============================================================================= 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 8.621 -31.240 8.575 -99.200 -91.000 PHE 16 1.000 2.738 -7.077 -6.559 -99.200 -91.000 HIS 23 0.900 2.080 -2.546 4.972 -99.200 -91.000 TRP 37 1.040 6.082 21.669 -6.665 -99.200 -91.000 TRP6 37 1.020 7.599 23.318 -7.388 -99.200 -91.000 HIS 44 0.900 -4.843 18.480 -4.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aafA8 MET 1 HA -0.01 -0.02 0.20 -0.75 4.52 3.94 1aafA8 MET 1 HB2 -0.02 -0.05 0.04 -0.04 2.15 2.07 1aafA8 MET 1 HB3 -0.01 -0.01 -0.11 -0.04 2.03 1.85 1aafA8 MET 1 HG2 -0.01 0.01 0.04 -0.04 2.63 2.63 1aafA8 MET 1 HG3 -0.01 0.00 0.04 -0.04 2.56 2.55 1aafA8 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1aafA8 GLN 2 H -0.04 0.12 0.08 -0.55 8.47 8.09 1aafA8 GLN 2 HA -0.06 0.13 0.67 -0.75 4.36 4.35 1aafA8 GLN 2 HB2 -0.15 -0.10 0.18 -0.04 2.15 2.04 1aafA8 GLN 2 HB3 -0.06 0.02 0.07 -0.04 2.02 2.00 1aafA8 GLN 2 HG2 -0.06 0.05 0.08 -0.04 2.40 2.42 1aafA8 GLN 2 HG3 -0.09 -0.01 -0.01 -0.04 2.39 2.23 1aafA8 GLN 2 HE21 -0.06 -0.01 0.01 -0.04 6.97 6.86 1aafA8 GLN 2 HE22 -0.03 -0.00 0.01 -0.04 7.69 7.62 1aafA8 ARG 3 H -0.24 0.13 0.12 -0.55 8.46 7.91 1aafA8 ARG 3 HA -0.27 -0.01 0.20 -0.75 4.34 3.51 1aafA8 ARG 3 HB2 -0.08 0.29 0.05 -0.04 1.90 2.13 1aafA8 ARG 3 HB3 -0.08 -0.04 0.17 -0.04 1.80 1.80 1aafA8 ARG 3 HG2 -0.13 -0.01 -0.02 -0.04 1.67 1.46 1aafA8 ARG 3 HG3 -0.19 -0.09 -0.13 -0.04 1.67 1.21 1aafA8 ARG 3 HD2 -0.08 -0.03 -0.17 -0.04 3.22 2.89 1aafA8 ARG 3 HD3 -0.06 0.08 -0.11 -0.04 3.22 3.09 1aafA8 GLY 4 H -0.05 0.02 -0.43 -0.55 8.43 7.41 1aafA8 GLY 4 HA2 0.00 0.11 0.45 -0.51 4.01 4.06 1aafA8 GLY 4 HA3 0.01 0.09 0.25 -0.51 4.01 3.85 1aafA8 ASN 5 H 0.04 0.32 -0.08 -0.55 8.53 8.27 1aafA8 ASN 5 HA 0.08 -0.04 0.37 -0.75 4.76 4.42 1aafA8 ASN 5 HB2 0.04 -0.01 -0.41 -0.04 2.88 2.46 1aafA8 ASN 5 HB3 0.06 0.03 0.13 -0.04 2.79 2.97 1aafA8 ASN 5 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 1aafA8 ASN 5 HD22 0.02 -0.02 0.03 -0.04 7.74 7.72 1aafA8 PHE 6 H 0.15 0.20 0.12 -0.55 8.34 8.26 1aafA8 PHE 6 HA -0.00 0.16 0.63 -0.75 4.62 4.65 1aafA8 PHE 6 HB2 -0.00 -0.03 -0.33 -0.04 3.15 2.75 1aafA8 PHE 6 HB3 -0.00 0.03 -0.15 -0.04 3.06 2.89 1aafA8 PHE 6 HD2 -0.00 0.17 0.06 -0.04 7.28 7.47 1aafA8 PHE 6 HE2 -0.00 0.02 0.03 -0.04 7.38 7.39 1aafA8 PHE 6 HZ -0.00 0.01 0.03 -0.04 7.32 7.31 1aafA8 ARG 7 H -0.81 0.05 0.10 -0.55 8.46 7.25 1aafA8 ARG 7 HA -0.22 -0.09 0.40 -0.75 4.34 3.68 1aafA8 ARG 7 HB2 0.01 0.25 0.29 -0.04 1.90 2.41 1aafA8 ARG 7 HB3 -0.02 -0.03 0.08 -0.04 1.80 1.78 1aafA8 ARG 7 HG2 0.09 -0.02 -0.01 -0.04 1.67 1.69 1aafA8 ARG 7 HG3 0.19 -0.10 -0.37 -0.04 1.67 1.36 1aafA8 ARG 7 HD2 0.05 0.05 -0.02 -0.04 3.22 3.25 1aafA8 ARG 7 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 1aafA8 ASN 8 H -0.20 -0.02 0.07 -0.55 8.53 7.83 1aafA8 ASN 8 HA -0.09 -0.06 0.30 -0.75 4.76 4.16 1aafA8 ASN 8 HB2 -0.05 0.25 -0.19 -0.04 2.88 2.85 1aafA8 ASN 8 HB3 -0.05 -0.10 0.03 -0.04 2.79 2.63 1aafA8 ASN 8 HD21 -0.04 0.19 -0.36 -0.04 7.03 6.78 1aafA8 ASN 8 HD22 -0.04 0.00 -0.11 -0.04 7.74 7.55 1aafA8 GLN 9 H -0.04 0.01 -0.16 -0.55 8.47 7.73 1aafA8 GLN 9 HA -0.02 0.16 0.53 -0.75 4.36 4.28 1aafA8 GLN 9 HB2 -0.03 0.29 -0.14 -0.04 2.15 2.23 1aafA8 GLN 9 HB3 -0.03 -0.25 -0.06 -0.04 2.02 1.63 1aafA8 GLN 9 HG2 -0.01 0.12 -0.08 -0.04 2.40 2.38 1aafA8 GLN 9 HG3 -0.01 0.05 0.03 -0.04 2.39 2.42 1aafA8 GLN 9 HE21 -0.01 0.06 -0.12 -0.04 6.97 6.86 1aafA8 GLN 9 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.56 1aafA8 ARG 10 H -0.03 0.07 0.06 -0.55 8.46 8.02 1aafA8 ARG 10 HA -0.02 -0.04 0.42 -0.75 4.34 3.95 1aafA8 ARG 10 HB2 -0.02 0.35 0.13 -0.04 1.90 2.32 1aafA8 ARG 10 HB3 -0.02 -0.20 0.07 -0.04 1.80 1.61 1aafA8 ARG 10 HG2 -0.02 0.03 -0.02 -0.04 1.67 1.62 1aafA8 ARG 10 HG3 -0.03 -0.09 -0.08 -0.04 1.67 1.43 1aafA8 ARG 10 HD2 -0.03 -0.03 -0.08 -0.04 3.22 3.03 1aafA8 ARG 10 HD3 -0.03 0.17 -0.40 -0.04 3.22 2.93 1aafA8 LYS 11 H -0.01 -0.03 0.17 -0.55 8.42 7.99 1aafA8 LYS 11 HA -0.01 0.28 0.76 -0.75 4.32 4.59 1aafA8 LYS 11 HB2 -0.00 -0.03 0.08 -0.04 1.87 1.87 1aafA8 LYS 11 HB3 -0.00 -0.05 -0.01 -0.04 1.79 1.68 1aafA8 LYS 11 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.40 1aafA8 LYS 11 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 1aafA8 LYS 11 HD2 -0.00 0.09 -0.00 -0.04 1.69 1.74 1aafA8 LYS 11 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.52 1aafA8 LYS 11 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1aafA8 LYS 11 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1aafA8 ILE 12 H -0.01 -0.12 0.06 -0.55 8.25 7.63 1aafA8 ILE 12 HA -0.01 0.00 0.29 -0.75 4.18 3.71 1aafA8 ILE 12 HB -0.01 0.29 -0.03 -0.04 1.89 2.10 1aafA8 ILE 12 HG12 -0.02 -0.07 -0.06 -0.04 1.49 1.31 1aafA8 ILE 12 HG13 -0.01 -0.07 -0.56 -0.04 1.21 0.52 1aafA8 ILE 12 HG23 -0.01 -0.00 0.03 -0.04 0.93 0.90 1aafA8 ILE 12 HD13 -0.02 0.06 -0.04 -0.04 0.88 0.85 1aafA8 ILE 13 H -0.02 0.04 -0.03 -0.55 8.25 7.69 1aafA8 ILE 13 HA -0.03 0.20 0.08 -0.75 4.18 3.67 1aafA8 ILE 13 HB -0.03 -0.14 0.05 -0.04 1.89 1.73 1aafA8 ILE 13 HG12 -0.01 -0.03 0.06 -0.04 1.49 1.46 1aafA8 ILE 13 HG13 -0.02 0.03 0.08 -0.04 1.21 1.25 1aafA8 ILE 13 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.75 1aafA8 ILE 13 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.84 1aafA8 LYS 14 H -0.03 0.68 0.16 -0.55 8.42 8.67 1aafA8 LYS 14 HA -0.06 0.15 0.98 -0.75 4.32 4.64 1aafA8 LYS 14 HB2 -0.00 0.10 -0.02 -0.04 1.87 1.91 1aafA8 LYS 14 HB3 -0.02 -0.04 -0.09 -0.04 1.79 1.60 1aafA8 LYS 14 HG2 -0.01 0.08 0.02 -0.04 1.46 1.51 1aafA8 LYS 14 HG3 0.01 -0.00 -0.02 -0.04 1.46 1.41 1aafA8 LYS 14 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.57 1aafA8 LYS 14 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 1aafA8 LYS 14 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1aafA8 LYS 14 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1aafA8 CYS 15 H -0.12 0.59 0.14 -0.55 8.50 8.56 1aafA8 CYS 15 HA -0.02 0.04 0.76 -0.75 4.58 4.61 1aafA8 CYS 15 HB2 -0.49 0.27 -0.06 -0.04 2.97 2.65 1aafA8 CYS 15 HB3 -0.16 -0.01 0.10 -0.04 2.97 2.86 1aafA8 PHE 16 H 0.16 0.09 0.22 -0.55 8.34 8.26 1aafA8 PHE 16 HA -0.01 0.17 0.54 -0.75 4.62 4.57 1aafA8 PHE 16 HB2 -0.01 0.05 0.12 -0.04 3.15 3.28 1aafA8 PHE 16 HB3 0.00 -0.07 -0.00 -0.04 3.06 2.95 1aafA8 PHE 16 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.24 1aafA8 PHE 16 HE2 -0.00 0.01 0.01 -0.04 7.38 7.36 1aafA8 PHE 16 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 1aafA8 ASN 17 H 0.04 -0.13 -0.35 -0.55 8.53 7.55 1aafA8 ASN 17 HA -0.22 0.26 0.51 -0.75 4.76 4.55 1aafA8 ASN 17 HB2 0.05 -0.05 0.03 -0.04 2.88 2.86 1aafA8 ASN 17 HB3 0.05 -0.10 0.08 -0.04 2.79 2.78 1aafA8 ASN 17 HD21 0.02 -0.13 -0.23 -0.04 7.03 6.65 1aafA8 ASN 17 HD22 -0.01 0.12 -0.16 -0.04 7.74 7.66 1aafA8 CYS 18 H 0.02 -0.08 -0.02 -0.55 8.50 7.88 1aafA8 CYS 18 HA -0.02 0.25 0.75 -0.75 4.58 4.80 1aafA8 CYS 18 HB2 0.04 0.04 0.03 -0.04 2.97 3.03 1aafA8 CYS 18 HB3 0.06 0.01 -0.02 -0.04 2.97 2.97 1aafA8 GLY 19 H -0.03 -0.03 -0.17 -0.55 8.43 7.65 1aafA8 GLY 19 HA2 -0.02 0.17 0.35 -0.51 4.01 4.00 1aafA8 GLY 19 HA3 -0.02 0.13 0.43 -0.51 4.01 4.03 1aafA8 LYS 20 H 0.00 0.02 -0.65 -0.55 8.42 7.24 1aafA8 LYS 20 HA -0.01 0.12 0.45 -0.75 4.32 4.13 1aafA8 LYS 20 HB2 0.06 -0.07 0.01 -0.04 1.87 1.84 1aafA8 LYS 20 HB3 0.04 0.07 0.06 -0.04 1.79 1.92 1aafA8 LYS 20 HG2 0.02 0.01 0.07 -0.04 1.46 1.52 1aafA8 LYS 20 HG3 0.01 0.04 0.00 -0.04 1.46 1.48 1aafA8 LYS 20 HD2 0.03 0.03 -0.01 -0.04 1.69 1.69 1aafA8 LYS 20 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.67 1aafA8 LYS 20 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1aafA8 LYS 20 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1aafA8 GLU 21 H -0.02 0.15 0.20 -0.55 8.60 8.38 1aafA8 GLU 21 HA -0.10 0.19 1.07 -0.75 4.29 4.70 1aafA8 GLU 21 HB2 -0.03 0.08 0.11 -0.04 2.09 2.21 1aafA8 GLU 21 HB3 -0.03 0.00 0.08 -0.04 1.99 2.01 1aafA8 GLU 21 HG2 -0.01 -0.04 0.14 -0.04 2.34 2.39 1aafA8 GLU 21 HG3 -0.01 -0.00 -0.09 -0.04 2.34 2.19 1aafA8 GLY 22 H -0.10 0.54 0.26 -0.55 8.43 8.59 1aafA8 GLY 22 HA2 -0.00 -0.03 0.25 -0.51 4.01 3.72 1aafA8 GLY 22 HA3 0.03 0.20 0.92 -0.51 4.01 4.65 1aafA8 HIS 23 H -0.24 0.18 0.05 -0.55 8.41 7.86 1aafA8 HIS 23 HA 0.01 0.09 0.28 -0.75 4.63 4.26 1aafA8 HIS 23 HB2 0.01 -0.02 0.12 -0.04 3.26 3.33 1aafA8 HIS 23 HB3 0.01 0.23 -0.02 -0.04 3.20 3.37 1aafA8 HIS 23 HD2 0.01 0.22 -0.46 -0.04 6.97 6.70 1aafA8 HIS 23 HE1 0.00 -0.01 -0.21 -0.04 7.75 7.49 1aafA8 ILE 24 H 0.14 0.22 0.11 -0.55 8.25 8.17 1aafA8 ILE 24 HA 0.01 0.24 0.84 -0.75 4.18 4.51 1aafA8 ILE 24 HB 0.04 -0.06 0.16 -0.04 1.89 1.99 1aafA8 ILE 24 HG12 0.07 -0.17 -0.07 -0.04 1.49 1.28 1aafA8 ILE 24 HG13 0.04 0.09 -0.02 -0.04 1.21 1.28 1aafA8 ILE 24 HG23 0.01 0.04 -0.06 -0.04 0.93 0.88 1aafA8 ILE 24 HD13 0.05 0.03 0.02 -0.04 0.88 0.94 1aafA8 ALA 25 H 0.07 0.27 0.19 -0.55 8.40 8.38 1aafA8 ALA 25 HA 0.14 0.10 0.16 -0.75 4.34 3.98 1aafA8 ALA 25 HB3 0.11 0.02 0.15 -0.04 1.41 1.64 1aafA8 LYS 26 H 0.06 0.07 -0.04 -0.55 8.42 7.96 1aafA8 LYS 26 HA 0.04 0.16 0.50 -0.75 4.32 4.26 1aafA8 LYS 26 HB2 0.03 -0.03 0.09 -0.04 1.87 1.92 1aafA8 LYS 26 HB3 0.03 0.01 -0.15 -0.04 1.79 1.65 1aafA8 LYS 26 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 1aafA8 LYS 26 HG3 0.02 0.06 0.11 -0.04 1.46 1.61 1aafA8 LYS 26 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 1aafA8 LYS 26 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1aafA8 LYS 26 HE2 0.02 0.02 0.02 -0.04 2.99 3.00 1aafA8 LYS 26 HE3 0.02 0.04 0.05 -0.04 2.99 3.06 1aafA8 ASN 27 H 0.08 0.06 -0.74 -0.55 8.53 7.37 1aafA8 ASN 27 HA 0.02 0.26 0.69 -0.75 4.76 4.98 1aafA8 ASN 27 HB2 0.05 -0.13 0.04 -0.04 2.88 2.80 1aafA8 ASN 27 HB3 0.05 -0.02 0.20 -0.04 2.79 2.98 1aafA8 ASN 27 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 1aafA8 ASN 27 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1aafA8 CYS 28 H 0.05 0.28 -0.48 -0.55 8.50 7.81 1aafA8 CYS 28 HA -0.11 0.08 0.47 -0.75 4.58 4.27 1aafA8 CYS 28 HB2 0.19 -0.02 -0.09 -0.04 2.97 3.01 1aafA8 CYS 28 HB3 0.06 0.20 0.15 -0.04 2.97 3.35 1aafA8 ARG 29 H -0.09 0.12 0.17 -0.55 8.46 8.10 1aafA8 ARG 29 HA -0.01 0.28 0.72 -0.75 4.34 4.58 1aafA8 ARG 29 HB2 -0.04 -0.03 0.09 -0.04 1.90 1.88 1aafA8 ARG 29 HB3 -0.02 0.00 0.19 -0.04 1.80 1.93 1aafA8 ARG 29 HG2 -0.01 0.13 -0.12 -0.04 1.67 1.63 1aafA8 ARG 29 HG3 -0.01 -0.02 -0.10 -0.04 1.67 1.49 1aafA8 ARG 29 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.13 1aafA8 ARG 29 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 1aafA8 ALA 30 H -0.03 -0.02 -0.25 -0.55 8.40 7.56 1aafA8 ALA 30 HA -0.02 0.06 0.25 -0.75 4.34 3.87 1aafA8 ALA 30 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.34 1aafA8 PRO 31 HA -0.00 0.18 0.23 -0.51 4.44 4.33 1aafA8 PRO 31 HB2 -0.00 0.03 0.08 -0.04 2.28 2.34 1aafA8 PRO 31 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 1aafA8 PRO 31 HG2 -0.01 -0.13 0.14 -0.04 2.03 1.99 1aafA8 PRO 31 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1aafA8 PRO 31 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 1aafA8 PRO 31 HD3 -0.01 0.16 0.20 -0.04 3.65 3.95 1aafA8 ARG 32 H -0.01 0.08 0.04 -0.55 8.46 8.02 1aafA8 ARG 32 HA -0.01 -0.02 0.24 -0.75 4.34 3.79 1aafA8 ARG 32 HB2 -0.01 0.24 -0.43 -0.04 1.90 1.66 1aafA8 ARG 32 HB3 -0.01 -0.02 0.26 -0.04 1.80 1.98 1aafA8 ARG 32 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.61 1aafA8 ARG 32 HG3 -0.03 -0.05 -0.06 -0.04 1.67 1.49 1aafA8 ARG 32 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.11 1aafA8 ARG 32 HD3 -0.02 -0.01 -0.18 -0.04 3.22 2.97 1aafA8 LYS 33 H -0.00 0.05 -0.38 -0.55 8.42 7.53 1aafA8 LYS 33 HA 0.01 0.01 0.68 -0.75 4.32 4.26 1aafA8 LYS 33 HB2 0.01 0.16 -0.36 -0.04 1.87 1.65 1aafA8 LYS 33 HB3 0.01 0.01 -0.10 -0.04 1.79 1.67 1aafA8 LYS 33 HG2 0.03 0.08 -0.18 -0.04 1.46 1.35 1aafA8 LYS 33 HG3 0.03 -0.09 0.00 -0.04 1.46 1.36 1aafA8 LYS 33 HD2 0.04 -0.15 0.03 -0.04 1.69 1.56 1aafA8 LYS 33 HD3 0.02 0.07 0.01 -0.04 1.68 1.74 1aafA8 LYS 33 HE2 0.03 0.10 0.02 -0.04 2.99 3.10 1aafA8 LYS 33 HE3 0.05 -0.07 0.07 -0.04 2.99 3.00 1aafA8 ARG 34 H 0.01 0.09 0.07 -0.55 8.46 8.07 1aafA8 ARG 34 HA 0.00 0.17 0.70 -0.75 4.34 4.46 1aafA8 ARG 34 HB2 0.00 0.00 0.10 -0.04 1.90 1.97 1aafA8 ARG 34 HB3 0.01 -0.04 0.18 -0.04 1.80 1.91 1aafA8 ARG 34 HG2 -0.00 0.03 0.01 -0.04 1.67 1.66 1aafA8 ARG 34 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 1aafA8 ARG 34 HD2 -0.00 -0.04 -0.51 -0.04 3.22 2.63 1aafA8 ARG 34 HD3 -0.01 0.03 -0.14 -0.04 3.22 3.07 1aafA8 GLY 35 H 0.02 0.07 0.13 -0.55 8.43 8.10 1aafA8 GLY 35 HA2 -0.05 -0.10 0.61 -0.51 4.01 3.95 1aafA8 GLY 35 HA3 0.02 0.05 0.45 -0.51 4.01 4.02 1aafA8 CYS 36 H -0.01 0.54 0.19 -0.55 8.50 8.67 1aafA8 CYS 36 HA 0.10 0.04 0.92 -0.75 4.58 4.88 1aafA8 CYS 36 HB2 -0.30 0.39 -0.20 -0.04 2.97 2.82 1aafA8 CYS 36 HB3 -0.13 -0.09 0.07 -0.04 2.97 2.78 1aafA8 TRP 37 H 0.29 0.19 0.12 -0.55 7.97 8.03 1aafA8 TRP 37 HA -0.01 0.23 0.41 -0.75 4.62 4.50 1aafA8 TRP 37 HB2 -0.00 -0.04 0.11 -0.04 3.23 3.25 1aafA8 TRP 37 HB3 0.00 0.07 0.20 -0.04 3.23 3.45 1aafA8 TRP 37 HD1 -0.02 -0.09 -0.21 -0.04 7.22 6.86 1aafA8 TRP 37 HE1 -0.01 0.01 -0.04 -0.04 10.20 10.12 1aafA8 TRP 37 HE3 0.00 -0.00 0.05 -0.04 7.59 7.60 1aafA8 TRP 37 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 1aafA8 TRP 37 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 1aafA8 TRP 37 HH2 -0.00 0.01 -0.00 -0.04 7.19 7.15 1aafA8 LYS 38 H 0.12 -0.10 -0.47 -0.55 8.42 7.41 1aafA8 LYS 38 HA 0.08 0.27 0.77 -0.75 4.32 4.69 1aafA8 LYS 38 HB2 0.11 -0.14 0.04 -0.04 1.87 1.84 1aafA8 LYS 38 HB3 0.10 0.01 0.07 -0.04 1.79 1.93 1aafA8 LYS 38 HG2 0.05 0.06 0.00 -0.04 1.46 1.53 1aafA8 LYS 38 HG3 0.07 0.06 0.05 -0.04 1.46 1.59 1aafA8 LYS 38 HD2 0.07 -0.06 -0.03 -0.04 1.69 1.62 1aafA8 LYS 38 HD3 0.06 0.00 0.04 -0.04 1.68 1.74 1aafA8 LYS 38 HE2 0.03 0.06 -0.00 -0.04 2.99 3.03 1aafA8 LYS 38 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1aafA8 CYS 39 H 0.07 -0.13 0.06 -0.55 8.50 7.96 1aafA8 CYS 39 HA -0.00 0.28 0.82 -0.75 4.58 4.93 1aafA8 CYS 39 HB2 0.03 0.07 0.01 -0.04 2.97 3.03 1aafA8 CYS 39 HB3 0.07 0.06 0.01 -0.04 2.97 3.07 1aafA8 GLY 40 H -0.03 -0.04 0.10 -0.55 8.43 7.92 1aafA8 GLY 40 HA2 -0.20 0.08 0.38 -0.51 4.01 3.76 1aafA8 GLY 40 HA3 -0.14 0.19 0.74 -0.51 4.01 4.29 1aafA8 LYS 41 H -0.06 -0.02 -0.17 -0.55 8.42 7.62 1aafA8 LYS 41 HA -0.06 0.13 0.44 -0.75 4.32 4.08 1aafA8 LYS 41 HB2 -0.03 -0.01 -0.00 -0.04 1.87 1.78 1aafA8 LYS 41 HB3 -0.18 -0.04 -0.28 -0.04 1.79 1.26 1aafA8 LYS 41 HG2 -0.00 0.03 -0.05 -0.04 1.46 1.41 1aafA8 LYS 41 HG3 -0.04 -0.07 0.11 -0.04 1.46 1.41 1aafA8 LYS 41 HD2 -0.02 0.03 0.01 -0.04 1.69 1.66 1aafA8 LYS 41 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 1aafA8 LYS 41 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1aafA8 LYS 41 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1aafA8 GLU 42 H -0.07 0.24 0.16 -0.55 8.60 8.38 1aafA8 GLU 42 HA -0.10 0.03 0.96 -0.75 4.29 4.42 1aafA8 GLU 42 HB2 -0.03 0.05 0.14 -0.04 2.09 2.21 1aafA8 GLU 42 HB3 -0.03 0.03 0.09 -0.04 1.99 2.03 1aafA8 GLU 42 HG2 -0.03 0.03 -0.18 -0.04 2.34 2.12 1aafA8 GLU 42 HG3 -0.02 0.04 0.04 -0.04 2.34 2.35 1aafA8 GLY 43 H -0.10 0.23 0.10 -0.55 8.43 8.10 1aafA8 GLY 43 HA2 -0.00 0.06 0.31 -0.51 4.01 3.87 1aafA8 GLY 43 HA3 -0.01 0.08 0.42 -0.51 4.01 4.00 1aafA8 HIS 44 H -0.31 0.06 0.01 -0.55 8.41 7.63 1aafA8 HIS 44 HA 0.01 0.19 0.73 -0.75 4.63 4.81 1aafA8 HIS 44 HB2 0.01 0.09 -0.08 -0.04 3.26 3.24 1aafA8 HIS 44 HB3 0.01 0.08 -0.19 -0.04 3.20 3.05 1aafA8 HIS 44 HD2 0.03 0.07 -0.76 -0.04 6.97 6.25 1aafA8 HIS 44 HE1 0.00 0.04 -0.10 -0.04 7.75 7.64 1aafA8 GLN 45 H 0.16 0.16 0.08 -0.55 8.47 8.32 1aafA8 GLN 45 HA 0.10 0.42 0.77 -0.75 4.36 4.90 1aafA8 GLN 45 HB2 0.06 -0.23 0.01 -0.04 2.15 1.95 1aafA8 GLN 45 HB3 0.05 0.12 0.07 -0.04 2.02 2.22 1aafA8 GLN 45 HG2 0.06 0.08 0.05 -0.04 2.40 2.56 1aafA8 GLN 45 HG3 0.06 -0.07 0.01 -0.04 2.39 2.35 1aafA8 GLN 45 HE21 0.03 0.05 0.02 -0.04 6.97 7.03 1aafA8 GLN 45 HE22 0.02 0.05 0.01 -0.04 7.69 7.72 1aafA8 MET 46 H 0.10 0.20 0.21 -0.55 8.47 8.42 1aafA8 MET 46 HA 0.13 0.06 0.32 -0.75 4.52 4.28 1aafA8 MET 46 HB2 0.07 0.04 0.11 -0.04 2.15 2.33 1aafA8 MET 46 HB3 0.08 0.10 0.04 -0.04 2.03 2.21 1aafA8 MET 46 HG2 0.14 -0.16 0.04 -0.04 2.63 2.62 1aafA8 MET 46 HG3 0.12 0.00 0.21 -0.04 2.56 2.84 1aafA8 MET 46 HE3 0.06 0.02 0.05 -0.04 2.10 2.19 1aafA8 LYS 47 H 0.05 0.03 -0.05 -0.55 8.42 7.90 1aafA8 LYS 47 HA 0.02 0.14 0.40 -0.75 4.32 4.12 1aafA8 LYS 47 HB2 0.01 0.08 0.12 -0.04 1.87 2.04 1aafA8 LYS 47 HB3 0.02 -0.01 0.12 -0.04 1.79 1.88 1aafA8 LYS 47 HG2 0.03 -0.13 0.03 -0.04 1.46 1.36 1aafA8 LYS 47 HG3 0.02 0.07 -0.16 -0.04 1.46 1.36 1aafA8 LYS 47 HD2 0.01 0.01 0.01 -0.04 1.69 1.69 1aafA8 LYS 47 HD3 0.02 -0.00 0.00 -0.04 1.68 1.65 1aafA8 LYS 47 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 1aafA8 LYS 47 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1aafA8 ASP 48 H 0.05 -0.08 -0.82 -0.55 8.40 7.01 1aafA8 ASP 48 HA -0.01 0.27 0.63 -0.75 4.63 4.77 1aafA8 ASP 48 HB2 0.02 -0.09 -0.16 -0.04 2.71 2.45 1aafA8 ASP 48 HB3 0.04 -0.11 0.11 -0.04 2.70 2.70 1aafA8 CYS 49 H -0.01 0.40 -0.29 -0.55 8.50 8.05 1aafA8 CYS 49 HA -0.72 -0.09 0.18 -0.75 4.58 3.20 1aafA8 CYS 49 HB2 0.06 -0.09 0.15 -0.04 2.97 3.05 1aafA8 CYS 49 HB3 -0.03 0.11 0.17 -0.04 2.97 3.18 1aafA8 THR 50 H -0.65 0.07 0.18 -0.55 8.28 7.33 1aafA8 THR 50 HA -0.11 0.15 0.51 -0.75 4.39 4.19 1aafA8 THR 50 HB -0.12 0.09 0.15 -0.04 4.32 4.39 1aafA8 THR 50 HG23 -0.09 -0.03 -0.01 -0.04 1.22 1.05 1aafA8 GLU 51 H -0.17 -0.07 -0.33 -0.55 8.60 7.49 1aafA8 GLU 51 HA -0.03 -0.04 0.26 -0.75 4.29 3.72 1aafA8 GLU 51 HB2 -0.02 -0.05 0.01 -0.04 2.09 1.99 1aafA8 GLU 51 HB3 -0.04 0.11 -0.22 -0.04 1.99 1.80 1aafA8 GLU 51 HG2 -0.03 0.11 0.20 -0.04 2.34 2.58 1aafA8 GLU 51 HG3 -0.02 0.23 -0.25 -0.04 2.34 2.26 1aafA8 ARG 52 H -0.03 0.71 -0.19 -0.55 8.46 8.39 1aafA8 ARG 52 HA -0.02 -0.01 0.17 -0.75 4.34 3.73 1aafA8 ARG 52 HB2 -0.01 -0.13 0.04 -0.04 1.90 1.76 1aafA8 ARG 52 HB3 -0.02 -0.03 -0.25 -0.04 1.80 1.47 1aafA8 ARG 52 HG2 -0.00 0.24 -0.13 -0.04 1.67 1.74 1aafA8 ARG 52 HG3 0.00 -0.05 -0.14 -0.04 1.67 1.44 1aafA8 ARG 52 HD2 0.01 -0.03 -0.20 -0.04 3.22 2.97 1aafA8 ARG 52 HD3 -0.01 -0.28 -0.70 -0.04 3.22 2.18 1aafA8 GLN 53 H -0.01 -0.02 0.03 -0.55 8.47 7.93 1aafA8 GLN 53 HA -0.00 0.10 0.24 -0.75 4.36 3.94 1aafA8 GLN 53 HB2 -0.01 0.09 -0.34 -0.04 2.15 1.86 1aafA8 GLN 53 HB3 -0.01 -0.03 -0.08 -0.04 2.02 1.87 1aafA8 GLN 53 HG2 -0.00 -0.07 0.11 -0.04 2.40 2.39 1aafA8 GLN 53 HG3 -0.00 0.16 0.13 -0.04 2.39 2.63 1aafA8 GLN 53 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 1aafA8 GLN 53 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.63 1aafA8 ALA 54 H -0.01 0.08 0.07 -0.55 8.40 8.00 1aafA8 ALA 54 HA -0.00 0.05 0.40 -0.75 4.34 4.04 1aafA8 ALA 54 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 1aafA8 ASN 55 H -0.00 0.44 0.28 -0.55 8.53 8.70 1aafA8 ASN 55 HA -0.00 0.21 0.65 -0.75 4.76 4.87 1aafA8 ASN 55 HB2 -0.00 0.03 0.10 -0.04 2.88 2.96 1aafA8 ASN 55 HB3 -0.00 0.01 0.06 -0.04 2.79 2.82 1aafA8 ASN 55 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 1aafA8 ASN 55 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.67