============================================================================= 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 -28.578 -8.533 1.824 -99.200 -91.000 PHE 16 1.000 0.439 -15.407 -3.412 -99.200 -91.000 HIS 23 0.900 -1.924 -8.024 5.474 -99.200 -91.000 TRP 37 1.040 7.480 14.985 -2.728 -99.200 -91.000 TRP6 37 1.020 5.495 13.719 -2.679 -99.200 -91.000 HIS 44 0.900 18.630 14.843 1.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aafA12 MET 1 HA 0.01 -0.11 0.25 -0.75 4.52 3.91 1aafA12 MET 1 HB2 0.01 0.00 0.10 -0.04 2.15 2.22 1aafA12 MET 1 HB3 0.02 -0.00 0.02 -0.04 2.03 2.02 1aafA12 MET 1 HG2 0.01 0.01 0.02 -0.04 2.63 2.63 1aafA12 MET 1 HG3 0.01 -0.01 0.06 -0.04 2.56 2.58 1aafA12 MET 1 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1aafA12 GLN 2 H 0.01 0.08 0.15 -0.55 8.47 8.16 1aafA12 GLN 2 HA 0.01 0.09 0.42 -0.75 4.36 4.12 1aafA12 GLN 2 HB2 -0.00 -0.04 0.19 -0.04 2.15 2.26 1aafA12 GLN 2 HB3 0.00 0.18 -0.16 -0.04 2.02 2.01 1aafA12 GLN 2 HG2 0.00 -0.02 -0.07 -0.04 2.40 2.27 1aafA12 GLN 2 HG3 -0.00 -0.03 -0.01 -0.04 2.39 2.31 1aafA12 GLN 2 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1aafA12 GLN 2 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1aafA12 ARG 3 H 0.01 0.14 0.14 -0.55 8.46 8.19 1aafA12 ARG 3 HA -0.02 0.16 0.93 -0.75 4.34 4.66 1aafA12 ARG 3 HB2 -0.00 -0.01 0.07 -0.04 1.90 1.92 1aafA12 ARG 3 HB3 -0.01 0.07 0.02 -0.04 1.80 1.83 1aafA12 ARG 3 HG2 -0.00 -0.17 -0.57 -0.04 1.67 0.89 1aafA12 ARG 3 HG3 -0.00 0.01 -0.05 -0.04 1.67 1.59 1aafA12 ARG 3 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.10 1aafA12 ARG 3 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1aafA12 GLY 4 H -0.05 0.21 0.15 -0.55 8.43 8.20 1aafA12 GLY 4 HA2 0.02 0.22 0.78 -0.51 4.01 4.52 1aafA12 GLY 4 HA3 -0.02 0.01 0.31 -0.51 4.01 3.80 1aafA12 ASN 5 H -0.09 0.21 0.10 -0.55 8.53 8.20 1aafA12 ASN 5 HA -0.29 -0.01 0.45 -0.75 4.76 4.15 1aafA12 ASN 5 HB2 -0.06 0.25 0.07 -0.04 2.88 3.09 1aafA12 ASN 5 HB3 0.00 -0.02 -0.07 -0.04 2.79 2.66 1aafA12 ASN 5 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1aafA12 ASN 5 HD22 0.01 0.01 -0.04 -0.04 7.74 7.67 1aafA12 PHE 6 H -0.39 0.14 0.03 -0.55 8.34 7.56 1aafA12 PHE 6 HA 0.00 0.06 0.45 -0.75 4.62 4.38 1aafA12 PHE 6 HB2 0.00 -0.00 0.00 -0.04 3.15 3.11 1aafA12 PHE 6 HB3 0.00 0.13 0.19 -0.04 3.06 3.35 1aafA12 PHE 6 HD2 0.00 0.14 -0.07 -0.04 7.28 7.31 1aafA12 PHE 6 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1aafA12 PHE 6 HZ 0.00 0.03 -0.03 -0.04 7.32 7.27 1aafA12 ARG 7 H 0.06 0.32 0.20 -0.55 8.46 8.48 1aafA12 ARG 7 HA 0.08 0.11 0.42 -0.75 4.34 4.20 1aafA12 ARG 7 HB2 -0.03 -0.10 -0.16 -0.04 1.90 1.57 1aafA12 ARG 7 HB3 0.01 0.07 0.16 -0.04 1.80 2.00 1aafA12 ARG 7 HG2 0.02 -0.01 0.09 -0.04 1.67 1.72 1aafA12 ARG 7 HG3 0.07 0.05 0.27 -0.04 1.67 2.02 1aafA12 ARG 7 HD2 -0.11 -0.17 -0.30 -0.04 3.22 2.60 1aafA12 ARG 7 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1aafA12 ASN 8 H 0.03 0.19 0.19 -0.55 8.53 8.40 1aafA12 ASN 8 HA 0.02 0.18 0.94 -0.75 4.76 5.15 1aafA12 ASN 8 HB2 0.03 0.00 -0.00 -0.04 2.88 2.87 1aafA12 ASN 8 HB3 0.02 0.06 0.10 -0.04 2.79 2.92 1aafA12 ASN 8 HD21 0.03 0.02 -0.05 -0.04 7.03 6.98 1aafA12 ASN 8 HD22 0.03 0.01 -0.09 -0.04 7.74 7.65 1aafA12 GLN 9 H 0.02 0.15 0.11 -0.55 8.47 8.20 1aafA12 GLN 9 HA 0.01 0.20 0.85 -0.75 4.36 4.67 1aafA12 GLN 9 HB2 0.01 0.10 -0.10 -0.04 2.15 2.12 1aafA12 GLN 9 HB3 0.01 -0.07 0.08 -0.04 2.02 2.01 1aafA12 GLN 9 HG2 0.01 -0.00 -0.02 -0.04 2.40 2.36 1aafA12 GLN 9 HG3 0.01 0.03 -0.04 -0.04 2.39 2.35 1aafA12 GLN 9 HE21 0.01 0.02 -0.08 -0.04 6.97 6.88 1aafA12 GLN 9 HE22 0.00 0.02 -0.12 -0.04 7.69 7.55 1aafA12 ARG 10 H 0.01 0.05 -0.04 -0.55 8.46 7.93 1aafA12 ARG 10 HA 0.01 0.25 0.88 -0.75 4.34 4.73 1aafA12 ARG 10 HB2 0.01 -0.15 0.18 -0.04 1.90 1.90 1aafA12 ARG 10 HB3 0.01 0.05 0.07 -0.04 1.80 1.88 1aafA12 ARG 10 HG2 0.01 0.07 -0.05 -0.04 1.67 1.67 1aafA12 ARG 10 HG3 0.01 -0.02 -0.39 -0.04 1.67 1.22 1aafA12 ARG 10 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 1aafA12 ARG 10 HD3 0.01 0.03 -0.03 -0.04 3.22 3.18 1aafA12 LYS 11 H 0.01 0.09 0.13 -0.55 8.42 8.10 1aafA12 LYS 11 HA 0.01 -0.01 0.42 -0.75 4.32 3.99 1aafA12 LYS 11 HB2 0.02 -0.09 -0.17 -0.04 1.87 1.58 1aafA12 LYS 11 HB3 0.02 0.14 0.25 -0.04 1.79 2.16 1aafA12 LYS 11 HG2 0.03 -0.01 -0.00 -0.04 1.46 1.44 1aafA12 LYS 11 HG3 0.02 -0.02 -0.10 -0.04 1.46 1.32 1aafA12 LYS 11 HD2 0.04 0.03 0.00 -0.04 1.69 1.72 1aafA12 LYS 11 HD3 0.02 -0.01 0.06 -0.04 1.68 1.71 1aafA12 LYS 11 HE2 0.02 -0.08 0.02 -0.04 2.99 2.90 1aafA12 LYS 11 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 1aafA12 ILE 12 H -0.01 0.17 0.11 -0.55 8.25 7.97 1aafA12 ILE 12 HA -0.03 0.09 0.75 -0.75 4.18 4.23 1aafA12 ILE 12 HB -0.01 0.12 -0.45 -0.04 1.89 1.51 1aafA12 ILE 12 HG12 -0.04 0.01 -0.10 -0.04 1.49 1.32 1aafA12 ILE 12 HG13 -0.02 0.02 -0.11 -0.04 1.21 1.07 1aafA12 ILE 12 HG23 -0.01 -0.00 -0.01 -0.04 0.93 0.86 1aafA12 ILE 12 HD13 -0.04 -0.04 -0.24 -0.04 0.88 0.53 1aafA12 ILE 13 H -0.08 0.23 -0.05 -0.55 8.25 7.79 1aafA12 ILE 13 HA -0.08 0.06 0.58 -0.75 4.18 3.99 1aafA12 ILE 13 HB -0.04 0.19 -0.13 -0.04 1.89 1.87 1aafA12 ILE 13 HG12 -0.11 -0.01 0.12 -0.04 1.49 1.45 1aafA12 ILE 13 HG13 -0.06 0.01 0.14 -0.04 1.21 1.25 1aafA12 ILE 13 HG23 -0.07 0.01 -0.03 -0.04 0.93 0.79 1aafA12 ILE 13 HD13 -0.01 -0.00 0.04 -0.04 0.88 0.87 1aafA12 LYS 14 H -0.12 0.12 0.13 -0.55 8.42 8.00 1aafA12 LYS 14 HA -0.18 0.18 0.48 -0.75 4.32 4.05 1aafA12 LYS 14 HB2 -0.17 0.05 0.22 -0.04 1.87 1.92 1aafA12 LYS 14 HB3 -0.14 -0.05 -0.01 -0.04 1.79 1.55 1aafA12 LYS 14 HG2 -0.39 0.11 0.00 -0.04 1.46 1.14 1aafA12 LYS 14 HG3 -0.20 0.04 -0.05 -0.04 1.46 1.20 1aafA12 LYS 14 HD2 -0.11 -0.02 -0.11 -0.04 1.69 1.40 1aafA12 LYS 14 HD3 -0.14 -0.25 -0.50 -0.04 1.68 0.74 1aafA12 LYS 14 HE2 -0.30 0.18 0.03 -0.04 2.99 2.86 1aafA12 LYS 14 HE3 -0.17 -0.02 -0.04 -0.04 2.99 2.71 1aafA12 CYS 15 H -0.24 0.55 0.42 -0.55 8.50 8.68 1aafA12 CYS 15 HA -0.17 -0.02 0.93 -0.75 4.58 4.56 1aafA12 CYS 15 HB2 -0.42 0.29 -0.32 -0.04 2.97 2.48 1aafA12 CYS 15 HB3 -0.21 0.05 -0.02 -0.04 2.97 2.75 1aafA12 PHE 16 H -0.13 0.20 0.14 -0.55 8.34 8.00 1aafA12 PHE 16 HA -0.01 0.15 0.00 -0.75 4.62 4.01 1aafA12 PHE 16 HB2 0.00 -0.07 0.04 -0.04 3.15 3.08 1aafA12 PHE 16 HB3 0.00 0.07 0.01 -0.04 3.06 3.10 1aafA12 PHE 16 HD2 -0.00 -0.01 0.02 -0.04 7.28 7.24 1aafA12 PHE 16 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.33 1aafA12 PHE 16 HZ -0.01 0.00 -0.00 -0.04 7.32 7.27 1aafA12 ASN 17 H 0.10 -0.07 -0.43 -0.55 8.53 7.58 1aafA12 ASN 17 HA 0.10 0.23 0.53 -0.75 4.76 4.86 1aafA12 ASN 17 HB2 0.10 -0.06 0.05 -0.04 2.88 2.93 1aafA12 ASN 17 HB3 0.11 -0.12 0.08 -0.04 2.79 2.82 1aafA12 ASN 17 HD21 0.06 -0.12 -0.21 -0.04 7.03 6.72 1aafA12 ASN 17 HD22 0.04 0.11 -0.10 -0.04 7.74 7.75 1aafA12 CYS 18 H 0.09 -0.07 0.03 -0.55 8.50 8.00 1aafA12 CYS 18 HA 0.06 0.28 0.81 -0.75 4.58 4.98 1aafA12 CYS 18 HB2 0.07 0.04 -0.01 -0.04 2.97 3.04 1aafA12 CYS 18 HB3 0.09 0.05 0.02 -0.04 2.97 3.09 1aafA12 GLY 19 H 0.03 0.11 -0.01 -0.55 8.43 8.01 1aafA12 GLY 19 HA2 0.01 0.07 0.25 -0.51 4.01 3.83 1aafA12 GLY 19 HA3 0.01 0.18 0.64 -0.51 4.01 4.33 1aafA12 LYS 20 H -0.00 0.03 -0.18 -0.55 8.42 7.72 1aafA12 LYS 20 HA -0.05 0.13 0.52 -0.75 4.32 4.18 1aafA12 LYS 20 HB2 0.04 0.02 0.10 -0.04 1.87 1.98 1aafA12 LYS 20 HB3 -0.05 -0.18 0.20 -0.04 1.79 1.71 1aafA12 LYS 20 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.51 1aafA12 LYS 20 HG3 0.01 0.09 0.03 -0.04 1.46 1.56 1aafA12 LYS 20 HD2 0.03 0.07 0.02 -0.04 1.69 1.77 1aafA12 LYS 20 HD3 0.09 -0.01 0.02 -0.04 1.68 1.74 1aafA12 LYS 20 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 1aafA12 LYS 20 HE3 0.04 0.05 0.02 -0.04 2.99 3.06 1aafA12 GLU 21 H -0.10 0.12 0.22 -0.55 8.60 8.29 1aafA12 GLU 21 HA -0.19 -0.00 1.01 -0.75 4.29 4.36 1aafA12 GLU 21 HB2 -0.10 0.02 0.09 -0.04 2.09 2.06 1aafA12 GLU 21 HB3 -0.09 0.08 -0.02 -0.04 1.99 1.92 1aafA12 GLU 21 HG2 -0.05 0.02 0.02 -0.04 2.34 2.29 1aafA12 GLU 21 HG3 -0.06 -0.00 -0.23 -0.04 2.34 2.00 1aafA12 GLY 22 H -0.11 -0.03 0.18 -0.55 8.43 7.93 1aafA12 GLY 22 HA2 -0.04 0.10 0.34 -0.51 4.01 3.89 1aafA12 GLY 22 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 1aafA12 HIS 23 H -0.52 -0.05 -0.52 -0.55 8.41 6.78 1aafA12 HIS 23 HA -0.02 0.26 0.72 -0.75 4.63 4.84 1aafA12 HIS 23 HB2 -0.01 -0.03 0.10 -0.04 3.26 3.29 1aafA12 HIS 23 HB3 -0.01 0.05 -0.13 -0.04 3.20 3.07 1aafA12 HIS 23 HD2 -0.00 0.22 -0.32 -0.04 6.97 6.82 1aafA12 HIS 23 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.63 1aafA12 ILE 24 H 0.12 0.20 0.09 -0.55 8.25 8.12 1aafA12 ILE 24 HA -0.07 0.25 0.71 -0.75 4.18 4.32 1aafA12 ILE 24 HB 0.01 -0.11 0.13 -0.04 1.89 1.88 1aafA12 ILE 24 HG12 0.05 -0.23 -0.03 -0.04 1.49 1.24 1aafA12 ILE 24 HG13 0.02 0.22 0.06 -0.04 1.21 1.47 1aafA12 ILE 24 HG23 -0.04 0.07 -0.06 -0.04 0.93 0.87 1aafA12 ILE 24 HD13 0.03 0.01 0.03 -0.04 0.88 0.92 1aafA12 ALA 25 H 0.02 0.29 0.18 -0.55 8.40 8.35 1aafA12 ALA 25 HA 0.12 0.10 0.22 -0.75 4.34 4.03 1aafA12 ALA 25 HB3 0.10 0.03 0.14 -0.04 1.41 1.63 1aafA12 LYS 26 H 0.05 0.08 -0.02 -0.55 8.42 7.99 1aafA12 LYS 26 HA 0.04 0.14 0.47 -0.75 4.32 4.22 1aafA12 LYS 26 HB2 0.04 -0.02 0.09 -0.04 1.87 1.93 1aafA12 LYS 26 HB3 0.03 0.02 -0.02 -0.04 1.79 1.78 1aafA12 LYS 26 HG2 0.02 0.01 -0.09 -0.04 1.46 1.37 1aafA12 LYS 26 HG3 0.03 0.06 0.09 -0.04 1.46 1.60 1aafA12 LYS 26 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1aafA12 LYS 26 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1aafA12 LYS 26 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1aafA12 LYS 26 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 1aafA12 ASN 27 H 0.07 0.00 -0.81 -0.55 8.53 7.24 1aafA12 ASN 27 HA 0.03 0.18 0.75 -0.75 4.76 4.97 1aafA12 ASN 27 HB2 0.05 -0.05 0.01 -0.04 2.88 2.84 1aafA12 ASN 27 HB3 0.09 0.02 -0.02 -0.04 2.79 2.83 1aafA12 ASN 27 HD21 0.04 -0.03 0.03 -0.04 7.03 7.03 1aafA12 ASN 27 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 1aafA12 CYS 28 H 0.07 0.04 -0.28 -0.55 8.50 7.79 1aafA12 CYS 28 HA -0.06 0.01 0.46 -0.75 4.58 4.23 1aafA12 CYS 28 HB2 0.22 0.08 -0.05 -0.04 2.97 3.18 1aafA12 CYS 28 HB3 0.09 0.08 0.19 -0.04 2.97 3.30 1aafA12 ARG 29 H -0.05 0.14 0.18 -0.55 8.46 8.18 1aafA12 ARG 29 HA 0.00 0.25 0.77 -0.75 4.34 4.61 1aafA12 ARG 29 HB2 -0.00 0.00 0.16 -0.04 1.90 2.02 1aafA12 ARG 29 HB3 -0.00 0.04 -0.05 -0.04 1.80 1.75 1aafA12 ARG 29 HG2 -0.04 -0.05 0.11 -0.04 1.67 1.65 1aafA12 ARG 29 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.64 1aafA12 ARG 29 HD2 -0.00 0.02 -0.12 -0.04 3.22 3.07 1aafA12 ARG 29 HD3 -0.02 0.15 0.04 -0.04 3.22 3.34 1aafA12 ALA 30 H -0.01 -0.03 -0.31 -0.55 8.40 7.50 1aafA12 ALA 30 HA -0.03 -0.00 0.01 -0.75 4.34 3.57 1aafA12 ALA 30 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 1aafA12 PRO 31 HA 0.01 0.17 0.75 -0.51 4.44 4.86 1aafA12 PRO 31 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 1aafA12 PRO 31 HB3 0.01 0.07 0.09 -0.04 2.02 2.16 1aafA12 PRO 31 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 1aafA12 PRO 31 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 1aafA12 PRO 31 HD2 -0.00 0.04 0.16 -0.04 3.68 3.84 1aafA12 PRO 31 HD3 -0.01 0.12 0.11 -0.04 3.65 3.82 1aafA12 ARG 32 H 0.01 0.10 -0.08 -0.55 8.46 7.94 1aafA12 ARG 32 HA 0.01 0.00 0.34 -0.75 4.34 3.94 1aafA12 ARG 32 HB2 0.01 0.01 -0.35 -0.04 1.90 1.54 1aafA12 ARG 32 HB3 0.01 -0.02 0.19 -0.04 1.80 1.94 1aafA12 ARG 32 HG2 0.02 0.17 0.29 -0.04 1.67 2.10 1aafA12 ARG 32 HG3 0.02 -0.00 0.08 -0.04 1.67 1.73 1aafA12 ARG 32 HD2 0.02 -0.02 0.05 -0.04 3.22 3.22 1aafA12 ARG 32 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1aafA12 LYS 33 H 0.01 0.28 0.18 -0.55 8.42 8.33 1aafA12 LYS 33 HA -0.00 0.09 0.25 -0.75 4.32 3.90 1aafA12 LYS 33 HB2 -0.02 -0.01 0.22 -0.04 1.87 2.02 1aafA12 LYS 33 HB3 -0.01 0.28 0.29 -0.04 1.79 2.31 1aafA12 LYS 33 HG2 0.01 -0.22 -0.12 -0.04 1.46 1.10 1aafA12 LYS 33 HG3 0.01 0.02 -0.11 -0.04 1.46 1.33 1aafA12 LYS 33 HD2 -0.01 0.11 -0.06 -0.04 1.69 1.69 1aafA12 LYS 33 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.53 1aafA12 LYS 33 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.86 1aafA12 LYS 33 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 1aafA12 ARG 34 H -0.01 0.34 0.21 -0.55 8.46 8.45 1aafA12 ARG 34 HA 0.04 0.06 0.40 -0.75 4.34 4.09 1aafA12 ARG 34 HB2 0.02 -0.10 0.05 -0.04 1.90 1.84 1aafA12 ARG 34 HB3 0.02 0.22 0.17 -0.04 1.80 2.17 1aafA12 ARG 34 HG2 0.00 -0.09 -0.32 -0.04 1.67 1.22 1aafA12 ARG 34 HG3 -0.00 -0.01 -0.25 -0.04 1.67 1.37 1aafA12 ARG 34 HD2 0.00 -0.00 -0.09 -0.04 3.22 3.09 1aafA12 ARG 34 HD3 0.01 0.04 -0.09 -0.04 3.22 3.14 1aafA12 GLY 35 H 0.04 0.10 0.12 -0.55 8.43 8.14 1aafA12 GLY 35 HA2 -0.01 -0.04 0.23 -0.51 4.01 3.69 1aafA12 GLY 35 HA3 -0.02 0.35 0.61 -0.51 4.01 4.44 1aafA12 CYS 36 H -0.05 0.55 -0.18 -0.55 8.50 8.27 1aafA12 CYS 36 HA 0.10 -0.01 0.53 -0.75 4.58 4.44 1aafA12 CYS 36 HB2 -0.17 0.44 0.32 -0.04 2.97 3.52 1aafA12 CYS 36 HB3 -0.05 -0.28 0.18 -0.04 2.97 2.78 1aafA12 TRP 37 H 0.28 0.05 0.23 -0.55 7.97 7.98 1aafA12 TRP 37 HA 0.01 0.21 0.47 -0.75 4.62 4.55 1aafA12 TRP 37 HB2 0.01 0.06 0.08 -0.04 3.23 3.34 1aafA12 TRP 37 HB3 0.02 -0.09 0.07 -0.04 3.23 3.19 1aafA12 TRP 37 HD1 0.01 -0.02 -0.43 -0.04 7.22 6.74 1aafA12 TRP 37 HE1 0.01 0.01 -0.02 -0.04 10.20 10.16 1aafA12 TRP 37 HE3 0.00 -0.00 -0.01 -0.04 7.59 7.54 1aafA12 TRP 37 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1aafA12 TRP 37 HZ3 0.00 0.01 -0.01 -0.04 7.13 7.08 1aafA12 TRP 37 HH2 0.00 0.01 -0.01 -0.04 7.19 7.16 1aafA12 LYS 38 H 0.21 -0.16 -0.22 -0.55 8.42 7.71 1aafA12 LYS 38 HA 0.19 0.20 0.63 -0.75 4.32 4.58 1aafA12 LYS 38 HB2 0.18 -0.01 0.04 -0.04 1.87 2.03 1aafA12 LYS 38 HB3 0.16 -0.18 -0.01 -0.04 1.79 1.71 1aafA12 LYS 38 HG2 0.09 -0.04 -0.33 -0.04 1.46 1.13 1aafA12 LYS 38 HG3 0.08 0.14 -0.28 -0.04 1.46 1.36 1aafA12 LYS 38 HD2 0.07 -0.09 -0.08 -0.04 1.69 1.55 1aafA12 LYS 38 HD3 0.12 0.08 -0.02 -0.04 1.68 1.82 1aafA12 LYS 38 HE2 0.08 -0.06 -0.04 -0.04 2.99 2.93 1aafA12 LYS 38 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1aafA12 CYS 39 H 0.11 -0.08 -0.10 -0.55 8.50 7.88 1aafA12 CYS 39 HA 0.02 0.33 0.72 -0.75 4.58 4.89 1aafA12 CYS 39 HB2 0.05 0.08 0.08 -0.04 2.97 3.13 1aafA12 CYS 39 HB3 0.10 0.06 -0.05 -0.04 2.97 3.04 1aafA12 GLY 40 H -0.01 -0.03 -0.15 -0.55 8.43 7.70 1aafA12 GLY 40 HA2 -0.07 0.18 0.30 -0.51 4.01 3.90 1aafA12 GLY 40 HA3 -0.06 0.19 0.69 -0.51 4.01 4.32 1aafA12 LYS 41 H -0.06 -0.02 -0.41 -0.55 8.42 7.38 1aafA12 LYS 41 HA -0.07 0.16 0.49 -0.75 4.32 4.14 1aafA12 LYS 41 HB2 -0.06 0.12 0.02 -0.04 1.87 1.90 1aafA12 LYS 41 HB3 -0.27 -0.07 0.05 -0.04 1.79 1.47 1aafA12 LYS 41 HG2 -0.08 0.08 -0.04 -0.04 1.46 1.39 1aafA12 LYS 41 HG3 -0.15 -0.25 -0.15 -0.04 1.46 0.87 1aafA12 LYS 41 HD2 -0.05 0.02 -0.01 -0.04 1.69 1.61 1aafA12 LYS 41 HD3 -0.05 0.03 0.07 -0.04 1.68 1.69 1aafA12 LYS 41 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1aafA12 LYS 41 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1aafA12 GLU 42 H -0.07 0.28 0.18 -0.55 8.60 8.44 1aafA12 GLU 42 HA -0.06 -0.00 0.58 -0.75 4.29 4.05 1aafA12 GLU 42 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1aafA12 GLU 42 HB3 -0.03 0.14 0.10 -0.04 1.99 2.16 1aafA12 GLU 42 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.26 1aafA12 GLU 42 HG3 -0.02 0.00 0.09 -0.04 2.34 2.37 1aafA12 GLY 43 H -0.22 0.14 -0.59 -0.55 8.43 7.21 1aafA12 GLY 43 HA2 -0.03 0.22 0.77 -0.51 4.01 4.46 1aafA12 GLY 43 HA3 -0.05 0.03 0.29 -0.51 4.01 3.77 1aafA12 HIS 44 H -0.15 0.16 -0.03 -0.55 8.41 7.84 1aafA12 HIS 44 HA 0.02 0.06 0.36 -0.75 4.63 4.31 1aafA12 HIS 44 HB2 0.02 -0.14 0.04 -0.04 3.26 3.15 1aafA12 HIS 44 HB3 0.01 0.32 0.10 -0.04 3.20 3.59 1aafA12 HIS 44 HD2 0.03 -0.14 -0.71 -0.04 6.97 6.12 1aafA12 HIS 44 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 1aafA12 GLN 45 H 0.15 0.14 0.09 -0.55 8.47 8.31 1aafA12 GLN 45 HA 0.15 0.20 0.85 -0.75 4.36 4.80 1aafA12 GLN 45 HB2 0.06 -0.11 0.16 -0.04 2.15 2.22 1aafA12 GLN 45 HB3 0.07 0.11 0.11 -0.04 2.02 2.27 1aafA12 GLN 45 HG2 0.04 0.10 0.02 -0.04 2.40 2.53 1aafA12 GLN 45 HG3 0.07 -0.01 0.06 -0.04 2.39 2.46 1aafA12 GLN 45 HE21 0.02 0.07 0.01 -0.04 6.97 7.03 1aafA12 GLN 45 HE22 0.02 0.07 -0.00 -0.04 7.69 7.74 1aafA12 MET 46 H 0.09 0.21 0.16 -0.55 8.47 8.38 1aafA12 MET 46 HA 0.07 0.03 -0.00 -0.75 4.52 3.86 1aafA12 MET 46 HB2 0.06 -0.01 0.16 -0.04 2.15 2.32 1aafA12 MET 46 HB3 0.02 0.04 0.16 -0.04 2.03 2.22 1aafA12 MET 46 HG2 0.01 0.07 0.03 -0.04 2.63 2.70 1aafA12 MET 46 HG3 0.04 -0.04 0.08 -0.04 2.56 2.60 1aafA12 MET 46 HE3 0.00 0.02 -0.01 -0.04 2.10 2.07 1aafA12 LYS 47 H 0.02 0.02 -0.27 -0.55 8.42 7.64 1aafA12 LYS 47 HA -0.02 0.11 0.18 -0.75 4.32 3.83 1aafA12 LYS 47 HB2 0.00 -0.02 0.05 -0.04 1.87 1.86 1aafA12 LYS 47 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.69 1aafA12 LYS 47 HG2 -0.00 -0.00 -0.04 -0.04 1.46 1.38 1aafA12 LYS 47 HG3 -0.01 0.05 -0.24 -0.04 1.46 1.22 1aafA12 LYS 47 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 1aafA12 LYS 47 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1aafA12 LYS 47 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1aafA12 LYS 47 HE3 -0.02 0.02 0.10 -0.04 2.99 3.05 1aafA12 ASP 48 H -0.05 0.28 -0.12 -0.55 8.40 7.96 1aafA12 ASP 48 HA -0.12 0.25 0.80 -0.75 4.63 4.81 1aafA12 ASP 48 HB2 0.04 -0.15 0.15 -0.04 2.71 2.71 1aafA12 ASP 48 HB3 0.02 0.04 0.21 -0.04 2.70 2.93 1aafA12 CYS 49 H -0.26 0.33 -0.58 -0.55 8.50 7.44 1aafA12 CYS 49 HA -1.09 0.02 0.34 -0.75 4.58 3.10 1aafA12 CYS 49 HB2 -0.09 -0.03 -0.06 -0.04 2.97 2.75 1aafA12 CYS 49 HB3 -0.08 0.06 -0.03 -0.04 2.97 2.88 1aafA12 THR 50 H -0.06 0.10 0.14 -0.55 8.28 7.92 1aafA12 THR 50 HA -0.04 0.21 0.58 -0.75 4.39 4.38 1aafA12 THR 50 HB 0.01 0.00 0.21 -0.04 4.32 4.50 1aafA12 THR 50 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.18 1aafA12 GLU 51 H -0.02 -0.07 -0.59 -0.55 8.60 7.37 1aafA12 GLU 51 HA 0.02 -0.00 0.19 -0.75 4.29 3.75 1aafA12 GLU 51 HB2 0.01 0.06 0.24 -0.04 2.09 2.36 1aafA12 GLU 51 HB3 0.01 -0.09 0.18 -0.04 1.99 2.05 1aafA12 GLU 51 HG2 -0.00 -0.00 -0.04 -0.04 2.34 2.26 1aafA12 GLU 51 HG3 -0.01 0.05 -0.11 -0.04 2.34 2.22 1aafA12 ARG 52 H 0.03 0.16 0.10 -0.55 8.46 8.19 1aafA12 ARG 52 HA 0.03 0.24 0.71 -0.75 4.34 4.56 1aafA12 ARG 52 HB2 0.03 0.12 0.17 -0.04 1.90 2.19 1aafA12 ARG 52 HB3 0.05 -0.06 -0.05 -0.04 1.80 1.70 1aafA12 ARG 52 HG2 0.03 -0.08 0.05 -0.04 1.67 1.64 1aafA12 ARG 52 HG3 0.03 0.06 0.00 -0.04 1.67 1.73 1aafA12 ARG 52 HD2 0.06 0.04 0.01 -0.04 3.22 3.28 1aafA12 ARG 52 HD3 0.07 0.03 0.01 -0.04 3.22 3.30 1aafA12 GLN 53 H 0.02 0.12 -0.29 -0.55 8.47 7.77 1aafA12 GLN 53 HA 0.01 0.25 0.77 -0.75 4.36 4.63 1aafA12 GLN 53 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 1aafA12 GLN 53 HB3 0.01 0.03 0.16 -0.04 2.02 2.17 1aafA12 GLN 53 HG2 0.01 -0.10 0.02 -0.04 2.40 2.29 1aafA12 GLN 53 HG3 0.01 0.02 0.01 -0.04 2.39 2.39 1aafA12 GLN 53 HE21 0.02 -0.11 -0.06 -0.04 6.97 6.78 1aafA12 GLN 53 HE22 0.02 0.07 -0.11 -0.04 7.69 7.63 1aafA12 ALA 54 H 0.01 0.12 -0.57 -0.55 8.40 7.42 1aafA12 ALA 54 HA 0.01 0.21 0.85 -0.75 4.34 4.65 1aafA12 ALA 54 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 1aafA12 ASN 55 H 0.01 0.10 0.02 -0.55 8.53 8.11 1aafA12 ASN 55 HA 0.00 0.03 0.19 -0.75 4.76 4.23 1aafA12 ASN 55 HB2 0.00 0.23 0.15 -0.04 2.88 3.23 1aafA12 ASN 55 HB3 0.00 0.00 0.07 -0.04 2.79 2.82 1aafA12 ASN 55 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 1aafA12 ASN 55 HD22 0.02 -0.05 -0.04 -0.04 7.74 7.64