============================================================================= 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. TRP 27 1.040 -0.196 5.221 -1.860 -99.200 -91.000 TRP6 27 1.020 -2.206 5.113 -3.150 -99.200 -91.000 HIS 28 0.900 -4.221 9.273 5.058 -99.200 -91.000 HIS 31 0.900 -7.247 5.749 4.341 -99.200 -91.000 PHE 32 1.000 0.734 0.752 -0.192 -99.200 -91.000 PHE 41 1.000 0.047 -4.140 2.699 -99.200 -91.000 HIS 44 0.900 0.354 -5.784 9.433 -99.200 -91.000 HIS 46 0.900 4.644 -2.102 1.309 -99.200 -91.000 TYR 47 0.840 4.337 -8.941 0.526 -99.200 -91.000 TYR 54 0.840 -2.223 -7.116 -6.449 -99.200 -91.000 HIS 58 0.900 -4.759 -11.863 -0.984 -99.200 -91.000 TYR 59 0.840 4.180 -9.796 -5.970 -99.200 -91.000 PHE 63 1.000 1.332 -11.725 -12.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nypA3 GLY 1 HA2 -0.00 0.02 0.21 -0.51 4.01 3.72 1nypA3 GLY 1 HA3 -0.00 -0.06 0.17 -0.51 4.01 3.60 1nypA3 SER 2 H -0.00 0.12 0.03 -0.55 8.46 8.05 1nypA3 SER 2 HA -0.01 0.10 0.54 -0.75 4.49 4.37 1nypA3 SER 2 HB2 -0.01 -0.01 0.20 -0.04 3.95 4.09 1nypA3 SER 2 HB3 -0.01 -0.02 0.18 -0.04 3.93 4.04 1nypA3 MET 3 H -0.01 0.73 -0.48 -0.55 8.47 8.17 1nypA3 MET 3 HA -0.01 0.02 0.45 -0.75 4.52 4.22 1nypA3 MET 3 HB2 -0.01 -0.19 0.09 -0.04 2.15 1.99 1nypA3 MET 3 HB3 -0.01 0.06 0.00 -0.04 2.03 2.04 1nypA3 MET 3 HG2 -0.01 -0.06 -0.18 -0.04 2.63 2.34 1nypA3 MET 3 HG3 -0.01 -0.16 -0.63 -0.04 2.56 1.72 1nypA3 MET 3 HE3 -0.01 -0.08 -0.08 -0.04 2.10 1.90 1nypA3 GLY 4 H -0.02 0.02 0.06 -0.55 8.43 7.95 1nypA3 GLY 4 HA2 -0.02 0.14 0.50 -0.51 4.01 4.12 1nypA3 GLY 4 HA3 -0.02 -0.06 0.33 -0.51 4.01 3.74 1nypA3 VAL 5 H -0.03 0.12 0.05 -0.55 8.24 7.82 1nypA3 VAL 5 HA -0.03 0.18 0.63 -0.75 4.13 4.15 1nypA3 VAL 5 HB -0.03 -0.09 -0.05 -0.04 2.12 1.91 1nypA3 VAL 5 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 1nypA3 VAL 5 HG23 -0.02 0.06 -0.05 -0.04 0.95 0.90 1nypA3 PRO 6 HA -0.10 0.13 0.47 -0.51 4.44 4.44 1nypA3 PRO 6 HB2 -0.15 -0.09 -0.16 -0.04 2.28 1.84 1nypA3 PRO 6 HB3 -0.10 0.05 -0.02 -0.04 2.02 1.91 1nypA3 PRO 6 HG2 -0.08 -0.06 -0.18 -0.04 2.03 1.67 1nypA3 PRO 6 HG3 -0.06 0.06 -0.10 -0.04 2.03 1.89 1nypA3 PRO 6 HD2 -0.05 0.37 0.08 -0.04 3.68 4.04 1nypA3 PRO 6 HD3 -0.04 0.19 -0.02 -0.04 3.65 3.73 1nypA3 ILE 7 H -0.18 0.19 0.07 -0.55 8.25 7.78 1nypA3 ILE 7 HA -0.16 0.17 0.82 -0.75 4.18 4.26 1nypA3 ILE 7 HB -0.15 -0.02 -0.03 -0.04 1.89 1.66 1nypA3 ILE 7 HG12 -0.07 -0.01 -0.43 -0.04 1.49 0.94 1nypA3 ILE 7 HG13 -0.08 0.06 -0.70 -0.04 1.21 0.45 1nypA3 ILE 7 HG23 -0.14 0.03 -0.51 -0.04 0.93 0.27 1nypA3 ILE 7 HD13 -0.06 0.02 -0.14 -0.04 0.88 0.66 1nypA3 CYS 8 H -0.28 0.58 0.13 -0.55 8.50 8.39 1nypA3 CYS 8 HA -0.41 0.17 0.37 -0.75 4.58 3.96 1nypA3 CYS 8 HB2 -0.70 0.04 0.17 -0.04 2.97 2.44 1nypA3 CYS 8 HB3 0.03 0.08 0.26 -0.04 2.97 3.30 1nypA3 GLY 9 H -1.38 0.88 0.61 -0.55 8.43 7.99 1nypA3 GLY 9 HA2 -0.60 0.10 0.39 -0.51 4.01 3.39 1nypA3 GLY 9 HA3 -2.08 0.05 0.42 -0.51 4.01 1.90 1nypA3 ALA 10 H -0.07 -0.23 -0.96 -0.55 8.40 6.60 1nypA3 ALA 10 HA 0.40 0.21 0.62 -0.75 4.34 4.81 1nypA3 ALA 10 HB3 0.37 -0.02 0.05 -0.04 1.41 1.77 1nypA3 CYS 11 H 0.10 -0.03 0.07 -0.55 8.50 8.09 1nypA3 CYS 11 HA 0.00 0.26 0.78 -0.75 4.58 4.86 1nypA3 CYS 11 HB2 0.07 0.05 0.05 -0.04 2.97 3.10 1nypA3 CYS 11 HB3 0.00 0.05 0.04 -0.04 2.97 3.01 1nypA3 ARG 12 H -0.07 0.37 -0.12 -0.55 8.46 8.09 1nypA3 ARG 12 HA -0.12 -0.01 0.12 -0.75 4.34 3.58 1nypA3 ARG 12 HB2 -0.03 0.17 -0.17 -0.04 1.90 1.84 1nypA3 ARG 12 HB3 -0.05 -0.04 0.12 -0.04 1.80 1.78 1nypA3 ARG 12 HG2 -0.05 0.01 -0.32 -0.04 1.67 1.26 1nypA3 ARG 12 HG3 -0.02 0.01 -0.16 -0.04 1.67 1.45 1nypA3 ARG 12 HD2 -0.12 -0.03 -0.03 -0.04 3.22 3.00 1nypA3 ARG 12 HD3 -0.07 0.03 -0.02 -0.04 3.22 3.13 1nypA3 ARG 13 H -0.00 -0.07 -0.42 -0.55 8.46 7.42 1nypA3 ARG 13 HA 0.01 0.28 0.82 -0.75 4.34 4.70 1nypA3 ARG 13 HB2 0.06 0.15 -0.10 -0.04 1.90 1.97 1nypA3 ARG 13 HB3 0.19 -0.21 -0.03 -0.04 1.80 1.70 1nypA3 ARG 13 HG2 0.10 0.15 -0.23 -0.04 1.67 1.64 1nypA3 ARG 13 HG3 0.05 0.04 0.02 -0.04 1.67 1.74 1nypA3 ARG 13 HD2 0.10 -0.06 -0.04 -0.04 3.22 3.18 1nypA3 ARG 13 HD3 0.11 -0.04 -0.08 -0.04 3.22 3.17 1nypA3 PRO 14 HA -0.06 0.16 0.47 -0.51 4.44 4.50 1nypA3 PRO 14 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 1nypA3 PRO 14 HB3 -0.02 0.06 0.04 -0.04 2.02 2.05 1nypA3 PRO 14 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1nypA3 PRO 14 HG3 -0.01 0.05 0.07 -0.04 2.03 2.09 1nypA3 PRO 14 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 1nypA3 PRO 14 HD3 -0.01 0.23 0.19 -0.04 3.65 4.01 1nypA3 ILE 15 H -0.13 0.58 0.25 -0.55 8.25 8.40 1nypA3 ILE 15 HA 0.07 0.01 0.40 -0.75 4.18 3.90 1nypA3 ILE 15 HB -0.17 0.01 -0.19 -0.04 1.89 1.50 1nypA3 ILE 15 HG12 -1.22 -0.08 -0.07 -0.04 1.49 0.07 1nypA3 ILE 15 HG13 -0.56 -0.05 0.00 -0.04 1.21 0.55 1nypA3 ILE 15 HG23 -0.06 -0.05 -0.13 -0.04 0.93 0.65 1nypA3 ILE 15 HD13 -0.29 -0.05 -0.57 -0.04 0.88 -0.07 1nypA3 GLU 16 H 0.13 0.01 -0.01 -0.55 8.60 8.19 1nypA3 GLU 16 HA 0.01 0.16 0.48 -0.75 4.29 4.19 1nypA3 GLU 16 HB2 0.02 -0.01 0.17 -0.04 2.09 2.23 1nypA3 GLU 16 HB3 0.02 0.18 -0.05 -0.04 1.99 2.11 1nypA3 GLU 16 HG2 0.04 0.02 -0.03 -0.04 2.34 2.32 1nypA3 GLU 16 HG3 0.10 0.10 -0.26 -0.04 2.34 2.25 1nypA3 GLY 17 H 0.02 0.13 -0.21 -0.55 8.43 7.82 1nypA3 GLY 17 HA2 0.01 0.13 0.41 -0.51 4.01 4.05 1nypA3 GLY 17 HA3 0.03 -0.02 0.45 -0.51 4.01 3.96 1nypA3 ARG 18 H 0.04 0.11 0.17 -0.55 8.46 8.23 1nypA3 ARG 18 HA 0.00 0.25 0.95 -0.75 4.34 4.79 1nypA3 ARG 18 HB2 0.03 -0.12 0.14 -0.04 1.90 1.91 1nypA3 ARG 18 HB3 0.01 0.11 0.10 -0.04 1.80 1.98 1nypA3 ARG 18 HG2 0.01 0.10 -0.06 -0.04 1.67 1.68 1nypA3 ARG 18 HG3 0.01 -0.10 -0.13 -0.04 1.67 1.41 1nypA3 ARG 18 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1nypA3 ARG 18 HD3 0.01 0.06 0.03 -0.04 3.22 3.28 1nypA3 VAL 19 H -0.01 0.25 0.18 -0.55 8.24 8.11 1nypA3 VAL 19 HA -0.03 0.14 0.88 -0.75 4.13 4.36 1nypA3 VAL 19 HB -0.04 0.06 -0.05 -0.04 2.12 2.05 1nypA3 VAL 19 HG13 -0.09 -0.04 -0.13 -0.04 0.97 0.67 1nypA3 VAL 19 HG23 -0.06 -0.02 -0.37 -0.04 0.95 0.46 1nypA3 VAL 20 H -0.01 0.09 0.19 -0.55 8.24 7.96 1nypA3 VAL 20 HA -0.11 0.21 0.91 -0.75 4.13 4.39 1nypA3 VAL 20 HB -0.04 0.06 0.05 -0.04 2.12 2.15 1nypA3 VAL 20 HG13 -0.99 -0.01 -0.26 -0.04 0.97 -0.33 1nypA3 VAL 20 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.71 1nypA3 ASN 21 H -0.10 0.21 0.07 -0.55 8.53 8.16 1nypA3 ASN 21 HA -0.00 0.39 0.86 -0.75 4.76 5.26 1nypA3 ASN 21 HB2 -0.05 -0.03 0.20 -0.04 2.88 2.96 1nypA3 ASN 21 HB3 -0.03 0.04 0.03 -0.04 2.79 2.80 1nypA3 ASN 21 HD21 -0.04 -0.01 -0.06 -0.04 7.03 6.89 1nypA3 ASN 21 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 1nypA3 ALA 22 H 0.23 0.38 0.01 -0.55 8.40 8.47 1nypA3 ALA 22 HA -0.06 0.16 0.69 -0.75 4.34 4.37 1nypA3 ALA 22 HB3 -0.60 0.01 -0.20 -0.04 1.41 0.58 1nypA3 MET 23 H 0.05 0.18 0.06 -0.55 8.47 8.22 1nypA3 MET 23 HA 0.10 0.05 0.30 -0.75 4.52 4.21 1nypA3 MET 23 HB2 0.56 0.14 0.03 -0.04 2.15 2.83 1nypA3 MET 23 HB3 0.24 0.10 0.15 -0.04 2.03 2.48 1nypA3 MET 23 HG2 0.02 -0.24 -0.50 -0.04 2.63 1.87 1nypA3 MET 23 HG3 -0.05 0.05 -0.17 -0.04 2.56 2.34 1nypA3 MET 23 HE3 -0.05 -0.08 -0.33 -0.04 2.10 1.60 1nypA3 GLY 24 H 0.09 -0.08 -0.83 -0.55 8.43 7.06 1nypA3 GLY 24 HA2 0.04 -0.01 0.18 -0.51 4.01 3.70 1nypA3 GLY 24 HA3 0.05 0.10 0.41 -0.51 4.01 4.06 1nypA3 LYS 25 H 0.21 0.55 -0.36 -0.55 8.42 8.27 1nypA3 LYS 25 HA -0.07 0.19 0.82 -0.75 4.32 4.51 1nypA3 LYS 25 HB2 0.27 0.06 0.07 -0.04 1.87 2.24 1nypA3 LYS 25 HB3 -0.44 -0.16 0.28 -0.04 1.79 1.42 1nypA3 LYS 25 HG2 0.03 0.13 -0.42 -0.04 1.46 1.16 1nypA3 LYS 25 HG3 0.23 0.06 -0.10 -0.04 1.46 1.61 1nypA3 LYS 25 HD2 -0.24 -0.06 0.08 -0.04 1.69 1.43 1nypA3 LYS 25 HD3 -0.13 -0.00 0.06 -0.04 1.68 1.56 1nypA3 LYS 25 HE2 0.04 0.05 0.01 -0.04 2.99 3.05 1nypA3 LYS 25 HE3 0.10 -0.01 0.03 -0.04 2.99 3.07 1nypA3 GLN 26 H -0.58 0.27 0.28 -0.55 8.47 7.90 1nypA3 GLN 26 HA -0.10 0.29 0.85 -0.75 4.36 4.65 1nypA3 GLN 26 HB2 -0.28 0.06 0.06 -0.04 2.15 1.95 1nypA3 GLN 26 HB3 -0.21 -0.09 -0.12 -0.04 2.02 1.55 1nypA3 GLN 26 HG2 -0.10 -0.02 -0.12 -0.04 2.40 2.12 1nypA3 GLN 26 HG3 -0.11 0.20 -0.47 -0.04 2.39 1.97 1nypA3 GLN 26 HE21 -0.07 0.04 -0.08 -0.04 6.97 6.82 1nypA3 GLN 26 HE22 -0.07 0.04 -0.11 -0.04 7.69 7.51 1nypA3 TRP 27 H 0.04 0.27 0.30 -0.55 7.97 8.02 1nypA3 TRP 27 HA -0.01 -0.10 0.95 -0.75 4.62 4.70 1nypA3 TRP 27 HB2 -0.10 0.04 -0.03 -0.04 3.23 3.10 1nypA3 TRP 27 HB3 0.25 0.02 -0.09 -0.04 3.23 3.37 1nypA3 TRP 27 HD1 -0.30 0.26 -0.22 -0.04 7.22 6.92 1nypA3 TRP 27 HE1 -0.03 0.41 -0.16 -0.04 10.20 10.38 1nypA3 TRP 27 HE3 0.17 -0.06 -0.13 -0.04 7.59 7.53 1nypA3 TRP 27 HZ2 0.06 0.08 -0.04 -0.04 7.44 7.49 1nypA3 TRP 27 HZ3 0.06 0.17 -0.58 -0.04 7.13 6.75 1nypA3 TRP 27 HH2 0.05 0.13 -0.04 -0.04 7.19 7.28 1nypA3 HIS 28 H 0.20 0.06 0.17 -0.55 8.41 8.29 1nypA3 HIS 28 HA 0.03 0.21 0.49 -0.75 4.63 4.61 1nypA3 HIS 28 HB2 -0.07 -0.04 0.20 -0.04 3.26 3.32 1nypA3 HIS 28 HB3 -0.20 -0.04 0.10 -0.04 3.20 3.02 1nypA3 HIS 28 HD2 -0.03 0.01 0.08 -0.04 6.97 6.99 1nypA3 HIS 28 HE1 0.08 0.12 -0.09 -0.04 7.75 7.81 1nypA3 VAL 29 H 0.11 0.31 0.19 -0.55 8.24 8.30 1nypA3 VAL 29 HA 0.13 0.11 0.27 -0.75 4.13 3.89 1nypA3 VAL 29 HB 0.05 -0.07 0.09 -0.04 2.12 2.14 1nypA3 VAL 29 HG13 0.04 0.03 -0.00 -0.04 0.97 1.00 1nypA3 VAL 29 HG23 0.04 0.01 -0.14 -0.04 0.95 0.81 1nypA3 GLU 30 H 0.04 -0.12 -0.71 -0.55 8.60 7.27 1nypA3 GLU 30 HA 0.02 0.19 0.67 -0.75 4.29 4.41 1nypA3 GLU 30 HB2 -0.06 0.06 0.03 -0.04 2.09 2.08 1nypA3 GLU 30 HB3 -0.09 -0.03 -0.02 -0.04 1.99 1.81 1nypA3 GLU 30 HG2 -0.65 -0.21 -0.08 -0.04 2.34 1.37 1nypA3 GLU 30 HG3 -0.33 0.07 -0.33 -0.04 2.34 1.71 1nypA3 HIS 31 H 0.12 0.03 -0.16 -0.55 8.41 7.86 1nypA3 HIS 31 HA 0.10 0.23 0.60 -0.75 4.63 4.81 1nypA3 HIS 31 HB2 0.35 -0.18 0.10 -0.04 3.26 3.50 1nypA3 HIS 31 HB3 0.26 0.03 0.08 -0.04 3.20 3.53 1nypA3 HIS 31 HD2 0.05 0.15 -0.21 -0.04 6.97 6.91 1nypA3 HIS 31 HE1 -0.09 0.06 -0.02 -0.04 7.75 7.65 1nypA3 PHE 32 H 0.35 0.32 -0.41 -0.55 8.34 8.05 1nypA3 PHE 32 HA -0.02 0.05 0.51 -0.75 4.62 4.40 1nypA3 PHE 32 HB2 0.14 -0.00 -0.12 -0.04 3.15 3.13 1nypA3 PHE 32 HB3 0.12 0.03 -0.01 -0.04 3.06 3.16 1nypA3 PHE 32 HD2 -0.54 0.00 -0.15 -0.04 7.28 6.55 1nypA3 PHE 32 HE2 -1.24 -0.02 -0.18 -0.04 7.38 5.90 1nypA3 PHE 32 HZ -0.46 -0.07 -0.17 -0.04 7.32 6.58 1nypA3 VAL 33 H -0.36 0.27 0.11 -0.55 8.24 7.70 1nypA3 VAL 33 HA -0.53 0.19 0.58 -0.75 4.13 3.61 1nypA3 VAL 33 HB -0.24 -0.30 -0.54 -0.04 2.12 1.01 1nypA3 VAL 33 HG13 -0.07 0.04 -0.68 -0.04 0.97 0.22 1nypA3 VAL 33 HG23 -0.14 0.10 -0.18 -0.04 0.95 0.69 1nypA3 CYS 34 H -0.32 0.20 0.02 -0.55 8.50 7.86 1nypA3 CYS 34 HA 0.03 0.07 0.04 -0.75 4.58 3.97 1nypA3 CYS 34 HB2 0.25 0.09 0.13 -0.04 2.97 3.40 1nypA3 CYS 34 HB3 0.01 -0.14 0.24 -0.04 2.97 3.03 1nypA3 ALA 35 H -0.63 0.90 0.14 -0.55 8.40 8.26 1nypA3 ALA 35 HA -0.28 0.16 0.63 -0.75 4.34 4.10 1nypA3 ALA 35 HB3 -0.74 -0.03 0.19 -0.04 1.41 0.78 1nypA3 LYS 36 H -0.12 -0.32 -0.64 -0.55 8.42 6.78 1nypA3 LYS 36 HA 0.00 0.30 0.78 -0.75 4.32 4.65 1nypA3 LYS 36 HB2 0.41 0.10 -0.17 -0.04 1.87 2.16 1nypA3 LYS 36 HB3 -0.03 -0.22 -0.01 -0.04 1.79 1.48 1nypA3 LYS 36 HG2 -0.12 -0.02 -0.05 -0.04 1.46 1.23 1nypA3 LYS 36 HG3 -0.31 0.01 -0.13 -0.04 1.46 0.99 1nypA3 LYS 36 HD2 -0.03 0.02 0.12 -0.04 1.69 1.76 1nypA3 LYS 36 HD3 0.12 0.08 0.07 -0.04 1.68 1.92 1nypA3 LYS 36 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1nypA3 LYS 36 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1nypA3 CYS 37 H -0.06 -0.31 0.08 -0.55 8.50 7.66 1nypA3 CYS 37 HA -0.09 0.32 0.83 -0.75 4.58 4.89 1nypA3 CYS 37 HB2 0.04 0.10 0.06 -0.04 2.97 3.13 1nypA3 CYS 37 HB3 -0.21 0.03 -0.10 -0.04 2.97 2.65 1nypA3 GLU 38 H -0.08 -0.14 0.07 -0.55 8.60 7.91 1nypA3 GLU 38 HA -0.12 0.12 0.25 -0.75 4.29 3.79 1nypA3 GLU 38 HB2 -0.05 0.26 0.14 -0.04 2.09 2.40 1nypA3 GLU 38 HB3 -0.05 -0.00 0.14 -0.04 1.99 2.04 1nypA3 GLU 38 HG2 -0.05 0.03 -0.11 -0.04 2.34 2.17 1nypA3 GLU 38 HG3 -0.08 0.05 -0.10 -0.04 2.34 2.17 1nypA3 LYS 39 H -0.13 -0.19 -0.02 -0.55 8.42 7.53 1nypA3 LYS 39 HA -0.10 0.33 0.83 -0.75 4.32 4.63 1nypA3 LYS 39 HB2 -0.02 -0.06 -0.01 -0.04 1.87 1.74 1nypA3 LYS 39 HB3 -0.16 -0.12 0.14 -0.04 1.79 1.61 1nypA3 LYS 39 HG2 -0.05 0.15 0.06 -0.04 1.46 1.57 1nypA3 LYS 39 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 1nypA3 LYS 39 HD2 -0.05 -0.01 -0.11 -0.04 1.69 1.48 1nypA3 LYS 39 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.67 1nypA3 LYS 39 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 1nypA3 LYS 39 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1nypA3 PRO 40 HA -0.36 0.22 0.37 -0.51 4.44 4.16 1nypA3 PRO 40 HB2 -0.05 -0.12 -0.02 -0.04 2.28 2.06 1nypA3 PRO 40 HB3 -0.02 0.29 -0.08 -0.04 2.02 2.17 1nypA3 PRO 40 HG2 -0.02 -0.04 0.11 -0.04 2.03 2.04 1nypA3 PRO 40 HG3 -0.01 0.13 0.07 -0.04 2.03 2.18 1nypA3 PRO 40 HD2 -0.07 0.04 0.26 -0.04 3.68 3.87 1nypA3 PRO 40 HD3 -0.08 0.49 0.22 -0.04 3.65 4.23 1nypA3 PHE 41 H -0.05 0.47 0.12 -0.55 8.34 8.33 1nypA3 PHE 41 HA 0.03 0.09 0.64 -0.75 4.62 4.63 1nypA3 PHE 41 HB2 0.16 0.07 0.07 -0.04 3.15 3.41 1nypA3 PHE 41 HB3 0.16 -0.01 -0.27 -0.04 3.06 2.90 1nypA3 PHE 41 HD2 0.18 0.17 -0.14 -0.04 7.28 7.45 1nypA3 PHE 41 HE2 -0.18 -0.09 -0.33 -0.04 7.38 6.74 1nypA3 PHE 41 HZ -0.06 -0.19 -0.39 -0.04 7.32 6.64 1nypA3 LEU 42 H -0.19 0.31 -0.46 -0.55 8.37 7.49 1nypA3 LEU 42 HA -0.03 0.14 0.30 -0.75 4.35 4.01 1nypA3 LEU 42 HB2 -0.18 -0.05 0.09 -0.04 1.64 1.46 1nypA3 LEU 42 HB3 -0.07 0.02 -0.05 -0.04 1.64 1.50 1nypA3 LEU 42 HG -0.02 -0.03 -0.05 -0.04 1.64 1.50 1nypA3 LEU 42 HD13 -0.02 0.06 -0.01 -0.04 0.93 0.92 1nypA3 LEU 42 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 1nypA3 GLY 43 H -0.81 0.03 -0.27 -0.55 8.43 6.83 1nypA3 GLY 43 HA2 -0.01 0.24 0.79 -0.51 4.01 4.51 1nypA3 GLY 43 HA3 -0.00 -0.04 0.30 -0.51 4.01 3.76 1nypA3 HIS 44 H -0.20 0.22 -0.32 -0.55 8.41 7.56 1nypA3 HIS 44 HA 0.11 0.20 0.87 -0.75 4.63 5.06 1nypA3 HIS 44 HB2 0.35 0.06 -0.02 -0.04 3.26 3.61 1nypA3 HIS 44 HB3 0.18 -0.03 0.14 -0.04 3.20 3.44 1nypA3 HIS 44 HD2 0.08 0.24 -0.57 -0.04 6.97 6.68 1nypA3 HIS 44 HE1 0.02 0.09 0.04 -0.04 7.75 7.85 1nypA3 ARG 45 H 0.23 0.08 0.16 -0.55 8.46 8.37 1nypA3 ARG 45 HA -0.21 0.16 0.70 -0.75 4.34 4.23 1nypA3 ARG 45 HB2 -0.45 0.07 -0.02 -0.04 1.90 1.46 1nypA3 ARG 45 HB3 -0.16 0.05 0.08 -0.04 1.80 1.73 1nypA3 ARG 45 HG2 0.10 0.00 0.13 -0.04 1.67 1.86 1nypA3 ARG 45 HG3 0.23 -0.08 0.14 -0.04 1.67 1.92 1nypA3 ARG 45 HD2 0.19 -0.02 0.03 -0.04 3.22 3.37 1nypA3 ARG 45 HD3 0.15 0.03 -0.00 -0.04 3.22 3.35 1nypA3 HIS 46 H -1.22 0.17 0.17 -0.55 8.41 6.99 1nypA3 HIS 46 HA -0.74 0.13 0.82 -0.75 4.63 4.08 1nypA3 HIS 46 HB2 -0.87 -0.09 -0.06 -0.04 3.26 2.21 1nypA3 HIS 46 HB3 -2.80 0.06 -0.15 -0.04 3.20 0.27 1nypA3 HIS 46 HD2 -0.17 -0.07 -0.28 -0.04 6.97 6.41 1nypA3 HIS 46 HE1 -0.16 0.05 -0.01 -0.04 7.75 7.59 1nypA3 TYR 47 H 0.08 0.20 0.15 -0.55 8.29 8.17 1nypA3 TYR 47 HA -0.17 0.13 0.86 -0.75 4.56 4.63 1nypA3 TYR 47 HB2 0.09 0.22 0.07 -0.04 3.06 3.40 1nypA3 TYR 47 HB3 -0.16 -0.00 0.04 -0.04 2.98 2.81 1nypA3 TYR 47 HD2 0.13 0.10 -0.04 -0.04 7.15 7.29 1nypA3 TYR 47 HE2 0.11 0.06 -0.03 -0.04 6.85 6.95 1nypA3 GLU 48 H -0.20 0.17 0.14 -0.55 8.60 8.16 1nypA3 GLU 48 HA -0.00 0.26 0.84 -0.75 4.29 4.63 1nypA3 GLU 48 HB2 -0.07 0.03 0.04 -0.04 2.09 2.05 1nypA3 GLU 48 HB3 -0.01 -0.09 -0.05 -0.04 1.99 1.80 1nypA3 GLU 48 HG2 0.04 0.05 -0.09 -0.04 2.34 2.30 1nypA3 GLU 48 HG3 0.03 -0.05 -0.09 -0.04 2.34 2.19 1nypA3 ARG 49 H 0.12 0.63 0.32 -0.55 8.46 8.98 1nypA3 ARG 49 HA 0.03 0.06 0.70 -0.75 4.34 4.38 1nypA3 ARG 49 HB2 0.25 0.03 -0.23 -0.04 1.90 1.92 1nypA3 ARG 49 HB3 0.20 0.06 -0.02 -0.04 1.80 2.00 1nypA3 ARG 49 HG2 -0.05 -0.08 -0.03 -0.04 1.67 1.47 1nypA3 ARG 49 HG3 0.23 -0.02 -0.04 -0.04 1.67 1.80 1nypA3 ARG 49 HD2 0.16 0.04 -0.13 -0.04 3.22 3.25 1nypA3 ARG 49 HD3 0.01 0.03 -0.12 -0.04 3.22 3.10 1nypA3 LYS 50 H -0.02 0.18 0.13 -0.55 8.42 8.16 1nypA3 LYS 50 HA -0.01 0.04 0.33 -0.75 4.32 3.93 1nypA3 LYS 50 HB2 0.09 0.17 -0.25 -0.04 1.87 1.84 1nypA3 LYS 50 HB3 0.05 0.04 0.20 -0.04 1.79 2.04 1nypA3 LYS 50 HG2 -0.09 -0.02 0.07 -0.04 1.46 1.38 1nypA3 LYS 50 HG3 -0.11 -0.02 -0.11 -0.04 1.46 1.18 1nypA3 LYS 50 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1nypA3 LYS 50 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 1nypA3 LYS 50 HE2 0.17 0.01 -0.05 -0.04 2.99 3.08 1nypA3 LYS 50 HE3 0.11 0.02 -0.04 -0.04 2.99 3.05 1nypA3 GLY 51 H 0.04 -0.10 -0.61 -0.55 8.43 7.21 1nypA3 GLY 51 HA2 0.03 -0.09 0.23 -0.51 4.01 3.67 1nypA3 GLY 51 HA3 0.04 0.20 0.62 -0.51 4.01 4.37 1nypA3 LEU 52 H 0.09 -0.00 -0.08 -0.55 8.37 7.83 1nypA3 LEU 52 HA -0.09 0.12 0.78 -0.75 4.35 4.41 1nypA3 LEU 52 HB2 0.29 0.19 0.04 -0.04 1.64 2.11 1nypA3 LEU 52 HB3 -0.15 0.01 0.05 -0.04 1.64 1.50 1nypA3 LEU 52 HG 0.06 0.12 -0.43 -0.04 1.64 1.34 1nypA3 LEU 52 HD13 0.10 -0.00 -0.01 -0.04 0.93 0.97 1nypA3 LEU 52 HD23 -0.07 0.00 0.14 -0.04 0.89 0.92 1nypA3 ALA 53 H -0.33 0.19 0.14 -0.55 8.40 7.85 1nypA3 ALA 53 HA -0.11 0.12 0.58 -0.75 4.34 4.17 1nypA3 ALA 53 HB3 -0.54 0.02 -0.02 -0.04 1.41 0.83 1nypA3 TYR 54 H 0.13 0.73 0.45 -0.55 8.29 9.04 1nypA3 TYR 54 HA 0.18 -0.22 0.74 -0.75 4.56 4.51 1nypA3 TYR 54 HB2 0.20 0.11 -0.09 -0.04 3.06 3.24 1nypA3 TYR 54 HB3 0.29 -0.13 -0.12 -0.04 2.98 2.97 1nypA3 TYR 54 HD2 0.11 -0.08 -0.25 -0.04 7.15 6.89 1nypA3 TYR 54 HE2 0.06 0.10 -0.16 -0.04 6.85 6.81 1nypA3 CYS 55 H 0.42 0.02 0.18 -0.55 8.50 8.57 1nypA3 CYS 55 HA 0.67 0.21 0.44 -0.75 4.58 5.15 1nypA3 CYS 55 HB2 -0.02 -0.18 0.15 -0.04 2.97 2.88 1nypA3 CYS 55 HB3 0.05 0.01 0.23 -0.04 2.97 3.21 1nypA3 GLU 56 H -0.07 0.22 0.17 -0.55 8.60 8.37 1nypA3 GLU 56 HA -1.98 0.15 0.37 -0.75 4.29 2.08 1nypA3 GLU 56 HB2 -0.41 0.06 0.12 -0.04 2.09 1.82 1nypA3 GLU 56 HB3 -0.25 -0.02 0.05 -0.04 1.99 1.73 1nypA3 GLU 56 HG2 -0.23 0.02 -0.10 -0.04 2.34 1.99 1nypA3 GLU 56 HG3 -0.51 0.03 0.05 -0.04 2.34 1.86 1nypA3 THR 57 H -0.23 0.01 -0.16 -0.55 8.28 7.35 1nypA3 THR 57 HA -0.14 0.23 0.59 -0.75 4.39 4.32 1nypA3 THR 57 HB -0.36 -0.08 0.06 -0.04 4.32 3.90 1nypA3 THR 57 HG23 -0.10 0.04 -0.12 -0.04 1.22 0.99 1nypA3 HIS 58 H -0.25 -0.03 -0.16 -0.55 8.41 7.43 1nypA3 HIS 58 HA 0.03 0.19 0.36 -0.75 4.63 4.46 1nypA3 HIS 58 HB2 0.25 -0.25 0.11 -0.04 3.26 3.33 1nypA3 HIS 58 HB3 0.24 0.14 -0.02 -0.04 3.20 3.51 1nypA3 HIS 58 HD2 0.03 0.10 -0.11 -0.04 6.97 6.95 1nypA3 HIS 58 HE1 0.02 0.07 -0.02 -0.04 7.75 7.77 1nypA3 TYR 59 H 0.28 0.37 -0.43 -0.55 8.29 7.96 1nypA3 TYR 59 HA -0.05 0.05 0.19 -0.75 4.56 4.00 1nypA3 TYR 59 HB2 0.28 0.09 -0.07 -0.04 3.06 3.32 1nypA3 TYR 59 HB3 -0.03 0.05 -0.00 -0.04 2.98 2.96 1nypA3 TYR 59 HD2 0.07 0.02 -0.07 -0.04 7.15 7.13 1nypA3 TYR 59 HE2 0.07 -0.01 0.01 -0.04 6.85 6.88 1nypA3 ASN 60 H -0.07 0.26 -0.47 -0.55 8.53 7.71 1nypA3 ASN 60 HA -0.43 -0.07 0.15 -0.75 4.76 3.66 1nypA3 ASN 60 HB2 -0.14 0.05 0.17 -0.04 2.88 2.91 1nypA3 ASN 60 HB3 -0.15 0.06 -0.05 -0.04 2.79 2.61 1nypA3 ASN 60 HD21 -0.16 1.03 0.31 -0.04 7.03 8.16 1nypA3 ASN 60 HD22 -0.06 -0.10 0.07 -0.04 7.74 7.61 1nypA3 GLN 61 H -0.06 0.93 -0.15 -0.55 8.47 8.65 1nypA3 GLN 61 HA -0.08 0.00 0.30 -0.75 4.36 3.83 1nypA3 GLN 61 HB2 0.02 0.02 0.02 -0.04 2.15 2.17 1nypA3 GLN 61 HB3 0.05 -0.03 0.04 -0.04 2.02 2.04 1nypA3 GLN 61 HG2 0.04 -0.07 -0.05 -0.04 2.40 2.28 1nypA3 GLN 61 HG3 -0.04 0.05 0.00 -0.04 2.39 2.36 1nypA3 GLN 61 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.87 1nypA3 GLN 61 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.61 1nypA3 LEU 62 H -0.08 0.59 -0.60 -0.55 8.37 7.73 1nypA3 LEU 62 HA -0.24 0.01 0.49 -0.75 4.35 3.86 1nypA3 LEU 62 HB2 -0.17 0.11 0.13 -0.04 1.64 1.67 1nypA3 LEU 62 HB3 -0.03 -0.11 -0.06 -0.04 1.64 1.40 1nypA3 LEU 62 HG -0.14 0.01 -0.02 -0.04 1.64 1.45 1nypA3 LEU 62 HD13 -0.03 -0.08 -0.17 -0.04 0.93 0.61 1nypA3 LEU 62 HD23 -0.63 -0.02 -0.08 -0.04 0.89 0.12 1nypA3 PHE 63 H -0.17 0.38 -0.16 -0.55 8.34 7.83 1nypA3 PHE 63 HA -0.12 0.12 0.52 -0.75 4.62 4.39 1nypA3 PHE 63 HB2 -0.17 -0.03 -0.02 -0.04 3.15 2.89 1nypA3 PHE 63 HB3 -0.13 -0.28 0.04 -0.04 3.06 2.65 1nypA3 PHE 63 HD2 -0.07 -0.08 -0.18 -0.04 7.28 6.91 1nypA3 PHE 63 HE2 -0.03 -0.04 -0.01 -0.04 7.38 7.26 1nypA3 PHE 63 HZ -0.01 -0.04 0.01 -0.04 7.32 7.24 1nypA3 GLY 64 H -0.51 0.09 0.08 -0.55 8.43 7.54 1nypA3 GLY 64 HA2 -0.54 -0.04 0.29 -0.51 4.01 3.21 1nypA3 GLY 64 HA3 -0.23 0.18 0.61 -0.51 4.01 4.07 1nypA3 ASP 65 H -0.04 -0.15 -0.07 -0.55 8.40 7.59 1nypA3 ASP 65 HA 0.01 0.10 0.35 -0.75 4.63 4.34 1nypA3 ASP 65 HB2 -0.00 0.23 -0.14 -0.04 2.71 2.76 1nypA3 ASP 65 HB3 0.05 -0.01 -0.19 -0.04 2.70 2.50 1nypA3 VAL 66 H 0.05 -0.12 0.05 -0.55 8.24 7.67 1nypA3 VAL 66 HA -0.11 0.14 0.20 -0.75 4.13 3.60 1nypA3 VAL 66 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 1nypA3 VAL 66 HG13 0.13 0.01 0.04 -0.04 0.97 1.11 1nypA3 VAL 66 HG23 -0.13 -0.00 0.07 -0.04 0.95 0.85