============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 21 1.040 52.413 6.676 0.736 -99.200 -91.000 TRP6 21 1.020 52.797 4.884 -0.828 -99.200 -91.000 PHE 27 1.000 62.488 3.057 -4.457 -99.200 -91.000 HIS 40 0.900 71.903 3.920 2.393 -99.200 -91.000 TRP 55 1.040 55.653 1.246 -0.707 -99.200 -91.000 TRP6 55 1.020 57.327 2.452 -1.925 -99.200 -91.000 PHE 56 1.000 60.147 1.244 -6.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ocpA1 MET 1 HA -0.00 -0.00 0.22 -0.75 4.52 3.98 1ocpA1 MET 1 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.15 1ocpA1 MET 1 HB3 -0.00 0.02 -0.08 -0.04 2.03 1.92 1ocpA1 MET 1 HG2 0.00 -0.00 0.05 -0.04 2.63 2.64 1ocpA1 MET 1 HG3 0.00 0.01 0.02 -0.04 2.56 2.55 1ocpA1 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1ocpA1 GLU 2 H -0.00 0.19 0.01 -0.55 8.60 8.26 1ocpA1 GLU 2 HA -0.00 0.17 0.74 -0.75 4.29 4.44 1ocpA1 GLU 2 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 1ocpA1 GLU 2 HB3 -0.00 -0.01 0.20 -0.04 1.99 2.14 1ocpA1 GLU 2 HG2 -0.00 -0.02 0.09 -0.04 2.34 2.36 1ocpA1 GLU 2 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 1ocpA1 THR 3 H -0.00 0.35 -0.49 -0.55 8.28 7.59 1ocpA1 THR 3 HA -0.00 0.18 0.87 -0.75 4.39 4.69 1ocpA1 THR 3 HB -0.00 0.06 -0.14 -0.04 4.32 4.20 1ocpA1 THR 3 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.07 1ocpA1 LEU 4 H -0.00 0.20 0.01 -0.55 8.37 8.03 1ocpA1 LEU 4 HA -0.00 0.17 0.78 -0.75 4.35 4.54 1ocpA1 LEU 4 HB2 -0.00 -0.02 0.18 -0.04 1.64 1.76 1ocpA1 LEU 4 HB3 -0.00 0.07 -0.11 -0.04 1.64 1.55 1ocpA1 LEU 4 HG -0.00 0.01 0.00 -0.04 1.64 1.61 1ocpA1 LEU 4 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 1ocpA1 LEU 4 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 1ocpA1 VAL 5 H 0.00 0.14 -0.12 -0.55 8.24 7.71 1ocpA1 VAL 5 HA 0.00 0.17 0.65 -0.75 4.13 4.20 1ocpA1 VAL 5 HB 0.00 0.00 0.01 -0.04 2.12 2.10 1ocpA1 VAL 5 HG13 0.00 0.01 0.13 -0.04 0.97 1.07 1ocpA1 VAL 5 HG23 -0.00 0.00 -0.23 -0.04 0.95 0.68 1ocpA1 GLN 6 H 0.00 0.05 -0.09 -0.55 8.47 7.89 1ocpA1 GLN 6 HA 0.00 0.23 0.68 -0.75 4.36 4.52 1ocpA1 GLN 6 HB2 0.00 -0.08 -0.00 -0.04 2.15 2.03 1ocpA1 GLN 6 HB3 0.00 0.05 0.16 -0.04 2.02 2.20 1ocpA1 GLN 6 HG2 0.00 0.06 0.05 -0.04 2.40 2.47 1ocpA1 GLN 6 HG3 0.00 0.00 -0.61 -0.04 2.39 1.75 1ocpA1 GLN 6 HE21 0.00 0.03 0.00 -0.04 6.97 6.96 1ocpA1 GLN 6 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 1ocpA1 ALA 7 H 0.00 0.10 -0.12 -0.55 8.40 7.84 1ocpA1 ALA 7 HA 0.00 0.09 0.40 -0.75 4.34 4.07 1ocpA1 ALA 7 HB3 0.00 -0.02 -0.12 -0.04 1.41 1.23 1ocpA1 ARG 8 H 0.01 -0.04 0.05 -0.55 8.46 7.92 1ocpA1 ARG 8 HA 0.02 0.27 0.72 -0.75 4.34 4.59 1ocpA1 ARG 8 HB2 0.02 -0.13 0.12 -0.04 1.90 1.86 1ocpA1 ARG 8 HB3 0.02 0.06 0.02 -0.04 1.80 1.86 1ocpA1 ARG 8 HG2 0.01 0.13 -0.10 -0.04 1.67 1.67 1ocpA1 ARG 8 HG3 0.01 -0.08 -0.01 -0.04 1.67 1.55 1ocpA1 ARG 8 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 1ocpA1 ARG 8 HD3 0.02 0.03 -0.00 -0.04 3.22 3.23 1ocpA1 LYS 9 H 0.02 -0.14 0.06 -0.55 8.42 7.81 1ocpA1 LYS 9 HA 0.04 0.30 0.90 -0.75 4.32 4.80 1ocpA1 LYS 9 HB2 0.03 -0.11 0.13 -0.04 1.87 1.89 1ocpA1 LYS 9 HB3 0.05 0.04 -0.01 -0.04 1.79 1.82 1ocpA1 LYS 9 HG2 0.05 0.02 -0.20 -0.04 1.46 1.29 1ocpA1 LYS 9 HG3 0.08 -0.01 -0.01 -0.04 1.46 1.48 1ocpA1 LYS 9 HD2 0.10 -0.01 0.01 -0.04 1.69 1.74 1ocpA1 LYS 9 HD3 0.06 0.04 0.09 -0.04 1.68 1.83 1ocpA1 LYS 9 HE2 0.05 0.06 -0.01 -0.04 2.99 3.05 1ocpA1 LYS 9 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 1ocpA1 ARG 10 H 0.01 -0.07 0.04 -0.55 8.46 7.88 1ocpA1 ARG 10 HA 0.01 0.20 0.56 -0.75 4.34 4.36 1ocpA1 ARG 10 HB2 0.02 0.02 -0.28 -0.04 1.90 1.63 1ocpA1 ARG 10 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.80 1ocpA1 ARG 10 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.58 1ocpA1 ARG 10 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 1ocpA1 ARG 10 HD2 0.02 0.05 0.10 -0.04 3.22 3.36 1ocpA1 ARG 10 HD3 0.04 0.06 -0.03 -0.04 3.22 3.24 1ocpA1 LYS 11 H -0.02 0.30 0.24 -0.55 8.42 8.38 1ocpA1 LYS 11 HA -0.01 0.12 0.60 -0.75 4.32 4.26 1ocpA1 LYS 11 HB2 -0.02 -0.14 0.13 -0.04 1.87 1.79 1ocpA1 LYS 11 HB3 -0.02 0.21 -0.12 -0.04 1.79 1.82 1ocpA1 LYS 11 HG2 -0.03 -0.04 -0.05 -0.04 1.46 1.30 1ocpA1 LYS 11 HG3 -0.05 -0.07 -0.20 -0.04 1.46 1.10 1ocpA1 LYS 11 HD2 -0.04 0.05 -0.08 -0.04 1.69 1.57 1ocpA1 LYS 11 HD3 -0.02 0.05 -0.05 -0.04 1.68 1.61 1ocpA1 LYS 11 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1ocpA1 LYS 11 HE3 -0.01 0.03 -0.13 -0.04 2.99 2.84 1ocpA1 ARG 12 H -0.02 0.18 0.17 -0.55 8.46 8.24 1ocpA1 ARG 12 HA -0.04 0.24 0.66 -0.75 4.34 4.45 1ocpA1 ARG 12 HB2 -0.02 0.03 0.15 -0.04 1.90 2.02 1ocpA1 ARG 12 HB3 -0.02 0.02 -0.07 -0.04 1.80 1.69 1ocpA1 ARG 12 HG2 -0.01 0.03 -0.09 -0.04 1.67 1.55 1ocpA1 ARG 12 HG3 -0.01 0.08 -0.02 -0.04 1.67 1.68 1ocpA1 ARG 12 HD2 -0.00 0.04 -0.05 -0.04 3.22 3.17 1ocpA1 ARG 12 HD3 -0.01 -0.23 -0.16 -0.04 3.22 2.79 1ocpA1 THR 13 H -0.03 0.03 0.10 -0.55 8.28 7.83 1ocpA1 THR 13 HA -0.02 0.19 0.59 -0.75 4.39 4.38 1ocpA1 THR 13 HB -0.03 0.03 0.03 -0.04 4.32 4.31 1ocpA1 THR 13 HG23 -0.02 0.03 0.06 -0.04 1.22 1.25 1ocpA1 SER 14 H -0.05 -0.09 -0.19 -0.55 8.46 7.59 1ocpA1 SER 14 HA -0.05 0.16 0.47 -0.75 4.49 4.31 1ocpA1 SER 14 HB2 -0.06 0.17 0.12 -0.04 3.95 4.14 1ocpA1 SER 14 HB3 -0.05 0.08 -0.05 -0.04 3.93 3.87 1ocpA1 ILE 15 H -0.06 0.02 -0.32 -0.55 8.25 7.34 1ocpA1 ILE 15 HA -0.14 0.20 0.62 -0.75 4.18 4.10 1ocpA1 ILE 15 HB -0.08 -0.07 -0.02 -0.04 1.89 1.68 1ocpA1 ILE 15 HG12 -0.09 0.01 -0.70 -0.04 1.49 0.66 1ocpA1 ILE 15 HG13 -0.10 -0.11 -0.09 -0.04 1.21 0.87 1ocpA1 ILE 15 HG23 -0.17 -0.00 0.02 -0.04 0.93 0.73 1ocpA1 ILE 15 HD13 -0.18 0.09 0.07 -0.04 0.88 0.81 1ocpA1 GLU 16 H -0.09 0.19 0.01 -0.55 8.60 8.16 1ocpA1 GLU 16 HA -0.05 0.14 0.54 -0.75 4.29 4.17 1ocpA1 GLU 16 HB2 -0.06 -0.01 0.14 -0.04 2.09 2.12 1ocpA1 GLU 16 HB3 -0.03 -0.07 0.14 -0.04 1.99 1.99 1ocpA1 GLU 16 HG2 -0.04 -0.00 0.01 -0.04 2.34 2.26 1ocpA1 GLU 16 HG3 -0.04 0.09 0.03 -0.04 2.34 2.39 1ocpA1 ASN 17 H -0.03 0.21 0.23 -0.55 8.53 8.39 1ocpA1 ASN 17 HA -0.14 0.12 0.43 -0.75 4.76 4.41 1ocpA1 ASN 17 HB2 0.03 0.01 0.19 -0.04 2.88 3.07 1ocpA1 ASN 17 HB3 0.07 0.04 0.04 -0.04 2.79 2.89 1ocpA1 ASN 17 HD21 0.18 0.01 -0.00 -0.04 7.03 7.18 1ocpA1 ASN 17 HD22 0.31 0.04 0.02 -0.04 7.74 8.07 1ocpA1 ARG 18 H -0.02 0.01 -0.37 -0.55 8.46 7.52 1ocpA1 ARG 18 HA 0.11 0.16 0.51 -0.75 4.34 4.37 1ocpA1 ARG 18 HB2 0.02 -0.05 0.06 -0.04 1.90 1.89 1ocpA1 ARG 18 HB3 0.01 0.07 -0.10 -0.04 1.80 1.74 1ocpA1 ARG 18 HG2 0.05 0.04 -0.02 -0.04 1.67 1.70 1ocpA1 ARG 18 HG3 0.09 0.03 0.02 -0.04 1.67 1.78 1ocpA1 ARG 18 HD2 0.14 0.04 -0.07 -0.04 3.22 3.29 1ocpA1 ARG 18 HD3 0.07 -0.08 -0.05 -0.04 3.22 3.13 1ocpA1 VAL 19 H -0.10 0.05 -0.28 -0.55 8.24 7.36 1ocpA1 VAL 19 HA -0.11 0.12 0.42 -0.75 4.13 3.81 1ocpA1 VAL 19 HB -0.12 -0.18 0.12 -0.04 2.12 1.91 1ocpA1 VAL 19 HG13 -0.24 0.11 -0.14 -0.04 0.97 0.66 1ocpA1 VAL 19 HG23 -0.13 0.04 0.03 -0.04 0.95 0.84 1ocpA1 ARG 20 H -0.36 0.40 -0.22 -0.55 8.46 7.73 1ocpA1 ARG 20 HA -0.90 0.07 0.40 -0.75 4.34 3.16 1ocpA1 ARG 20 HB2 -0.92 0.07 0.09 -0.04 1.90 1.11 1ocpA1 ARG 20 HB3 -1.11 0.03 -0.03 -0.04 1.80 0.64 1ocpA1 ARG 20 HG2 -0.73 -0.00 0.00 -0.04 1.67 0.90 1ocpA1 ARG 20 HG3 -0.41 0.05 -0.03 -0.04 1.67 1.23 1ocpA1 ARG 20 HD2 -0.23 -0.01 -0.02 -0.04 3.22 2.92 1ocpA1 ARG 20 HD3 -0.28 0.03 -0.01 -0.04 3.22 2.92 1ocpA1 TRP 21 H -0.35 0.32 -0.27 -0.55 7.97 7.13 1ocpA1 TRP 21 HA 0.39 0.07 0.57 -0.75 4.62 4.89 1ocpA1 TRP 21 HB2 0.11 0.06 0.12 -0.04 3.23 3.47 1ocpA1 TRP 21 HB3 0.15 -0.01 0.13 -0.04 3.23 3.46 1ocpA1 TRP 21 HD1 0.10 -0.00 0.04 -0.04 7.22 7.31 1ocpA1 TRP 21 HE1 0.12 -0.03 0.01 -0.04 10.20 10.26 1ocpA1 TRP 21 HE3 0.64 -0.02 -0.07 -0.04 7.59 8.10 1ocpA1 TRP 21 HZ2 0.15 -0.01 -0.02 -0.04 7.44 7.52 1ocpA1 TRP 21 HZ3 -0.27 0.04 -0.06 -0.04 7.13 6.80 1ocpA1 TRP 21 HH2 -0.14 0.02 -0.03 -0.04 7.19 7.00 1ocpA1 SER 22 H 0.01 0.20 -0.78 -0.55 8.46 7.34 1ocpA1 SER 22 HA 0.11 0.03 0.51 -0.75 4.49 4.38 1ocpA1 SER 22 HB2 -0.01 0.13 0.15 -0.04 3.95 4.18 1ocpA1 SER 22 HB3 -0.07 0.12 0.14 -0.04 3.93 4.07 1ocpA1 LEU 23 H -0.13 0.42 -0.17 -0.55 8.37 7.94 1ocpA1 LEU 23 HA -0.15 0.01 0.33 -0.75 4.35 3.79 1ocpA1 LEU 23 HB2 -0.94 0.23 0.15 -0.04 1.64 1.05 1ocpA1 LEU 23 HB3 -0.23 -0.06 -0.04 -0.04 1.64 1.27 1ocpA1 LEU 23 HG -0.47 0.16 0.10 -0.04 1.64 1.40 1ocpA1 LEU 23 HD13 -1.64 0.00 0.03 -0.04 0.93 -0.72 1ocpA1 LEU 23 HD23 -0.27 -0.02 -0.04 -0.04 0.89 0.52 1ocpA1 GLU 24 H 0.65 0.29 -0.33 -0.55 8.60 8.66 1ocpA1 GLU 24 HA 0.92 0.02 0.32 -0.75 4.29 4.80 1ocpA1 GLU 24 HB2 1.06 -0.03 0.15 -0.04 2.09 3.23 1ocpA1 GLU 24 HB3 0.43 0.07 0.02 -0.04 1.99 2.48 1ocpA1 GLU 24 HG2 0.30 0.01 -0.00 -0.04 2.34 2.61 1ocpA1 GLU 24 HG3 0.52 -0.01 0.02 -0.04 2.34 2.82 1ocpA1 THR 25 H 0.27 0.43 -0.19 -0.55 8.28 8.24 1ocpA1 THR 25 HA 0.15 0.03 0.39 -0.75 4.39 4.20 1ocpA1 THR 25 HB 0.12 -0.02 0.11 -0.04 4.32 4.49 1ocpA1 THR 25 HG23 0.08 0.01 0.08 -0.04 1.22 1.35 1ocpA1 MET 26 H 0.07 0.39 -0.47 -0.55 8.47 7.92 1ocpA1 MET 26 HA -0.06 0.02 0.48 -0.75 4.52 4.21 1ocpA1 MET 26 HB2 -0.36 0.14 0.13 -0.04 2.15 2.02 1ocpA1 MET 26 HB3 -0.29 -0.10 0.05 -0.04 2.03 1.65 1ocpA1 MET 26 HG2 -0.05 0.27 0.03 -0.04 2.63 2.84 1ocpA1 MET 26 HG3 -0.13 -0.07 -0.05 -0.04 2.56 2.27 1ocpA1 MET 26 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.95 1ocpA1 PHE 27 H 0.20 0.46 -0.19 -0.55 8.34 8.26 1ocpA1 PHE 27 HA 0.07 0.06 0.70 -0.75 4.62 4.70 1ocpA1 PHE 27 HB2 0.45 0.07 0.08 -0.04 3.15 3.71 1ocpA1 PHE 27 HB3 0.50 -0.01 0.05 -0.04 3.06 3.56 1ocpA1 PHE 27 HD2 0.18 0.02 -0.14 -0.04 7.28 7.30 1ocpA1 PHE 27 HE2 -0.17 -0.07 -0.10 -0.04 7.38 7.00 1ocpA1 PHE 27 HZ -0.23 -0.07 -0.09 -0.04 7.32 6.89 1ocpA1 LEU 28 H 0.23 0.34 -0.25 -0.55 8.37 8.14 1ocpA1 LEU 28 HA 0.17 0.12 0.56 -0.75 4.35 4.45 1ocpA1 LEU 28 HB2 0.13 0.03 0.09 -0.04 1.64 1.85 1ocpA1 LEU 28 HB3 0.10 -0.06 0.15 -0.04 1.64 1.78 1ocpA1 LEU 28 HG 0.27 0.15 -0.03 -0.04 1.64 1.99 1ocpA1 LEU 28 HD13 0.12 -0.04 -0.13 -0.04 0.93 0.83 1ocpA1 LEU 28 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 1ocpA1 LYS 29 H 0.11 0.14 -0.76 -0.55 8.42 7.35 1ocpA1 LYS 29 HA 0.05 0.14 0.76 -0.75 4.32 4.52 1ocpA1 LYS 29 HB2 0.02 -0.08 0.03 -0.04 1.87 1.80 1ocpA1 LYS 29 HB3 0.03 0.08 0.01 -0.04 1.79 1.87 1ocpA1 LYS 29 HG2 0.04 0.08 0.06 -0.04 1.46 1.60 1ocpA1 LYS 29 HG3 0.03 -0.07 -0.11 -0.04 1.46 1.27 1ocpA1 LYS 29 HD2 -0.01 -0.09 0.01 -0.04 1.69 1.55 1ocpA1 LYS 29 HD3 -0.04 0.12 0.13 -0.04 1.68 1.85 1ocpA1 LYS 29 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 1ocpA1 LYS 29 HE3 -0.03 -0.10 0.00 -0.04 2.99 2.82 1ocpA1 CYS 30 H 0.09 0.21 0.00 -0.55 8.50 8.26 1ocpA1 CYS 30 HA 0.06 0.21 0.74 -0.75 4.58 4.84 1ocpA1 CYS 30 HB2 0.05 -0.01 -0.03 -0.04 2.97 2.94 1ocpA1 CYS 30 HB3 0.06 -0.13 -0.02 -0.04 2.97 2.83 1ocpA1 PRO 31 HA 0.13 0.21 0.54 -0.51 4.44 4.81 1ocpA1 PRO 31 HB2 0.06 0.00 0.12 -0.04 2.28 2.42 1ocpA1 PRO 31 HB3 0.06 0.05 0.09 -0.04 2.02 2.18 1ocpA1 PRO 31 HG2 0.04 0.01 -0.02 -0.04 2.03 2.02 1ocpA1 PRO 31 HG3 0.04 0.05 0.04 -0.04 2.03 2.12 1ocpA1 PRO 31 HD2 0.05 0.06 0.16 -0.04 3.68 3.90 1ocpA1 PRO 31 HD3 0.05 0.20 0.15 -0.04 3.65 4.02 1ocpA1 LYS 32 H 0.09 0.01 -0.60 -0.55 8.42 7.35 1ocpA1 LYS 32 HA 0.08 0.25 0.87 -0.75 4.32 4.77 1ocpA1 LYS 32 HB2 0.05 -0.04 0.09 -0.04 1.87 1.93 1ocpA1 LYS 32 HB3 0.05 0.03 -0.07 -0.04 1.79 1.75 1ocpA1 LYS 32 HG2 0.05 -0.03 -0.00 -0.04 1.46 1.44 1ocpA1 LYS 32 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 1ocpA1 LYS 32 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 1ocpA1 LYS 32 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1ocpA1 LYS 32 HE2 0.03 -0.04 0.06 -0.04 2.99 3.00 1ocpA1 LYS 32 HE3 0.03 -0.00 0.02 -0.04 2.99 2.99 1ocpA1 PRO 33 HA 0.09 0.02 0.50 -0.51 4.44 4.54 1ocpA1 PRO 33 HB2 0.23 -0.02 -0.07 -0.04 2.28 2.37 1ocpA1 PRO 33 HB3 0.28 0.10 0.06 -0.04 2.02 2.41 1ocpA1 PRO 33 HG2 0.20 -0.03 0.03 -0.04 2.03 2.19 1ocpA1 PRO 33 HG3 0.34 0.13 0.03 -0.04 2.03 2.50 1ocpA1 PRO 33 HD2 0.16 0.16 -0.05 -0.04 3.68 3.90 1ocpA1 PRO 33 HD3 0.20 0.15 -0.46 -0.04 3.65 3.50 1ocpA1 SER 34 H 0.05 0.12 0.22 -0.55 8.46 8.31 1ocpA1 SER 34 HA 0.05 0.20 0.56 -0.75 4.49 4.55 1ocpA1 SER 34 HB2 0.02 0.03 0.20 -0.04 3.95 4.16 1ocpA1 SER 34 HB3 0.03 -0.25 0.10 -0.04 3.93 3.77 1ocpA1 LEU 35 H 0.04 0.25 0.18 -0.55 8.37 8.30 1ocpA1 LEU 35 HA 0.06 0.14 0.39 -0.75 4.35 4.19 1ocpA1 LEU 35 HB2 0.04 0.04 0.10 -0.04 1.64 1.78 1ocpA1 LEU 35 HB3 0.04 0.08 0.14 -0.04 1.64 1.87 1ocpA1 LEU 35 HG 0.03 0.01 -0.29 -0.04 1.64 1.34 1ocpA1 LEU 35 HD13 0.02 0.02 -0.01 -0.04 0.93 0.93 1ocpA1 LEU 35 HD23 0.03 -0.05 0.09 -0.04 0.89 0.92 1ocpA1 GLN 36 H 0.03 0.05 -0.39 -0.55 8.47 7.62 1ocpA1 GLN 36 HA 0.03 0.12 0.47 -0.75 4.36 4.23 1ocpA1 GLN 36 HB2 0.02 -0.04 0.10 -0.04 2.15 2.19 1ocpA1 GLN 36 HB3 0.01 0.08 -0.04 -0.04 2.02 2.02 1ocpA1 GLN 36 HG2 0.02 -0.01 0.02 -0.04 2.40 2.39 1ocpA1 GLN 36 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 1ocpA1 GLN 36 HE21 0.02 -0.02 0.06 -0.04 6.97 6.99 1ocpA1 GLN 36 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 1ocpA1 GLN 37 H 0.03 0.09 -0.23 -0.55 8.47 7.81 1ocpA1 GLN 37 HA 0.02 0.06 0.40 -0.75 4.36 4.09 1ocpA1 GLN 37 HB2 0.00 -0.08 0.16 -0.04 2.15 2.19 1ocpA1 GLN 37 HB3 0.04 0.17 0.05 -0.04 2.02 2.24 1ocpA1 GLN 37 HG2 -0.08 0.09 -0.03 -0.04 2.40 2.33 1ocpA1 GLN 37 HG3 -0.05 -0.04 0.08 -0.04 2.39 2.34 1ocpA1 GLN 37 HE21 -0.08 -0.01 -0.00 -0.04 6.97 6.84 1ocpA1 GLN 37 HE22 -0.09 0.02 0.00 -0.04 7.69 7.58 1ocpA1 ILE 38 H 0.06 0.23 -0.63 -0.55 8.25 7.35 1ocpA1 ILE 38 HA 0.10 0.09 0.41 -0.75 4.18 4.03 1ocpA1 ILE 38 HB 0.06 0.16 0.17 -0.04 1.89 2.23 1ocpA1 ILE 38 HG12 0.10 0.11 -0.17 -0.04 1.49 1.49 1ocpA1 ILE 38 HG13 0.07 -0.01 -0.07 -0.04 1.21 1.16 1ocpA1 ILE 38 HG23 0.06 -0.02 -0.10 -0.04 0.93 0.83 1ocpA1 ILE 38 HD13 0.15 0.00 -0.09 -0.04 0.88 0.91 1ocpA1 THR 39 H 0.05 0.36 -0.35 -0.55 8.28 7.79 1ocpA1 THR 39 HA 0.02 0.01 0.48 -0.75 4.39 4.14 1ocpA1 THR 39 HB 0.05 0.06 0.10 -0.04 4.32 4.48 1ocpA1 THR 39 HG23 0.01 -0.02 0.05 -0.04 1.22 1.22 1ocpA1 HIS 40 H 0.11 0.42 -0.15 -0.55 8.41 8.24 1ocpA1 HIS 40 HA -0.04 0.02 0.38 -0.75 4.63 4.24 1ocpA1 HIS 40 HB2 -0.03 -0.00 0.11 -0.04 3.26 3.30 1ocpA1 HIS 40 HB3 -0.06 0.11 -0.02 -0.04 3.20 3.19 1ocpA1 HIS 40 HD2 -0.06 0.03 -0.04 -0.04 6.97 6.85 1ocpA1 HIS 40 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.66 1ocpA1 ILE 41 H 0.02 0.19 -0.77 -0.55 8.25 7.15 1ocpA1 ILE 41 HA -0.10 0.08 0.43 -0.75 4.18 3.84 1ocpA1 ILE 41 HB 0.04 0.03 0.23 -0.04 1.89 2.15 1ocpA1 ILE 41 HG12 -0.04 -0.03 -0.04 -0.04 1.49 1.34 1ocpA1 ILE 41 HG13 -0.24 -0.01 -0.01 -0.04 1.21 0.91 1ocpA1 ILE 41 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 1ocpA1 ILE 41 HD13 -0.29 -0.00 -0.18 -0.04 0.88 0.37 1ocpA1 ALA 42 H -0.03 0.48 -0.17 -0.55 8.40 8.14 1ocpA1 ALA 42 HA -0.07 -0.04 0.32 -0.75 4.34 3.79 1ocpA1 ALA 42 HB3 -0.04 0.06 0.11 -0.04 1.41 1.50 1ocpA1 ASN 43 H -0.11 0.50 -0.08 -0.55 8.53 8.30 1ocpA1 ASN 43 HA -0.11 0.01 0.40 -0.75 4.76 4.31 1ocpA1 ASN 43 HB2 -0.35 0.08 0.03 -0.04 2.88 2.60 1ocpA1 ASN 43 HB3 -0.19 -0.02 0.08 -0.04 2.79 2.62 1ocpA1 ASN 43 HD21 -0.11 -0.02 -0.08 -0.04 7.03 6.77 1ocpA1 ASN 43 HD22 -0.04 -0.06 -0.05 -0.04 7.74 7.56 1ocpA1 GLN 44 H -0.16 0.12 -1.04 -0.55 8.47 6.84 1ocpA1 GLN 44 HA -0.15 0.01 0.49 -0.75 4.36 3.95 1ocpA1 GLN 44 HB2 -0.13 0.06 0.35 -0.04 2.15 2.38 1ocpA1 GLN 44 HB3 -0.13 -0.10 0.01 -0.04 2.02 1.76 1ocpA1 GLN 44 HG2 -0.15 0.09 0.03 -0.04 2.40 2.32 1ocpA1 GLN 44 HG3 -0.05 -0.09 -0.04 -0.04 2.39 2.17 1ocpA1 GLN 44 HE21 -0.11 -0.00 -0.03 -0.04 6.97 6.78 1ocpA1 GLN 44 HE22 -0.04 -0.05 0.02 -0.04 7.69 7.58 1ocpA1 LEU 45 H -0.13 0.40 -0.12 -0.55 8.37 7.97 1ocpA1 LEU 45 HA -0.12 0.16 0.78 -0.75 4.35 4.42 1ocpA1 LEU 45 HB2 -0.18 -0.09 0.12 -0.04 1.64 1.45 1ocpA1 LEU 45 HB3 -0.19 0.03 -0.16 -0.04 1.64 1.27 1ocpA1 LEU 45 HG -0.16 -0.08 -0.09 -0.04 1.64 1.27 1ocpA1 LEU 45 HD13 -0.34 -0.04 -0.09 -0.04 0.93 0.42 1ocpA1 LEU 45 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.63 1ocpA1 GLY 46 H -0.10 0.24 -0.11 -0.55 8.43 7.91 1ocpA1 GLY 46 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.72 1ocpA1 GLY 46 HA3 -0.07 -0.04 0.34 -0.51 4.01 3.74 1ocpA1 LEU 47 H -0.09 0.08 -0.43 -0.55 8.37 7.38 1ocpA1 LEU 47 HA -0.06 0.16 0.81 -0.75 4.35 4.50 1ocpA1 LEU 47 HB2 -0.08 -0.12 0.08 -0.04 1.64 1.47 1ocpA1 LEU 47 HB3 -0.13 0.18 -0.03 -0.04 1.64 1.63 1ocpA1 LEU 47 HG -0.05 0.11 -0.24 -0.04 1.64 1.42 1ocpA1 LEU 47 HD13 -0.15 -0.01 -0.21 -0.04 0.93 0.52 1ocpA1 LEU 47 HD23 -0.08 -0.01 -0.29 -0.04 0.89 0.47 1ocpA1 GLU 48 H -0.03 0.10 0.14 -0.55 8.60 8.26 1ocpA1 GLU 48 HA -0.02 0.23 0.71 -0.75 4.29 4.45 1ocpA1 GLU 48 HB2 -0.01 0.12 0.12 -0.04 2.09 2.27 1ocpA1 GLU 48 HB3 -0.00 -0.19 0.11 -0.04 1.99 1.87 1ocpA1 GLU 48 HG2 0.00 -0.13 0.05 -0.04 2.34 2.23 1ocpA1 GLU 48 HG3 -0.01 0.07 0.13 -0.04 2.34 2.49 1ocpA1 LYS 49 H -0.00 0.26 0.16 -0.55 8.42 8.29 1ocpA1 LYS 49 HA 0.02 0.11 0.31 -0.75 4.32 4.01 1ocpA1 LYS 49 HB2 0.02 -0.00 0.07 -0.04 1.87 1.91 1ocpA1 LYS 49 HB3 0.03 0.05 0.05 -0.04 1.79 1.87 1ocpA1 LYS 49 HG2 0.02 0.06 0.01 -0.04 1.46 1.51 1ocpA1 LYS 49 HG3 0.00 -0.01 0.10 -0.04 1.46 1.51 1ocpA1 LYS 49 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 1ocpA1 LYS 49 HD3 0.01 -0.02 0.05 -0.04 1.68 1.67 1ocpA1 LYS 49 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1ocpA1 LYS 49 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1ocpA1 ASP 50 H 0.01 0.03 -0.52 -0.55 8.40 7.38 1ocpA1 ASP 50 HA 0.04 0.13 0.48 -0.75 4.63 4.53 1ocpA1 ASP 50 HB2 0.02 -0.00 0.07 -0.04 2.71 2.75 1ocpA1 ASP 50 HB3 0.02 0.02 -0.00 -0.04 2.70 2.70 1ocpA1 VAL 51 H 0.02 0.23 -0.08 -0.55 8.24 7.86 1ocpA1 VAL 51 HA 0.07 0.13 0.57 -0.75 4.13 4.14 1ocpA1 VAL 51 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1ocpA1 VAL 51 HG13 -0.03 -0.01 0.05 -0.04 0.97 0.94 1ocpA1 VAL 51 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1ocpA1 VAL 52 H 0.04 0.30 -0.32 -0.55 8.24 7.72 1ocpA1 VAL 52 HA 0.11 0.12 0.49 -0.75 4.13 4.10 1ocpA1 VAL 52 HB -0.00 0.03 -0.09 -0.04 2.12 2.02 1ocpA1 VAL 52 HG13 0.07 0.05 -0.11 -0.04 0.97 0.94 1ocpA1 VAL 52 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.82 1ocpA1 ARG 53 H 0.10 0.29 -0.33 -0.55 8.46 7.96 1ocpA1 ARG 53 HA 0.16 0.12 0.52 -0.75 4.34 4.38 1ocpA1 ARG 53 HB2 0.07 0.16 0.16 -0.04 1.90 2.25 1ocpA1 ARG 53 HB3 0.07 0.02 0.10 -0.04 1.80 1.95 1ocpA1 ARG 53 HG2 0.09 0.01 0.03 -0.04 1.67 1.76 1ocpA1 ARG 53 HG3 0.06 -0.01 -0.00 -0.04 1.67 1.67 1ocpA1 ARG 53 HD2 0.06 0.01 -0.37 -0.04 3.22 2.88 1ocpA1 ARG 53 HD3 0.05 0.01 -0.09 -0.04 3.22 3.15 1ocpA1 VAL 54 H 0.11 0.40 -0.07 -0.55 8.24 8.13 1ocpA1 VAL 54 HA 0.06 0.07 0.44 -0.75 4.13 3.94 1ocpA1 VAL 54 HB 0.10 0.03 0.10 -0.04 2.12 2.31 1ocpA1 VAL 54 HG13 0.05 -0.00 0.02 -0.04 0.97 0.99 1ocpA1 VAL 54 HG23 0.05 -0.01 0.08 -0.04 0.95 1.03 1ocpA1 TRP 55 H 0.31 0.24 -0.54 -0.55 7.97 7.43 1ocpA1 TRP 55 HA 0.07 0.06 0.48 -0.75 4.62 4.47 1ocpA1 TRP 55 HB2 -0.01 0.01 0.12 -0.04 3.23 3.31 1ocpA1 TRP 55 HB3 0.04 0.05 0.15 -0.04 3.23 3.42 1ocpA1 TRP 55 HD1 -0.22 -0.03 0.01 -0.04 7.22 6.94 1ocpA1 TRP 55 HE1 -1.82 -0.06 -0.11 -0.04 10.20 8.17 1ocpA1 TRP 55 HE3 0.18 0.14 -0.26 -0.04 7.59 7.61 1ocpA1 TRP 55 HZ2 0.63 -0.02 -0.02 -0.04 7.44 7.99 1ocpA1 TRP 55 HZ3 0.23 0.04 -0.15 -0.04 7.13 7.21 1ocpA1 TRP 55 HH2 0.60 -0.00 -0.39 -0.04 7.19 7.35 1ocpA1 PHE 56 H 0.42 0.33 -0.41 -0.55 8.34 8.12 1ocpA1 PHE 56 HA -0.48 0.06 0.55 -0.75 4.62 4.00 1ocpA1 PHE 56 HB2 0.11 0.11 0.11 -0.04 3.15 3.43 1ocpA1 PHE 56 HB3 -0.08 0.03 0.02 -0.04 3.06 2.99 1ocpA1 PHE 56 HD2 -0.29 -0.02 -0.05 -0.04 7.28 6.88 1ocpA1 PHE 56 HE2 -0.11 0.02 -0.04 -0.04 7.38 7.21 1ocpA1 PHE 56 HZ -0.06 0.12 -0.02 -0.04 7.32 7.32 1ocpA1 CYS 57 H -0.00 0.23 -0.59 -0.55 8.50 7.58 1ocpA1 CYS 57 HA -0.15 0.05 0.43 -0.75 4.58 4.16 1ocpA1 CYS 57 HB2 -0.01 0.07 0.18 -0.04 2.97 3.17 1ocpA1 CYS 57 HB3 -0.06 0.04 0.05 -0.04 2.97 2.96 1ocpA1 ASN 58 H -0.19 0.31 -0.23 -0.55 8.53 7.88 1ocpA1 ASN 58 HA -0.16 0.10 0.40 -0.75 4.76 4.35 1ocpA1 ASN 58 HB2 -0.14 0.01 -0.01 -0.04 2.88 2.70 1ocpA1 ASN 58 HB3 -0.10 -0.00 0.08 -0.04 2.79 2.72 1ocpA1 ASN 58 HD21 -0.09 0.02 0.13 -0.04 7.03 7.05 1ocpA1 ASN 58 HD22 -0.39 -0.04 0.21 -0.04 7.74 7.47 1ocpA1 ARG 59 H -0.52 0.26 -0.29 -0.55 8.46 7.35 1ocpA1 ARG 59 HA -0.35 0.01 0.30 -0.75 4.34 3.54 1ocpA1 ARG 59 HB2 -0.83 0.06 0.13 -0.04 1.90 1.22 1ocpA1 ARG 59 HB3 -1.09 0.07 -0.07 -0.04 1.80 0.67 1ocpA1 ARG 59 HG2 -0.23 -0.04 0.02 -0.04 1.67 1.38 1ocpA1 ARG 59 HG3 0.05 -0.04 -0.02 -0.04 1.67 1.62 1ocpA1 ARG 59 HD2 0.23 0.02 -0.02 -0.04 3.22 3.41 1ocpA1 ARG 59 HD3 -0.15 0.06 0.00 -0.04 3.22 3.08 1ocpA1 ARG 60 H -0.53 0.21 -0.89 -0.55 8.46 6.70 1ocpA1 ARG 60 HA -0.44 0.07 0.59 -0.75 4.34 3.80 1ocpA1 ARG 60 HB2 -0.35 0.17 0.20 -0.04 1.90 1.88 1ocpA1 ARG 60 HB3 -0.22 -0.10 -0.01 -0.04 1.80 1.43 1ocpA1 ARG 60 HG2 -0.32 -0.04 0.04 -0.04 1.67 1.31 1ocpA1 ARG 60 HG3 -1.13 0.07 -0.02 -0.04 1.67 0.55 1ocpA1 ARG 60 HD2 -0.02 -0.06 -0.05 -0.04 3.22 3.05 1ocpA1 ARG 60 HD3 -0.16 -0.01 -0.04 -0.04 3.22 2.97 1ocpA1 GLN 61 H -0.23 0.40 -0.14 -0.55 8.47 7.95 1ocpA1 GLN 61 HA -0.12 0.03 0.89 -0.75 4.36 4.41 1ocpA1 GLN 61 HB2 -0.08 -0.06 0.16 -0.04 2.15 2.13 1ocpA1 GLN 61 HB3 -0.10 -0.01 0.01 -0.04 2.02 1.88 1ocpA1 GLN 61 HG2 -0.13 0.20 0.10 -0.04 2.40 2.53 1ocpA1 GLN 61 HG3 -0.13 0.08 0.14 -0.04 2.39 2.43 1ocpA1 GLN 61 HE21 -0.06 -0.00 0.02 -0.04 6.97 6.88 1ocpA1 GLN 61 HE22 -0.05 -0.03 0.01 -0.04 7.69 7.58 1ocpA1 LYS 62 H -0.15 0.24 -0.34 -0.55 8.42 7.62 1ocpA1 LYS 62 HA -0.12 0.13 0.57 -0.75 4.32 4.14 1ocpA1 LYS 62 HB2 -0.11 -0.02 -0.01 -0.04 1.87 1.68 1ocpA1 LYS 62 HB3 -0.13 -0.04 0.00 -0.04 1.79 1.59 1ocpA1 LYS 62 HG2 -0.21 0.14 -0.06 -0.04 1.46 1.29 1ocpA1 LYS 62 HG3 -0.17 -0.02 -0.01 -0.04 1.46 1.21 1ocpA1 LYS 62 HD2 -0.17 0.00 -0.09 -0.04 1.69 1.40 1ocpA1 LYS 62 HD3 -0.24 -0.11 -0.52 -0.04 1.68 0.77 1ocpA1 LYS 62 HE2 -0.29 -0.05 -0.08 -0.04 2.99 2.53 1ocpA1 LYS 62 HE3 -0.19 0.00 -0.04 -0.04 2.99 2.72 1ocpA1 GLY 63 H -0.08 -0.02 -0.09 -0.55 8.43 7.70 1ocpA1 GLY 63 HA2 -0.05 0.04 0.16 -0.51 4.01 3.65 1ocpA1 GLY 63 HA3 -0.06 0.11 0.40 -0.51 4.01 3.95 1ocpA1 LYS 64 H -0.06 0.06 0.08 -0.55 8.42 7.94 1ocpA1 LYS 64 HA -0.04 0.19 0.71 -0.75 4.32 4.43 1ocpA1 LYS 64 HB2 -0.06 0.02 0.14 -0.04 1.87 1.94 1ocpA1 LYS 64 HB3 -0.04 0.02 0.10 -0.04 1.79 1.83 1ocpA1 LYS 64 HG2 -0.05 0.02 -0.03 -0.04 1.46 1.36 1ocpA1 LYS 64 HG3 -0.08 -0.10 0.07 -0.04 1.46 1.32 1ocpA1 LYS 64 HD2 -0.06 0.07 0.08 -0.04 1.69 1.74 1ocpA1 LYS 64 HD3 -0.06 0.03 0.10 -0.04 1.68 1.71 1ocpA1 LYS 64 HE2 -0.02 -0.00 0.05 -0.04 2.99 2.98 1ocpA1 LYS 64 HE3 -0.02 -0.03 0.06 -0.04 2.99 2.95 1ocpA1 ARG 65 H -0.04 0.01 -0.13 -0.55 8.46 7.74 1ocpA1 ARG 65 HA -0.03 0.23 0.78 -0.75 4.34 4.57 1ocpA1 ARG 65 HB2 -0.03 0.01 0.06 -0.04 1.90 1.90 1ocpA1 ARG 65 HB3 -0.03 0.05 -0.09 -0.04 1.80 1.69 1ocpA1 ARG 65 HG2 -0.04 -0.12 0.06 -0.04 1.67 1.53 1ocpA1 ARG 65 HG3 -0.04 0.01 0.13 -0.04 1.67 1.74 1ocpA1 ARG 65 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.14 1ocpA1 ARG 65 HD3 -0.04 0.01 0.00 -0.04 3.22 3.15 1ocpA1 SER 66 H -0.03 0.22 -0.17 -0.55 8.46 7.94 1ocpA1 SER 66 HA -0.03 0.13 0.70 -0.75 4.49 4.53 1ocpA1 SER 66 HB2 -0.03 0.02 -0.00 -0.04 3.95 3.90 1ocpA1 SER 66 HB3 -0.03 -0.00 -0.04 -0.04 3.93 3.81 1ocpA1 SER 67 H -0.02 0.24 0.05 -0.55 8.46 8.19 1ocpA1 SER 67 HA -0.02 0.24 0.65 -0.75 4.49 4.60 1ocpA1 SER 67 HB2 -0.02 0.05 -0.23 -0.04 3.95 3.71 1ocpA1 SER 67 HB3 -0.02 0.00 0.03 -0.04 3.93 3.90