0.14 -0.04 1.21 0.99 2p0xA2 ILE 27 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 2p0xA2 ILE 27 HD13 -0.23 -0.01 -0.07 -0.04 0.88 0.53 2p0xA2 TYR 28 H 0.17 0.58 0.25 -0.55 8.29 8.74 2p0xA2 TYR 28 HA 0.14 0.16 1.09 -0.75 4.56 5.20 2p0xA2 TYR 28 HB2 0.08 0.11 0.10 -0.04 3.06 3.30 2p0xA2 TYR 28 HB3 0.07 -0.10 0.17 -0.04 2.98 3.07 2p0xA2 TYR 28 HD2 0.07 0.02 -0.19 -0.04 7.15 7.00 2p0xA2 TYR 28 HE2 -0.09 -0.02 -0.16 -0.04 6.85 6.54 2p0xA2 ASN 29 H 0.28 0.51 0.36 -0.55 8.53 9.14 2p0xA2 ASN 29 HA 0.05 0.12 0.47 -0.75 4.76 4.64 2p0xA2 ASN 29 HB2 0.04 0.01 0.04 -0.04 2.88 2.93 2p0xA2 ASN 29 HB3 0.10 0.02 0.11 -0.04 2.79 2.98 2p0xA2 ASN 29 HD21 -0.15 0.21 -0.00 -0.04 7.03 7.05 2p0xA2 ASN 29 HD22 -0.34 -0.05 -0.01 -0.04 7.74 7.31 2p0xA2 MET 30 H 0.18 0.15 -0.22 -0.55 8.47 8.04 2p0xA2 MET 30 HA 0.06 0.08 0.62 -0.75 4.52 4.53 2p0xA2 MET 30 HB2 0.09 0.06 -0.18 -0.04 2.15 2.09 2p0xA2 MET 30 HB3 0.05 -0.19 0.08 -0.04 2.03 1.93 2p0xA2 MET 30 HG2 0.04 0.31 -0.45 -0.04 2.63 2.48 2p0xA2 MET 30 HG3 0.11 -0.07 -0.52 -0.04 2.56 2.05 2p0xA2 MET 30 HE3 0.18 0.01 -0.17 -0.04 2.10 2.08 2p0xA2 CYS 31 H 0.06 0.06 0.11 -0.55 8.50 8.18 2p0xA2 CYS 31 HA 0.10 -0.14 0.52 -0.75 4.58 4.32 2p0xA2 CYS 31 HB2 0.05 -0.15 0.06 -0.04 2.97 2.89 2p0xA2 CYS 31 HB3 0.07 0.08 0.18 -0.04 2.97 3.26 2p0xA2 LYS 32 H 0.06 0.16 0.20 -0.55 8.42 8.29 2p0xA2 LYS 32 HA 0.11 0.19 0.44 -0.75 4.32 4.30 2p0xA2 LYS 32 HB2 0.04 -0.03 0.20 -0.04 1.87 2.04 2p0xA2 LYS 32 HB3 0.06 0.06 -0.01 -0.04 1.79 1.86 2p0xA2 LYS 32 HG2 0.10 0.04 0.07 -0.04 1.46 1.63 2p0xA2 LYS 32 HG3 -0.06 0.02 0.06 -0.04 1.46 1.45 2p0xA2 LYS 32 HD2 -0.03 0.06 0.03 -0.04 1.69 1.70 2p0xA2 LYS 32 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.66 2p0xA2 LYS 32 HE2 0.01 -0.02 0.02 -0.04 2.99 2.97 2p0xA2 LYS 32 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.97 2p0xA2 THR 33 H 0.05 0.02 -0.15 -0.55 8.28 7.64 2p0xA2 THR 33 HA -0.01 0.20 0.46 -0.75 4.39 4.28 2p0xA2 THR 33 HB 0.01 -0.16 0.13 -0.04 4.32 4.26 2p0xA2 THR 33 HG23 -0.03 0.05 -0.12 -0.04 1.22 1.07 2p0xA2 CYS 34 H 0.01 0.06 -0.07 -0.55 8.50 7.95 2p0xA2 CYS 34 HA -0.06 0.10 0.28 -0.75 4.58 4.15 2p0xA2 CYS 34 HB2 -0.01 0.12 -0.04 -0.04 2.97 3.00 2p0xA2 CYS 34 HB3 -0.01 0.01 0.06 -0.04 2.97 2.99 2p0xA2 PHE 35 H 0.11 0.12 -1.12 -0.55 8.34 6.89 2p0xA2 PHE 35 HA -0.15 0.02 0.31 -0.75 4.62 4.05 2p0xA2 PHE 35 HB2 -0.08 0.02 -0.01 -0.04 3.15 3.03 2p0xA2 PHE 35 HB3 -0.08 0.09 0.11 -0.04 3.06 3.14 2p0xA2 PHE 35 HD2 -0.04 0.02 0.03 -0.04 7.28 7.24 2p0xA2 PHE 35 HE2 0.05 -0.00 -0.04 -0.04 7.38 7.35 2p0xA2 PHE 35 HZ 0.02 0.02 -0.04 -0.04 7.32 7.27 2p0xA2 ASN 36 H -0.27 0.52 0.02 -0.55 8.53 8.25 2p0xA2 ASN 36 HA -0.91 0.07 0.47 -0.75 4.76 3.63 2p0xA2 ASN 36 HB2 -0.21 0.08 0.24 -0.04 2.88 2.95 2p0xA2 ASN 36 HB3 -0.25 -0.02 0.04 -0.04 2.79 2.52 2p0xA2 ASN 36 HD21 -0.07 -0.01 0.03 -0.04 7.03 6.94 2p0xA2 ASN 36 HD22 -0.16 -0.00 0.04 -0.04 7.74 7.57 2p0xA2 ASN 37 H -0.21 0.47 -0.17 -0.55 8.53 8.08 2p0xA2 ASN 37 HA -0.16 0.09 0.44 -0.75 4.76 4.39 2p0xA2 ASN 37 HB2 -0.10 -0.04 -0.02 -0.04 2.88 2.67 2p0xA2 ASN 37 HB3 -0.11 0.03 -0.03 -0.04 2.79 2.64 2p0xA2 ASN 37 HD21 -0.07 -0.01 0.00 -0.04 7.03 6.92 2p0xA2 ASN 37 HD22 -0.05 0.05 0.02 -0.04 7.74 7.71 2p0xA2 SER 38 H -0.31 0.54 -0.41 -0.55 8.46 7.73 2p0xA2 SER 38 HA -0.27 -0.10 0.44 -0.75 4.49 3.80 2p0xA2 SER 38 HB2 -0.65 -0.10 0.04 -0.04 3.95 3.20 2p0xA2 SER 38 HB3 -0.32 0.16 0.12 -0.04 3.93 3.85 2p0xA2 ILE 39 H -0.47 0.36 -0.56 -0.55 8.25 7.03 2p0xA2 ILE 39 HA -0.19 0.06 0.37 -0.75 4.18 3.67 2p0xA2 ILE 39 HB -0.22 0.14 0.10 -0.04 1.89 1.88 2p0xA2 ILE 39 HG12 -0.27 -0.07 0.04 -0.04 1.49 1.15 2p0xA2 ILE 39 HG13 -0.62 0.15 0.29 -0.04 1.21 0.99 2p0xA2 ILE 39 HG23 -0.03 -0.01 0.08 -0.04 0.93 0.93 2p0xA2 ILE 39 HD13 -0.38 -0.04 0.04 -0.04 0.88 0.46 2p0xA2 LYS 40 H -0.19 0.18 -0.56 -0.55 8.42 7.29 2p0xA2 LYS 40 HA -0.06 0.10 0.54 -0.75 4.32 4.15 2p0xA2 LYS 40 HB2 -0.11 0.01 0.23 -0.04 1.87 1.96 2p0xA2 LYS 40 HB3 -0.07 -0.02 0.10 -0.04 1.79 1.76 2p0xA2 LYS 40 HG2 -0.07 -0.00 0.00 -0.04 1.46 1.35 2p0xA2 LYS 40 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.34 2p0xA2 LYS 40 HD2 -0.04 0.02 -0.07 -0.04 1.69 1.56 2p0xA2 LYS 40 HD3 -0.03 0.03 0.03 -0.04 1.68 1.67 2p0xA2 LYS 40 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2p0xA2 LYS 40 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.89 2p0xA2 SER 41 H -0.10 0.47 0.16 -0.55 8.46 8.45 2p0xA2 SER 41 HA -0.02 0.09 0.44 -0.75 4.49 4.24 2p0xA2 SER 41 HB2 -0.06 -0.07 0.10 -0.04 3.95 3.87 2p0xA2 SER 41 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.86 2p0xA2 GLY 42 H -0.13 -0.06 0.08 -0.55 8.43 7.78 2p0xA2 GLY 42 HA2 0.11 0.03 0.36 -0.51 4.01 4.00 2p0xA2 GLY 42 HA3 -0.01 -0.13 0.26 -0.51 4.01 3.62 2p0xA2 ASP 43 H -0.06 0.53 -0.25 -0.55 8.40 8.08 2p0xA2 ASP 43 HA 0.09 0.28 0.43 -0.75 4.63 4.66 2p0xA2 ASP 43 HB2 0.05 0.18 -0.17 -0.04 2.71 2.72 2p0xA2 ASP 43 HB3 0.10 0.09 -0.10 -0.04 2.70 2.75 2p0xA2 ASP 44 H 0.22 1.13 0.47 -0.55 8.40 9.67 2p0xA2 ASP 44 HA 0.31 -0.03 0.45 -0.75 4.63 4.61 2p0xA2 ASP 44 HB2 0.12 -0.06 0.17 -0.04 2.71 2.90 2p0xA2 ASP 44 HB3 0.16 0.11 -0.17 -0.04 2.70 2.75 2p0xA2 THR 45 H 0.26 0.05 -0.08 -0.55 8.28 7.96 2p0xA2 THR 45 HA 0.09 0.09 0.45 -0.75 4.39 4.27 2p0xA2 THR 45 HB 0.15 -0.00 0.19 -0.04 4.32 4.61 2p0xA2 THR 45 HG23 0.08 -0.00 0.13 -0.04 1.22 1.38 2p0xA2 TYR 46 H -0.55 -0.12 0.12 -0.55 8.29 7.19 2p0xA2 TYR 46 HA 0.15 0.25 0.81 -0.75 4.56 5.01 2p0xA2 TYR 46 HB2 -0.00 -0.02 -0.03 -0.04 3.06 2.97 2p0xA2 TYR 46 HB3 -0.00 0.05 -0.11 -0.04 2.98 2.88 2p0xA2 TYR 46 HD2 -0.06 -0.06 -0.29 -0.04 7.15 6.70 2p0xA2 TYR 46 HE2 0.02 0.11 -0.51 -0.04 6.85 6.43 2p0xA2 HIS 47 H -1.20 -0.21 0.10 -0.55 8.41 6.55 2p0xA2 HIS 47 HA 0.02 -0.05 0.36 -0.75 4.63 4.22 2p0xA2 HIS 47 HB2 -0.08 0.06 0.04 -0.04 3.26 3.24 2p0xA2 HIS 47 HB3 -0.01 0.02 0.03 -0.04 3.20 3.19 2p0xA2 HIS 47 HD2 -0.04 0.01 0.00 -0.04 6.97 6.90 2p0xA2 HIS 47 HE1 -0.15 0.15 0.01 -0.04 7.75 7.71 2p0xA2 GLY 48 H 0.32 0.01 0.16 -0.55 8.43 8.38 2p0xA2 GLY 48 HA2 0.26 0.33 0.63 -0.51 4.01 4.73 2p0xA2 GLY 48 HA3 0.33 0.07 0.57 -0.51 4.01 4.47 2p0xA2 HIS 49 H -0.06 0.46 0.28 -0.55 8.41 8.54 2p0xA2 HIS 49 HA 0.06 0.08 0.98 -0.75 4.63 4.99 2p0xA2 HIS 49 HB2 -0.30 0.25 0.11 -0.04 3.26 3.29 2p0xA2 HIS 49 HB3 0.06 -0.10 -0.05 -0.04 3.20 3.07 2p0xA2 HIS 49 HD2 -0.03 0.02 -0.23 -0.04 6.97 6.68 2p0xA2 HIS 49 HE1 0.06 0.01 -0.02 -0.04 7.75 7.75 2p0xA2 VAL 50 H 0.04 0.64 0.21 -0.55 8.24 8.58 2p0xA2 VAL 50 HA 0.01 0.09 0.92 -0.75 4.13 4.39 2p0xA2 VAL 50 HB 0.07 -0.01 0.02 -0.04 2.12 2.16 2p0xA2 VAL 50 HG13 0.26 -0.01 -0.13 -0.04 0.97 1.05 2p0xA2 VAL 50 HG23 0.09 0.03 0.04 -0.04 0.95 1.07 2p0xA2 ASP 51 H 0.11 0.34 0.17 -0.55 8.40 8.47 2p0xA2 ASP 51 HA 0.20 0.48 1.15 -0.75 4.63 5.71 2p0xA2 ASP 51 HB2 0.06 -0.07 -0.01 -0.04 2.71 2.65 2p0xA2 ASP 51 HB3 0.14 0.03 -0.01 -0.04 2.70 2.81 2p0xA2 TRP 52 H 0.34 0.43 0.40 -0.55 7.97 8.60 2p0xA2 TRP 52 HA -0.05 0.26 1.20 -0.75 4.62 5.28 2p0xA2 TRP 52 HB2 0.02 -0.03 0.20 -0.04 3.23 3.38 2p0xA2 TRP 52 HB3 0.00 -0.03 0.01 -0.04 3.23 3.16 2p0xA2 TRP 52 HD1 -0.02 -0.12 -0.58 -0.04 7.22 6.45 2p0xA2 TRP 52 HE1 -0.04 0.04 -0.07 -0.04 10.20 10.10 2p0xA2 TRP 52 HE3 -0.02 -0.05 -0.16 -0.04 7.59 7.32 2p0xA2 TRP 52 HZ2 -0.04 0.02 -0.06 -0.04 7.44 7.32 2p0xA2 TRP 52 HZ3 -0.03 0.02 -0.11 -0.04 7.13 6.97 2p0xA2 TRP 52 HH2 -0.04 0.02 -0.06 -0.04 7.19 7.07 2p0xA2 LEU 53 H -0.11 1.05 0.34 -0.55 8.37 9.10 2p0xA2 LEU 53 HA 0.08 0.25 0.96 -0.75 4.35 4.88 2p0xA2 LEU 53 HB2 -0.06 -0.06 0.22 -0.04 1.64 1.70 2p0xA2 LEU 53 HB3 0.06 0.05 0.14 -0.04 1.64 1.86 2p0xA2 LEU 53 HG -0.19 0.01 -0.07 -0.04 1.64 1.36 2p0xA2 LEU 53 HD13 -1.00 0.02 -0.07 -0.04 0.93 -0.16 2p0xA2 LEU 53 HD23 -0.18 0.07 -0.50 -0.04 0.89 0.23 2p0xA2 MET 54 H 0.25 0.33 0.01 -0.55 8.47 8.52 2p0xA2 MET 54 HA 0.21 0.02 0.30 -0.75 4.52 4.29 2p0xA2 MET 54 HB2 0.14 -0.01 0.20 -0.04 2.15 2.43 2p0xA2 MET 54 HB3 0.18 0.15 0.11 -0.04 2.03 2.44 2p0xA2 MET 54 HG2 0.20 0.21 -0.33 -0.04 2.63 2.66 2p0xA2 MET 54 HG3 0.12 -0.02 0.09 -0.04 2.56 2.71 2p0xA2 MET 54 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.04 2p0xA2 TYR 55 H 0.12 -0.19 -1.11 -0.55 8.29 6.56 2p0xA2 TYR 55 HA 0.03 0.01 0.36 -0.75 4.56 4.20 2p0xA2 TYR 55 HB2 -0.00 -0.04 0.24 -0.04 3.06 3.22 2p0xA2 TYR 55 HB3 0.01 0.12 -0.39 -0.04 2.98 2.68 2p0xA2 TYR 55 HD2 -0.04 0.12 0.04 -0.04 7.15 7.22 2p0xA2 TYR 55 HE2 -0.07 -0.03 -0.02 -0.04 6.85 6.70 2p0xA2 THR 56 H -0.30 0.34 0.20 -0.55 8.28 7.97 2p0xA2 THR 56 HA -0.96 0.24 0.96 -0.75 4.39 3.88 2p0xA2 THR 56 HB -0.42 -0.01 0.14 -0.04 4.32 3.99 2p0xA2 THR 56 HG23 -0.35 -0.04 -0.09 -0.04 1.22 0.70 2p0xA2 ASP 57 H -0.70 0.22 0.22 -0.55 8.40 7.58 2p0xA2 ASP 57 HA -1.29 0.13 1.08 -0.75 4.63 3.80 2p0xA2 ASP 57 HB2 -0.64 0.06 0.02 -0.04 2.71 2.11 2p0xA2 ASP 57 HB3 -2.10 0.00 -0.03 -0.04 2.70 0.53 2p0xA2 ALA 58 H -0.14 0.59 0.40 -0.55 8.40 8.70 2p0xA2 ALA 58 HA -0.11 0.16 0.99 -0.75 4.34 4.63 2p0xA2 ALA 58 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 2p0xA2 LYS 59 H -0.04 0.24 0.21 -0.55 8.42 8.27 2p0xA2 LYS 59 HA 0.01 0.14 0.88 -0.75 4.32 4.59 2p0xA2 LYS 59 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 2p0xA2 LYS 59 HB3 0.05 -0.05 -0.05 -0.04 1.79 1.70 2p0xA2 LYS 59 HG2 0.07 0.02 -0.01 -0.04 1.46 1.49 2p0xA2 LYS 59 HG3 0.05 0.08 -0.45 -0.04 1.46 1.11 2p0xA2 LYS 59 HD2 0.02 -0.00 -0.12 -0.04 1.69 1.55 2p0xA2 LYS 59 HD3 0.05 -0.03 -0.06 -0.04 1.68 1.60 2p0xA2 LYS 59 HE2 0.07 0.03 -0.06 -0.04 2.99 2.99 2p0xA2 LYS 59 HE3 0.10 0.01 -0.08 -0.04 2.99 2.98 2p0xA2 GLU 60 H -0.05 0.31 0.02 -0.55 8.60 8.33 2p0xA2 GLU 60 HA -0.03 0.14 0.80 -0.75 4.29 4.45 2p0xA2 GLU 60 HB2 -0.15 0.00 -0.07 -0.04 2.09 1.83 2p0xA2 GLU 60 HB3 -0.52 0.16 0.20 -0.04 1.99 1.80 2p0xA2 GLU 60 HG2 -0.03 0.11 -0.14 -0.04 2.34 2.25 2p0xA2 GLU 60 HG3 -0.04 -0.03 -0.01 -0.04 2.34 2.22 2p0xA2 PHE 61 H 0.11 0.04 -0.01 -0.55 8.34 7.93 2p0xA2 PHE 61 HA 0.03 0.25 1.06 -0.75 4.62 5.21 2p0xA2 PHE 61 HB2 0.03 0.00 -0.04 -0.04 3.15 3.10 2p0xA2 PHE 61 HB3 0.02 -0.10 0.10 -0.04 3.06 3.03 2p0xA2 PHE 61 HD2 0.05 0.09 0.01 -0.04 7.28 7.38 2p0xA2 PHE 61 HE2 0.05 0.00 -0.12 -0.04 7.38 7.27 2p0xA2 PHE 61 HZ 0.05 0.02 -0.06 -0.04 7.32 7.29 2p0xA2 SER 62 H -0.09 -0.05 0.11 -0.55 8.46 7.88 2p0xA2 SER 62 HA -0.64 0.16 0.47 -0.75 4.49 3.72 2p0xA2 SER 62 HB2 -0.12 -0.02 0.13 -0.04 3.95 3.90 2p0xA2 SER 62 HB3 -0.16 -0.11 0.18 -0.04 3.93 3.80 2p0xA2 SER 63 H -0.15 0.07 0.11 -0.55 8.46 7.95 2p0xA2 SER 63 HA -0.07 0.24 0.51 -0.75 4.49 4.41 2p0xA2 SER 63 HB2 -0.05 -0.16 0.14 -0.04 3.95 3.85 2p0xA2 SER 63 HB3 -0.07 0.14 0.09 -0.04 3.93 4.04 2p0xA2 THR 64 H -0.04 0.25 0.04 -0.55 8.28 7.99 2p0xA2 THR 64 HA -0.03 0.20 0.37 -0.75 4.39 4.17 2p0xA2 THR 64 HB -0.02 0.02 0.05 -0.04 4.32 4.33 2p0xA2 THR 64 HG23 -0.02 -0.00 0.05 -0.04 1.22 1.21