============================================================================= 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 -18.462 7.372 -0.896 -99.200 -91.000 PHE 16 1.000 -11.010 7.788 10.404 -99.200 -91.000 HIS 23 0.900 -7.638 -2.764 7.263 -99.200 -91.000 TRP 37 1.040 13.847 -2.564 0.004 -99.200 -91.000 TRP6 37 1.020 11.819 -3.754 0.124 -99.200 -91.000 HIS 44 0.900 15.146 -4.334 -10.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aafA16 MET 1 HA -0.00 -0.14 0.13 -0.75 4.52 3.76 1aafA16 MET 1 HB2 0.00 0.03 0.08 -0.04 2.15 2.21 1aafA16 MET 1 HB3 -0.00 -0.03 -0.03 -0.04 2.03 1.93 1aafA16 MET 1 HG2 0.00 0.01 0.02 -0.04 2.63 2.63 1aafA16 MET 1 HG3 0.00 -0.00 0.02 -0.04 2.56 2.54 1aafA16 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1aafA16 GLN 2 H -0.01 0.09 -0.05 -0.55 8.47 7.95 1aafA16 GLN 2 HA -0.03 -0.04 0.39 -0.75 4.36 3.92 1aafA16 GLN 2 HB2 -0.03 0.20 0.36 -0.04 2.15 2.63 1aafA16 GLN 2 HB3 -0.04 -0.04 0.11 -0.04 2.02 2.00 1aafA16 GLN 2 HG2 -0.01 -0.02 -0.41 -0.04 2.40 1.91 1aafA16 GLN 2 HG3 -0.02 -0.00 -0.05 -0.04 2.39 2.28 1aafA16 GLN 2 HE21 -0.03 0.03 0.04 -0.04 6.97 6.96 1aafA16 GLN 2 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.63 1aafA16 ARG 3 H -0.03 0.71 0.24 -0.55 8.46 8.83 1aafA16 ARG 3 HA -0.08 0.01 0.58 -0.75 4.34 4.10 1aafA16 ARG 3 HB2 -0.01 0.08 0.03 -0.04 1.90 1.95 1aafA16 ARG 3 HB3 -0.03 -0.04 -0.11 -0.04 1.80 1.58 1aafA16 ARG 3 HG2 -0.03 0.14 0.03 -0.04 1.67 1.76 1aafA16 ARG 3 HG3 -0.07 -0.11 -0.06 -0.04 1.67 1.39 1aafA16 ARG 3 HD2 -0.03 -0.12 0.14 -0.04 3.22 3.18 1aafA16 ARG 3 HD3 -0.01 0.16 0.19 -0.04 3.22 3.52 1aafA16 GLY 4 H 0.00 0.18 -0.19 -0.55 8.43 7.88 1aafA16 GLY 4 HA2 0.04 0.13 0.46 -0.51 4.01 4.13 1aafA16 GLY 4 HA3 0.03 0.01 0.27 -0.51 4.01 3.81 1aafA16 ASN 5 H 0.06 0.15 0.09 -0.55 8.53 8.28 1aafA16 ASN 5 HA 0.10 0.06 0.55 -0.75 4.76 4.71 1aafA16 ASN 5 HB2 0.08 -0.01 0.15 -0.04 2.88 3.06 1aafA16 ASN 5 HB3 0.12 0.01 -0.05 -0.04 2.79 2.82 1aafA16 ASN 5 HD21 0.04 -0.00 0.03 -0.04 7.03 7.05 1aafA16 ASN 5 HD22 0.03 0.00 0.00 -0.04 7.74 7.74 1aafA16 PHE 6 H 0.14 0.26 0.31 -0.55 8.34 8.50 1aafA16 PHE 6 HA 0.01 0.03 0.39 -0.75 4.62 4.29 1aafA16 PHE 6 HB2 0.01 0.11 -0.46 -0.04 3.15 2.77 1aafA16 PHE 6 HB3 0.00 -0.02 -0.16 -0.04 3.06 2.85 1aafA16 PHE 6 HD2 -0.00 0.10 0.08 -0.04 7.28 7.42 1aafA16 PHE 6 HE2 -0.00 -0.02 0.02 -0.04 7.38 7.33 1aafA16 PHE 6 HZ -0.00 -0.03 0.02 -0.04 7.32 7.27 1aafA16 ARG 7 H -0.36 0.18 0.13 -0.55 8.46 7.86 1aafA16 ARG 7 HA 0.04 0.08 0.44 -0.75 4.34 4.14 1aafA16 ARG 7 HB2 -0.04 -0.03 -0.09 -0.04 1.90 1.71 1aafA16 ARG 7 HB3 -0.01 0.22 0.18 -0.04 1.80 2.14 1aafA16 ARG 7 HG2 -0.10 0.01 -0.35 -0.04 1.67 1.20 1aafA16 ARG 7 HG3 -0.21 -0.03 -0.03 -0.04 1.67 1.36 1aafA16 ARG 7 HD2 -0.04 0.02 -0.09 -0.04 3.22 3.07 1aafA16 ARG 7 HD3 -0.06 -0.00 -0.07 -0.04 3.22 3.04 1aafA16 ASN 8 H 0.00 0.32 0.04 -0.55 8.53 8.35 1aafA16 ASN 8 HA -0.04 -0.03 0.50 -0.75 4.76 4.44 1aafA16 ASN 8 HB2 0.06 -0.05 -0.26 -0.04 2.88 2.59 1aafA16 ASN 8 HB3 0.01 -0.03 0.06 -0.04 2.79 2.80 1aafA16 ASN 8 HD21 -0.04 -0.13 0.18 -0.04 7.03 7.00 1aafA16 ASN 8 HD22 -0.05 -0.01 0.10 -0.04 7.74 7.73 1aafA16 GLN 9 H -0.02 0.10 0.08 -0.55 8.47 8.08 1aafA16 GLN 9 HA -0.02 -0.02 0.36 -0.75 4.36 3.94 1aafA16 GLN 9 HB2 -0.03 0.28 0.16 -0.04 2.15 2.52 1aafA16 GLN 9 HB3 -0.02 -0.18 0.21 -0.04 2.02 1.99 1aafA16 GLN 9 HG2 -0.02 -0.00 0.01 -0.04 2.40 2.35 1aafA16 GLN 9 HG3 -0.01 -0.03 -0.04 -0.04 2.39 2.27 1aafA16 GLN 9 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1aafA16 GLN 9 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 1aafA16 ARG 10 H -0.01 -0.00 0.19 -0.55 8.46 8.08 1aafA16 ARG 10 HA 0.00 0.17 0.37 -0.75 4.34 4.13 1aafA16 ARG 10 HB2 0.03 0.03 0.19 -0.04 1.90 2.11 1aafA16 ARG 10 HB3 0.01 0.17 -0.10 -0.04 1.80 1.84 1aafA16 ARG 10 HG2 0.01 0.02 -0.09 -0.04 1.67 1.57 1aafA16 ARG 10 HG3 0.01 0.04 -0.06 -0.04 1.67 1.61 1aafA16 ARG 10 HD2 -0.01 0.00 -0.43 -0.04 3.22 2.74 1aafA16 ARG 10 HD3 -0.01 -0.10 -0.07 -0.04 3.22 3.00 1aafA16 LYS 11 H -0.01 -0.07 0.21 -0.55 8.42 8.00 1aafA16 LYS 11 HA 0.01 0.25 0.82 -0.75 4.32 4.64 1aafA16 LYS 11 HB2 -0.00 -0.07 0.05 -0.04 1.87 1.80 1aafA16 LYS 11 HB3 -0.01 -0.08 0.16 -0.04 1.79 1.82 1aafA16 LYS 11 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.33 1aafA16 LYS 11 HG3 0.00 0.06 0.01 -0.04 1.46 1.49 1aafA16 LYS 11 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1aafA16 LYS 11 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1aafA16 LYS 11 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1aafA16 LYS 11 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1aafA16 ILE 12 H -0.02 -0.03 0.19 -0.55 8.25 7.85 1aafA16 ILE 12 HA -0.01 0.19 0.75 -0.75 4.18 4.35 1aafA16 ILE 12 HB -0.03 -0.02 0.10 -0.04 1.89 1.90 1aafA16 ILE 12 HG12 -0.01 0.06 0.02 -0.04 1.49 1.52 1aafA16 ILE 12 HG13 -0.01 0.00 -0.10 -0.04 1.21 1.07 1aafA16 ILE 12 HG23 -0.02 0.01 -0.00 -0.04 0.93 0.87 1aafA16 ILE 12 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 1aafA16 ILE 13 H -0.02 0.15 0.09 -0.55 8.25 7.93 1aafA16 ILE 13 HA -0.05 0.18 0.38 -0.75 4.18 3.94 1aafA16 ILE 13 HB 0.02 -0.01 0.13 -0.04 1.89 1.99 1aafA16 ILE 13 HG12 -0.00 -0.01 0.10 -0.04 1.49 1.54 1aafA16 ILE 13 HG13 -0.02 0.02 0.09 -0.04 1.21 1.26 1aafA16 ILE 13 HG23 0.04 0.02 -0.04 -0.04 0.93 0.91 1aafA16 ILE 13 HD13 0.02 -0.01 0.03 -0.04 0.88 0.87 1aafA16 LYS 14 H -0.14 0.36 -0.05 -0.55 8.42 8.03 1aafA16 LYS 14 HA -0.17 0.05 0.47 -0.75 4.32 3.91 1aafA16 LYS 14 HB2 -0.19 0.15 0.12 -0.04 1.87 1.92 1aafA16 LYS 14 HB3 -0.13 -0.08 0.08 -0.04 1.79 1.61 1aafA16 LYS 14 HG2 -0.33 -0.06 -0.08 -0.04 1.46 0.95 1aafA16 LYS 14 HG3 -0.21 0.11 -0.12 -0.04 1.46 1.20 1aafA16 LYS 14 HD2 -0.12 0.12 0.01 -0.04 1.69 1.65 1aafA16 LYS 14 HD3 -0.13 0.07 -0.08 -0.04 1.68 1.50 1aafA16 LYS 14 HE2 -0.06 0.18 0.02 -0.04 2.99 3.08 1aafA16 LYS 14 HE3 -0.09 -0.03 -0.02 -0.04 2.99 2.82 1aafA16 CYS 15 H -0.27 0.45 0.26 -0.55 8.50 8.39 1aafA16 CYS 15 HA -0.13 -0.05 0.63 -0.75 4.58 4.28 1aafA16 CYS 15 HB2 -0.52 0.26 -0.17 -0.04 2.97 2.50 1aafA16 CYS 15 HB3 -0.25 0.01 0.09 -0.04 2.97 2.78 1aafA16 PHE 16 H 0.01 0.19 0.18 -0.55 8.34 8.17 1aafA16 PHE 16 HA -0.00 0.16 0.01 -0.75 4.62 4.04 1aafA16 PHE 16 HB2 0.00 -0.09 0.04 -0.04 3.15 3.07 1aafA16 PHE 16 HB3 0.01 0.09 -0.00 -0.04 3.06 3.11 1aafA16 PHE 16 HD2 0.00 -0.02 0.02 -0.04 7.28 7.25 1aafA16 PHE 16 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1aafA16 PHE 16 HZ -0.00 0.02 -0.05 -0.04 7.32 7.25 1aafA16 ASN 17 H 0.09 -0.09 -0.39 -0.55 8.53 7.60 1aafA16 ASN 17 HA 0.09 0.24 0.56 -0.75 4.76 4.90 1aafA16 ASN 17 HB2 0.10 -0.08 0.05 -0.04 2.88 2.91 1aafA16 ASN 17 HB3 0.09 -0.10 0.08 -0.04 2.79 2.83 1aafA16 ASN 17 HD21 0.06 -0.07 -0.22 -0.04 7.03 6.75 1aafA16 ASN 17 HD22 0.03 0.06 -0.04 -0.04 7.74 7.76 1aafA16 CYS 18 H 0.07 -0.08 0.01 -0.55 8.50 7.95 1aafA16 CYS 18 HA 0.04 0.30 0.84 -0.75 4.58 5.01 1aafA16 CYS 18 HB2 0.06 0.05 0.03 -0.04 2.97 3.07 1aafA16 CYS 18 HB3 0.08 0.04 0.03 -0.04 2.97 3.08 1aafA16 GLY 19 H -0.00 0.09 -0.08 -0.55 8.43 7.89 1aafA16 GLY 19 HA2 -0.03 0.09 0.21 -0.51 4.01 3.76 1aafA16 GLY 19 HA3 -0.02 0.19 0.53 -0.51 4.01 4.19 1aafA16 LYS 20 H -0.02 0.01 -0.34 -0.55 8.42 7.51 1aafA16 LYS 20 HA -0.04 0.10 0.39 -0.75 4.32 4.01 1aafA16 LYS 20 HB2 -0.01 -0.10 -0.08 -0.04 1.87 1.64 1aafA16 LYS 20 HB3 -0.01 0.02 -0.16 -0.04 1.79 1.60 1aafA16 LYS 20 HG2 0.01 0.09 -0.09 -0.04 1.46 1.43 1aafA16 LYS 20 HG3 0.10 -0.00 -0.07 -0.04 1.46 1.44 1aafA16 LYS 20 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 1aafA16 LYS 20 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1aafA16 LYS 20 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1aafA16 LYS 20 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1aafA16 GLU 21 H -0.05 0.20 0.11 -0.55 8.60 8.31 1aafA16 GLU 21 HA -0.13 0.05 0.73 -0.75 4.29 4.19 1aafA16 GLU 21 HB2 -0.06 0.00 0.06 -0.04 2.09 2.05 1aafA16 GLU 21 HB3 -0.06 0.09 0.01 -0.04 1.99 1.99 1aafA16 GLU 21 HG2 -0.02 0.04 0.08 -0.04 2.34 2.39 1aafA16 GLU 21 HG3 -0.03 -0.02 0.23 -0.04 2.34 2.48 1aafA16 GLY 22 H -0.19 0.19 0.16 -0.55 8.43 8.05 1aafA16 GLY 22 HA2 -0.03 0.07 0.42 -0.51 4.01 3.96 1aafA16 GLY 22 HA3 -0.01 0.05 0.24 -0.51 4.01 3.78 1aafA16 HIS 23 H -0.46 0.07 0.05 -0.55 8.41 7.53 1aafA16 HIS 23 HA -0.01 0.25 0.81 -0.75 4.63 4.93 1aafA16 HIS 23 HB2 -0.00 -0.03 0.16 -0.04 3.26 3.35 1aafA16 HIS 23 HB3 -0.01 0.04 0.03 -0.04 3.20 3.22 1aafA16 HIS 23 HD2 0.00 0.28 -0.31 -0.04 6.97 6.89 1aafA16 HIS 23 HE1 -0.01 0.00 -0.10 -0.04 7.75 7.60 1aafA16 ILE 24 H 0.13 0.17 0.08 -0.55 8.25 8.07 1aafA16 ILE 24 HA -0.05 0.32 0.82 -0.75 4.18 4.53 1aafA16 ILE 24 HB 0.04 -0.08 0.07 -0.04 1.89 1.89 1aafA16 ILE 24 HG12 0.06 0.02 0.00 -0.04 1.49 1.54 1aafA16 ILE 24 HG13 0.07 -0.24 -0.36 -0.04 1.21 0.64 1aafA16 ILE 24 HG23 0.00 0.06 -0.13 -0.04 0.93 0.83 1aafA16 ILE 24 HD13 0.03 0.03 -0.05 -0.04 0.88 0.85 1aafA16 ALA 25 H 0.07 0.28 0.16 -0.55 8.40 8.36 1aafA16 ALA 25 HA 0.12 0.10 -0.04 -0.75 4.34 3.77 1aafA16 ALA 25 HB3 0.12 0.01 0.16 -0.04 1.41 1.66 1aafA16 LYS 26 H 0.07 0.09 -0.02 -0.55 8.42 8.00 1aafA16 LYS 26 HA 0.04 0.10 0.23 -0.75 4.32 3.94 1aafA16 LYS 26 HB2 0.04 -0.01 0.08 -0.04 1.87 1.94 1aafA16 LYS 26 HB3 0.04 -0.02 -0.09 -0.04 1.79 1.68 1aafA16 LYS 26 HG2 0.02 0.04 0.14 -0.04 1.46 1.62 1aafA16 LYS 26 HG3 0.02 0.01 0.03 -0.04 1.46 1.47 1aafA16 LYS 26 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 1aafA16 LYS 26 HD3 0.02 -0.02 -0.21 -0.04 1.68 1.44 1aafA16 LYS 26 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1aafA16 LYS 26 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1aafA16 ASN 27 H 0.08 0.17 -0.75 -0.55 8.53 7.49 1aafA16 ASN 27 HA 0.02 0.24 0.88 -0.75 4.76 5.14 1aafA16 ASN 27 HB2 0.04 -0.05 -0.14 -0.04 2.88 2.69 1aafA16 ASN 27 HB3 0.06 -0.04 0.08 -0.04 2.79 2.85 1aafA16 ASN 27 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 1aafA16 ASN 27 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 1aafA16 CYS 28 H 0.05 0.48 -0.12 -0.55 8.50 8.36 1aafA16 CYS 28 HA -0.07 0.09 0.60 -0.75 4.58 4.45 1aafA16 CYS 28 HB2 0.15 -0.02 -0.06 -0.04 2.97 2.99 1aafA16 CYS 28 HB3 0.06 0.12 0.23 -0.04 2.97 3.35 1aafA16 ARG 29 H -0.08 0.26 -0.02 -0.55 8.46 8.07 1aafA16 ARG 29 HA -0.02 0.24 0.88 -0.75 4.34 4.68 1aafA16 ARG 29 HB2 -0.04 -0.03 0.09 -0.04 1.90 1.88 1aafA16 ARG 29 HB3 -0.03 -0.00 0.16 -0.04 1.80 1.88 1aafA16 ARG 29 HG2 -0.03 0.01 -0.09 -0.04 1.67 1.53 1aafA16 ARG 29 HG3 -0.03 -0.04 -0.01 -0.04 1.67 1.55 1aafA16 ARG 29 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1aafA16 ARG 29 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1aafA16 ALA 30 H -0.02 0.14 -0.53 -0.55 8.40 7.44 1aafA16 ALA 30 HA -0.04 0.01 0.41 -0.75 4.34 3.96 1aafA16 ALA 30 HB3 0.02 0.01 0.01 -0.04 1.41 1.42 1aafA16 PRO 31 HA 0.00 0.08 0.15 -0.51 4.44 4.15 1aafA16 PRO 31 HB2 0.00 -0.05 0.03 -0.04 2.28 2.22 1aafA16 PRO 31 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1aafA16 PRO 31 HG2 0.00 0.06 -0.06 -0.04 2.03 1.98 1aafA16 PRO 31 HG3 -0.00 0.01 0.04 -0.04 2.03 2.03 1aafA16 PRO 31 HD2 0.00 0.07 0.12 -0.04 3.68 3.83 1aafA16 PRO 31 HD3 -0.03 0.12 0.20 -0.04 3.65 3.90 1aafA16 ARG 32 H 0.01 0.03 0.05 -0.55 8.46 8.00 1aafA16 ARG 32 HA 0.02 -0.08 0.39 -0.75 4.34 3.91 1aafA16 ARG 32 HB2 0.01 -0.06 -0.33 -0.04 1.90 1.47 1aafA16 ARG 32 HB3 0.01 0.13 0.34 -0.04 1.80 2.24 1aafA16 ARG 32 HG2 0.01 0.02 0.04 -0.04 1.67 1.69 1aafA16 ARG 32 HG3 0.01 -0.04 0.06 -0.04 1.67 1.66 1aafA16 ARG 32 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 1aafA16 ARG 32 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 1aafA16 LYS 33 H 0.03 0.02 -0.13 -0.55 8.42 7.79 1aafA16 LYS 33 HA 0.03 -0.02 0.08 -0.75 4.32 3.65 1aafA16 LYS 33 HB2 0.01 0.17 -0.14 -0.04 1.87 1.88 1aafA16 LYS 33 HB3 0.01 -0.08 0.19 -0.04 1.79 1.87 1aafA16 LYS 33 HG2 0.01 0.27 0.23 -0.04 1.46 1.93 1aafA16 LYS 33 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1aafA16 LYS 33 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1aafA16 LYS 33 HD3 0.02 -0.08 -0.03 -0.04 1.68 1.55 1aafA16 LYS 33 HE2 0.02 -0.13 -0.07 -0.04 2.99 2.77 1aafA16 LYS 33 HE3 0.01 0.12 -0.04 -0.04 2.99 3.04 1aafA16 ARG 34 H 0.05 0.18 0.08 -0.55 8.46 8.22 1aafA16 ARG 34 HA 0.17 0.02 0.21 -0.75 4.34 3.99 1aafA16 ARG 34 HB2 0.27 0.03 0.03 -0.04 1.90 2.19 1aafA16 ARG 34 HB3 0.21 0.28 0.34 -0.04 1.80 2.59 1aafA16 ARG 34 HG2 0.07 -0.19 -0.08 -0.04 1.67 1.43 1aafA16 ARG 34 HG3 0.08 0.01 -0.08 -0.04 1.67 1.64 1aafA16 ARG 34 HD2 0.16 0.04 -0.03 -0.04 3.22 3.35 1aafA16 ARG 34 HD3 0.08 0.06 -0.17 -0.04 3.22 3.15 1aafA16 GLY 35 H 0.17 0.12 -0.04 -0.55 8.43 8.13 1aafA16 GLY 35 HA2 -0.03 0.19 0.94 -0.51 4.01 4.60 1aafA16 GLY 35 HA3 -0.02 0.05 0.44 -0.51 4.01 3.97 1aafA16 CYS 36 H -0.14 0.60 0.36 -0.55 8.50 8.77 1aafA16 CYS 36 HA -0.34 0.16 0.99 -0.75 4.58 4.64 1aafA16 CYS 36 HB2 -0.59 0.25 0.02 -0.04 2.97 2.60 1aafA16 CYS 36 HB3 -0.32 -0.08 0.22 -0.04 2.97 2.75 1aafA16 TRP 37 H -0.20 0.32 0.09 -0.55 7.97 7.63 1aafA16 TRP 37 HA -0.02 0.16 -0.07 -0.75 4.62 3.93 1aafA16 TRP 37 HB2 -0.01 0.09 0.12 -0.04 3.23 3.39 1aafA16 TRP 37 HB3 -0.01 -0.03 -0.00 -0.04 3.23 3.14 1aafA16 TRP 37 HD1 0.00 0.05 -0.16 -0.04 7.22 7.07 1aafA16 TRP 37 HE1 0.00 0.01 -0.02 -0.04 10.20 10.16 1aafA16 TRP 37 HE3 -0.01 -0.07 0.04 -0.04 7.59 7.50 1aafA16 TRP 37 HZ2 0.00 0.00 0.02 -0.04 7.44 7.43 1aafA16 TRP 37 HZ3 -0.01 0.04 0.05 -0.04 7.13 7.17 1aafA16 TRP 37 HH2 -0.00 0.01 0.03 -0.04 7.19 7.19 1aafA16 LYS 38 H -0.08 -0.03 -0.54 -0.55 8.42 7.22 1aafA16 LYS 38 HA 0.11 0.24 0.83 -0.75 4.32 4.74 1aafA16 LYS 38 HB2 -0.07 -0.01 0.05 -0.04 1.87 1.79 1aafA16 LYS 38 HB3 -0.02 -0.19 0.10 -0.04 1.79 1.63 1aafA16 LYS 38 HG2 0.00 0.00 -0.05 -0.04 1.46 1.37 1aafA16 LYS 38 HG3 0.03 0.07 -0.36 -0.04 1.46 1.16 1aafA16 LYS 38 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1aafA16 LYS 38 HD3 0.03 0.02 -0.02 -0.04 1.68 1.66 1aafA16 LYS 38 HE2 0.05 0.01 0.01 -0.04 2.99 3.03 1aafA16 LYS 38 HE3 0.07 0.03 0.08 -0.04 2.99 3.13 1aafA16 CYS 39 H 0.03 -0.00 0.07 -0.55 8.50 8.05 1aafA16 CYS 39 HA 0.04 0.19 0.65 -0.75 4.58 4.71 1aafA16 CYS 39 HB2 0.06 0.08 -0.03 -0.04 2.97 3.03 1aafA16 CYS 39 HB3 0.06 0.01 0.06 -0.04 2.97 3.06 1aafA16 GLY 40 H 0.02 0.19 0.07 -0.55 8.43 8.17 1aafA16 GLY 40 HA2 0.05 0.03 0.10 -0.51 4.01 3.67 1aafA16 GLY 40 HA3 0.03 0.21 0.54 -0.51 4.01 4.28 1aafA16 LYS 41 H -0.03 -0.06 0.16 -0.55 8.42 7.94 1aafA16 LYS 41 HA -0.02 0.28 0.74 -0.75 4.32 4.57 1aafA16 LYS 41 HB2 0.02 -0.06 -0.01 -0.04 1.87 1.78 1aafA16 LYS 41 HB3 -0.03 -0.01 0.04 -0.04 1.79 1.76 1aafA16 LYS 41 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1aafA16 LYS 41 HG3 0.02 0.07 -0.27 -0.04 1.46 1.23 1aafA16 LYS 41 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.65 1aafA16 LYS 41 HD3 0.03 0.03 -0.04 -0.04 1.68 1.66 1aafA16 LYS 41 HE2 0.04 0.04 -0.06 -0.04 2.99 2.96 1aafA16 LYS 41 HE3 0.03 0.05 -0.11 -0.04 2.99 2.93 1aafA16 GLU 42 H -0.04 0.26 0.12 -0.55 8.60 8.39 1aafA16 GLU 42 HA -0.10 0.00 0.99 -0.75 4.29 4.43 1aafA16 GLU 42 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 1aafA16 GLU 42 HB3 -0.03 0.03 -0.08 -0.04 1.99 1.88 1aafA16 GLU 42 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 1aafA16 GLU 42 HG3 -0.02 -0.01 0.24 -0.04 2.34 2.51 1aafA16 GLY 43 H -0.21 0.03 0.14 -0.55 8.43 7.83 1aafA16 GLY 43 HA2 -0.04 0.04 0.20 -0.51 4.01 3.70 1aafA16 GLY 43 HA3 -0.01 0.21 0.81 -0.51 4.01 4.50 1aafA16 HIS 44 H -0.20 0.11 0.19 -0.55 8.41 7.97 1aafA16 HIS 44 HA -0.05 0.11 0.37 -0.75 4.63 4.30 1aafA16 HIS 44 HB2 -0.05 -0.08 0.07 -0.04 3.26 3.15 1aafA16 HIS 44 HB3 -0.04 0.32 0.06 -0.04 3.20 3.50 1aafA16 HIS 44 HD2 -0.10 0.06 -0.51 -0.04 6.97 6.38 1aafA16 HIS 44 HE1 -0.03 0.04 -0.11 -0.04 7.75 7.61 1aafA16 GLN 45 H 0.10 0.20 0.14 -0.55 8.47 8.36 1aafA16 GLN 45 HA -0.13 0.23 0.82 -0.75 4.36 4.52 1aafA16 GLN 45 HB2 -0.08 0.05 -0.05 -0.04 2.15 2.04 1aafA16 GLN 45 HB3 -0.09 -0.07 0.13 -0.04 2.02 1.95 1aafA16 GLN 45 HG2 -0.19 0.07 0.07 -0.04 2.40 2.31 1aafA16 GLN 45 HG3 -0.34 -0.17 0.20 -0.04 2.39 2.04 1aafA16 GLN 45 HE21 -0.13 -0.02 0.01 -0.04 6.97 6.78 1aafA16 GLN 45 HE22 -0.11 0.08 -0.02 -0.04 7.69 7.60 1aafA16 MET 46 H -0.18 0.23 0.17 -0.55 8.47 8.15 1aafA16 MET 46 HA -0.05 0.10 0.45 -0.75 4.52 4.27 1aafA16 MET 46 HB2 -0.18 -0.02 0.19 -0.04 2.15 2.10 1aafA16 MET 46 HB3 -0.08 0.05 0.10 -0.04 2.03 2.06 1aafA16 MET 46 HG2 -0.07 -0.05 0.09 -0.04 2.63 2.56 1aafA16 MET 46 HG3 -0.07 0.04 0.04 -0.04 2.56 2.54 1aafA16 MET 46 HE3 -0.04 0.03 0.09 -0.04 2.10 2.14 1aafA16 LYS 47 H -0.06 0.07 -0.08 -0.55 8.42 7.79 1aafA16 LYS 47 HA -0.04 0.13 0.12 -0.75 4.32 3.78 1aafA16 LYS 47 HB2 -0.04 -0.05 0.11 -0.04 1.87 1.85 1aafA16 LYS 47 HB3 -0.03 0.02 0.02 -0.04 1.79 1.76 1aafA16 LYS 47 HG2 -0.02 0.02 0.05 -0.04 1.46 1.46 1aafA16 LYS 47 HG3 -0.02 0.00 0.03 -0.04 1.46 1.43 1aafA16 LYS 47 HD2 -0.02 0.00 0.00 -0.04 1.69 1.63 1aafA16 LYS 47 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 1aafA16 LYS 47 HE2 -0.03 0.05 0.13 -0.04 2.99 3.09 1aafA16 LYS 47 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.96 1aafA16 ASP 48 H -0.04 -0.00 -0.69 -0.55 8.40 7.12 1aafA16 ASP 48 HA -0.06 0.20 0.68 -0.75 4.63 4.70 1aafA16 ASP 48 HB2 -0.03 -0.03 -0.05 -0.04 2.71 2.56 1aafA16 ASP 48 HB3 -0.03 -0.13 0.01 -0.04 2.70 2.52 1aafA16 CYS 49 H -0.08 0.15 -0.07 -0.55 8.50 7.95 1aafA16 CYS 49 HA -0.46 -0.06 0.44 -0.75 4.58 3.75 1aafA16 CYS 49 HB2 0.01 0.02 -0.05 -0.04 2.97 2.91 1aafA16 CYS 49 HB3 -0.06 0.06 0.19 -0.04 2.97 3.12 1aafA16 THR 50 H -0.20 0.13 0.10 -0.55 8.28 7.76 1aafA16 THR 50 HA -0.06 0.20 0.81 -0.75 4.39 4.59 1aafA16 THR 50 HB -0.05 0.00 0.07 -0.04 4.32 4.30 1aafA16 THR 50 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.05 1aafA16 GLU 51 H -0.12 0.01 -0.08 -0.55 8.60 7.86 1aafA16 GLU 51 HA -0.04 -0.04 0.35 -0.75 4.29 3.82 1aafA16 GLU 51 HB2 -0.03 0.23 -0.04 -0.04 2.09 2.22 1aafA16 GLU 51 HB3 -0.02 0.06 0.14 -0.04 1.99 2.13 1aafA16 GLU 51 HG2 -0.00 -0.06 -0.01 -0.04 2.34 2.23 1aafA16 GLU 51 HG3 -0.01 0.00 -0.15 -0.04 2.34 2.13 1aafA16 ARG 52 H -0.03 0.53 0.54 -0.55 8.46 8.94 1aafA16 ARG 52 HA -0.04 0.04 0.37 -0.75 4.34 3.95 1aafA16 ARG 52 HB2 -0.01 -0.04 -0.14 -0.04 1.90 1.66 1aafA16 ARG 52 HB3 -0.01 0.04 0.06 -0.04 1.80 1.85 1aafA16 ARG 52 HG2 -0.01 0.10 0.10 -0.04 1.67 1.82 1aafA16 ARG 52 HG3 -0.02 -0.07 0.18 -0.04 1.67 1.72 1aafA16 ARG 52 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1aafA16 ARG 52 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 1aafA16 GLN 53 H -0.02 0.12 0.13 -0.55 8.47 8.15 1aafA16 GLN 53 HA -0.02 0.23 0.92 -0.75 4.36 4.74 1aafA16 GLN 53 HB2 -0.02 -0.14 0.14 -0.04 2.15 2.09 1aafA16 GLN 53 HB3 -0.03 0.09 -0.10 -0.04 2.02 1.93 1aafA16 GLN 53 HG2 -0.03 0.03 -0.08 -0.04 2.40 2.27 1aafA16 GLN 53 HG3 -0.02 -0.01 -0.15 -0.04 2.39 2.16 1aafA16 GLN 53 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.87 1aafA16 GLN 53 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.59 1aafA16 ALA 54 H -0.01 0.08 0.14 -0.55 8.40 8.06 1aafA16 ALA 54 HA -0.01 0.03 0.38 -0.75 4.34 3.99 1aafA16 ALA 54 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 1aafA16 ASN 55 H -0.01 0.10 0.07 -0.55 8.53 8.15 1aafA16 ASN 55 HA -0.01 0.23 0.52 -0.75 4.76 4.75 1aafA16 ASN 55 HB2 -0.00 -0.01 0.10 -0.04 2.88 2.92 1aafA16 ASN 55 HB3 -0.00 0.04 0.07 -0.04 2.79 2.85 1aafA16 ASN 55 HD21 -0.00 0.01 0.01 -0.04 7.03 7.00 1aafA16 ASN 55 HD22 -0.00 0.01 -0.02 -0.04 7.74 7.68