============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 6 1.000 1.134 -27.783 2.042 -99.200 -91.000 PHE 16 1.000 1.140 -3.758 2.862 -99.200 -91.000 HIS 23 0.900 0.197 -5.154 -9.278 -99.200 -91.000 TRP 37 1.040 -7.674 16.553 9.411 -99.200 -91.000 TRP6 37 1.020 -7.961 16.667 11.745 -99.200 -91.000 HIS 44 0.900 0.719 20.730 1.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aafA7 MET 1 HA -0.03 -0.05 0.19 -0.75 4.52 3.88 1aafA7 MET 1 HB2 -0.04 0.00 0.06 -0.04 2.15 2.13 1aafA7 MET 1 HB3 -0.03 0.03 0.14 -0.04 2.03 2.14 1aafA7 MET 1 HG2 -0.02 -0.02 0.03 -0.04 2.63 2.57 1aafA7 MET 1 HG3 -0.02 0.00 0.02 -0.04 2.56 2.52 1aafA7 MET 1 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.05 1aafA7 GLN 2 H -0.02 0.09 0.07 -0.55 8.47 8.06 1aafA7 GLN 2 HA -0.01 -0.05 0.41 -0.75 4.36 3.95 1aafA7 GLN 2 HB2 -0.01 -0.06 -0.06 -0.04 2.15 1.98 1aafA7 GLN 2 HB3 -0.01 0.23 0.21 -0.04 2.02 2.40 1aafA7 GLN 2 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 1aafA7 GLN 2 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 1aafA7 GLN 2 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 1aafA7 GLN 2 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1aafA7 ARG 3 H -0.02 0.06 0.05 -0.55 8.46 8.00 1aafA7 ARG 3 HA -0.01 -0.01 0.16 -0.75 4.34 3.73 1aafA7 ARG 3 HB2 -0.01 -0.09 -0.27 -0.04 1.90 1.49 1aafA7 ARG 3 HB3 -0.01 0.18 0.03 -0.04 1.80 1.96 1aafA7 ARG 3 HG2 0.00 0.00 0.09 -0.04 1.67 1.72 1aafA7 ARG 3 HG3 0.00 -0.04 0.01 -0.04 1.67 1.61 1aafA7 ARG 3 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 1aafA7 ARG 3 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 1aafA7 GLY 4 H -0.03 0.04 -0.56 -0.55 8.43 7.33 1aafA7 GLY 4 HA2 -0.03 0.04 0.55 -0.51 4.01 4.06 1aafA7 GLY 4 HA3 -0.05 0.09 0.22 -0.51 4.01 3.75 1aafA7 ASN 5 H -0.03 0.14 0.15 -0.55 8.53 8.24 1aafA7 ASN 5 HA -0.07 0.14 0.77 -0.75 4.76 4.84 1aafA7 ASN 5 HB2 0.02 0.08 0.09 -0.04 2.88 3.03 1aafA7 ASN 5 HB3 0.07 -0.00 0.12 -0.04 2.79 2.93 1aafA7 ASN 5 HD21 0.01 0.09 -0.30 -0.04 7.03 6.79 1aafA7 ASN 5 HD22 0.04 -0.05 -0.07 -0.04 7.74 7.62 1aafA7 PHE 6 H 0.22 0.06 0.12 -0.55 8.34 8.18 1aafA7 PHE 6 HA -0.00 0.15 0.48 -0.75 4.62 4.50 1aafA7 PHE 6 HB2 -0.00 0.05 0.07 -0.04 3.15 3.23 1aafA7 PHE 6 HB3 -0.00 -0.25 0.20 -0.04 3.06 2.96 1aafA7 PHE 6 HD2 -0.00 -0.03 0.06 -0.04 7.28 7.26 1aafA7 PHE 6 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.35 1aafA7 PHE 6 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 1aafA7 ARG 7 H 0.21 -0.01 0.19 -0.55 8.46 8.30 1aafA7 ARG 7 HA 0.06 0.28 0.92 -0.75 4.34 4.83 1aafA7 ARG 7 HB2 0.05 0.01 0.01 -0.04 1.90 1.92 1aafA7 ARG 7 HB3 0.05 -0.03 -0.08 -0.04 1.80 1.70 1aafA7 ARG 7 HG2 0.03 0.05 0.11 -0.04 1.67 1.82 1aafA7 ARG 7 HG3 0.02 0.01 0.00 -0.04 1.67 1.66 1aafA7 ARG 7 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 1aafA7 ARG 7 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1aafA7 ASN 8 H 0.12 -0.17 0.18 -0.55 8.53 8.10 1aafA7 ASN 8 HA 0.03 0.25 0.82 -0.75 4.76 5.10 1aafA7 ASN 8 HB2 0.04 -0.16 0.11 -0.04 2.88 2.82 1aafA7 ASN 8 HB3 0.02 0.15 -0.04 -0.04 2.79 2.87 1aafA7 ASN 8 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 1aafA7 ASN 8 HD22 0.02 -0.02 0.00 -0.04 7.74 7.70 1aafA7 GLN 9 H 0.01 -0.04 0.16 -0.55 8.47 8.06 1aafA7 GLN 9 HA -0.09 -0.00 0.30 -0.75 4.36 3.82 1aafA7 GLN 9 HB2 -0.19 -0.11 0.10 -0.04 2.15 1.91 1aafA7 GLN 9 HB3 -0.21 -0.09 -0.09 -0.04 2.02 1.59 1aafA7 GLN 9 HG2 -0.01 0.00 -0.62 -0.04 2.40 1.73 1aafA7 GLN 9 HG3 -0.05 0.14 -0.22 -0.04 2.39 2.22 1aafA7 GLN 9 HE21 -0.28 -0.08 -0.06 -0.04 6.97 6.51 1aafA7 GLN 9 HE22 -0.10 0.03 -0.03 -0.04 7.69 7.54 1aafA7 ARG 10 H -0.09 -0.01 0.06 -0.55 8.46 7.86 1aafA7 ARG 10 HA -0.04 -0.08 0.43 -0.75 4.34 3.89 1aafA7 ARG 10 HB2 -0.03 0.00 -0.09 -0.04 1.90 1.75 1aafA7 ARG 10 HB3 -0.02 0.16 0.35 -0.04 1.80 2.26 1aafA7 ARG 10 HG2 -0.01 0.01 0.03 -0.04 1.67 1.65 1aafA7 ARG 10 HG3 -0.02 0.04 0.04 -0.04 1.67 1.69 1aafA7 ARG 10 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 1aafA7 ARG 10 HD3 -0.03 -0.09 0.13 -0.04 3.22 3.18 1aafA7 LYS 11 H -0.03 0.10 0.14 -0.55 8.42 8.07 1aafA7 LYS 11 HA -0.02 0.24 0.71 -0.75 4.32 4.49 1aafA7 LYS 11 HB2 -0.04 -0.03 -0.11 -0.04 1.87 1.64 1aafA7 LYS 11 HB3 -0.03 0.03 0.12 -0.04 1.79 1.87 1aafA7 LYS 11 HG2 -0.03 0.03 0.07 -0.04 1.46 1.49 1aafA7 LYS 11 HG3 -0.02 -0.00 0.15 -0.04 1.46 1.54 1aafA7 LYS 11 HD2 -0.04 -0.06 -0.10 -0.04 1.69 1.44 1aafA7 LYS 11 HD3 -0.03 0.01 -0.00 -0.04 1.68 1.62 1aafA7 LYS 11 HE2 -0.02 0.23 0.06 -0.04 2.99 3.21 1aafA7 LYS 11 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.85 1aafA7 ILE 12 H -0.02 0.17 0.13 -0.55 8.25 7.98 1aafA7 ILE 12 HA -0.01 0.04 0.21 -0.75 4.18 3.66 1aafA7 ILE 12 HB -0.01 0.17 -0.26 -0.04 1.89 1.74 1aafA7 ILE 12 HG12 -0.01 0.03 -0.04 -0.04 1.49 1.43 1aafA7 ILE 12 HG13 -0.02 -0.00 0.01 -0.04 1.21 1.16 1aafA7 ILE 12 HG23 -0.00 -0.01 0.04 -0.04 0.93 0.92 1aafA7 ILE 12 HD13 -0.02 0.02 -0.17 -0.04 0.88 0.68 1aafA7 ILE 13 H -0.02 -0.02 -0.63 -0.55 8.25 7.03 1aafA7 ILE 13 HA -0.03 0.09 0.13 -0.75 4.18 3.63 1aafA7 ILE 13 HB -0.02 -0.09 0.06 -0.04 1.89 1.80 1aafA7 ILE 13 HG12 -0.01 -0.07 -0.17 -0.04 1.49 1.19 1aafA7 ILE 13 HG13 -0.01 0.02 -0.13 -0.04 1.21 1.05 1aafA7 ILE 13 HG23 -0.01 0.03 -0.23 -0.04 0.93 0.68 1aafA7 ILE 13 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 1aafA7 LYS 14 H -0.04 -0.01 0.16 -0.55 8.42 7.98 1aafA7 LYS 14 HA -0.06 -0.00 0.46 -0.75 4.32 3.97 1aafA7 LYS 14 HB2 -0.00 0.11 -0.11 -0.04 1.87 1.82 1aafA7 LYS 14 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.67 1aafA7 LYS 14 HG2 -0.00 -0.18 -0.61 -0.04 1.46 0.63 1aafA7 LYS 14 HG3 0.02 0.11 -0.02 -0.04 1.46 1.53 1aafA7 LYS 14 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.57 1aafA7 LYS 14 HD3 0.04 0.02 -0.07 -0.04 1.68 1.62 1aafA7 LYS 14 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 1aafA7 LYS 14 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.82 1aafA7 CYS 15 H -0.16 0.46 0.28 -0.55 8.50 8.53 1aafA7 CYS 15 HA -0.05 -0.08 0.45 -0.75 4.58 4.15 1aafA7 CYS 15 HB2 -0.67 0.20 -0.08 -0.04 2.97 2.38 1aafA7 CYS 15 HB3 -0.24 0.04 0.03 -0.04 2.97 2.76 1aafA7 PHE 16 H 0.14 0.04 0.26 -0.55 8.34 8.23 1aafA7 PHE 16 HA -0.02 0.18 0.26 -0.75 4.62 4.28 1aafA7 PHE 16 HB2 -0.02 0.08 0.14 -0.04 3.15 3.30 1aafA7 PHE 16 HB3 -0.01 -0.10 0.02 -0.04 3.06 2.93 1aafA7 PHE 16 HD2 -0.01 -0.01 -0.06 -0.04 7.28 7.16 1aafA7 PHE 16 HE2 -0.01 0.00 0.01 -0.04 7.38 7.34 1aafA7 PHE 16 HZ -0.01 -0.00 0.01 -0.04 7.32 7.28 1aafA7 ASN 17 H 0.06 -0.10 -0.34 -0.55 8.53 7.61 1aafA7 ASN 17 HA -0.04 0.23 0.52 -0.75 4.76 4.72 1aafA7 ASN 17 HB2 0.12 -0.09 0.05 -0.04 2.88 2.92 1aafA7 ASN 17 HB3 0.08 -0.08 0.09 -0.04 2.79 2.84 1aafA7 ASN 17 HD21 0.04 -0.07 -0.27 -0.04 7.03 6.70 1aafA7 ASN 17 HD22 0.03 0.09 -0.15 -0.04 7.74 7.66 1aafA7 CYS 18 H 0.03 -0.07 -0.03 -0.55 8.50 7.88 1aafA7 CYS 18 HA -0.02 0.28 0.79 -0.75 4.58 4.87 1aafA7 CYS 18 HB2 0.04 0.05 0.03 -0.04 2.97 3.05 1aafA7 CYS 18 HB3 0.06 0.03 0.01 -0.04 2.97 3.02 1aafA7 GLY 19 H -0.06 -0.03 -0.22 -0.55 8.43 7.58 1aafA7 GLY 19 HA2 -0.09 0.11 0.27 -0.51 4.01 3.79 1aafA7 GLY 19 HA3 -0.07 0.14 0.44 -0.51 4.01 4.01 1aafA7 LYS 20 H -0.01 0.04 -0.56 -0.55 8.42 7.33 1aafA7 LYS 20 HA -0.02 0.11 0.39 -0.75 4.32 4.05 1aafA7 LYS 20 HB2 0.08 -0.06 0.01 -0.04 1.87 1.85 1aafA7 LYS 20 HB3 0.05 0.05 0.04 -0.04 1.79 1.89 1aafA7 LYS 20 HG2 0.01 0.04 -0.00 -0.04 1.46 1.46 1aafA7 LYS 20 HG3 0.03 0.03 -0.01 -0.04 1.46 1.47 1aafA7 LYS 20 HD2 0.03 0.02 0.06 -0.04 1.69 1.75 1aafA7 LYS 20 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 1aafA7 LYS 20 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 1aafA7 LYS 20 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1aafA7 GLU 21 H -0.01 0.19 0.18 -0.55 8.60 8.41 1aafA7 GLU 21 HA -0.08 -0.03 0.98 -0.75 4.29 4.41 1aafA7 GLU 21 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 1aafA7 GLU 21 HB3 -0.02 0.08 0.09 -0.04 1.99 2.09 1aafA7 GLU 21 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.28 1aafA7 GLU 21 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1aafA7 GLY 22 H -0.09 0.03 0.24 -0.55 8.43 8.07 1aafA7 GLY 22 HA2 -0.00 0.03 0.23 -0.51 4.01 3.76 1aafA7 GLY 22 HA3 0.03 0.24 0.91 -0.51 4.01 4.69 1aafA7 HIS 23 H -0.23 0.06 0.20 -0.55 8.41 7.90 1aafA7 HIS 23 HA 0.01 0.11 0.27 -0.75 4.63 4.27 1aafA7 HIS 23 HB2 0.01 -0.04 0.18 -0.04 3.26 3.37 1aafA7 HIS 23 HB3 0.00 0.24 0.06 -0.04 3.20 3.46 1aafA7 HIS 23 HD2 0.01 0.29 -0.31 -0.04 6.97 6.92 1aafA7 HIS 23 HE1 -0.00 -0.00 -0.18 -0.04 7.75 7.52 1aafA7 ILE 24 H 0.14 0.20 0.10 -0.55 8.25 8.14 1aafA7 ILE 24 HA -0.02 0.23 0.86 -0.75 4.18 4.50 1aafA7 ILE 24 HB 0.03 -0.09 0.10 -0.04 1.89 1.88 1aafA7 ILE 24 HG12 0.04 0.11 0.00 -0.04 1.49 1.60 1aafA7 ILE 24 HG13 0.08 -0.09 -0.05 -0.04 1.21 1.10 1aafA7 ILE 24 HG23 0.01 0.02 -0.13 -0.04 0.93 0.78 1aafA7 ILE 24 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 1aafA7 ALA 25 H 0.05 0.24 0.15 -0.55 8.40 8.30 1aafA7 ALA 25 HA 0.12 0.09 0.10 -0.75 4.34 3.89 1aafA7 ALA 25 HB3 0.10 -0.01 0.14 -0.04 1.41 1.61 1aafA7 LYS 26 H 0.05 0.07 -0.04 -0.55 8.42 7.95 1aafA7 LYS 26 HA 0.03 0.13 0.35 -0.75 4.32 4.07 1aafA7 LYS 26 HB2 0.02 -0.06 0.08 -0.04 1.87 1.87 1aafA7 LYS 26 HB3 0.03 0.04 -0.20 -0.04 1.79 1.62 1aafA7 LYS 26 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1aafA7 LYS 26 HG3 0.02 0.06 0.09 -0.04 1.46 1.59 1aafA7 LYS 26 HD2 0.02 0.04 0.03 -0.04 1.69 1.74 1aafA7 LYS 26 HD3 0.02 -0.07 0.03 -0.04 1.68 1.61 1aafA7 LYS 26 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1aafA7 LYS 26 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 1aafA7 ASN 27 H 0.08 0.09 -0.86 -0.55 8.53 7.29 1aafA7 ASN 27 HA 0.02 0.25 0.83 -0.75 4.76 5.11 1aafA7 ASN 27 HB2 0.04 -0.06 -0.05 -0.04 2.88 2.77 1aafA7 ASN 27 HB3 0.08 -0.07 0.10 -0.04 2.79 2.86 1aafA7 ASN 27 HD21 0.03 -0.05 0.02 -0.04 7.03 6.99 1aafA7 ASN 27 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1aafA7 CYS 28 H 0.06 0.36 -0.34 -0.55 8.50 8.04 1aafA7 CYS 28 HA -0.05 0.08 0.70 -0.75 4.58 4.56 1aafA7 CYS 28 HB2 0.17 -0.05 0.02 -0.04 2.97 3.07 1aafA7 CYS 28 HB3 0.07 0.17 0.22 -0.04 2.97 3.39 1aafA7 ARG 29 H -0.09 0.14 0.16 -0.55 8.46 8.11 1aafA7 ARG 29 HA -0.01 0.24 0.69 -0.75 4.34 4.50 1aafA7 ARG 29 HB2 -0.04 0.02 0.05 -0.04 1.90 1.88 1aafA7 ARG 29 HB3 -0.05 -0.03 0.15 -0.04 1.80 1.83 1aafA7 ARG 29 HG2 -0.02 0.05 0.07 -0.04 1.67 1.73 1aafA7 ARG 29 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.63 1aafA7 ARG 29 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 1aafA7 ARG 29 HD3 -0.03 -0.02 0.11 -0.04 3.22 3.24 1aafA7 ALA 30 H -0.01 -0.13 -0.43 -0.55 8.40 7.29 1aafA7 ALA 30 HA -0.01 0.09 0.08 -0.75 4.34 3.74 1aafA7 ALA 30 HB3 0.02 0.02 -0.08 -0.04 1.41 1.32 1aafA7 PRO 31 HA 0.00 0.12 0.76 -0.51 4.44 4.81 1aafA7 PRO 31 HB2 0.00 -0.00 -0.03 -0.04 2.28 2.20 1aafA7 PRO 31 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1aafA7 PRO 31 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 1aafA7 PRO 31 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 1aafA7 PRO 31 HD2 -0.00 0.06 0.21 -0.04 3.68 3.90 1aafA7 PRO 31 HD3 -0.01 0.18 0.22 -0.04 3.65 4.00 1aafA7 ARG 32 H 0.00 0.23 0.05 -0.55 8.46 8.20 1aafA7 ARG 32 HA -0.00 0.05 0.52 -0.75 4.34 4.15 1aafA7 ARG 32 HB2 -0.01 0.03 0.08 -0.04 1.90 1.96 1aafA7 ARG 32 HB3 -0.01 0.12 -0.10 -0.04 1.80 1.78 1aafA7 ARG 32 HG2 0.01 0.01 -0.10 -0.04 1.67 1.54 1aafA7 ARG 32 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 1aafA7 ARG 32 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 1aafA7 ARG 32 HD3 0.01 0.03 -0.20 -0.04 3.22 3.01 1aafA7 LYS 33 H -0.00 0.18 0.13 -0.55 8.42 8.17 1aafA7 LYS 33 HA 0.01 0.14 0.59 -0.75 4.32 4.31 1aafA7 LYS 33 HB2 0.01 0.00 0.18 -0.04 1.87 2.02 1aafA7 LYS 33 HB3 0.01 0.02 -0.12 -0.04 1.79 1.66 1aafA7 LYS 33 HG2 -0.00 -0.06 -0.10 -0.04 1.46 1.25 1aafA7 LYS 33 HG3 -0.00 0.01 -0.20 -0.04 1.46 1.23 1aafA7 LYS 33 HD2 -0.00 0.15 -0.03 -0.04 1.69 1.77 1aafA7 LYS 33 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1aafA7 LYS 33 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1aafA7 LYS 33 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 1aafA7 ARG 34 H 0.01 0.29 0.09 -0.55 8.46 8.30 1aafA7 ARG 34 HA 0.00 0.07 0.57 -0.75 4.34 4.22 1aafA7 ARG 34 HB2 0.00 0.11 -0.16 -0.04 1.90 1.81 1aafA7 ARG 34 HB3 0.02 -0.05 -0.05 -0.04 1.80 1.68 1aafA7 ARG 34 HG2 0.02 -0.05 -0.02 -0.04 1.67 1.58 1aafA7 ARG 34 HG3 0.01 -0.11 0.12 -0.04 1.67 1.65 1aafA7 ARG 34 HD2 -0.01 0.08 0.03 -0.04 3.22 3.28 1aafA7 ARG 34 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.14 1aafA7 GLY 35 H 0.01 0.07 0.08 -0.55 8.43 8.05 1aafA7 GLY 35 HA2 -0.02 0.12 0.44 -0.51 4.01 4.04 1aafA7 GLY 35 HA3 0.02 0.02 0.38 -0.51 4.01 3.92 1aafA7 CYS 36 H 0.01 0.60 0.23 -0.55 8.50 8.79 1aafA7 CYS 36 HA 0.12 0.05 0.89 -0.75 4.58 4.88 1aafA7 CYS 36 HB2 -0.07 0.38 -0.21 -0.04 2.97 3.02 1aafA7 CYS 36 HB3 -0.05 -0.11 0.11 -0.04 2.97 2.88 1aafA7 TRP 37 H 0.27 0.21 0.06 -0.55 7.97 7.97 1aafA7 TRP 37 HA 0.00 0.21 0.15 -0.75 4.62 4.23 1aafA7 TRP 37 HB2 0.01 -0.02 0.04 -0.04 3.23 3.21 1aafA7 TRP 37 HB3 0.01 0.02 0.16 -0.04 3.23 3.37 1aafA7 TRP 37 HD1 -0.00 0.00 -0.11 -0.04 7.22 7.07 1aafA7 TRP 37 HE1 -0.00 0.02 -0.02 -0.04 10.20 10.15 1aafA7 TRP 37 HE3 0.01 -0.03 0.06 -0.04 7.59 7.58 1aafA7 TRP 37 HZ2 0.00 0.01 0.00 -0.04 7.44 7.41 1aafA7 TRP 37 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.12 1aafA7 TRP 37 HH2 0.00 0.00 0.01 -0.04 7.19 7.17 1aafA7 LYS 38 H 0.11 -0.07 -0.66 -0.55 8.42 7.24 1aafA7 LYS 38 HA -0.04 0.26 0.77 -0.75 4.32 4.57 1aafA7 LYS 38 HB2 0.08 -0.02 -0.02 -0.04 1.87 1.87 1aafA7 LYS 38 HB3 0.09 -0.17 0.16 -0.04 1.79 1.83 1aafA7 LYS 38 HG2 0.00 0.06 0.07 -0.04 1.46 1.55 1aafA7 LYS 38 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 1aafA7 LYS 38 HD2 0.03 0.03 0.06 -0.04 1.69 1.77 1aafA7 LYS 38 HD3 0.04 -0.04 -0.10 -0.04 1.68 1.53 1aafA7 LYS 38 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 1aafA7 LYS 38 HE3 0.00 -0.11 0.06 -0.04 2.99 2.89 1aafA7 CYS 39 H 0.08 0.00 0.11 -0.55 8.50 8.14 1aafA7 CYS 39 HA -0.01 0.20 0.40 -0.75 4.58 4.41 1aafA7 CYS 39 HB2 0.03 0.04 0.08 -0.04 2.97 3.09 1aafA7 CYS 39 HB3 0.08 0.11 0.11 -0.04 2.97 3.23 1aafA7 GLY 40 H 0.00 0.10 0.04 -0.55 8.43 8.03 1aafA7 GLY 40 HA2 -0.02 0.06 0.32 -0.51 4.01 3.86 1aafA7 GLY 40 HA3 -0.04 0.18 0.74 -0.51 4.01 4.39 1aafA7 LYS 41 H -0.04 -0.03 -0.20 -0.55 8.42 7.60 1aafA7 LYS 41 HA -0.05 0.13 0.41 -0.75 4.32 4.07 1aafA7 LYS 41 HB2 -0.06 0.09 0.08 -0.04 1.87 1.94 1aafA7 LYS 41 HB3 -0.27 -0.09 0.09 -0.04 1.79 1.48 1aafA7 LYS 41 HG2 -0.13 -0.10 0.03 -0.04 1.46 1.22 1aafA7 LYS 41 HG3 -0.06 -0.06 0.14 -0.04 1.46 1.43 1aafA7 LYS 41 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1aafA7 LYS 41 HD3 -0.02 0.06 0.01 -0.04 1.68 1.69 1aafA7 LYS 41 HE2 0.01 0.05 -0.00 -0.04 2.99 3.01 1aafA7 LYS 41 HE3 -0.02 -0.09 0.01 -0.04 2.99 2.85 1aafA7 GLU 42 H -0.06 0.20 0.11 -0.55 8.60 8.31 1aafA7 GLU 42 HA -0.03 0.07 0.84 -0.75 4.29 4.41 1aafA7 GLU 42 HB2 -0.01 0.03 0.18 -0.04 2.09 2.25 1aafA7 GLU 42 HB3 -0.01 0.07 0.07 -0.04 1.99 2.08 1aafA7 GLU 42 HG2 -0.02 -0.03 0.07 -0.04 2.34 2.32 1aafA7 GLU 42 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.26 1aafA7 GLY 43 H -0.19 -0.06 -0.36 -0.55 8.43 7.27 1aafA7 GLY 43 HA2 -0.03 0.21 0.80 -0.51 4.01 4.47 1aafA7 GLY 43 HA3 -0.08 -0.04 0.21 -0.51 4.01 3.60 1aafA7 HIS 44 H -0.50 -0.09 -0.01 -0.55 8.41 7.27 1aafA7 HIS 44 HA 0.02 0.25 0.88 -0.75 4.63 5.02 1aafA7 HIS 44 HB2 0.02 0.01 0.02 -0.04 3.26 3.27 1aafA7 HIS 44 HB3 0.01 0.02 -0.03 -0.04 3.20 3.16 1aafA7 HIS 44 HD2 0.03 0.08 -0.82 -0.04 6.97 6.21 1aafA7 HIS 44 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74 1aafA7 GLN 45 H 0.18 0.13 0.06 -0.55 8.47 8.29 1aafA7 GLN 45 HA 0.13 0.42 0.74 -0.75 4.36 4.89 1aafA7 GLN 45 HB2 0.07 0.07 0.07 -0.04 2.15 2.32 1aafA7 GLN 45 HB3 0.06 -0.18 0.05 -0.04 2.02 1.92 1aafA7 GLN 45 HG2 0.06 0.23 0.03 -0.04 2.40 2.68 1aafA7 GLN 45 HG3 0.04 0.06 -0.04 -0.04 2.39 2.41 1aafA7 GLN 45 HE21 0.03 0.06 -0.01 -0.04 6.97 7.01 1aafA7 GLN 45 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 1aafA7 MET 46 H 0.10 0.26 0.15 -0.55 8.47 8.44 1aafA7 MET 46 HA 0.11 0.06 0.43 -0.75 4.52 4.37 1aafA7 MET 46 HB2 0.08 0.02 0.18 -0.04 2.15 2.39 1aafA7 MET 46 HB3 0.07 0.09 0.08 -0.04 2.03 2.24 1aafA7 MET 46 HG2 0.13 -0.08 0.02 -0.04 2.63 2.66 1aafA7 MET 46 HG3 0.14 0.00 0.14 -0.04 2.56 2.80 1aafA7 MET 46 HE3 0.10 0.02 -0.03 -0.04 2.10 2.15 1aafA7 LYS 47 H 0.05 0.09 -0.06 -0.55 8.42 7.94 1aafA7 LYS 47 HA 0.01 0.13 0.30 -0.75 4.32 4.00 1aafA7 LYS 47 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 1aafA7 LYS 47 HB3 0.01 0.08 -0.04 -0.04 1.79 1.80 1aafA7 LYS 47 HG2 0.02 0.05 0.03 -0.04 1.46 1.51 1aafA7 LYS 47 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 1aafA7 LYS 47 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1aafA7 LYS 47 HD3 0.01 0.03 0.00 -0.04 1.68 1.69 1aafA7 LYS 47 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 1aafA7 LYS 47 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1aafA7 ASP 48 H 0.02 -0.05 -0.90 -0.55 8.40 6.93 1aafA7 ASP 48 HA -0.04 0.26 0.71 -0.75 4.63 4.81 1aafA7 ASP 48 HB2 0.02 -0.08 -0.00 -0.04 2.71 2.61 1aafA7 ASP 48 HB3 0.03 -0.11 0.17 -0.04 2.70 2.75 1aafA7 CYS 49 H -0.08 0.39 -0.53 -0.55 8.50 7.74 1aafA7 CYS 49 HA -1.10 -0.06 0.33 -0.75 4.58 2.99 1aafA7 CYS 49 HB2 -0.01 -0.05 0.20 -0.04 2.97 3.06 1aafA7 CYS 49 HB3 -0.07 0.07 0.14 -0.04 2.97 3.07 1aafA7 THR 50 H -0.58 0.12 0.18 -0.55 8.28 7.45 1aafA7 THR 50 HA -0.10 0.21 0.74 -0.75 4.39 4.49 1aafA7 THR 50 HB -0.09 0.08 0.07 -0.04 4.32 4.34 1aafA7 THR 50 HG23 -0.04 -0.01 0.04 -0.04 1.22 1.17 1aafA7 GLU 51 H -0.11 0.06 -0.66 -0.55 8.60 7.34 1aafA7 GLU 51 HA -0.01 0.21 0.73 -0.75 4.29 4.47 1aafA7 GLU 51 HB2 0.04 -0.03 -0.21 -0.04 2.09 1.84 1aafA7 GLU 51 HB3 0.05 -0.08 0.16 -0.04 1.99 2.07 1aafA7 GLU 51 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1aafA7 GLU 51 HG3 0.02 -0.01 0.03 -0.04 2.34 2.34 1aafA7 ARG 52 H -0.02 0.24 -0.09 -0.55 8.46 8.03 1aafA7 ARG 52 HA -0.01 0.15 0.75 -0.75 4.34 4.48 1aafA7 ARG 52 HB2 -0.01 0.07 -0.04 -0.04 1.90 1.89 1aafA7 ARG 52 HB3 -0.02 0.01 -0.04 -0.04 1.80 1.71 1aafA7 ARG 52 HG2 -0.03 0.14 -0.05 -0.04 1.67 1.69 1aafA7 ARG 52 HG3 -0.05 -0.14 -0.29 -0.04 1.67 1.16 1aafA7 ARG 52 HD2 -0.02 -0.13 -0.02 -0.04 3.22 3.01 1aafA7 ARG 52 HD3 -0.02 0.04 -0.25 -0.04 3.22 2.95 1aafA7 GLN 53 H -0.01 0.15 0.05 -0.55 8.47 8.12 1aafA7 GLN 53 HA -0.01 0.02 0.48 -0.75 4.36 4.10 1aafA7 GLN 53 HB2 -0.01 -0.02 0.16 -0.04 2.15 2.25 1aafA7 GLN 53 HB3 -0.00 0.06 0.10 -0.04 2.02 2.13 1aafA7 GLN 53 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 1aafA7 GLN 53 HG3 -0.01 0.01 0.00 -0.04 2.39 2.35 1aafA7 GLN 53 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1aafA7 GLN 53 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1aafA7 ALA 54 H -0.01 0.12 0.15 -0.55 8.40 8.11 1aafA7 ALA 54 HA -0.00 0.20 0.78 -0.75 4.34 4.55 1aafA7 ALA 54 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 1aafA7 ASN 55 H -0.01 0.11 0.09 -0.55 8.53 8.18 1aafA7 ASN 55 HA -0.00 0.19 0.45 -0.75 4.76 4.64 1aafA7 ASN 55 HB2 -0.00 0.02 0.07 -0.04 2.88 2.92 1aafA7 ASN 55 HB3 -0.00 0.14 -0.15 -0.04 2.79 2.73 1aafA7 ASN 55 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1aafA7 ASN 55 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.70