============================================================================= 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 0.850 -15.214 8.270 -99.200 -91.000 PHE 16 1.000 1.431 -13.241 2.448 -99.200 -91.000 HIS 23 0.900 -3.192 -4.730 -5.178 -99.200 -91.000 TRP 37 1.040 7.077 6.911 -8.341 -99.200 -91.000 TRP6 37 1.020 8.154 7.528 -10.342 -99.200 -91.000 HIS 44 0.900 -1.689 8.195 -0.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aafA14 MET 1 HA 0.01 -0.01 0.20 -0.75 4.52 3.96 1aafA14 MET 1 HB2 0.01 0.01 -0.01 -0.04 2.15 2.12 1aafA14 MET 1 HB3 0.01 0.01 0.05 -0.04 2.03 2.05 1aafA14 MET 1 HG2 0.01 -0.00 0.04 -0.04 2.63 2.63 1aafA14 MET 1 HG3 0.01 -0.11 0.07 -0.04 2.56 2.49 1aafA14 MET 1 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 1aafA14 GLN 2 H 0.01 0.14 0.01 -0.55 8.47 8.08 1aafA14 GLN 2 HA 0.01 0.12 0.52 -0.75 4.36 4.25 1aafA14 GLN 2 HB2 0.01 0.00 -0.25 -0.04 2.15 1.87 1aafA14 GLN 2 HB3 0.01 -0.09 0.04 -0.04 2.02 1.94 1aafA14 GLN 2 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.32 1aafA14 GLN 2 HG3 0.01 -0.05 0.00 -0.04 2.39 2.31 1aafA14 GLN 2 HE21 0.01 -0.08 -0.01 -0.04 6.97 6.85 1aafA14 GLN 2 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 1aafA14 ARG 3 H 0.02 0.31 0.20 -0.55 8.46 8.43 1aafA14 ARG 3 HA 0.01 0.12 0.53 -0.75 4.34 4.25 1aafA14 ARG 3 HB2 0.01 0.21 -0.27 -0.04 1.90 1.81 1aafA14 ARG 3 HB3 0.02 -0.04 -0.11 -0.04 1.80 1.63 1aafA14 ARG 3 HG2 0.00 0.05 0.02 -0.04 1.67 1.71 1aafA14 ARG 3 HG3 0.02 -0.28 0.07 -0.04 1.67 1.44 1aafA14 ARG 3 HD2 0.01 -0.06 0.16 -0.04 3.22 3.29 1aafA14 ARG 3 HD3 0.00 0.22 0.17 -0.04 3.22 3.57 1aafA14 GLY 4 H 0.02 0.14 0.12 -0.55 8.43 8.16 1aafA14 GLY 4 HA2 0.03 0.11 0.42 -0.51 4.01 4.05 1aafA14 GLY 4 HA3 0.04 0.01 0.22 -0.51 4.01 3.77 1aafA14 ASN 5 H 0.04 -0.13 -0.41 -0.55 8.53 7.49 1aafA14 ASN 5 HA 0.08 -0.09 0.26 -0.75 4.76 4.25 1aafA14 ASN 5 HB2 0.06 0.00 -0.20 -0.04 2.88 2.69 1aafA14 ASN 5 HB3 0.07 0.23 0.22 -0.04 2.79 3.28 1aafA14 ASN 5 HD21 0.15 0.07 -0.09 -0.04 7.03 7.11 1aafA14 ASN 5 HD22 0.15 -0.03 -0.10 -0.04 7.74 7.72 1aafA14 PHE 6 H 0.07 0.03 0.01 -0.55 8.34 7.89 1aafA14 PHE 6 HA 0.07 -0.06 0.32 -0.75 4.62 4.20 1aafA14 PHE 6 HB2 0.02 -0.01 -0.42 -0.04 3.15 2.70 1aafA14 PHE 6 HB3 0.00 0.07 -0.07 -0.04 3.06 3.02 1aafA14 PHE 6 HD2 -0.01 0.08 -0.18 -0.04 7.28 7.13 1aafA14 PHE 6 HE2 -0.11 0.01 -0.01 -0.04 7.38 7.23 1aafA14 PHE 6 HZ -0.16 -0.01 -0.01 -0.04 7.32 7.11 1aafA14 ARG 7 H 0.06 0.09 -0.00 -0.55 8.46 8.06 1aafA14 ARG 7 HA 0.09 -0.00 0.28 -0.75 4.34 3.96 1aafA14 ARG 7 HB2 0.06 -0.04 0.03 -0.04 1.90 1.91 1aafA14 ARG 7 HB3 0.07 0.01 0.13 -0.04 1.80 1.97 1aafA14 ARG 7 HG2 0.05 0.11 -0.34 -0.04 1.67 1.45 1aafA14 ARG 7 HG3 0.04 -0.04 -0.18 -0.04 1.67 1.45 1aafA14 ARG 7 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.14 1aafA14 ARG 7 HD3 0.02 0.06 -0.07 -0.04 3.22 3.19 1aafA14 ASN 8 H 0.09 0.17 0.24 -0.55 8.53 8.48 1aafA14 ASN 8 HA 0.03 0.17 0.79 -0.75 4.76 5.00 1aafA14 ASN 8 HB2 0.06 0.26 0.16 -0.04 2.88 3.32 1aafA14 ASN 8 HB3 0.02 -0.06 0.10 -0.04 2.79 2.81 1aafA14 ASN 8 HD21 -0.05 -0.01 0.12 -0.04 7.03 7.05 1aafA14 ASN 8 HD22 -0.11 -0.03 0.03 -0.04 7.74 7.59 1aafA14 GLN 9 H 0.03 0.02 0.09 -0.55 8.47 8.07 1aafA14 GLN 9 HA 0.01 0.25 0.90 -0.75 4.36 4.76 1aafA14 GLN 9 HB2 0.01 0.00 -0.00 -0.04 2.15 2.12 1aafA14 GLN 9 HB3 0.00 0.07 -0.00 -0.04 2.02 2.05 1aafA14 GLN 9 HG2 0.01 0.06 -0.00 -0.04 2.40 2.42 1aafA14 GLN 9 HG3 0.02 -0.01 0.21 -0.04 2.39 2.57 1aafA14 GLN 9 HE21 0.02 0.13 0.17 -0.04 6.97 7.24 1aafA14 GLN 9 HE22 0.01 0.01 0.05 -0.04 7.69 7.72 1aafA14 ARG 10 H 0.02 0.17 0.19 -0.55 8.46 8.29 1aafA14 ARG 10 HA 0.02 0.18 0.72 -0.75 4.34 4.51 1aafA14 ARG 10 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 1aafA14 ARG 10 HB3 0.01 0.03 0.08 -0.04 1.80 1.88 1aafA14 ARG 10 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 1aafA14 ARG 10 HG3 0.01 0.16 0.06 -0.04 1.67 1.86 1aafA14 ARG 10 HD2 0.01 -0.05 -0.12 -0.04 3.22 3.02 1aafA14 ARG 10 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1aafA14 LYS 11 H 0.01 0.31 0.13 -0.55 8.42 8.32 1aafA14 LYS 11 HA 0.02 0.09 0.35 -0.75 4.32 4.01 1aafA14 LYS 11 HB2 0.02 0.08 -0.49 -0.04 1.87 1.44 1aafA14 LYS 11 HB3 0.02 0.10 -0.25 -0.04 1.79 1.62 1aafA14 LYS 11 HG2 0.02 -0.07 0.16 -0.04 1.46 1.53 1aafA14 LYS 11 HG3 0.02 0.10 0.12 -0.04 1.46 1.65 1aafA14 LYS 11 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 1aafA14 LYS 11 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 1aafA14 LYS 11 HE2 0.02 0.05 0.03 -0.04 2.99 3.04 1aafA14 LYS 11 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.89 1aafA14 ILE 12 H 0.01 0.14 0.06 -0.55 8.25 7.92 1aafA14 ILE 12 HA 0.01 0.05 0.46 -0.75 4.18 3.94 1aafA14 ILE 12 HB 0.01 0.01 0.13 -0.04 1.89 2.00 1aafA14 ILE 12 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.38 1aafA14 ILE 12 HG13 0.01 0.07 0.02 -0.04 1.21 1.27 1aafA14 ILE 12 HG23 0.01 -0.01 0.04 -0.04 0.93 0.92 1aafA14 ILE 12 HD13 0.02 0.00 0.02 -0.04 0.88 0.88 1aafA14 ILE 13 H 0.01 0.15 0.26 -0.55 8.25 8.11 1aafA14 ILE 13 HA 0.00 0.00 0.40 -0.75 4.18 3.82 1aafA14 ILE 13 HB 0.01 0.04 0.19 -0.04 1.89 2.08 1aafA14 ILE 13 HG12 -0.00 -0.02 0.05 -0.04 1.49 1.48 1aafA14 ILE 13 HG13 0.00 -0.01 0.02 -0.04 1.21 1.19 1aafA14 ILE 13 HG23 0.00 -0.00 0.14 -0.04 0.93 1.03 1aafA14 ILE 13 HD13 -0.02 0.02 -0.32 -0.04 0.88 0.53 1aafA14 LYS 14 H -0.01 0.17 0.27 -0.55 8.42 8.29 1aafA14 LYS 14 HA -0.09 -0.11 0.80 -0.75 4.32 4.17 1aafA14 LYS 14 HB2 -0.05 0.01 -0.09 -0.04 1.87 1.70 1aafA14 LYS 14 HB3 -0.03 -0.00 -0.18 -0.04 1.79 1.54 1aafA14 LYS 14 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1aafA14 LYS 14 HG3 -0.00 0.06 0.05 -0.04 1.46 1.53 1aafA14 LYS 14 HD2 -0.00 -0.04 -0.59 -0.04 1.69 1.02 1aafA14 LYS 14 HD3 -0.01 0.05 -0.18 -0.04 1.68 1.49 1aafA14 LYS 14 HE2 0.07 -0.06 -0.19 -0.04 2.99 2.78 1aafA14 LYS 14 HE3 0.03 -0.02 -0.12 -0.04 2.99 2.84 1aafA14 CYS 15 H -0.15 0.49 0.03 -0.55 8.50 8.32 1aafA14 CYS 15 HA -0.05 0.01 0.81 -0.75 4.58 4.59 1aafA14 CYS 15 HB2 -0.58 0.35 -0.09 -0.04 2.97 2.61 1aafA14 CYS 15 HB3 -0.18 -0.11 0.09 -0.04 2.97 2.73 1aafA14 PHE 16 H 0.14 0.09 0.25 -0.55 8.34 8.26 1aafA14 PHE 16 HA -0.07 0.12 0.10 -0.75 4.62 4.01 1aafA14 PHE 16 HB2 -0.05 0.03 0.13 -0.04 3.15 3.22 1aafA14 PHE 16 HB3 -0.03 -0.04 0.06 -0.04 3.06 3.01 1aafA14 PHE 16 HD2 -0.10 -0.03 -0.02 -0.04 7.28 7.09 1aafA14 PHE 16 HE2 -0.25 -0.01 0.02 -0.04 7.38 7.10 1aafA14 PHE 16 HZ -0.19 0.02 0.02 -0.04 7.32 7.13 1aafA14 ASN 17 H 0.04 -0.12 -0.37 -0.55 8.53 7.53 1aafA14 ASN 17 HA -0.13 0.24 0.58 -0.75 4.76 4.70 1aafA14 ASN 17 HB2 0.09 -0.06 0.03 -0.04 2.88 2.90 1aafA14 ASN 17 HB3 0.06 -0.10 -0.01 -0.04 2.79 2.69 1aafA14 ASN 17 HD21 0.02 -0.09 -0.28 -0.04 7.03 6.64 1aafA14 ASN 17 HD22 0.00 0.07 -0.09 -0.04 7.74 7.68 1aafA14 CYS 18 H 0.00 -0.08 0.01 -0.55 8.50 7.89 1aafA14 CYS 18 HA -0.03 0.32 0.91 -0.75 4.58 5.02 1aafA14 CYS 18 HB2 0.02 0.06 0.10 -0.04 2.97 3.11 1aafA14 CYS 18 HB3 0.04 0.08 0.05 -0.04 2.97 3.10 1aafA14 GLY 19 H -0.07 0.13 -0.01 -0.55 8.43 7.93 1aafA14 GLY 19 HA2 -0.09 0.08 0.26 -0.51 4.01 3.75 1aafA14 GLY 19 HA3 -0.06 0.20 0.57 -0.51 4.01 4.21 1aafA14 LYS 20 H -0.03 0.02 -0.43 -0.55 8.42 7.43 1aafA14 LYS 20 HA -0.03 0.08 0.38 -0.75 4.32 4.00 1aafA14 LYS 20 HB2 0.06 -0.07 0.02 -0.04 1.87 1.84 1aafA14 LYS 20 HB3 0.02 0.06 -0.08 -0.04 1.79 1.75 1aafA14 LYS 20 HG2 0.02 0.05 -0.16 -0.04 1.46 1.33 1aafA14 LYS 20 HG3 0.05 -0.02 -0.04 -0.04 1.46 1.40 1aafA14 LYS 20 HD2 0.00 -0.09 -0.03 -0.04 1.69 1.53 1aafA14 LYS 20 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.56 1aafA14 LYS 20 HE2 -0.01 0.04 -0.15 -0.04 2.99 2.83 1aafA14 LYS 20 HE3 -0.00 0.08 -0.02 -0.04 2.99 3.00 1aafA14 GLU 21 H -0.05 0.12 0.16 -0.55 8.60 8.28 1aafA14 GLU 21 HA -0.08 -0.04 0.67 -0.75 4.29 4.08 1aafA14 GLU 21 HB2 -0.02 0.13 0.03 -0.04 2.09 2.18 1aafA14 GLU 21 HB3 -0.03 0.08 0.09 -0.04 1.99 2.08 1aafA14 GLU 21 HG2 -0.04 -0.25 0.21 -0.04 2.34 2.22 1aafA14 GLU 21 HG3 -0.02 0.03 0.09 -0.04 2.34 2.40 1aafA14 GLY 22 H -0.13 0.15 0.22 -0.55 8.43 8.13 1aafA14 GLY 22 HA2 -0.01 0.04 0.44 -0.51 4.01 3.96 1aafA14 GLY 22 HA3 -0.01 0.15 0.45 -0.51 4.01 4.09 1aafA14 HIS 23 H -0.35 0.12 0.03 -0.55 8.41 7.66 1aafA14 HIS 23 HA 0.01 0.23 0.79 -0.75 4.63 4.91 1aafA14 HIS 23 HB2 0.00 -0.06 0.13 -0.04 3.26 3.29 1aafA14 HIS 23 HB3 -0.00 0.07 0.05 -0.04 3.20 3.27 1aafA14 HIS 23 HD2 0.01 0.19 -0.46 -0.04 6.97 6.67 1aafA14 HIS 23 HE1 -0.02 -0.03 -0.08 -0.04 7.75 7.58 1aafA14 ILE 24 H 0.12 0.20 0.11 -0.55 8.25 8.12 1aafA14 ILE 24 HA -0.04 0.26 0.82 -0.75 4.18 4.47 1aafA14 ILE 24 HB 0.03 -0.09 0.08 -0.04 1.89 1.88 1aafA14 ILE 24 HG12 0.06 0.05 0.09 -0.04 1.49 1.66 1aafA14 ILE 24 HG13 0.06 -0.28 -0.10 -0.04 1.21 0.85 1aafA14 ILE 24 HG23 0.01 0.06 -0.06 -0.04 0.93 0.90 1aafA14 ILE 24 HD13 0.03 0.06 -0.00 -0.04 0.88 0.92 1aafA14 ALA 25 H 0.06 0.19 0.19 -0.55 8.40 8.30 1aafA14 ALA 25 HA 0.12 0.06 0.21 -0.75 4.34 3.97 1aafA14 ALA 25 HB3 0.12 0.02 0.15 -0.04 1.41 1.66 1aafA14 LYS 26 H 0.06 -0.03 -0.49 -0.55 8.42 7.41 1aafA14 LYS 26 HA 0.04 0.12 0.17 -0.75 4.32 3.89 1aafA14 LYS 26 HB2 0.03 -0.05 0.04 -0.04 1.87 1.86 1aafA14 LYS 26 HB3 0.04 0.00 -0.05 -0.04 1.79 1.74 1aafA14 LYS 26 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 1aafA14 LYS 26 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 1aafA14 LYS 26 HD2 0.02 0.05 -0.52 -0.04 1.69 1.20 1aafA14 LYS 26 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 1aafA14 LYS 26 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1aafA14 LYS 26 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 1aafA14 ASN 27 H 0.08 0.26 -0.12 -0.55 8.53 8.21 1aafA14 ASN 27 HA 0.02 0.25 0.86 -0.75 4.76 5.13 1aafA14 ASN 27 HB2 0.03 -0.04 0.08 -0.04 2.88 2.91 1aafA14 ASN 27 HB3 0.04 -0.05 0.16 -0.04 2.79 2.90 1aafA14 ASN 27 HD21 0.01 0.08 0.09 -0.04 7.03 7.17 1aafA14 ASN 27 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1aafA14 CYS 28 H 0.06 0.31 -0.64 -0.55 8.50 7.69 1aafA14 CYS 28 HA -0.07 0.06 0.48 -0.75 4.58 4.30 1aafA14 CYS 28 HB2 0.20 -0.00 -0.25 -0.04 2.97 2.88 1aafA14 CYS 28 HB3 0.08 0.20 0.14 -0.04 2.97 3.35 1aafA14 ARG 29 H -0.07 0.18 -0.08 -0.55 8.46 7.93 1aafA14 ARG 29 HA -0.01 0.21 0.74 -0.75 4.34 4.53 1aafA14 ARG 29 HB2 -0.02 -0.00 -0.09 -0.04 1.90 1.75 1aafA14 ARG 29 HB3 -0.03 -0.02 0.18 -0.04 1.80 1.89 1aafA14 ARG 29 HG2 -0.01 0.05 0.09 -0.04 1.67 1.76 1aafA14 ARG 29 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 1aafA14 ARG 29 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1aafA14 ARG 29 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 1aafA14 ALA 30 H -0.02 0.01 -0.19 -0.55 8.40 7.65 1aafA14 ALA 30 HA -0.08 0.02 0.24 -0.75 4.34 3.77 1aafA14 ALA 30 HB3 -0.00 0.06 -0.01 -0.04 1.41 1.42 1aafA14 PRO 31 HA -0.03 0.18 0.69 -0.51 4.44 4.77 1aafA14 PRO 31 HB2 -0.05 -0.05 0.07 -0.04 2.28 2.21 1aafA14 PRO 31 HB3 -0.04 0.08 0.07 -0.04 2.02 2.09 1aafA14 PRO 31 HG2 -0.06 -0.01 -0.18 -0.04 2.03 1.74 1aafA14 PRO 31 HG3 -0.06 0.08 0.00 -0.04 2.03 2.01 1aafA14 PRO 31 HD2 -0.06 -0.02 -0.08 -0.04 3.68 3.48 1aafA14 PRO 31 HD3 -0.07 0.17 0.15 -0.04 3.65 3.86 1aafA14 ARG 32 H -0.04 0.24 -0.03 -0.55 8.46 8.07 1aafA14 ARG 32 HA -0.03 0.08 0.80 -0.75 4.34 4.44 1aafA14 ARG 32 HB2 -0.03 0.02 0.18 -0.04 1.90 2.03 1aafA14 ARG 32 HB3 -0.02 0.02 0.12 -0.04 1.80 1.88 1aafA14 ARG 32 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.61 1aafA14 ARG 32 HG3 -0.02 0.13 -0.40 -0.04 1.67 1.34 1aafA14 ARG 32 HD2 -0.02 -0.05 -0.13 -0.04 3.22 2.97 1aafA14 ARG 32 HD3 -0.03 -0.00 0.08 -0.04 3.22 3.23 1aafA14 LYS 33 H -0.05 0.10 0.04 -0.55 8.42 7.96 1aafA14 LYS 33 HA -0.12 0.22 0.93 -0.75 4.32 4.60 1aafA14 LYS 33 HB2 -0.07 -0.08 -0.08 -0.04 1.87 1.60 1aafA14 LYS 33 HB3 -0.10 0.17 -0.16 -0.04 1.79 1.66 1aafA14 LYS 33 HG2 -0.08 0.00 -0.13 -0.04 1.46 1.21 1aafA14 LYS 33 HG3 -0.08 -0.01 -0.07 -0.04 1.46 1.27 1aafA14 LYS 33 HD2 -0.10 0.00 0.00 -0.04 1.69 1.56 1aafA14 LYS 33 HD3 -0.14 0.03 0.09 -0.04 1.68 1.62 1aafA14 LYS 33 HE2 -0.09 -0.01 0.02 -0.04 2.99 2.87 1aafA14 LYS 33 HE3 -0.09 0.01 0.02 -0.04 2.99 2.90 1aafA14 ARG 34 H -0.05 -0.12 0.08 -0.55 8.46 7.82 1aafA14 ARG 34 HA -0.02 -0.04 0.20 -0.75 4.34 3.72 1aafA14 ARG 34 HB2 0.02 0.01 -0.02 -0.04 1.90 1.87 1aafA14 ARG 34 HB3 -0.03 -0.02 -0.21 -0.04 1.80 1.49 1aafA14 ARG 34 HG2 -0.32 0.31 -0.22 -0.04 1.67 1.39 1aafA14 ARG 34 HG3 -0.11 -0.05 -0.24 -0.04 1.67 1.22 1aafA14 ARG 34 HD2 -0.74 -0.02 -0.15 -0.04 3.22 2.27 1aafA14 ARG 34 HD3 -0.07 -0.05 -0.24 -0.04 3.22 2.83 1aafA14 GLY 35 H -0.01 0.17 -0.14 -0.55 8.43 7.92 1aafA14 GLY 35 HA2 -0.04 0.23 0.89 -0.51 4.01 4.58 1aafA14 GLY 35 HA3 -0.03 -0.11 0.45 -0.51 4.01 3.81 1aafA14 CYS 36 H -0.06 0.30 0.39 -0.55 8.50 8.59 1aafA14 CYS 36 HA 0.08 -0.01 0.57 -0.75 4.58 4.47 1aafA14 CYS 36 HB2 -0.23 0.29 0.17 -0.04 2.97 3.16 1aafA14 CYS 36 HB3 -0.05 -0.15 0.18 -0.04 2.97 2.91 1aafA14 TRP 37 H 0.25 0.25 0.30 -0.55 7.97 8.23 1aafA14 TRP 37 HA -0.00 0.16 0.42 -0.75 4.62 4.44 1aafA14 TRP 37 HB2 -0.00 0.12 0.12 -0.04 3.23 3.42 1aafA14 TRP 37 HB3 0.00 -0.00 0.20 -0.04 3.23 3.39 1aafA14 TRP 37 HD1 -0.01 -0.01 -0.17 -0.04 7.22 6.99 1aafA14 TRP 37 HE1 -0.01 0.00 -0.08 -0.04 10.20 10.08 1aafA14 TRP 37 HE3 0.00 -0.02 0.03 -0.04 7.59 7.56 1aafA14 TRP 37 HZ2 -0.00 0.00 -0.03 -0.04 7.44 7.37 1aafA14 TRP 37 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.08 1aafA14 TRP 37 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.14 1aafA14 LYS 38 H 0.14 -0.08 -0.59 -0.55 8.42 7.33 1aafA14 LYS 38 HA -0.01 0.28 0.83 -0.75 4.32 4.67 1aafA14 LYS 38 HB2 0.11 -0.12 0.03 -0.04 1.87 1.84 1aafA14 LYS 38 HB3 0.05 0.02 0.00 -0.04 1.79 1.82 1aafA14 LYS 38 HG2 0.05 -0.00 -0.01 -0.04 1.46 1.46 1aafA14 LYS 38 HG3 0.03 0.10 0.00 -0.04 1.46 1.55 1aafA14 LYS 38 HD2 0.12 -0.24 -0.34 -0.04 1.69 1.19 1aafA14 LYS 38 HD3 0.09 -0.08 -0.04 -0.04 1.68 1.61 1aafA14 LYS 38 HE2 0.09 -0.01 -0.04 -0.04 2.99 2.99 1aafA14 LYS 38 HE3 0.05 0.04 -0.06 -0.04 2.99 2.98 1aafA14 CYS 39 H 0.10 -0.09 0.05 -0.55 8.50 8.01 1aafA14 CYS 39 HA 0.03 0.30 0.80 -0.75 4.58 4.95 1aafA14 CYS 39 HB2 0.07 0.10 -0.06 -0.04 2.97 3.04 1aafA14 CYS 39 HB3 0.09 -0.02 -0.13 -0.04 2.97 2.87 1aafA14 GLY 40 H 0.09 0.19 0.23 -0.55 8.43 8.40 1aafA14 GLY 40 HA2 0.13 0.05 0.25 -0.51 4.01 3.93 1aafA14 GLY 40 HA3 0.05 0.21 0.77 -0.51 4.01 4.54 1aafA14 LYS 41 H 0.02 -0.01 0.04 -0.55 8.42 7.92 1aafA14 LYS 41 HA -0.02 0.17 0.59 -0.75 4.32 4.31 1aafA14 LYS 41 HB2 -0.01 0.07 0.10 -0.04 1.87 1.99 1aafA14 LYS 41 HB3 -0.30 -0.14 -0.00 -0.04 1.79 1.31 1aafA14 LYS 41 HG2 -0.04 -0.06 0.23 -0.04 1.46 1.54 1aafA14 LYS 41 HG3 0.00 0.12 0.08 -0.04 1.46 1.62 1aafA14 LYS 41 HD2 -0.21 -0.18 0.10 -0.04 1.69 1.35 1aafA14 LYS 41 HD3 -0.07 0.18 0.17 -0.04 1.68 1.93 1aafA14 LYS 41 HE2 0.02 0.04 0.04 -0.04 2.99 3.05 1aafA14 LYS 41 HE3 0.11 0.03 0.02 -0.04 2.99 3.10 1aafA14 GLU 42 H -0.07 0.23 0.18 -0.55 8.60 8.39 1aafA14 GLU 42 HA -0.07 -0.05 0.98 -0.75 4.29 4.40 1aafA14 GLU 42 HB2 -0.02 -0.00 -0.08 -0.04 2.09 1.94 1aafA14 GLU 42 HB3 0.00 0.08 0.04 -0.04 1.99 2.08 1aafA14 GLU 42 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.17 1aafA14 GLU 42 HG3 -0.01 -0.04 -0.35 -0.04 2.34 1.89 1aafA14 GLY 43 H -0.24 -0.07 0.14 -0.55 8.43 7.72 1aafA14 GLY 43 HA2 -0.03 0.32 1.01 -0.51 4.01 4.81 1aafA14 GLY 43 HA3 -0.03 -0.04 0.33 -0.51 4.01 3.75 1aafA14 HIS 44 H -0.43 -0.07 0.05 -0.55 8.41 7.41 1aafA14 HIS 44 HA 0.02 0.21 0.71 -0.75 4.63 4.81 1aafA14 HIS 44 HB2 0.02 -0.09 0.07 -0.04 3.26 3.22 1aafA14 HIS 44 HB3 0.02 0.13 -0.15 -0.04 3.20 3.15 1aafA14 HIS 44 HD2 0.03 -0.04 -0.70 -0.04 6.97 6.21 1aafA14 HIS 44 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 1aafA14 GLN 45 H 0.18 0.16 0.08 -0.55 8.47 8.33 1aafA14 GLN 45 HA 0.14 0.22 0.85 -0.75 4.36 4.82 1aafA14 GLN 45 HB2 0.07 -0.07 0.11 -0.04 2.15 2.22 1aafA14 GLN 45 HB3 0.06 0.13 -0.00 -0.04 2.02 2.17 1aafA14 GLN 45 HG2 0.05 0.11 -0.03 -0.04 2.40 2.48 1aafA14 GLN 45 HG3 0.07 -0.02 -0.04 -0.04 2.39 2.36 1aafA14 GLN 45 HE21 0.07 0.04 0.05 -0.04 6.97 7.09 1aafA14 GLN 45 HE22 0.04 0.08 -0.01 -0.04 7.69 7.76 1aafA14 MET 46 H 0.10 0.22 0.12 -0.55 8.47 8.36 1aafA14 MET 46 HA 0.08 0.02 -0.02 -0.75 4.52 3.85 1aafA14 MET 46 HB2 0.04 0.10 0.12 -0.04 2.15 2.37 1aafA14 MET 46 HB3 0.06 0.01 0.12 -0.04 2.03 2.17 1aafA14 MET 46 HG2 0.04 0.09 0.07 -0.04 2.63 2.79 1aafA14 MET 46 HG3 0.06 -0.11 0.18 -0.04 2.56 2.65 1aafA14 MET 46 HE3 0.02 0.02 -0.04 -0.04 2.10 2.06 1aafA14 LYS 47 H 0.04 0.04 -0.25 -0.55 8.42 7.69 1aafA14 LYS 47 HA 0.00 0.10 0.12 -0.75 4.32 3.78 1aafA14 LYS 47 HB2 0.02 -0.02 0.04 -0.04 1.87 1.87 1aafA14 LYS 47 HB3 0.02 -0.07 -0.01 -0.04 1.79 1.69 1aafA14 LYS 47 HG2 -0.00 0.04 -0.02 -0.04 1.46 1.44 1aafA14 LYS 47 HG3 0.01 -0.00 -0.04 -0.04 1.46 1.39 1aafA14 LYS 47 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.52 1aafA14 LYS 47 HD3 -0.01 0.07 -0.64 -0.04 1.68 1.06 1aafA14 LYS 47 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1aafA14 LYS 47 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1aafA14 ASP 48 H -0.01 0.24 -0.06 -0.55 8.40 8.02 1aafA14 ASP 48 HA -0.10 0.27 0.80 -0.75 4.63 4.85 1aafA14 ASP 48 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.72 1aafA14 ASP 48 HB3 0.00 -0.11 0.16 -0.04 2.70 2.72 1aafA14 CYS 49 H -0.13 0.35 -0.51 -0.55 8.50 7.66 1aafA14 CYS 49 HA -0.62 -0.04 0.24 -0.75 4.58 3.41 1aafA14 CYS 49 HB2 0.00 -0.00 -0.10 -0.04 2.97 2.83 1aafA14 CYS 49 HB3 -0.03 0.10 -0.05 -0.04 2.97 2.95 1aafA14 THR 50 H -0.09 0.04 0.14 -0.55 8.28 7.82 1aafA14 THR 50 HA -0.05 0.27 0.60 -0.75 4.39 4.46 1aafA14 THR 50 HB 0.00 -0.07 0.17 -0.04 4.32 4.38 1aafA14 THR 50 HG23 -0.01 0.01 0.11 -0.04 1.22 1.29 1aafA14 GLU 51 H -0.02 -0.13 -0.59 -0.55 8.60 7.32 1aafA14 GLU 51 HA 0.00 0.06 0.09 -0.75 4.29 3.68 1aafA14 GLU 51 HB2 0.00 -0.01 -0.03 -0.04 2.09 2.01 1aafA14 GLU 51 HB3 -0.00 0.03 -0.08 -0.04 1.99 1.90 1aafA14 GLU 51 HG2 0.00 0.02 0.06 -0.04 2.34 2.39 1aafA14 GLU 51 HG3 0.03 -0.08 -0.08 -0.04 2.34 2.17 1aafA14 ARG 52 H -0.01 0.06 0.16 -0.55 8.46 8.11 1aafA14 ARG 52 HA -0.01 0.21 0.66 -0.75 4.34 4.44 1aafA14 ARG 52 HB2 -0.01 -0.06 -0.10 -0.04 1.90 1.70 1aafA14 ARG 52 HB3 -0.01 -0.02 0.17 -0.04 1.80 1.90 1aafA14 ARG 52 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1aafA14 ARG 52 HG3 -0.01 0.28 -0.18 -0.04 1.67 1.73 1aafA14 ARG 52 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.16 1aafA14 ARG 52 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1aafA14 GLN 53 H -0.01 0.08 0.12 -0.55 8.47 8.12 1aafA14 GLN 53 HA -0.01 0.20 0.80 -0.75 4.36 4.60 1aafA14 GLN 53 HB2 -0.00 -0.05 0.14 -0.04 2.15 2.19 1aafA14 GLN 53 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 1aafA14 GLN 53 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 1aafA14 GLN 53 HG3 -0.01 0.07 0.03 -0.04 2.39 2.43 1aafA14 GLN 53 HE21 -0.01 0.01 0.05 -0.04 6.97 6.98 1aafA14 GLN 53 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1aafA14 ALA 54 H -0.00 0.21 0.12 -0.55 8.40 8.18 1aafA14 ALA 54 HA -0.00 -0.01 0.42 -0.75 4.34 3.99 1aafA14 ALA 54 HB3 -0.00 0.03 -0.16 -0.04 1.41 1.23 1aafA14 ASN 55 H -0.00 0.17 0.03 -0.55 8.53 8.17 1aafA14 ASN 55 HA -0.00 0.21 0.48 -0.75 4.76 4.69 1aafA14 ASN 55 HB2 -0.00 0.12 -0.14 -0.04 2.88 2.81 1aafA14 ASN 55 HB3 -0.00 -0.03 -0.04 -0.04 2.79 2.69 1aafA14 ASN 55 HD21 -0.00 0.04 0.10 -0.04 7.03 7.13 1aafA14 ASN 55 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.73