============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 -39.428 10.924 43.023 -99.200 -91.000 TRP6 6 1.020 -41.195 9.396 43.023 -99.200 -91.000 TYR 18 0.840 -44.520 0.309 37.381 -99.200 -91.000 TYR 19 0.840 -42.458 5.491 37.992 -99.200 -91.000 PHE 20 1.000 -39.431 4.287 48.732 -99.200 -91.000 HIS 22 0.900 -34.940 6.654 48.824 -99.200 -91.000 TRP 29 1.040 -50.350 1.344 40.593 -99.200 -91.000 TRP6 29 1.020 -51.155 -0.867 40.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8hB1 LYS 1 HA -0.01 -0.21 0.22 -0.75 4.32 3.57 1i8hB1 LYS 1 HB2 0.01 -0.04 0.06 -0.04 1.87 1.85 1i8hB1 LYS 1 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1i8hB1 LYS 1 HG2 0.02 -0.11 0.03 -0.04 1.46 1.36 1i8hB1 LYS 1 HG3 0.02 -0.06 0.00 -0.04 1.46 1.38 1i8hB1 LYS 1 HD2 0.03 -0.08 -0.05 -0.04 1.69 1.55 1i8hB1 LYS 1 HD3 0.02 0.29 -0.25 -0.04 1.68 1.70 1i8hB1 LYS 1 HE2 0.05 -0.09 -0.05 -0.04 2.99 2.86 1i8hB1 LYS 1 HE3 0.05 -0.09 -0.03 -0.04 2.99 2.87 1i8hB1 LEU 2 H -0.02 -0.06 0.08 -0.55 8.37 7.83 1i8hB1 LEU 2 HA -0.13 0.16 0.46 -0.75 4.35 4.09 1i8hB1 LEU 2 HB2 -0.34 -0.05 0.10 -0.04 1.64 1.31 1i8hB1 LEU 2 HB3 -0.10 -0.07 0.10 -0.04 1.64 1.53 1i8hB1 LEU 2 HG 0.02 0.01 -0.06 -0.04 1.64 1.57 1i8hB1 LEU 2 HD13 -0.00 0.02 -0.13 -0.04 0.93 0.78 1i8hB1 LEU 2 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 1i8hB1 PRO 3 HA 0.07 0.18 0.19 -0.51 4.44 4.37 1i8hB1 PRO 3 HB2 0.45 -0.07 0.02 -0.04 2.28 2.64 1i8hB1 PRO 3 HB3 0.16 0.04 0.12 -0.04 2.02 2.29 1i8hB1 PRO 3 HG2 -0.05 -0.09 0.07 -0.04 2.03 1.92 1i8hB1 PRO 3 HG3 -0.04 0.20 0.12 -0.04 2.03 2.27 1i8hB1 PRO 3 HD2 -0.87 -0.04 0.15 -0.04 3.68 2.89 1i8hB1 PRO 3 HD3 -0.31 0.18 0.19 -0.04 3.65 3.67 1i8hB1 PRO 4 HA 0.14 0.07 0.63 -0.51 4.44 4.77 1i8hB1 PRO 4 HB2 0.06 0.00 0.08 -0.04 2.28 2.38 1i8hB1 PRO 4 HB3 0.07 0.07 0.14 -0.04 2.02 2.26 1i8hB1 PRO 4 HG2 0.08 -0.01 0.13 -0.04 2.03 2.19 1i8hB1 PRO 4 HG3 0.06 0.06 0.10 -0.04 2.03 2.21 1i8hB1 PRO 4 HD2 0.14 0.05 0.21 -0.04 3.68 4.04 1i8hB1 PRO 4 HD3 0.09 0.22 0.20 -0.04 3.65 4.11 1i8hB1 GLY 5 H 0.10 0.17 0.24 -0.55 8.43 8.39 1i8hB1 GLY 5 HA2 0.00 0.03 0.38 -0.51 4.01 3.91 1i8hB1 GLY 5 HA3 -0.00 0.03 0.83 -0.51 4.01 4.36 1i8hB1 TRP 6 H 0.40 0.36 0.04 -0.55 7.97 8.22 1i8hB1 TRP 6 HA 0.18 0.12 1.03 -0.75 4.62 5.20 1i8hB1 TRP 6 HB2 0.09 0.26 0.07 -0.04 3.23 3.61 1i8hB1 TRP 6 HB3 0.15 0.02 -0.01 -0.04 3.23 3.34 1i8hB1 TRP 6 HD1 0.04 0.09 -0.38 -0.04 7.22 6.93 1i8hB1 TRP 6 HE1 0.00 0.00 -0.05 -0.04 10.20 10.11 1i8hB1 TRP 6 HE3 0.21 0.20 0.12 -0.04 7.59 8.09 1i8hB1 TRP 6 HZ2 -0.03 0.01 -0.04 -0.04 7.44 7.34 1i8hB1 TRP 6 HZ3 0.16 -0.15 -0.23 -0.04 7.13 6.87 1i8hB1 TRP 6 HH2 -0.02 -0.03 -0.16 -0.04 7.19 6.93 1i8hB1 GLU 7 H 0.48 0.73 0.38 -0.55 8.60 9.64 1i8hB1 GLU 7 HA 0.35 0.13 -0.02 -0.75 4.29 3.99 1i8hB1 GLU 7 HB2 0.37 0.10 0.00 -0.04 2.09 2.53 1i8hB1 GLU 7 HB3 0.36 -0.01 0.08 -0.04 1.99 2.38 1i8hB1 GLU 7 HG2 0.17 0.04 0.14 -0.04 2.34 2.64 1i8hB1 GLU 7 HG3 0.15 0.05 0.10 -0.04 2.34 2.60 1i8hB1 LYS 8 H 0.21 0.23 0.09 -0.55 8.42 8.39 1i8hB1 LYS 8 HA 0.21 0.01 0.68 -0.75 4.32 4.46 1i8hB1 LYS 8 HB2 -0.00 0.20 0.10 -0.04 1.87 2.13 1i8hB1 LYS 8 HB3 0.10 0.04 -0.19 -0.04 1.79 1.70 1i8hB1 LYS 8 HG2 0.06 0.04 -0.03 -0.04 1.46 1.49 1i8hB1 LYS 8 HG3 0.10 -0.07 0.05 -0.04 1.46 1.50 1i8hB1 LYS 8 HD2 0.05 -0.04 -0.11 -0.04 1.69 1.56 1i8hB1 LYS 8 HD3 0.02 0.03 -0.03 -0.04 1.68 1.66 1i8hB1 LYS 8 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 1i8hB1 LYS 8 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 1i8hB1 ARG 9 H 0.10 -0.02 -0.50 -0.55 8.46 7.49 1i8hB1 ARG 9 HA 0.02 0.19 0.79 -0.75 4.34 4.59 1i8hB1 ARG 9 HB2 0.08 -0.03 -0.13 -0.04 1.90 1.77 1i8hB1 ARG 9 HB3 -0.03 0.08 -0.19 -0.04 1.80 1.61 1i8hB1 ARG 9 HG2 -0.03 0.19 -0.40 -0.04 1.67 1.39 1i8hB1 ARG 9 HG3 0.06 -0.11 -0.47 -0.04 1.67 1.11 1i8hB1 ARG 9 HD2 -0.54 -0.02 -0.15 -0.04 3.22 2.47 1i8hB1 ARG 9 HD3 -0.27 0.05 -0.13 -0.04 3.22 2.83 1i8hB1 MET 10 H 0.03 0.20 0.01 -0.55 8.47 8.16 1i8hB1 MET 10 HA 0.07 0.34 -0.17 -0.75 4.52 4.00 1i8hB1 MET 10 HB2 0.05 -0.02 -0.03 -0.04 2.15 2.11 1i8hB1 MET 10 HB3 0.04 0.04 0.06 -0.04 2.03 2.13 1i8hB1 MET 10 HG2 0.14 0.05 -0.05 -0.04 2.63 2.72 1i8hB1 MET 10 HG3 0.07 -0.01 -0.06 -0.04 2.56 2.52 1i8hB1 MET 10 HE3 0.18 0.00 -0.22 -0.04 2.10 2.02 1i8hB1 SER 11 H 0.06 0.27 -0.07 -0.55 8.46 8.17 1i8hB1 SER 11 HA 0.06 0.14 0.46 -0.75 4.49 4.40 1i8hB1 SER 11 HB2 0.06 -0.19 -0.27 -0.04 3.95 3.51 1i8hB1 SER 11 HB3 0.09 -0.08 -0.16 -0.04 3.93 3.74 1i8hB1 ARG 12 H 0.01 0.11 0.03 -0.55 8.46 8.05 1i8hB1 ARG 12 HA -0.00 0.14 0.43 -0.75 4.34 4.15 1i8hB1 ARG 12 HB2 -0.02 0.05 0.04 -0.04 1.90 1.93 1i8hB1 ARG 12 HB3 -0.02 0.00 0.04 -0.04 1.80 1.79 1i8hB1 ARG 12 HG2 -0.03 0.02 -0.00 -0.04 1.67 1.62 1i8hB1 ARG 12 HG3 -0.02 -0.05 0.07 -0.04 1.67 1.62 1i8hB1 ARG 12 HD2 -0.01 0.09 -0.24 -0.04 3.22 3.02 1i8hB1 ARG 12 HD3 -0.03 0.02 -0.06 -0.04 3.22 3.11 1i8hB1 SER 13 H 0.02 -0.01 -0.24 -0.55 8.46 7.67 1i8hB1 SER 13 HA 0.01 0.15 0.23 -0.75 4.49 4.14 1i8hB1 SER 13 HB2 0.01 0.00 0.18 -0.04 3.95 4.10 1i8hB1 SER 13 HB3 0.00 0.16 0.07 -0.04 3.93 4.13 1i8hB1 SER 14 H 0.04 0.27 -0.14 -0.55 8.46 8.08 1i8hB1 SER 14 HA 0.04 0.14 0.35 -0.75 4.49 4.26 1i8hB1 SER 14 HB2 0.05 0.24 0.06 -0.04 3.95 4.26 1i8hB1 SER 14 HB3 0.08 -0.10 0.06 -0.04 3.93 3.92 1i8hB1 GLY 15 H 0.10 0.09 0.15 -0.55 8.43 8.22 1i8hB1 GLY 15 HA2 0.08 0.15 0.40 -0.51 4.01 4.12 1i8hB1 GLY 15 HA3 0.07 0.07 0.43 -0.51 4.01 4.07 1i8hB1 ARG 16 H 0.15 0.11 0.25 -0.55 8.46 8.42 1i8hB1 ARG 16 HA 0.30 0.21 0.49 -0.75 4.34 4.58 1i8hB1 ARG 16 HB2 0.44 -0.03 0.06 -0.04 1.90 2.33 1i8hB1 ARG 16 HB3 0.29 -0.03 0.17 -0.04 1.80 2.19 1i8hB1 ARG 16 HG2 -0.08 0.01 0.04 -0.04 1.67 1.60 1i8hB1 ARG 16 HG3 0.11 0.17 0.11 -0.04 1.67 2.02 1i8hB1 ARG 16 HD2 0.11 -0.10 -0.46 -0.04 3.22 2.73 1i8hB1 ARG 16 HD3 0.15 -0.04 -0.08 -0.04 3.22 3.20 1i8hB1 VAL 17 H 0.00 0.17 0.09 -0.55 8.24 7.95 1i8hB1 VAL 17 HA -0.24 0.04 0.49 -0.75 4.13 3.67 1i8hB1 VAL 17 HB 0.04 -0.02 0.15 -0.04 2.12 2.24 1i8hB1 VAL 17 HG13 0.01 0.06 0.14 -0.04 0.97 1.13 1i8hB1 VAL 17 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 1i8hB1 TYR 18 H -0.13 0.22 0.30 -0.55 8.29 8.12 1i8hB1 TYR 18 HA 0.02 -0.06 0.02 -0.75 4.56 3.79 1i8hB1 TYR 18 HB2 -0.18 0.00 0.13 -0.04 3.06 2.97 1i8hB1 TYR 18 HB3 -0.02 0.13 0.16 -0.04 2.98 3.21 1i8hB1 TYR 18 HD2 -0.20 0.08 -0.17 -0.04 7.15 6.82 1i8hB1 TYR 18 HE2 0.18 0.03 -0.05 -0.04 6.85 6.97 1i8hB1 TYR 19 H 0.11 0.27 0.41 -0.55 8.29 8.53 1i8hB1 TYR 19 HA 0.35 0.29 1.00 -0.75 4.56 5.44 1i8hB1 TYR 19 HB2 0.25 -0.04 0.01 -0.04 3.06 3.25 1i8hB1 TYR 19 HB3 0.41 0.01 0.03 -0.04 2.98 3.39 1i8hB1 TYR 19 HD2 0.14 0.02 -0.15 -0.04 7.15 7.12 1i8hB1 TYR 19 HE2 0.10 0.06 -0.08 -0.04 6.85 6.89 1i8hB1 PHE 20 H 0.67 0.67 0.11 -0.55 8.34 9.24 1i8hB1 PHE 20 HA 0.00 0.21 0.88 -0.75 4.62 4.96 1i8hB1 PHE 20 HB2 0.02 -0.01 -0.24 -0.04 3.15 2.88 1i8hB1 PHE 20 HB3 0.03 -0.11 -0.22 -0.04 3.06 2.73 1i8hB1 PHE 20 HD2 -0.27 -0.09 -0.26 -0.04 7.28 6.62 1i8hB1 PHE 20 HE2 -0.65 -0.04 -0.27 -0.04 7.38 6.38 1i8hB1 PHE 20 HZ -0.24 0.03 -0.10 -0.04 7.32 6.96 1i8hB1 ASN 21 H -1.05 0.75 0.31 -0.55 8.53 7.99 1i8hB1 ASN 21 HA -1.58 0.19 0.96 -0.75 4.76 3.58 1i8hB1 ASN 21 HB2 -1.23 0.02 0.07 -0.04 2.88 1.70 1i8hB1 ASN 21 HB3 -0.72 -0.11 0.08 -0.04 2.79 1.99 1i8hB1 ASN 21 HD21 -0.74 0.12 0.21 -0.04 7.03 6.58 1i8hB1 ASN 21 HD22 -0.40 0.11 0.03 -0.04 7.74 7.43 1i8hB1 HIS 22 H -0.33 0.79 0.35 -0.55 8.41 8.68 1i8hB1 HIS 22 HA -0.08 0.10 0.63 -0.75 4.63 4.52 1i8hB1 HIS 22 HB2 -0.07 0.01 0.08 -0.04 3.26 3.25 1i8hB1 HIS 22 HB3 -0.01 0.04 -0.05 -0.04 3.20 3.14 1i8hB1 HIS 22 HD2 0.12 -0.03 -0.40 -0.04 6.97 6.62 1i8hB1 HIS 22 HE1 0.04 0.00 -0.08 -0.04 7.75 7.67 1i8hB1 ILE 23 H -0.10 0.20 0.18 -0.55 8.25 7.98 1i8hB1 ILE 23 HA -0.03 0.12 0.47 -0.75 4.18 3.99 1i8hB1 ILE 23 HB -0.03 0.05 0.06 -0.04 1.89 1.92 1i8hB1 ILE 23 HG12 -0.11 0.03 0.26 -0.04 1.49 1.63 1i8hB1 ILE 23 HG13 -0.10 -0.13 0.11 -0.04 1.21 1.05 1i8hB1 ILE 23 HG23 -0.01 0.00 0.06 -0.04 0.93 0.94 1i8hB1 ILE 23 HD13 0.01 0.03 0.07 -0.04 0.88 0.94 1i8hB1 THR 24 H -0.19 0.02 -0.08 -0.55 8.28 7.49 1i8hB1 THR 24 HA -0.10 0.10 0.54 -0.75 4.39 4.18 1i8hB1 THR 24 HB -0.29 -0.12 -0.06 -0.04 4.32 3.81 1i8hB1 THR 24 HG23 -0.12 0.02 -0.19 -0.04 1.22 0.89 1i8hB1 ASN 25 H -0.35 -0.12 -0.58 -0.55 8.53 6.94 1i8hB1 ASN 25 HA -0.35 0.13 0.39 -0.75 4.76 4.18 1i8hB1 ASN 25 HB2 -0.08 0.16 -0.19 -0.04 2.88 2.72 1i8hB1 ASN 25 HB3 -0.08 0.12 0.10 -0.04 2.79 2.89 1i8hB1 ASN 25 HD21 0.03 0.11 0.06 -0.04 7.03 7.19 1i8hB1 ASN 25 HD22 0.06 -0.08 -0.00 -0.04 7.74 7.68 1i8hB1 ALA 26 H -0.83 0.51 0.20 -0.55 8.40 7.74 1i8hB1 ALA 26 HA -0.18 0.14 0.72 -0.75 4.34 4.26 1i8hB1 ALA 26 HB3 -0.22 0.02 -0.19 -0.04 1.41 0.98 1i8hB1 SER 27 H -0.05 0.21 0.15 -0.55 8.46 8.22 1i8hB1 SER 27 HA 0.14 0.14 0.99 -0.75 4.49 5.01 1i8hB1 SER 27 HB2 0.09 0.02 0.08 -0.04 3.95 4.10 1i8hB1 SER 27 HB3 0.20 0.01 0.10 -0.04 3.93 4.20 1i8hB1 GLN 28 H 0.17 0.65 0.36 -0.55 8.47 9.10 1i8hB1 GLN 28 HA 0.04 0.20 0.55 -0.75 4.36 4.39 1i8hB1 GLN 28 HB2 0.14 -0.00 0.12 -0.04 2.15 2.36 1i8hB1 GLN 28 HB3 0.12 0.11 -0.20 -0.04 2.02 2.01 1i8hB1 GLN 28 HG2 0.45 0.04 -0.14 -0.04 2.40 2.71 1i8hB1 GLN 28 HG3 0.27 -0.21 -0.17 -0.04 2.39 2.24 1i8hB1 GLN 28 HE21 0.14 -0.16 -0.13 -0.04 6.97 6.78 1i8hB1 GLN 28 HE22 0.05 0.35 -0.44 -0.04 7.69 7.60 1i8hB1 TRP 29 H 0.32 0.11 0.16 -0.55 7.97 8.01 1i8hB1 TRP 29 HA -0.18 0.10 0.86 -0.75 4.62 4.65 1i8hB1 TRP 29 HB2 -0.28 -0.05 0.25 -0.04 3.23 3.10 1i8hB1 TRP 29 HB3 -0.13 0.01 0.07 -0.04 3.23 3.14 1i8hB1 TRP 29 HD1 0.05 -0.05 -0.05 -0.04 7.22 7.12 1i8hB1 TRP 29 HE1 0.03 0.04 -0.01 -0.04 10.20 10.22 1i8hB1 TRP 29 HE3 -0.03 -0.10 -0.07 -0.04 7.59 7.35 1i8hB1 TRP 29 HZ2 0.03 0.03 -0.00 -0.04 7.44 7.46 1i8hB1 TRP 29 HZ3 0.03 -0.02 -0.03 -0.04 7.13 7.07 1i8hB1 TRP 29 HH2 0.03 0.03 -0.01 -0.04 7.19 7.20 1i8hB1 GLU 30 H 0.32 -0.05 -0.03 -0.55 8.60 8.30 1i8hB1 GLU 30 HA 0.16 0.16 0.60 -0.75 4.29 4.47 1i8hB1 GLU 30 HB2 0.06 0.06 0.13 -0.04 2.09 2.30 1i8hB1 GLU 30 HB3 0.17 0.07 -0.35 -0.04 1.99 1.84 1i8hB1 GLU 30 HG2 0.10 0.10 -0.01 -0.04 2.34 2.50 1i8hB1 GLU 30 HG3 0.15 0.05 -0.01 -0.04 2.34 2.49 1i8hB1 ARG 31 H -0.59 0.04 -0.03 -0.55 8.46 7.34 1i8hB1 ARG 31 HA -0.93 0.05 0.35 -0.75 4.34 3.05 1i8hB1 ARG 31 HB2 -1.13 0.06 0.03 -0.04 1.90 0.81 1i8hB1 ARG 31 HB3 -1.00 -0.02 -0.18 -0.04 1.80 0.56 1i8hB1 ARG 31 HG2 -0.33 -0.19 -0.21 -0.04 1.67 0.90 1i8hB1 ARG 31 HG3 -0.30 0.05 -0.11 -0.04 1.67 1.28 1i8hB1 ARG 31 HD2 -0.13 0.01 -0.06 -0.04 3.22 3.00 1i8hB1 ARG 31 HD3 -0.14 0.00 -0.12 -0.04 3.22 2.92 1i8hB1 PRO 32 HA -0.02 0.11 0.30 -0.51 4.44 4.32 1i8hB1 PRO 32 HB2 -0.03 0.03 0.09 -0.04 2.28 2.33 1i8hB1 PRO 32 HB3 0.23 0.02 0.09 -0.04 2.02 2.32 1i8hB1 PRO 32 HG2 -0.52 0.12 -0.03 -0.04 2.03 1.57 1i8hB1 PRO 32 HG3 -1.18 0.07 0.05 -0.04 2.03 0.93 1i8hB1 PRO 32 HD2 -0.91 0.12 0.12 -0.04 3.68 2.97 1i8hB1 PRO 32 HD3 -1.63 0.07 0.12 -0.04 3.65 2.16 1i8hB1 SER 33 H -0.20 0.12 -0.78 -0.55 8.46 7.05 1i8hB1 SER 33 HA -0.10 0.01 0.31 -0.75 4.49 3.96 1i8hB1 SER 33 HB2 -0.04 0.12 0.23 -0.04 3.95 4.22 1i8hB1 SER 33 HB3 -0.04 -0.05 0.07 -0.04 3.93 3.87 1i8hB1 GLY 34 H -0.07 0.41 -0.38 -0.55 8.43 7.84 1i8hB1 GLY 34 HA2 -0.04 0.02 0.42 -0.51 4.01 3.89 1i8hB1 GLY 34 HA3 -0.04 0.06 0.33 -0.51 4.01 3.85 1i8hB1 ASN 35 H -0.07 0.39 0.28 -0.55 8.53 8.59 1i8hB1 ASN 35 HA -0.08 0.30 0.52 -0.75 4.76 4.75 1i8hB1 ASN 35 HB2 -0.09 0.02 -0.08 -0.04 2.88 2.70 1i8hB1 ASN 35 HB3 -0.07 0.01 -0.15 -0.04 2.79 2.54 1i8hB1 ASN 35 HD21 -0.19 -0.12 -1.14 -0.04 7.03 5.54 1i8hB1 ASN 35 HD22 -0.38 -0.06 -0.24 -0.04 7.74 7.02 1i8hB1 SER 36 H -0.04 0.04 0.13 -0.55 8.46 8.05 1i8hB1 SER 36 HA -0.02 0.14 0.44 -0.75 4.49 4.30 1i8hB1 SER 36 HB2 -0.03 -0.01 0.09 -0.04 3.95 3.96 1i8hB1 SER 36 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.93 1i8hB1 SER 37 H -0.02 0.04 -0.34 -0.55 8.46 7.59 1i8hB1 SER 37 HA -0.01 -0.05 0.70 -0.75 4.49 4.38 1i8hB1 SER 37 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.91 1i8hB1 SER 37 HB3 -0.01 -0.07 0.05 -0.04 3.93 3.86 1i8hB1 SER 38 H -0.01 -0.02 0.05 -0.55 8.46 7.94 1i8hB1 SER 38 HA -0.00 0.28 0.75 -0.75 4.49 4.76 1i8hB1 SER 38 HB2 -0.01 0.14 -0.39 -0.04 3.95 3.66 1i8hB1 SER 38 HB3 -0.00 -0.34 0.06 -0.04 3.93 3.61 1i8hB1 GLY 39 H -0.00 0.07 0.07 -0.55 8.43 8.02 1i8hB1 GLY 39 HA2 -0.00 0.03 0.18 -0.51 4.01 3.71 1i8hB1 GLY 39 HA3 0.00 0.22 -0.13 -0.51 4.01 3.59