============================================================================= 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 59.563 2.668 -10.498 -99.200 -91.000 TRP6 21 1.020 58.402 0.747 -9.638 -99.200 -91.000 PHE 27 1.000 63.890 0.143 0.092 -99.200 -91.000 HIS 40 0.900 62.311 3.385 11.555 -99.200 -91.000 TRP 55 1.040 58.729 -1.362 -5.750 -99.200 -91.000 TRP6 55 1.020 60.417 -0.492 -4.300 -99.200 -91.000 PHE 56 1.000 63.710 -3.218 -1.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ocpA12 MET 1 HA -0.00 0.01 0.22 -0.75 4.52 3.99 1ocpA12 MET 1 HB2 -0.00 -0.07 0.06 -0.04 2.15 2.09 1ocpA12 MET 1 HB3 -0.00 0.03 -0.05 -0.04 2.03 1.97 1ocpA12 MET 1 HG2 -0.00 0.01 0.05 -0.04 2.63 2.65 1ocpA12 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 1ocpA12 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1ocpA12 GLU 2 H -0.00 0.16 0.05 -0.55 8.60 8.27 1ocpA12 GLU 2 HA -0.00 0.21 0.78 -0.75 4.29 4.52 1ocpA12 GLU 2 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.07 1ocpA12 GLU 2 HB3 -0.00 -0.01 0.18 -0.04 1.99 2.12 1ocpA12 GLU 2 HG2 -0.00 0.21 -0.26 -0.04 2.34 2.25 1ocpA12 GLU 2 HG3 0.00 -0.04 -0.20 -0.04 2.34 2.05 1ocpA12 THR 3 H -0.00 0.22 -0.08 -0.55 8.28 7.87 1ocpA12 THR 3 HA -0.01 0.11 0.75 -0.75 4.39 4.49 1ocpA12 THR 3 HB -0.00 0.01 0.04 -0.04 4.32 4.33 1ocpA12 THR 3 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1ocpA12 LEU 4 H -0.01 0.18 0.13 -0.55 8.37 8.13 1ocpA12 LEU 4 HA -0.00 0.10 0.57 -0.75 4.35 4.26 1ocpA12 LEU 4 HB2 -0.01 0.05 0.18 -0.04 1.64 1.83 1ocpA12 LEU 4 HB3 -0.00 -0.08 0.03 -0.04 1.64 1.55 1ocpA12 LEU 4 HG -0.00 0.05 -0.00 -0.04 1.64 1.65 1ocpA12 LEU 4 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1ocpA12 LEU 4 HD23 -0.00 0.04 -0.13 -0.04 0.89 0.75 1ocpA12 VAL 5 H -0.00 0.26 0.13 -0.55 8.24 8.08 1ocpA12 VAL 5 HA -0.00 0.18 0.75 -0.75 4.13 4.31 1ocpA12 VAL 5 HB -0.00 0.02 0.10 -0.04 2.12 2.19 1ocpA12 VAL 5 HG13 -0.00 -0.00 0.11 -0.04 0.97 1.03 1ocpA12 VAL 5 HG23 -0.00 0.05 -0.12 -0.04 0.95 0.84 1ocpA12 GLN 6 H -0.00 0.12 -0.48 -0.55 8.47 7.57 1ocpA12 GLN 6 HA -0.00 0.23 0.78 -0.75 4.36 4.61 1ocpA12 GLN 6 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.13 1ocpA12 GLN 6 HB3 -0.00 -0.02 0.19 -0.04 2.02 2.15 1ocpA12 GLN 6 HG2 -0.00 0.06 -0.01 -0.04 2.40 2.40 1ocpA12 GLN 6 HG3 -0.00 -0.05 -0.37 -0.04 2.39 1.93 1ocpA12 GLN 6 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 1ocpA12 GLN 6 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 1ocpA12 ALA 7 H 0.00 0.17 -0.26 -0.55 8.40 7.76 1ocpA12 ALA 7 HA 0.00 0.14 0.59 -0.75 4.34 4.32 1ocpA12 ALA 7 HB3 0.00 0.02 0.10 -0.04 1.41 1.48 1ocpA12 ARG 8 H 0.00 0.34 0.15 -0.55 8.46 8.39 1ocpA12 ARG 8 HA 0.00 0.14 0.48 -0.75 4.34 4.21 1ocpA12 ARG 8 HB2 0.00 0.04 0.06 -0.04 1.90 1.96 1ocpA12 ARG 8 HB3 0.00 -0.08 -0.00 -0.04 1.80 1.68 1ocpA12 ARG 8 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 1ocpA12 ARG 8 HG3 0.00 0.03 -0.16 -0.04 1.67 1.50 1ocpA12 ARG 8 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1ocpA12 ARG 8 HD3 0.00 0.11 0.00 -0.04 3.22 3.29 1ocpA12 LYS 9 H 0.01 0.18 0.07 -0.55 8.42 8.13 1ocpA12 LYS 9 HA 0.01 0.17 0.72 -0.75 4.32 4.47 1ocpA12 LYS 9 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1ocpA12 LYS 9 HB3 0.01 0.02 0.17 -0.04 1.79 1.95 1ocpA12 LYS 9 HG2 0.01 0.00 0.15 -0.04 1.46 1.58 1ocpA12 LYS 9 HG3 0.01 -0.02 0.06 -0.04 1.46 1.48 1ocpA12 LYS 9 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1ocpA12 LYS 9 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 1ocpA12 LYS 9 HE2 0.01 0.00 0.09 -0.04 2.99 3.05 1ocpA12 LYS 9 HE3 0.01 -0.01 0.07 -0.04 2.99 3.02 1ocpA12 ARG 10 H 0.00 0.13 -0.66 -0.55 8.46 7.39 1ocpA12 ARG 10 HA 0.01 0.15 0.43 -0.75 4.34 4.17 1ocpA12 ARG 10 HB2 0.00 -0.09 -0.26 -0.04 1.90 1.52 1ocpA12 ARG 10 HB3 0.00 -0.02 0.16 -0.04 1.80 1.89 1ocpA12 ARG 10 HG2 0.00 -0.03 0.10 -0.04 1.67 1.70 1ocpA12 ARG 10 HG3 0.01 0.29 0.16 -0.04 1.67 2.09 1ocpA12 ARG 10 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 1ocpA12 ARG 10 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.09 1ocpA12 LYS 11 H 0.00 0.21 -0.02 -0.55 8.42 8.06 1ocpA12 LYS 11 HA -0.00 0.07 0.67 -0.75 4.32 4.30 1ocpA12 LYS 11 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1ocpA12 LYS 11 HB3 0.00 0.09 0.20 -0.04 1.79 2.04 1ocpA12 LYS 11 HG2 -0.00 -0.20 -0.07 -0.04 1.46 1.14 1ocpA12 LYS 11 HG3 -0.00 -0.01 0.08 -0.04 1.46 1.48 1ocpA12 LYS 11 HD2 -0.00 0.02 0.11 -0.04 1.69 1.78 1ocpA12 LYS 11 HD3 -0.00 0.13 0.03 -0.04 1.68 1.80 1ocpA12 LYS 11 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1ocpA12 LYS 11 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.96 1ocpA12 ARG 12 H -0.00 0.28 0.20 -0.55 8.46 8.39 1ocpA12 ARG 12 HA -0.01 0.29 0.69 -0.75 4.34 4.56 1ocpA12 ARG 12 HB2 -0.00 0.05 -0.09 -0.04 1.90 1.81 1ocpA12 ARG 12 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.77 1ocpA12 ARG 12 HG2 -0.01 -0.09 0.07 -0.04 1.67 1.60 1ocpA12 ARG 12 HG3 -0.01 0.17 0.01 -0.04 1.67 1.80 1ocpA12 ARG 12 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1ocpA12 ARG 12 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 1ocpA12 THR 13 H -0.00 0.07 -0.01 -0.55 8.28 7.79 1ocpA12 THR 13 HA -0.01 0.15 0.56 -0.75 4.39 4.34 1ocpA12 THR 13 HB -0.00 0.07 0.05 -0.04 4.32 4.39 1ocpA12 THR 13 HG23 -0.00 0.01 0.04 -0.04 1.22 1.22 1ocpA12 SER 14 H -0.01 0.04 -0.30 -0.55 8.46 7.65 1ocpA12 SER 14 HA -0.01 0.22 0.80 -0.75 4.49 4.75 1ocpA12 SER 14 HB2 -0.01 0.00 -0.08 -0.04 3.95 3.82 1ocpA12 SER 14 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.89 1ocpA12 ILE 15 H -0.01 0.09 -0.55 -0.55 8.25 7.22 1ocpA12 ILE 15 HA -0.02 0.12 0.61 -0.75 4.18 4.13 1ocpA12 ILE 15 HB -0.01 0.27 0.16 -0.04 1.89 2.28 1ocpA12 ILE 15 HG12 -0.01 -0.03 -0.64 -0.04 1.49 0.77 1ocpA12 ILE 15 HG13 -0.00 -0.08 -0.08 -0.04 1.21 1.01 1ocpA12 ILE 15 HG23 -0.01 -0.02 0.07 -0.04 0.93 0.92 1ocpA12 ILE 15 HD13 -0.02 0.05 0.14 -0.04 0.88 1.00 1ocpA12 GLU 16 H -0.01 0.12 -0.08 -0.55 8.60 8.08 1ocpA12 GLU 16 HA -0.02 0.22 0.56 -0.75 4.29 4.30 1ocpA12 GLU 16 HB2 -0.01 0.06 0.11 -0.04 2.09 2.20 1ocpA12 GLU 16 HB3 -0.02 -0.20 0.17 -0.04 1.99 1.90 1ocpA12 GLU 16 HG2 -0.02 -0.03 0.14 -0.04 2.34 2.39 1ocpA12 GLU 16 HG3 -0.01 0.31 0.10 -0.04 2.34 2.70 1ocpA12 ASN 17 H -0.04 0.21 0.18 -0.55 8.53 8.34 1ocpA12 ASN 17 HA -0.06 0.12 0.43 -0.75 4.76 4.50 1ocpA12 ASN 17 HB2 -0.07 -0.01 0.16 -0.04 2.88 2.92 1ocpA12 ASN 17 HB3 -0.14 0.05 0.01 -0.04 2.79 2.67 1ocpA12 ASN 17 HD21 -0.25 -0.01 0.06 -0.04 7.03 6.79 1ocpA12 ASN 17 HD22 -0.14 0.04 0.03 -0.04 7.74 7.63 1ocpA12 ARG 18 H -0.02 0.04 -0.30 -0.55 8.46 7.64 1ocpA12 ARG 18 HA 0.05 0.13 0.42 -0.75 4.34 4.19 1ocpA12 ARG 18 HB2 0.02 0.08 -0.01 -0.04 1.90 1.95 1ocpA12 ARG 18 HB3 0.01 0.03 0.04 -0.04 1.80 1.83 1ocpA12 ARG 18 HG2 -0.01 -0.12 0.00 -0.04 1.67 1.51 1ocpA12 ARG 18 HG3 -0.00 0.04 -0.18 -0.04 1.67 1.49 1ocpA12 ARG 18 HD2 -0.00 0.05 -0.07 -0.04 3.22 3.16 1ocpA12 ARG 18 HD3 0.00 0.04 -0.05 -0.04 3.22 3.18 1ocpA12 VAL 19 H -0.01 0.13 -0.47 -0.55 8.24 7.34 1ocpA12 VAL 19 HA -0.02 0.11 0.39 -0.75 4.13 3.85 1ocpA12 VAL 19 HB -0.02 -0.22 0.00 -0.04 2.12 1.84 1ocpA12 VAL 19 HG13 -0.04 0.08 -0.16 -0.04 0.97 0.80 1ocpA12 VAL 19 HG23 -0.04 0.09 0.03 -0.04 0.95 0.99 1ocpA12 ARG 20 H -0.01 0.34 -0.21 -0.55 8.46 8.03 1ocpA12 ARG 20 HA -0.34 0.06 0.39 -0.75 4.34 3.69 1ocpA12 ARG 20 HB2 0.11 0.09 0.13 -0.04 1.90 2.19 1ocpA12 ARG 20 HB3 0.24 0.01 -0.04 -0.04 1.80 1.97 1ocpA12 ARG 20 HG2 -0.11 -0.01 0.01 -0.04 1.67 1.52 1ocpA12 ARG 20 HG3 -0.02 0.07 0.00 -0.04 1.67 1.68 1ocpA12 ARG 20 HD2 0.19 -0.01 -0.00 -0.04 3.22 3.36 1ocpA12 ARG 20 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.23 1ocpA12 TRP 21 H 0.35 0.40 -0.20 -0.55 7.97 7.98 1ocpA12 TRP 21 HA -0.04 0.06 0.50 -0.75 4.62 4.39 1ocpA12 TRP 21 HB2 -0.02 0.09 0.12 -0.04 3.23 3.39 1ocpA12 TRP 21 HB3 0.03 0.01 0.05 -0.04 3.23 3.28 1ocpA12 TRP 21 HD1 0.08 0.01 0.01 -0.04 7.22 7.28 1ocpA12 TRP 21 HE1 0.13 0.02 -0.01 -0.04 10.20 10.30 1ocpA12 TRP 21 HE3 -0.17 -0.26 -0.46 -0.04 7.59 6.66 1ocpA12 TRP 21 HZ2 0.21 0.03 -0.03 -0.04 7.44 7.60 1ocpA12 TRP 21 HZ3 0.12 -0.03 -0.08 -0.04 7.13 7.10 1ocpA12 TRP 21 HH2 0.44 0.01 -0.04 -0.04 7.19 7.57 1ocpA12 SER 22 H 0.02 0.21 -0.84 -0.55 8.46 7.30 1ocpA12 SER 22 HA 0.01 0.00 0.45 -0.75 4.49 4.20 1ocpA12 SER 22 HB2 -0.02 0.10 0.32 -0.04 3.95 4.31 1ocpA12 SER 22 HB3 -0.06 -0.00 0.02 -0.04 3.93 3.85 1ocpA12 LEU 23 H -0.27 0.44 -0.18 -0.55 8.37 7.82 1ocpA12 LEU 23 HA -0.12 0.01 0.34 -0.75 4.35 3.83 1ocpA12 LEU 23 HB2 -1.68 0.23 0.16 -0.04 1.64 0.31 1ocpA12 LEU 23 HB3 -0.35 -0.06 -0.00 -0.04 1.64 1.18 1ocpA12 LEU 23 HG -0.27 0.12 0.09 -0.04 1.64 1.53 1ocpA12 LEU 23 HD13 -0.58 -0.02 0.01 -0.04 0.93 0.31 1ocpA12 LEU 23 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1ocpA12 GLU 24 H -0.35 0.27 -0.39 -0.55 8.60 7.59 1ocpA12 GLU 24 HA 0.73 0.01 0.32 -0.75 4.29 4.59 1ocpA12 GLU 24 HB2 -0.43 -0.06 0.15 -0.04 2.09 1.71 1ocpA12 GLU 24 HB3 -0.13 0.13 0.11 -0.04 1.99 2.06 1ocpA12 GLU 24 HG2 0.04 -0.00 -0.03 -0.04 2.34 2.31 1ocpA12 GLU 24 HG3 -0.18 -0.02 -0.00 -0.04 2.34 2.10 1ocpA12 THR 25 H 0.02 0.48 -0.12 -0.55 8.28 8.12 1ocpA12 THR 25 HA 0.05 0.01 0.37 -0.75 4.39 4.06 1ocpA12 THR 25 HB 0.00 0.06 -0.00 -0.04 4.32 4.34 1ocpA12 THR 25 HG23 0.03 -0.02 0.04 -0.04 1.22 1.22 1ocpA12 MET 26 H 0.00 0.39 -0.51 -0.55 8.47 7.80 1ocpA12 MET 26 HA -0.10 0.04 0.53 -0.75 4.52 4.23 1ocpA12 MET 26 HB2 -0.26 0.15 0.14 -0.04 2.15 2.14 1ocpA12 MET 26 HB3 -0.36 -0.08 0.03 -0.04 2.03 1.57 1ocpA12 MET 26 HG2 -0.11 -0.05 -0.02 -0.04 2.63 2.41 1ocpA12 MET 26 HG3 -0.09 0.19 -0.01 -0.04 2.56 2.61 1ocpA12 MET 26 HE3 -0.12 -0.01 -0.01 -0.04 2.10 1.91 1ocpA12 PHE 27 H 0.20 0.48 -0.08 -0.55 8.34 8.39 1ocpA12 PHE 27 HA 0.05 0.08 0.71 -0.75 4.62 4.72 1ocpA12 PHE 27 HB2 0.37 0.07 0.08 -0.04 3.15 3.63 1ocpA12 PHE 27 HB3 0.45 -0.01 0.04 -0.04 3.06 3.50 1ocpA12 PHE 27 HD2 0.16 0.10 -0.04 -0.04 7.28 7.45 1ocpA12 PHE 27 HE2 -0.17 -0.07 -0.06 -0.04 7.38 7.04 1ocpA12 PHE 27 HZ -0.27 -0.07 -0.07 -0.04 7.32 6.87 1ocpA12 LEU 28 H 0.15 0.36 -0.26 -0.55 8.37 8.08 1ocpA12 LEU 28 HA 0.10 0.13 0.56 -0.75 4.35 4.39 1ocpA12 LEU 28 HB2 0.07 0.03 0.07 -0.04 1.64 1.77 1ocpA12 LEU 28 HB3 0.05 -0.05 0.14 -0.04 1.64 1.74 1ocpA12 LEU 28 HG 0.15 0.17 -0.02 -0.04 1.64 1.89 1ocpA12 LEU 28 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.77 1ocpA12 LEU 28 HD23 0.03 0.00 -0.08 -0.04 0.89 0.81 1ocpA12 LYS 29 H 0.06 0.11 -0.74 -0.55 8.42 7.30 1ocpA12 LYS 29 HA 0.02 0.16 0.83 -0.75 4.32 4.58 1ocpA12 LYS 29 HB2 -0.00 -0.07 0.03 -0.04 1.87 1.79 1ocpA12 LYS 29 HB3 -0.00 0.07 -0.01 -0.04 1.79 1.80 1ocpA12 LYS 29 HG2 -0.02 0.07 0.06 -0.04 1.46 1.54 1ocpA12 LYS 29 HG3 -0.01 -0.06 -0.10 -0.04 1.46 1.25 1ocpA12 LYS 29 HD2 -0.04 -0.07 0.02 -0.04 1.69 1.56 1ocpA12 LYS 29 HD3 -0.09 0.19 0.14 -0.04 1.68 1.88 1ocpA12 LYS 29 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 1ocpA12 LYS 29 HE3 -0.07 -0.07 0.01 -0.04 2.99 2.83 1ocpA12 CYS 30 H 0.05 0.17 -0.01 -0.55 8.50 8.16 1ocpA12 CYS 30 HA 0.03 0.22 0.77 -0.75 4.58 4.85 1ocpA12 CYS 30 HB2 0.02 -0.02 0.04 -0.04 2.97 2.98 1ocpA12 CYS 30 HB3 0.03 -0.04 0.01 -0.04 2.97 2.92 1ocpA12 PRO 31 HA 0.11 0.21 0.55 -0.51 4.44 4.80 1ocpA12 PRO 31 HB2 0.02 -0.00 0.18 -0.04 2.28 2.44 1ocpA12 PRO 31 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 1ocpA12 PRO 31 HG2 0.02 0.00 -0.03 -0.04 2.03 1.98 1ocpA12 PRO 31 HG3 0.02 0.06 0.02 -0.04 2.03 2.08 1ocpA12 PRO 31 HD2 0.03 0.06 0.11 -0.04 3.68 3.84 1ocpA12 PRO 31 HD3 0.03 0.21 0.09 -0.04 3.65 3.94 1ocpA12 LYS 32 H 0.07 0.05 -0.78 -0.55 8.42 7.21 1ocpA12 LYS 32 HA 0.06 0.24 0.86 -0.75 4.32 4.72 1ocpA12 LYS 32 HB2 0.03 -0.04 0.13 -0.04 1.87 1.94 1ocpA12 LYS 32 HB3 0.03 0.02 -0.09 -0.04 1.79 1.71 1ocpA12 LYS 32 HG2 0.03 -0.00 -0.04 -0.04 1.46 1.40 1ocpA12 LYS 32 HG3 0.04 0.03 -0.12 -0.04 1.46 1.37 1ocpA12 LYS 32 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 1ocpA12 LYS 32 HD3 0.02 0.00 0.02 -0.04 1.68 1.67 1ocpA12 LYS 32 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1ocpA12 LYS 32 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1ocpA12 PRO 33 HA 0.09 0.03 0.51 -0.51 4.44 4.55 1ocpA12 PRO 33 HB2 0.29 -0.02 -0.11 -0.04 2.28 2.40 1ocpA12 PRO 33 HB3 0.27 0.08 0.05 -0.04 2.02 2.38 1ocpA12 PRO 33 HG2 0.30 -0.01 0.01 -0.04 2.03 2.29 1ocpA12 PRO 33 HG3 0.52 0.13 0.05 -0.04 2.03 2.68 1ocpA12 PRO 33 HD2 0.15 0.21 -0.24 -0.04 3.68 3.76 1ocpA12 PRO 33 HD3 0.19 0.14 -0.22 -0.04 3.65 3.73 1ocpA12 SER 34 H 0.06 0.11 0.21 -0.55 8.46 8.30 1ocpA12 SER 34 HA 0.06 0.22 0.61 -0.75 4.49 4.62 1ocpA12 SER 34 HB2 0.04 0.04 0.21 -0.04 3.95 4.21 1ocpA12 SER 34 HB3 0.05 -0.25 0.10 -0.04 3.93 3.78 1ocpA12 LEU 35 H 0.05 0.25 0.18 -0.55 8.37 8.31 1ocpA12 LEU 35 HA 0.07 0.15 0.39 -0.75 4.35 4.20 1ocpA12 LEU 35 HB2 0.04 0.04 0.11 -0.04 1.64 1.78 1ocpA12 LEU 35 HB3 0.04 0.09 0.15 -0.04 1.64 1.88 1ocpA12 LEU 35 HG 0.04 0.01 -0.28 -0.04 1.64 1.36 1ocpA12 LEU 35 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 1ocpA12 LEU 35 HD23 0.03 -0.05 0.09 -0.04 0.89 0.92 1ocpA12 GLN 36 H 0.06 0.05 -0.39 -0.55 8.47 7.65 1ocpA12 GLN 36 HA 0.06 0.13 0.50 -0.75 4.36 4.29 1ocpA12 GLN 36 HB2 0.05 0.01 0.09 -0.04 2.15 2.27 1ocpA12 GLN 36 HB3 0.08 0.04 0.02 -0.04 2.02 2.12 1ocpA12 GLN 36 HG2 0.13 0.00 -0.00 -0.04 2.40 2.49 1ocpA12 GLN 36 HG3 0.05 0.01 0.05 -0.04 2.39 2.47 1ocpA12 GLN 36 HE21 0.10 -0.00 -0.05 -0.04 6.97 6.98 1ocpA12 GLN 36 HE22 0.05 0.04 -0.01 -0.04 7.69 7.73 1ocpA12 GLN 37 H 0.08 0.06 -0.22 -0.55 8.47 7.84 1ocpA12 GLN 37 HA 0.14 0.06 0.39 -0.75 4.36 4.20 1ocpA12 GLN 37 HB2 0.03 -0.08 0.18 -0.04 2.15 2.24 1ocpA12 GLN 37 HB3 0.08 0.18 0.09 -0.04 2.02 2.32 1ocpA12 GLN 37 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.35 1ocpA12 GLN 37 HG3 -0.04 0.00 0.08 -0.04 2.39 2.39 1ocpA12 GLN 37 HE21 -0.11 0.03 -0.04 -0.04 6.97 6.81 1ocpA12 GLN 37 HE22 -0.06 0.08 -0.00 -0.04 7.69 7.67 1ocpA12 ILE 38 H 0.10 0.23 -0.70 -0.55 8.25 7.32 1ocpA12 ILE 38 HA 0.14 0.09 0.45 -0.75 4.18 4.10 1ocpA12 ILE 38 HB 0.07 0.19 0.17 -0.04 1.89 2.28 1ocpA12 ILE 38 HG12 0.11 0.08 -0.16 -0.04 1.49 1.48 1ocpA12 ILE 38 HG13 0.06 0.01 -0.06 -0.04 1.21 1.17 1ocpA12 ILE 38 HG23 0.06 -0.02 -0.09 -0.04 0.93 0.84 1ocpA12 ILE 38 HD13 0.04 0.00 -0.05 -0.04 0.88 0.83 1ocpA12 THR 39 H 0.06 0.37 -0.24 -0.55 8.28 7.92 1ocpA12 THR 39 HA -0.00 -0.01 0.45 -0.75 4.39 4.08 1ocpA12 THR 39 HB -0.08 0.12 0.14 -0.04 4.32 4.46 1ocpA12 THR 39 HG23 -0.07 -0.02 0.05 -0.04 1.22 1.14 1ocpA12 HIS 40 H 0.12 0.36 -0.32 -0.55 8.41 8.02 1ocpA12 HIS 40 HA -0.00 0.03 0.41 -0.75 4.63 4.31 1ocpA12 HIS 40 HB2 -0.01 0.07 0.14 -0.04 3.26 3.42 1ocpA12 HIS 40 HB3 -0.02 0.02 -0.01 -0.04 3.20 3.15 1ocpA12 HIS 40 HD2 -0.01 0.02 0.00 -0.04 6.97 6.94 1ocpA12 HIS 40 HE1 0.00 -0.03 -0.04 -0.04 7.75 7.63 1ocpA12 ILE 41 H 0.09 0.23 -0.55 -0.55 8.25 7.47 1ocpA12 ILE 41 HA 0.02 0.07 0.45 -0.75 4.18 3.96 1ocpA12 ILE 41 HB 0.13 0.05 0.27 -0.04 1.89 2.29 1ocpA12 ILE 41 HG12 0.19 -0.02 -0.02 -0.04 1.49 1.61 1ocpA12 ILE 41 HG13 -0.07 -0.01 0.02 -0.04 1.21 1.10 1ocpA12 ILE 41 HG23 0.14 -0.03 -0.13 -0.04 0.93 0.87 1ocpA12 ILE 41 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 1ocpA12 ALA 42 H 0.04 0.50 -0.15 -0.55 8.40 8.25 1ocpA12 ALA 42 HA 0.02 -0.03 0.35 -0.75 4.34 3.93 1ocpA12 ALA 42 HB3 0.01 0.04 0.07 -0.04 1.41 1.50 1ocpA12 ASN 43 H -0.02 0.49 -0.07 -0.55 8.53 8.39 1ocpA12 ASN 43 HA -0.01 -0.00 0.41 -0.75 4.76 4.40 1ocpA12 ASN 43 HB2 -0.07 0.05 0.15 -0.04 2.88 2.97 1ocpA12 ASN 43 HB3 -0.02 0.08 -0.02 -0.04 2.79 2.80 1ocpA12 ASN 43 HD21 -0.03 -0.03 0.05 -0.04 7.03 6.98 1ocpA12 ASN 43 HD22 -0.02 -0.01 0.07 -0.04 7.74 7.74 1ocpA12 GLN 44 H 0.01 0.11 -1.06 -0.55 8.47 6.98 1ocpA12 GLN 44 HA 0.01 0.01 0.51 -0.75 4.36 4.13 1ocpA12 GLN 44 HB2 0.01 0.05 0.36 -0.04 2.15 2.53 1ocpA12 GLN 44 HB3 -0.02 -0.08 0.02 -0.04 2.02 1.89 1ocpA12 GLN 44 HG2 0.03 0.03 0.03 -0.04 2.40 2.45 1ocpA12 GLN 44 HG3 -0.02 -0.09 -0.03 -0.04 2.39 2.21 1ocpA12 GLN 44 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1ocpA12 GLN 44 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.63 1ocpA12 LEU 45 H -0.00 0.39 -0.05 -0.55 8.37 8.16 1ocpA12 LEU 45 HA -0.01 0.22 0.89 -0.75 4.35 4.69 1ocpA12 LEU 45 HB2 -0.03 0.01 0.17 -0.04 1.64 1.75 1ocpA12 LEU 45 HB3 -0.03 0.01 -0.07 -0.04 1.64 1.51 1ocpA12 LEU 45 HG -0.01 -0.13 -0.16 -0.04 1.64 1.30 1ocpA12 LEU 45 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1ocpA12 LEU 45 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 1ocpA12 GLY 46 H -0.00 0.29 -0.13 -0.55 8.43 8.04 1ocpA12 GLY 46 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 1ocpA12 GLY 46 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 1ocpA12 LEU 47 H 0.00 0.12 -0.33 -0.55 8.37 7.62 1ocpA12 LEU 47 HA 0.01 0.19 0.82 -0.75 4.35 4.61 1ocpA12 LEU 47 HB2 0.01 -0.06 0.10 -0.04 1.64 1.65 1ocpA12 LEU 47 HB3 0.00 0.12 -0.04 -0.04 1.64 1.68 1ocpA12 LEU 47 HG 0.04 0.11 -0.14 -0.04 1.64 1.60 1ocpA12 LEU 47 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.75 1ocpA12 LEU 47 HD23 0.03 -0.01 -0.24 -0.04 0.89 0.62 1ocpA12 GLU 48 H 0.02 0.11 0.17 -0.55 8.60 8.35 1ocpA12 GLU 48 HA 0.02 0.24 0.70 -0.75 4.29 4.49 1ocpA12 GLU 48 HB2 0.02 0.14 0.12 -0.04 2.09 2.33 1ocpA12 GLU 48 HB3 0.03 -0.20 0.09 -0.04 1.99 1.87 1ocpA12 GLU 48 HG2 0.02 -0.14 0.10 -0.04 2.34 2.28 1ocpA12 GLU 48 HG3 0.01 0.12 0.09 -0.04 2.34 2.52 1ocpA12 LYS 49 H 0.02 0.26 0.17 -0.55 8.42 8.32 1ocpA12 LYS 49 HA 0.05 0.10 0.35 -0.75 4.32 4.07 1ocpA12 LYS 49 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 1ocpA12 LYS 49 HB3 0.04 0.04 0.04 -0.04 1.79 1.87 1ocpA12 LYS 49 HG2 0.03 0.04 0.01 -0.04 1.46 1.50 1ocpA12 LYS 49 HG3 0.03 0.01 0.04 -0.04 1.46 1.49 1ocpA12 LYS 49 HD2 0.01 -0.01 0.08 -0.04 1.69 1.73 1ocpA12 LYS 49 HD3 0.01 0.01 0.03 -0.04 1.68 1.70 1ocpA12 LYS 49 HE2 0.00 0.01 0.05 -0.04 2.99 3.02 1ocpA12 LYS 49 HE3 -0.01 0.04 0.04 -0.04 2.99 3.02 1ocpA12 ASP 50 H 0.04 0.04 -0.53 -0.55 8.40 7.39 1ocpA12 ASP 50 HA 0.05 0.14 0.50 -0.75 4.63 4.57 1ocpA12 ASP 50 HB2 0.04 -0.03 0.06 -0.04 2.71 2.73 1ocpA12 ASP 50 HB3 0.04 0.07 -0.00 -0.04 2.70 2.76 1ocpA12 VAL 51 H 0.06 0.28 -0.10 -0.55 8.24 7.93 1ocpA12 VAL 51 HA 0.11 0.15 0.68 -0.75 4.13 4.31 1ocpA12 VAL 51 HB 0.06 0.01 0.07 -0.04 2.12 2.22 1ocpA12 VAL 51 HG13 0.05 -0.00 0.08 -0.04 0.97 1.05 1ocpA12 VAL 51 HG23 0.09 0.02 -0.00 -0.04 0.95 1.01 1ocpA12 VAL 52 H 0.09 0.28 -0.18 -0.55 8.24 7.88 1ocpA12 VAL 52 HA 0.23 0.12 0.46 -0.75 4.13 4.18 1ocpA12 VAL 52 HB 0.08 0.05 -0.04 -0.04 2.12 2.18 1ocpA12 VAL 52 HG13 0.09 0.04 -0.14 -0.04 0.97 0.91 1ocpA12 VAL 52 HG23 0.11 0.02 -0.08 -0.04 0.95 0.96 1ocpA12 ARG 53 H 0.11 0.22 -0.43 -0.55 8.46 7.81 1ocpA12 ARG 53 HA 0.11 0.12 0.52 -0.75 4.34 4.34 1ocpA12 ARG 53 HB2 0.06 0.23 0.15 -0.04 1.90 2.30 1ocpA12 ARG 53 HB3 0.06 0.00 0.04 -0.04 1.80 1.86 1ocpA12 ARG 53 HG2 0.04 -0.01 -0.02 -0.04 1.67 1.64 1ocpA12 ARG 53 HG3 0.05 -0.01 -0.01 -0.04 1.67 1.65 1ocpA12 ARG 53 HD2 0.03 0.00 -0.09 -0.04 3.22 3.12 1ocpA12 ARG 53 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 1ocpA12 VAL 54 H 0.11 0.33 -0.15 -0.55 8.24 7.98 1ocpA12 VAL 54 HA 0.05 0.06 0.41 -0.75 4.13 3.90 1ocpA12 VAL 54 HB 0.14 0.01 0.15 -0.04 2.12 2.38 1ocpA12 VAL 54 HG13 0.08 -0.00 -0.04 -0.04 0.97 0.97 1ocpA12 VAL 54 HG23 0.06 -0.02 0.12 -0.04 0.95 1.08 1ocpA12 TRP 55 H 0.32 0.37 -0.28 -0.55 7.97 7.83 1ocpA12 TRP 55 HA 0.10 0.06 0.44 -0.75 4.62 4.47 1ocpA12 TRP 55 HB2 0.17 -0.01 0.09 -0.04 3.23 3.43 1ocpA12 TRP 55 HB3 0.10 0.09 0.10 -0.04 3.23 3.47 1ocpA12 TRP 55 HD1 0.44 -0.02 -0.01 -0.04 7.22 7.59 1ocpA12 TRP 55 HE1 -1.84 -0.01 -0.09 -0.04 10.20 8.22 1ocpA12 TRP 55 HE3 0.04 0.06 -0.08 -0.04 7.59 7.57 1ocpA12 TRP 55 HZ2 -0.46 -0.04 -0.04 -0.04 7.44 6.86 1ocpA12 TRP 55 HZ3 -0.40 0.03 -0.13 -0.04 7.13 6.59 1ocpA12 TRP 55 HH2 0.29 0.14 -0.60 -0.04 7.19 6.98 1ocpA12 PHE 56 H 0.28 0.33 -0.40 -0.55 8.34 8.00 1ocpA12 PHE 56 HA -1.02 0.04 0.52 -0.75 4.62 3.41 1ocpA12 PHE 56 HB2 -0.12 0.18 0.14 -0.04 3.15 3.30 1ocpA12 PHE 56 HB3 -0.26 0.00 0.05 -0.04 3.06 2.81 1ocpA12 PHE 56 HD2 -1.17 -0.03 -0.07 -0.04 7.28 5.97 1ocpA12 PHE 56 HE2 -0.42 0.03 -0.06 -0.04 7.38 6.89 1ocpA12 PHE 56 HZ -0.20 0.12 -0.02 -0.04 7.32 7.17 1ocpA12 CYS 57 H -0.11 0.25 -0.84 -0.55 8.50 7.25 1ocpA12 CYS 57 HA -0.18 0.07 0.58 -0.75 4.58 4.30 1ocpA12 CYS 57 HB2 -0.04 0.15 0.23 -0.04 2.97 3.27 1ocpA12 CYS 57 HB3 -0.07 -0.05 -0.01 -0.04 2.97 2.80 1ocpA12 ASN 58 H -0.25 0.33 -0.12 -0.55 8.53 7.95 1ocpA12 ASN 58 HA -0.18 0.14 0.59 -0.75 4.76 4.55 1ocpA12 ASN 58 HB2 -0.10 -0.01 0.03 -0.04 2.88 2.76 1ocpA12 ASN 58 HB3 -0.08 -0.02 0.07 -0.04 2.79 2.72 1ocpA12 ASN 58 HD21 0.04 -0.04 0.06 -0.04 7.03 7.04 1ocpA12 ASN 58 HD22 0.11 -0.10 0.12 -0.04 7.74 7.82 1ocpA12 ARG 59 H -0.71 0.25 -0.19 -0.55 8.46 7.26 1ocpA12 ARG 59 HA -0.56 0.09 0.45 -0.75 4.34 3.57 1ocpA12 ARG 59 HB2 -1.64 0.11 0.07 -0.04 1.90 0.41 1ocpA12 ARG 59 HB3 -1.58 0.03 -0.10 -0.04 1.80 0.11 1ocpA12 ARG 59 HG2 -0.84 -0.02 -0.04 -0.04 1.67 0.73 1ocpA12 ARG 59 HG3 -1.02 -0.04 -0.06 -0.04 1.67 0.51 1ocpA12 ARG 59 HD2 -0.15 0.00 -0.03 -0.04 3.22 3.00 1ocpA12 ARG 59 HD3 -0.43 0.03 0.07 -0.04 3.22 2.85 1ocpA12 ARG 60 H -0.75 0.21 -0.56 -0.55 8.46 6.80 1ocpA12 ARG 60 HA -0.66 0.12 0.59 -0.75 4.34 3.64 1ocpA12 ARG 60 HB2 -0.32 -0.08 0.07 -0.04 1.90 1.53 1ocpA12 ARG 60 HB3 -0.76 0.07 0.12 -0.04 1.80 1.19 1ocpA12 ARG 60 HG2 -0.39 0.06 0.14 -0.04 1.67 1.44 1ocpA12 ARG 60 HG3 -0.25 -0.05 -0.13 -0.04 1.67 1.20 1ocpA12 ARG 60 HD2 -0.18 0.03 0.01 -0.04 3.22 3.03 1ocpA12 ARG 60 HD3 -0.14 -0.08 0.08 -0.04 3.22 3.04 1ocpA12 GLN 61 H -0.32 0.23 -0.42 -0.55 8.47 7.41 1ocpA12 GLN 61 HA -0.15 0.10 0.85 -0.75 4.36 4.41 1ocpA12 GLN 61 HB2 -0.14 0.12 0.20 -0.04 2.15 2.29 1ocpA12 GLN 61 HB3 -0.10 -0.08 0.19 -0.04 2.02 1.99 1ocpA12 GLN 61 HG2 -0.15 0.03 -0.31 -0.04 2.40 1.93 1ocpA12 GLN 61 HG3 -0.14 0.11 0.02 -0.04 2.39 2.34 1ocpA12 GLN 61 HE21 -0.07 0.03 0.02 -0.04 6.97 6.91 1ocpA12 GLN 61 HE22 -0.05 -0.03 0.01 -0.04 7.69 7.57 1ocpA12 LYS 62 H -0.19 0.28 -0.53 -0.55 8.42 7.43 1ocpA12 LYS 62 HA -0.10 0.18 0.68 -0.75 4.32 4.31 1ocpA12 LYS 62 HB2 -0.17 0.07 -0.01 -0.04 1.87 1.72 1ocpA12 LYS 62 HB3 -0.09 -0.03 0.15 -0.04 1.79 1.78 1ocpA12 LYS 62 HG2 -0.14 0.06 -0.02 -0.04 1.46 1.32 1ocpA12 LYS 62 HG3 -0.26 0.02 0.09 -0.04 1.46 1.27 1ocpA12 LYS 62 HD2 -0.09 -0.06 -0.06 -0.04 1.69 1.44 1ocpA12 LYS 62 HD3 -0.09 -0.01 0.00 -0.04 1.68 1.53 1ocpA12 LYS 62 HE2 -0.05 0.03 0.04 -0.04 2.99 2.97 1ocpA12 LYS 62 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1ocpA12 GLY 63 H -0.09 0.11 -0.65 -0.55 8.43 7.26 1ocpA12 GLY 63 HA2 -0.05 -0.05 0.23 -0.51 4.01 3.63 1ocpA12 GLY 63 HA3 -0.04 0.11 0.39 -0.51 4.01 3.96 1ocpA12 LYS 64 H -0.07 0.02 -0.08 -0.55 8.42 7.73 1ocpA12 LYS 64 HA -0.04 0.24 0.71 -0.75 4.32 4.48 1ocpA12 LYS 64 HB2 -0.08 0.00 -0.04 -0.04 1.87 1.71 1ocpA12 LYS 64 HB3 -0.06 0.01 0.01 -0.04 1.79 1.70 1ocpA12 LYS 64 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.34 1ocpA12 LYS 64 HG3 -0.03 0.03 0.06 -0.04 1.46 1.48 1ocpA12 LYS 64 HD2 -0.06 0.02 -0.04 -0.04 1.69 1.57 1ocpA12 LYS 64 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 1ocpA12 LYS 64 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1ocpA12 LYS 64 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1ocpA12 ARG 65 H -0.05 -0.01 -0.02 -0.55 8.46 7.83 1ocpA12 ARG 65 HA -0.02 0.28 0.82 -0.75 4.34 4.66 1ocpA12 ARG 65 HB2 -0.02 0.00 0.17 -0.04 1.90 2.01 1ocpA12 ARG 65 HB3 -0.03 0.05 -0.02 -0.04 1.80 1.76 1ocpA12 ARG 65 HG2 -0.05 0.03 0.05 -0.04 1.67 1.66 1ocpA12 ARG 65 HG3 -0.04 -0.03 -0.04 -0.04 1.67 1.51 1ocpA12 ARG 65 HD2 -0.03 -0.03 0.06 -0.04 3.22 3.18 1ocpA12 ARG 65 HD3 -0.02 0.02 0.05 -0.04 3.22 3.22 1ocpA12 SER 66 H -0.03 0.24 -0.46 -0.55 8.46 7.67 1ocpA12 SER 66 HA -0.02 0.15 0.80 -0.75 4.49 4.66 1ocpA12 SER 66 HB2 -0.03 0.00 -0.02 -0.04 3.95 3.87 1ocpA12 SER 66 HB3 -0.02 0.02 -0.09 -0.04 3.93 3.79 1ocpA12 SER 67 H -0.02 0.20 0.04 -0.55 8.46 8.13 1ocpA12 SER 67 HA -0.01 0.24 0.58 -0.75 4.49 4.55 1ocpA12 SER 67 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.92 1ocpA12 SER 67 HB3 -0.01 0.09 -0.18 -0.04 3.93 3.79