============================================================================= 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 -14.102 -8.594 -5.118 -99.200 -91.000 PHE 16 1.000 -9.757 -2.721 2.074 -99.200 -91.000 HIS 23 0.900 -0.895 -10.665 5.991 -99.200 -91.000 TRP 37 1.040 4.542 5.285 -3.921 -99.200 -91.000 TRP6 37 1.020 4.083 3.810 -2.144 -99.200 -91.000 HIS 44 0.900 9.344 14.436 -2.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aafA18 MET 1 HA -0.01 -0.07 0.22 -0.75 4.52 3.90 1aafA18 MET 1 HB2 -0.00 -0.00 0.10 -0.04 2.15 2.21 1aafA18 MET 1 HB3 -0.02 0.01 0.03 -0.04 2.03 2.01 1aafA18 MET 1 HG2 -0.01 -0.00 0.03 -0.04 2.63 2.60 1aafA18 MET 1 HG3 -0.00 -0.00 0.04 -0.04 2.56 2.56 1aafA18 MET 1 HE3 0.02 -0.00 0.02 -0.04 2.10 2.10 1aafA18 GLN 2 H -0.02 0.12 0.05 -0.55 8.47 8.07 1aafA18 GLN 2 HA -0.03 -0.02 0.39 -0.75 4.36 3.95 1aafA18 GLN 2 HB2 -0.05 0.09 -0.26 -0.04 2.15 1.89 1aafA18 GLN 2 HB3 -0.04 0.01 -0.07 -0.04 2.02 1.88 1aafA18 GLN 2 HG2 -0.07 0.00 -0.05 -0.04 2.40 2.25 1aafA18 GLN 2 HG3 -0.05 0.01 -0.01 -0.04 2.39 2.30 1aafA18 GLN 2 HE21 -0.09 0.04 -0.08 -0.04 6.97 6.80 1aafA18 GLN 2 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.52 1aafA18 ARG 3 H -0.02 0.71 0.00 -0.55 8.46 8.60 1aafA18 ARG 3 HA 0.00 -0.03 0.33 -0.75 4.34 3.89 1aafA18 ARG 3 HB2 0.00 0.11 0.17 -0.04 1.90 2.15 1aafA18 ARG 3 HB3 0.02 -0.06 -0.06 -0.04 1.80 1.65 1aafA18 ARG 3 HG2 0.01 0.03 -0.16 -0.04 1.67 1.50 1aafA18 ARG 3 HG3 -0.00 -0.16 -0.83 -0.04 1.67 0.64 1aafA18 ARG 3 HD2 0.00 0.03 -0.10 -0.04 3.22 3.11 1aafA18 ARG 3 HD3 0.01 -0.04 -0.09 -0.04 3.22 3.06 1aafA18 GLY 4 H 0.01 0.22 0.06 -0.55 8.43 8.17 1aafA18 GLY 4 HA2 0.04 0.03 0.43 -0.51 4.01 4.00 1aafA18 GLY 4 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 1aafA18 ASN 5 H 0.20 0.18 -0.13 -0.55 8.53 8.23 1aafA18 ASN 5 HA 0.19 0.09 0.44 -0.75 4.76 4.73 1aafA18 ASN 5 HB2 0.12 -0.06 -0.35 -0.04 2.88 2.55 1aafA18 ASN 5 HB3 0.21 -0.04 0.13 -0.04 2.79 3.05 1aafA18 ASN 5 HD21 0.22 -0.05 0.02 -0.04 7.03 7.18 1aafA18 ASN 5 HD22 0.27 0.01 0.04 -0.04 7.74 8.02 1aafA18 PHE 6 H 0.36 0.25 0.08 -0.55 8.34 8.48 1aafA18 PHE 6 HA 0.07 0.13 0.90 -0.75 4.62 4.96 1aafA18 PHE 6 HB2 0.05 -0.05 -0.05 -0.04 3.15 3.05 1aafA18 PHE 6 HB3 0.05 0.07 -0.16 -0.04 3.06 2.98 1aafA18 PHE 6 HD2 0.03 0.04 -0.13 -0.04 7.28 7.17 1aafA18 PHE 6 HE2 0.01 0.01 -0.02 -0.04 7.38 7.35 1aafA18 PHE 6 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1aafA18 ARG 7 H -0.21 0.12 -0.08 -0.55 8.46 7.73 1aafA18 ARG 7 HA 0.06 0.20 0.77 -0.75 4.34 4.62 1aafA18 ARG 7 HB2 -0.12 -0.03 0.03 -0.04 1.90 1.74 1aafA18 ARG 7 HB3 -0.08 0.02 0.12 -0.04 1.80 1.82 1aafA18 ARG 7 HG2 -0.00 0.03 0.04 -0.04 1.67 1.70 1aafA18 ARG 7 HG3 -0.13 0.01 -0.18 -0.04 1.67 1.33 1aafA18 ARG 7 HD2 -0.22 -0.03 -0.01 -0.04 3.22 2.92 1aafA18 ARG 7 HD3 -0.16 -0.01 0.01 -0.04 3.22 3.01 1aafA18 ASN 8 H -0.13 0.11 0.14 -0.55 8.53 8.10 1aafA18 ASN 8 HA -0.11 -0.00 0.41 -0.75 4.76 4.29 1aafA18 ASN 8 HB2 -0.36 -0.05 -0.02 -0.04 2.88 2.40 1aafA18 ASN 8 HB3 -0.15 0.20 0.04 -0.04 2.79 2.84 1aafA18 ASN 8 HD21 0.00 0.03 0.04 -0.04 7.03 7.06 1aafA18 ASN 8 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.68 1aafA18 GLN 9 H -0.06 0.22 0.18 -0.55 8.47 8.27 1aafA18 GLN 9 HA -0.02 0.09 0.44 -0.75 4.36 4.11 1aafA18 GLN 9 HB2 -0.01 -0.40 0.06 -0.04 2.15 1.76 1aafA18 GLN 9 HB3 -0.00 0.24 0.19 -0.04 2.02 2.41 1aafA18 GLN 9 HG2 -0.00 -0.06 -0.32 -0.04 2.40 1.98 1aafA18 GLN 9 HG3 -0.01 0.16 -1.06 -0.04 2.39 1.45 1aafA18 GLN 9 HE21 -0.02 -0.45 -0.41 -0.04 6.97 6.05 1aafA18 GLN 9 HE22 -0.03 0.03 -0.16 -0.04 7.69 7.49 1aafA18 ARG 10 H -0.01 0.09 0.21 -0.55 8.46 8.19 1aafA18 ARG 10 HA -0.02 0.20 0.64 -0.75 4.34 4.41 1aafA18 ARG 10 HB2 -0.02 -0.04 -0.17 -0.04 1.90 1.63 1aafA18 ARG 10 HB3 -0.01 0.03 0.15 -0.04 1.80 1.92 1aafA18 ARG 10 HG2 -0.02 -0.00 0.06 -0.04 1.67 1.67 1aafA18 ARG 10 HG3 -0.02 0.01 0.15 -0.04 1.67 1.78 1aafA18 ARG 10 HD2 -0.03 -0.01 0.06 -0.04 3.22 3.21 1aafA18 ARG 10 HD3 -0.03 0.18 0.20 -0.04 3.22 3.52 1aafA18 LYS 11 H -0.01 -0.05 0.17 -0.55 8.42 7.98 1aafA18 LYS 11 HA -0.01 0.17 0.59 -0.75 4.32 4.32 1aafA18 LYS 11 HB2 -0.00 -0.09 -0.09 -0.04 1.87 1.64 1aafA18 LYS 11 HB3 -0.00 0.02 0.19 -0.04 1.79 1.95 1aafA18 LYS 11 HG2 -0.00 0.03 0.15 -0.04 1.46 1.59 1aafA18 LYS 11 HG3 -0.01 0.08 -0.21 -0.04 1.46 1.29 1aafA18 LYS 11 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 1aafA18 LYS 11 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 1aafA18 LYS 11 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1aafA18 LYS 11 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.97 1aafA18 ILE 12 H -0.01 0.16 0.12 -0.55 8.25 7.97 1aafA18 ILE 12 HA -0.00 0.23 0.74 -0.75 4.18 4.39 1aafA18 ILE 12 HB 0.00 0.01 -0.09 -0.04 1.89 1.77 1aafA18 ILE 12 HG12 0.00 -0.29 -0.60 -0.04 1.49 0.56 1aafA18 ILE 12 HG13 0.01 0.05 -0.09 -0.04 1.21 1.13 1aafA18 ILE 12 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 1aafA18 ILE 12 HD13 0.00 0.02 -0.01 -0.04 0.88 0.86 1aafA18 ILE 13 H -0.00 0.21 0.05 -0.55 8.25 7.96 1aafA18 ILE 13 HA -0.01 0.08 0.71 -0.75 4.18 4.21 1aafA18 ILE 13 HB -0.01 0.07 -0.37 -0.04 1.89 1.54 1aafA18 ILE 13 HG12 -0.00 -0.08 -0.03 -0.04 1.49 1.34 1aafA18 ILE 13 HG13 -0.01 0.14 -0.14 -0.04 1.21 1.16 1aafA18 ILE 13 HG23 -0.00 -0.00 -0.03 -0.04 0.93 0.85 1aafA18 ILE 13 HD13 -0.02 0.01 0.02 -0.04 0.88 0.85 1aafA18 LYS 14 H 0.01 0.09 0.11 -0.55 8.42 8.07 1aafA18 LYS 14 HA -0.05 0.21 0.76 -0.75 4.32 4.50 1aafA18 LYS 14 HB2 0.00 0.22 0.23 -0.04 1.87 2.28 1aafA18 LYS 14 HB3 0.01 -0.07 0.15 -0.04 1.79 1.84 1aafA18 LYS 14 HG2 0.05 -0.06 0.07 -0.04 1.46 1.48 1aafA18 LYS 14 HG3 0.07 -0.06 -0.10 -0.04 1.46 1.33 1aafA18 LYS 14 HD2 0.14 0.17 0.02 -0.04 1.69 1.99 1aafA18 LYS 14 HD3 0.06 0.18 0.03 -0.04 1.68 1.91 1aafA18 LYS 14 HE2 0.09 -0.03 -0.00 -0.04 2.99 3.01 1aafA18 LYS 14 HE3 0.15 -0.01 -0.05 -0.04 2.99 3.04 1aafA18 CYS 15 H -0.08 0.79 0.34 -0.55 8.50 9.00 1aafA18 CYS 15 HA 0.02 -0.05 0.71 -0.75 4.58 4.51 1aafA18 CYS 15 HB2 -0.40 0.32 -0.28 -0.04 2.97 2.58 1aafA18 CYS 15 HB3 -0.12 -0.06 -0.01 -0.04 2.97 2.73 1aafA18 PHE 16 H 0.20 0.15 0.19 -0.55 8.34 8.33 1aafA18 PHE 16 HA 0.02 0.16 -0.02 -0.75 4.62 4.03 1aafA18 PHE 16 HB2 0.02 -0.03 0.09 -0.04 3.15 3.19 1aafA18 PHE 16 HB3 0.03 0.02 -0.13 -0.04 3.06 2.94 1aafA18 PHE 16 HD2 0.03 0.03 -0.06 -0.04 7.28 7.24 1aafA18 PHE 16 HE2 0.03 -0.06 -0.04 -0.04 7.38 7.27 1aafA18 PHE 16 HZ 0.02 0.02 0.01 -0.04 7.32 7.32 1aafA18 ASN 17 H 0.12 -0.09 -0.38 -0.55 8.53 7.63 1aafA18 ASN 17 HA -0.01 0.24 0.54 -0.75 4.76 4.78 1aafA18 ASN 17 HB2 0.11 -0.06 0.05 -0.04 2.88 2.94 1aafA18 ASN 17 HB3 0.11 -0.14 0.06 -0.04 2.79 2.79 1aafA18 ASN 17 HD21 0.07 -0.14 -0.06 -0.04 7.03 6.86 1aafA18 ASN 17 HD22 0.05 0.14 -0.05 -0.04 7.74 7.84 1aafA18 CYS 18 H 0.09 -0.09 0.00 -0.55 8.50 7.95 1aafA18 CYS 18 HA 0.01 0.30 0.81 -0.75 4.58 4.95 1aafA18 CYS 18 HB2 0.05 0.05 -0.02 -0.04 2.97 3.02 1aafA18 CYS 18 HB3 0.08 0.02 -0.03 -0.04 2.97 3.00 1aafA18 GLY 19 H 0.03 0.08 0.01 -0.55 8.43 8.00 1aafA18 GLY 19 HA2 0.01 0.11 0.27 -0.51 4.01 3.89 1aafA18 GLY 19 HA3 -0.01 0.19 0.64 -0.51 4.01 4.32 1aafA18 LYS 20 H 0.02 0.03 -0.18 -0.55 8.42 7.73 1aafA18 LYS 20 HA -0.01 0.14 0.46 -0.75 4.32 4.15 1aafA18 LYS 20 HB2 0.08 -0.03 0.08 -0.04 1.87 1.96 1aafA18 LYS 20 HB3 0.01 -0.19 0.23 -0.04 1.79 1.79 1aafA18 LYS 20 HG2 0.03 0.08 -0.01 -0.04 1.46 1.52 1aafA18 LYS 20 HG3 0.08 0.03 0.02 -0.04 1.46 1.55 1aafA18 LYS 20 HD2 0.04 -0.04 0.06 -0.04 1.69 1.71 1aafA18 LYS 20 HD3 0.01 0.00 0.07 -0.04 1.68 1.72 1aafA18 LYS 20 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 1aafA18 LYS 20 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1aafA18 GLU 21 H -0.04 0.12 0.22 -0.55 8.60 8.35 1aafA18 GLU 21 HA -0.07 0.11 1.00 -0.75 4.29 4.57 1aafA18 GLU 21 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1aafA18 GLU 21 HB3 -0.02 0.06 0.01 -0.04 1.99 1.99 1aafA18 GLU 21 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1aafA18 GLU 21 HG3 -0.01 0.03 -0.28 -0.04 2.34 2.04 1aafA18 GLY 22 H -0.04 -0.04 0.16 -0.55 8.43 7.96 1aafA18 GLY 22 HA2 0.01 0.10 0.38 -0.51 4.01 3.99 1aafA18 GLY 22 HA3 0.06 0.00 0.29 -0.51 4.01 3.85 1aafA18 HIS 23 H -0.44 -0.06 -0.50 -0.55 8.41 6.86 1aafA18 HIS 23 HA 0.02 0.21 0.53 -0.75 4.63 4.64 1aafA18 HIS 23 HB2 0.02 -0.05 0.10 -0.04 3.26 3.29 1aafA18 HIS 23 HB3 0.02 0.09 -0.16 -0.04 3.20 3.10 1aafA18 HIS 23 HD2 0.03 0.16 -0.28 -0.04 6.97 6.83 1aafA18 HIS 23 HE1 0.02 -0.01 -0.08 -0.04 7.75 7.63 1aafA18 ILE 24 H 0.14 0.17 0.06 -0.55 8.25 8.08 1aafA18 ILE 24 HA -0.01 0.28 0.75 -0.75 4.18 4.45 1aafA18 ILE 24 HB 0.03 -0.10 0.05 -0.04 1.89 1.83 1aafA18 ILE 24 HG12 0.07 -0.19 -0.16 -0.04 1.49 1.17 1aafA18 ILE 24 HG13 0.04 0.06 -0.09 -0.04 1.21 1.18 1aafA18 ILE 24 HG23 0.00 0.07 -0.15 -0.04 0.93 0.82 1aafA18 ILE 24 HD13 0.05 0.01 -0.04 -0.04 0.88 0.87 1aafA18 ALA 25 H 0.07 0.28 0.16 -0.55 8.40 8.36 1aafA18 ALA 25 HA 0.13 0.08 0.04 -0.75 4.34 3.84 1aafA18 ALA 25 HB3 0.13 0.01 0.15 -0.04 1.41 1.66 1aafA18 LYS 26 H 0.06 0.08 -0.00 -0.55 8.42 8.00 1aafA18 LYS 26 HA 0.04 0.12 0.27 -0.75 4.32 4.00 1aafA18 LYS 26 HB2 0.03 -0.07 0.02 -0.04 1.87 1.81 1aafA18 LYS 26 HB3 0.03 0.07 -0.06 -0.04 1.79 1.78 1aafA18 LYS 26 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 1aafA18 LYS 26 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 1aafA18 LYS 26 HD2 0.02 0.05 0.01 -0.04 1.69 1.72 1aafA18 LYS 26 HD3 0.03 -0.17 0.07 -0.04 1.68 1.57 1aafA18 LYS 26 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1aafA18 LYS 26 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 1aafA18 ASN 27 H 0.08 0.06 -0.77 -0.55 8.53 7.36 1aafA18 ASN 27 HA 0.04 0.21 0.88 -0.75 4.76 5.13 1aafA18 ASN 27 HB2 0.08 -0.09 -0.02 -0.04 2.88 2.81 1aafA18 ASN 27 HB3 0.05 -0.02 -0.03 -0.04 2.79 2.75 1aafA18 ASN 27 HD21 0.02 0.05 0.12 -0.04 7.03 7.18 1aafA18 ASN 27 HD22 0.02 -0.01 0.00 -0.04 7.74 7.71 1aafA18 CYS 28 H 0.09 0.17 -0.07 -0.55 8.50 8.15 1aafA18 CYS 28 HA -0.02 0.01 0.48 -0.75 4.58 4.30 1aafA18 CYS 28 HB2 0.29 0.11 -0.09 -0.04 2.97 3.24 1aafA18 CYS 28 HB3 0.12 0.05 0.14 -0.04 2.97 3.24 1aafA18 ARG 29 H -0.03 0.15 0.19 -0.55 8.46 8.21 1aafA18 ARG 29 HA 0.01 0.26 0.63 -0.75 4.34 4.49 1aafA18 ARG 29 HB2 -0.00 0.04 0.00 -0.04 1.90 1.89 1aafA18 ARG 29 HB3 -0.01 -0.04 0.16 -0.04 1.80 1.87 1aafA18 ARG 29 HG2 0.00 -0.04 0.03 -0.04 1.67 1.63 1aafA18 ARG 29 HG3 0.01 0.07 -0.02 -0.04 1.67 1.69 1aafA18 ARG 29 HD2 0.00 0.01 -0.04 -0.04 3.22 3.16 1aafA18 ARG 29 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1aafA18 ALA 30 H 0.01 -0.01 -0.48 -0.55 8.40 7.36 1aafA18 ALA 30 HA -0.00 0.04 0.11 -0.75 4.34 3.73 1aafA18 ALA 30 HB3 0.04 0.00 -0.07 -0.04 1.41 1.34 1aafA18 PRO 31 HA 0.04 0.02 0.25 -0.51 4.44 4.25 1aafA18 PRO 31 HB2 0.07 -0.01 0.03 -0.04 2.28 2.33 1aafA18 PRO 31 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1aafA18 PRO 31 HG2 0.06 0.04 0.14 -0.04 2.03 2.23 1aafA18 PRO 31 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1aafA18 PRO 31 HD2 0.03 0.06 0.12 -0.04 3.68 3.84 1aafA18 PRO 31 HD3 0.01 0.10 0.15 -0.04 3.65 3.87 1aafA18 ARG 32 H 0.05 0.20 0.00 -0.55 8.46 8.16 1aafA18 ARG 32 HA 0.18 0.08 0.74 -0.75 4.34 4.59 1aafA18 ARG 32 HB2 0.10 0.06 -0.07 -0.04 1.90 1.95 1aafA18 ARG 32 HB3 0.08 -0.02 0.17 -0.04 1.80 1.99 1aafA18 ARG 32 HG2 0.29 -0.02 0.01 -0.04 1.67 1.92 1aafA18 ARG 32 HG3 0.51 0.02 0.13 -0.04 1.67 2.29 1aafA18 ARG 32 HD2 0.14 0.07 -0.26 -0.04 3.22 3.14 1aafA18 ARG 32 HD3 0.10 -0.02 -0.12 -0.04 3.22 3.14 1aafA18 LYS 33 H -0.01 0.09 0.01 -0.55 8.42 7.96 1aafA18 LYS 33 HA -0.06 0.21 0.87 -0.75 4.32 4.58 1aafA18 LYS 33 HB2 -0.04 -0.03 -0.01 -0.04 1.87 1.75 1aafA18 LYS 33 HB3 -0.06 0.04 -0.01 -0.04 1.79 1.72 1aafA18 LYS 33 HG2 -0.03 0.03 0.04 -0.04 1.46 1.46 1aafA18 LYS 33 HG3 -0.01 -0.05 -0.08 -0.04 1.46 1.29 1aafA18 LYS 33 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1aafA18 LYS 33 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1aafA18 LYS 33 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 1aafA18 LYS 33 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1aafA18 ARG 34 H -0.24 -0.07 -0.02 -0.55 8.46 7.59 1aafA18 ARG 34 HA -0.33 0.24 0.57 -0.75 4.34 4.06 1aafA18 ARG 34 HB2 -0.96 -0.02 -0.34 -0.04 1.90 0.55 1aafA18 ARG 34 HB3 -0.39 0.10 -0.21 -0.04 1.80 1.26 1aafA18 ARG 34 HG2 -0.08 -0.12 -0.04 -0.04 1.67 1.39 1aafA18 ARG 34 HG3 -0.02 0.07 -0.18 -0.04 1.67 1.50 1aafA18 ARG 34 HD2 -0.15 0.15 -0.21 -0.04 3.22 2.98 1aafA18 ARG 34 HD3 -0.06 -0.07 -0.17 -0.04 3.22 2.88 1aafA18 GLY 35 H -0.40 0.70 0.39 -0.55 8.43 8.57 1aafA18 GLY 35 HA2 -0.54 0.16 0.72 -0.51 4.01 3.84 1aafA18 GLY 35 HA3 -0.32 0.10 0.36 -0.51 4.01 3.65 1aafA18 CYS 36 H -0.45 0.57 0.09 -0.55 8.50 8.16 1aafA18 CYS 36 HA -0.27 0.20 0.82 -0.75 4.58 4.58 1aafA18 CYS 36 HB2 -0.57 0.19 -0.09 -0.04 2.97 2.45 1aafA18 CYS 36 HB3 -0.28 -0.35 0.17 -0.04 2.97 2.47 1aafA18 TRP 37 H -0.06 0.30 0.06 -0.55 7.97 7.73 1aafA18 TRP 37 HA -0.01 0.15 -0.23 -0.75 4.62 3.78 1aafA18 TRP 37 HB2 -0.00 -0.03 0.12 -0.04 3.23 3.28 1aafA18 TRP 37 HB3 -0.01 0.06 0.10 -0.04 3.23 3.35 1aafA18 TRP 37 HD1 -0.01 -0.08 0.06 -0.04 7.22 7.15 1aafA18 TRP 37 HE1 -0.02 0.02 0.03 -0.04 10.20 10.19 1aafA18 TRP 37 HE3 -0.01 -0.04 -0.08 -0.04 7.59 7.41 1aafA18 TRP 37 HZ2 -0.02 -0.02 0.02 -0.04 7.44 7.38 1aafA18 TRP 37 HZ3 -0.01 0.00 0.04 -0.04 7.13 7.12 1aafA18 TRP 37 HH2 -0.02 -0.01 0.04 -0.04 7.19 7.16 1aafA18 LYS 38 H 0.06 -0.12 -0.66 -0.55 8.42 7.15 1aafA18 LYS 38 HA 0.10 0.28 0.75 -0.75 4.32 4.69 1aafA18 LYS 38 HB2 0.10 -0.01 -0.08 -0.04 1.87 1.83 1aafA18 LYS 38 HB3 0.10 -0.23 0.07 -0.04 1.79 1.69 1aafA18 LYS 38 HG2 0.06 -0.01 -0.06 -0.04 1.46 1.41 1aafA18 LYS 38 HG3 0.06 0.07 -0.08 -0.04 1.46 1.47 1aafA18 LYS 38 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.64 1aafA18 LYS 38 HD3 0.04 0.08 0.01 -0.04 1.68 1.77 1aafA18 LYS 38 HE2 0.05 0.01 0.02 -0.04 2.99 3.03 1aafA18 LYS 38 HE3 0.06 0.05 0.11 -0.04 2.99 3.17 1aafA18 CYS 39 H 0.06 -0.06 0.07 -0.55 8.50 8.02 1aafA18 CYS 39 HA 0.03 0.25 0.37 -0.75 4.58 4.48 1aafA18 CYS 39 HB2 0.04 0.09 -0.08 -0.04 2.97 2.99 1aafA18 CYS 39 HB3 0.07 -0.02 -0.03 -0.04 2.97 2.95 1aafA18 GLY 40 H -0.08 0.18 0.15 -0.55 8.43 8.14 1aafA18 GLY 40 HA2 -0.15 0.07 0.16 -0.51 4.01 3.58 1aafA18 GLY 40 HA3 -0.06 0.21 0.53 -0.51 4.01 4.17 1aafA18 LYS 41 H -0.18 -0.09 0.20 -0.55 8.42 7.79 1aafA18 LYS 41 HA -0.13 0.28 0.60 -0.75 4.32 4.32 1aafA18 LYS 41 HB2 -0.09 0.02 0.11 -0.04 1.87 1.87 1aafA18 LYS 41 HB3 -0.51 -0.07 0.17 -0.04 1.79 1.33 1aafA18 LYS 41 HG2 -0.09 -0.00 0.21 -0.04 1.46 1.53 1aafA18 LYS 41 HG3 -0.00 0.11 0.06 -0.04 1.46 1.59 1aafA18 LYS 41 HD2 0.15 0.06 0.09 -0.04 1.69 1.94 1aafA18 LYS 41 HD3 -0.14 -0.35 0.19 -0.04 1.68 1.34 1aafA18 LYS 41 HE2 -0.00 0.00 0.08 -0.04 2.99 3.03 1aafA18 LYS 41 HE3 -0.02 0.08 0.08 -0.04 2.99 3.08 1aafA18 GLU 42 H -0.16 0.17 0.23 -0.55 8.60 8.29 1aafA18 GLU 42 HA -0.22 0.14 0.96 -0.75 4.29 4.42 1aafA18 GLU 42 HB2 -0.12 0.13 0.06 -0.04 2.09 2.12 1aafA18 GLU 42 HB3 -0.10 -0.08 0.13 -0.04 1.99 1.90 1aafA18 GLU 42 HG2 -0.07 -0.03 -0.14 -0.04 2.34 2.06 1aafA18 GLU 42 HG3 -0.09 0.04 0.04 -0.04 2.34 2.29 1aafA18 GLY 43 H -0.19 -0.10 0.15 -0.55 8.43 7.75 1aafA18 GLY 43 HA2 -0.07 0.24 0.71 -0.51 4.01 4.38 1aafA18 GLY 43 HA3 -0.05 -0.01 0.25 -0.51 4.01 3.69 1aafA18 HIS 44 H -0.25 -0.10 0.06 -0.55 8.41 7.58 1aafA18 HIS 44 HA -0.02 0.20 0.52 -0.75 4.63 4.58 1aafA18 HIS 44 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.24 1aafA18 HIS 44 HB3 -0.02 0.04 0.04 -0.04 3.20 3.22 1aafA18 HIS 44 HD2 -0.01 0.02 -0.58 -0.04 6.97 6.36 1aafA18 HIS 44 HE1 -0.03 0.03 0.03 -0.04 7.75 7.74 1aafA18 GLN 45 H 0.18 0.16 0.08 -0.55 8.47 8.33 1aafA18 GLN 45 HA 0.09 0.25 0.88 -0.75 4.36 4.83 1aafA18 GLN 45 HB2 0.07 0.05 -0.02 -0.04 2.15 2.21 1aafA18 GLN 45 HB3 0.08 -0.10 0.00 -0.04 2.02 1.96 1aafA18 GLN 45 HG2 0.06 0.15 -0.14 -0.04 2.40 2.42 1aafA18 GLN 45 HG3 0.08 0.05 0.00 -0.04 2.39 2.47 1aafA18 GLN 45 HE21 0.04 0.24 0.04 -0.04 6.97 7.25 1aafA18 GLN 45 HE22 0.22 -0.13 0.16 -0.04 7.69 7.90 1aafA18 MET 46 H 0.12 0.24 0.12 -0.55 8.47 8.40 1aafA18 MET 46 HA 0.10 0.01 -0.02 -0.75 4.52 3.85 1aafA18 MET 46 HB2 0.06 0.10 0.03 -0.04 2.15 2.29 1aafA18 MET 46 HB3 0.09 -0.00 0.07 -0.04 2.03 2.15 1aafA18 MET 46 HG2 0.07 0.10 0.04 -0.04 2.63 2.79 1aafA18 MET 46 HG3 0.08 -0.09 0.15 -0.04 2.56 2.66 1aafA18 MET 46 HE3 0.04 -0.01 0.01 -0.04 2.10 2.10 1aafA18 LYS 47 H 0.05 0.08 -0.28 -0.55 8.42 7.72 1aafA18 LYS 47 HA 0.01 0.10 0.21 -0.75 4.32 3.89 1aafA18 LYS 47 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 1aafA18 LYS 47 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.69 1aafA18 LYS 47 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1aafA18 LYS 47 HG3 0.00 0.03 -0.03 -0.04 1.46 1.42 1aafA18 LYS 47 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1aafA18 LYS 47 HD3 0.01 0.02 0.10 -0.04 1.68 1.77 1aafA18 LYS 47 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 1aafA18 LYS 47 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 1aafA18 ASP 48 H -0.00 0.35 -0.39 -0.55 8.40 7.81 1aafA18 ASP 48 HA -0.06 0.26 0.91 -0.75 4.63 4.98 1aafA18 ASP 48 HB2 -0.10 -0.04 0.16 -0.04 2.71 2.68 1aafA18 ASP 48 HB3 -0.04 0.08 0.03 -0.04 2.70 2.73 1aafA18 CYS 49 H -0.07 0.50 -0.23 -0.55 8.50 8.15 1aafA18 CYS 49 HA -0.58 -0.05 0.50 -0.75 4.58 3.69 1aafA18 CYS 49 HB2 0.03 -0.03 -0.04 -0.04 2.97 2.88 1aafA18 CYS 49 HB3 -0.02 0.13 -0.12 -0.04 2.97 2.92 1aafA18 THR 50 H -0.30 0.13 0.17 -0.55 8.28 7.73 1aafA18 THR 50 HA -0.07 0.13 0.19 -0.75 4.39 3.88 1aafA18 THR 50 HB -0.03 0.06 0.11 -0.04 4.32 4.42 1aafA18 THR 50 HG23 -0.07 0.02 0.08 -0.04 1.22 1.21 1aafA18 GLU 51 H -0.02 -0.09 -0.61 -0.55 8.60 7.33 1aafA18 GLU 51 HA -0.00 0.20 0.45 -0.75 4.29 4.18 1aafA18 GLU 51 HB2 0.03 -0.08 0.02 -0.04 2.09 2.02 1aafA18 GLU 51 HB3 0.02 0.08 0.10 -0.04 1.99 2.15 1aafA18 GLU 51 HG2 0.01 0.06 -0.13 -0.04 2.34 2.25 1aafA18 GLU 51 HG3 0.04 -0.15 -0.07 -0.04 2.34 2.12 1aafA18 ARG 52 H -0.03 0.33 -0.68 -0.55 8.46 7.54 1aafA18 ARG 52 HA -0.00 0.04 0.60 -0.75 4.34 4.22 1aafA18 ARG 52 HB2 -0.03 0.05 0.04 -0.04 1.90 1.92 1aafA18 ARG 52 HB3 -0.03 -0.00 0.14 -0.04 1.80 1.87 1aafA18 ARG 52 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.53 1aafA18 ARG 52 HG3 -0.01 0.01 0.00 -0.04 1.67 1.63 1aafA18 ARG 52 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 1aafA18 ARG 52 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1aafA18 GLN 53 H 0.00 0.42 -0.05 -0.55 8.47 8.29 1aafA18 GLN 53 HA -0.00 0.07 0.43 -0.75 4.36 4.10 1aafA18 GLN 53 HB2 0.00 -0.04 0.15 -0.04 2.15 2.22 1aafA18 GLN 53 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 1aafA18 GLN 53 HG2 -0.00 -0.01 -0.23 -0.04 2.40 2.12 1aafA18 GLN 53 HG3 0.00 0.13 -0.10 -0.04 2.39 2.38 1aafA18 GLN 53 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1aafA18 GLN 53 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1aafA18 ALA 54 H 0.00 0.09 -0.05 -0.55 8.40 7.89 1aafA18 ALA 54 HA 0.00 0.02 0.26 -0.75 4.34 3.87 1aafA18 ALA 54 HB3 0.00 0.03 -0.09 -0.04 1.41 1.31 1aafA18 ASN 55 H 0.01 0.12 0.07 -0.55 8.53 8.17 1aafA18 ASN 55 HA 0.01 0.03 0.21 -0.75 4.76 4.26 1aafA18 ASN 55 HB2 0.01 0.20 0.11 -0.04 2.88 3.16 1aafA18 ASN 55 HB3 0.01 -0.02 0.06 -0.04 2.79 2.81 1aafA18 ASN 55 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 1aafA18 ASN 55 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71