============================================================================= 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 3.459 24.900 0.597 -99.200 -91.000 PHE 16 1.000 -8.187 6.835 7.460 -99.200 -91.000 HIS 23 0.900 2.243 5.997 3.634 -99.200 -91.000 TRP 37 1.040 -6.950 -14.282 -10.215 -99.200 -91.000 TRP6 37 1.020 -7.224 -14.883 -12.475 -99.200 -91.000 HIS 44 0.900 0.409 -18.791 -1.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aafA4 MET 1 HA -0.02 0.00 0.22 -0.75 4.52 3.97 1aafA4 MET 1 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.12 1aafA4 MET 1 HB3 -0.02 0.02 -0.09 -0.04 2.03 1.90 1aafA4 MET 1 HG2 -0.01 0.01 0.02 -0.04 2.63 2.62 1aafA4 MET 1 HG3 -0.01 -0.00 0.04 -0.04 2.56 2.55 1aafA4 MET 1 HE3 -0.01 0.00 0.00 -0.04 2.10 2.05 1aafA4 GLN 2 H -0.04 0.14 0.08 -0.55 8.47 8.10 1aafA4 GLN 2 HA -0.03 0.23 0.78 -0.75 4.36 4.59 1aafA4 GLN 2 HB2 -0.03 -0.00 0.16 -0.04 2.15 2.24 1aafA4 GLN 2 HB3 -0.03 -0.00 -0.04 -0.04 2.02 1.91 1aafA4 GLN 2 HG2 -0.05 0.00 0.03 -0.04 2.40 2.34 1aafA4 GLN 2 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.32 1aafA4 GLN 2 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1aafA4 GLN 2 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 1aafA4 ARG 3 H -0.06 0.31 -0.24 -0.55 8.46 7.91 1aafA4 ARG 3 HA -0.18 0.16 0.84 -0.75 4.34 4.40 1aafA4 ARG 3 HB2 -0.16 0.02 0.04 -0.04 1.90 1.76 1aafA4 ARG 3 HB3 -0.44 -0.03 0.03 -0.04 1.80 1.33 1aafA4 ARG 3 HG2 -0.15 0.11 -0.42 -0.04 1.67 1.17 1aafA4 ARG 3 HG3 -0.11 -0.02 -0.11 -0.04 1.67 1.39 1aafA4 ARG 3 HD2 -0.17 -0.01 -0.04 -0.04 3.22 2.96 1aafA4 ARG 3 HD3 -0.34 0.00 -0.04 -0.04 3.22 2.80 1aafA4 GLY 4 H -0.12 0.21 -0.05 -0.55 8.43 7.91 1aafA4 GLY 4 HA2 0.07 -0.05 0.34 -0.51 4.01 3.86 1aafA4 GLY 4 HA3 0.02 0.12 0.30 -0.51 4.01 3.94 1aafA4 ASN 5 H 0.25 0.09 0.04 -0.55 8.53 8.36 1aafA4 ASN 5 HA 0.14 -0.02 0.42 -0.75 4.76 4.55 1aafA4 ASN 5 HB2 0.07 0.25 -0.00 -0.04 2.88 3.15 1aafA4 ASN 5 HB3 0.06 -0.01 0.14 -0.04 2.79 2.95 1aafA4 ASN 5 HD21 0.04 0.05 -0.08 -0.04 7.03 7.00 1aafA4 ASN 5 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 1aafA4 PHE 6 H 0.14 0.14 0.12 -0.55 8.34 8.18 1aafA4 PHE 6 HA 0.00 0.17 0.71 -0.75 4.62 4.75 1aafA4 PHE 6 HB2 0.00 0.10 -0.03 -0.04 3.15 3.18 1aafA4 PHE 6 HB3 0.00 0.06 -0.21 -0.04 3.06 2.87 1aafA4 PHE 6 HD2 0.00 0.00 -0.16 -0.04 7.28 7.08 1aafA4 PHE 6 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 1aafA4 PHE 6 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 1aafA4 ARG 7 H 0.09 0.15 0.14 -0.55 8.46 8.29 1aafA4 ARG 7 HA -0.13 0.02 0.58 -0.75 4.34 4.05 1aafA4 ARG 7 HB2 -0.00 -0.03 0.13 -0.04 1.90 1.95 1aafA4 ARG 7 HB3 0.02 0.04 0.14 -0.04 1.80 1.96 1aafA4 ARG 7 HG2 -0.05 -0.11 0.15 -0.04 1.67 1.62 1aafA4 ARG 7 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.63 1aafA4 ARG 7 HD2 0.01 -0.06 0.02 -0.04 3.22 3.14 1aafA4 ARG 7 HD3 -0.00 0.42 -0.04 -0.04 3.22 3.55 1aafA4 ASN 8 H -0.15 0.05 0.18 -0.55 8.53 8.07 1aafA4 ASN 8 HA -0.10 0.12 0.51 -0.75 4.76 4.54 1aafA4 ASN 8 HB2 -0.06 -0.12 0.16 -0.04 2.88 2.81 1aafA4 ASN 8 HB3 -0.23 0.04 0.10 -0.04 2.79 2.65 1aafA4 ASN 8 HD21 -0.03 -0.03 -0.16 -0.04 7.03 6.76 1aafA4 ASN 8 HD22 -0.04 0.01 -0.07 -0.04 7.74 7.60 1aafA4 GLN 9 H 0.02 0.02 0.12 -0.55 8.47 8.08 1aafA4 GLN 9 HA 0.03 0.23 0.88 -0.75 4.36 4.75 1aafA4 GLN 9 HB2 0.07 -0.09 0.14 -0.04 2.15 2.22 1aafA4 GLN 9 HB3 0.03 0.11 0.03 -0.04 2.02 2.16 1aafA4 GLN 9 HG2 0.04 0.07 -0.02 -0.04 2.40 2.44 1aafA4 GLN 9 HG3 0.07 0.05 -0.07 -0.04 2.39 2.40 1aafA4 GLN 9 HE21 0.13 -0.02 -0.03 -0.04 6.97 7.02 1aafA4 GLN 9 HE22 0.08 -0.02 -0.02 -0.04 7.69 7.69 1aafA4 ARG 10 H 0.02 -0.01 0.08 -0.55 8.46 8.00 1aafA4 ARG 10 HA 0.01 -0.10 0.38 -0.75 4.34 3.88 1aafA4 ARG 10 HB2 -0.00 -0.07 -0.33 -0.04 1.90 1.46 1aafA4 ARG 10 HB3 -0.00 0.11 0.19 -0.04 1.80 2.07 1aafA4 ARG 10 HG2 -0.00 0.01 0.04 -0.04 1.67 1.68 1aafA4 ARG 10 HG3 0.00 -0.07 0.11 -0.04 1.67 1.67 1aafA4 ARG 10 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.15 1aafA4 ARG 10 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 1aafA4 LYS 11 H 0.00 0.01 0.07 -0.55 8.42 7.94 1aafA4 LYS 11 HA -0.00 -0.05 0.35 -0.75 4.32 3.87 1aafA4 LYS 11 HB2 0.00 0.27 0.09 -0.04 1.87 2.19 1aafA4 LYS 11 HB3 -0.00 -0.01 0.14 -0.04 1.79 1.87 1aafA4 LYS 11 HG2 0.00 -0.06 -0.37 -0.04 1.46 0.99 1aafA4 LYS 11 HG3 -0.00 0.03 -0.07 -0.04 1.46 1.38 1aafA4 LYS 11 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.67 1aafA4 LYS 11 HD3 -0.00 0.00 0.06 -0.04 1.68 1.70 1aafA4 LYS 11 HE2 0.00 -0.09 0.11 -0.04 2.99 2.97 1aafA4 LYS 11 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 1aafA4 ILE 12 H -0.01 0.12 0.16 -0.55 8.25 7.97 1aafA4 ILE 12 HA 0.00 0.21 0.70 -0.75 4.18 4.34 1aafA4 ILE 12 HB -0.01 0.00 0.03 -0.04 1.89 1.87 1aafA4 ILE 12 HG12 0.01 0.17 -0.36 -0.04 1.49 1.27 1aafA4 ILE 12 HG13 0.00 -0.15 -0.34 -0.04 1.21 0.68 1aafA4 ILE 12 HG23 -0.00 0.05 0.05 -0.04 0.93 0.99 1aafA4 ILE 12 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1aafA4 ILE 13 H -0.02 0.13 0.07 -0.55 8.25 7.88 1aafA4 ILE 13 HA -0.05 0.23 0.95 -0.75 4.18 4.55 1aafA4 ILE 13 HB -0.01 0.06 -0.11 -0.04 1.89 1.79 1aafA4 ILE 13 HG12 -0.09 0.27 0.09 -0.04 1.49 1.72 1aafA4 ILE 13 HG13 -0.06 -0.02 0.15 -0.04 1.21 1.24 1aafA4 ILE 13 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 1aafA4 ILE 13 HD13 0.04 -0.00 0.02 -0.04 0.88 0.89 1aafA4 LYS 14 H -0.13 0.16 0.19 -0.55 8.42 8.08 1aafA4 LYS 14 HA -0.17 -0.02 0.86 -0.75 4.32 4.23 1aafA4 LYS 14 HB2 -0.18 0.24 0.07 -0.04 1.87 1.95 1aafA4 LYS 14 HB3 -0.13 -0.03 -0.00 -0.04 1.79 1.58 1aafA4 LYS 14 HG2 -0.24 -0.09 0.13 -0.04 1.46 1.21 1aafA4 LYS 14 HG3 -0.39 0.02 -0.15 -0.04 1.46 0.90 1aafA4 LYS 14 HD2 -0.13 0.03 -0.01 -0.04 1.69 1.54 1aafA4 LYS 14 HD3 -0.13 -0.02 0.02 -0.04 1.68 1.51 1aafA4 LYS 14 HE2 -0.15 -0.02 -0.01 -0.04 2.99 2.78 1aafA4 LYS 14 HE3 -0.29 -0.00 -0.06 -0.04 2.99 2.60 1aafA4 CYS 15 H -0.25 0.74 0.31 -0.55 8.50 8.75 1aafA4 CYS 15 HA -0.15 0.01 0.79 -0.75 4.58 4.48 1aafA4 CYS 15 HB2 -0.68 0.25 -0.05 -0.04 2.97 2.45 1aafA4 CYS 15 HB3 -0.24 -0.04 0.03 -0.04 2.97 2.68 1aafA4 PHE 16 H 0.10 0.14 0.24 -0.55 8.34 8.27 1aafA4 PHE 16 HA -0.02 0.16 0.08 -0.75 4.62 4.09 1aafA4 PHE 16 HB2 -0.00 -0.09 0.08 -0.04 3.15 3.10 1aafA4 PHE 16 HB3 -0.00 0.08 0.05 -0.04 3.06 3.15 1aafA4 PHE 16 HD2 -0.01 -0.04 0.09 -0.04 7.28 7.28 1aafA4 PHE 16 HE2 -0.01 0.01 0.03 -0.04 7.38 7.37 1aafA4 PHE 16 HZ -0.01 0.01 0.02 -0.04 7.32 7.30 1aafA4 ASN 17 H 0.11 -0.08 -0.27 -0.55 8.53 7.74 1aafA4 ASN 17 HA 0.09 0.24 0.63 -0.75 4.76 4.97 1aafA4 ASN 17 HB2 0.10 -0.09 0.05 -0.04 2.88 2.90 1aafA4 ASN 17 HB3 0.11 -0.09 0.07 -0.04 2.79 2.84 1aafA4 ASN 17 HD21 0.07 -0.10 -0.21 -0.04 7.03 6.74 1aafA4 ASN 17 HD22 0.04 0.12 -0.09 -0.04 7.74 7.78 1aafA4 CYS 18 H 0.07 -0.09 0.01 -0.55 8.50 7.95 1aafA4 CYS 18 HA 0.05 0.32 0.86 -0.75 4.58 5.05 1aafA4 CYS 18 HB2 0.06 0.02 0.02 -0.04 2.97 3.03 1aafA4 CYS 18 HB3 0.09 0.07 0.01 -0.04 2.97 3.10 1aafA4 GLY 19 H -0.01 0.02 -0.09 -0.55 8.43 7.80 1aafA4 GLY 19 HA2 -0.06 0.11 0.31 -0.51 4.01 3.87 1aafA4 GLY 19 HA3 -0.02 0.15 0.50 -0.51 4.01 4.13 1aafA4 LYS 20 H -0.01 0.09 -0.47 -0.55 8.42 7.47 1aafA4 LYS 20 HA -0.03 0.10 0.35 -0.75 4.32 3.98 1aafA4 LYS 20 HB2 0.07 -0.05 0.01 -0.04 1.87 1.86 1aafA4 LYS 20 HB3 0.03 0.06 0.03 -0.04 1.79 1.86 1aafA4 LYS 20 HG2 0.01 -0.00 0.06 -0.04 1.46 1.48 1aafA4 LYS 20 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 1aafA4 LYS 20 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 1aafA4 LYS 20 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 1aafA4 LYS 20 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1aafA4 LYS 20 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1aafA4 GLU 21 H -0.04 0.17 0.17 -0.55 8.60 8.36 1aafA4 GLU 21 HA -0.13 0.03 0.97 -0.75 4.29 4.40 1aafA4 GLU 21 HB2 -0.07 0.01 -0.03 -0.04 2.09 1.96 1aafA4 GLU 21 HB3 -0.06 0.04 0.04 -0.04 1.99 1.96 1aafA4 GLU 21 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1aafA4 GLU 21 HG3 -0.02 -0.02 0.14 -0.04 2.34 2.40 1aafA4 GLY 22 H -0.13 0.45 0.34 -0.55 8.43 8.55 1aafA4 GLY 22 HA2 -0.02 -0.02 0.25 -0.51 4.01 3.71 1aafA4 GLY 22 HA3 0.01 0.19 0.91 -0.51 4.01 4.61 1aafA4 HIS 23 H -0.25 0.20 0.17 -0.55 8.41 7.98 1aafA4 HIS 23 HA 0.00 0.08 0.27 -0.75 4.63 4.23 1aafA4 HIS 23 HB2 0.01 -0.03 0.11 -0.04 3.26 3.31 1aafA4 HIS 23 HB3 0.00 0.21 -0.00 -0.04 3.20 3.37 1aafA4 HIS 23 HD2 0.01 0.16 -0.45 -0.04 6.97 6.64 1aafA4 HIS 23 HE1 -0.00 -0.00 -0.18 -0.04 7.75 7.52 1aafA4 ILE 24 H 0.13 0.21 0.10 -0.55 8.25 8.14 1aafA4 ILE 24 HA 0.01 0.21 0.86 -0.75 4.18 4.51 1aafA4 ILE 24 HB 0.08 -0.06 0.13 -0.04 1.89 2.00 1aafA4 ILE 24 HG12 0.06 0.05 0.04 -0.04 1.49 1.60 1aafA4 ILE 24 HG13 0.08 -0.14 -0.03 -0.04 1.21 1.07 1aafA4 ILE 24 HG23 0.03 0.05 -0.08 -0.04 0.93 0.89 1aafA4 ILE 24 HD13 0.04 0.03 -0.02 -0.04 0.88 0.90 1aafA4 ALA 25 H 0.13 0.20 0.19 -0.55 8.40 8.37 1aafA4 ALA 25 HA 0.14 0.08 -0.01 -0.75 4.34 3.80 1aafA4 ALA 25 HB3 0.13 0.00 0.17 -0.04 1.41 1.66 1aafA4 LYS 26 H 0.07 0.07 -0.07 -0.55 8.42 7.93 1aafA4 LYS 26 HA 0.03 0.16 0.13 -0.75 4.32 3.88 1aafA4 LYS 26 HB2 0.02 0.08 0.07 -0.04 1.87 2.00 1aafA4 LYS 26 HB3 0.03 -0.03 0.08 -0.04 1.79 1.83 1aafA4 LYS 26 HG2 0.03 0.01 -0.00 -0.04 1.46 1.46 1aafA4 LYS 26 HG3 0.05 -0.17 -0.04 -0.04 1.46 1.25 1aafA4 LYS 26 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 1aafA4 LYS 26 HD3 0.02 0.08 -0.39 -0.04 1.68 1.34 1aafA4 LYS 26 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 1aafA4 LYS 26 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1aafA4 ASN 27 H 0.07 0.20 -0.35 -0.55 8.53 7.91 1aafA4 ASN 27 HA 0.01 0.24 0.78 -0.75 4.76 5.04 1aafA4 ASN 27 HB2 0.01 0.02 0.17 -0.04 2.88 3.04 1aafA4 ASN 27 HB3 0.02 -0.02 0.00 -0.04 2.79 2.75 1aafA4 ASN 27 HD21 0.04 0.05 0.02 -0.04 7.03 7.10 1aafA4 ASN 27 HD22 0.08 -0.17 0.08 -0.04 7.74 7.69 1aafA4 CYS 28 H 0.07 0.29 -0.51 -0.55 8.50 7.79 1aafA4 CYS 28 HA -0.06 0.05 0.49 -0.75 4.58 4.31 1aafA4 CYS 28 HB2 0.22 -0.04 -0.18 -0.04 2.97 2.94 1aafA4 CYS 28 HB3 0.09 0.22 0.16 -0.04 2.97 3.39 1aafA4 ARG 29 H -0.06 0.11 0.18 -0.55 8.46 8.14 1aafA4 ARG 29 HA -0.00 0.25 0.68 -0.75 4.34 4.52 1aafA4 ARG 29 HB2 -0.02 -0.01 0.18 -0.04 1.90 2.01 1aafA4 ARG 29 HB3 -0.02 0.05 -0.03 -0.04 1.80 1.77 1aafA4 ARG 29 HG2 -0.03 0.04 -0.06 -0.04 1.67 1.58 1aafA4 ARG 29 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.62 1aafA4 ARG 29 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1aafA4 ARG 29 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 1aafA4 ALA 30 H -0.00 -0.01 -0.16 -0.55 8.40 7.68 1aafA4 ALA 30 HA -0.01 0.00 0.19 -0.75 4.34 3.77 1aafA4 ALA 30 HB3 0.03 0.00 -0.02 -0.04 1.41 1.39 1aafA4 PRO 31 HA 0.00 0.17 0.52 -0.51 4.44 4.62 1aafA4 PRO 31 HB2 0.00 -0.18 0.21 -0.04 2.28 2.28 1aafA4 PRO 31 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 1aafA4 PRO 31 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 1aafA4 PRO 31 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1aafA4 PRO 31 HD2 0.00 0.07 0.08 -0.04 3.68 3.80 1aafA4 PRO 31 HD3 -0.01 0.14 0.16 -0.04 3.65 3.90 1aafA4 ARG 32 H 0.01 0.03 0.06 -0.55 8.46 8.01 1aafA4 ARG 32 HA 0.01 -0.06 0.42 -0.75 4.34 3.96 1aafA4 ARG 32 HB2 0.02 -0.09 -0.11 -0.04 1.90 1.67 1aafA4 ARG 32 HB3 0.02 0.25 0.41 -0.04 1.80 2.43 1aafA4 ARG 32 HG2 0.02 -0.04 0.04 -0.04 1.67 1.65 1aafA4 ARG 32 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 1aafA4 ARG 32 HD2 0.02 0.00 0.05 -0.04 3.22 3.25 1aafA4 ARG 32 HD3 0.02 0.09 0.13 -0.04 3.22 3.43 1aafA4 LYS 33 H 0.01 0.12 0.12 -0.55 8.42 8.12 1aafA4 LYS 33 HA 0.01 0.04 0.46 -0.75 4.32 4.08 1aafA4 LYS 33 HB2 0.01 0.39 -0.19 -0.04 1.87 2.05 1aafA4 LYS 33 HB3 0.00 -0.11 -0.24 -0.04 1.79 1.41 1aafA4 LYS 33 HG2 0.01 -0.08 -0.28 -0.04 1.46 1.07 1aafA4 LYS 33 HG3 0.01 -0.03 0.04 -0.04 1.46 1.45 1aafA4 LYS 33 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1aafA4 LYS 33 HD3 0.01 0.12 -0.08 -0.04 1.68 1.69 1aafA4 LYS 33 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1aafA4 LYS 33 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.80 1aafA4 ARG 34 H 0.01 0.12 0.10 -0.55 8.46 8.14 1aafA4 ARG 34 HA 0.02 0.02 0.29 -0.75 4.34 3.91 1aafA4 ARG 34 HB2 0.01 0.14 -0.35 -0.04 1.90 1.66 1aafA4 ARG 34 HB3 0.03 -0.01 0.23 -0.04 1.80 2.01 1aafA4 ARG 34 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 1aafA4 ARG 34 HG3 0.00 0.05 -0.03 -0.04 1.67 1.64 1aafA4 ARG 34 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 1aafA4 ARG 34 HD3 0.07 -0.07 0.05 -0.04 3.22 3.23 1aafA4 GLY 35 H 0.05 0.07 0.06 -0.55 8.43 8.06 1aafA4 GLY 35 HA2 -0.03 0.17 0.85 -0.51 4.01 4.49 1aafA4 GLY 35 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 1aafA4 CYS 36 H -0.06 0.41 0.25 -0.55 8.50 8.56 1aafA4 CYS 36 HA 0.01 0.08 1.04 -0.75 4.58 4.95 1aafA4 CYS 36 HB2 -0.52 0.21 0.15 -0.04 2.97 2.76 1aafA4 CYS 36 HB3 -0.14 -0.18 0.31 -0.04 2.97 2.91 1aafA4 TRP 37 H 0.25 0.23 0.18 -0.55 7.97 8.08 1aafA4 TRP 37 HA -0.01 0.13 0.20 -0.75 4.62 4.19 1aafA4 TRP 37 HB2 -0.01 -0.03 0.10 -0.04 3.23 3.24 1aafA4 TRP 37 HB3 -0.00 0.08 -0.14 -0.04 3.23 3.12 1aafA4 TRP 37 HD1 -0.01 -0.07 -0.08 -0.04 7.22 7.02 1aafA4 TRP 37 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.14 1aafA4 TRP 37 HE3 0.00 0.01 -0.06 -0.04 7.59 7.50 1aafA4 TRP 37 HZ2 -0.00 0.00 -0.01 -0.04 7.44 7.39 1aafA4 TRP 37 HZ3 0.00 0.02 -0.00 -0.04 7.13 7.10 1aafA4 TRP 37 HH2 -0.00 0.01 -0.00 -0.04 7.19 7.15 1aafA4 LYS 38 H 0.15 -0.01 -0.14 -0.55 8.42 7.87 1aafA4 LYS 38 HA 0.13 0.13 0.57 -0.75 4.32 4.40 1aafA4 LYS 38 HB2 0.13 -0.07 0.13 -0.04 1.87 2.02 1aafA4 LYS 38 HB3 0.11 0.03 -0.11 -0.04 1.79 1.78 1aafA4 LYS 38 HG2 0.10 -0.02 0.06 -0.04 1.46 1.57 1aafA4 LYS 38 HG3 0.08 0.09 -0.02 -0.04 1.46 1.57 1aafA4 LYS 38 HD2 0.05 0.03 -0.18 -0.04 1.69 1.55 1aafA4 LYS 38 HD3 0.06 0.02 0.13 -0.04 1.68 1.85 1aafA4 LYS 38 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 1aafA4 LYS 38 HE3 0.03 0.00 -0.06 -0.04 2.99 2.93 1aafA4 CYS 39 H 0.06 -0.11 -0.13 -0.55 8.50 7.78 1aafA4 CYS 39 HA 0.01 0.27 0.93 -0.75 4.58 5.03 1aafA4 CYS 39 HB2 0.05 0.01 0.09 -0.04 2.97 3.09 1aafA4 CYS 39 HB3 0.08 0.18 0.07 -0.04 2.97 3.25 1aafA4 GLY 40 H -0.01 0.09 0.14 -0.55 8.43 8.10 1aafA4 GLY 40 HA2 -0.11 0.06 0.25 -0.51 4.01 3.70 1aafA4 GLY 40 HA3 -0.09 0.20 0.82 -0.51 4.01 4.43 1aafA4 LYS 41 H -0.01 -0.00 0.20 -0.55 8.42 8.06 1aafA4 LYS 41 HA -0.01 0.24 0.84 -0.75 4.32 4.64 1aafA4 LYS 41 HB2 0.10 -0.01 -0.03 -0.04 1.87 1.89 1aafA4 LYS 41 HB3 0.07 -0.01 -0.04 -0.04 1.79 1.76 1aafA4 LYS 41 HG2 0.04 0.01 -0.05 -0.04 1.46 1.41 1aafA4 LYS 41 HG3 0.01 0.12 -0.12 -0.04 1.46 1.43 1aafA4 LYS 41 HD2 0.05 -0.04 -0.18 -0.04 1.69 1.48 1aafA4 LYS 41 HD3 0.03 0.01 -0.10 -0.04 1.68 1.58 1aafA4 LYS 41 HE2 0.01 0.01 -0.09 -0.04 2.99 2.87 1aafA4 LYS 41 HE3 0.00 0.03 -0.12 -0.04 2.99 2.85 1aafA4 GLU 42 H -0.01 0.27 0.09 -0.55 8.60 8.40 1aafA4 GLU 42 HA -0.07 -0.01 0.97 -0.75 4.29 4.43 1aafA4 GLU 42 HB2 -0.01 0.06 0.23 -0.04 2.09 2.34 1aafA4 GLU 42 HB3 -0.01 0.07 0.12 -0.04 1.99 2.13 1aafA4 GLU 42 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.21 1aafA4 GLU 42 HG3 -0.01 -0.04 -0.22 -0.04 2.34 2.04 1aafA4 GLY 43 H -0.16 0.18 -0.13 -0.55 8.43 7.77 1aafA4 GLY 43 HA2 0.01 0.10 0.22 -0.51 4.01 3.83 1aafA4 GLY 43 HA3 0.05 0.08 0.39 -0.51 4.01 4.03 1aafA4 HIS 44 H -0.20 0.07 -0.12 -0.55 8.41 7.62 1aafA4 HIS 44 HA 0.02 0.02 0.42 -0.75 4.63 4.32 1aafA4 HIS 44 HB2 0.02 0.03 0.04 -0.04 3.26 3.31 1aafA4 HIS 44 HB3 0.01 0.27 0.08 -0.04 3.20 3.52 1aafA4 HIS 44 HD2 0.02 0.06 -0.15 -0.04 6.97 6.86 1aafA4 HIS 44 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.64 1aafA4 GLN 45 H 0.02 0.13 0.08 -0.55 8.47 8.15 1aafA4 GLN 45 HA -0.04 0.24 0.39 -0.75 4.36 4.20 1aafA4 GLN 45 HB2 0.01 0.00 0.23 -0.04 2.15 2.35 1aafA4 GLN 45 HB3 0.00 0.09 0.14 -0.04 2.02 2.21 1aafA4 GLN 45 HG2 0.03 -0.15 -0.06 -0.04 2.40 2.18 1aafA4 GLN 45 HG3 0.02 0.06 0.06 -0.04 2.39 2.49 1aafA4 GLN 45 HE21 0.06 -0.09 0.01 -0.04 6.97 6.90 1aafA4 GLN 45 HE22 0.04 0.09 0.03 -0.04 7.69 7.81 1aafA4 MET 46 H 0.02 0.25 0.26 -0.55 8.47 8.45 1aafA4 MET 46 HA 0.08 0.09 0.50 -0.75 4.52 4.44 1aafA4 MET 46 HB2 0.04 0.01 0.27 -0.04 2.15 2.42 1aafA4 MET 46 HB3 0.05 0.12 0.13 -0.04 2.03 2.29 1aafA4 MET 46 HG2 0.11 0.08 0.18 -0.04 2.63 2.95 1aafA4 MET 46 HG3 0.11 -0.20 0.25 -0.04 2.56 2.68 1aafA4 MET 46 HE3 0.07 0.04 0.03 -0.04 2.10 2.20 1aafA4 LYS 47 H 0.03 0.04 -0.22 -0.55 8.42 7.72 1aafA4 LYS 47 HA 0.03 0.10 0.04 -0.75 4.32 3.74 1aafA4 LYS 47 HB2 0.02 -0.09 0.05 -0.04 1.87 1.81 1aafA4 LYS 47 HB3 0.02 0.07 0.01 -0.04 1.79 1.85 1aafA4 LYS 47 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 1aafA4 LYS 47 HG3 0.01 -0.05 0.05 -0.04 1.46 1.42 1aafA4 LYS 47 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1aafA4 LYS 47 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 1aafA4 LYS 47 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1aafA4 LYS 47 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1aafA4 ASP 48 H 0.07 0.22 -0.63 -0.55 8.40 7.51 1aafA4 ASP 48 HA 0.04 0.18 0.72 -0.75 4.63 4.81 1aafA4 ASP 48 HB2 0.05 -0.09 -0.08 -0.04 2.71 2.56 1aafA4 ASP 48 HB3 0.10 0.04 -0.12 -0.04 2.70 2.68 1aafA4 CYS 49 H 0.11 0.22 -0.09 -0.55 8.50 8.19 1aafA4 CYS 49 HA 0.05 -0.02 0.55 -0.75 4.58 4.41 1aafA4 CYS 49 HB2 0.30 0.07 0.03 -0.04 2.97 3.32 1aafA4 CYS 49 HB3 0.13 -0.02 0.13 -0.04 2.97 3.17 1aafA4 THR 50 H 0.01 0.10 0.13 -0.55 8.28 7.97 1aafA4 THR 50 HA 0.03 0.18 0.73 -0.75 4.39 4.59 1aafA4 THR 50 HB 0.01 -0.03 0.17 -0.04 4.32 4.43 1aafA4 THR 50 HG23 0.02 0.04 -0.04 -0.04 1.22 1.20 1aafA4 GLU 51 H 0.01 0.12 0.06 -0.55 8.60 8.23 1aafA4 GLU 51 HA -0.00 0.14 0.32 -0.75 4.29 3.99 1aafA4 GLU 51 HB2 -0.01 0.03 -0.57 -0.04 2.09 1.50 1aafA4 GLU 51 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 1aafA4 GLU 51 HG2 -0.02 -0.08 0.11 -0.04 2.34 2.31 1aafA4 GLU 51 HG3 -0.01 0.13 0.06 -0.04 2.34 2.48 1aafA4 ARG 52 H -0.03 0.12 0.03 -0.55 8.46 8.03 1aafA4 ARG 52 HA -0.05 -0.01 0.36 -0.75 4.34 3.89 1aafA4 ARG 52 HB2 -0.13 0.21 0.13 -0.04 1.90 2.07 1aafA4 ARG 52 HB3 -0.09 -0.00 0.09 -0.04 1.80 1.75 1aafA4 ARG 52 HG2 -0.14 -0.09 -0.20 -0.04 1.67 1.20 1aafA4 ARG 52 HG3 -0.38 0.02 -0.12 -0.04 1.67 1.16 1aafA4 ARG 52 HD2 -0.12 0.02 -0.03 -0.04 3.22 3.05 1aafA4 ARG 52 HD3 -0.07 -0.01 0.02 -0.04 3.22 3.11 1aafA4 GLN 53 H -0.02 0.12 -0.16 -0.55 8.47 7.86 1aafA4 GLN 53 HA -0.00 0.08 0.51 -0.75 4.36 4.19 1aafA4 GLN 53 HB2 -0.00 -0.08 -0.37 -0.04 2.15 1.66 1aafA4 GLN 53 HB3 -0.00 -0.00 0.14 -0.04 2.02 2.11 1aafA4 GLN 53 HG2 0.01 0.31 0.05 -0.04 2.40 2.73 1aafA4 GLN 53 HG3 0.00 -0.01 -0.02 -0.04 2.39 2.32 1aafA4 GLN 53 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.93 1aafA4 GLN 53 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 1aafA4 ALA 54 H -0.01 0.19 0.07 -0.55 8.40 8.11 1aafA4 ALA 54 HA -0.01 0.22 0.52 -0.75 4.34 4.33 1aafA4 ALA 54 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1aafA4 ASN 55 H -0.01 0.03 -0.09 -0.55 8.53 7.91 1aafA4 ASN 55 HA -0.01 0.08 0.16 -0.75 4.76 4.23 1aafA4 ASN 55 HB2 -0.01 -0.02 -0.37 -0.04 2.88 2.44 1aafA4 ASN 55 HB3 -0.01 0.11 0.13 -0.04 2.79 2.98 1aafA4 ASN 55 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.94 1aafA4 ASN 55 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71