============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 8 1.040 3.964 3.957 -1.480 -99.200 -91.000 TRP6 8 1.020 5.675 5.584 -1.536 -99.200 -91.000 HIS 15 0.900 0.215 -11.121 -0.765 -99.200 -91.000 TRP 21 1.040 -4.501 4.371 -4.574 -99.200 -91.000 TRP6 21 1.020 -3.506 3.287 -6.428 -99.200 -91.000 HIS 24 0.900 -12.275 8.059 0.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmrA8 CYS 1 HA -0.05 -0.04 0.10 -0.75 4.58 3.83 1cmrA8 CYS 1 HB2 -0.06 -0.03 0.02 -0.04 2.97 2.85 1cmrA8 CYS 1 HB3 -0.04 -0.03 -0.13 -0.04 2.97 2.74 1cmrA8 THR 2 H -0.06 -0.14 0.13 -0.55 8.28 7.66 1cmrA8 THR 2 HA -0.03 0.17 0.29 -0.75 4.39 4.07 1cmrA8 THR 2 HB -0.04 0.14 0.05 -0.04 4.32 4.44 1cmrA8 THR 2 HG23 -0.06 -0.03 -0.07 -0.04 1.22 1.02 1cmrA8 THR 3 H -0.09 -0.01 0.16 -0.55 8.28 7.80 1cmrA8 THR 3 HA -0.04 0.28 0.61 -0.75 4.39 4.49 1cmrA8 THR 3 HB -0.07 -0.13 0.21 -0.04 4.32 4.29 1cmrA8 THR 3 HG23 -0.04 0.06 -0.08 -0.04 1.22 1.11 1cmrA8 SER 4 H -0.05 0.26 0.18 -0.55 8.46 8.31 1cmrA8 SER 4 HA 0.08 -0.09 0.45 -0.75 4.49 4.17 1cmrA8 SER 4 HB2 0.12 0.07 0.21 -0.04 3.95 4.31 1cmrA8 SER 4 HB3 0.04 0.03 0.13 -0.04 3.93 4.08 1cmrA8 LYS 5 H -0.46 0.13 -0.17 -0.55 8.42 7.37 1cmrA8 LYS 5 HA -2.65 0.13 0.38 -0.75 4.32 1.42 1cmrA8 LYS 5 HB2 -1.42 0.07 0.15 -0.04 1.87 0.63 1cmrA8 LYS 5 HB3 -1.64 0.03 0.06 -0.04 1.79 0.20 1cmrA8 LYS 5 HG2 -0.41 -0.12 -0.01 -0.04 1.46 0.88 1cmrA8 LYS 5 HG3 -0.40 0.06 -0.13 -0.04 1.46 0.95 1cmrA8 LYS 5 HD2 -0.29 0.04 0.01 -0.04 1.69 1.41 1cmrA8 LYS 5 HD3 -0.29 0.01 0.01 -0.04 1.68 1.36 1cmrA8 LYS 5 HE2 -0.14 -0.03 -0.02 -0.04 2.99 2.76 1cmrA8 LYS 5 HE3 -0.14 0.02 -0.04 -0.04 2.99 2.79 1cmrA8 GLU 6 H -0.30 0.25 -0.54 -0.55 8.60 7.47 1cmrA8 GLU 6 HA -0.13 0.20 0.67 -0.75 4.29 4.27 1cmrA8 GLU 6 HB2 -0.11 0.01 0.02 -0.04 2.09 1.97 1cmrA8 GLU 6 HB3 -0.07 0.12 0.10 -0.04 1.99 2.09 1cmrA8 GLU 6 HG2 -0.08 0.05 -0.08 -0.04 2.34 2.19 1cmrA8 GLU 6 HG3 -0.09 0.10 -0.02 -0.04 2.34 2.29 1cmrA8 CYS 7 H -0.18 0.23 -0.15 -0.55 8.50 7.85 1cmrA8 CYS 7 HA 0.00 0.16 0.63 -0.75 4.58 4.63 1cmrA8 CYS 7 HB2 0.07 0.13 -0.14 -0.04 2.97 2.99 1cmrA8 CYS 7 HB3 -0.02 0.06 0.17 -0.04 2.97 3.14 1cmrA8 TRP 8 H 0.12 0.11 -0.26 -0.55 7.97 7.38 1cmrA8 TRP 8 HA -0.00 0.05 0.58 -0.75 4.62 4.49 1cmrA8 TRP 8 HB2 0.01 0.10 0.01 -0.04 3.23 3.31 1cmrA8 TRP 8 HB3 0.01 0.08 0.08 -0.04 3.23 3.37 1cmrA8 TRP 8 HD1 0.04 -0.16 -0.17 -0.04 7.22 6.89 1cmrA8 TRP 8 HE1 0.11 0.13 -0.05 -0.04 10.20 10.35 1cmrA8 TRP 8 HE3 0.02 0.05 0.03 -0.04 7.59 7.64 1cmrA8 TRP 8 HZ2 0.05 0.00 -0.02 -0.04 7.44 7.43 1cmrA8 TRP 8 HZ3 0.02 0.03 0.02 -0.04 7.13 7.16 1cmrA8 TRP 8 HH2 0.02 0.02 0.01 -0.04 7.19 7.20 1cmrA8 SER 9 H 0.13 0.11 -0.34 -0.55 8.46 7.81 1cmrA8 SER 9 HA 0.07 0.07 0.64 -0.75 4.49 4.51 1cmrA8 SER 9 HB2 0.11 0.06 -0.12 -0.04 3.95 3.95 1cmrA8 SER 9 HB3 0.06 0.05 0.08 -0.04 3.93 4.08 1cmrA8 VAL 10 H 0.05 0.01 -0.28 -0.55 8.24 7.47 1cmrA8 VAL 10 HA -0.01 0.30 0.79 -0.75 4.13 4.46 1cmrA8 VAL 10 HB 0.01 0.01 -0.19 -0.04 2.12 1.90 1cmrA8 VAL 10 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 1cmrA8 VAL 10 HG23 -0.02 0.03 0.00 -0.04 0.95 0.92 1cmrA8 CYS 11 H 0.02 0.07 0.01 -0.55 8.50 8.05 1cmrA8 CYS 11 HA -0.06 0.21 0.67 -0.75 4.58 4.65 1cmrA8 CYS 11 HB2 0.04 0.01 -0.02 -0.04 2.97 2.95 1cmrA8 CYS 11 HB3 0.20 0.08 0.06 -0.04 2.97 3.27 1cmrA8 GLN 12 H 0.02 -0.12 -0.10 -0.55 8.47 7.72 1cmrA8 GLN 12 HA 0.04 0.04 0.21 -0.75 4.36 3.89 1cmrA8 GLN 12 HB2 0.04 0.01 0.05 -0.04 2.15 2.21 1cmrA8 GLN 12 HB3 0.05 -0.06 0.11 -0.04 2.02 2.07 1cmrA8 GLN 12 HG2 0.02 0.22 0.06 -0.04 2.40 2.66 1cmrA8 GLN 12 HG3 0.02 -0.53 0.22 -0.04 2.39 2.06 1cmrA8 GLN 12 HE21 0.04 -0.07 -0.06 -0.04 6.97 6.84 1cmrA8 GLN 12 HE22 0.06 -0.05 0.00 -0.04 7.69 7.67 1cmrA8 ARG 13 H -0.00 -0.19 -0.30 -0.55 8.46 7.41 1cmrA8 ARG 13 HA -0.01 0.18 0.41 -0.75 4.34 4.17 1cmrA8 ARG 13 HB2 0.01 -0.06 -0.12 -0.04 1.90 1.69 1cmrA8 ARG 13 HB3 -0.02 0.03 -0.29 -0.04 1.80 1.49 1cmrA8 ARG 13 HG2 -0.01 0.02 0.00 -0.04 1.67 1.64 1cmrA8 ARG 13 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.59 1cmrA8 ARG 13 HD2 -0.02 0.02 -0.12 -0.04 3.22 3.05 1cmrA8 ARG 13 HD3 -0.03 0.03 -0.28 -0.04 3.22 2.90 1cmrA8 LEU 14 H -0.10 -0.20 -0.61 -0.55 8.37 6.91 1cmrA8 LEU 14 HA -0.14 0.15 0.51 -0.75 4.35 4.12 1cmrA8 LEU 14 HB2 -0.28 -0.07 0.10 -0.04 1.64 1.35 1cmrA8 LEU 14 HB3 -0.59 0.01 -0.08 -0.04 1.64 0.94 1cmrA8 LEU 14 HG -0.14 0.00 -0.01 -0.04 1.64 1.45 1cmrA8 LEU 14 HD13 -0.07 0.04 -0.16 -0.04 0.93 0.70 1cmrA8 LEU 14 HD23 -0.11 0.02 0.02 -0.04 0.89 0.77 1cmrA8 HIS 15 H -0.14 0.09 -0.42 -0.55 8.41 7.39 1cmrA8 HIS 15 HA -0.00 0.15 0.68 -0.75 4.63 4.70 1cmrA8 HIS 15 HB2 -0.01 0.08 0.23 -0.04 3.26 3.52 1cmrA8 HIS 15 HB3 -0.01 -0.02 0.08 -0.04 3.20 3.20 1cmrA8 HIS 15 HD2 -0.02 -0.02 0.07 -0.04 6.97 6.96 1cmrA8 HIS 15 HE1 -0.01 0.00 -0.05 -0.04 7.75 7.65 1cmrA8 ASN 16 H 0.12 0.10 0.10 -0.55 8.53 8.30 1cmrA8 ASN 16 HA 0.03 0.24 0.44 -0.75 4.76 4.72 1cmrA8 ASN 16 HB2 0.04 0.13 -0.17 -0.04 2.88 2.84 1cmrA8 ASN 16 HB3 0.03 -0.10 0.03 -0.04 2.79 2.71 1cmrA8 ASN 16 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.88 1cmrA8 ASN 16 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 1cmrA8 THR 17 H 0.04 0.20 0.21 -0.55 8.28 8.17 1cmrA8 THR 17 HA 0.01 0.16 0.96 -0.75 4.39 4.77 1cmrA8 THR 17 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 1cmrA8 THR 17 HG23 0.00 0.02 -0.07 -0.04 1.22 1.14 1cmrA8 SER 18 H 0.01 0.36 0.17 -0.55 8.46 8.45 1cmrA8 SER 18 HA -0.01 0.10 0.34 -0.75 4.49 4.17 1cmrA8 SER 18 HB2 0.03 -0.30 -0.29 -0.04 3.95 3.35 1cmrA8 SER 18 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 1cmrA8 LYS 19 H -0.03 0.26 0.01 -0.55 8.42 8.11 1cmrA8 LYS 19 HA -0.07 0.10 0.73 -0.75 4.32 4.33 1cmrA8 LYS 19 HB2 -0.12 0.01 -0.04 -0.04 1.87 1.68 1cmrA8 LYS 19 HB3 -0.02 0.07 0.05 -0.04 1.79 1.84 1cmrA8 LYS 19 HG2 -0.14 0.00 -0.01 -0.04 1.46 1.27 1cmrA8 LYS 19 HG3 -0.04 0.05 -0.09 -0.04 1.46 1.35 1cmrA8 LYS 19 HD2 -0.95 -0.06 0.16 -0.04 1.69 0.80 1cmrA8 LYS 19 HD3 -0.56 0.02 0.08 -0.04 1.68 1.17 1cmrA8 LYS 19 HE2 -0.60 0.04 0.02 -0.04 2.99 2.42 1cmrA8 LYS 19 HE3 -1.94 -0.03 0.03 -0.04 2.99 1.01 1cmrA8 GLY 20 H 0.33 0.13 0.09 -0.55 8.43 8.43 1cmrA8 GLY 20 HA2 -0.34 0.08 0.82 -0.51 4.01 4.06 1cmrA8 GLY 20 HA3 0.03 0.24 0.36 -0.51 4.01 4.13 1cmrA8 TRP 21 H -0.45 0.36 0.37 -0.55 7.97 7.70 1cmrA8 TRP 21 HA 0.12 0.07 0.49 -0.75 4.62 4.55 1cmrA8 TRP 21 HB2 0.05 0.01 0.11 -0.04 3.23 3.35 1cmrA8 TRP 21 HB3 0.12 0.10 0.11 -0.04 3.23 3.53 1cmrA8 TRP 21 HD1 -0.00 0.03 -0.33 -0.04 7.22 6.87 1cmrA8 TRP 21 HE1 0.02 0.00 -0.08 -0.04 10.20 10.10 1cmrA8 TRP 21 HE3 0.08 0.10 -0.38 -0.04 7.59 7.35 1cmrA8 TRP 21 HZ2 0.02 0.01 -0.05 -0.04 7.44 7.38 1cmrA8 TRP 21 HZ3 0.02 0.03 -0.13 -0.04 7.13 7.01 1cmrA8 TRP 21 HH2 0.01 0.01 -0.06 -0.04 7.19 7.12 1cmrA8 CYS 22 H 0.21 0.16 0.09 -0.55 8.50 8.42 1cmrA8 CYS 22 HA 0.01 0.20 0.87 -0.75 4.58 4.90 1cmrA8 CYS 22 HB2 -0.00 -0.02 -0.25 -0.04 2.97 2.66 1cmrA8 CYS 22 HB3 0.01 -0.02 -0.25 -0.04 2.97 2.66 1cmrA8 ASP 23 H 0.01 0.30 0.11 -0.55 8.40 8.28 1cmrA8 ASP 23 HA -0.12 0.16 0.68 -0.75 4.63 4.59 1cmrA8 ASP 23 HB2 0.05 -0.02 0.17 -0.04 2.71 2.87 1cmrA8 ASP 23 HB3 0.00 0.02 0.07 -0.04 2.70 2.76 1cmrA8 HIS 24 H 0.03 -0.13 0.19 -0.55 8.41 7.96 1cmrA8 HIS 24 HA 0.03 0.23 0.78 -0.75 4.63 4.92 1cmrA8 HIS 24 HB2 0.03 -0.08 0.05 -0.04 3.26 3.23 1cmrA8 HIS 24 HB3 0.02 0.05 -0.02 -0.04 3.20 3.22 1cmrA8 HIS 24 HD2 0.05 -0.03 -0.07 -0.04 6.97 6.87 1cmrA8 HIS 24 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 1cmrA8 ARG 25 H 0.11 -0.05 0.20 -0.55 8.46 8.16 1cmrA8 ARG 25 HA 0.05 0.17 0.49 -0.75 4.34 4.30 1cmrA8 ARG 25 HB2 0.04 -0.02 0.05 -0.04 1.90 1.93 1cmrA8 ARG 25 HB3 0.03 0.05 0.06 -0.04 1.80 1.90 1cmrA8 ARG 25 HG2 0.11 -0.11 0.05 -0.04 1.67 1.68 1cmrA8 ARG 25 HG3 0.05 0.03 0.02 -0.04 1.67 1.73 1cmrA8 ARG 25 HD2 0.03 0.04 0.00 -0.04 3.22 3.25 1cmrA8 ARG 25 HD3 0.06 0.04 -0.13 -0.04 3.22 3.15 1cmrA8 GLY 26 H 0.02 0.04 0.06 -0.55 8.43 7.99 1cmrA8 GLY 26 HA2 -0.01 0.15 0.22 -0.51 4.01 3.86 1cmrA8 GLY 26 HA3 -0.01 0.10 0.44 -0.51 4.01 4.03 1cmrA8 CYS 27 H -0.03 0.18 0.12 -0.55 8.50 8.22 1cmrA8 CYS 27 HA -0.08 0.14 0.70 -0.75 4.58 4.58 1cmrA8 CYS 27 HB2 -0.04 0.01 0.04 -0.04 2.97 2.94 1cmrA8 CYS 27 HB3 -0.07 0.06 -0.01 -0.04 2.97 2.90 1cmrA8 ILE 28 H -0.26 0.40 0.39 -0.55 8.25 8.23 1cmrA8 ILE 28 HA -0.24 0.13 0.78 -0.75 4.18 4.09 1cmrA8 ILE 28 HB -1.26 -0.13 0.22 -0.04 1.89 0.67 1cmrA8 ILE 28 HG12 -0.25 -0.02 -0.13 -0.04 1.49 1.05 1cmrA8 ILE 28 HG13 -0.45 -0.02 -0.07 -0.04 1.21 0.63 1cmrA8 ILE 28 HG23 -0.78 0.01 -0.07 -0.04 0.93 0.04 1cmrA8 ILE 28 HD13 -0.06 0.02 -0.04 -0.04 0.88 0.76 1cmrA8 CYS 29 H -0.19 0.26 0.14 -0.55 8.50 8.17 1cmrA8 CYS 29 HA -0.13 0.10 0.84 -0.75 4.58 4.64 1cmrA8 CYS 29 HB2 -0.05 0.02 0.13 -0.04 2.97 3.03 1cmrA8 CYS 29 HB3 -0.01 0.07 0.03 -0.04 2.97 3.01 1cmrA8 GLU 30 H -0.13 0.34 0.18 -0.55 8.60 8.45 1cmrA8 GLU 30 HA -0.06 0.15 0.76 -0.75 4.29 4.39 1cmrA8 GLU 30 HB2 -0.02 0.18 0.18 -0.04 2.09 2.39 1cmrA8 GLU 30 HB3 0.02 -0.11 0.21 -0.04 1.99 2.07 1cmrA8 GLU 30 HG2 -0.44 -0.04 -0.12 -0.04 2.34 1.69 1cmrA8 GLU 30 HG3 0.13 0.00 -0.02 -0.04 2.34 2.41 1cmrA8 SER 31 H 0.00 0.17 0.08 -0.55 8.46 8.17 1cmrA8 SER 31 HA -0.01 0.38 0.53 -0.75 4.49 4.64 1cmrA8 SER 31 HB2 0.00 -0.01 0.08 -0.04 3.95 3.99 1cmrA8 SER 31 HB3 -0.01 0.03 0.04 -0.04 3.93 3.96