============================================================================= 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 4.578 3.627 -0.975 -99.200 -91.000 TRP6 8 1.020 6.327 5.193 -1.230 -99.200 -91.000 HIS 15 0.900 0.602 -10.956 -2.328 -99.200 -91.000 TRP 21 1.040 -4.172 4.047 -4.524 -99.200 -91.000 TRP6 21 1.020 -3.200 2.676 -6.191 -99.200 -91.000 HIS 24 0.900 -7.094 8.841 3.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmrA9 CYS 1 HA -0.07 -0.02 0.11 -0.75 4.58 3.85 1cmrA9 CYS 1 HB2 -0.14 -0.05 -0.07 -0.04 2.97 2.67 1cmrA9 CYS 1 HB3 -0.10 0.06 -0.15 -0.04 2.97 2.74 1cmrA9 THR 2 H -0.10 -0.19 0.16 -0.55 8.28 7.60 1cmrA9 THR 2 HA 0.09 0.19 0.69 -0.75 4.39 4.61 1cmrA9 THR 2 HB 0.01 0.12 -0.16 -0.04 4.32 4.26 1cmrA9 THR 2 HG23 -0.03 -0.02 -0.05 -0.04 1.22 1.07 1cmrA9 THR 3 H -0.10 -0.04 0.22 -0.55 8.28 7.82 1cmrA9 THR 3 HA -0.02 0.27 0.77 -0.75 4.39 4.66 1cmrA9 THR 3 HB -0.13 -0.12 0.18 -0.04 4.32 4.21 1cmrA9 THR 3 HG23 -0.03 0.06 -0.09 -0.04 1.22 1.12 1cmrA9 SER 4 H -0.07 0.27 0.21 -0.55 8.46 8.32 1cmrA9 SER 4 HA 0.02 -0.01 0.57 -0.75 4.49 4.32 1cmrA9 SER 4 HB2 0.26 0.17 0.22 -0.04 3.95 4.56 1cmrA9 SER 4 HB3 0.15 0.01 0.21 -0.04 3.93 4.26 1cmrA9 LYS 5 H -0.41 0.07 -0.07 -0.55 8.42 7.44 1cmrA9 LYS 5 HA -2.21 0.17 0.49 -0.75 4.32 2.01 1cmrA9 LYS 5 HB2 -0.88 0.01 0.08 -0.04 1.87 1.03 1cmrA9 LYS 5 HB3 -0.45 0.00 0.03 -0.04 1.79 1.33 1cmrA9 LYS 5 HG2 -0.41 0.05 0.04 -0.04 1.46 1.10 1cmrA9 LYS 5 HG3 -1.27 0.02 0.10 -0.04 1.46 0.26 1cmrA9 LYS 5 HD2 -0.35 -0.01 0.02 -0.04 1.69 1.31 1cmrA9 LYS 5 HD3 -0.22 0.00 0.00 -0.04 1.68 1.42 1cmrA9 LYS 5 HE2 0.08 0.00 0.02 -0.04 2.99 3.05 1cmrA9 LYS 5 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 1cmrA9 GLU 6 H -0.28 0.07 -0.51 -0.55 8.60 7.34 1cmrA9 GLU 6 HA -0.12 0.23 0.62 -0.75 4.29 4.27 1cmrA9 GLU 6 HB2 -0.12 -0.05 0.05 -0.04 2.09 1.92 1cmrA9 GLU 6 HB3 -0.12 -0.02 0.09 -0.04 1.99 1.91 1cmrA9 GLU 6 HG2 -0.06 -0.04 0.03 -0.04 2.34 2.23 1cmrA9 GLU 6 HG3 -0.06 0.09 0.07 -0.04 2.34 2.40 1cmrA9 CYS 7 H -0.19 0.13 -0.60 -0.55 8.50 7.29 1cmrA9 CYS 7 HA -0.01 0.17 0.50 -0.75 4.58 4.48 1cmrA9 CYS 7 HB2 0.01 0.14 -0.27 -0.04 2.97 2.82 1cmrA9 CYS 7 HB3 -0.01 -0.15 -0.02 -0.04 2.97 2.75 1cmrA9 TRP 8 H 0.05 0.28 -0.51 -0.55 7.97 7.23 1cmrA9 TRP 8 HA -0.00 -0.02 0.80 -0.75 4.62 4.64 1cmrA9 TRP 8 HB2 0.01 0.14 0.09 -0.04 3.23 3.43 1cmrA9 TRP 8 HB3 0.01 -0.00 0.05 -0.04 3.23 3.25 1cmrA9 TRP 8 HD1 0.04 0.03 -0.13 -0.04 7.22 7.12 1cmrA9 TRP 8 HE1 0.10 0.08 0.00 -0.04 10.20 10.35 1cmrA9 TRP 8 HE3 0.02 0.04 0.04 -0.04 7.59 7.64 1cmrA9 TRP 8 HZ2 0.05 -0.01 -0.03 -0.04 7.44 7.41 1cmrA9 TRP 8 HZ3 0.02 0.02 0.02 -0.04 7.13 7.15 1cmrA9 TRP 8 HH2 0.03 0.01 0.01 -0.04 7.19 7.19 1cmrA9 SER 9 H 0.15 0.03 0.05 -0.55 8.46 8.15 1cmrA9 SER 9 HA 0.05 -0.06 0.15 -0.75 4.49 3.89 1cmrA9 SER 9 HB2 0.10 -0.01 -0.11 -0.04 3.95 3.89 1cmrA9 SER 9 HB3 0.07 0.18 0.29 -0.04 3.93 4.42 1cmrA9 VAL 10 H 0.04 -0.14 -0.04 -0.55 8.24 7.55 1cmrA9 VAL 10 HA -0.01 0.34 0.67 -0.75 4.13 4.37 1cmrA9 VAL 10 HB 0.02 0.10 -0.35 -0.04 2.12 1.85 1cmrA9 VAL 10 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1cmrA9 VAL 10 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.77 1cmrA9 CYS 11 H -0.00 0.09 0.07 -0.55 8.50 8.11 1cmrA9 CYS 11 HA -0.13 0.26 0.71 -0.75 4.58 4.66 1cmrA9 CYS 11 HB2 0.02 -0.06 0.01 -0.04 2.97 2.90 1cmrA9 CYS 11 HB3 0.13 0.08 0.13 -0.04 2.97 3.27 1cmrA9 GLN 12 H -0.00 -0.03 -0.09 -0.55 8.47 7.80 1cmrA9 GLN 12 HA 0.02 0.05 0.27 -0.75 4.36 3.95 1cmrA9 GLN 12 HB2 0.00 0.31 0.09 -0.04 2.15 2.51 1cmrA9 GLN 12 HB3 0.01 -0.16 -0.18 -0.04 2.02 1.65 1cmrA9 GLN 12 HG2 0.01 -0.06 0.02 -0.04 2.40 2.33 1cmrA9 GLN 12 HG3 0.03 -0.23 0.05 -0.04 2.39 2.20 1cmrA9 GLN 12 HE21 0.06 -0.48 0.17 -0.04 6.97 6.68 1cmrA9 GLN 12 HE22 -0.10 0.12 0.11 -0.04 7.69 7.78 1cmrA9 ARG 13 H -0.04 -0.10 -0.53 -0.55 8.46 7.23 1cmrA9 ARG 13 HA -0.02 0.23 0.50 -0.75 4.34 4.30 1cmrA9 ARG 13 HB2 -0.00 -0.04 -0.28 -0.04 1.90 1.54 1cmrA9 ARG 13 HB3 -0.03 0.13 -0.27 -0.04 1.80 1.58 1cmrA9 ARG 13 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.59 1cmrA9 ARG 13 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.64 1cmrA9 ARG 13 HD2 0.00 0.04 0.01 -0.04 3.22 3.23 1cmrA9 ARG 13 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.18 1cmrA9 LEU 14 H -0.12 -0.33 -0.46 -0.55 8.37 6.91 1cmrA9 LEU 14 HA -0.14 0.22 0.68 -0.75 4.35 4.36 1cmrA9 LEU 14 HB2 -0.55 -0.13 0.08 -0.04 1.64 1.00 1cmrA9 LEU 14 HB3 -0.43 0.04 -0.02 -0.04 1.64 1.19 1cmrA9 LEU 14 HG -0.13 0.08 -0.04 -0.04 1.64 1.51 1cmrA9 LEU 14 HD13 -0.14 -0.03 0.01 -0.04 0.93 0.73 1cmrA9 LEU 14 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.74 1cmrA9 HIS 15 H -0.17 0.03 -0.26 -0.55 8.41 7.47 1cmrA9 HIS 15 HA -0.01 0.19 0.66 -0.75 4.63 4.71 1cmrA9 HIS 15 HB2 -0.01 -0.01 0.26 -0.04 3.26 3.46 1cmrA9 HIS 15 HB3 -0.01 0.02 0.10 -0.04 3.20 3.26 1cmrA9 HIS 15 HD2 -0.02 -0.05 0.09 -0.04 6.97 6.93 1cmrA9 HIS 15 HE1 -0.01 0.03 -0.04 -0.04 7.75 7.68 1cmrA9 ASN 16 H 0.12 0.08 0.09 -0.55 8.53 8.27 1cmrA9 ASN 16 HA 0.02 0.18 0.49 -0.75 4.76 4.70 1cmrA9 ASN 16 HB2 0.03 0.13 -0.19 -0.04 2.88 2.81 1cmrA9 ASN 16 HB3 0.02 -0.07 0.04 -0.04 2.79 2.74 1cmrA9 ASN 16 HD21 0.01 0.11 0.09 -0.04 7.03 7.21 1cmrA9 ASN 16 HD22 0.00 -0.03 0.01 -0.04 7.74 7.69 1cmrA9 THR 17 H 0.03 0.25 0.23 -0.55 8.28 8.24 1cmrA9 THR 17 HA -0.01 0.13 0.90 -0.75 4.39 4.66 1cmrA9 THR 17 HB -0.02 0.01 0.02 -0.04 4.32 4.29 1cmrA9 THR 17 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 1cmrA9 SER 18 H -0.03 0.37 0.20 -0.55 8.46 8.46 1cmrA9 SER 18 HA 0.00 -0.05 0.59 -0.75 4.49 4.28 1cmrA9 SER 18 HB2 0.05 0.22 -0.41 -0.04 3.95 3.78 1cmrA9 SER 18 HB3 0.02 -0.21 -0.23 -0.04 3.93 3.46 1cmrA9 LYS 19 H 0.01 0.13 0.16 -0.55 8.42 8.16 1cmrA9 LYS 19 HA -0.05 0.15 0.84 -0.75 4.32 4.51 1cmrA9 LYS 19 HB2 0.01 0.04 0.02 -0.04 1.87 1.90 1cmrA9 LYS 19 HB3 0.16 -0.03 0.10 -0.04 1.79 1.98 1cmrA9 LYS 19 HG2 0.19 0.02 -0.03 -0.04 1.46 1.59 1cmrA9 LYS 19 HG3 0.48 0.02 -0.21 -0.04 1.46 1.71 1cmrA9 LYS 19 HD2 -0.02 -0.02 0.14 -0.04 1.69 1.74 1cmrA9 LYS 19 HD3 -0.14 0.00 0.05 -0.04 1.68 1.55 1cmrA9 LYS 19 HE2 0.22 -0.01 0.01 -0.04 2.99 3.17 1cmrA9 LYS 19 HE3 0.16 -0.01 -0.02 -0.04 2.99 3.08 1cmrA9 GLY 20 H 0.28 0.27 0.21 -0.55 8.43 8.64 1cmrA9 GLY 20 HA2 -0.28 0.41 1.04 -0.51 4.01 4.67 1cmrA9 GLY 20 HA3 0.06 0.18 0.36 -0.51 4.01 4.10 1cmrA9 TRP 21 H -0.55 0.26 0.38 -0.55 7.97 7.51 1cmrA9 TRP 21 HA 0.05 0.08 0.70 -0.75 4.62 4.71 1cmrA9 TRP 21 HB2 0.05 -0.00 0.12 -0.04 3.23 3.35 1cmrA9 TRP 21 HB3 0.11 0.07 0.01 -0.04 3.23 3.38 1cmrA9 TRP 21 HD1 0.03 0.06 -0.33 -0.04 7.22 6.94 1cmrA9 TRP 21 HE1 0.03 0.02 -0.09 -0.04 10.20 10.11 1cmrA9 TRP 21 HE3 0.10 -0.02 -0.34 -0.04 7.59 7.28 1cmrA9 TRP 21 HZ2 0.03 0.02 -0.06 -0.04 7.44 7.38 1cmrA9 TRP 21 HZ3 0.04 -0.02 -0.10 -0.04 7.13 7.00 1cmrA9 TRP 21 HH2 0.02 0.01 -0.05 -0.04 7.19 7.14 1cmrA9 CYS 22 H 0.20 0.16 0.07 -0.55 8.50 8.38 1cmrA9 CYS 22 HA -0.08 0.21 0.78 -0.75 4.58 4.73 1cmrA9 CYS 22 HB2 -0.13 0.11 -0.22 -0.04 2.97 2.69 1cmrA9 CYS 22 HB3 -0.13 -0.05 -0.23 -0.04 2.97 2.52 1cmrA9 ASP 23 H -0.01 0.35 0.26 -0.55 8.40 8.46 1cmrA9 ASP 23 HA 0.21 0.19 0.71 -0.75 4.63 4.98 1cmrA9 ASP 23 HB2 0.06 -0.01 0.02 -0.04 2.71 2.74 1cmrA9 ASP 23 HB3 0.11 0.05 0.05 -0.04 2.70 2.86 1cmrA9 HIS 24 H -0.11 0.07 0.05 -0.55 8.41 7.87 1cmrA9 HIS 24 HA 0.01 0.10 0.21 -0.75 4.63 4.19 1cmrA9 HIS 24 HB2 0.02 0.15 0.07 -0.04 3.26 3.47 1cmrA9 HIS 24 HB3 0.01 0.04 0.15 -0.04 3.20 3.36 1cmrA9 HIS 24 HD2 0.00 0.10 -0.00 -0.04 6.97 7.03 1cmrA9 HIS 24 HE1 0.03 -0.02 -0.13 -0.04 7.75 7.58 1cmrA9 ARG 25 H 0.03 -0.06 -0.17 -0.55 8.46 7.71 1cmrA9 ARG 25 HA 0.03 0.20 0.69 -0.75 4.34 4.50 1cmrA9 ARG 25 HB2 0.02 0.01 0.07 -0.04 1.90 1.95 1cmrA9 ARG 25 HB3 0.04 0.06 -0.05 -0.04 1.80 1.80 1cmrA9 ARG 25 HG2 0.04 -0.09 -0.16 -0.04 1.67 1.42 1cmrA9 ARG 25 HG3 0.00 0.00 -0.27 -0.04 1.67 1.37 1cmrA9 ARG 25 HD2 0.04 0.04 -0.07 -0.04 3.22 3.19 1cmrA9 ARG 25 HD3 0.03 -0.03 -0.09 -0.04 3.22 3.10 1cmrA9 GLY 26 H -0.03 0.00 0.18 -0.55 8.43 8.03 1cmrA9 GLY 26 HA2 -0.05 0.13 0.26 -0.51 4.01 3.84 1cmrA9 GLY 26 HA3 -0.04 0.16 0.51 -0.51 4.01 4.13 1cmrA9 CYS 27 H -0.08 0.21 0.17 -0.55 8.50 8.25 1cmrA9 CYS 27 HA -0.15 0.24 0.88 -0.75 4.58 4.79 1cmrA9 CYS 27 HB2 -0.09 -0.00 0.02 -0.04 2.97 2.86 1cmrA9 CYS 27 HB3 -0.12 -0.02 0.02 -0.04 2.97 2.81 1cmrA9 ILE 28 H -0.46 0.37 0.31 -0.55 8.25 7.92 1cmrA9 ILE 28 HA -0.30 0.15 0.76 -0.75 4.18 4.04 1cmrA9 ILE 28 HB -1.86 -0.09 0.19 -0.04 1.89 0.10 1cmrA9 ILE 28 HG12 -0.29 -0.05 -0.21 -0.04 1.49 0.90 1cmrA9 ILE 28 HG13 -0.21 0.00 -0.11 -0.04 1.21 0.85 1cmrA9 ILE 28 HG23 -0.42 0.01 -0.13 -0.04 0.93 0.34 1cmrA9 ILE 28 HD13 -0.04 0.03 -0.11 -0.04 0.88 0.71 1cmrA9 CYS 29 H -0.19 0.28 0.12 -0.55 8.50 8.16 1cmrA9 CYS 29 HA -0.18 0.11 0.75 -0.75 4.58 4.51 1cmrA9 CYS 29 HB2 -0.04 0.10 0.17 -0.04 2.97 3.15 1cmrA9 CYS 29 HB3 -0.01 -0.06 0.04 -0.04 2.97 2.91 1cmrA9 GLU 30 H -0.13 0.36 0.25 -0.55 8.60 8.53 1cmrA9 GLU 30 HA -0.02 0.22 0.79 -0.75 4.29 4.53 1cmrA9 GLU 30 HB2 0.13 0.01 0.09 -0.04 2.09 2.27 1cmrA9 GLU 30 HB3 0.10 0.04 0.18 -0.04 1.99 2.27 1cmrA9 GLU 30 HG2 -0.20 -0.04 -0.28 -0.04 2.34 1.78 1cmrA9 GLU 30 HG3 0.32 0.01 -0.05 -0.04 2.34 2.59 1cmrA9 SER 31 H -0.02 0.01 -0.10 -0.55 8.46 7.80 1cmrA9 SER 31 HA 0.01 0.05 0.35 -0.75 4.49 4.15 1cmrA9 SER 31 HB2 -0.05 -0.02 -0.09 -0.04 3.95 3.75 1cmrA9 SER 31 HB3 -0.03 0.12 -0.02 -0.04 3.93 3.97