============================================================================= 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 -0.228 5.217 -1.897 -99.200 -91.000 TRP6 27 1.020 -2.233 5.138 -3.194 -99.200 -91.000 HIS 28 0.900 -4.239 9.297 5.055 -99.200 -91.000 HIS 31 0.900 -7.308 5.741 4.410 -99.200 -91.000 PHE 32 1.000 0.671 0.810 -0.255 -99.200 -91.000 PHE 41 1.000 0.007 -4.100 2.640 -99.200 -91.000 HIS 44 0.900 0.652 -6.006 9.662 -99.200 -91.000 HIS 46 0.900 4.483 -2.033 1.354 -99.200 -91.000 TYR 47 0.840 4.433 -9.082 0.350 -99.200 -91.000 TYR 54 0.840 -2.143 -7.164 -6.515 -99.200 -91.000 HIS 58 0.900 -4.867 -11.814 -1.049 -99.200 -91.000 TYR 59 0.840 4.177 -9.937 -5.937 -99.200 -91.000 PHE 63 1.000 1.836 -12.047 -12.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nypA12 GLY 1 HA2 -0.01 -0.07 0.19 -0.51 4.01 3.61 1nypA12 GLY 1 HA3 -0.01 -0.01 0.12 -0.51 4.01 3.61 1nypA12 SER 2 H -0.01 0.10 0.07 -0.55 8.46 8.07 1nypA12 SER 2 HA -0.01 0.08 0.57 -0.75 4.49 4.37 1nypA12 SER 2 HB2 -0.01 0.06 0.12 -0.04 3.95 4.07 1nypA12 SER 2 HB3 -0.01 0.03 0.16 -0.04 3.93 4.07 1nypA12 MET 3 H -0.01 0.18 0.20 -0.55 8.47 8.29 1nypA12 MET 3 HA -0.01 0.12 0.35 -0.75 4.52 4.23 1nypA12 MET 3 HB2 -0.01 0.04 0.12 -0.04 2.15 2.27 1nypA12 MET 3 HB3 -0.01 -0.04 -0.04 -0.04 2.03 1.90 1nypA12 MET 3 HG2 -0.01 -0.01 0.00 -0.04 2.63 2.57 1nypA12 MET 3 HG3 -0.01 0.02 0.09 -0.04 2.56 2.62 1nypA12 MET 3 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1nypA12 GLY 4 H -0.02 -0.09 -0.68 -0.55 8.43 7.10 1nypA12 GLY 4 HA2 -0.02 -0.01 0.18 -0.51 4.01 3.65 1nypA12 GLY 4 HA3 -0.02 0.11 0.39 -0.51 4.01 3.98 1nypA12 VAL 5 H -0.02 -0.05 -0.08 -0.55 8.24 7.54 1nypA12 VAL 5 HA -0.03 0.14 0.44 -0.75 4.13 3.93 1nypA12 VAL 5 HB -0.02 -0.11 0.10 -0.04 2.12 2.05 1nypA12 VAL 5 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 1nypA12 VAL 5 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.86 1nypA12 PRO 6 HA -0.09 0.13 0.38 -0.51 4.44 4.35 1nypA12 PRO 6 HB2 -0.14 -0.13 -0.15 -0.04 2.28 1.83 1nypA12 PRO 6 HB3 -0.09 0.07 0.01 -0.04 2.02 1.96 1nypA12 PRO 6 HG2 -0.07 -0.11 -0.12 -0.04 2.03 1.69 1nypA12 PRO 6 HG3 -0.05 0.09 -0.01 -0.04 2.03 2.02 1nypA12 PRO 6 HD2 -0.04 0.23 0.13 -0.04 3.68 3.96 1nypA12 PRO 6 HD3 -0.04 0.36 0.26 -0.04 3.65 4.19 1nypA12 ILE 7 H -0.18 0.20 0.05 -0.55 8.25 7.78 1nypA12 ILE 7 HA -0.15 0.18 0.85 -0.75 4.18 4.30 1nypA12 ILE 7 HB -0.14 -0.01 -0.06 -0.04 1.89 1.64 1nypA12 ILE 7 HG12 -0.06 -0.05 -0.49 -0.04 1.49 0.86 1nypA12 ILE 7 HG13 -0.08 0.10 -0.73 -0.04 1.21 0.46 1nypA12 ILE 7 HG23 -0.12 0.03 -0.51 -0.04 0.93 0.28 1nypA12 ILE 7 HD13 -0.06 0.01 -0.16 -0.04 0.88 0.64 1nypA12 CYS 8 H -0.30 0.59 0.15 -0.55 8.50 8.40 1nypA12 CYS 8 HA -0.39 0.13 0.34 -0.75 4.58 3.91 1nypA12 CYS 8 HB2 -0.78 0.03 0.18 -0.04 2.97 2.36 1nypA12 CYS 8 HB3 -0.01 0.07 0.26 -0.04 2.97 3.25 1nypA12 GLY 9 H -1.24 0.95 0.64 -0.55 8.43 8.23 1nypA12 GLY 9 HA2 -0.56 0.10 0.40 -0.51 4.01 3.43 1nypA12 GLY 9 HA3 -1.92 0.04 0.43 -0.51 4.01 2.05 1nypA12 ALA 10 H -0.04 -0.24 -0.99 -0.55 8.40 6.58 1nypA12 ALA 10 HA 0.44 0.22 0.65 -0.75 4.34 4.89 1nypA12 ALA 10 HB3 0.41 -0.02 0.06 -0.04 1.41 1.81 1nypA12 CYS 11 H 0.14 -0.06 0.08 -0.55 8.50 8.12 1nypA12 CYS 11 HA 0.01 0.25 0.74 -0.75 4.58 4.83 1nypA12 CYS 11 HB2 0.05 0.07 0.08 -0.04 2.97 3.13 1nypA12 CYS 11 HB3 -0.05 0.03 0.03 -0.04 2.97 2.94 1nypA12 ARG 12 H -0.04 0.31 -0.20 -0.55 8.46 7.97 1nypA12 ARG 12 HA -0.11 0.02 0.12 -0.75 4.34 3.62 1nypA12 ARG 12 HB2 -0.02 0.18 -0.22 -0.04 1.90 1.80 1nypA12 ARG 12 HB3 -0.04 -0.05 0.13 -0.04 1.80 1.81 1nypA12 ARG 12 HG2 -0.04 0.04 -0.33 -0.04 1.67 1.31 1nypA12 ARG 12 HG3 -0.03 -0.01 -0.11 -0.04 1.67 1.48 1nypA12 ARG 12 HD2 -0.09 -0.03 -0.05 -0.04 3.22 3.01 1nypA12 ARG 12 HD3 -0.15 -0.01 -0.05 -0.04 3.22 2.97 1nypA12 ARG 13 H 0.02 -0.04 -0.22 -0.55 8.46 7.66 1nypA12 ARG 13 HA 0.02 0.30 0.86 -0.75 4.34 4.77 1nypA12 ARG 13 HB2 0.24 -0.21 -0.04 -0.04 1.90 1.85 1nypA12 ARG 13 HB3 0.14 0.09 -0.09 -0.04 1.80 1.90 1nypA12 ARG 13 HG2 0.05 0.07 -0.03 -0.04 1.67 1.72 1nypA12 ARG 13 HG3 0.06 0.22 -0.27 -0.04 1.67 1.64 1nypA12 ARG 13 HD2 0.11 -0.11 -0.04 -0.04 3.22 3.13 1nypA12 ARG 13 HD3 0.06 0.01 -0.03 -0.04 3.22 3.23 1nypA12 PRO 14 HA -0.05 0.21 0.46 -0.51 4.44 4.56 1nypA12 PRO 14 HB2 0.01 0.03 0.06 -0.04 2.28 2.33 1nypA12 PRO 14 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 1nypA12 PRO 14 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1nypA12 PRO 14 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 1nypA12 PRO 14 HD2 0.04 0.07 0.19 -0.04 3.68 3.93 1nypA12 PRO 14 HD3 0.00 0.23 0.19 -0.04 3.65 4.03 1nypA12 ILE 15 H -0.12 0.58 0.21 -0.55 8.25 8.38 1nypA12 ILE 15 HA 0.10 0.01 0.38 -0.75 4.18 3.92 1nypA12 ILE 15 HB -0.14 0.03 -0.17 -0.04 1.89 1.57 1nypA12 ILE 15 HG12 -1.08 -0.08 -0.08 -0.04 1.49 0.21 1nypA12 ILE 15 HG13 -0.50 -0.05 -0.01 -0.04 1.21 0.61 1nypA12 ILE 15 HG23 -0.02 -0.05 -0.12 -0.04 0.93 0.70 1nypA12 ILE 15 HD13 -0.27 -0.05 -0.55 -0.04 0.88 -0.02 1nypA12 GLU 16 H 0.12 0.02 -0.01 -0.55 8.60 8.18 1nypA12 GLU 16 HA 0.02 0.11 0.41 -0.75 4.29 4.07 1nypA12 GLU 16 HB2 0.02 -0.02 0.15 -0.04 2.09 2.20 1nypA12 GLU 16 HB3 0.03 0.17 -0.04 -0.04 1.99 2.11 1nypA12 GLU 16 HG2 0.09 0.20 -0.31 -0.04 2.34 2.28 1nypA12 GLU 16 HG3 0.07 -0.09 0.03 -0.04 2.34 2.30 1nypA12 GLY 17 H 0.03 0.12 -0.17 -0.55 8.43 7.86 1nypA12 GLY 17 HA2 0.02 0.12 0.42 -0.51 4.01 4.06 1nypA12 GLY 17 HA3 0.04 0.03 0.44 -0.51 4.01 4.01 1nypA12 ARG 18 H 0.06 0.14 0.15 -0.55 8.46 8.25 1nypA12 ARG 18 HA 0.02 0.21 0.86 -0.75 4.34 4.68 1nypA12 ARG 18 HB2 0.05 -0.12 0.12 -0.04 1.90 1.91 1nypA12 ARG 18 HB3 0.03 0.10 0.07 -0.04 1.80 1.97 1nypA12 ARG 18 HG2 0.02 0.12 0.02 -0.04 1.67 1.79 1nypA12 ARG 18 HG3 0.03 -0.10 -0.45 -0.04 1.67 1.10 1nypA12 ARG 18 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 1nypA12 ARG 18 HD3 0.03 0.05 0.02 -0.04 3.22 3.27 1nypA12 VAL 19 H 0.00 0.25 0.16 -0.55 8.24 8.10 1nypA12 VAL 19 HA -0.02 0.13 0.89 -0.75 4.13 4.37 1nypA12 VAL 19 HB -0.03 0.07 -0.00 -0.04 2.12 2.11 1nypA12 VAL 19 HG13 -0.08 -0.04 -0.12 -0.04 0.97 0.69 1nypA12 VAL 19 HG23 -0.05 -0.02 -0.26 -0.04 0.95 0.59 1nypA12 VAL 20 H -0.00 0.12 0.21 -0.55 8.24 8.01 1nypA12 VAL 20 HA -0.08 0.22 0.92 -0.75 4.13 4.43 1nypA12 VAL 20 HB -0.02 0.05 0.08 -0.04 2.12 2.19 1nypA12 VAL 20 HG13 -0.95 -0.00 -0.26 -0.04 0.97 -0.29 1nypA12 VAL 20 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 1nypA12 ASN 21 H -0.08 0.22 0.07 -0.55 8.53 8.19 1nypA12 ASN 21 HA 0.00 0.39 0.84 -0.75 4.76 5.24 1nypA12 ASN 21 HB2 -0.04 -0.03 0.20 -0.04 2.88 2.97 1nypA12 ASN 21 HB3 -0.02 0.01 0.03 -0.04 2.79 2.78 1nypA12 ASN 21 HD21 -0.03 0.00 -0.05 -0.04 7.03 6.90 1nypA12 ASN 21 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.65 1nypA12 ALA 22 H 0.22 0.38 0.01 -0.55 8.40 8.47 1nypA12 ALA 22 HA -0.04 0.16 0.66 -0.75 4.34 4.37 1nypA12 ALA 22 HB3 -0.54 0.01 -0.23 -0.04 1.41 0.62 1nypA12 MET 23 H 0.06 0.18 0.06 -0.55 8.47 8.23 1nypA12 MET 23 HA 0.11 0.05 0.29 -0.75 4.52 4.22 1nypA12 MET 23 HB2 0.58 0.14 0.01 -0.04 2.15 2.85 1nypA12 MET 23 HB3 0.25 0.10 0.14 -0.04 2.03 2.48 1nypA12 MET 23 HG2 0.04 -0.24 -0.51 -0.04 2.63 1.88 1nypA12 MET 23 HG3 -0.06 0.04 -0.17 -0.04 2.56 2.32 1nypA12 MET 23 HE3 -0.04 -0.08 -0.33 -0.04 2.10 1.61 1nypA12 GLY 24 H 0.10 -0.09 -0.83 -0.55 8.43 7.06 1nypA12 GLY 24 HA2 0.04 -0.01 0.18 -0.51 4.01 3.71 1nypA12 GLY 24 HA3 0.05 0.10 0.41 -0.51 4.01 4.05 1nypA12 LYS 25 H 0.20 0.42 -0.32 -0.55 8.42 8.16 1nypA12 LYS 25 HA -0.08 0.19 0.79 -0.75 4.32 4.47 1nypA12 LYS 25 HB2 0.27 0.08 0.05 -0.04 1.87 2.23 1nypA12 LYS 25 HB3 -0.50 -0.19 0.28 -0.04 1.79 1.34 1nypA12 LYS 25 HG2 0.02 0.17 -0.39 -0.04 1.46 1.22 1nypA12 LYS 25 HG3 0.22 0.08 -0.15 -0.04 1.46 1.57 1nypA12 LYS 25 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1nypA12 LYS 25 HD3 -0.29 -0.07 0.09 -0.04 1.68 1.37 1nypA12 LYS 25 HE2 -0.16 -0.01 0.05 -0.04 2.99 2.83 1nypA12 LYS 25 HE3 -0.20 -0.05 0.11 -0.04 2.99 2.81 1nypA12 GLN 26 H -0.62 0.27 0.27 -0.55 8.47 7.84 1nypA12 GLN 26 HA -0.12 0.30 0.83 -0.75 4.36 4.62 1nypA12 GLN 26 HB2 -0.29 0.06 0.05 -0.04 2.15 1.93 1nypA12 GLN 26 HB3 -0.20 -0.10 -0.12 -0.04 2.02 1.56 1nypA12 GLN 26 HG2 -0.10 -0.01 -0.11 -0.04 2.40 2.14 1nypA12 GLN 26 HG3 -0.11 0.20 -0.53 -0.04 2.39 1.91 1nypA12 GLN 26 HE21 -0.07 0.06 -0.10 -0.04 6.97 6.82 1nypA12 GLN 26 HE22 -0.07 0.04 -0.11 -0.04 7.69 7.50 1nypA12 TRP 27 H 0.04 0.28 0.30 -0.55 7.97 8.04 1nypA12 TRP 27 HA -0.01 -0.10 0.96 -0.75 4.62 4.72 1nypA12 TRP 27 HB2 -0.11 0.04 -0.03 -0.04 3.23 3.09 1nypA12 TRP 27 HB3 0.26 0.01 -0.09 -0.04 3.23 3.37 1nypA12 TRP 27 HD1 -0.32 0.27 -0.21 -0.04 7.22 6.92 1nypA12 TRP 27 HE1 -0.03 0.44 -0.16 -0.04 10.20 10.40 1nypA12 TRP 27 HE3 0.18 -0.08 -0.14 -0.04 7.59 7.51 1nypA12 TRP 27 HZ2 0.06 0.08 -0.05 -0.04 7.44 7.49 1nypA12 TRP 27 HZ3 0.07 0.16 -0.56 -0.04 7.13 6.76 1nypA12 TRP 27 HH2 0.05 0.12 -0.04 -0.04 7.19 7.28 1nypA12 HIS 28 H 0.21 0.05 0.18 -0.55 8.41 8.30 1nypA12 HIS 28 HA 0.05 0.19 0.52 -0.75 4.63 4.63 1nypA12 HIS 28 HB2 -0.04 -0.04 0.21 -0.04 3.26 3.36 1nypA12 HIS 28 HB3 -0.18 -0.03 0.11 -0.04 3.20 3.05 1nypA12 HIS 28 HD2 -0.02 -0.01 0.08 -0.04 6.97 6.99 1nypA12 HIS 28 HE1 0.08 0.09 -0.10 -0.04 7.75 7.78 1nypA12 VAL 29 H 0.14 0.32 0.24 -0.55 8.24 8.39 1nypA12 VAL 29 HA 0.18 0.10 0.27 -0.75 4.13 3.93 1nypA12 VAL 29 HB 0.08 -0.07 0.10 -0.04 2.12 2.19 1nypA12 VAL 29 HG13 0.12 0.03 -0.00 -0.04 0.97 1.07 1nypA12 VAL 29 HG23 0.07 0.02 -0.12 -0.04 0.95 0.88 1nypA12 GLU 30 H 0.06 -0.12 -0.71 -0.55 8.60 7.29 1nypA12 GLU 30 HA 0.07 0.19 0.66 -0.75 4.29 4.45 1nypA12 GLU 30 HB2 -0.03 0.06 0.03 -0.04 2.09 2.11 1nypA12 GLU 30 HB3 -0.06 -0.02 -0.02 -0.04 1.99 1.84 1nypA12 GLU 30 HG2 -0.63 -0.20 -0.08 -0.04 2.34 1.38 1nypA12 GLU 30 HG3 -0.34 0.07 -0.31 -0.04 2.34 1.72 1nypA12 HIS 31 H 0.14 0.05 -0.14 -0.55 8.41 7.91 1nypA12 HIS 31 HA 0.11 0.23 0.61 -0.75 4.63 4.83 1nypA12 HIS 31 HB2 0.36 -0.18 0.11 -0.04 3.26 3.51 1nypA12 HIS 31 HB3 0.26 0.03 0.09 -0.04 3.20 3.54 1nypA12 HIS 31 HD2 0.06 0.16 -0.22 -0.04 6.97 6.92 1nypA12 HIS 31 HE1 -0.07 0.06 -0.02 -0.04 7.75 7.67 1nypA12 PHE 32 H 0.37 0.33 -0.41 -0.55 8.34 8.07 1nypA12 PHE 32 HA -0.02 0.06 0.51 -0.75 4.62 4.41 1nypA12 PHE 32 HB2 0.16 -0.01 -0.13 -0.04 3.15 3.14 1nypA12 PHE 32 HB3 0.14 0.03 -0.01 -0.04 3.06 3.18 1nypA12 PHE 32 HD2 -0.58 -0.00 -0.15 -0.04 7.28 6.50 1nypA12 PHE 32 HE2 -1.28 -0.01 -0.19 -0.04 7.38 5.86 1nypA12 PHE 32 HZ -0.45 -0.06 -0.18 -0.04 7.32 6.59 1nypA12 VAL 33 H -0.37 0.27 0.10 -0.55 8.24 7.69 1nypA12 VAL 33 HA -0.51 0.20 0.58 -0.75 4.13 3.65 1nypA12 VAL 33 HB -0.25 -0.30 -0.57 -0.04 2.12 0.95 1nypA12 VAL 33 HG13 -0.08 0.04 -0.69 -0.04 0.97 0.21 1nypA12 VAL 33 HG23 -0.15 0.10 -0.18 -0.04 0.95 0.68 1nypA12 CYS 34 H -0.35 0.22 0.05 -0.55 8.50 7.87 1nypA12 CYS 34 HA 0.02 0.08 0.06 -0.75 4.58 3.99 1nypA12 CYS 34 HB2 0.18 0.09 0.14 -0.04 2.97 3.35 1nypA12 CYS 34 HB3 -0.04 -0.16 0.24 -0.04 2.97 2.97 1nypA12 ALA 35 H -0.63 0.86 0.16 -0.55 8.40 8.24 1nypA12 ALA 35 HA -0.29 0.16 0.64 -0.75 4.34 4.09 1nypA12 ALA 35 HB3 -0.76 -0.03 0.19 -0.04 1.41 0.77 1nypA12 LYS 36 H -0.15 -0.32 -0.64 -0.55 8.42 6.76 1nypA12 LYS 36 HA -0.01 0.30 0.76 -0.75 4.32 4.61 1nypA12 LYS 36 HB2 0.41 0.10 -0.18 -0.04 1.87 2.15 1nypA12 LYS 36 HB3 -0.04 -0.22 -0.02 -0.04 1.79 1.46 1nypA12 LYS 36 HG2 -0.11 -0.02 -0.05 -0.04 1.46 1.24 1nypA12 LYS 36 HG3 -0.31 0.01 -0.12 -0.04 1.46 1.00 1nypA12 LYS 36 HD2 -0.03 0.02 0.12 -0.04 1.69 1.76 1nypA12 LYS 36 HD3 0.13 0.09 0.07 -0.04 1.68 1.93 1nypA12 LYS 36 HE2 0.01 0.03 -0.03 -0.04 2.99 2.97 1nypA12 LYS 36 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1nypA12 CYS 37 H -0.09 -0.31 0.08 -0.55 8.50 7.63 1nypA12 CYS 37 HA -0.11 0.32 0.82 -0.75 4.58 4.86 1nypA12 CYS 37 HB2 0.01 0.10 0.06 -0.04 2.97 3.11 1nypA12 CYS 37 HB3 -0.27 0.03 -0.11 -0.04 2.97 2.57 1nypA12 GLU 38 H -0.11 -0.12 0.07 -0.55 8.60 7.89 1nypA12 GLU 38 HA -0.14 0.12 0.26 -0.75 4.29 3.78 1nypA12 GLU 38 HB2 -0.06 0.27 0.01 -0.04 2.09 2.27 1nypA12 GLU 38 HB3 -0.07 -0.00 0.16 -0.04 1.99 2.04 1nypA12 GLU 38 HG2 -0.08 -0.11 -0.31 -0.04 2.34 1.79 1nypA12 GLU 38 HG3 -0.06 0.04 -0.15 -0.04 2.34 2.13 1nypA12 LYS 39 H -0.17 -0.19 -0.01 -0.55 8.42 7.49 1nypA12 LYS 39 HA -0.17 0.34 0.83 -0.75 4.32 4.56 1nypA12 LYS 39 HB2 -0.08 -0.01 -0.02 -0.04 1.87 1.72 1nypA12 LYS 39 HB3 -0.25 -0.17 0.16 -0.04 1.79 1.48 1nypA12 LYS 39 HG2 -0.17 0.14 0.06 -0.04 1.46 1.45 1nypA12 LYS 39 HG3 -0.12 -0.03 0.01 -0.04 1.46 1.28 1nypA12 LYS 39 HD2 -0.24 -0.16 -0.06 -0.04 1.69 1.19 1nypA12 LYS 39 HD3 -0.44 0.16 -0.46 -0.04 1.68 0.91 1nypA12 LYS 39 HE2 -0.24 0.07 0.00 -0.04 2.99 2.78 1nypA12 LYS 39 HE3 -0.20 -0.05 -0.00 -0.04 2.99 2.70 1nypA12 PRO 40 HA -0.35 0.24 0.39 -0.51 4.44 4.21 1nypA12 PRO 40 HB2 -0.01 -0.12 -0.02 -0.04 2.28 2.09 1nypA12 PRO 40 HB3 -0.00 0.30 -0.08 -0.04 2.02 2.20 1nypA12 PRO 40 HG2 -0.05 -0.04 0.12 -0.04 2.03 2.02 1nypA12 PRO 40 HG3 -0.03 0.13 0.07 -0.04 2.03 2.17 1nypA12 PRO 40 HD2 -0.14 0.04 0.26 -0.04 3.68 3.79 1nypA12 PRO 40 HD3 -0.12 0.49 0.26 -0.04 3.65 4.24 1nypA12 PHE 41 H 0.03 0.48 0.11 -0.55 8.34 8.41 1nypA12 PHE 41 HA 0.13 0.10 0.64 -0.75 4.62 4.73 1nypA12 PHE 41 HB2 0.29 0.09 0.01 -0.04 3.15 3.50 1nypA12 PHE 41 HB3 0.27 -0.09 -0.29 -0.04 3.06 2.90 1nypA12 PHE 41 HD2 0.16 0.17 -0.13 -0.04 7.28 7.44 1nypA12 PHE 41 HE2 -0.20 -0.08 -0.33 -0.04 7.38 6.73 1nypA12 PHE 41 HZ -0.08 -0.18 -0.39 -0.04 7.32 6.63 1nypA12 LEU 42 H 0.19 0.32 -0.45 -0.55 8.37 7.89 1nypA12 LEU 42 HA 0.17 0.14 0.29 -0.75 4.35 4.19 1nypA12 LEU 42 HB2 0.22 -0.05 0.09 -0.04 1.64 1.86 1nypA12 LEU 42 HB3 0.11 0.02 -0.06 -0.04 1.64 1.67 1nypA12 LEU 42 HG 0.08 -0.03 -0.05 -0.04 1.64 1.60 1nypA12 LEU 42 HD13 0.07 0.06 -0.01 -0.04 0.93 1.01 1nypA12 LEU 42 HD23 0.06 0.00 -0.00 -0.04 0.89 0.91 1nypA12 GLY 43 H 0.25 0.02 -0.26 -0.55 8.43 7.89 1nypA12 GLY 43 HA2 0.04 0.24 0.79 -0.51 4.01 4.58 1nypA12 GLY 43 HA3 -0.09 -0.04 0.30 -0.51 4.01 3.67 1nypA12 HIS 44 H 0.41 0.16 -0.34 -0.55 8.41 8.10 1nypA12 HIS 44 HA 0.10 0.23 0.85 -0.75 4.63 5.05 1nypA12 HIS 44 HB2 0.33 0.05 0.06 -0.04 3.26 3.65 1nypA12 HIS 44 HB3 0.17 -0.04 0.18 -0.04 3.20 3.47 1nypA12 HIS 44 HD2 0.08 0.02 -0.01 -0.04 6.97 7.01 1nypA12 HIS 44 HE1 0.04 0.03 -0.02 -0.04 7.75 7.76 1nypA12 ARG 45 H 0.30 0.11 0.17 -0.55 8.46 8.48 1nypA12 ARG 45 HA -0.18 0.22 0.90 -0.75 4.34 4.52 1nypA12 ARG 45 HB2 -0.10 0.06 0.00 -0.04 1.90 1.82 1nypA12 ARG 45 HB3 0.04 -0.07 0.10 -0.04 1.80 1.83 1nypA12 ARG 45 HG2 -0.98 -0.05 -0.30 -0.04 1.67 0.30 1nypA12 ARG 45 HG3 -0.66 -0.01 0.10 -0.04 1.67 1.06 1nypA12 ARG 45 HD2 -0.09 -0.04 -0.01 -0.04 3.22 3.04 1nypA12 ARG 45 HD3 -0.35 0.02 -0.01 -0.04 3.22 2.85 1nypA12 HIS 46 H -1.17 0.20 0.14 -0.55 8.41 7.03 1nypA12 HIS 46 HA -0.50 0.12 0.84 -0.75 4.63 4.34 1nypA12 HIS 46 HB2 -0.83 -0.05 -0.06 -0.04 3.26 2.28 1nypA12 HIS 46 HB3 -3.03 0.04 -0.15 -0.04 3.20 0.01 1nypA12 HIS 46 HD2 -0.14 -0.05 -0.29 -0.04 6.97 6.44 1nypA12 HIS 46 HE1 -0.12 0.06 -0.02 -0.04 7.75 7.63 1nypA12 TYR 47 H 0.20 0.22 0.18 -0.55 8.29 8.35 1nypA12 TYR 47 HA -0.17 0.16 0.89 -0.75 4.56 4.70 1nypA12 TYR 47 HB2 0.08 0.21 0.09 -0.04 3.06 3.39 1nypA12 TYR 47 HB3 -0.29 0.01 0.04 -0.04 2.98 2.70 1nypA12 TYR 47 HD2 0.15 0.06 -0.05 -0.04 7.15 7.26 1nypA12 TYR 47 HE2 0.10 0.09 -0.04 -0.04 6.85 6.96 1nypA12 GLU 48 H -0.23 0.18 0.15 -0.55 8.60 8.16 1nypA12 GLU 48 HA -0.00 0.26 0.88 -0.75 4.29 4.68 1nypA12 GLU 48 HB2 -0.07 0.03 0.07 -0.04 2.09 2.08 1nypA12 GLU 48 HB3 -0.02 -0.07 -0.08 -0.04 1.99 1.79 1nypA12 GLU 48 HG2 0.03 -0.01 -0.22 -0.04 2.34 2.10 1nypA12 GLU 48 HG3 0.07 -0.04 -0.32 -0.04 2.34 2.01 1nypA12 ARG 49 H 0.12 0.70 0.32 -0.55 8.46 9.05 1nypA12 ARG 49 HA 0.01 0.07 0.69 -0.75 4.34 4.37 1nypA12 ARG 49 HB2 0.23 0.04 -0.21 -0.04 1.90 1.91 1nypA12 ARG 49 HB3 0.19 0.04 -0.04 -0.04 1.80 1.95 1nypA12 ARG 49 HG2 -0.06 -0.07 -0.05 -0.04 1.67 1.45 1nypA12 ARG 49 HG3 0.16 0.02 -0.07 -0.04 1.67 1.74 1nypA12 ARG 49 HD2 -0.12 0.02 -0.13 -0.04 3.22 2.96 1nypA12 ARG 49 HD3 0.13 -0.02 -0.29 -0.04 3.22 3.00 1nypA12 LYS 50 H -0.02 0.20 0.12 -0.55 8.42 8.16 1nypA12 LYS 50 HA -0.00 0.04 0.33 -0.75 4.32 3.93 1nypA12 LYS 50 HB2 0.09 0.13 -0.35 -0.04 1.87 1.70 1nypA12 LYS 50 HB3 0.06 0.04 0.21 -0.04 1.79 2.05 1nypA12 LYS 50 HG2 -0.10 -0.06 0.02 -0.04 1.46 1.28 1nypA12 LYS 50 HG3 0.02 0.05 -0.04 -0.04 1.46 1.45 1nypA12 LYS 50 HD2 0.02 0.03 0.05 -0.04 1.69 1.75 1nypA12 LYS 50 HD3 -0.01 -0.02 0.07 -0.04 1.68 1.68 1nypA12 LYS 50 HE2 -0.01 0.00 0.02 -0.04 2.99 2.96 1nypA12 LYS 50 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.87 1nypA12 GLY 51 H 0.03 -0.07 -0.54 -0.55 8.43 7.30 1nypA12 GLY 51 HA2 0.04 -0.09 0.22 -0.51 4.01 3.67 1nypA12 GLY 51 HA3 0.04 0.18 0.57 -0.51 4.01 4.29 1nypA12 LEU 52 H 0.09 0.02 -0.13 -0.55 8.37 7.79 1nypA12 LEU 52 HA -0.08 0.12 0.79 -0.75 4.35 4.42 1nypA12 LEU 52 HB2 0.28 0.21 0.03 -0.04 1.64 2.13 1nypA12 LEU 52 HB3 -0.15 -0.00 0.05 -0.04 1.64 1.49 1nypA12 LEU 52 HG 0.05 0.13 -0.45 -0.04 1.64 1.33 1nypA12 LEU 52 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 1nypA12 LEU 52 HD23 -0.07 -0.00 0.14 -0.04 0.89 0.91 1nypA12 ALA 53 H -0.32 0.18 0.14 -0.55 8.40 7.86 1nypA12 ALA 53 HA -0.08 0.20 0.66 -0.75 4.34 4.36 1nypA12 ALA 53 HB3 -0.50 0.02 -0.01 -0.04 1.41 0.87 1nypA12 TYR 54 H 0.14 0.80 0.46 -0.55 8.29 9.14 1nypA12 TYR 54 HA 0.16 -0.21 0.75 -0.75 4.56 4.50 1nypA12 TYR 54 HB2 0.20 0.09 -0.12 -0.04 3.06 3.18 1nypA12 TYR 54 HB3 0.27 -0.13 -0.14 -0.04 2.98 2.94 1nypA12 TYR 54 HD2 0.10 -0.08 -0.29 -0.04 7.15 6.84 1nypA12 TYR 54 HE2 0.05 0.11 -0.16 -0.04 6.85 6.80 1nypA12 CYS 55 H 0.37 0.02 0.18 -0.55 8.50 8.52 1nypA12 CYS 55 HA 0.56 0.21 0.45 -0.75 4.58 5.05 1nypA12 CYS 55 HB2 -0.06 -0.18 0.15 -0.04 2.97 2.84 1nypA12 CYS 55 HB3 -0.02 0.00 0.23 -0.04 2.97 3.14 1nypA12 GLU 56 H -0.09 0.21 0.19 -0.55 8.60 8.37 1nypA12 GLU 56 HA -2.04 0.16 0.39 -0.75 4.29 2.04 1nypA12 GLU 56 HB2 -0.28 0.07 0.12 -0.04 2.09 1.95 1nypA12 GLU 56 HB3 -0.22 -0.03 0.07 -0.04 1.99 1.77 1nypA12 GLU 56 HG2 -0.19 0.01 -0.13 -0.04 2.34 1.99 1nypA12 GLU 56 HG3 -0.43 0.03 0.06 -0.04 2.34 1.95 1nypA12 THR 57 H -0.24 0.01 -0.15 -0.55 8.28 7.35 1nypA12 THR 57 HA -0.15 0.23 0.58 -0.75 4.39 4.30 1nypA12 THR 57 HB -0.37 -0.08 0.06 -0.04 4.32 3.89 1nypA12 THR 57 HG23 -0.11 0.04 -0.12 -0.04 1.22 0.98 1nypA12 HIS 58 H -0.26 -0.04 -0.17 -0.55 8.41 7.39 1nypA12 HIS 58 HA 0.02 0.19 0.37 -0.75 4.63 4.46 1nypA12 HIS 58 HB2 0.22 -0.25 0.10 -0.04 3.26 3.30 1nypA12 HIS 58 HB3 0.23 0.14 -0.03 -0.04 3.20 3.50 1nypA12 HIS 58 HD2 0.02 0.10 -0.12 -0.04 6.97 6.93 1nypA12 HIS 58 HE1 -0.01 0.07 -0.02 -0.04 7.75 7.74 1nypA12 TYR 59 H 0.25 0.37 -0.43 -0.55 8.29 7.93 1nypA12 TYR 59 HA -0.07 0.06 0.19 -0.75 4.56 3.99 1nypA12 TYR 59 HB2 0.25 0.06 -0.07 -0.04 3.06 3.26 1nypA12 TYR 59 HB3 -0.07 0.05 0.00 -0.04 2.98 2.92 1nypA12 TYR 59 HD2 0.07 0.02 -0.08 -0.04 7.15 7.12 1nypA12 TYR 59 HE2 0.07 0.01 -0.03 -0.04 6.85 6.87 1nypA12 ASN 60 H -0.09 0.27 -0.49 -0.55 8.53 7.67 1nypA12 ASN 60 HA -0.43 -0.05 0.01 -0.75 4.76 3.53 1nypA12 ASN 60 HB2 -0.14 0.05 0.15 -0.04 2.88 2.89 1nypA12 ASN 60 HB3 -0.14 0.04 -0.08 -0.04 2.79 2.57 1nypA12 ASN 60 HD21 -0.16 0.67 0.25 -0.04 7.03 7.75 1nypA12 ASN 60 HD22 -0.02 -0.08 0.06 -0.04 7.74 7.66 1nypA12 GLN 61 H -0.07 0.90 -0.18 -0.55 8.47 8.58 1nypA12 GLN 61 HA -0.08 -0.01 0.30 -0.75 4.36 3.81 1nypA12 GLN 61 HB2 0.02 0.02 0.03 -0.04 2.15 2.19 1nypA12 GLN 61 HB3 0.05 -0.02 0.05 -0.04 2.02 2.05 1nypA12 GLN 61 HG2 -0.03 0.04 -0.03 -0.04 2.40 2.33 1nypA12 GLN 61 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.34 1nypA12 GLN 61 HE21 0.02 0.01 -0.05 -0.04 6.97 6.91 1nypA12 GLN 61 HE22 0.07 -0.03 -0.05 -0.04 7.69 7.64 1nypA12 LEU 62 H -0.09 0.53 -0.66 -0.55 8.37 7.61 1nypA12 LEU 62 HA -0.20 0.00 0.51 -0.75 4.35 3.91 1nypA12 LEU 62 HB2 -0.17 0.10 0.15 -0.04 1.64 1.68 1nypA12 LEU 62 HB3 0.00 -0.10 -0.06 -0.04 1.64 1.44 1nypA12 LEU 62 HG -0.12 0.01 -0.01 -0.04 1.64 1.47 1nypA12 LEU 62 HD13 -0.03 -0.08 -0.16 -0.04 0.93 0.62 1nypA12 LEU 62 HD23 -0.68 -0.02 -0.09 -0.04 0.89 0.06 1nypA12 PHE 63 H -0.19 0.48 -0.05 -0.55 8.34 8.02 1nypA12 PHE 63 HA -0.14 0.11 0.60 -0.75 4.62 4.44 1nypA12 PHE 63 HB2 -0.21 -0.01 -0.01 -0.04 3.15 2.88 1nypA12 PHE 63 HB3 -0.15 -0.22 0.11 -0.04 3.06 2.76 1nypA12 PHE 63 HD2 -0.07 -0.11 -0.14 -0.04 7.28 6.92 1nypA12 PHE 63 HE2 -0.03 -0.04 0.01 -0.04 7.38 7.28 1nypA12 PHE 63 HZ -0.01 -0.04 0.03 -0.04 7.32 7.25 1nypA12 GLY 64 H -0.65 0.17 0.02 -0.55 8.43 7.42 1nypA12 GLY 64 HA2 -0.55 -0.03 0.26 -0.51 4.01 3.18 1nypA12 GLY 64 HA3 -0.23 0.18 0.61 -0.51 4.01 4.07 1nypA12 ASP 65 H 0.01 0.02 -0.52 -0.55 8.40 7.36 1nypA12 ASP 65 HA 0.06 0.03 0.25 -0.75 4.63 4.22 1nypA12 ASP 65 HB2 0.07 -0.09 -0.09 -0.04 2.71 2.56 1nypA12 ASP 65 HB3 0.05 0.17 0.03 -0.04 2.70 2.91 1nypA12 VAL 66 H 0.00 0.09 -0.24 -0.55 8.24 7.54 1nypA12 VAL 66 HA -0.01 0.18 0.30 -0.75 4.13 3.84 1nypA12 VAL 66 HB -0.03 0.06 -0.03 -0.04 2.12 2.08 1nypA12 VAL 66 HG13 -0.02 -0.00 0.01 -0.04 0.97 0.92 1nypA12 VAL 66 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.91