============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 8 1.000 2.312 -12.116 7.472 -99.200 -91.000 TYR 10 0.840 -0.049 -8.126 -3.229 -99.200 -91.000 TRP 36 1.040 -9.412 -4.564 -6.954 -99.200 -91.000 TRP6 36 1.020 -7.977 -6.379 -6.492 -99.200 -91.000 TRP 37 1.040 -8.086 1.465 -0.450 -99.200 -91.000 TRP6 37 1.020 -7.356 2.707 1.418 -99.200 -91.000 PHE 48 1.000 -0.243 -1.485 -2.880 -99.200 -91.000 PHE 52 1.000 -1.429 -9.110 1.288 -99.200 -91.000 HIS 60 0.900 10.313 6.649 18.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2feiA15 MET 1 HA 0.06 -0.01 0.17 -0.75 4.52 3.98 2feiA15 MET 1 HB2 0.03 -0.00 0.07 -0.04 2.15 2.21 2feiA15 MET 1 HB3 0.04 0.00 0.08 -0.04 2.03 2.11 2feiA15 MET 1 HG2 0.07 -0.01 0.08 -0.04 2.63 2.72 2feiA15 MET 1 HG3 0.06 0.00 0.05 -0.04 2.56 2.63 2feiA15 MET 1 HE3 0.04 -0.00 0.01 -0.04 2.10 2.11 2feiA15 ARG 2 H 0.05 0.22 0.15 -0.55 8.46 8.33 2feiA15 ARG 2 HA 0.05 0.15 0.80 -0.75 4.34 4.59 2feiA15 ARG 2 HB2 0.02 0.02 -0.14 -0.04 1.90 1.76 2feiA15 ARG 2 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 2feiA15 ARG 2 HG2 -0.00 -0.02 0.08 -0.04 1.67 1.69 2feiA15 ARG 2 HG3 0.00 -0.06 0.28 -0.04 1.67 1.85 2feiA15 ARG 2 HD2 -0.05 -0.05 0.06 -0.04 3.22 3.13 2feiA15 ARG 2 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 2feiA15 GLN 3 H 0.08 0.19 0.15 -0.55 8.47 8.35 2feiA15 GLN 3 HA 0.10 0.21 0.82 -0.75 4.36 4.73 2feiA15 GLN 3 HB2 0.05 -0.02 0.01 -0.04 2.15 2.15 2feiA15 GLN 3 HB3 0.06 0.01 -0.02 -0.04 2.02 2.03 2feiA15 GLN 3 HG2 0.06 0.00 0.03 -0.04 2.40 2.44 2feiA15 GLN 3 HG3 0.04 0.01 -0.55 -0.04 2.39 1.85 2feiA15 GLN 3 HE21 0.03 -0.04 -0.08 -0.04 6.97 6.85 2feiA15 GLN 3 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.63 2feiA15 CYS 4 H 0.10 0.41 0.29 -0.55 8.50 8.75 2feiA15 CYS 4 HA 0.05 0.05 0.78 -0.75 4.58 4.71 2feiA15 CYS 4 HB2 0.09 -0.03 -0.22 -0.04 2.97 2.77 2feiA15 CYS 4 HB3 0.04 0.06 -0.53 -0.04 2.97 2.49 2feiA15 LYS 5 H 0.02 0.77 0.29 -0.55 8.42 8.95 2feiA15 LYS 5 HA 0.02 0.23 1.11 -0.75 4.32 4.93 2feiA15 LYS 5 HB2 0.02 -0.05 -0.18 -0.04 1.87 1.62 2feiA15 LYS 5 HB3 0.01 -0.01 0.06 -0.04 1.79 1.80 2feiA15 LYS 5 HG2 0.00 0.12 -0.18 -0.04 1.46 1.36 2feiA15 LYS 5 HG3 0.01 0.03 -0.58 -0.04 1.46 0.88 2feiA15 LYS 5 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.61 2feiA15 LYS 5 HD3 -0.00 -0.05 -0.08 -0.04 1.68 1.51 2feiA15 LYS 5 HE2 -0.01 0.04 -0.37 -0.04 2.99 2.61 2feiA15 LYS 5 HE3 -0.01 -0.15 0.07 -0.04 2.99 2.85 2feiA15 VAL 6 H -0.01 0.35 0.19 -0.55 8.24 8.22 2feiA15 VAL 6 HA 0.01 -0.09 0.43 -0.75 4.13 3.74 2feiA15 VAL 6 HB 0.01 0.14 -0.12 -0.04 2.12 2.10 2feiA15 VAL 6 HG13 0.14 0.00 -0.21 -0.04 0.97 0.86 2feiA15 VAL 6 HG23 -0.13 -0.03 -0.01 -0.04 0.95 0.74 2feiA15 LEU 7 H 0.06 0.15 0.10 -0.55 8.37 8.13 2feiA15 LEU 7 HA -0.04 0.16 0.80 -0.75 4.35 4.52 2feiA15 LEU 7 HB2 -0.08 -0.01 0.05 -0.04 1.64 1.55 2feiA15 LEU 7 HB3 -0.02 0.05 0.06 -0.04 1.64 1.68 2feiA15 LEU 7 HG 0.04 0.04 0.07 -0.04 1.64 1.75 2feiA15 LEU 7 HD13 0.20 -0.03 -0.14 -0.04 0.93 0.92 2feiA15 LEU 7 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2feiA15 PHE 8 H 0.21 -0.02 -0.00 -0.55 8.34 7.98 2feiA15 PHE 8 HA 0.05 0.22 0.87 -0.75 4.62 5.01 2feiA15 PHE 8 HB2 0.05 -0.02 0.02 -0.04 3.15 3.16 2feiA15 PHE 8 HB3 0.20 0.13 0.04 -0.04 3.06 3.39 2feiA15 PHE 8 HD2 0.02 -0.08 0.04 -0.04 7.28 7.21 2feiA15 PHE 8 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.34 2feiA15 PHE 8 HZ -0.00 -0.01 0.01 -0.04 7.32 7.27 2feiA15 GLU 9 H 0.55 0.11 0.14 -0.55 8.60 8.85 2feiA15 GLU 9 HA 0.14 0.28 0.81 -0.75 4.29 4.76 2feiA15 GLU 9 HB2 0.16 -0.03 0.08 -0.04 2.09 2.25 2feiA15 GLU 9 HB3 0.16 -0.00 -0.00 -0.04 1.99 2.10 2feiA15 GLU 9 HG2 0.05 0.03 -0.07 -0.04 2.34 2.31 2feiA15 GLU 9 HG3 0.06 0.05 0.12 -0.04 2.34 2.53 2feiA15 TYR 10 H 0.07 0.40 0.21 -0.55 8.29 8.41 2feiA15 TYR 10 HA -0.31 0.17 0.92 -0.75 4.56 4.59 2feiA15 TYR 10 HB2 -0.83 0.03 -0.08 -0.04 3.06 2.14 2feiA15 TYR 10 HB3 -0.30 -0.21 0.17 -0.04 2.98 2.60 2feiA15 TYR 10 HD2 -0.96 0.01 0.03 -0.04 7.15 6.19 2feiA15 TYR 10 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 2feiA15 ILE 11 H -0.82 0.19 0.08 -0.55 8.25 7.15 2feiA15 ILE 11 HA -0.25 0.21 0.95 -0.75 4.18 4.34 2feiA15 ILE 11 HB -0.21 -0.03 0.14 -0.04 1.89 1.75 2feiA15 ILE 11 HG12 -0.08 0.08 -0.22 -0.04 1.49 1.23 2feiA15 ILE 11 HG13 -0.10 -0.09 -0.33 -0.04 1.21 0.65 2feiA15 ILE 11 HG23 -0.10 0.05 -0.05 -0.04 0.93 0.78 2feiA15 ILE 11 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 2feiA15 PRO 12 HA -0.16 0.06 0.44 -0.51 4.44 4.28 2feiA15 PRO 12 HB2 0.03 0.01 -0.01 -0.04 2.28 2.27 2feiA15 PRO 12 HB3 0.19 0.03 -0.23 -0.04 2.02 1.97 2feiA15 PRO 12 HG2 -0.01 0.03 -0.08 -0.04 2.03 1.93 2feiA15 PRO 12 HG3 0.07 -0.01 -0.36 -0.04 2.03 1.69 2feiA15 PRO 12 HD2 -0.10 0.11 0.16 -0.04 3.68 3.80 2feiA15 PRO 12 HD3 -0.09 0.12 -0.10 -0.04 3.65 3.54 2feiA15 GLN 13 H -0.01 0.09 0.13 -0.55 8.47 8.13 2feiA15 GLN 13 HA -0.03 0.20 0.68 -0.75 4.36 4.45 2feiA15 GLN 13 HB2 -0.02 -0.01 -0.07 -0.04 2.15 2.01 2feiA15 GLN 13 HB3 -0.01 -0.02 0.17 -0.04 2.02 2.12 2feiA15 GLN 13 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.33 2feiA15 GLN 13 HG3 -0.02 0.00 0.10 -0.04 2.39 2.43 2feiA15 GLN 13 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 2feiA15 GLN 13 HE22 -0.05 -0.02 -0.06 -0.04 7.69 7.52 2feiA15 ASN 14 H -0.01 0.23 0.12 -0.55 8.53 8.32 2feiA15 ASN 14 HA -0.02 0.17 0.55 -0.75 4.76 4.71 2feiA15 ASN 14 HB2 -0.04 0.07 -0.34 -0.04 2.88 2.53 2feiA15 ASN 14 HB3 -0.05 -0.10 -0.10 -0.04 2.79 2.50 2feiA15 ASN 14 HD21 -0.05 0.04 -0.01 -0.04 7.03 6.97 2feiA15 ASN 14 HD22 -0.04 0.01 0.05 -0.04 7.74 7.72 2feiA15 GLU 15 H -0.03 0.20 0.16 -0.55 8.60 8.38 2feiA15 GLU 15 HA -0.01 0.15 0.48 -0.75 4.29 4.16 2feiA15 GLU 15 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.18 2feiA15 GLU 15 HB3 -0.03 0.04 0.01 -0.04 1.99 1.96 2feiA15 GLU 15 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 2feiA15 GLU 15 HG3 -0.02 0.02 0.12 -0.04 2.34 2.43 2feiA15 ASP 16 H -0.05 0.00 -0.34 -0.55 8.40 7.45 2feiA15 ASP 16 HA -0.07 0.21 0.73 -0.75 4.63 4.75 2feiA15 ASP 16 HB2 -0.13 -0.01 0.07 -0.04 2.71 2.60 2feiA15 ASP 16 HB3 -0.13 0.02 0.17 -0.04 2.70 2.72 2feiA15 GLU 17 H -0.01 0.36 -0.64 -0.55 8.60 7.76 2feiA15 GLU 17 HA 0.04 0.45 0.92 -0.75 4.29 4.95 2feiA15 GLU 17 HB2 0.06 -0.09 0.12 -0.04 2.09 2.15 2feiA15 GLU 17 HB3 0.25 0.05 0.06 -0.04 1.99 2.31 2feiA15 GLU 17 HG2 0.03 0.15 -0.01 -0.04 2.34 2.47 2feiA15 GLU 17 HG3 -0.05 -0.15 -0.65 -0.04 2.34 1.45 2feiA15 LEU 18 H 0.18 0.35 0.08 -0.55 8.37 8.43 2feiA15 LEU 18 HA 0.13 0.18 0.75 -0.75 4.35 4.66 2feiA15 LEU 18 HB2 0.06 -0.08 -0.12 -0.04 1.64 1.45 2feiA15 LEU 18 HB3 0.51 0.02 -0.27 -0.04 1.64 1.86 2feiA15 LEU 18 HG 0.10 0.03 -0.01 -0.04 1.64 1.71 2feiA15 LEU 18 HD13 0.06 0.00 -0.21 -0.04 0.93 0.74 2feiA15 LEU 18 HD23 0.18 -0.00 -0.14 -0.04 0.89 0.89 2feiA15 GLU 19 H 0.14 0.14 0.08 -0.55 8.60 8.41 2feiA15 GLU 19 HA 0.19 0.13 0.58 -0.75 4.29 4.43 2feiA15 GLU 19 HB2 0.06 -0.01 0.13 -0.04 2.09 2.22 2feiA15 GLU 19 HB3 0.06 -0.04 0.12 -0.04 1.99 2.09 2feiA15 GLU 19 HG2 0.02 0.07 -0.02 -0.04 2.34 2.37 2feiA15 GLU 19 HG3 -0.00 0.03 0.09 -0.04 2.34 2.42 2feiA15 LEU 20 H 0.17 0.20 0.08 -0.55 8.37 8.28 2feiA15 LEU 20 HA -0.06 0.08 0.52 -0.75 4.35 4.13 2feiA15 LEU 20 HB2 -0.20 -0.05 0.12 -0.04 1.64 1.48 2feiA15 LEU 20 HB3 -0.24 0.04 -0.04 -0.04 1.64 1.35 2feiA15 LEU 20 HG -0.56 0.04 -0.21 -0.04 1.64 0.87 2feiA15 LEU 20 HD13 -1.11 0.00 -0.05 -0.04 0.93 -0.27 2feiA15 LEU 20 HD23 -1.43 -0.00 -0.17 -0.04 0.89 -0.75 2feiA15 LYS 21 H 0.01 0.21 0.17 -0.55 8.42 8.26 2feiA15 LYS 21 HA 0.03 0.05 0.61 -0.75 4.32 4.26 2feiA15 LYS 21 HB2 0.03 0.01 0.10 -0.04 1.87 1.96 2feiA15 LYS 21 HB3 0.02 0.11 -0.09 -0.04 1.79 1.79 2feiA15 LYS 21 HG2 0.03 -0.01 -0.07 -0.04 1.46 1.37 2feiA15 LYS 21 HG3 0.02 0.00 -0.01 -0.04 1.46 1.44 2feiA15 LYS 21 HD2 0.02 0.02 0.06 -0.04 1.69 1.74 2feiA15 LYS 21 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 2feiA15 LYS 21 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2feiA15 LYS 21 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 2feiA15 VAL 22 H 0.03 0.06 0.06 -0.55 8.24 7.84 2feiA15 VAL 22 HA 0.01 0.16 0.20 -0.75 4.13 3.75 2feiA15 VAL 22 HB -0.01 -0.05 0.03 -0.04 2.12 2.05 2feiA15 VAL 22 HG13 -0.06 0.03 -0.08 -0.04 0.97 0.81 2feiA15 VAL 22 HG23 0.02 0.00 -0.28 -0.04 0.95 0.65 2feiA15 GLY 23 H -0.00 0.48 0.20 -0.55 8.43 8.55 2feiA15 GLY 23 HA2 -0.01 0.01 0.32 -0.51 4.01 3.83 2feiA15 GLY 23 HA3 -0.00 0.10 0.63 -0.51 4.01 4.23 2feiA15 ASP 24 H 0.01 0.38 -0.29 -0.55 8.40 7.95 2feiA15 ASP 24 HA 0.02 0.10 0.67 -0.75 4.63 4.67 2feiA15 ASP 24 HB2 0.01 0.20 0.11 -0.04 2.71 2.99 2feiA15 ASP 24 HB3 0.03 -0.00 -0.02 -0.04 2.70 2.66 2feiA15 ILE 25 H 0.03 0.16 0.21 -0.55 8.25 8.10 2feiA15 ILE 25 HA 0.04 0.27 1.08 -0.75 4.18 4.82 2feiA15 ILE 25 HB 0.04 -0.02 0.04 -0.04 1.89 1.91 2feiA15 ILE 25 HG12 0.02 0.03 -0.30 -0.04 1.49 1.20 2feiA15 ILE 25 HG13 0.02 0.01 -0.05 -0.04 1.21 1.16 2feiA15 ILE 25 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.80 2feiA15 ILE 25 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.79 2feiA15 ILE 26 H 0.08 0.48 0.31 -0.55 8.25 8.57 2feiA15 ILE 26 HA 0.10 0.26 0.91 -0.75 4.18 4.69 2feiA15 ILE 26 HB 0.25 -0.01 -0.05 -0.04 1.89 2.03 2feiA15 ILE 26 HG12 0.27 -0.04 -0.26 -0.04 1.49 1.42 2feiA15 ILE 26 HG13 0.11 0.17 -0.70 -0.04 1.21 0.75 2feiA15 ILE 26 HG23 0.25 -0.01 -0.24 -0.04 0.93 0.89 2feiA15 ILE 26 HD13 -0.01 0.00 -0.22 -0.04 0.88 0.61 2feiA15 ASP 27 H 0.08 0.71 0.36 -0.55 8.40 8.99 2feiA15 ASP 27 HA 0.07 0.23 1.03 -0.75 4.63 5.21 2feiA15 ASP 27 HB2 0.03 -0.02 0.20 -0.04 2.71 2.88 2feiA15 ASP 27 HB3 0.03 0.10 0.06 -0.04 2.70 2.85 2feiA15 ILE 28 H 0.07 0.38 0.24 -0.55 8.25 8.38 2feiA15 ILE 28 HA 0.01 0.13 0.50 -0.75 4.18 4.06 2feiA15 ILE 28 HB -0.10 0.04 0.06 -0.04 1.89 1.85 2feiA15 ILE 28 HG12 0.28 -0.07 -0.03 -0.04 1.49 1.63 2feiA15 ILE 28 HG13 0.23 0.01 -0.02 -0.04 1.21 1.39 2feiA15 ILE 28 HG23 -0.41 -0.05 -0.12 -0.04 0.93 0.31 2feiA15 ILE 28 HD13 0.24 0.02 -0.14 -0.04 0.88 0.96 2feiA15 ASN 29 H -0.07 0.04 -0.03 -0.55 8.53 7.92 2feiA15 ASN 29 HA -0.05 0.21 0.69 -0.75 4.76 4.85 2feiA15 ASN 29 HB2 -0.04 0.03 -0.03 -0.04 2.88 2.80 2feiA15 ASN 29 HB3 -0.06 -0.04 0.03 -0.04 2.79 2.67 2feiA15 ASN 29 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.97 2feiA15 ASN 29 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.64 2feiA15 GLU 30 H -0.13 0.04 0.03 -0.55 8.60 7.99 2feiA15 GLU 30 HA -0.16 0.11 0.51 -0.75 4.29 3.99 2feiA15 GLU 30 HB2 -0.08 -0.00 -0.38 -0.04 2.09 1.59 2feiA15 GLU 30 HB3 -0.09 -0.02 -0.07 -0.04 1.99 1.77 2feiA15 GLU 30 HG2 -0.09 0.07 0.03 -0.04 2.34 2.32 2feiA15 GLU 30 HG3 -0.08 0.08 0.13 -0.04 2.34 2.43 2feiA15 GLU 31 H -0.27 0.18 0.10 -0.55 8.60 8.06 2feiA15 GLU 31 HA -0.48 -0.01 0.68 -0.75 4.29 3.72 2feiA15 GLU 31 HB2 -0.28 0.05 0.04 -0.04 2.09 1.86 2feiA15 GLU 31 HB3 -0.39 -0.00 0.01 -0.04 1.99 1.56 2feiA15 GLU 31 HG2 -2.27 -0.02 0.01 -0.04 2.34 0.01 2feiA15 GLU 31 HG3 -0.78 -0.02 -0.02 -0.04 2.34 1.48 2feiA15 VAL 32 H -0.04 0.17 0.27 -0.55 8.24 8.10 2feiA15 VAL 32 HA 0.01 0.21 0.84 -0.75 4.13 4.43 2feiA15 VAL 32 HB 0.18 0.00 0.20 -0.04 2.12 2.46 2feiA15 VAL 32 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.95 2feiA15 VAL 32 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 2feiA15 GLU 33 H 0.19 0.30 0.30 -0.55 8.60 8.85 2feiA15 GLU 33 HA 0.10 0.16 0.43 -0.75 4.29 4.22 2feiA15 GLU 33 HB2 0.07 -0.06 0.12 -0.04 2.09 2.19 2feiA15 GLU 33 HB3 0.09 0.22 -0.14 -0.04 1.99 2.12 2feiA15 GLU 33 HG2 0.20 -0.06 -0.15 -0.04 2.34 2.29 2feiA15 GLU 33 HG3 0.10 -0.07 -0.39 -0.04 2.34 1.93 2feiA15 GLU 34 H 0.07 0.20 0.08 -0.55 8.60 8.41 2feiA15 GLU 34 HA 0.09 0.09 0.44 -0.75 4.29 4.15 2feiA15 GLU 34 HB2 0.02 -0.01 0.20 -0.04 2.09 2.27 2feiA15 GLU 34 HB3 -0.02 0.04 0.21 -0.04 1.99 2.17 2feiA15 GLU 34 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2feiA15 GLU 34 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 2feiA15 GLY 35 H 0.07 0.56 0.23 -0.55 8.43 8.74 2feiA15 GLY 35 HA2 -0.34 0.04 0.42 -0.51 4.01 3.62 2feiA15 GLY 35 HA3 -0.45 0.07 0.34 -0.51 4.01 3.46 2feiA15 TRP 36 H 0.05 0.16 0.09 -0.55 7.97 7.72 2feiA15 TRP 36 HA 0.15 0.14 0.87 -0.75 4.62 5.03 2feiA15 TRP 36 HB2 0.09 -0.03 0.08 -0.04 3.23 3.32 2feiA15 TRP 36 HB3 0.08 0.07 0.01 -0.04 3.23 3.35 2feiA15 TRP 36 HD1 0.06 0.00 -0.03 -0.04 7.22 7.20 2feiA15 TRP 36 HE1 0.04 0.03 -0.05 -0.04 10.20 10.18 2feiA15 TRP 36 HE3 0.09 -0.04 -0.19 -0.04 7.59 7.42 2feiA15 TRP 36 HZ2 0.05 0.02 -0.04 -0.04 7.44 7.43 2feiA15 TRP 36 HZ3 0.12 -0.00 -0.01 -0.04 7.13 7.21 2feiA15 TRP 36 HH2 0.09 0.02 -0.02 -0.04 7.19 7.23 2feiA15 TRP 37 H 0.51 0.49 0.32 -0.55 7.97 8.74 2feiA15 TRP 37 HA 0.09 0.08 1.04 -0.75 4.62 5.08 2feiA15 TRP 37 HB2 0.17 0.03 0.07 -0.04 3.23 3.46 2feiA15 TRP 37 HB3 0.13 0.12 -0.00 -0.04 3.23 3.44 2feiA15 TRP 37 HD1 0.06 0.14 -0.35 -0.04 7.22 7.03 2feiA15 TRP 37 HE1 0.02 0.00 -0.08 -0.04 10.20 10.11 2feiA15 TRP 37 HE3 0.10 0.04 -0.07 -0.04 7.59 7.62 2feiA15 TRP 37 HZ2 0.02 0.00 -0.06 -0.04 7.44 7.36 2feiA15 TRP 37 HZ3 0.05 0.02 -0.11 -0.04 7.13 7.04 2feiA15 TRP 37 HH2 0.02 0.05 -0.07 -0.04 7.19 7.15 2feiA15 SER 38 H -0.06 0.14 0.18 -0.55 8.46 8.17 2feiA15 SER 38 HA -0.14 0.22 1.01 -0.75 4.49 4.83 2feiA15 SER 38 HB2 -0.12 0.21 0.18 -0.04 3.95 4.18 2feiA15 SER 38 HB3 -0.09 -0.04 0.07 -0.04 3.93 3.83 2feiA15 GLY 39 H -0.16 0.48 0.32 -0.55 8.43 8.52 2feiA15 GLY 39 HA2 0.06 0.21 0.42 -0.51 4.01 4.19 2feiA15 GLY 39 HA3 0.13 -0.01 0.13 -0.51 4.01 3.75 2feiA15 THR 40 H 0.07 0.41 0.26 -0.55 8.28 8.47 2feiA15 THR 40 HA 0.02 0.15 0.95 -0.75 4.39 4.76 2feiA15 THR 40 HB 0.02 0.03 -0.02 -0.04 4.32 4.31 2feiA15 THR 40 HG23 0.00 -0.02 -0.09 -0.04 1.22 1.07 2feiA15 LEU 41 H 0.04 0.24 0.21 -0.55 8.37 8.32 2feiA15 LEU 41 HA 0.05 0.25 1.02 -0.75 4.35 4.92 2feiA15 LEU 41 HB2 0.06 -0.03 0.09 -0.04 1.64 1.73 2feiA15 LEU 41 HB3 0.04 -0.10 0.11 -0.04 1.64 1.65 2feiA15 LEU 41 HG 0.05 0.14 0.18 -0.04 1.64 1.97 2feiA15 LEU 41 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.91 2feiA15 LEU 41 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 2feiA15 ASN 42 H 0.02 -0.04 0.14 -0.55 8.53 8.11 2feiA15 ASN 42 HA 0.02 0.22 0.65 -0.75 4.76 4.89 2feiA15 ASN 42 HB2 0.02 -0.09 -0.04 -0.04 2.88 2.74 2feiA15 ASN 42 HB3 0.01 0.01 0.08 -0.04 2.79 2.85 2feiA15 ASN 42 HD21 0.02 -0.06 0.10 -0.04 7.03 7.05 2feiA15 ASN 42 HD22 0.02 0.89 0.56 -0.04 7.74 9.17 2feiA15 ASN 43 H 0.01 0.02 0.24 -0.55 8.53 8.26 2feiA15 ASN 43 HA 0.00 0.28 0.94 -0.75 4.76 5.24 2feiA15 ASN 43 HB2 0.01 -0.04 0.09 -0.04 2.88 2.89 2feiA15 ASN 43 HB3 0.00 0.02 0.00 -0.04 2.79 2.77 2feiA15 ASN 43 HD21 0.00 -0.02 0.05 -0.04 7.03 7.02 2feiA15 ASN 43 HD22 0.00 0.01 0.03 -0.04 7.74 7.75 2feiA15 LYS 44 H 0.01 -0.17 0.20 -0.55 8.42 7.91 2feiA15 LYS 44 HA 0.00 0.23 0.83 -0.75 4.32 4.62 2feiA15 LYS 44 HB2 0.02 -0.08 0.15 -0.04 1.87 1.92 2feiA15 LYS 44 HB3 0.02 0.02 -0.05 -0.04 1.79 1.74 2feiA15 LYS 44 HG2 0.01 0.04 0.01 -0.04 1.46 1.48 2feiA15 LYS 44 HG3 0.00 0.07 0.09 -0.04 1.46 1.58 2feiA15 LYS 44 HD2 0.02 -0.05 0.02 -0.04 1.69 1.63 2feiA15 LYS 44 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 2feiA15 LYS 44 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 2feiA15 LYS 44 HE3 0.00 0.07 -0.06 -0.04 2.99 2.97 2feiA15 LEU 45 H -0.01 0.24 0.17 -0.55 8.37 8.22 2feiA15 LEU 45 HA -0.02 0.21 1.04 -0.75 4.35 4.83 2feiA15 LEU 45 HB2 -0.02 0.00 -0.10 -0.04 1.64 1.48 2feiA15 LEU 45 HB3 -0.04 -0.01 0.06 -0.04 1.64 1.61 2feiA15 LEU 45 HG -0.03 0.05 0.05 -0.04 1.64 1.67 2feiA15 LEU 45 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.79 2feiA15 LEU 45 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 2feiA15 GLY 46 H -0.09 0.47 0.26 -0.55 8.43 8.53 2feiA15 GLY 46 HA2 -0.11 0.19 0.75 -0.51 4.01 4.32 2feiA15 GLY 46 HA3 -0.10 -0.02 0.20 -0.51 4.01 3.57 2feiA15 LEU 47 H -0.20 0.22 0.07 -0.55 8.37 7.91 2feiA15 LEU 47 HA -0.59 0.21 1.12 -0.75 4.35 4.33 2feiA15 LEU 47 HB2 -0.13 0.06 0.08 -0.04 1.64 1.62 2feiA15 LEU 47 HB3 -0.03 0.12 0.14 -0.04 1.64 1.84 2feiA15 LEU 47 HG -0.14 -0.03 -0.22 -0.04 1.64 1.20 2feiA15 LEU 47 HD13 -0.11 -0.03 -0.07 -0.04 0.93 0.68 2feiA15 LEU 47 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 2feiA15 PHE 48 H -0.07 0.56 0.33 -0.55 8.34 8.60 2feiA15 PHE 48 HA 0.14 0.10 0.55 -0.75 4.62 4.66 2feiA15 PHE 48 HB2 -0.46 0.05 0.02 -0.04 3.15 2.72 2feiA15 PHE 48 HB3 -0.19 0.09 0.13 -0.04 3.06 3.05 2feiA15 PHE 48 HD2 0.03 0.07 -0.25 -0.04 7.28 7.08 2feiA15 PHE 48 HE2 0.08 -0.00 -0.32 -0.04 7.38 7.09 2feiA15 PHE 48 HZ 0.06 -0.02 -0.26 -0.04 7.32 7.05 2feiA15 PRO 49 HA 0.08 0.23 0.59 -0.51 4.44 4.83 2feiA15 PRO 49 HB2 0.25 -0.07 0.14 -0.04 2.28 2.56 2feiA15 PRO 49 HB3 0.02 0.09 0.15 -0.04 2.02 2.23 2feiA15 PRO 49 HG2 0.32 0.07 0.11 -0.04 2.03 2.49 2feiA15 PRO 49 HG3 0.47 0.07 0.11 -0.04 2.03 2.64 2feiA15 PRO 49 HD2 -0.57 0.11 0.20 -0.04 3.68 3.38 2feiA15 PRO 49 HD3 0.36 0.15 0.24 -0.04 3.65 4.36 2feiA15 SER 50 H -0.07 0.40 0.31 -0.55 8.46 8.55 2feiA15 SER 50 HA -0.15 0.08 0.34 -0.75 4.49 3.99 2feiA15 SER 50 HB2 -0.96 -0.03 0.02 -0.04 3.95 2.94 2feiA15 SER 50 HB3 -0.64 0.01 -0.03 -0.04 3.93 3.23 2feiA15 ASN 51 H -0.14 0.00 -0.38 -0.55 8.53 7.47 2feiA15 ASN 51 HA -0.19 0.10 0.33 -0.75 4.76 4.24 2feiA15 ASN 51 HB2 -0.15 -0.06 0.06 -0.04 2.88 2.69 2feiA15 ASN 51 HB3 -0.15 0.02 -0.09 -0.04 2.79 2.52 2feiA15 ASN 51 HD21 -0.16 -0.02 -0.02 -0.04 7.03 6.79 2feiA15 ASN 51 HD22 -0.14 -0.00 0.00 -0.04 7.74 7.56 2feiA15 PHE 52 H 0.09 0.20 -0.48 -0.55 8.34 7.59 2feiA15 PHE 52 HA -0.06 0.05 0.43 -0.75 4.62 4.28 2feiA15 PHE 52 HB2 -0.23 0.20 0.13 -0.04 3.15 3.20 2feiA15 PHE 52 HB3 -0.17 -0.05 0.01 -0.04 3.06 2.81 2feiA15 PHE 52 HD2 -0.01 -0.04 -0.11 -0.04 7.28 7.08 2feiA15 PHE 52 HE2 0.15 0.12 -0.02 -0.04 7.38 7.58 2feiA15 PHE 52 HZ 0.12 -0.00 0.04 -0.04 7.32 7.43 2feiA15 VAL 53 H -0.01 0.07 -0.05 -0.55 8.24 7.70 2feiA15 VAL 53 HA -0.03 -0.13 0.20 -0.75 4.13 3.42 2feiA15 VAL 53 HB -0.01 -0.02 -0.29 -0.04 2.12 1.77 2feiA15 VAL 53 HG13 -0.14 -0.01 -0.10 -0.04 0.97 0.69 2feiA15 VAL 53 HG23 -0.09 0.04 -0.19 -0.04 0.95 0.68 2feiA15 LYS 54 H -0.01 0.06 -0.74 -0.55 8.42 7.17 2feiA15 LYS 54 HA -0.03 0.21 1.04 -0.75 4.32 4.79 2feiA15 LYS 54 HB2 0.00 -0.29 0.09 -0.04 1.87 1.63 2feiA15 LYS 54 HB3 -0.01 0.22 0.15 -0.04 1.79 2.12 2feiA15 LYS 54 HG2 -0.02 -0.01 0.10 -0.04 1.46 1.50 2feiA15 LYS 54 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2feiA15 LYS 54 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 2feiA15 LYS 54 HD3 -0.02 -0.06 0.00 -0.04 1.68 1.56 2feiA15 LYS 54 HE2 -0.01 0.10 -0.29 -0.04 2.99 2.75 2feiA15 LYS 54 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 2feiA15 GLU 55 H -0.02 0.18 0.10 -0.55 8.60 8.32 2feiA15 GLU 55 HA 0.03 -0.01 0.49 -0.75 4.29 4.04 2feiA15 GLU 55 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.09 2feiA15 GLU 55 HB3 0.02 0.07 0.01 -0.04 1.99 2.06 2feiA15 GLU 55 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.22 2feiA15 GLU 55 HG3 -0.03 0.03 0.05 -0.04 2.34 2.34 2feiA15 LEU 56 H 0.03 0.22 0.30 -0.55 8.37 8.37 2feiA15 LEU 56 HA 0.00 0.09 0.92 -0.75 4.35 4.61 2feiA15 LEU 56 HB2 0.01 0.05 0.02 -0.04 1.64 1.68 2feiA15 LEU 56 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 2feiA15 LEU 56 HG 0.03 0.05 0.23 -0.04 1.64 1.90 2feiA15 LEU 56 HD13 0.02 0.02 -0.09 -0.04 0.93 0.84 2feiA15 LEU 56 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.71 2feiA15 GLU 57 H -0.00 0.06 0.19 -0.55 8.60 8.31 2feiA15 GLU 57 HA 0.01 0.25 0.89 -0.75 4.29 4.69 2feiA15 GLU 57 HB2 0.00 0.01 -0.06 -0.04 2.09 2.01 2feiA15 GLU 57 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 2feiA15 GLU 57 HG2 0.01 0.05 0.08 -0.04 2.34 2.44 2feiA15 GLU 57 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.29 2feiA15 LEU 58 H -0.01 -0.06 0.15 -0.55 8.37 7.90 2feiA15 LEU 58 HA -0.02 0.03 0.43 -0.75 4.35 4.04 2feiA15 LEU 58 HB2 -0.03 0.01 0.15 -0.04 1.64 1.72 2feiA15 LEU 58 HB3 -0.07 -0.03 0.01 -0.04 1.64 1.51 2feiA15 LEU 58 HG -0.04 0.04 0.05 -0.04 1.64 1.65 2feiA15 LEU 58 HD13 -0.04 0.01 0.04 -0.04 0.93 0.90 2feiA15 LEU 58 HD23 -0.02 -0.00 0.06 -0.04 0.89 0.88 2feiA15 GLU 59 H -0.00 0.12 0.12 -0.55 8.60 8.29 2feiA15 GLU 59 HA 0.04 0.17 0.65 -0.75 4.29 4.40 2feiA15 GLU 59 HB2 0.02 0.16 -0.18 -0.04 2.09 2.06 2feiA15 GLU 59 HB3 0.04 -0.04 0.16 -0.04 1.99 2.11 2feiA15 GLU 59 HG2 0.04 -0.03 0.05 -0.04 2.34 2.35 2feiA15 GLU 59 HG3 0.06 -0.04 0.08 -0.04 2.34 2.41 2feiA15 HIS 60 H -0.08 0.10 -0.07 -0.55 8.41 7.82 2feiA15 HIS 60 HA 0.00 0.04 0.18 -0.75 4.63 4.10 2feiA15 HIS 60 HB2 0.00 0.16 -0.43 -0.04 3.26 2.96 2feiA15 HIS 60 HB3 0.00 0.02 0.11 -0.04 3.20 3.28 2feiA15 HIS 60 HD2 0.00 -0.00 0.01 -0.04 6.97 6.94 2feiA15 HIS 60 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68