============================================================================= 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 -1.911 -32.677 0.259 -99.200 -91.000 PHE 16 1.000 -9.184 -5.667 -3.896 -99.200 -91.000 HIS 23 0.900 1.982 -5.068 -1.941 -99.200 -91.000 TRP 37 1.040 -6.822 20.150 -2.301 -99.200 -91.000 TRP6 37 1.020 -8.299 21.982 -2.371 -99.200 -91.000 HIS 44 0.900 5.135 20.454 0.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aafA2 MET 1 HA 0.02 -0.12 0.18 -0.75 4.52 3.85 1aafA2 MET 1 HB2 0.02 -0.04 0.06 -0.04 2.15 2.16 1aafA2 MET 1 HB3 0.03 0.04 0.13 -0.04 2.03 2.19 1aafA2 MET 1 HG2 0.02 0.02 -0.01 -0.04 2.63 2.62 1aafA2 MET 1 HG3 0.01 -0.05 0.01 -0.04 2.56 2.49 1aafA2 MET 1 HE3 0.01 0.00 0.03 -0.04 2.10 2.11 1aafA2 GLN 2 H 0.03 0.06 0.01 -0.55 8.47 8.02 1aafA2 GLN 2 HA 0.03 -0.15 0.38 -0.75 4.36 3.86 1aafA2 GLN 2 HB2 0.02 0.01 -0.39 -0.04 2.15 1.75 1aafA2 GLN 2 HB3 0.05 0.05 0.03 -0.04 2.02 2.12 1aafA2 GLN 2 HG2 -0.01 -0.03 0.00 -0.04 2.40 2.31 1aafA2 GLN 2 HG3 0.01 0.00 -0.03 -0.04 2.39 2.33 1aafA2 GLN 2 HE21 0.03 0.03 -0.03 -0.04 6.97 6.95 1aafA2 GLN 2 HE22 0.05 -0.04 -0.02 -0.04 7.69 7.64 1aafA2 ARG 3 H 0.36 -0.00 0.06 -0.55 8.46 8.33 1aafA2 ARG 3 HA 0.29 -0.13 0.34 -0.75 4.34 4.08 1aafA2 ARG 3 HB2 0.09 0.25 -0.24 -0.04 1.90 1.96 1aafA2 ARG 3 HB3 0.05 -0.01 0.05 -0.04 1.80 1.85 1aafA2 ARG 3 HG2 0.12 -0.07 -0.02 -0.04 1.67 1.66 1aafA2 ARG 3 HG3 0.06 0.02 -0.04 -0.04 1.67 1.67 1aafA2 ARG 3 HD2 0.06 -0.05 0.00 -0.04 3.22 3.19 1aafA2 ARG 3 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 1aafA2 GLY 4 H -0.55 -0.03 -0.03 -0.55 8.43 7.28 1aafA2 GLY 4 HA2 -0.26 -0.11 0.34 -0.51 4.01 3.47 1aafA2 GLY 4 HA3 -0.08 0.30 0.75 -0.51 4.01 4.48 1aafA2 ASN 5 H -0.33 0.08 0.12 -0.55 8.53 7.86 1aafA2 ASN 5 HA -0.15 -0.01 0.35 -0.75 4.76 4.19 1aafA2 ASN 5 HB2 0.01 0.28 0.18 -0.04 2.88 3.32 1aafA2 ASN 5 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.81 1aafA2 ASN 5 HD21 0.00 0.05 -0.06 -0.04 7.03 6.98 1aafA2 ASN 5 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.60 1aafA2 PHE 6 H -0.34 0.21 0.16 -0.55 8.34 7.82 1aafA2 PHE 6 HA 0.00 0.10 0.38 -0.75 4.62 4.35 1aafA2 PHE 6 HB2 0.00 -0.18 0.07 -0.04 3.15 3.00 1aafA2 PHE 6 HB3 0.00 0.28 0.14 -0.04 3.06 3.44 1aafA2 PHE 6 HD2 0.00 0.19 -0.47 -0.04 7.28 6.96 1aafA2 PHE 6 HE2 0.00 0.10 -0.20 -0.04 7.38 7.24 1aafA2 PHE 6 HZ 0.00 -0.13 0.07 -0.04 7.32 7.22 1aafA2 ARG 7 H 0.25 0.09 0.07 -0.55 8.46 8.32 1aafA2 ARG 7 HA 0.12 -0.02 0.21 -0.75 4.34 3.90 1aafA2 ARG 7 HB2 0.32 0.20 -0.23 -0.04 1.90 2.15 1aafA2 ARG 7 HB3 0.14 -0.12 0.20 -0.04 1.80 1.97 1aafA2 ARG 7 HG2 0.21 -0.00 -0.04 -0.04 1.67 1.79 1aafA2 ARG 7 HG3 0.32 0.03 -0.07 -0.04 1.67 1.91 1aafA2 ARG 7 HD2 0.09 -0.07 0.06 -0.04 3.22 3.26 1aafA2 ARG 7 HD3 0.06 0.01 0.03 -0.04 3.22 3.28 1aafA2 ASN 8 H 0.06 0.02 0.07 -0.55 8.53 8.14 1aafA2 ASN 8 HA 0.03 -0.07 0.40 -0.75 4.76 4.37 1aafA2 ASN 8 HB2 0.01 0.04 -0.37 -0.04 2.88 2.51 1aafA2 ASN 8 HB3 0.01 0.07 0.25 -0.04 2.79 3.08 1aafA2 ASN 8 HD21 -0.00 0.03 0.00 -0.04 7.03 7.02 1aafA2 ASN 8 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 1aafA2 GLN 9 H 0.03 -0.06 0.06 -0.55 8.47 7.94 1aafA2 GLN 9 HA 0.02 0.23 0.66 -0.75 4.36 4.52 1aafA2 GLN 9 HB2 0.02 -0.03 -0.04 -0.04 2.15 2.07 1aafA2 GLN 9 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 1aafA2 GLN 9 HG2 0.04 0.36 -0.41 -0.04 2.40 2.34 1aafA2 GLN 9 HG3 0.05 -0.24 -0.67 -0.04 2.39 1.48 1aafA2 GLN 9 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.84 1aafA2 GLN 9 HE22 0.02 0.04 -0.05 -0.04 7.69 7.66 1aafA2 ARG 10 H 0.02 0.03 0.07 -0.55 8.46 8.03 1aafA2 ARG 10 HA 0.01 0.05 0.42 -0.75 4.34 4.07 1aafA2 ARG 10 HB2 0.02 -0.00 0.45 -0.04 1.90 2.33 1aafA2 ARG 10 HB3 0.02 0.02 0.13 -0.04 1.80 1.92 1aafA2 ARG 10 HG2 0.02 -0.24 -0.63 -0.04 1.67 0.78 1aafA2 ARG 10 HG3 0.02 0.06 -0.10 -0.04 1.67 1.61 1aafA2 ARG 10 HD2 0.02 0.03 -0.00 -0.04 3.22 3.23 1aafA2 ARG 10 HD3 0.02 0.00 0.04 -0.04 3.22 3.24 1aafA2 LYS 11 H 0.01 0.67 -0.09 -0.55 8.42 8.46 1aafA2 LYS 11 HA 0.01 -0.05 0.30 -0.75 4.32 3.82 1aafA2 LYS 11 HB2 0.01 -0.13 -0.48 -0.04 1.87 1.23 1aafA2 LYS 11 HB3 0.01 0.12 0.21 -0.04 1.79 2.08 1aafA2 LYS 11 HG2 0.01 0.01 -0.07 -0.04 1.46 1.38 1aafA2 LYS 11 HG3 0.00 0.01 -0.12 -0.04 1.46 1.31 1aafA2 LYS 11 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 1aafA2 LYS 11 HD3 0.01 0.03 -0.04 -0.04 1.68 1.63 1aafA2 LYS 11 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1aafA2 LYS 11 HE3 0.01 -0.08 -0.04 -0.04 2.99 2.84 1aafA2 ILE 12 H -0.00 0.03 0.08 -0.55 8.25 7.80 1aafA2 ILE 12 HA -0.01 0.17 0.42 -0.75 4.18 4.00 1aafA2 ILE 12 HB -0.01 0.23 -0.28 -0.04 1.89 1.80 1aafA2 ILE 12 HG12 -0.04 -0.06 -0.16 -0.04 1.49 1.19 1aafA2 ILE 12 HG13 -0.02 0.06 0.07 -0.04 1.21 1.28 1aafA2 ILE 12 HG23 -0.01 -0.05 -0.08 -0.04 0.93 0.74 1aafA2 ILE 12 HD13 -0.02 0.00 -0.04 -0.04 0.88 0.79 1aafA2 ILE 13 H -0.01 0.10 0.13 -0.55 8.25 7.92 1aafA2 ILE 13 HA -0.03 0.04 0.20 -0.75 4.18 3.64 1aafA2 ILE 13 HB -0.00 -0.04 -0.14 -0.04 1.89 1.66 1aafA2 ILE 13 HG12 0.01 0.14 -0.44 -0.04 1.49 1.16 1aafA2 ILE 13 HG13 -0.06 0.04 -0.38 -0.04 1.21 0.78 1aafA2 ILE 13 HG23 -0.02 0.05 -0.20 -0.04 0.93 0.72 1aafA2 ILE 13 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.70 1aafA2 LYS 14 H -0.08 0.07 0.09 -0.55 8.42 7.94 1aafA2 LYS 14 HA -0.16 0.10 0.94 -0.75 4.32 4.44 1aafA2 LYS 14 HB2 -0.22 0.12 -0.01 -0.04 1.87 1.73 1aafA2 LYS 14 HB3 -0.13 0.04 -0.03 -0.04 1.79 1.63 1aafA2 LYS 14 HG2 -0.12 0.02 -0.03 -0.04 1.46 1.29 1aafA2 LYS 14 HG3 -0.16 -0.12 0.13 -0.04 1.46 1.27 1aafA2 LYS 14 HD2 -0.42 -0.04 -0.05 -0.04 1.69 1.14 1aafA2 LYS 14 HD3 -0.60 0.01 -0.24 -0.04 1.68 0.81 1aafA2 LYS 14 HE2 -0.16 0.00 -0.05 -0.04 2.99 2.75 1aafA2 LYS 14 HE3 -0.22 -0.01 -0.05 -0.04 2.99 2.68 1aafA2 CYS 15 H -0.25 0.62 0.30 -0.55 8.50 8.63 1aafA2 CYS 15 HA -0.11 -0.02 0.74 -0.75 4.58 4.44 1aafA2 CYS 15 HB2 -0.64 0.27 -0.12 -0.04 2.97 2.44 1aafA2 CYS 15 HB3 -0.23 0.03 0.05 -0.04 2.97 2.78 1aafA2 PHE 16 H 0.13 0.17 0.21 -0.55 8.34 8.29 1aafA2 PHE 16 HA -0.01 0.15 0.08 -0.75 4.62 4.09 1aafA2 PHE 16 HB2 -0.00 -0.09 0.07 -0.04 3.15 3.09 1aafA2 PHE 16 HB3 -0.00 0.09 0.01 -0.04 3.06 3.12 1aafA2 PHE 16 HD2 -0.01 -0.03 0.07 -0.04 7.28 7.27 1aafA2 PHE 16 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 1aafA2 PHE 16 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1aafA2 ASN 17 H 0.10 -0.08 -0.37 -0.55 8.53 7.63 1aafA2 ASN 17 HA 0.10 0.23 0.57 -0.75 4.76 4.91 1aafA2 ASN 17 HB2 0.10 -0.09 0.06 -0.04 2.88 2.90 1aafA2 ASN 17 HB3 0.11 -0.10 0.09 -0.04 2.79 2.85 1aafA2 ASN 17 HD21 0.07 -0.14 -0.21 -0.04 7.03 6.72 1aafA2 ASN 17 HD22 0.05 0.22 -0.05 -0.04 7.74 7.92 1aafA2 CYS 18 H 0.08 -0.06 0.01 -0.55 8.50 7.98 1aafA2 CYS 18 HA 0.05 0.24 0.77 -0.75 4.58 4.89 1aafA2 CYS 18 HB2 0.07 0.03 -0.02 -0.04 2.97 3.01 1aafA2 CYS 18 HB3 0.09 0.02 -0.02 -0.04 2.97 3.01 1aafA2 GLY 19 H -0.00 0.07 -0.07 -0.55 8.43 7.89 1aafA2 GLY 19 HA2 -0.06 0.07 0.28 -0.51 4.01 3.79 1aafA2 GLY 19 HA3 -0.02 0.17 0.53 -0.51 4.01 4.19 1aafA2 LYS 20 H 0.01 0.02 -0.39 -0.55 8.42 7.51 1aafA2 LYS 20 HA -0.02 0.11 0.46 -0.75 4.32 4.11 1aafA2 LYS 20 HB2 0.11 -0.09 -0.09 -0.04 1.87 1.76 1aafA2 LYS 20 HB3 0.04 0.08 -0.01 -0.04 1.79 1.87 1aafA2 LYS 20 HG2 0.02 0.04 -0.01 -0.04 1.46 1.47 1aafA2 LYS 20 HG3 0.06 -0.01 -0.04 -0.04 1.46 1.42 1aafA2 LYS 20 HD2 0.05 0.04 0.01 -0.04 1.69 1.74 1aafA2 LYS 20 HD3 0.02 0.01 0.04 -0.04 1.68 1.70 1aafA2 LYS 20 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1aafA2 LYS 20 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1aafA2 GLU 21 H -0.03 0.17 0.21 -0.55 8.60 8.40 1aafA2 GLU 21 HA -0.13 0.06 0.92 -0.75 4.29 4.39 1aafA2 GLU 21 HB2 -0.06 0.06 0.02 -0.04 2.09 2.06 1aafA2 GLU 21 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.91 1aafA2 GLU 21 HG2 -0.03 -0.00 0.05 -0.04 2.34 2.31 1aafA2 GLU 21 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 1aafA2 GLY 22 H -0.11 0.69 0.45 -0.55 8.43 8.92 1aafA2 GLY 22 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 1aafA2 GLY 22 HA3 0.03 0.17 0.94 -0.51 4.01 4.64 1aafA2 HIS 23 H -0.24 0.37 0.25 -0.55 8.41 8.24 1aafA2 HIS 23 HA 0.01 0.05 0.28 -0.75 4.63 4.20 1aafA2 HIS 23 HB2 0.01 -0.05 0.15 -0.04 3.26 3.33 1aafA2 HIS 23 HB3 0.00 0.26 0.05 -0.04 3.20 3.47 1aafA2 HIS 23 HD2 0.02 0.24 -0.39 -0.04 6.97 6.80 1aafA2 HIS 23 HE1 -0.00 -0.01 -0.22 -0.04 7.75 7.47 1aafA2 ILE 24 H 0.13 0.22 0.09 -0.55 8.25 8.15 1aafA2 ILE 24 HA -0.01 0.24 0.82 -0.75 4.18 4.48 1aafA2 ILE 24 HB 0.06 -0.06 0.12 -0.04 1.89 1.96 1aafA2 ILE 24 HG12 0.06 0.06 0.04 -0.04 1.49 1.62 1aafA2 ILE 24 HG13 0.08 -0.20 -0.20 -0.04 1.21 0.84 1aafA2 ILE 24 HG23 0.03 0.04 -0.06 -0.04 0.93 0.89 1aafA2 ILE 24 HD13 0.04 0.03 -0.04 -0.04 0.88 0.87 1aafA2 ALA 25 H 0.09 0.23 0.17 -0.55 8.40 8.34 1aafA2 ALA 25 HA 0.13 0.11 0.05 -0.75 4.34 3.88 1aafA2 ALA 25 HB3 0.12 0.00 0.14 -0.04 1.41 1.63 1aafA2 LYS 26 H 0.07 0.05 -0.04 -0.55 8.42 7.95 1aafA2 LYS 26 HA 0.04 0.14 0.43 -0.75 4.32 4.17 1aafA2 LYS 26 HB2 0.04 -0.09 0.01 -0.04 1.87 1.79 1aafA2 LYS 26 HB3 0.03 0.08 -0.11 -0.04 1.79 1.75 1aafA2 LYS 26 HG2 0.02 0.01 0.04 -0.04 1.46 1.50 1aafA2 LYS 26 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 1aafA2 LYS 26 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1aafA2 LYS 26 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1aafA2 LYS 26 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1aafA2 LYS 26 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1aafA2 ASN 27 H 0.09 0.08 -0.77 -0.55 8.53 7.38 1aafA2 ASN 27 HA 0.03 0.26 0.76 -0.75 4.76 5.05 1aafA2 ASN 27 HB2 0.05 -0.07 -0.03 -0.04 2.88 2.79 1aafA2 ASN 27 HB3 0.08 -0.07 0.13 -0.04 2.79 2.90 1aafA2 ASN 27 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1aafA2 ASN 27 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1aafA2 CYS 28 H 0.07 0.33 -0.41 -0.55 8.50 7.94 1aafA2 CYS 28 HA -0.04 0.08 0.55 -0.75 4.58 4.41 1aafA2 CYS 28 HB2 0.19 -0.05 -0.04 -0.04 2.97 3.02 1aafA2 CYS 28 HB3 0.08 0.20 0.22 -0.04 2.97 3.43 1aafA2 ARG 29 H -0.07 0.14 0.17 -0.55 8.46 8.13 1aafA2 ARG 29 HA -0.01 0.24 0.69 -0.75 4.34 4.51 1aafA2 ARG 29 HB2 -0.04 0.01 0.10 -0.04 1.90 1.93 1aafA2 ARG 29 HB3 -0.03 -0.03 0.18 -0.04 1.80 1.88 1aafA2 ARG 29 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.65 1aafA2 ARG 29 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.62 1aafA2 ARG 29 HD2 -0.01 -0.04 0.10 -0.04 3.22 3.23 1aafA2 ARG 29 HD3 -0.00 0.08 -0.01 -0.04 3.22 3.25 1aafA2 ALA 30 H 0.00 -0.11 -0.43 -0.55 8.40 7.31 1aafA2 ALA 30 HA 0.00 0.08 0.06 -0.75 4.34 3.72 1aafA2 ALA 30 HB3 0.03 -0.02 -0.11 -0.04 1.41 1.27 1aafA2 PRO 31 HA 0.02 0.18 0.64 -0.51 4.44 4.77 1aafA2 PRO 31 HB2 0.02 -0.07 0.13 -0.04 2.28 2.32 1aafA2 PRO 31 HB3 0.01 0.07 0.08 -0.04 2.02 2.15 1aafA2 PRO 31 HG2 0.01 -0.05 0.03 -0.04 2.03 1.98 1aafA2 PRO 31 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1aafA2 PRO 31 HD2 0.01 0.05 0.01 -0.04 3.68 3.71 1aafA2 PRO 31 HD3 0.01 0.22 0.18 -0.04 3.65 4.01 1aafA2 ARG 32 H 0.02 0.07 -0.14 -0.55 8.46 7.86 1aafA2 ARG 32 HA 0.03 0.06 0.38 -0.75 4.34 4.05 1aafA2 ARG 32 HB2 0.03 0.26 -0.10 -0.04 1.90 2.04 1aafA2 ARG 32 HB3 0.02 -0.09 0.04 -0.04 1.80 1.74 1aafA2 ARG 32 HG2 0.03 0.03 0.09 -0.04 1.67 1.78 1aafA2 ARG 32 HG3 0.03 0.02 0.05 -0.04 1.67 1.73 1aafA2 ARG 32 HD2 0.02 -0.09 -0.07 -0.04 3.22 3.04 1aafA2 ARG 32 HD3 0.03 0.12 -0.28 -0.04 3.22 3.04 1aafA2 LYS 33 H 0.02 0.14 0.08 -0.55 8.42 8.11 1aafA2 LYS 33 HA 0.02 -0.06 0.43 -0.75 4.32 3.94 1aafA2 LYS 33 HB2 0.01 0.08 -0.10 -0.04 1.87 1.82 1aafA2 LYS 33 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 1aafA2 LYS 33 HG2 0.02 -0.01 0.08 -0.04 1.46 1.51 1aafA2 LYS 33 HG3 0.02 -0.00 0.16 -0.04 1.46 1.60 1aafA2 LYS 33 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 1aafA2 LYS 33 HD3 0.01 0.00 0.02 -0.04 1.68 1.68 1aafA2 LYS 33 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 1aafA2 LYS 33 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1aafA2 ARG 34 H 0.02 -0.00 0.17 -0.55 8.46 8.09 1aafA2 ARG 34 HA 0.03 0.20 0.80 -0.75 4.34 4.62 1aafA2 ARG 34 HB2 0.05 0.09 -0.13 -0.04 1.90 1.87 1aafA2 ARG 34 HB3 0.06 -0.14 0.18 -0.04 1.80 1.86 1aafA2 ARG 34 HG2 0.11 -0.03 -0.04 -0.04 1.67 1.67 1aafA2 ARG 34 HG3 0.11 0.02 -0.29 -0.04 1.67 1.46 1aafA2 ARG 34 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 1aafA2 ARG 34 HD3 0.06 0.01 -0.00 -0.04 3.22 3.25 1aafA2 GLY 35 H 0.04 0.12 0.20 -0.55 8.43 8.24 1aafA2 GLY 35 HA2 -0.03 -0.04 0.13 -0.51 4.01 3.56 1aafA2 GLY 35 HA3 -0.01 0.31 0.92 -0.51 4.01 4.72 1aafA2 CYS 36 H -0.08 0.76 0.22 -0.55 8.50 8.85 1aafA2 CYS 36 HA 0.07 -0.04 0.84 -0.75 4.58 4.70 1aafA2 CYS 36 HB2 -0.27 0.33 0.09 -0.04 2.97 3.07 1aafA2 CYS 36 HB3 -0.08 -0.23 0.12 -0.04 2.97 2.73 1aafA2 TRP 37 H 0.27 0.17 0.21 -0.55 7.97 8.08 1aafA2 TRP 37 HA 0.00 0.20 0.18 -0.75 4.62 4.24 1aafA2 TRP 37 HB2 0.01 -0.04 0.11 -0.04 3.23 3.26 1aafA2 TRP 37 HB3 0.01 0.05 -0.12 -0.04 3.23 3.12 1aafA2 TRP 37 HD1 -0.00 0.00 -0.09 -0.04 7.22 7.09 1aafA2 TRP 37 HE1 0.00 0.02 -0.04 -0.04 10.20 10.14 1aafA2 TRP 37 HE3 0.01 -0.00 -0.02 -0.04 7.59 7.53 1aafA2 TRP 37 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.39 1aafA2 TRP 37 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 1aafA2 TRP 37 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15 1aafA2 LYS 38 H 0.18 -0.05 -0.11 -0.55 8.42 7.88 1aafA2 LYS 38 HA 0.16 0.20 0.52 -0.75 4.32 4.45 1aafA2 LYS 38 HB2 0.14 -0.09 0.15 -0.04 1.87 2.02 1aafA2 LYS 38 HB3 0.12 -0.02 0.05 -0.04 1.79 1.90 1aafA2 LYS 38 HG2 0.10 0.05 0.11 -0.04 1.46 1.67 1aafA2 LYS 38 HG3 0.09 0.02 0.05 -0.04 1.46 1.58 1aafA2 LYS 38 HD2 0.05 0.06 0.01 -0.04 1.69 1.77 1aafA2 LYS 38 HD3 0.06 -0.04 -0.05 -0.04 1.68 1.61 1aafA2 LYS 38 HE2 0.03 -0.02 -0.07 -0.04 2.99 2.89 1aafA2 LYS 38 HE3 0.05 -0.00 -0.14 -0.04 2.99 2.86 1aafA2 CYS 39 H 0.08 -0.13 -0.11 -0.55 8.50 7.79 1aafA2 CYS 39 HA 0.02 0.29 0.88 -0.75 4.58 5.01 1aafA2 CYS 39 HB2 0.04 0.05 -0.02 -0.04 2.97 3.01 1aafA2 CYS 39 HB3 0.09 0.04 -0.03 -0.04 2.97 3.02 1aafA2 GLY 40 H -0.03 -0.03 0.06 -0.55 8.43 7.89 1aafA2 GLY 40 HA2 -0.19 0.13 0.34 -0.51 4.01 3.78 1aafA2 GLY 40 HA3 -0.12 0.17 0.79 -0.51 4.01 4.34 1aafA2 LYS 41 H -0.06 -0.02 -0.00 -0.55 8.42 7.79 1aafA2 LYS 41 HA -0.07 0.17 0.40 -0.75 4.32 4.06 1aafA2 LYS 41 HB2 -0.04 0.05 0.14 -0.04 1.87 1.98 1aafA2 LYS 41 HB3 -0.21 -0.17 0.14 -0.04 1.79 1.51 1aafA2 LYS 41 HG2 -0.05 0.06 0.13 -0.04 1.46 1.56 1aafA2 LYS 41 HG3 -0.01 0.09 0.05 -0.04 1.46 1.55 1aafA2 LYS 41 HD2 0.00 0.05 0.05 -0.04 1.69 1.76 1aafA2 LYS 41 HD3 -0.08 -0.27 0.11 -0.04 1.68 1.39 1aafA2 LYS 41 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1aafA2 LYS 41 HE3 -0.00 0.07 0.01 -0.04 2.99 3.03 1aafA2 GLU 42 H -0.08 0.18 0.11 -0.55 8.60 8.27 1aafA2 GLU 42 HA -0.08 0.10 0.91 -0.75 4.29 4.46 1aafA2 GLU 42 HB2 -0.04 0.00 0.09 -0.04 2.09 2.11 1aafA2 GLU 42 HB3 -0.04 0.09 0.19 -0.04 1.99 2.19 1aafA2 GLU 42 HG2 -0.03 0.09 0.03 -0.04 2.34 2.38 1aafA2 GLU 42 HG3 -0.06 0.07 -0.27 -0.04 2.34 2.04 1aafA2 GLY 43 H -0.20 -0.03 -0.07 -0.55 8.43 7.58 1aafA2 GLY 43 HA2 -0.03 0.26 0.86 -0.51 4.01 4.59 1aafA2 GLY 43 HA3 -0.04 0.01 0.35 -0.51 4.01 3.82 1aafA2 HIS 44 H -0.51 -0.00 0.06 -0.55 8.41 7.41 1aafA2 HIS 44 HA 0.01 0.23 0.74 -0.75 4.63 4.86 1aafA2 HIS 44 HB2 0.01 0.05 -0.08 -0.04 3.26 3.20 1aafA2 HIS 44 HB3 0.01 0.05 -0.11 -0.04 3.20 3.11 1aafA2 HIS 44 HD2 0.02 0.15 -0.51 -0.04 6.97 6.59 1aafA2 HIS 44 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 1aafA2 GLN 45 H 0.12 0.17 0.10 -0.55 8.47 8.31 1aafA2 GLN 45 HA 0.05 0.19 0.08 -0.75 4.36 3.94 1aafA2 GLN 45 HB2 0.06 -0.02 0.10 -0.04 2.15 2.24 1aafA2 GLN 45 HB3 0.05 0.10 -0.04 -0.04 2.02 2.08 1aafA2 GLN 45 HG2 0.08 -0.04 0.10 -0.04 2.40 2.50 1aafA2 GLN 45 HG3 0.05 -0.07 -0.04 -0.04 2.39 2.28 1aafA2 GLN 45 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 1aafA2 GLN 45 HE22 0.03 0.07 -0.00 -0.04 7.69 7.74 1aafA2 MET 46 H 0.09 0.25 0.20 -0.55 8.47 8.46 1aafA2 MET 46 HA 0.14 0.09 0.40 -0.75 4.52 4.40 1aafA2 MET 46 HB2 0.13 -0.13 0.25 -0.04 2.15 2.36 1aafA2 MET 46 HB3 0.08 0.05 0.22 -0.04 2.03 2.34 1aafA2 MET 46 HG2 0.07 0.12 0.01 -0.04 2.63 2.79 1aafA2 MET 46 HG3 0.12 -0.04 0.14 -0.04 2.56 2.73 1aafA2 MET 46 HE3 0.02 0.02 -0.02 -0.04 2.10 2.08 1aafA2 LYS 47 H 0.06 0.07 -0.05 -0.55 8.42 7.94 1aafA2 LYS 47 HA 0.03 0.15 0.17 -0.75 4.32 3.91 1aafA2 LYS 47 HB2 0.03 -0.09 0.10 -0.04 1.87 1.87 1aafA2 LYS 47 HB3 0.02 0.08 0.03 -0.04 1.79 1.88 1aafA2 LYS 47 HG2 0.02 -0.05 0.02 -0.04 1.46 1.42 1aafA2 LYS 47 HG3 0.02 0.03 0.03 -0.04 1.46 1.49 1aafA2 LYS 47 HD2 0.01 0.03 0.05 -0.04 1.69 1.75 1aafA2 LYS 47 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1aafA2 LYS 47 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1aafA2 LYS 47 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 1aafA2 ASP 48 H 0.07 -0.00 -0.66 -0.55 8.40 7.26 1aafA2 ASP 48 HA 0.02 0.14 0.57 -0.75 4.63 4.60 1aafA2 ASP 48 HB2 0.09 -0.06 0.05 -0.04 2.71 2.75 1aafA2 ASP 48 HB3 0.03 -0.01 -0.08 -0.04 2.70 2.60 1aafA2 CYS 49 H 0.08 0.15 -0.24 -0.55 8.50 7.94 1aafA2 CYS 49 HA -0.15 -0.04 0.39 -0.75 4.58 4.03 1aafA2 CYS 49 HB2 0.24 0.05 -0.04 -0.04 2.97 3.18 1aafA2 CYS 49 HB3 0.09 0.04 0.21 -0.04 2.97 3.27 1aafA2 THR 50 H -0.09 0.20 -0.01 -0.55 8.28 7.83 1aafA2 THR 50 HA -0.01 0.19 0.66 -0.75 4.39 4.48 1aafA2 THR 50 HB -0.01 -0.02 0.10 -0.04 4.32 4.35 1aafA2 THR 50 HG23 -0.00 0.05 -0.05 -0.04 1.22 1.18 1aafA2 GLU 51 H -0.07 0.07 -0.15 -0.55 8.60 7.90 1aafA2 GLU 51 HA -0.08 -0.02 0.36 -0.75 4.29 3.79 1aafA2 GLU 51 HB2 -0.02 0.13 -0.34 -0.04 2.09 1.82 1aafA2 GLU 51 HB3 -0.03 0.08 0.31 -0.04 1.99 2.31 1aafA2 GLU 51 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.22 1aafA2 GLU 51 HG3 -0.01 0.05 -0.02 -0.04 2.34 2.33 1aafA2 ARG 52 H -0.03 0.57 0.41 -0.55 8.46 8.85 1aafA2 ARG 52 HA -0.04 -0.02 0.18 -0.75 4.34 3.71 1aafA2 ARG 52 HB2 -0.04 0.16 0.04 -0.04 1.90 2.02 1aafA2 ARG 52 HB3 -0.02 0.01 -0.09 -0.04 1.80 1.66 1aafA2 ARG 52 HG2 -0.02 0.01 -0.18 -0.04 1.67 1.44 1aafA2 ARG 52 HG3 -0.02 -0.18 0.11 -0.04 1.67 1.54 1aafA2 ARG 52 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 1aafA2 ARG 52 HD3 -0.03 0.05 0.01 -0.04 3.22 3.22 1aafA2 GLN 53 H -0.02 0.07 0.06 -0.55 8.47 8.03 1aafA2 GLN 53 HA -0.01 0.24 0.74 -0.75 4.36 4.58 1aafA2 GLN 53 HB2 -0.01 -0.09 0.23 -0.04 2.15 2.24 1aafA2 GLN 53 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 1aafA2 GLN 53 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.30 1aafA2 GLN 53 HG3 -0.01 0.02 0.04 -0.04 2.39 2.39 1aafA2 GLN 53 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1aafA2 GLN 53 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 1aafA2 ALA 54 H -0.01 0.07 0.12 -0.55 8.40 8.04 1aafA2 ALA 54 HA -0.01 -0.00 0.24 -0.75 4.34 3.81 1aafA2 ALA 54 HB3 -0.01 0.08 -0.00 -0.04 1.41 1.44 1aafA2 ASN 55 H -0.00 -0.00 -0.23 -0.55 8.53 7.75 1aafA2 ASN 55 HA -0.00 0.23 0.35 -0.75 4.76 4.59 1aafA2 ASN 55 HB2 -0.00 0.04 0.03 -0.04 2.88 2.91 1aafA2 ASN 55 HB3 -0.00 0.04 -0.05 -0.04 2.79 2.73 1aafA2 ASN 55 HD21 -0.00 -0.09 0.00 -0.04 7.03 6.90 1aafA2 ASN 55 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74