============================================================================= 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 50.484 1.382 0.264 -99.200 -91.000 TRP6 21 1.020 51.872 -0.183 1.456 -99.200 -91.000 PHE 27 1.000 58.587 -6.329 -3.755 -99.200 -91.000 HIS 40 0.900 66.690 -2.915 -12.381 -99.200 -91.000 TRP 55 1.040 56.468 -0.867 1.754 -99.200 -91.000 TRP6 55 1.020 56.351 -2.463 -0.033 -99.200 -91.000 PHE 56 1.000 58.049 -7.884 -0.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ocpA8 MET 1 HA 0.00 -0.05 0.10 -0.75 4.52 3.82 1ocpA8 MET 1 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 1ocpA8 MET 1 HB3 0.00 -0.02 0.05 -0.04 2.03 2.02 1ocpA8 MET 1 HG2 0.00 -0.01 0.02 -0.04 2.63 2.61 1ocpA8 MET 1 HG3 0.00 0.01 0.01 -0.04 2.56 2.55 1ocpA8 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1ocpA8 GLU 2 H 0.00 0.05 0.06 -0.55 8.60 8.17 1ocpA8 GLU 2 HA 0.00 0.22 0.91 -0.75 4.29 4.66 1ocpA8 GLU 2 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1ocpA8 GLU 2 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.92 1ocpA8 GLU 2 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1ocpA8 GLU 2 HG3 0.00 0.06 -0.17 -0.04 2.34 2.19 1ocpA8 THR 3 H 0.00 0.07 0.09 -0.55 8.28 7.89 1ocpA8 THR 3 HA 0.00 0.12 0.62 -0.75 4.39 4.37 1ocpA8 THR 3 HB 0.00 0.06 0.19 -0.04 4.32 4.53 1ocpA8 THR 3 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 1ocpA8 LEU 4 H 0.00 0.34 -0.06 -0.55 8.37 8.10 1ocpA8 LEU 4 HA 0.00 0.22 0.81 -0.75 4.35 4.63 1ocpA8 LEU 4 HB2 0.00 -0.00 -0.33 -0.04 1.64 1.27 1ocpA8 LEU 4 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.52 1ocpA8 LEU 4 HG 0.01 0.00 -0.14 -0.04 1.64 1.46 1ocpA8 LEU 4 HD13 0.00 0.01 -0.03 -0.04 0.93 0.88 1ocpA8 LEU 4 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 1ocpA8 VAL 5 H 0.01 0.18 0.06 -0.55 8.24 7.94 1ocpA8 VAL 5 HA 0.01 0.20 0.66 -0.75 4.13 4.25 1ocpA8 VAL 5 HB 0.01 -0.01 0.20 -0.04 2.12 2.28 1ocpA8 VAL 5 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.87 1ocpA8 VAL 5 HG23 0.01 0.02 0.01 -0.04 0.95 0.94 1ocpA8 GLN 6 H 0.00 0.12 -0.64 -0.55 8.47 7.41 1ocpA8 GLN 6 HA 0.00 0.06 0.73 -0.75 4.36 4.41 1ocpA8 GLN 6 HB2 0.00 -0.09 0.10 -0.04 2.15 2.12 1ocpA8 GLN 6 HB3 0.00 0.13 0.05 -0.04 2.02 2.16 1ocpA8 GLN 6 HG2 0.00 0.00 0.02 -0.04 2.40 2.39 1ocpA8 GLN 6 HG3 0.00 -0.01 -0.03 -0.04 2.39 2.32 1ocpA8 GLN 6 HE21 0.00 0.14 -0.05 -0.04 6.97 7.02 1ocpA8 GLN 6 HE22 0.00 -0.06 -0.13 -0.04 7.69 7.47 1ocpA8 ALA 7 H 0.00 0.13 0.08 -0.55 8.40 8.07 1ocpA8 ALA 7 HA 0.00 0.12 0.29 -0.75 4.34 4.00 1ocpA8 ALA 7 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 1ocpA8 ARG 8 H 0.00 -0.07 0.10 -0.55 8.46 7.94 1ocpA8 ARG 8 HA 0.00 0.26 0.84 -0.75 4.34 4.68 1ocpA8 ARG 8 HB2 0.00 -0.06 0.03 -0.04 1.90 1.83 1ocpA8 ARG 8 HB3 -0.00 0.02 -0.05 -0.04 1.80 1.73 1ocpA8 ARG 8 HG2 0.00 -0.01 0.03 -0.04 1.67 1.64 1ocpA8 ARG 8 HG3 0.00 0.23 -0.18 -0.04 1.67 1.68 1ocpA8 ARG 8 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1ocpA8 ARG 8 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1ocpA8 LYS 9 H -0.00 0.02 0.05 -0.55 8.42 7.94 1ocpA8 LYS 9 HA -0.00 0.13 0.64 -0.75 4.32 4.34 1ocpA8 LYS 9 HB2 -0.00 -0.03 0.01 -0.04 1.87 1.81 1ocpA8 LYS 9 HB3 -0.00 0.02 0.20 -0.04 1.79 1.97 1ocpA8 LYS 9 HG2 -0.00 0.04 0.18 -0.04 1.46 1.63 1ocpA8 LYS 9 HG3 -0.00 0.04 -0.22 -0.04 1.46 1.23 1ocpA8 LYS 9 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1ocpA8 LYS 9 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1ocpA8 LYS 9 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 1ocpA8 LYS 9 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1ocpA8 ARG 10 H -0.00 0.08 0.02 -0.55 8.46 8.00 1ocpA8 ARG 10 HA -0.01 0.19 0.61 -0.75 4.34 4.39 1ocpA8 ARG 10 HB2 0.00 -0.15 -0.22 -0.04 1.90 1.49 1ocpA8 ARG 10 HB3 0.00 0.02 0.13 -0.04 1.80 1.90 1ocpA8 ARG 10 HG2 0.00 -0.01 0.09 -0.04 1.67 1.71 1ocpA8 ARG 10 HG3 -0.01 0.04 0.19 -0.04 1.67 1.85 1ocpA8 ARG 10 HD2 -0.00 0.30 0.14 -0.04 3.22 3.62 1ocpA8 ARG 10 HD3 0.00 -0.07 -0.00 -0.04 3.22 3.11 1ocpA8 LYS 11 H -0.01 0.00 0.05 -0.55 8.42 7.91 1ocpA8 LYS 11 HA -0.01 0.19 0.54 -0.75 4.32 4.28 1ocpA8 LYS 11 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.87 1ocpA8 LYS 11 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 1ocpA8 LYS 11 HG2 -0.00 0.06 0.02 -0.04 1.46 1.50 1ocpA8 LYS 11 HG3 -0.00 0.06 0.04 -0.04 1.46 1.51 1ocpA8 LYS 11 HD2 0.00 0.02 -0.09 -0.04 1.69 1.59 1ocpA8 LYS 11 HD3 -0.00 -0.20 -0.11 -0.04 1.68 1.32 1ocpA8 LYS 11 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 1ocpA8 LYS 11 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 1ocpA8 ARG 12 H -0.01 0.17 0.05 -0.55 8.46 8.11 1ocpA8 ARG 12 HA -0.03 0.17 0.47 -0.75 4.34 4.19 1ocpA8 ARG 12 HB2 -0.02 0.06 0.19 -0.04 1.90 2.09 1ocpA8 ARG 12 HB3 -0.03 -0.07 0.05 -0.04 1.80 1.71 1ocpA8 ARG 12 HG2 -0.02 -0.06 0.07 -0.04 1.67 1.61 1ocpA8 ARG 12 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.59 1ocpA8 ARG 12 HD2 -0.01 -0.01 0.08 -0.04 3.22 3.25 1ocpA8 ARG 12 HD3 0.00 0.02 0.07 -0.04 3.22 3.27 1ocpA8 THR 13 H -0.03 0.45 -0.27 -0.55 8.28 7.89 1ocpA8 THR 13 HA -0.02 0.13 0.50 -0.75 4.39 4.25 1ocpA8 THR 13 HB -0.02 0.03 -0.02 -0.04 4.32 4.27 1ocpA8 THR 13 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1ocpA8 SER 14 H -0.04 0.01 -0.04 -0.55 8.46 7.84 1ocpA8 SER 14 HA -0.05 0.15 0.46 -0.75 4.49 4.30 1ocpA8 SER 14 HB2 -0.04 -0.08 -0.31 -0.04 3.95 3.49 1ocpA8 SER 14 HB3 -0.05 0.12 0.03 -0.04 3.93 4.00 1ocpA8 ILE 15 H -0.06 -0.04 -0.17 -0.55 8.25 7.43 1ocpA8 ILE 15 HA -0.13 0.17 0.62 -0.75 4.18 4.09 1ocpA8 ILE 15 HB -0.08 -0.06 0.06 -0.04 1.89 1.77 1ocpA8 ILE 15 HG12 -0.09 0.08 -0.58 -0.04 1.49 0.87 1ocpA8 ILE 15 HG13 -0.10 -0.11 -0.06 -0.04 1.21 0.90 1ocpA8 ILE 15 HG23 -0.15 -0.01 0.01 -0.04 0.93 0.73 1ocpA8 ILE 15 HD13 -0.17 0.00 0.16 -0.04 0.88 0.83 1ocpA8 GLU 16 H -0.08 0.20 0.01 -0.55 8.60 8.17 1ocpA8 GLU 16 HA -0.05 0.13 0.51 -0.75 4.29 4.13 1ocpA8 GLU 16 HB2 -0.05 0.14 0.12 -0.04 2.09 2.26 1ocpA8 GLU 16 HB3 -0.04 -0.21 0.05 -0.04 1.99 1.74 1ocpA8 GLU 16 HG2 -0.01 -0.11 0.17 -0.04 2.34 2.34 1ocpA8 GLU 16 HG3 -0.02 0.08 0.11 -0.04 2.34 2.46 1ocpA8 ASN 17 H -0.02 0.20 0.20 -0.55 8.53 8.36 1ocpA8 ASN 17 HA -0.13 0.14 0.43 -0.75 4.76 4.44 1ocpA8 ASN 17 HB2 0.04 -0.02 0.17 -0.04 2.88 3.03 1ocpA8 ASN 17 HB3 0.11 0.06 0.02 -0.04 2.79 2.94 1ocpA8 ASN 17 HD21 0.06 -0.00 0.06 -0.04 7.03 7.10 1ocpA8 ASN 17 HD22 0.06 0.04 0.04 -0.04 7.74 7.85 1ocpA8 ARG 18 H -0.02 0.01 -0.35 -0.55 8.46 7.55 1ocpA8 ARG 18 HA 0.10 0.16 0.50 -0.75 4.34 4.35 1ocpA8 ARG 18 HB2 0.02 -0.06 0.06 -0.04 1.90 1.88 1ocpA8 ARG 18 HB3 0.01 0.07 -0.11 -0.04 1.80 1.73 1ocpA8 ARG 18 HG2 0.07 0.04 0.00 -0.04 1.67 1.75 1ocpA8 ARG 18 HG3 0.09 0.01 -0.02 -0.04 1.67 1.72 1ocpA8 ARG 18 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 1ocpA8 ARG 18 HD3 0.03 0.04 -0.03 -0.04 3.22 3.23 1ocpA8 VAL 19 H -0.10 0.06 -0.34 -0.55 8.24 7.32 1ocpA8 VAL 19 HA -0.10 0.12 0.42 -0.75 4.13 3.81 1ocpA8 VAL 19 HB -0.11 -0.20 0.11 -0.04 2.12 1.88 1ocpA8 VAL 19 HG13 -0.23 0.11 -0.13 -0.04 0.97 0.68 1ocpA8 VAL 19 HG23 -0.12 0.04 0.04 -0.04 0.95 0.86 1ocpA8 ARG 20 H -0.34 0.36 -0.22 -0.55 8.46 7.71 1ocpA8 ARG 20 HA -0.83 0.08 0.42 -0.75 4.34 3.25 1ocpA8 ARG 20 HB2 -0.92 0.07 0.10 -0.04 1.90 1.12 1ocpA8 ARG 20 HB3 -1.14 0.02 -0.02 -0.04 1.80 0.62 1ocpA8 ARG 20 HG2 -0.68 -0.01 0.01 -0.04 1.67 0.95 1ocpA8 ARG 20 HG3 -0.40 0.07 -0.02 -0.04 1.67 1.28 1ocpA8 ARG 20 HD2 -0.30 0.00 -0.00 -0.04 3.22 2.88 1ocpA8 ARG 20 HD3 -0.21 -0.01 -0.01 -0.04 3.22 2.95 1ocpA8 TRP 21 H -0.38 0.34 -0.22 -0.55 7.97 7.16 1ocpA8 TRP 21 HA 0.38 0.07 0.53 -0.75 4.62 4.85 1ocpA8 TRP 21 HB2 0.11 0.06 0.10 -0.04 3.23 3.46 1ocpA8 TRP 21 HB3 0.15 0.01 0.12 -0.04 3.23 3.46 1ocpA8 TRP 21 HD1 0.10 0.00 0.03 -0.04 7.22 7.31 1ocpA8 TRP 21 HE1 0.12 -0.02 0.01 -0.04 10.20 10.27 1ocpA8 TRP 21 HE3 0.62 -0.01 -0.09 -0.04 7.59 8.07 1ocpA8 TRP 21 HZ2 0.15 -0.00 -0.02 -0.04 7.44 7.53 1ocpA8 TRP 21 HZ3 -0.30 0.04 -0.08 -0.04 7.13 6.75 1ocpA8 TRP 21 HH2 -0.14 0.02 -0.03 -0.04 7.19 7.00 1ocpA8 SER 22 H 0.02 0.16 -0.91 -0.55 8.46 7.19 1ocpA8 SER 22 HA 0.10 0.04 0.54 -0.75 4.49 4.42 1ocpA8 SER 22 HB2 -0.05 0.07 0.31 -0.04 3.95 4.23 1ocpA8 SER 22 HB3 -0.04 -0.03 0.01 -0.04 3.93 3.83 1ocpA8 LEU 23 H -0.12 0.43 -0.16 -0.55 8.37 7.98 1ocpA8 LEU 23 HA -0.16 0.01 0.36 -0.75 4.35 3.80 1ocpA8 LEU 23 HB2 -0.89 0.22 0.17 -0.04 1.64 1.10 1ocpA8 LEU 23 HB3 -0.29 -0.06 -0.02 -0.04 1.64 1.23 1ocpA8 LEU 23 HG -0.45 0.17 0.12 -0.04 1.64 1.44 1ocpA8 LEU 23 HD13 -1.54 -0.00 0.05 -0.04 0.93 -0.61 1ocpA8 LEU 23 HD23 -0.28 -0.02 -0.02 -0.04 0.89 0.53 1ocpA8 GLU 24 H 0.63 0.30 -0.32 -0.55 8.60 8.68 1ocpA8 GLU 24 HA 0.85 0.02 0.30 -0.75 4.29 4.71 1ocpA8 GLU 24 HB2 0.89 -0.02 0.13 -0.04 2.09 3.05 1ocpA8 GLU 24 HB3 0.40 0.04 -0.07 -0.04 1.99 2.33 1ocpA8 GLU 24 HG2 0.70 -0.02 -0.00 -0.04 2.34 2.97 1ocpA8 GLU 24 HG3 0.53 -0.03 -0.00 -0.04 2.34 2.79 1ocpA8 THR 25 H 0.25 0.33 -0.44 -0.55 8.28 7.87 1ocpA8 THR 25 HA 0.13 0.02 0.40 -0.75 4.39 4.19 1ocpA8 THR 25 HB 0.05 0.07 0.06 -0.04 4.32 4.46 1ocpA8 THR 25 HG23 0.05 -0.02 0.04 -0.04 1.22 1.25 1ocpA8 MET 26 H 0.01 0.42 -0.27 -0.55 8.47 8.08 1ocpA8 MET 26 HA -0.09 0.04 0.47 -0.75 4.52 4.19 1ocpA8 MET 26 HB2 -0.18 -0.01 0.08 -0.04 2.15 1.99 1ocpA8 MET 26 HB3 -0.50 0.10 0.08 -0.04 2.03 1.66 1ocpA8 MET 26 HG2 -0.37 -0.03 -0.02 -0.04 2.63 2.18 1ocpA8 MET 26 HG3 -0.17 -0.03 0.06 -0.04 2.56 2.38 1ocpA8 MET 26 HE3 -0.14 0.00 -0.03 -0.04 2.10 1.89 1ocpA8 PHE 27 H 0.11 0.38 -0.27 -0.55 8.34 8.01 1ocpA8 PHE 27 HA 0.02 0.05 0.66 -0.75 4.62 4.59 1ocpA8 PHE 27 HB2 0.29 0.04 0.04 -0.04 3.15 3.47 1ocpA8 PHE 27 HB3 0.38 -0.01 0.04 -0.04 3.06 3.42 1ocpA8 PHE 27 HD2 0.02 0.01 -0.17 -0.04 7.28 7.10 1ocpA8 PHE 27 HE2 -0.22 -0.07 -0.09 -0.04 7.38 6.96 1ocpA8 PHE 27 HZ -0.24 -0.07 -0.07 -0.04 7.32 6.89 1ocpA8 LEU 28 H 0.19 0.35 -0.34 -0.55 8.37 8.03 1ocpA8 LEU 28 HA 0.18 0.11 0.59 -0.75 4.35 4.48 1ocpA8 LEU 28 HB2 0.12 0.06 0.18 -0.04 1.64 1.96 1ocpA8 LEU 28 HB3 0.10 -0.07 0.16 -0.04 1.64 1.78 1ocpA8 LEU 28 HG 0.26 0.11 -0.03 -0.04 1.64 1.94 1ocpA8 LEU 28 HD13 0.12 -0.06 -0.07 -0.04 0.93 0.88 1ocpA8 LEU 28 HD23 0.12 -0.00 -0.06 -0.04 0.89 0.90 1ocpA8 LYS 29 H 0.14 0.36 -0.58 -0.55 8.42 7.78 1ocpA8 LYS 29 HA 0.05 0.16 0.85 -0.75 4.32 4.63 1ocpA8 LYS 29 HB2 0.03 0.06 -0.10 -0.04 1.87 1.82 1ocpA8 LYS 29 HB3 0.06 -0.02 0.06 -0.04 1.79 1.84 1ocpA8 LYS 29 HG2 0.03 -0.06 -0.08 -0.04 1.46 1.32 1ocpA8 LYS 29 HG3 0.04 -0.01 -0.17 -0.04 1.46 1.28 1ocpA8 LYS 29 HD2 0.02 0.06 0.00 -0.04 1.69 1.73 1ocpA8 LYS 29 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 1ocpA8 LYS 29 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.92 1ocpA8 LYS 29 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1ocpA8 CYS 30 H 0.11 0.23 0.15 -0.55 8.50 8.44 1ocpA8 CYS 30 HA 0.07 0.22 0.75 -0.75 4.58 4.86 1ocpA8 CYS 30 HB2 0.07 -0.01 -0.04 -0.04 2.97 2.95 1ocpA8 CYS 30 HB3 0.06 -0.03 0.10 -0.04 2.97 3.06 1ocpA8 PRO 31 HA 0.13 0.19 0.54 -0.51 4.44 4.80 1ocpA8 PRO 31 HB2 0.05 0.01 0.11 -0.04 2.28 2.41 1ocpA8 PRO 31 HB3 0.05 0.07 0.12 -0.04 2.02 2.21 1ocpA8 PRO 31 HG2 0.04 0.01 0.01 -0.04 2.03 2.06 1ocpA8 PRO 31 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1ocpA8 PRO 31 HD2 0.06 0.06 0.19 -0.04 3.68 3.95 1ocpA8 PRO 31 HD3 0.06 0.19 0.21 -0.04 3.65 4.06 1ocpA8 LYS 32 H 0.10 0.00 -0.53 -0.55 8.42 7.43 1ocpA8 LYS 32 HA 0.09 0.24 0.92 -0.75 4.32 4.82 1ocpA8 LYS 32 HB2 0.06 -0.02 0.09 -0.04 1.87 1.96 1ocpA8 LYS 32 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 1ocpA8 LYS 32 HG2 0.06 -0.04 0.03 -0.04 1.46 1.47 1ocpA8 LYS 32 HG3 0.06 -0.00 0.09 -0.04 1.46 1.57 1ocpA8 LYS 32 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 1ocpA8 LYS 32 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 1ocpA8 LYS 32 HE2 0.04 0.01 0.01 -0.04 2.99 3.00 1ocpA8 LYS 32 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 1ocpA8 PRO 33 HA 0.11 0.08 0.46 -0.51 4.44 4.58 1ocpA8 PRO 33 HB2 0.25 -0.02 -0.09 -0.04 2.28 2.38 1ocpA8 PRO 33 HB3 0.30 0.11 0.05 -0.04 2.02 2.44 1ocpA8 PRO 33 HG2 0.26 -0.04 -0.05 -0.04 2.03 2.16 1ocpA8 PRO 33 HG3 0.43 0.11 -0.01 -0.04 2.03 2.51 1ocpA8 PRO 33 HD2 0.17 0.10 0.10 -0.04 3.68 4.01 1ocpA8 PRO 33 HD3 0.23 0.19 -0.53 -0.04 3.65 3.50 1ocpA8 SER 34 H 0.06 0.14 0.16 -0.55 8.46 8.27 1ocpA8 SER 34 HA 0.06 0.22 0.71 -0.75 4.49 4.72 1ocpA8 SER 34 HB2 0.04 -0.02 0.19 -0.04 3.95 4.12 1ocpA8 SER 34 HB3 0.04 -0.14 0.10 -0.04 3.93 3.89 1ocpA8 LEU 35 H 0.05 0.27 0.19 -0.55 8.37 8.33 1ocpA8 LEU 35 HA 0.06 0.14 0.39 -0.75 4.35 4.18 1ocpA8 LEU 35 HB2 0.03 -0.01 0.13 -0.04 1.64 1.75 1ocpA8 LEU 35 HB3 0.03 0.02 0.06 -0.04 1.64 1.71 1ocpA8 LEU 35 HG 0.06 0.05 0.03 -0.04 1.64 1.73 1ocpA8 LEU 35 HD13 0.04 0.02 0.06 -0.04 0.93 1.00 1ocpA8 LEU 35 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 1ocpA8 GLN 36 H 0.03 0.08 -0.27 -0.55 8.47 7.76 1ocpA8 GLN 36 HA -0.04 0.12 0.46 -0.75 4.36 4.14 1ocpA8 GLN 36 HB2 0.04 -0.03 0.07 -0.04 2.15 2.20 1ocpA8 GLN 36 HB3 0.05 0.07 0.01 -0.04 2.02 2.11 1ocpA8 GLN 36 HG2 0.01 0.06 0.03 -0.04 2.40 2.45 1ocpA8 GLN 36 HG3 0.01 -0.06 0.01 -0.04 2.39 2.31 1ocpA8 GLN 36 HE21 0.05 0.01 0.00 -0.04 6.97 6.98 1ocpA8 GLN 36 HE22 0.03 0.05 0.01 -0.04 7.69 7.74 1ocpA8 GLN 37 H 0.05 0.03 -0.33 -0.55 8.47 7.68 1ocpA8 GLN 37 HA 0.13 0.07 0.41 -0.75 4.36 4.21 1ocpA8 GLN 37 HB2 0.03 -0.07 0.15 -0.04 2.15 2.22 1ocpA8 GLN 37 HB3 0.03 0.15 0.11 -0.04 2.02 2.26 1ocpA8 GLN 37 HG2 -0.14 0.06 -0.04 -0.04 2.40 2.24 1ocpA8 GLN 37 HG3 -0.03 -0.03 0.09 -0.04 2.39 2.38 1ocpA8 GLN 37 HE21 -0.00 -0.23 0.11 -0.04 6.97 6.81 1ocpA8 GLN 37 HE22 -0.02 0.07 0.05 -0.04 7.69 7.75 1ocpA8 ILE 38 H 0.04 0.24 -0.60 -0.55 8.25 7.38 1ocpA8 ILE 38 HA 0.08 0.10 0.50 -0.75 4.18 4.11 1ocpA8 ILE 38 HB 0.05 0.13 0.16 -0.04 1.89 2.19 1ocpA8 ILE 38 HG12 0.14 0.11 -0.15 -0.04 1.49 1.55 1ocpA8 ILE 38 HG13 0.13 -0.00 -0.08 -0.04 1.21 1.22 1ocpA8 ILE 38 HG23 0.07 -0.02 -0.07 -0.04 0.93 0.87 1ocpA8 ILE 38 HD13 0.28 0.01 -0.09 -0.04 0.88 1.03 1ocpA8 THR 39 H -0.05 0.36 -0.23 -0.55 8.28 7.82 1ocpA8 THR 39 HA -0.07 0.03 0.47 -0.75 4.39 4.06 1ocpA8 THR 39 HB -0.35 0.10 0.13 -0.04 4.32 4.16 1ocpA8 THR 39 HG23 -0.13 -0.01 0.03 -0.04 1.22 1.07 1ocpA8 HIS 40 H -0.12 0.39 -0.22 -0.55 8.41 7.91 1ocpA8 HIS 40 HA -0.04 0.04 0.43 -0.75 4.63 4.31 1ocpA8 HIS 40 HB2 -0.05 0.06 0.10 -0.04 3.26 3.33 1ocpA8 HIS 40 HB3 -0.06 0.01 0.02 -0.04 3.20 3.14 1ocpA8 HIS 40 HD2 -0.02 -0.05 -0.14 -0.04 6.97 6.71 1ocpA8 HIS 40 HE1 -0.02 -0.00 -0.03 -0.04 7.75 7.66 1ocpA8 ILE 41 H 0.00 0.17 -0.66 -0.55 8.25 7.21 1ocpA8 ILE 41 HA -0.09 0.06 0.43 -0.75 4.18 3.83 1ocpA8 ILE 41 HB 0.00 0.04 0.30 -0.04 1.89 2.19 1ocpA8 ILE 41 HG12 -0.10 -0.03 -0.01 -0.04 1.49 1.31 1ocpA8 ILE 41 HG13 -0.25 -0.02 0.04 -0.04 1.21 0.94 1ocpA8 ILE 41 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1ocpA8 ILE 41 HD13 -0.41 -0.00 -0.12 -0.04 0.88 0.30 1ocpA8 ALA 42 H -0.03 0.45 -0.25 -0.55 8.40 8.02 1ocpA8 ALA 42 HA -0.06 -0.02 0.34 -0.75 4.34 3.85 1ocpA8 ALA 42 HB3 -0.03 0.07 0.07 -0.04 1.41 1.48 1ocpA8 ASN 43 H -0.03 0.44 -0.11 -0.55 8.53 8.28 1ocpA8 ASN 43 HA -0.02 0.01 0.40 -0.75 4.76 4.39 1ocpA8 ASN 43 HB2 0.00 0.01 0.12 -0.04 2.88 2.97 1ocpA8 ASN 43 HB3 0.04 0.09 0.01 -0.04 2.79 2.89 1ocpA8 ASN 43 HD21 -0.01 -0.02 0.03 -0.04 7.03 7.00 1ocpA8 ASN 43 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 1ocpA8 GLN 44 H -0.04 0.13 -1.04 -0.55 8.47 6.97 1ocpA8 GLN 44 HA -0.05 -0.01 0.45 -0.75 4.36 4.00 1ocpA8 GLN 44 HB2 -0.07 0.06 0.36 -0.04 2.15 2.46 1ocpA8 GLN 44 HB3 -0.12 -0.05 0.03 -0.04 2.02 1.84 1ocpA8 GLN 44 HG2 -0.06 -0.01 0.02 -0.04 2.40 2.31 1ocpA8 GLN 44 HG3 -0.10 -0.06 -0.01 -0.04 2.39 2.17 1ocpA8 GLN 44 HE21 -0.11 0.01 -0.07 -0.04 6.97 6.76 1ocpA8 GLN 44 HE22 -0.07 -0.06 -0.02 -0.04 7.69 7.50 1ocpA8 LEU 45 H -0.09 0.41 -0.09 -0.55 8.37 8.06 1ocpA8 LEU 45 HA -0.10 0.16 0.86 -0.75 4.35 4.52 1ocpA8 LEU 45 HB2 -0.19 -0.08 0.15 -0.04 1.64 1.48 1ocpA8 LEU 45 HB3 -0.20 0.01 -0.12 -0.04 1.64 1.28 1ocpA8 LEU 45 HG -0.15 -0.08 -0.08 -0.04 1.64 1.29 1ocpA8 LEU 45 HD13 -0.34 -0.04 -0.06 -0.04 0.93 0.45 1ocpA8 LEU 45 HD23 -0.16 -0.00 0.02 -0.04 0.89 0.70 1ocpA8 GLY 46 H -0.06 0.23 -0.16 -0.55 8.43 7.90 1ocpA8 GLY 46 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 1ocpA8 GLY 46 HA3 -0.05 -0.03 0.36 -0.51 4.01 3.78 1ocpA8 LEU 47 H -0.07 0.13 -0.38 -0.55 8.37 7.50 1ocpA8 LEU 47 HA -0.05 0.17 0.87 -0.75 4.35 4.59 1ocpA8 LEU 47 HB2 -0.07 -0.12 0.10 -0.04 1.64 1.51 1ocpA8 LEU 47 HB3 -0.11 0.17 -0.03 -0.04 1.64 1.63 1ocpA8 LEU 47 HG -0.04 -0.01 -0.06 -0.04 1.64 1.49 1ocpA8 LEU 47 HD13 -0.13 -0.03 -0.24 -0.04 0.93 0.49 1ocpA8 LEU 47 HD23 -0.08 0.00 -0.17 -0.04 0.89 0.61 1ocpA8 GLU 48 H -0.03 0.04 0.14 -0.55 8.60 8.20 1ocpA8 GLU 48 HA -0.02 0.28 0.66 -0.75 4.29 4.45 1ocpA8 GLU 48 HB2 -0.00 -0.18 0.24 -0.04 2.09 2.11 1ocpA8 GLU 48 HB3 -0.01 0.17 0.11 -0.04 1.99 2.22 1ocpA8 GLU 48 HG2 -0.01 0.16 0.12 -0.04 2.34 2.57 1ocpA8 GLU 48 HG3 -0.00 -0.31 0.06 -0.04 2.34 2.05 1ocpA8 LYS 49 H 0.00 0.21 0.18 -0.55 8.42 8.25 1ocpA8 LYS 49 HA 0.02 0.21 0.63 -0.75 4.32 4.43 1ocpA8 LYS 49 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 1ocpA8 LYS 49 HB3 0.03 0.05 0.07 -0.04 1.79 1.89 1ocpA8 LYS 49 HG2 0.01 0.06 -0.02 -0.04 1.46 1.46 1ocpA8 LYS 49 HG3 -0.00 -0.01 -0.09 -0.04 1.46 1.32 1ocpA8 LYS 49 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.67 1ocpA8 LYS 49 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1ocpA8 LYS 49 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ocpA8 LYS 49 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1ocpA8 ASP 50 H 0.02 0.04 -0.07 -0.55 8.40 7.84 1ocpA8 ASP 50 HA 0.04 0.20 0.58 -0.75 4.63 4.69 1ocpA8 ASP 50 HB2 0.02 -0.00 0.12 -0.04 2.71 2.80 1ocpA8 ASP 50 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 1ocpA8 VAL 51 H 0.02 0.06 -0.11 -0.55 8.24 7.66 1ocpA8 VAL 51 HA 0.07 0.15 0.56 -0.75 4.13 4.16 1ocpA8 VAL 51 HB 0.02 0.02 0.08 -0.04 2.12 2.19 1ocpA8 VAL 51 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1ocpA8 VAL 51 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 1ocpA8 VAL 52 H 0.04 0.07 -0.49 -0.55 8.24 7.31 1ocpA8 VAL 52 HA 0.07 0.12 0.46 -0.75 4.13 4.02 1ocpA8 VAL 52 HB 0.00 0.29 0.09 -0.04 2.12 2.47 1ocpA8 VAL 52 HG13 0.07 0.02 -0.10 -0.04 0.97 0.93 1ocpA8 VAL 52 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.83 1ocpA8 ARG 53 H 0.10 0.21 -0.42 -0.55 8.46 7.80 1ocpA8 ARG 53 HA 0.17 0.12 0.48 -0.75 4.34 4.36 1ocpA8 ARG 53 HB2 0.08 0.17 0.16 -0.04 1.90 2.27 1ocpA8 ARG 53 HB3 0.07 0.01 0.08 -0.04 1.80 1.92 1ocpA8 ARG 53 HG2 0.10 0.01 0.02 -0.04 1.67 1.76 1ocpA8 ARG 53 HG3 0.06 -0.01 -0.00 -0.04 1.67 1.68 1ocpA8 ARG 53 HD2 0.05 0.00 -0.40 -0.04 3.22 2.83 1ocpA8 ARG 53 HD3 0.03 0.02 -0.08 -0.04 3.22 3.15 1ocpA8 VAL 54 H 0.11 0.36 -0.15 -0.55 8.24 8.01 1ocpA8 VAL 54 HA 0.05 0.07 0.42 -0.75 4.13 3.93 1ocpA8 VAL 54 HB 0.11 0.00 0.12 -0.04 2.12 2.31 1ocpA8 VAL 54 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.96 1ocpA8 VAL 54 HG23 0.05 -0.01 0.09 -0.04 0.95 1.04 1ocpA8 TRP 55 H 0.31 0.34 -0.33 -0.55 7.97 7.75 1ocpA8 TRP 55 HA 0.07 0.04 0.43 -0.75 4.62 4.41 1ocpA8 TRP 55 HB2 -0.00 -0.01 0.12 -0.04 3.23 3.30 1ocpA8 TRP 55 HB3 0.04 0.09 0.14 -0.04 3.23 3.46 1ocpA8 TRP 55 HD1 -0.17 -0.02 0.01 -0.04 7.22 7.00 1ocpA8 TRP 55 HE1 -1.69 -0.06 -0.11 -0.04 10.20 8.30 1ocpA8 TRP 55 HE3 0.18 0.10 -0.21 -0.04 7.59 7.63 1ocpA8 TRP 55 HZ2 0.58 -0.01 -0.05 -0.04 7.44 7.92 1ocpA8 TRP 55 HZ3 0.01 0.04 -0.14 -0.04 7.13 6.99 1ocpA8 TRP 55 HH2 0.53 -0.01 -0.37 -0.04 7.19 7.30 1ocpA8 PHE 56 H 0.53 0.37 -0.38 -0.55 8.34 8.30 1ocpA8 PHE 56 HA -0.46 0.06 0.51 -0.75 4.62 3.98 1ocpA8 PHE 56 HB2 0.27 0.04 0.08 -0.04 3.15 3.50 1ocpA8 PHE 56 HB3 -0.06 0.03 0.03 -0.04 3.06 3.02 1ocpA8 PHE 56 HD2 -0.37 -0.02 -0.05 -0.04 7.28 6.80 1ocpA8 PHE 56 HE2 -0.12 0.03 -0.06 -0.04 7.38 7.19 1ocpA8 PHE 56 HZ -0.02 0.14 -0.01 -0.04 7.32 7.38 1ocpA8 CYS 57 H 0.00 0.19 -0.81 -0.55 8.50 7.34 1ocpA8 CYS 57 HA -0.17 0.05 0.50 -0.75 4.58 4.21 1ocpA8 CYS 57 HB2 -0.01 0.14 0.14 -0.04 2.97 3.20 1ocpA8 CYS 57 HB3 -0.05 0.08 0.17 -0.04 2.97 3.13 1ocpA8 ASN 58 H -0.17 0.36 -0.11 -0.55 8.53 8.05 1ocpA8 ASN 58 HA -0.16 0.09 0.41 -0.75 4.76 4.35 1ocpA8 ASN 58 HB2 -0.17 0.08 0.13 -0.04 2.88 2.89 1ocpA8 ASN 58 HB3 -0.16 0.01 -0.08 -0.04 2.79 2.52 1ocpA8 ASN 58 HD21 -0.09 0.03 -0.01 -0.04 7.03 6.92 1ocpA8 ASN 58 HD22 -0.05 -0.03 -0.01 -0.04 7.74 7.61 1ocpA8 ARG 59 H -0.45 0.27 -0.24 -0.55 8.46 7.48 1ocpA8 ARG 59 HA -0.32 0.02 0.29 -0.75 4.34 3.58 1ocpA8 ARG 59 HB2 -0.70 0.06 0.13 -0.04 1.90 1.35 1ocpA8 ARG 59 HB3 -0.56 0.06 -0.11 -0.04 1.80 1.15 1ocpA8 ARG 59 HG2 -0.38 -0.04 -0.04 -0.04 1.67 1.17 1ocpA8 ARG 59 HG3 -0.09 0.02 0.01 -0.04 1.67 1.58 1ocpA8 ARG 59 HD2 -0.18 -0.04 -0.03 -0.04 3.22 2.92 1ocpA8 ARG 59 HD3 -0.30 0.01 -0.06 -0.04 3.22 2.83 1ocpA8 ARG 60 H -0.62 0.20 -0.81 -0.55 8.46 6.68 1ocpA8 ARG 60 HA -0.49 0.09 0.57 -0.75 4.34 3.76 1ocpA8 ARG 60 HB2 -0.54 0.22 0.22 -0.04 1.90 1.75 1ocpA8 ARG 60 HB3 -0.28 -0.07 -0.01 -0.04 1.80 1.39 1ocpA8 ARG 60 HG2 -0.28 -0.02 0.08 -0.04 1.67 1.40 1ocpA8 ARG 60 HG3 -1.38 -0.01 0.01 -0.04 1.67 0.25 1ocpA8 ARG 60 HD2 0.00 -0.05 -0.00 -0.04 3.22 3.13 1ocpA8 ARG 60 HD3 -0.25 0.02 0.00 -0.04 3.22 2.95 1ocpA8 GLN 61 H -0.24 0.45 -0.10 -0.55 8.47 8.03 1ocpA8 GLN 61 HA -0.12 0.11 0.74 -0.75 4.36 4.34 1ocpA8 GLN 61 HB2 -0.08 -0.13 0.18 -0.04 2.15 2.07 1ocpA8 GLN 61 HB3 -0.10 -0.00 0.06 -0.04 2.02 1.93 1ocpA8 GLN 61 HG2 -0.13 0.22 0.12 -0.04 2.40 2.57 1ocpA8 GLN 61 HG3 -0.13 0.08 0.10 -0.04 2.39 2.40 1ocpA8 GLN 61 HE21 -0.07 0.02 0.01 -0.04 6.97 6.90 1ocpA8 GLN 61 HE22 -0.05 -0.04 0.01 -0.04 7.69 7.56 1ocpA8 LYS 62 H -0.15 0.36 -0.59 -0.55 8.42 7.49 1ocpA8 LYS 62 HA -0.11 0.08 0.49 -0.75 4.32 4.02 1ocpA8 LYS 62 HB2 -0.11 0.04 -0.01 -0.04 1.87 1.75 1ocpA8 LYS 62 HB3 -0.10 -0.08 -0.00 -0.04 1.79 1.56 1ocpA8 LYS 62 HG2 -0.17 -0.01 -0.12 -0.04 1.46 1.12 1ocpA8 LYS 62 HG3 -0.20 0.16 -0.03 -0.04 1.46 1.35 1ocpA8 LYS 62 HD2 -0.17 -0.00 0.01 -0.04 1.69 1.48 1ocpA8 LYS 62 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.47 1ocpA8 LYS 62 HE2 -0.20 -0.04 -0.12 -0.04 2.99 2.59 1ocpA8 LYS 62 HE3 -0.21 -0.04 -0.04 -0.04 2.99 2.65 1ocpA8 GLY 63 H -0.08 0.14 -0.32 -0.55 8.43 7.63 1ocpA8 GLY 63 HA2 -0.05 0.05 0.47 -0.51 4.01 3.97 1ocpA8 GLY 63 HA3 -0.05 0.05 0.21 -0.51 4.01 3.72 1ocpA8 LYS 64 H -0.05 0.18 -0.15 -0.55 8.42 7.84 1ocpA8 LYS 64 HA -0.04 0.20 0.66 -0.75 4.32 4.39 1ocpA8 LYS 64 HB2 -0.06 0.02 0.11 -0.04 1.87 1.91 1ocpA8 LYS 64 HB3 -0.04 -0.07 0.12 -0.04 1.79 1.76 1ocpA8 LYS 64 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 1ocpA8 LYS 64 HG3 -0.05 0.05 0.04 -0.04 1.46 1.47 1ocpA8 LYS 64 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 1ocpA8 LYS 64 HD3 -0.05 0.00 0.03 -0.04 1.68 1.62 1ocpA8 LYS 64 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1ocpA8 LYS 64 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.91 1ocpA8 ARG 65 H -0.03 0.09 0.03 -0.55 8.46 7.99 1ocpA8 ARG 65 HA -0.02 0.22 0.71 -0.75 4.34 4.49 1ocpA8 ARG 65 HB2 -0.03 -0.04 0.11 -0.04 1.90 1.90 1ocpA8 ARG 65 HB3 -0.02 0.00 0.20 -0.04 1.80 1.94 1ocpA8 ARG 65 HG2 -0.02 0.06 0.06 -0.04 1.67 1.73 1ocpA8 ARG 65 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.57 1ocpA8 ARG 65 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.18 1ocpA8 ARG 65 HD3 -0.02 0.00 0.05 -0.04 3.22 3.21 1ocpA8 SER 66 H -0.03 0.26 -0.84 -0.55 8.46 7.30 1ocpA8 SER 66 HA -0.02 0.14 0.52 -0.75 4.49 4.37 1ocpA8 SER 66 HB2 -0.03 0.04 -0.12 -0.04 3.95 3.80 1ocpA8 SER 66 HB3 -0.03 -0.06 0.10 -0.04 3.93 3.90 1ocpA8 SER 67 H -0.02 0.10 0.01 -0.55 8.46 8.00 1ocpA8 SER 67 HA -0.02 0.23 0.46 -0.75 4.49 4.40 1ocpA8 SER 67 HB2 -0.02 0.08 -0.32 -0.04 3.95 3.66 1ocpA8 SER 67 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.83