============================================================================= 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 4.322 3.550 -0.940 -99.200 -91.000 TRP6 8 1.020 6.169 5.018 -1.007 -99.200 -91.000 HIS 15 0.900 0.195 -11.115 -1.246 -99.200 -91.000 TRP 21 1.040 -4.396 4.538 -4.520 -99.200 -91.000 TRP6 21 1.020 -3.409 3.557 -6.434 -99.200 -91.000 HIS 24 0.900 -7.223 8.721 3.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmrA6 CYS 1 HA -0.08 -0.11 0.12 -0.75 4.58 3.76 1cmrA6 CYS 1 HB2 -0.14 -0.24 -0.23 -0.04 2.97 2.32 1cmrA6 CYS 1 HB3 -0.10 0.09 -0.21 -0.04 2.97 2.72 1cmrA6 THR 2 H -0.08 -0.16 0.08 -0.55 8.28 7.58 1cmrA6 THR 2 HA 0.11 0.26 0.77 -0.75 4.39 4.79 1cmrA6 THR 2 HB 0.03 0.04 -0.01 -0.04 4.32 4.33 1cmrA6 THR 2 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 1cmrA6 THR 3 H -0.08 -0.21 0.09 -0.55 8.28 7.53 1cmrA6 THR 3 HA 0.04 0.31 0.86 -0.75 4.39 4.85 1cmrA6 THR 3 HB -0.05 0.06 0.05 -0.04 4.32 4.34 1cmrA6 THR 3 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.10 1cmrA6 SER 4 H -0.17 -0.15 0.21 -0.55 8.46 7.81 1cmrA6 SER 4 HA 0.06 -0.01 0.62 -0.75 4.49 4.40 1cmrA6 SER 4 HB2 0.11 0.19 -0.17 -0.04 3.95 4.05 1cmrA6 SER 4 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81 1cmrA6 LYS 5 H -0.44 0.11 0.21 -0.55 8.42 7.75 1cmrA6 LYS 5 HA -2.36 0.17 0.39 -0.75 4.32 1.76 1cmrA6 LYS 5 HB2 -0.87 0.04 0.14 -0.04 1.87 1.14 1cmrA6 LYS 5 HB3 -0.46 -0.02 0.11 -0.04 1.79 1.38 1cmrA6 LYS 5 HG2 -0.42 0.05 0.06 -0.04 1.46 1.11 1cmrA6 LYS 5 HG3 -1.26 0.02 0.12 -0.04 1.46 0.30 1cmrA6 LYS 5 HD2 -0.35 0.00 0.04 -0.04 1.69 1.35 1cmrA6 LYS 5 HD3 -0.24 -0.01 0.02 -0.04 1.68 1.42 1cmrA6 LYS 5 HE2 -0.04 0.02 0.02 -0.04 2.99 2.94 1cmrA6 LYS 5 HE3 -0.08 0.02 0.02 -0.04 2.99 2.91 1cmrA6 GLU 6 H -0.27 -0.11 -0.28 -0.55 8.60 7.39 1cmrA6 GLU 6 HA -0.12 0.27 0.64 -0.75 4.29 4.33 1cmrA6 GLU 6 HB2 -0.11 -0.13 -0.01 -0.04 2.09 1.80 1cmrA6 GLU 6 HB3 -0.08 0.16 0.11 -0.04 1.99 2.14 1cmrA6 GLU 6 HG2 -0.08 0.09 0.02 -0.04 2.34 2.33 1cmrA6 GLU 6 HG3 -0.10 0.13 -0.02 -0.04 2.34 2.31 1cmrA6 CYS 7 H -0.16 0.22 -0.40 -0.55 8.50 7.60 1cmrA6 CYS 7 HA 0.00 0.16 0.53 -0.75 4.58 4.52 1cmrA6 CYS 7 HB2 0.05 0.13 -0.23 -0.04 2.97 2.89 1cmrA6 CYS 7 HB3 -0.02 0.03 0.15 -0.04 2.97 3.09 1cmrA6 TRP 8 H 0.07 0.23 -0.41 -0.55 7.97 7.32 1cmrA6 TRP 8 HA -0.01 0.05 0.71 -0.75 4.62 4.62 1cmrA6 TRP 8 HB2 0.00 0.17 0.11 -0.04 3.23 3.48 1cmrA6 TRP 8 HB3 0.00 0.02 0.07 -0.04 3.23 3.29 1cmrA6 TRP 8 HD1 0.02 -0.02 -0.26 -0.04 7.22 6.93 1cmrA6 TRP 8 HE1 0.09 0.16 -0.02 -0.04 10.20 10.39 1cmrA6 TRP 8 HE3 0.01 0.05 0.04 -0.04 7.59 7.65 1cmrA6 TRP 8 HZ2 0.05 0.01 -0.02 -0.04 7.44 7.44 1cmrA6 TRP 8 HZ3 0.02 0.03 0.03 -0.04 7.13 7.16 1cmrA6 TRP 8 HH2 0.03 0.02 0.01 -0.04 7.19 7.20 1cmrA6 SER 9 H 0.14 0.15 0.08 -0.55 8.46 8.28 1cmrA6 SER 9 HA 0.05 -0.12 0.29 -0.75 4.49 3.96 1cmrA6 SER 9 HB2 0.09 0.24 0.16 -0.04 3.95 4.39 1cmrA6 SER 9 HB3 0.04 0.03 0.15 -0.04 3.93 4.11 1cmrA6 VAL 10 H 0.04 -0.13 -0.03 -0.55 8.24 7.56 1cmrA6 VAL 10 HA -0.01 0.30 0.72 -0.75 4.13 4.38 1cmrA6 VAL 10 HB 0.01 0.11 -0.43 -0.04 2.12 1.78 1cmrA6 VAL 10 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 1cmrA6 VAL 10 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.82 1cmrA6 CYS 11 H 0.00 0.06 0.08 -0.55 8.50 8.10 1cmrA6 CYS 11 HA -0.14 0.21 0.67 -0.75 4.58 4.57 1cmrA6 CYS 11 HB2 0.03 0.02 0.04 -0.04 2.97 3.01 1cmrA6 CYS 11 HB3 0.18 0.09 0.12 -0.04 2.97 3.33 1cmrA6 GLN 12 H -0.00 -0.18 -0.03 -0.55 8.47 7.70 1cmrA6 GLN 12 HA 0.02 0.11 0.23 -0.75 4.36 3.96 1cmrA6 GLN 12 HB2 0.01 0.04 0.08 -0.04 2.15 2.23 1cmrA6 GLN 12 HB3 0.02 -0.15 0.09 -0.04 2.02 1.94 1cmrA6 GLN 12 HG2 -0.00 0.24 0.01 -0.04 2.40 2.60 1cmrA6 GLN 12 HG3 -0.02 -0.36 0.17 -0.04 2.39 2.14 1cmrA6 GLN 12 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.88 1cmrA6 GLN 12 HE22 0.02 0.02 0.01 -0.04 7.69 7.71 1cmrA6 ARG 13 H -0.01 -0.21 -0.25 -0.55 8.46 7.43 1cmrA6 ARG 13 HA -0.01 0.19 0.42 -0.75 4.34 4.18 1cmrA6 ARG 13 HB2 0.00 -0.08 -0.07 -0.04 1.90 1.71 1cmrA6 ARG 13 HB3 -0.02 0.08 -0.32 -0.04 1.80 1.50 1cmrA6 ARG 13 HG2 -0.02 0.03 -0.08 -0.04 1.67 1.56 1cmrA6 ARG 13 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.63 1cmrA6 ARG 13 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 1cmrA6 ARG 13 HD3 -0.01 0.07 -0.02 -0.04 3.22 3.23 1cmrA6 LEU 14 H -0.11 -0.25 -0.66 -0.55 8.37 6.80 1cmrA6 LEU 14 HA -0.13 0.17 0.55 -0.75 4.35 4.18 1cmrA6 LEU 14 HB2 -0.19 0.16 0.02 -0.04 1.64 1.59 1cmrA6 LEU 14 HB3 -0.49 -0.16 0.06 -0.04 1.64 1.01 1cmrA6 LEU 14 HG -0.57 0.00 -0.19 -0.04 1.64 0.85 1cmrA6 LEU 14 HD13 -0.11 0.01 0.01 -0.04 0.93 0.79 1cmrA6 LEU 14 HD23 -0.22 -0.01 -0.01 -0.04 0.89 0.61 1cmrA6 HIS 15 H -0.17 -0.02 -0.48 -0.55 8.41 7.20 1cmrA6 HIS 15 HA -0.01 0.16 0.68 -0.75 4.63 4.70 1cmrA6 HIS 15 HB2 -0.02 0.11 0.25 -0.04 3.26 3.56 1cmrA6 HIS 15 HB3 -0.01 -0.02 0.08 -0.04 3.20 3.21 1cmrA6 HIS 15 HD2 -0.02 0.01 0.10 -0.04 6.97 7.01 1cmrA6 HIS 15 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 1cmrA6 ASN 16 H 0.11 0.15 0.14 -0.55 8.53 8.39 1cmrA6 ASN 16 HA 0.02 0.23 0.44 -0.75 4.76 4.70 1cmrA6 ASN 16 HB2 0.01 -0.03 0.04 -0.04 2.88 2.85 1cmrA6 ASN 16 HB3 0.03 0.18 0.04 -0.04 2.79 2.99 1cmrA6 ASN 16 HD21 0.05 0.02 -0.35 -0.04 7.03 6.72 1cmrA6 ASN 16 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1cmrA6 THR 17 H 0.03 0.19 0.25 -0.55 8.28 8.20 1cmrA6 THR 17 HA -0.01 0.11 0.95 -0.75 4.39 4.68 1cmrA6 THR 17 HB -0.02 0.13 0.02 -0.04 4.32 4.42 1cmrA6 THR 17 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1cmrA6 SER 18 H -0.03 0.21 0.15 -0.55 8.46 8.24 1cmrA6 SER 18 HA -0.03 0.25 0.30 -0.75 4.49 4.26 1cmrA6 SER 18 HB2 0.02 0.25 -0.20 -0.04 3.95 3.98 1cmrA6 SER 18 HB3 0.01 -0.41 -0.19 -0.04 3.93 3.30 1cmrA6 LYS 19 H -0.06 0.22 0.14 -0.55 8.42 8.18 1cmrA6 LYS 19 HA -0.19 0.10 0.67 -0.75 4.32 4.14 1cmrA6 LYS 19 HB2 -0.04 -0.05 0.04 -0.04 1.87 1.78 1cmrA6 LYS 19 HB3 -0.09 0.04 0.09 -0.04 1.79 1.79 1cmrA6 LYS 19 HG2 -0.19 -0.00 -0.18 -0.04 1.46 1.06 1cmrA6 LYS 19 HG3 -0.14 0.00 -0.02 -0.04 1.46 1.26 1cmrA6 LYS 19 HD2 -0.40 0.01 0.02 -0.04 1.69 1.28 1cmrA6 LYS 19 HD3 -0.56 0.01 0.05 -0.04 1.68 1.14 1cmrA6 LYS 19 HE2 -1.19 -0.04 0.19 -0.04 2.99 1.91 1cmrA6 LYS 19 HE3 -0.49 0.07 0.13 -0.04 2.99 2.67 1cmrA6 GLY 20 H 0.29 0.27 0.19 -0.55 8.43 8.63 1cmrA6 GLY 20 HA2 -0.28 0.03 0.74 -0.51 4.01 3.98 1cmrA6 GLY 20 HA3 0.05 0.30 0.36 -0.51 4.01 4.21 1cmrA6 TRP 21 H -0.47 0.27 0.32 -0.55 7.97 7.55 1cmrA6 TRP 21 HA 0.08 0.07 0.63 -0.75 4.62 4.64 1cmrA6 TRP 21 HB2 0.05 0.07 0.20 -0.04 3.23 3.51 1cmrA6 TRP 21 HB3 0.11 0.06 0.07 -0.04 3.23 3.42 1cmrA6 TRP 21 HD1 0.04 0.10 -0.34 -0.04 7.22 6.97 1cmrA6 TRP 21 HE1 0.03 0.02 -0.10 -0.04 10.20 10.11 1cmrA6 TRP 21 HE3 0.09 0.03 -0.29 -0.04 7.59 7.38 1cmrA6 TRP 21 HZ2 0.03 0.02 -0.06 -0.04 7.44 7.39 1cmrA6 TRP 21 HZ3 0.03 -0.01 -0.12 -0.04 7.13 6.99 1cmrA6 TRP 21 HH2 0.02 0.01 -0.07 -0.04 7.19 7.11 1cmrA6 CYS 22 H 0.25 0.36 0.21 -0.55 8.50 8.76 1cmrA6 CYS 22 HA -0.05 0.13 0.80 -0.75 4.58 4.70 1cmrA6 CYS 22 HB2 -0.11 -0.21 -0.36 -0.04 2.97 2.25 1cmrA6 CYS 22 HB3 -0.13 0.25 -0.18 -0.04 2.97 2.87 1cmrA6 ASP 23 H 0.01 0.31 0.24 -0.55 8.40 8.42 1cmrA6 ASP 23 HA 0.22 0.20 0.73 -0.75 4.63 5.03 1cmrA6 ASP 23 HB2 0.07 -0.01 0.01 -0.04 2.71 2.74 1cmrA6 ASP 23 HB3 0.11 0.03 0.05 -0.04 2.70 2.85 1cmrA6 HIS 24 H -0.11 0.11 0.06 -0.55 8.41 7.93 1cmrA6 HIS 24 HA 0.02 0.11 0.24 -0.75 4.63 4.24 1cmrA6 HIS 24 HB2 0.03 0.14 0.05 -0.04 3.26 3.44 1cmrA6 HIS 24 HB3 0.02 0.02 0.15 -0.04 3.20 3.34 1cmrA6 HIS 24 HD2 0.01 0.06 0.04 -0.04 6.97 7.03 1cmrA6 HIS 24 HE1 0.03 0.03 -0.10 -0.04 7.75 7.67 1cmrA6 ARG 25 H 0.05 -0.06 -0.30 -0.55 8.46 7.60 1cmrA6 ARG 25 HA 0.04 0.18 0.71 -0.75 4.34 4.52 1cmrA6 ARG 25 HB2 0.03 -0.05 -0.08 -0.04 1.90 1.77 1cmrA6 ARG 25 HB3 0.03 0.01 0.04 -0.04 1.80 1.83 1cmrA6 ARG 25 HG2 0.05 0.05 -0.08 -0.04 1.67 1.64 1cmrA6 ARG 25 HG3 0.07 0.09 -0.20 -0.04 1.67 1.58 1cmrA6 ARG 25 HD2 0.04 -0.03 -0.05 -0.04 3.22 3.14 1cmrA6 ARG 25 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 1cmrA6 GLY 26 H -0.01 0.05 0.16 -0.55 8.43 8.09 1cmrA6 GLY 26 HA2 -0.03 0.13 0.25 -0.51 4.01 3.84 1cmrA6 GLY 26 HA3 -0.02 0.12 0.41 -0.51 4.01 4.00 1cmrA6 CYS 27 H -0.05 0.20 0.15 -0.55 8.50 8.25 1cmrA6 CYS 27 HA -0.09 0.13 0.89 -0.75 4.58 4.75 1cmrA6 CYS 27 HB2 -0.06 0.00 0.03 -0.04 2.97 2.91 1cmrA6 CYS 27 HB3 -0.07 0.09 0.04 -0.04 2.97 2.98 1cmrA6 ILE 28 H -0.24 0.40 0.36 -0.55 8.25 8.22 1cmrA6 ILE 28 HA -0.24 0.14 0.79 -0.75 4.18 4.11 1cmrA6 ILE 28 HB -1.13 -0.17 0.19 -0.04 1.89 0.73 1cmrA6 ILE 28 HG12 -0.22 -0.08 -0.25 -0.04 1.49 0.90 1cmrA6 ILE 28 HG13 -0.43 -0.00 -0.14 -0.04 1.21 0.60 1cmrA6 ILE 28 HG23 -0.84 0.01 -0.09 -0.04 0.93 -0.03 1cmrA6 ILE 28 HD13 -0.07 0.03 -0.07 -0.04 0.88 0.73 1cmrA6 CYS 29 H -0.19 0.25 0.17 -0.55 8.50 8.18 1cmrA6 CYS 29 HA -0.14 0.18 0.96 -0.75 4.58 4.83 1cmrA6 CYS 29 HB2 -0.05 0.00 0.13 -0.04 2.97 3.01 1cmrA6 CYS 29 HB3 -0.02 0.10 0.06 -0.04 2.97 3.07 1cmrA6 GLU 30 H -0.14 0.52 0.32 -0.55 8.60 8.76 1cmrA6 GLU 30 HA -0.07 0.14 0.73 -0.75 4.29 4.34 1cmrA6 GLU 30 HB2 -0.05 0.07 0.09 -0.04 2.09 2.16 1cmrA6 GLU 30 HB3 -0.00 -0.14 0.13 -0.04 1.99 1.94 1cmrA6 GLU 30 HG2 0.15 0.00 -0.03 -0.04 2.34 2.41 1cmrA6 GLU 30 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 1cmrA6 SER 31 H -0.01 0.10 0.06 -0.55 8.46 8.05 1cmrA6 SER 31 HA -0.02 0.40 0.58 -0.75 4.49 4.70 1cmrA6 SER 31 HB2 -0.02 0.05 0.02 -0.04 3.95 3.96 1cmrA6 SER 31 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.96