============================================================================= 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 4.067 3.972 -2.044 -99.200 -91.000 TRP6 8 1.020 5.877 5.368 -2.640 -99.200 -91.000 HIS 15 0.900 -0.194 -11.017 0.279 -99.200 -91.000 TRP 21 1.040 -4.596 4.402 -4.521 -99.200 -91.000 TRP6 21 1.020 -3.639 3.350 -6.414 -99.200 -91.000 HIS 24 0.900 -12.363 7.618 0.802 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmrA3 CYS 1 HA -0.02 -0.10 0.13 -0.75 4.58 3.84 1cmrA3 CYS 1 HB2 -0.01 -0.00 -0.14 -0.04 2.97 2.77 1cmrA3 CYS 1 HB3 -0.01 -0.05 -0.13 -0.04 2.97 2.74 1cmrA3 THR 2 H -0.03 -0.06 0.08 -0.55 8.28 7.72 1cmrA3 THR 2 HA -0.02 0.22 0.72 -0.75 4.39 4.56 1cmrA3 THR 2 HB -0.03 0.01 -0.02 -0.04 4.32 4.23 1cmrA3 THR 2 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 1cmrA3 THR 3 H -0.05 -0.01 0.11 -0.55 8.28 7.79 1cmrA3 THR 3 HA -0.04 0.29 0.75 -0.75 4.39 4.63 1cmrA3 THR 3 HB -0.13 -0.13 0.13 -0.04 4.32 4.15 1cmrA3 THR 3 HG23 -0.06 0.05 -0.13 -0.04 1.22 1.04 1cmrA3 SER 4 H -0.07 0.25 0.17 -0.55 8.46 8.26 1cmrA3 SER 4 HA 0.10 -0.03 0.52 -0.75 4.49 4.32 1cmrA3 SER 4 HB2 0.08 0.07 0.18 -0.04 3.95 4.24 1cmrA3 SER 4 HB3 -0.04 0.03 0.12 -0.04 3.93 3.99 1cmrA3 LYS 5 H -0.38 0.12 -0.09 -0.55 8.42 7.51 1cmrA3 LYS 5 HA -1.59 0.15 0.44 -0.75 4.32 2.56 1cmrA3 LYS 5 HB2 -0.49 0.02 0.04 -0.04 1.87 1.40 1cmrA3 LYS 5 HB3 -0.80 0.08 0.14 -0.04 1.79 1.16 1cmrA3 LYS 5 HG2 -1.11 0.08 0.01 -0.04 1.46 0.40 1cmrA3 LYS 5 HG3 -2.33 0.04 -0.07 -0.04 1.46 -0.95 1cmrA3 LYS 5 HD2 -0.40 -0.22 0.06 -0.04 1.69 1.10 1cmrA3 LYS 5 HD3 -0.34 0.06 0.02 -0.04 1.68 1.38 1cmrA3 LYS 5 HE2 -0.13 0.02 -0.02 -0.04 2.99 2.81 1cmrA3 LYS 5 HE3 -0.11 0.02 0.02 -0.04 2.99 2.88 1cmrA3 GLU 6 H -0.17 0.16 -0.73 -0.55 8.60 7.31 1cmrA3 GLU 6 HA -0.06 0.22 0.67 -0.75 4.29 4.36 1cmrA3 GLU 6 HB2 -0.07 -0.15 0.01 -0.04 2.09 1.83 1cmrA3 GLU 6 HB3 -0.04 0.15 -0.02 -0.04 1.99 2.05 1cmrA3 GLU 6 HG2 -0.04 0.07 0.06 -0.04 2.34 2.40 1cmrA3 GLU 6 HG3 -0.03 -0.11 0.05 -0.04 2.34 2.20 1cmrA3 CYS 7 H -0.01 0.20 -0.26 -0.55 8.50 7.88 1cmrA3 CYS 7 HA 0.04 0.13 0.48 -0.75 4.58 4.48 1cmrA3 CYS 7 HB2 0.12 0.14 -0.16 -0.04 2.97 3.04 1cmrA3 CYS 7 HB3 0.00 0.07 0.21 -0.04 2.97 3.21 1cmrA3 TRP 8 H 0.22 0.11 -0.51 -0.55 7.97 7.24 1cmrA3 TRP 8 HA 0.00 0.01 0.52 -0.75 4.62 4.40 1cmrA3 TRP 8 HB2 0.01 0.05 -0.07 -0.04 3.23 3.19 1cmrA3 TRP 8 HB3 0.01 0.09 0.04 -0.04 3.23 3.34 1cmrA3 TRP 8 HD1 0.05 -0.10 -0.23 -0.04 7.22 6.89 1cmrA3 TRP 8 HE1 0.12 0.09 -0.10 -0.04 10.20 10.27 1cmrA3 TRP 8 HE3 0.02 0.04 0.00 -0.04 7.59 7.61 1cmrA3 TRP 8 HZ2 0.05 -0.00 -0.04 -0.04 7.44 7.41 1cmrA3 TRP 8 HZ3 0.02 0.02 0.00 -0.04 7.13 7.13 1cmrA3 TRP 8 HH2 0.03 0.01 -0.01 -0.04 7.19 7.17 1cmrA3 SER 9 H 0.14 0.14 -0.44 -0.55 8.46 7.76 1cmrA3 SER 9 HA 0.07 0.09 0.51 -0.75 4.49 4.41 1cmrA3 SER 9 HB2 0.05 0.05 0.05 -0.04 3.95 4.05 1cmrA3 SER 9 HB3 0.10 0.09 -0.12 -0.04 3.93 3.96 1cmrA3 VAL 10 H 0.04 -0.01 -0.19 -0.55 8.24 7.53 1cmrA3 VAL 10 HA -0.01 0.29 0.84 -0.75 4.13 4.49 1cmrA3 VAL 10 HB 0.02 0.10 -0.10 -0.04 2.12 2.10 1cmrA3 VAL 10 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1cmrA3 VAL 10 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.91 1cmrA3 CYS 11 H 0.01 0.12 0.05 -0.55 8.50 8.13 1cmrA3 CYS 11 HA -0.10 0.16 0.75 -0.75 4.58 4.64 1cmrA3 CYS 11 HB2 0.03 0.07 0.07 -0.04 2.97 3.11 1cmrA3 CYS 11 HB3 0.18 0.04 0.17 -0.04 2.97 3.33 1cmrA3 GLN 12 H 0.00 -0.02 -0.23 -0.55 8.47 7.68 1cmrA3 GLN 12 HA 0.01 0.16 0.19 -0.75 4.36 3.97 1cmrA3 GLN 12 HB2 0.01 0.23 0.04 -0.04 2.15 2.39 1cmrA3 GLN 12 HB3 0.01 -0.19 -0.32 -0.04 2.02 1.48 1cmrA3 GLN 12 HG2 0.02 0.15 0.13 -0.04 2.40 2.66 1cmrA3 GLN 12 HG3 0.03 -0.35 -0.07 -0.04 2.39 1.96 1cmrA3 GLN 12 HE21 0.01 0.01 0.12 -0.04 6.97 7.07 1cmrA3 GLN 12 HE22 0.03 -0.05 0.05 -0.04 7.69 7.68 1cmrA3 ARG 13 H -0.04 -0.18 -0.49 -0.55 8.46 7.21 1cmrA3 ARG 13 HA -0.02 0.21 0.54 -0.75 4.34 4.32 1cmrA3 ARG 13 HB2 -0.01 0.00 -0.25 -0.04 1.90 1.61 1cmrA3 ARG 13 HB3 -0.04 0.06 -0.20 -0.04 1.80 1.57 1cmrA3 ARG 13 HG2 -0.03 0.02 -0.15 -0.04 1.67 1.46 1cmrA3 ARG 13 HG3 -0.02 0.00 -0.00 -0.04 1.67 1.61 1cmrA3 ARG 13 HD2 -0.01 0.05 0.00 -0.04 3.22 3.22 1cmrA3 ARG 13 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.17 1cmrA3 LEU 14 H -0.14 -0.24 -0.32 -0.55 8.37 7.12 1cmrA3 LEU 14 HA -0.14 0.18 0.61 -0.75 4.35 4.24 1cmrA3 LEU 14 HB2 -0.46 -0.06 0.18 -0.04 1.64 1.26 1cmrA3 LEU 14 HB3 -0.76 0.01 -0.04 -0.04 1.64 0.81 1cmrA3 LEU 14 HG -0.15 0.02 -0.00 -0.04 1.64 1.46 1cmrA3 LEU 14 HD13 -0.09 0.06 -0.15 -0.04 0.93 0.71 1cmrA3 LEU 14 HD23 -0.14 0.00 0.01 -0.04 0.89 0.72 1cmrA3 HIS 15 H -0.22 -0.02 -0.18 -0.55 8.41 7.44 1cmrA3 HIS 15 HA -0.01 0.15 0.55 -0.75 4.63 4.57 1cmrA3 HIS 15 HB2 -0.01 0.06 0.29 -0.04 3.26 3.56 1cmrA3 HIS 15 HB3 -0.01 0.00 0.08 -0.04 3.20 3.22 1cmrA3 HIS 15 HD2 -0.02 -0.02 0.09 -0.04 6.97 6.98 1cmrA3 HIS 15 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.68 1cmrA3 ASN 16 H 0.11 0.25 0.23 -0.55 8.53 8.57 1cmrA3 ASN 16 HA 0.03 0.17 0.72 -0.75 4.76 4.93 1cmrA3 ASN 16 HB2 0.02 -0.01 0.00 -0.04 2.88 2.85 1cmrA3 ASN 16 HB3 0.03 0.10 -0.13 -0.04 2.79 2.74 1cmrA3 ASN 16 HD21 0.06 -0.06 -0.15 -0.04 7.03 6.85 1cmrA3 ASN 16 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1cmrA3 THR 17 H 0.03 0.20 0.22 -0.55 8.28 8.18 1cmrA3 THR 17 HA -0.01 0.15 0.87 -0.75 4.39 4.65 1cmrA3 THR 17 HB -0.02 0.21 0.04 -0.04 4.32 4.50 1cmrA3 THR 17 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 1cmrA3 SER 18 H -0.02 0.31 0.11 -0.55 8.46 8.32 1cmrA3 SER 18 HA -0.03 0.22 0.66 -0.75 4.49 4.59 1cmrA3 SER 18 HB2 0.01 -0.16 -0.33 -0.04 3.95 3.44 1cmrA3 SER 18 HB3 0.04 0.05 -0.15 -0.04 3.93 3.82 1cmrA3 LYS 19 H -0.08 0.08 -0.15 -0.55 8.42 7.72 1cmrA3 LYS 19 HA -0.35 0.11 0.57 -0.75 4.32 3.90 1cmrA3 LYS 19 HB2 -0.10 -0.20 0.04 -0.04 1.87 1.57 1cmrA3 LYS 19 HB3 -0.19 0.02 0.09 -0.04 1.79 1.67 1cmrA3 LYS 19 HG2 -0.22 0.18 -0.13 -0.04 1.46 1.24 1cmrA3 LYS 19 HG3 -0.18 -0.06 -0.03 -0.04 1.46 1.15 1cmrA3 LYS 19 HD2 -0.38 0.01 0.03 -0.04 1.69 1.31 1cmrA3 LYS 19 HD3 -0.45 -0.04 0.03 -0.04 1.68 1.17 1cmrA3 LYS 19 HE2 -1.62 -0.04 0.04 -0.04 2.99 1.34 1cmrA3 LYS 19 HE3 -1.60 -0.02 0.09 -0.04 2.99 1.43 1cmrA3 GLY 20 H 0.18 0.18 -0.08 -0.55 8.43 8.17 1cmrA3 GLY 20 HA2 -0.34 -0.01 0.45 -0.51 4.01 3.59 1cmrA3 GLY 20 HA3 -0.00 0.30 0.42 -0.51 4.01 4.22 1cmrA3 TRP 21 H -0.44 0.28 0.34 -0.55 7.97 7.61 1cmrA3 TRP 21 HA 0.12 0.07 0.50 -0.75 4.62 4.55 1cmrA3 TRP 21 HB2 0.05 0.02 0.11 -0.04 3.23 3.36 1cmrA3 TRP 21 HB3 0.13 0.11 0.08 -0.04 3.23 3.51 1cmrA3 TRP 21 HD1 0.02 0.05 -0.35 -0.04 7.22 6.90 1cmrA3 TRP 21 HE1 0.03 0.00 -0.09 -0.04 10.20 10.11 1cmrA3 TRP 21 HE3 0.09 0.12 -0.36 -0.04 7.59 7.40 1cmrA3 TRP 21 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.39 1cmrA3 TRP 21 HZ3 0.01 0.05 -0.04 -0.04 7.13 7.12 1cmrA3 TRP 21 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.12 1cmrA3 CYS 22 H 0.24 0.18 0.08 -0.55 8.50 8.46 1cmrA3 CYS 22 HA 0.03 0.16 0.70 -0.75 4.58 4.72 1cmrA3 CYS 22 HB2 0.03 0.04 -0.25 -0.04 2.97 2.75 1cmrA3 CYS 22 HB3 0.04 -0.09 -0.24 -0.04 2.97 2.64 1cmrA3 ASP 23 H 0.04 0.33 0.12 -0.55 8.40 8.34 1cmrA3 ASP 23 HA -0.06 0.17 0.74 -0.75 4.63 4.73 1cmrA3 ASP 23 HB2 0.10 -0.00 0.16 -0.04 2.71 2.93 1cmrA3 ASP 23 HB3 0.18 0.00 0.08 -0.04 2.70 2.93 1cmrA3 HIS 24 H 0.08 -0.14 0.20 -0.55 8.41 8.01 1cmrA3 HIS 24 HA 0.03 0.24 0.79 -0.75 4.63 4.93 1cmrA3 HIS 24 HB2 0.03 -0.08 0.04 -0.04 3.26 3.22 1cmrA3 HIS 24 HB3 0.03 0.05 -0.01 -0.04 3.20 3.23 1cmrA3 HIS 24 HD2 0.03 0.02 0.01 -0.04 6.97 6.97 1cmrA3 HIS 24 HE1 0.04 -0.01 -0.05 -0.04 7.75 7.68 1cmrA3 ARG 25 H 0.12 -0.05 0.21 -0.55 8.46 8.19 1cmrA3 ARG 25 HA 0.06 0.16 0.52 -0.75 4.34 4.32 1cmrA3 ARG 25 HB2 0.05 -0.03 0.07 -0.04 1.90 1.95 1cmrA3 ARG 25 HB3 0.03 0.05 0.06 -0.04 1.80 1.90 1cmrA3 ARG 25 HG2 0.05 0.06 0.00 -0.04 1.67 1.74 1cmrA3 ARG 25 HG3 0.09 -0.09 0.05 -0.04 1.67 1.67 1cmrA3 ARG 25 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1cmrA3 ARG 25 HD3 0.04 -0.01 0.01 -0.04 3.22 3.23 1cmrA3 GLY 26 H 0.03 0.03 0.08 -0.55 8.43 8.02 1cmrA3 GLY 26 HA2 0.00 0.20 0.25 -0.51 4.01 3.95 1cmrA3 GLY 26 HA3 -0.00 0.08 0.43 -0.51 4.01 4.01 1cmrA3 CYS 27 H -0.02 0.16 0.13 -0.55 8.50 8.22 1cmrA3 CYS 27 HA -0.06 0.17 0.71 -0.75 4.58 4.65 1cmrA3 CYS 27 HB2 -0.03 0.00 0.04 -0.04 2.97 2.94 1cmrA3 CYS 27 HB3 -0.05 0.08 0.02 -0.04 2.97 2.97 1cmrA3 ILE 28 H -0.24 0.36 0.40 -0.55 8.25 8.21 1cmrA3 ILE 28 HA -0.25 0.14 0.77 -0.75 4.18 4.09 1cmrA3 ILE 28 HB -1.25 -0.18 0.20 -0.04 1.89 0.62 1cmrA3 ILE 28 HG12 -0.28 0.01 -0.15 -0.04 1.49 1.03 1cmrA3 ILE 28 HG13 -0.62 -0.01 -0.08 -0.04 1.21 0.46 1cmrA3 ILE 28 HG23 -0.84 0.01 -0.07 -0.04 0.93 -0.01 1cmrA3 ILE 28 HD13 -0.08 0.02 -0.04 -0.04 0.88 0.73 1cmrA3 CYS 29 H -0.20 0.28 0.13 -0.55 8.50 8.16 1cmrA3 CYS 29 HA -0.13 0.05 0.86 -0.75 4.58 4.60 1cmrA3 CYS 29 HB2 -0.05 0.02 0.14 -0.04 2.97 3.04 1cmrA3 CYS 29 HB3 -0.02 0.13 0.09 -0.04 2.97 3.12 1cmrA3 GLU 30 H -0.14 0.02 -0.04 -0.55 8.60 7.90 1cmrA3 GLU 30 HA -0.06 0.20 0.72 -0.75 4.29 4.39 1cmrA3 GLU 30 HB2 -0.03 0.21 0.08 -0.04 2.09 2.30 1cmrA3 GLU 30 HB3 0.01 -0.12 0.17 -0.04 1.99 2.01 1cmrA3 GLU 30 HG2 -0.47 -0.08 -0.20 -0.04 2.34 1.54 1cmrA3 GLU 30 HG3 0.10 0.05 -0.01 -0.04 2.34 2.44 1cmrA3 SER 31 H -0.01 0.15 0.03 -0.55 8.46 8.08 1cmrA3 SER 31 HA -0.03 0.18 0.40 -0.75 4.49 4.28 1cmrA3 SER 31 HB2 -0.02 0.05 0.03 -0.04 3.95 3.97 1cmrA3 SER 31 HB3 -0.01 0.04 0.00 -0.04 3.93 3.92