============================================================================= 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 9 1.040 8.379 -7.232 2.677 -99.200 -91.000 TRP6 9 1.020 10.356 -6.298 3.534 -99.200 -91.000 TYR 13 0.840 4.018 -2.288 -8.236 -99.200 -91.000 TYR 20 0.840 -0.838 0.088 -1.366 -99.200 -91.000 PHE 21 1.000 6.334 0.038 -2.715 -99.200 -91.000 HIS 24 0.900 3.038 -7.428 11.548 -99.200 -91.000 PHE 31 1.000 -0.429 6.514 3.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2op7A9 ASN 1 HA -0.70 -0.13 0.10 -0.75 4.76 3.27 2op7A9 ASN 1 HB3 -0.33 0.11 -0.07 -0.04 2.79 2.46 2op7A9 ASN 1 HD21 -0.51 0.03 0.01 -0.04 7.03 6.51 2op7A9 ASN 1 HD22 -0.44 -0.02 0.02 -0.04 7.74 7.26 2op7A9 ASN 1 HB2 -0.39 0.00 0.05 -0.04 2.88 2.50 2op7A9 GLU 2 H -0.10 0.04 0.01 -0.55 8.60 8.00 2op7A9 GLU 2 HA -0.12 0.05 0.31 -0.75 4.29 3.78 2op7A9 GLU 2 HB3 -0.30 -0.10 0.14 -0.04 1.99 1.69 2op7A9 GLU 2 HG3 -0.15 0.07 -0.33 -0.04 2.34 1.90 2op7A9 GLU 2 HB2 -0.19 0.02 0.10 -0.04 2.09 1.97 2op7A9 GLU 2 HG2 -0.32 -0.06 -0.05 -0.04 2.34 1.86 2op7A9 GLU 3 H -0.20 -0.01 -0.03 -0.55 8.60 7.82 2op7A9 GLU 3 HA -0.03 0.21 0.67 -0.75 4.29 4.38 2op7A9 GLU 3 HB3 0.10 0.04 -0.08 -0.04 1.99 2.02 2op7A9 GLU 3 HG3 0.19 0.03 0.03 -0.04 2.34 2.55 2op7A9 GLU 3 HB2 -0.19 -0.08 0.05 -0.04 2.09 1.83 2op7A9 GLU 3 HG2 0.36 -0.06 -0.02 -0.04 2.34 2.57 2op7A9 PRO 4 HA -0.04 0.17 0.46 -0.51 4.44 4.52 2op7A9 PRO 4 HB3 -0.03 0.05 0.12 -0.04 2.02 2.13 2op7A9 PRO 4 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 2op7A9 PRO 4 HD3 -0.00 0.22 0.28 -0.04 3.65 4.11 2op7A9 PRO 4 HB2 -0.00 0.01 0.20 -0.04 2.28 2.45 2op7A9 PRO 4 HG2 0.02 -0.03 0.08 -0.04 2.03 2.06 2op7A9 PRO 4 HD2 0.05 -0.00 0.14 -0.04 3.68 3.83 2op7A9 LEU 5 H 0.01 0.58 -0.26 -0.55 8.37 8.15 2op7A9 LEU 5 HA 0.09 -0.18 0.47 -0.75 4.35 3.97 2op7A9 LEU 5 HB3 0.03 0.03 0.19 -0.04 1.64 1.85 2op7A9 LEU 5 HG 0.00 0.18 -0.67 -0.04 1.64 1.11 2op7A9 LEU 5 HD13 0.01 -0.02 0.01 -0.04 0.93 0.88 2op7A9 LEU 5 HD23 -0.05 0.02 0.07 -0.04 0.89 0.89 2op7A9 LEU 5 HB2 0.04 0.00 0.26 -0.04 1.64 1.90 2op7A9 PRO 6 HA 0.04 0.18 0.45 -0.51 4.44 4.60 2op7A9 PRO 6 HB3 0.06 0.08 0.08 -0.04 2.02 2.19 2op7A9 PRO 6 HG3 0.15 0.03 -0.02 -0.04 2.03 2.15 2op7A9 PRO 6 HD3 0.09 -0.13 -0.63 -0.04 3.65 2.94 2op7A9 PRO 6 HB2 0.06 -0.26 0.17 -0.04 2.28 2.21 2op7A9 PRO 6 HG2 0.32 -0.11 -0.01 -0.04 2.03 2.19 2op7A9 PRO 6 HD2 0.23 0.29 0.00 -0.04 3.68 4.16 2op7A9 GLU 7 H 0.00 0.04 0.14 -0.55 8.60 8.23 2op7A9 GLU 7 HA -0.02 0.22 0.52 -0.75 4.29 4.25 2op7A9 GLU 7 HB3 -0.04 0.01 0.12 -0.04 1.99 2.03 2op7A9 GLU 7 HG3 -0.13 0.07 -0.21 -0.04 2.34 2.04 2op7A9 GLU 7 HB2 -0.09 0.04 0.05 -0.04 2.09 2.05 2op7A9 GLU 7 HG2 -0.07 -0.17 0.15 -0.04 2.34 2.21 2op7A9 GLY 8 H -0.10 -0.00 0.04 -0.55 8.43 7.82 2op7A9 GLY 8 HA2 -0.31 0.02 0.37 -0.51 4.01 3.58 2op7A9 GLY 8 HA3 -0.58 -0.01 0.32 -0.51 4.01 3.22 2op7A9 TRP 9 H 0.22 0.13 -0.17 -0.55 7.97 7.60 2op7A9 TRP 9 HA 0.09 0.16 0.89 -0.75 4.62 5.01 2op7A9 TRP 9 HB3 0.07 -0.01 -0.01 -0.04 3.23 3.24 2op7A9 TRP 9 HD1 0.00 0.02 -0.03 -0.04 7.22 7.17 2op7A9 TRP 9 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 2op7A9 TRP 9 HE3 0.04 0.02 -0.06 -0.04 7.59 7.54 2op7A9 TRP 9 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 2op7A9 TRP 9 HZ3 0.02 0.02 -0.05 -0.04 7.13 7.07 2op7A9 TRP 9 HH2 0.00 0.02 -0.04 -0.04 7.19 7.13 2op7A9 TRP 9 HB2 0.06 0.01 -0.19 -0.04 3.23 3.07 2op7A9 GLU 10 H 0.31 0.69 0.15 -0.55 8.60 9.21 2op7A9 GLU 10 HA 0.17 0.16 1.01 -0.75 4.29 4.87 2op7A9 GLU 10 HB3 0.23 -0.08 0.11 -0.04 1.99 2.21 2op7A9 GLU 10 HG3 0.11 0.13 -0.03 -0.04 2.34 2.51 2op7A9 GLU 10 HB2 0.17 0.08 -0.04 -0.04 2.09 2.26 2op7A9 GLU 10 HG2 0.10 -0.03 0.04 -0.04 2.34 2.41 2op7A9 ILE 11 H 0.08 0.22 0.21 -0.55 8.25 8.20 2op7A9 ILE 11 HA 0.15 0.27 1.24 -0.75 4.18 5.09 2op7A9 ILE 11 HB 0.01 0.09 0.12 -0.04 1.89 2.07 2op7A9 ILE 11 HG13 0.18 -0.00 -0.38 -0.04 1.21 0.96 2op7A9 ILE 11 HG23 0.30 0.02 -0.09 -0.04 0.93 1.12 2op7A9 ILE 11 HD13 -0.27 -0.02 -0.12 -0.04 0.88 0.43 2op7A9 ILE 11 HG12 -0.23 0.00 -0.08 -0.04 1.49 1.14 2op7A9 ARG 12 H -0.60 0.72 0.31 -0.55 8.46 8.34 2op7A9 ARG 12 HA -0.12 0.18 0.98 -0.75 4.34 4.64 2op7A9 ARG 12 HB3 -0.59 -0.02 -0.02 -0.04 1.80 1.13 2op7A9 ARG 12 HG3 0.05 -0.03 -0.03 -0.04 1.67 1.62 2op7A9 ARG 12 HD3 -0.03 0.04 0.07 -0.04 3.22 3.26 2op7A9 ARG 12 HB2 -0.55 -0.03 -0.13 -0.04 1.90 1.15 2op7A9 ARG 12 HG2 -0.04 0.06 0.05 -0.04 1.67 1.70 2op7A9 ARG 12 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 2op7A9 TYR 13 H 0.12 0.21 0.16 -0.55 8.29 8.22 2op7A9 TYR 13 HA -0.10 -0.06 0.80 -0.75 4.56 4.45 2op7A9 TYR 13 HB3 -0.03 0.11 -0.01 -0.04 2.98 3.01 2op7A9 TYR 13 HD2 -0.02 -0.09 -0.22 -0.04 7.15 6.78 2op7A9 TYR 13 HE2 0.12 -0.05 -0.05 -0.04 6.85 6.83 2op7A9 TYR 13 HB2 -0.04 0.03 0.13 -0.04 3.06 3.14 2op7A9 THR 14 H -0.03 -0.01 -0.04 -0.55 8.28 7.65 2op7A9 THR 14 HA 0.04 0.23 0.75 -0.75 4.39 4.65 2op7A9 THR 14 HB 0.00 -0.13 -0.02 -0.04 4.32 4.13 2op7A9 THR 14 HG23 0.02 0.01 0.06 -0.04 1.22 1.26 2op7A9 ARG 15 H -0.01 0.07 0.03 -0.55 8.46 7.99 2op7A9 ARG 15 HA -0.00 0.18 0.31 -0.75 4.34 4.08 2op7A9 ARG 15 HB3 -0.03 -0.13 -0.01 -0.04 1.80 1.59 2op7A9 ARG 15 HG3 -0.01 0.13 0.02 -0.04 1.67 1.77 2op7A9 ARG 15 HD3 -0.01 0.00 0.03 -0.04 3.22 3.19 2op7A9 ARG 15 HB2 -0.02 0.03 0.02 -0.04 1.90 1.89 2op7A9 ARG 15 HG2 -0.01 -0.09 0.14 -0.04 1.67 1.67 2op7A9 ARG 15 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.09 2op7A9 GLU 16 H -0.01 0.13 0.13 -0.55 8.60 8.31 2op7A9 GLU 16 HA -0.00 0.12 0.37 -0.75 4.29 4.03 2op7A9 GLU 16 HB3 -0.01 0.04 0.14 -0.04 1.99 2.12 2op7A9 GLU 16 HG3 -0.03 0.05 -0.01 -0.04 2.34 2.32 2op7A9 GLU 16 HB2 -0.01 0.07 0.02 -0.04 2.09 2.13 2op7A9 GLU 16 HG2 -0.02 -0.19 0.08 -0.04 2.34 2.16 2op7A9 GLY 17 H -0.05 -0.01 -0.30 -0.55 8.43 7.53 2op7A9 GLY 17 HA2 -0.14 0.23 0.72 -0.51 4.01 4.31 2op7A9 GLY 17 HA3 -0.07 0.04 0.31 -0.51 4.01 3.78 2op7A9 VAL 18 H -0.09 0.28 -0.29 -0.55 8.24 7.60 2op7A9 VAL 18 HA -0.09 0.17 0.69 -0.75 4.13 4.15 2op7A9 VAL 18 HB -0.04 -0.19 0.07 -0.04 2.12 1.91 2op7A9 VAL 18 HG13 -0.03 0.05 -0.07 -0.04 0.97 0.87 2op7A9 VAL 18 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.80 2op7A9 ARG 19 H -0.25 0.01 -0.28 -0.55 8.46 7.39 2op7A9 ARG 19 HA -0.19 0.05 0.49 -0.75 4.34 3.93 2op7A9 ARG 19 HB3 -1.19 -0.05 0.10 -0.04 1.80 0.62 2op7A9 ARG 19 HG3 -0.47 -0.09 -0.10 -0.04 1.67 0.97 2op7A9 ARG 19 HD3 -0.45 0.07 -0.53 -0.04 3.22 2.27 2op7A9 ARG 19 HB2 -0.61 0.06 -0.09 -0.04 1.90 1.21 2op7A9 ARG 19 HG2 -0.82 0.06 -0.07 -0.04 1.67 0.79 2op7A9 ARG 19 HD2 -0.25 0.08 -0.43 -0.04 3.22 2.57 2op7A9 TYR 20 H -0.43 0.55 0.31 -0.55 8.29 8.17 2op7A9 TYR 20 HA -0.89 0.05 0.59 -0.75 4.56 3.56 2op7A9 TYR 20 HB3 -0.28 0.06 -0.17 -0.04 2.98 2.54 2op7A9 TYR 20 HD2 -0.09 0.02 -0.29 -0.04 7.15 6.74 2op7A9 TYR 20 HE2 -0.00 0.00 -0.14 -0.04 6.85 6.67 2op7A9 TYR 20 HB2 -0.30 0.37 0.24 -0.04 3.06 3.33 2op7A9 PHE 21 H -0.11 0.30 0.37 -0.55 8.34 8.35 2op7A9 PHE 21 HA 0.12 0.34 1.14 -0.75 4.62 5.46 2op7A9 PHE 21 HB3 0.03 0.01 -0.03 -0.04 3.06 3.04 2op7A9 PHE 21 HD2 0.01 0.08 -0.17 -0.04 7.28 7.16 2op7A9 PHE 21 HE2 0.03 0.02 -0.15 -0.04 7.38 7.24 2op7A9 PHE 21 HZ -0.08 0.03 -0.15 -0.04 7.32 7.08 2op7A9 PHE 21 HB2 0.09 -0.08 -0.06 -0.04 3.15 3.05 2op7A9 VAL 22 H 0.34 0.78 0.34 -0.55 8.24 9.15 2op7A9 VAL 22 HA 0.26 0.09 1.04 -0.75 4.13 4.77 2op7A9 VAL 22 HB 0.22 0.03 -0.11 -0.04 2.12 2.22 2op7A9 VAL 22 HG13 0.28 0.03 0.06 -0.04 0.97 1.30 2op7A9 VAL 22 HG23 0.16 0.04 -0.10 -0.04 0.95 1.01 2op7A9 ASP 23 H 0.25 0.98 0.39 -0.55 8.40 9.47 2op7A9 ASP 23 HA 0.35 -0.02 0.78 -0.75 4.63 4.99 2op7A9 ASP 23 HB3 0.18 0.03 0.20 -0.04 2.70 3.06 2op7A9 ASP 23 HB2 0.34 0.09 0.31 -0.04 2.71 3.41 2op7A9 HIS 24 H 0.16 0.57 0.41 -0.55 8.41 9.01 2op7A9 HIS 24 HA 0.04 0.07 0.35 -0.75 4.63 4.34 2op7A9 HIS 24 HB3 -0.05 -0.11 0.17 -0.04 3.20 3.16 2op7A9 HIS 24 HD2 -0.05 -0.04 -0.01 -0.04 6.97 6.83 2op7A9 HIS 24 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.71 2op7A9 HIS 24 HB2 -0.04 0.24 0.24 -0.04 3.26 3.66 2op7A9 ASN 25 H 0.06 -0.03 -0.64 -0.55 8.53 7.37 2op7A9 ASN 25 HA -0.08 0.29 0.97 -0.75 4.76 5.18 2op7A9 ASN 25 HB3 -0.08 0.01 0.09 -0.04 2.79 2.77 2op7A9 ASN 25 HD21 -0.26 0.03 0.01 -0.04 7.03 6.76 2op7A9 ASN 25 HD22 -0.54 0.01 -0.09 -0.04 7.74 7.08 2op7A9 ASN 25 HB2 -0.03 -0.11 -0.01 -0.04 2.88 2.68 2op7A9 THR 26 H -0.00 0.19 0.10 -0.55 8.28 8.03 2op7A9 THR 26 HA 0.06 0.12 0.26 -0.75 4.39 4.07 2op7A9 THR 26 HB 0.01 0.03 0.11 -0.04 4.32 4.43 2op7A9 THR 26 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 2op7A9 ARG 27 H 0.04 -0.13 -1.46 -0.55 8.46 6.35 2op7A9 ARG 27 HA 0.05 0.05 0.29 -0.75 4.34 3.97 2op7A9 ARG 27 HB3 0.03 -0.04 0.01 -0.04 1.80 1.75 2op7A9 ARG 27 HG3 0.16 0.04 -0.13 -0.04 1.67 1.70 2op7A9 ARG 27 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 2op7A9 ARG 27 HB2 0.07 0.01 0.00 -0.04 1.90 1.94 2op7A9 ARG 27 HG2 0.09 0.16 0.07 -0.04 1.67 1.95 2op7A9 ARG 27 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.14 2op7A9 THR 28 H 0.15 0.39 -0.13 -0.55 8.28 8.14 2op7A9 THR 28 HA 0.15 0.18 0.77 -0.75 4.39 4.74 2op7A9 THR 28 HB 0.33 -0.07 0.00 -0.04 4.32 4.54 2op7A9 THR 28 HG23 0.25 -0.01 -0.15 -0.04 1.22 1.26 2op7A9 THR 29 H 0.14 0.30 -0.01 -0.55 8.28 8.15 2op7A9 THR 29 HA 0.24 0.25 0.98 -0.75 4.39 5.10 2op7A9 THR 29 HB 0.14 -0.03 -0.15 -0.04 4.32 4.24 2op7A9 THR 29 HG23 0.07 -0.01 0.08 -0.04 1.22 1.33 2op7A9 THR 30 H 0.25 0.88 0.38 -0.55 8.28 9.24 2op7A9 THR 30 HA 0.12 0.12 0.88 -0.75 4.39 4.75 2op7A9 THR 30 HB -0.04 -0.11 0.25 -0.04 4.32 4.37 2op7A9 THR 30 HG23 -0.68 0.03 -0.15 -0.04 1.22 0.37 2op7A9 PHE 31 H 0.17 0.20 0.22 -0.55 8.34 8.37 2op7A9 PHE 31 HA -0.09 0.17 1.03 -0.75 4.62 4.98 2op7A9 PHE 31 HB3 -0.05 -0.00 0.01 -0.04 3.06 2.98 2op7A9 PHE 31 HD2 -0.05 -0.00 -0.20 -0.04 7.28 6.99 2op7A9 PHE 31 HE2 -0.06 -0.02 -0.05 -0.04 7.38 7.21 2op7A9 PHE 31 HZ -0.07 -0.02 -0.03 -0.04 7.32 7.16 2op7A9 PHE 31 HB2 -0.03 -0.00 0.11 -0.04 3.15 3.19 2op7A9 LYS 32 H -0.21 0.19 0.19 -0.55 8.42 8.03 2op7A9 LYS 32 HA -0.03 0.13 0.96 -0.75 4.32 4.62 2op7A9 LYS 32 HB3 -0.08 -0.16 0.19 -0.04 1.79 1.71 2op7A9 LYS 32 HG3 -0.07 -0.21 0.19 -0.04 1.46 1.33 2op7A9 LYS 32 HD3 -0.19 0.05 -0.11 -0.04 1.68 1.39 2op7A9 LYS 32 HE3 -0.03 0.06 0.10 -0.04 2.99 3.08 2op7A9 LYS 32 HB2 -0.11 0.23 0.13 -0.04 1.87 2.07 2op7A9 LYS 32 HG2 -0.13 -0.03 -0.02 -0.04 1.46 1.24 2op7A9 LYS 32 HD2 -0.11 -0.17 -0.49 -0.04 1.69 0.87 2op7A9 LYS 32 HE2 -0.05 -0.04 0.07 -0.04 2.99 2.93 2op7A9 ASP 33 H -0.03 0.08 0.19 -0.55 8.40 8.10 2op7A9 ASP 33 HA 0.00 0.13 0.33 -0.75 4.63 4.34 2op7A9 ASP 33 HB3 -0.02 -0.18 0.09 -0.04 2.70 2.55 2op7A9 ASP 33 HB2 -0.02 -0.01 0.17 -0.04 2.71 2.80 2op7A9 PRO 34 HA -0.05 0.20 0.52 -0.51 4.44 4.60 2op7A9 PRO 34 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2op7A9 PRO 34 HG3 0.00 0.07 0.07 -0.04 2.03 2.14 2op7A9 PRO 34 HD3 0.00 0.16 0.21 -0.04 3.65 3.99 2op7A9 PRO 34 HB2 -0.01 0.05 0.08 -0.04 2.28 2.35 2op7A9 PRO 34 HG2 -0.00 0.04 0.02 -0.04 2.03 2.04 2op7A9 PRO 34 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 2op7A9 ARG 35 H -0.02 0.03 -0.71 -0.55 8.46 7.21 2op7A9 ARG 35 HA -0.01 0.10 0.23 -0.75 4.34 3.90 2op7A9 ARG 35 HB3 -0.02 -0.03 -0.06 -0.04 1.80 1.65 2op7A9 ARG 35 HG3 -0.01 0.03 -0.00 -0.04 1.67 1.64 2op7A9 ARG 35 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 2op7A9 ARG 35 HB2 -0.03 -0.00 -0.02 -0.04 1.90 1.81 2op7A9 ARG 35 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 2op7A9 ARG 35 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.13 2op7A9 ASN 36 H -0.04 0.30 -0.44 -0.55 8.53 7.81 2op7A9 ASN 36 HA -0.01 -0.07 0.33 -0.75 4.76 4.26 2op7A9 ASN 36 HB3 -0.02 0.05 0.02 -0.04 2.79 2.79 2op7A9 ASN 36 HD21 -0.02 -0.02 -0.23 -0.04 7.03 6.71 2op7A9 ASN 36 HD22 -0.09 -0.00 -0.17 -0.04 7.74 7.44 2op7A9 ASN 36 HB2 0.02 0.01 0.01 -0.04 2.88 2.88 2op7A9 GLY 37 H -0.03 0.57 -0.52 -0.55 8.43 7.90 2op7A9 GLY 37 HA2 -0.02 0.08 0.43 -0.51 4.01 3.99 2op7A9 GLY 37 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.78 2op7A9 LYS 38 H -0.00 0.41 -0.69 -0.55 8.42 7.57 2op7A9 LYS 38 HA -0.00 -0.08 0.30 -0.75 4.32 3.78 2op7A9 LYS 38 HB3 0.00 -0.05 -0.02 -0.04 1.79 1.68 2op7A9 LYS 38 HG3 -0.00 0.02 0.07 -0.04 1.46 1.50 2op7A9 LYS 38 HD3 0.01 0.06 0.08 -0.04 1.68 1.78 2op7A9 LYS 38 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2op7A9 LYS 38 HB2 0.00 0.05 0.11 -0.04 1.87 2.00 2op7A9 LYS 38 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 2op7A9 LYS 38 HD2 -0.00 0.09 0.10 -0.04 1.69 1.84 2op7A9 LYS 38 HE2 0.01 -0.10 -0.09 -0.04 2.99 2.76 2op7A9 SER 39 H -0.00 0.03 0.09 -0.55 8.46 8.03 2op7A9 SER 39 HA -0.00 0.24 0.49 -0.75 4.49 4.47 2op7A9 SER 39 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.95 2op7A9 SER 39 HB2 -0.00 0.06 0.07 -0.04 3.95 4.04