============================================================================= 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 4.033 3.851 -2.018 -99.200 -91.000 TRP6 8 1.020 5.836 5.321 -2.424 -99.200 -91.000 HIS 15 0.900 -0.372 -10.706 0.349 -99.200 -91.000 TRP 21 1.040 -4.657 4.577 -4.796 -99.200 -91.000 TRP6 21 1.020 -3.620 3.580 -6.677 -99.200 -91.000 HIS 24 0.900 -11.212 8.766 3.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmrA4 CYS 1 HA -0.04 -0.04 0.10 -0.75 4.58 3.84 1cmrA4 CYS 1 HB2 -0.05 -0.06 -0.01 -0.04 2.97 2.81 1cmrA4 CYS 1 HB3 -0.03 -0.03 -0.11 -0.04 2.97 2.76 1cmrA4 THR 2 H -0.06 -0.13 0.11 -0.55 8.28 7.65 1cmrA4 THR 2 HA -0.04 0.22 0.72 -0.75 4.39 4.53 1cmrA4 THR 2 HB -0.05 -0.00 -0.00 -0.04 4.32 4.22 1cmrA4 THR 2 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.12 1cmrA4 THR 3 H -0.09 -0.03 0.14 -0.55 8.28 7.76 1cmrA4 THR 3 HA -0.05 0.28 0.65 -0.75 4.39 4.53 1cmrA4 THR 3 HB -0.09 -0.12 0.22 -0.04 4.32 4.30 1cmrA4 THR 3 HG23 -0.06 0.06 -0.11 -0.04 1.22 1.07 1cmrA4 SER 4 H -0.04 0.26 0.19 -0.55 8.46 8.32 1cmrA4 SER 4 HA 0.09 -0.03 0.56 -0.75 4.49 4.35 1cmrA4 SER 4 HB2 0.31 0.16 0.21 -0.04 3.95 4.60 1cmrA4 SER 4 HB3 0.16 0.02 0.24 -0.04 3.93 4.31 1cmrA4 LYS 5 H -0.35 0.10 -0.13 -0.55 8.42 7.47 1cmrA4 LYS 5 HA -2.38 0.17 0.40 -0.75 4.32 1.77 1cmrA4 LYS 5 HB2 -0.50 0.01 0.01 -0.04 1.87 1.35 1cmrA4 LYS 5 HB3 -1.03 0.08 0.12 -0.04 1.79 0.93 1cmrA4 LYS 5 HG2 -1.22 0.06 -0.01 -0.04 1.46 0.25 1cmrA4 LYS 5 HG3 -0.43 -0.12 0.04 -0.04 1.46 0.92 1cmrA4 LYS 5 HD2 -0.19 0.02 0.01 -0.04 1.69 1.50 1cmrA4 LYS 5 HD3 -0.27 0.01 0.01 -0.04 1.68 1.39 1cmrA4 LYS 5 HE2 -0.40 0.01 0.02 -0.04 2.99 2.57 1cmrA4 LYS 5 HE3 -0.31 0.01 0.01 -0.04 2.99 2.66 1cmrA4 GLU 6 H -0.24 0.18 -0.53 -0.55 8.60 7.46 1cmrA4 GLU 6 HA -0.11 0.23 0.69 -0.75 4.29 4.34 1cmrA4 GLU 6 HB2 -0.12 -0.09 0.02 -0.04 2.09 1.87 1cmrA4 GLU 6 HB3 -0.08 0.07 0.06 -0.04 1.99 2.00 1cmrA4 GLU 6 HG2 -0.05 -0.01 -0.01 -0.04 2.34 2.23 1cmrA4 GLU 6 HG3 -0.04 0.10 0.06 -0.04 2.34 2.41 1cmrA4 CYS 7 H -0.09 0.19 -0.33 -0.55 8.50 7.72 1cmrA4 CYS 7 HA 0.02 0.15 0.57 -0.75 4.58 4.57 1cmrA4 CYS 7 HB2 0.10 0.08 -0.16 -0.04 2.97 2.94 1cmrA4 CYS 7 HB3 -0.01 0.19 0.16 -0.04 2.97 3.27 1cmrA4 TRP 8 H 0.15 0.04 -0.53 -0.55 7.97 7.09 1cmrA4 TRP 8 HA -0.01 0.23 0.66 -0.75 4.62 4.74 1cmrA4 TRP 8 HB2 0.01 0.12 -0.06 -0.04 3.23 3.25 1cmrA4 TRP 8 HB3 0.01 0.03 -0.00 -0.04 3.23 3.22 1cmrA4 TRP 8 HD1 0.03 -0.02 -0.24 -0.04 7.22 6.94 1cmrA4 TRP 8 HE1 0.11 0.13 -0.02 -0.04 10.20 10.38 1cmrA4 TRP 8 HE3 0.02 0.05 -0.01 -0.04 7.59 7.61 1cmrA4 TRP 8 HZ2 0.05 -0.01 -0.02 -0.04 7.44 7.43 1cmrA4 TRP 8 HZ3 0.02 0.02 0.00 -0.04 7.13 7.14 1cmrA4 TRP 8 HH2 0.03 0.01 0.00 -0.04 7.19 7.19 1cmrA4 SER 9 H 0.12 0.07 -0.43 -0.55 8.46 7.67 1cmrA4 SER 9 HA 0.07 0.10 0.65 -0.75 4.49 4.55 1cmrA4 SER 9 HB2 0.03 0.03 0.09 -0.04 3.95 4.07 1cmrA4 SER 9 HB3 0.09 0.06 -0.07 -0.04 3.93 3.97 1cmrA4 VAL 10 H 0.04 -0.01 -0.21 -0.55 8.24 7.51 1cmrA4 VAL 10 HA -0.02 0.24 0.75 -0.75 4.13 4.36 1cmrA4 VAL 10 HB 0.00 0.18 -0.15 -0.04 2.12 2.11 1cmrA4 VAL 10 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 1cmrA4 VAL 10 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 1cmrA4 CYS 11 H 0.01 0.26 0.01 -0.55 8.50 8.24 1cmrA4 CYS 11 HA -0.08 0.14 0.68 -0.75 4.58 4.56 1cmrA4 CYS 11 HB2 0.04 0.13 -0.01 -0.04 2.97 3.09 1cmrA4 CYS 11 HB3 0.18 -0.03 0.11 -0.04 2.97 3.18 1cmrA4 GLN 12 H 0.01 -0.14 -0.16 -0.55 8.47 7.63 1cmrA4 GLN 12 HA 0.02 0.15 0.64 -0.75 4.36 4.41 1cmrA4 GLN 12 HB2 0.03 0.25 0.08 -0.04 2.15 2.46 1cmrA4 GLN 12 HB3 0.04 -0.17 0.10 -0.04 2.02 1.95 1cmrA4 GLN 12 HG2 0.02 -0.05 -0.11 -0.04 2.40 2.22 1cmrA4 GLN 12 HG3 0.01 0.13 0.13 -0.04 2.39 2.63 1cmrA4 GLN 12 HE21 0.05 -0.08 -0.03 -0.04 6.97 6.87 1cmrA4 GLN 12 HE22 0.08 -0.06 -0.03 -0.04 7.69 7.65 1cmrA4 ARG 13 H -0.02 -0.14 -0.30 -0.55 8.46 7.45 1cmrA4 ARG 13 HA -0.02 0.18 0.44 -0.75 4.34 4.18 1cmrA4 ARG 13 HB2 -0.03 0.06 -0.19 -0.04 1.90 1.69 1cmrA4 ARG 13 HB3 -0.02 0.04 0.00 -0.04 1.80 1.78 1cmrA4 ARG 13 HG2 0.01 -0.23 -0.19 -0.04 1.67 1.22 1cmrA4 ARG 13 HG3 -0.00 0.12 -0.12 -0.04 1.67 1.63 1cmrA4 ARG 13 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1cmrA4 ARG 13 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.17 1cmrA4 LEU 14 H -0.13 -0.22 -0.48 -0.55 8.37 6.99 1cmrA4 LEU 14 HA -0.15 0.18 0.76 -0.75 4.35 4.38 1cmrA4 LEU 14 HB2 -0.57 -0.11 0.14 -0.04 1.64 1.05 1cmrA4 LEU 14 HB3 -0.58 -0.01 -0.02 -0.04 1.64 0.98 1cmrA4 LEU 14 HG -0.14 0.04 -0.10 -0.04 1.64 1.41 1cmrA4 LEU 14 HD13 -0.12 -0.02 -0.00 -0.04 0.93 0.74 1cmrA4 LEU 14 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.76 1cmrA4 HIS 15 H -0.20 -0.07 -0.25 -0.55 8.41 7.34 1cmrA4 HIS 15 HA -0.01 0.17 0.65 -0.75 4.63 4.69 1cmrA4 HIS 15 HB2 -0.01 0.04 0.23 -0.04 3.26 3.48 1cmrA4 HIS 15 HB3 -0.01 0.01 0.09 -0.04 3.20 3.25 1cmrA4 HIS 15 HD2 -0.02 -0.04 0.04 -0.04 6.97 6.91 1cmrA4 HIS 15 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 1cmrA4 ASN 16 H 0.12 0.07 0.13 -0.55 8.53 8.30 1cmrA4 ASN 16 HA 0.03 0.19 0.66 -0.75 4.76 4.89 1cmrA4 ASN 16 HB2 0.04 0.07 -0.33 -0.04 2.88 2.62 1cmrA4 ASN 16 HB3 0.03 -0.07 0.05 -0.04 2.79 2.75 1cmrA4 ASN 16 HD21 0.01 0.16 0.13 -0.04 7.03 7.30 1cmrA4 ASN 16 HD22 0.01 -0.06 0.05 -0.04 7.74 7.69 1cmrA4 THR 17 H 0.04 0.29 0.20 -0.55 8.28 8.26 1cmrA4 THR 17 HA -0.00 0.19 0.82 -0.75 4.39 4.63 1cmrA4 THR 17 HB -0.01 0.00 -0.13 -0.04 4.32 4.14 1cmrA4 THR 17 HG23 0.01 -0.03 -0.19 -0.04 1.22 0.97 1cmrA4 SER 18 H -0.03 0.31 0.29 -0.55 8.46 8.48 1cmrA4 SER 18 HA -0.03 0.17 0.80 -0.75 4.49 4.67 1cmrA4 SER 18 HB2 -0.08 -0.12 0.21 -0.04 3.95 3.92 1cmrA4 SER 18 HB3 -0.13 -0.03 0.14 -0.04 3.93 3.87 1cmrA4 LYS 19 H -0.13 0.00 0.17 -0.55 8.42 7.90 1cmrA4 LYS 19 HA -0.27 0.08 0.40 -0.75 4.32 3.77 1cmrA4 LYS 19 HB2 -0.14 -0.05 0.08 -0.04 1.87 1.72 1cmrA4 LYS 19 HB3 -0.35 -0.02 0.20 -0.04 1.79 1.58 1cmrA4 LYS 19 HG2 -0.34 -0.03 0.08 -0.04 1.46 1.13 1cmrA4 LYS 19 HG3 -0.43 0.01 0.05 -0.04 1.46 1.05 1cmrA4 LYS 19 HD2 -2.36 0.00 0.04 -0.04 1.69 -0.66 1cmrA4 LYS 19 HD3 -1.01 0.04 -0.04 -0.04 1.68 0.64 1cmrA4 LYS 19 HE2 -0.74 -0.01 0.01 -0.04 2.99 2.22 1cmrA4 LYS 19 HE3 -1.18 0.01 -0.00 -0.04 2.99 1.77 1cmrA4 GLY 20 H 0.19 0.30 0.23 -0.55 8.43 8.60 1cmrA4 GLY 20 HA2 -0.37 -0.09 0.38 -0.51 4.01 3.41 1cmrA4 GLY 20 HA3 0.02 0.37 0.41 -0.51 4.01 4.29 1cmrA4 TRP 21 H -0.48 0.38 0.36 -0.55 7.97 7.68 1cmrA4 TRP 21 HA 0.11 0.05 0.56 -0.75 4.62 4.59 1cmrA4 TRP 21 HB2 0.05 0.00 0.14 -0.04 3.23 3.38 1cmrA4 TRP 21 HB3 0.12 0.09 0.14 -0.04 3.23 3.54 1cmrA4 TRP 21 HD1 0.03 0.04 -0.28 -0.04 7.22 6.97 1cmrA4 TRP 21 HE1 0.03 0.01 -0.07 -0.04 10.20 10.13 1cmrA4 TRP 21 HE3 0.09 0.10 -0.32 -0.04 7.59 7.42 1cmrA4 TRP 21 HZ2 0.02 0.03 -0.05 -0.04 7.44 7.39 1cmrA4 TRP 21 HZ3 0.01 -0.00 -0.11 -0.04 7.13 6.99 1cmrA4 TRP 21 HH2 0.01 0.01 -0.07 -0.04 7.19 7.11 1cmrA4 CYS 22 H 0.21 0.12 0.14 -0.55 8.50 8.42 1cmrA4 CYS 22 HA 0.00 0.16 0.97 -0.75 4.58 4.97 1cmrA4 CYS 22 HB2 -0.00 -0.00 -0.17 -0.04 2.97 2.75 1cmrA4 CYS 22 HB3 -0.01 -0.07 -0.14 -0.04 2.97 2.71 1cmrA4 ASP 23 H 0.02 0.37 0.30 -0.55 8.40 8.54 1cmrA4 ASP 23 HA 0.00 0.16 0.72 -0.75 4.63 4.76 1cmrA4 ASP 23 HB2 0.08 0.03 0.08 -0.04 2.71 2.86 1cmrA4 ASP 23 HB3 0.13 -0.05 0.14 -0.04 2.70 2.87 1cmrA4 HIS 24 H 0.18 0.15 0.11 -0.55 8.41 8.31 1cmrA4 HIS 24 HA 0.03 0.19 0.39 -0.75 4.63 4.48 1cmrA4 HIS 24 HB2 0.03 -0.02 0.08 -0.04 3.26 3.31 1cmrA4 HIS 24 HB3 0.02 0.05 0.15 -0.04 3.20 3.38 1cmrA4 HIS 24 HD2 0.02 0.04 -0.02 -0.04 6.97 6.96 1cmrA4 HIS 24 HE1 0.03 0.00 -0.00 -0.04 7.75 7.73 1cmrA4 ARG 25 H 0.05 -0.06 -0.49 -0.55 8.46 7.41 1cmrA4 ARG 25 HA 0.04 0.16 0.70 -0.75 4.34 4.49 1cmrA4 ARG 25 HB2 0.03 -0.04 -0.04 -0.04 1.90 1.80 1cmrA4 ARG 25 HB3 0.02 0.04 -0.04 -0.04 1.80 1.78 1cmrA4 ARG 25 HG2 0.08 -0.14 -0.09 -0.04 1.67 1.48 1cmrA4 ARG 25 HG3 0.05 0.01 -0.05 -0.04 1.67 1.64 1cmrA4 ARG 25 HD2 0.05 -0.01 -0.05 -0.04 3.22 3.16 1cmrA4 ARG 25 HD3 0.03 0.03 -0.02 -0.04 3.22 3.23 1cmrA4 GLY 26 H 0.00 0.13 0.00 -0.55 8.43 8.02 1cmrA4 GLY 26 HA2 -0.01 0.13 0.29 -0.51 4.01 3.91 1cmrA4 GLY 26 HA3 -0.01 0.07 0.38 -0.51 4.01 3.94 1cmrA4 CYS 27 H -0.03 0.18 0.13 -0.55 8.50 8.24 1cmrA4 CYS 27 HA -0.07 0.08 0.85 -0.75 4.58 4.69 1cmrA4 CYS 27 HB2 -0.04 -0.01 0.06 -0.04 2.97 2.94 1cmrA4 CYS 27 HB3 -0.06 0.13 -0.06 -0.04 2.97 2.93 1cmrA4 ILE 28 H -0.24 0.53 0.42 -0.55 8.25 8.41 1cmrA4 ILE 28 HA -0.24 0.10 0.73 -0.75 4.18 4.02 1cmrA4 ILE 28 HB -1.21 -0.17 0.24 -0.04 1.89 0.71 1cmrA4 ILE 28 HG12 -0.25 -0.01 0.03 -0.04 1.49 1.22 1cmrA4 ILE 28 HG13 -0.51 -0.03 -0.03 -0.04 1.21 0.61 1cmrA4 ILE 28 HG23 -0.80 0.00 -0.09 -0.04 0.93 0.01 1cmrA4 ILE 28 HD13 -0.07 0.02 -0.04 -0.04 0.88 0.74 1cmrA4 CYS 29 H -0.20 0.23 0.14 -0.55 8.50 8.12 1cmrA4 CYS 29 HA -0.12 0.35 0.94 -0.75 4.58 4.99 1cmrA4 CYS 29 HB2 -0.05 -0.01 0.11 -0.04 2.97 2.97 1cmrA4 CYS 29 HB3 -0.02 -0.00 -0.03 -0.04 2.97 2.87 1cmrA4 GLU 30 H -0.14 0.78 0.18 -0.55 8.60 8.89 1cmrA4 GLU 30 HA -0.08 0.12 0.77 -0.75 4.29 4.35 1cmrA4 GLU 30 HB2 -0.06 -0.02 -0.13 -0.04 2.09 1.83 1cmrA4 GLU 30 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.90 1cmrA4 GLU 30 HG2 -0.51 -0.04 -0.29 -0.04 2.34 1.46 1cmrA4 GLU 30 HG3 0.04 0.01 -0.12 -0.04 2.34 2.22 1cmrA4 SER 31 H -0.03 0.19 0.06 -0.55 8.46 8.14 1cmrA4 SER 31 HA -0.02 0.03 0.47 -0.75 4.49 4.21 1cmrA4 SER 31 HB2 -0.02 0.02 0.11 -0.04 3.95 4.02 1cmrA4 SER 31 HB3 -0.02 0.10 0.10 -0.04 3.93 4.07