============================================================================= 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 4.869 4.217 0.243 -99.200 -91.000 TRP6 8 1.020 6.840 5.434 -0.214 -99.200 -91.000 HIS 15 0.900 -0.683 -11.001 0.428 -99.200 -91.000 TRP 21 1.040 -3.210 4.016 -4.006 -99.200 -91.000 TRP6 21 1.020 -2.327 2.653 -5.728 -99.200 -91.000 HIS 24 0.900 -11.053 8.393 1.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmrA2 CYS 1 HA 0.01 -0.03 0.08 -0.75 4.58 3.89 1cmrA2 CYS 1 HB2 -0.00 -0.25 -0.05 -0.04 2.97 2.62 1cmrA2 CYS 1 HB3 -0.00 0.09 -0.04 -0.04 2.97 2.97 1cmrA2 THR 2 H -0.00 -0.02 -0.03 -0.55 8.28 7.67 1cmrA2 THR 2 HA -0.06 0.27 0.34 -0.75 4.39 4.19 1cmrA2 THR 2 HB 0.03 0.15 -0.21 -0.04 4.32 4.24 1cmrA2 THR 2 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.10 1cmrA2 THR 3 H -0.00 -0.03 -0.13 -0.55 8.28 7.57 1cmrA2 THR 3 HA -0.01 0.27 0.76 -0.75 4.39 4.65 1cmrA2 THR 3 HB -0.07 -0.05 0.11 -0.04 4.32 4.27 1cmrA2 THR 3 HG23 -0.03 0.04 -0.11 -0.04 1.22 1.08 1cmrA2 SER 4 H -0.05 -0.02 0.07 -0.55 8.46 7.91 1cmrA2 SER 4 HA 0.20 -0.13 0.52 -0.75 4.49 4.32 1cmrA2 SER 4 HB2 0.04 -0.04 0.05 -0.04 3.95 3.96 1cmrA2 SER 4 HB3 0.35 0.05 0.08 -0.04 3.93 4.37 1cmrA2 LYS 5 H -0.27 0.20 0.14 -0.55 8.42 7.93 1cmrA2 LYS 5 HA -1.11 0.11 0.56 -0.75 4.32 3.13 1cmrA2 LYS 5 HB2 -1.33 0.04 0.11 -0.04 1.87 0.64 1cmrA2 LYS 5 HB3 -0.55 0.04 0.20 -0.04 1.79 1.43 1cmrA2 LYS 5 HG2 -0.52 0.04 0.16 -0.04 1.46 1.09 1cmrA2 LYS 5 HG3 -1.57 -0.01 0.09 -0.04 1.46 -0.07 1cmrA2 LYS 5 HD2 -1.28 0.00 0.04 -0.04 1.69 0.42 1cmrA2 LYS 5 HD3 -0.49 0.01 0.06 -0.04 1.68 1.22 1cmrA2 LYS 5 HE2 -0.19 -0.00 0.02 -0.04 2.99 2.77 1cmrA2 LYS 5 HE3 -0.17 0.02 0.02 -0.04 2.99 2.82 1cmrA2 GLU 6 H -0.05 0.20 -0.54 -0.55 8.60 7.66 1cmrA2 GLU 6 HA -0.05 0.22 0.41 -0.75 4.29 4.11 1cmrA2 GLU 6 HB2 -0.05 -0.01 -0.06 -0.04 2.09 1.93 1cmrA2 GLU 6 HB3 -0.02 -0.06 -0.06 -0.04 1.99 1.81 1cmrA2 GLU 6 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 1cmrA2 GLU 6 HG3 -0.01 0.04 0.09 -0.04 2.34 2.43 1cmrA2 CYS 7 H 0.08 0.09 0.06 -0.55 8.50 8.18 1cmrA2 CYS 7 HA 0.08 0.16 0.39 -0.75 4.58 4.44 1cmrA2 CYS 7 HB2 0.15 0.06 -0.37 -0.04 2.97 2.77 1cmrA2 CYS 7 HB3 0.06 -0.12 -0.03 -0.04 2.97 2.84 1cmrA2 TRP 8 H 0.25 0.09 -0.03 -0.55 7.97 7.73 1cmrA2 TRP 8 HA 0.03 0.09 0.89 -0.75 4.62 4.87 1cmrA2 TRP 8 HB2 0.02 0.02 0.10 -0.04 3.23 3.33 1cmrA2 TRP 8 HB3 0.02 0.04 0.02 -0.04 3.23 3.27 1cmrA2 TRP 8 HD1 0.07 0.17 -0.15 -0.04 7.22 7.28 1cmrA2 TRP 8 HE1 0.09 -0.00 -0.10 -0.04 10.20 10.15 1cmrA2 TRP 8 HE3 0.02 0.02 0.00 -0.04 7.59 7.59 1cmrA2 TRP 8 HZ2 0.03 0.01 -0.01 -0.04 7.44 7.43 1cmrA2 TRP 8 HZ3 0.02 0.03 0.01 -0.04 7.13 7.14 1cmrA2 TRP 8 HH2 0.02 0.02 0.00 -0.04 7.19 7.19 1cmrA2 SER 9 H 0.09 0.14 0.17 -0.55 8.46 8.31 1cmrA2 SER 9 HA 0.03 -0.05 0.31 -0.75 4.49 4.03 1cmrA2 SER 9 HB2 0.10 0.20 0.11 -0.04 3.95 4.32 1cmrA2 SER 9 HB3 0.04 0.02 0.13 -0.04 3.93 4.09 1cmrA2 VAL 10 H 0.04 0.01 0.02 -0.55 8.24 7.76 1cmrA2 VAL 10 HA 0.01 0.30 0.66 -0.75 4.13 4.35 1cmrA2 VAL 10 HB 0.05 0.06 -0.31 -0.04 2.12 1.87 1cmrA2 VAL 10 HG13 0.01 0.01 0.02 -0.04 0.97 0.98 1cmrA2 VAL 10 HG23 0.01 0.03 -0.10 -0.04 0.95 0.84 1cmrA2 CYS 11 H 0.01 0.16 0.13 -0.55 8.50 8.24 1cmrA2 CYS 11 HA 0.01 0.12 0.71 -0.75 4.58 4.67 1cmrA2 CYS 11 HB2 0.01 0.08 -0.05 -0.04 2.97 2.97 1cmrA2 CYS 11 HB3 0.11 0.05 0.03 -0.04 2.97 3.12 1cmrA2 GLN 12 H -0.00 -0.09 -0.04 -0.55 8.47 7.79 1cmrA2 GLN 12 HA -0.00 0.25 0.61 -0.75 4.36 4.47 1cmrA2 GLN 12 HB2 -0.03 0.30 0.08 -0.04 2.15 2.45 1cmrA2 GLN 12 HB3 -0.01 -0.23 0.09 -0.04 2.02 1.82 1cmrA2 GLN 12 HG2 -0.02 -0.01 -0.11 -0.04 2.40 2.22 1cmrA2 GLN 12 HG3 -0.02 0.24 0.13 -0.04 2.39 2.69 1cmrA2 GLN 12 HE21 -0.02 -0.07 0.01 -0.04 6.97 6.85 1cmrA2 GLN 12 HE22 -0.10 -0.00 0.02 -0.04 7.69 7.56 1cmrA2 ARG 13 H -0.01 -0.12 -0.40 -0.55 8.46 7.37 1cmrA2 ARG 13 HA -0.02 0.17 0.46 -0.75 4.34 4.21 1cmrA2 ARG 13 HB2 0.00 -0.07 -0.10 -0.04 1.90 1.69 1cmrA2 ARG 13 HB3 -0.02 0.10 -0.22 -0.04 1.80 1.62 1cmrA2 ARG 13 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.53 1cmrA2 ARG 13 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 1cmrA2 ARG 13 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1cmrA2 ARG 13 HD3 -0.00 0.07 0.01 -0.04 3.22 3.26 1cmrA2 LEU 14 H -0.08 -0.20 -0.42 -0.55 8.37 7.12 1cmrA2 LEU 14 HA -0.14 0.21 0.66 -0.75 4.35 4.33 1cmrA2 LEU 14 HB2 -0.18 0.08 0.01 -0.04 1.64 1.51 1cmrA2 LEU 14 HB3 -0.37 -0.10 0.20 -0.04 1.64 1.33 1cmrA2 LEU 14 HG -0.90 -0.00 -0.18 -0.04 1.64 0.52 1cmrA2 LEU 14 HD13 -0.15 0.01 0.00 -0.04 0.93 0.75 1cmrA2 LEU 14 HD23 -0.25 -0.01 -0.02 -0.04 0.89 0.58 1cmrA2 HIS 15 H -0.07 -0.01 0.01 -0.55 8.41 7.79 1cmrA2 HIS 15 HA -0.01 0.17 0.49 -0.75 4.63 4.53 1cmrA2 HIS 15 HB2 -0.02 0.00 0.09 -0.04 3.26 3.30 1cmrA2 HIS 15 HB3 -0.02 0.02 0.09 -0.04 3.20 3.25 1cmrA2 HIS 15 HD2 -0.03 -0.06 0.01 -0.04 6.97 6.84 1cmrA2 HIS 15 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 1cmrA2 ASN 16 H 0.02 -0.03 -0.34 -0.55 8.53 7.63 1cmrA2 ASN 16 HA 0.01 0.13 0.20 -0.75 4.76 4.35 1cmrA2 ASN 16 HB2 0.02 0.13 0.10 -0.04 2.88 3.09 1cmrA2 ASN 16 HB3 0.01 -0.04 0.15 -0.04 2.79 2.86 1cmrA2 ASN 16 HD21 -0.00 0.04 -0.09 -0.04 7.03 6.93 1cmrA2 ASN 16 HD22 -0.00 0.02 -0.15 -0.04 7.74 7.57 1cmrA2 THR 17 H 0.02 0.27 0.06 -0.55 8.28 8.09 1cmrA2 THR 17 HA 0.00 0.12 0.65 -0.75 4.39 4.42 1cmrA2 THR 17 HB -0.00 -0.12 -0.18 -0.04 4.32 3.98 1cmrA2 THR 17 HG23 0.01 0.05 -0.30 -0.04 1.22 0.94 1cmrA2 SER 18 H -0.00 0.25 0.22 -0.55 8.46 8.38 1cmrA2 SER 18 HA -0.03 0.16 0.76 -0.75 4.49 4.62 1cmrA2 SER 18 HB2 0.01 0.05 0.21 -0.04 3.95 4.19 1cmrA2 SER 18 HB3 -0.02 0.02 0.15 -0.04 3.93 4.04 1cmrA2 LYS 19 H 0.03 0.12 0.16 -0.55 8.42 8.18 1cmrA2 LYS 19 HA -0.05 -0.01 0.37 -0.75 4.32 3.88 1cmrA2 LYS 19 HB2 0.32 0.02 0.10 -0.04 1.87 2.27 1cmrA2 LYS 19 HB3 0.32 0.04 -0.02 -0.04 1.79 2.09 1cmrA2 LYS 19 HG2 -0.09 0.00 0.02 -0.04 1.46 1.35 1cmrA2 LYS 19 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 1cmrA2 LYS 19 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 1cmrA2 LYS 19 HD3 0.06 0.02 0.00 -0.04 1.68 1.72 1cmrA2 LYS 19 HE2 0.09 0.01 -0.03 -0.04 2.99 3.02 1cmrA2 LYS 19 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.84 1cmrA2 GLY 20 H 0.02 0.19 0.30 -0.55 8.43 8.40 1cmrA2 GLY 20 HA2 -0.22 0.38 0.94 -0.51 4.01 4.60 1cmrA2 GLY 20 HA3 0.02 0.11 0.48 -0.51 4.01 4.11 1cmrA2 TRP 21 H -0.44 0.30 0.33 -0.55 7.97 7.61 1cmrA2 TRP 21 HA 0.19 0.22 0.71 -0.75 4.62 4.99 1cmrA2 TRP 21 HB2 0.08 0.07 0.17 -0.04 3.23 3.51 1cmrA2 TRP 21 HB3 0.12 0.01 -0.00 -0.04 3.23 3.31 1cmrA2 TRP 21 HD1 0.01 0.21 -0.32 -0.04 7.22 7.08 1cmrA2 TRP 21 HE1 0.01 -0.01 -0.10 -0.04 10.20 10.06 1cmrA2 TRP 21 HE3 0.03 -0.08 -0.32 -0.04 7.59 7.17 1cmrA2 TRP 21 HZ2 0.01 -0.00 -0.06 -0.04 7.44 7.34 1cmrA2 TRP 21 HZ3 -0.01 -0.04 -0.09 -0.04 7.13 6.95 1cmrA2 TRP 21 HH2 0.00 -0.01 -0.06 -0.04 7.19 7.08 1cmrA2 CYS 22 H 0.27 0.16 0.06 -0.55 8.50 8.44 1cmrA2 CYS 22 HA 0.02 0.24 0.63 -0.75 4.58 4.71 1cmrA2 CYS 22 HB2 0.06 0.04 -0.47 -0.04 2.97 2.56 1cmrA2 CYS 22 HB3 0.01 0.22 -0.66 -0.04 2.97 2.50 1cmrA2 ASP 23 H -0.00 0.29 0.07 -0.55 8.40 8.21 1cmrA2 ASP 23 HA -0.07 0.18 0.76 -0.75 4.63 4.75 1cmrA2 ASP 23 HB2 0.03 -0.06 0.15 -0.04 2.71 2.78 1cmrA2 ASP 23 HB3 0.07 0.01 0.08 -0.04 2.70 2.82 1cmrA2 HIS 24 H 0.04 -0.18 0.22 -0.55 8.41 7.94 1cmrA2 HIS 24 HA 0.03 0.31 0.75 -0.75 4.63 4.96 1cmrA2 HIS 24 HB2 0.02 -0.11 0.05 -0.04 3.26 3.18 1cmrA2 HIS 24 HB3 0.02 0.03 0.03 -0.04 3.20 3.23 1cmrA2 HIS 24 HD2 0.02 -0.01 0.06 -0.04 6.97 7.01 1cmrA2 HIS 24 HE1 0.04 -0.03 -0.04 -0.04 7.75 7.67 1cmrA2 ARG 25 H 0.11 -0.05 0.22 -0.55 8.46 8.18 1cmrA2 ARG 25 HA 0.05 0.14 0.43 -0.75 4.34 4.20 1cmrA2 ARG 25 HB2 0.03 -0.03 0.06 -0.04 1.90 1.92 1cmrA2 ARG 25 HB3 0.03 0.04 0.07 -0.04 1.80 1.90 1cmrA2 ARG 25 HG2 0.04 0.03 0.03 -0.04 1.67 1.74 1cmrA2 ARG 25 HG3 0.07 0.03 0.01 -0.04 1.67 1.75 1cmrA2 ARG 25 HD2 0.13 -0.19 0.15 -0.04 3.22 3.27 1cmrA2 ARG 25 HD3 0.07 0.04 0.04 -0.04 3.22 3.32 1cmrA2 GLY 26 H 0.01 0.01 0.07 -0.55 8.43 7.98 1cmrA2 GLY 26 HA2 -0.00 0.18 0.35 -0.51 4.01 4.03 1cmrA2 GLY 26 HA3 -0.01 0.03 0.36 -0.51 4.01 3.87 1cmrA2 CYS 27 H -0.04 0.14 0.14 -0.55 8.50 8.20 1cmrA2 CYS 27 HA -0.10 0.27 0.73 -0.75 4.58 4.73 1cmrA2 CYS 27 HB2 -0.06 -0.02 0.01 -0.04 2.97 2.86 1cmrA2 CYS 27 HB3 -0.09 -0.02 0.01 -0.04 2.97 2.83 1cmrA2 ILE 28 H -0.43 0.42 0.28 -0.55 8.25 7.97 1cmrA2 ILE 28 HA -0.33 0.12 0.80 -0.75 4.18 4.00 1cmrA2 ILE 28 HB -2.02 -0.07 0.17 -0.04 1.89 -0.07 1cmrA2 ILE 28 HG12 -0.31 -0.02 -0.27 -0.04 1.49 0.85 1cmrA2 ILE 28 HG13 -0.27 0.02 -0.16 -0.04 1.21 0.76 1cmrA2 ILE 28 HG23 -0.55 0.01 -0.12 -0.04 0.93 0.22 1cmrA2 ILE 28 HD13 -0.06 0.01 -0.08 -0.04 0.88 0.70 1cmrA2 CYS 29 H -0.23 0.23 0.05 -0.55 8.50 8.00 1cmrA2 CYS 29 HA -0.20 0.17 0.62 -0.75 4.58 4.42 1cmrA2 CYS 29 HB2 -0.09 0.04 0.13 -0.04 2.97 3.00 1cmrA2 CYS 29 HB3 -0.05 0.01 -0.03 -0.04 2.97 2.85 1cmrA2 GLU 30 H -0.19 0.61 0.28 -0.55 8.60 8.76 1cmrA2 GLU 30 HA -0.04 0.11 0.79 -0.75 4.29 4.40 1cmrA2 GLU 30 HB2 0.10 0.02 0.05 -0.04 2.09 2.22 1cmrA2 GLU 30 HB3 0.08 0.04 0.05 -0.04 1.99 2.12 1cmrA2 GLU 30 HG2 -0.27 -0.03 -0.30 -0.04 2.34 1.69 1cmrA2 GLU 30 HG3 0.25 0.01 -0.07 -0.04 2.34 2.49 1cmrA2 SER 31 H 0.01 0.17 0.07 -0.55 8.46 8.15 1cmrA2 SER 31 HA 0.00 -0.07 0.51 -0.75 4.49 4.17 1cmrA2 SER 31 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 1cmrA2 SER 31 HB3 0.00 0.09 0.08 -0.04 3.93 4.06