============================================================================= 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 4.267 3.773 -1.940 -99.200 -91.000 TRP6 8 1.020 6.109 5.184 -2.380 -99.200 -91.000 HIS 15 0.900 -0.549 -10.786 0.185 -99.200 -91.000 TRP 21 1.040 -4.561 4.611 -4.550 -99.200 -91.000 TRP6 21 1.020 -3.591 3.607 -6.462 -99.200 -91.000 HIS 24 0.900 -10.804 8.613 3.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmrA12 CYS 1 HA -0.02 -0.06 0.13 -0.75 4.58 3.88 1cmrA12 CYS 1 HB2 -0.02 -0.05 0.00 -0.04 2.97 2.86 1cmrA12 CYS 1 HB3 -0.02 0.00 -0.09 -0.04 2.97 2.82 1cmrA12 THR 2 H -0.03 -0.24 0.18 -0.55 8.28 7.64 1cmrA12 THR 2 HA 0.00 0.18 0.61 -0.75 4.39 4.43 1cmrA12 THR 2 HB -0.01 0.13 -0.13 -0.04 4.32 4.27 1cmrA12 THR 2 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.06 1cmrA12 THR 3 H -0.05 -0.07 0.22 -0.55 8.28 7.84 1cmrA12 THR 3 HA -0.03 0.26 0.81 -0.75 4.39 4.67 1cmrA12 THR 3 HB -0.13 -0.12 0.13 -0.04 4.32 4.16 1cmrA12 THR 3 HG23 -0.05 0.05 -0.09 -0.04 1.22 1.09 1cmrA12 SER 4 H -0.05 0.26 0.20 -0.55 8.46 8.32 1cmrA12 SER 4 HA 0.09 -0.02 0.52 -0.75 4.49 4.32 1cmrA12 SER 4 HB2 0.04 0.04 0.15 -0.04 3.95 4.14 1cmrA12 SER 4 HB3 0.31 0.16 0.22 -0.04 3.93 4.58 1cmrA12 LYS 5 H -0.37 0.10 -0.10 -0.55 8.42 7.50 1cmrA12 LYS 5 HA -2.22 0.16 0.44 -0.75 4.32 1.95 1cmrA12 LYS 5 HB2 -0.49 0.02 0.02 -0.04 1.87 1.37 1cmrA12 LYS 5 HB3 -0.99 0.08 0.13 -0.04 1.79 0.97 1cmrA12 LYS 5 HG2 -1.47 0.06 -0.01 -0.04 1.46 -0.01 1cmrA12 LYS 5 HG3 -0.48 -0.11 0.06 -0.04 1.46 0.89 1cmrA12 LYS 5 HD2 -0.30 0.01 0.02 -0.04 1.69 1.38 1cmrA12 LYS 5 HD3 -0.49 0.05 0.02 -0.04 1.68 1.21 1cmrA12 LYS 5 HE2 -0.11 -0.03 0.02 -0.04 2.99 2.83 1cmrA12 LYS 5 HE3 -0.07 0.04 0.01 -0.04 2.99 2.93 1cmrA12 GLU 6 H -0.22 0.17 -0.60 -0.55 8.60 7.40 1cmrA12 GLU 6 HA -0.10 0.21 0.66 -0.75 4.29 4.31 1cmrA12 GLU 6 HB2 -0.10 -0.08 0.01 -0.04 2.09 1.89 1cmrA12 GLU 6 HB3 -0.07 0.12 0.04 -0.04 1.99 2.04 1cmrA12 GLU 6 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 1cmrA12 GLU 6 HG3 -0.03 0.07 0.02 -0.04 2.34 2.35 1cmrA12 CYS 7 H -0.07 0.19 -0.32 -0.55 8.50 7.75 1cmrA12 CYS 7 HA 0.03 0.14 0.56 -0.75 4.58 4.55 1cmrA12 CYS 7 HB2 0.10 0.08 -0.18 -0.04 2.97 2.93 1cmrA12 CYS 7 HB3 -0.01 0.17 0.17 -0.04 2.97 3.26 1cmrA12 TRP 8 H 0.17 0.07 -0.52 -0.55 7.97 7.14 1cmrA12 TRP 8 HA -0.01 0.20 0.67 -0.75 4.62 4.73 1cmrA12 TRP 8 HB2 0.01 0.10 -0.05 -0.04 3.23 3.25 1cmrA12 TRP 8 HB3 0.01 0.04 0.00 -0.04 3.23 3.24 1cmrA12 TRP 8 HD1 0.03 -0.01 -0.21 -0.04 7.22 6.99 1cmrA12 TRP 8 HE1 0.11 0.12 -0.02 -0.04 10.20 10.36 1cmrA12 TRP 8 HE3 0.02 0.05 -0.01 -0.04 7.59 7.61 1cmrA12 TRP 8 HZ2 0.05 -0.01 -0.01 -0.04 7.44 7.43 1cmrA12 TRP 8 HZ3 0.02 0.03 0.00 -0.04 7.13 7.14 1cmrA12 TRP 8 HH2 0.03 0.01 0.00 -0.04 7.19 7.19 1cmrA12 SER 9 H 0.13 0.10 -0.38 -0.55 8.46 7.77 1cmrA12 SER 9 HA 0.07 0.09 0.64 -0.75 4.49 4.54 1cmrA12 SER 9 HB2 0.04 0.04 0.10 -0.04 3.95 4.08 1cmrA12 SER 9 HB3 0.09 0.07 -0.08 -0.04 3.93 3.97 1cmrA12 VAL 10 H 0.04 0.02 -0.23 -0.55 8.24 7.52 1cmrA12 VAL 10 HA -0.01 0.26 0.81 -0.75 4.13 4.43 1cmrA12 VAL 10 HB 0.01 0.14 -0.10 -0.04 2.12 2.13 1cmrA12 VAL 10 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 1cmrA12 VAL 10 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 1cmrA12 CYS 11 H 0.01 0.22 0.03 -0.55 8.50 8.22 1cmrA12 CYS 11 HA -0.08 0.14 0.70 -0.75 4.58 4.59 1cmrA12 CYS 11 HB2 0.03 0.13 -0.01 -0.04 2.97 3.08 1cmrA12 CYS 11 HB3 0.16 -0.02 0.09 -0.04 2.97 3.15 1cmrA12 GLN 12 H 0.01 -0.12 -0.10 -0.55 8.47 7.71 1cmrA12 GLN 12 HA 0.02 0.09 0.61 -0.75 4.36 4.33 1cmrA12 GLN 12 HB2 0.03 0.22 0.02 -0.04 2.15 2.38 1cmrA12 GLN 12 HB3 0.04 -0.12 0.13 -0.04 2.02 2.03 1cmrA12 GLN 12 HG2 0.02 -0.06 -0.10 -0.04 2.40 2.22 1cmrA12 GLN 12 HG3 0.01 0.13 0.13 -0.04 2.39 2.61 1cmrA12 GLN 12 HE21 0.06 -0.09 -0.02 -0.04 6.97 6.88 1cmrA12 GLN 12 HE22 0.08 -0.08 -0.02 -0.04 7.69 7.63 1cmrA12 ARG 13 H -0.01 -0.20 -0.35 -0.55 8.46 7.35 1cmrA12 ARG 13 HA -0.01 0.15 0.39 -0.75 4.34 4.12 1cmrA12 ARG 13 HB2 -0.00 -0.05 -0.18 -0.04 1.90 1.63 1cmrA12 ARG 13 HB3 -0.03 0.04 -0.27 -0.04 1.80 1.49 1cmrA12 ARG 13 HG2 -0.03 0.03 -0.14 -0.04 1.67 1.49 1cmrA12 ARG 13 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 1cmrA12 ARG 13 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1cmrA12 ARG 13 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1cmrA12 LEU 14 H -0.10 -0.20 -0.47 -0.55 8.37 7.05 1cmrA12 LEU 14 HA -0.14 0.16 0.64 -0.75 4.35 4.25 1cmrA12 LEU 14 HB2 -0.20 0.10 0.06 -0.04 1.64 1.56 1cmrA12 LEU 14 HB3 -0.46 -0.13 0.17 -0.04 1.64 1.18 1cmrA12 LEU 14 HG -0.76 -0.01 -0.17 -0.04 1.64 0.66 1cmrA12 LEU 14 HD13 -0.12 0.00 0.02 -0.04 0.93 0.80 1cmrA12 LEU 14 HD23 -0.23 -0.02 -0.02 -0.04 0.89 0.59 1cmrA12 HIS 15 H -0.13 -0.05 -0.23 -0.55 8.41 7.45 1cmrA12 HIS 15 HA -0.01 0.17 0.68 -0.75 4.63 4.71 1cmrA12 HIS 15 HB2 -0.02 0.01 0.23 -0.04 3.26 3.45 1cmrA12 HIS 15 HB3 -0.01 0.01 0.09 -0.04 3.20 3.24 1cmrA12 HIS 15 HD2 -0.02 -0.04 0.03 -0.04 6.97 6.89 1cmrA12 HIS 15 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.65 1cmrA12 ASN 16 H 0.12 0.07 0.11 -0.55 8.53 8.29 1cmrA12 ASN 16 HA 0.03 0.19 0.64 -0.75 4.76 4.86 1cmrA12 ASN 16 HB2 0.04 0.08 -0.34 -0.04 2.88 2.62 1cmrA12 ASN 16 HB3 0.02 -0.07 0.04 -0.04 2.79 2.74 1cmrA12 ASN 16 HD21 0.00 -0.05 0.07 -0.04 7.03 7.01 1cmrA12 ASN 16 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72 1cmrA12 THR 17 H 0.04 0.26 0.17 -0.55 8.28 8.20 1cmrA12 THR 17 HA -0.01 0.17 0.80 -0.75 4.39 4.60 1cmrA12 THR 17 HB -0.02 -0.02 -0.13 -0.04 4.32 4.11 1cmrA12 THR 17 HG23 0.00 -0.03 -0.19 -0.04 1.22 0.96 1cmrA12 SER 18 H -0.03 0.34 0.28 -0.55 8.46 8.50 1cmrA12 SER 18 HA -0.05 0.16 0.85 -0.75 4.49 4.70 1cmrA12 SER 18 HB2 -0.08 -0.07 0.19 -0.04 3.95 3.95 1cmrA12 SER 18 HB3 -0.13 -0.04 0.15 -0.04 3.93 3.86 1cmrA12 LYS 19 H -0.13 0.02 0.17 -0.55 8.42 7.92 1cmrA12 LYS 19 HA -0.27 0.08 0.44 -0.75 4.32 3.81 1cmrA12 LYS 19 HB2 -0.13 -0.05 0.08 -0.04 1.87 1.74 1cmrA12 LYS 19 HB3 -0.31 -0.03 0.20 -0.04 1.79 1.61 1cmrA12 LYS 19 HG2 -0.35 -0.02 0.07 -0.04 1.46 1.12 1cmrA12 LYS 19 HG3 -0.43 0.01 0.05 -0.04 1.46 1.05 1cmrA12 LYS 19 HD2 -2.44 -0.00 0.05 -0.04 1.69 -0.75 1cmrA12 LYS 19 HD3 -1.02 0.05 -0.04 -0.04 1.68 0.62 1cmrA12 LYS 19 HE2 -1.20 0.01 -0.00 -0.04 2.99 1.75 1cmrA12 LYS 19 HE3 -0.51 0.02 -0.00 -0.04 2.99 2.46 1cmrA12 GLY 20 H 0.23 0.29 0.24 -0.55 8.43 8.65 1cmrA12 GLY 20 HA2 -0.36 -0.10 0.38 -0.51 4.01 3.43 1cmrA12 GLY 20 HA3 0.00 0.37 0.45 -0.51 4.01 4.33 1cmrA12 TRP 21 H -0.50 0.33 0.35 -0.55 7.97 7.60 1cmrA12 TRP 21 HA 0.10 0.06 0.58 -0.75 4.62 4.60 1cmrA12 TRP 21 HB2 0.04 0.00 0.12 -0.04 3.23 3.35 1cmrA12 TRP 21 HB3 0.10 0.09 0.10 -0.04 3.23 3.48 1cmrA12 TRP 21 HD1 -0.00 0.05 -0.30 -0.04 7.22 6.92 1cmrA12 TRP 21 HE1 0.01 0.02 -0.08 -0.04 10.20 10.10 1cmrA12 TRP 21 HE3 0.08 0.08 -0.32 -0.04 7.59 7.40 1cmrA12 TRP 21 HZ2 0.01 0.03 -0.06 -0.04 7.44 7.38 1cmrA12 TRP 21 HZ3 0.01 0.00 -0.11 -0.04 7.13 6.99 1cmrA12 TRP 21 HH2 0.01 0.01 -0.07 -0.04 7.19 7.10 1cmrA12 CYS 22 H 0.21 0.13 0.08 -0.55 8.50 8.37 1cmrA12 CYS 22 HA -0.00 0.16 0.76 -0.75 4.58 4.75 1cmrA12 CYS 22 HB2 0.01 0.06 -0.23 -0.04 2.97 2.76 1cmrA12 CYS 22 HB3 0.02 -0.08 -0.18 -0.04 2.97 2.69 1cmrA12 ASP 23 H -0.02 0.43 0.31 -0.55 8.40 8.57 1cmrA12 ASP 23 HA -0.17 0.16 0.71 -0.75 4.63 4.57 1cmrA12 ASP 23 HB2 0.01 0.07 0.05 -0.04 2.71 2.79 1cmrA12 ASP 23 HB3 0.02 -0.06 0.11 -0.04 2.70 2.73 1cmrA12 HIS 24 H -0.09 0.16 0.10 -0.55 8.41 8.03 1cmrA12 HIS 24 HA 0.03 0.21 0.52 -0.75 4.63 4.63 1cmrA12 HIS 24 HB2 0.03 -0.01 0.10 -0.04 3.26 3.33 1cmrA12 HIS 24 HB3 0.02 0.05 0.17 -0.04 3.20 3.39 1cmrA12 HIS 24 HD2 0.03 -0.01 0.03 -0.04 6.97 6.97 1cmrA12 HIS 24 HE1 0.02 0.03 -0.05 -0.04 7.75 7.70 1cmrA12 ARG 25 H 0.02 -0.03 -0.47 -0.55 8.46 7.43 1cmrA12 ARG 25 HA 0.04 0.17 0.72 -0.75 4.34 4.52 1cmrA12 ARG 25 HB2 0.02 0.03 -0.03 -0.04 1.90 1.88 1cmrA12 ARG 25 HB3 0.04 -0.00 -0.02 -0.04 1.80 1.77 1cmrA12 ARG 25 HG2 0.03 -0.14 -0.07 -0.04 1.67 1.45 1cmrA12 ARG 25 HG3 -0.00 0.08 -0.23 -0.04 1.67 1.47 1cmrA12 ARG 25 HD2 0.02 0.00 -0.07 -0.04 3.22 3.14 1cmrA12 ARG 25 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.05 1cmrA12 GLY 26 H -0.00 0.20 -0.04 -0.55 8.43 8.04 1cmrA12 GLY 26 HA2 -0.00 0.13 0.29 -0.51 4.01 3.91 1cmrA12 GLY 26 HA3 -0.01 0.11 0.52 -0.51 4.01 4.12 1cmrA12 CYS 27 H -0.03 0.18 0.12 -0.55 8.50 8.22 1cmrA12 CYS 27 HA -0.07 0.09 0.83 -0.75 4.58 4.67 1cmrA12 CYS 27 HB2 -0.04 -0.01 0.05 -0.04 2.97 2.93 1cmrA12 CYS 27 HB3 -0.06 0.12 -0.07 -0.04 2.97 2.92 1cmrA12 ILE 28 H -0.26 0.54 0.41 -0.55 8.25 8.39 1cmrA12 ILE 28 HA -0.25 0.12 0.73 -0.75 4.18 4.02 1cmrA12 ILE 28 HB -1.28 -0.17 0.21 -0.04 1.89 0.60 1cmrA12 ILE 28 HG12 -0.26 -0.01 -0.03 -0.04 1.49 1.15 1cmrA12 ILE 28 HG13 -0.46 -0.02 -0.06 -0.04 1.21 0.63 1cmrA12 ILE 28 HG23 -0.82 0.00 -0.09 -0.04 0.93 -0.02 1cmrA12 ILE 28 HD13 -0.08 0.02 -0.06 -0.04 0.88 0.71 1cmrA12 CYS 29 H -0.21 0.23 0.12 -0.55 8.50 8.09 1cmrA12 CYS 29 HA -0.13 0.33 0.94 -0.75 4.58 4.97 1cmrA12 CYS 29 HB2 -0.06 -0.01 0.11 -0.04 2.97 2.97 1cmrA12 CYS 29 HB3 -0.02 -0.01 -0.04 -0.04 2.97 2.86 1cmrA12 GLU 30 H -0.15 0.75 0.19 -0.55 8.60 8.84 1cmrA12 GLU 30 HA -0.08 0.12 0.78 -0.75 4.29 4.36 1cmrA12 GLU 30 HB2 -0.06 -0.02 -0.11 -0.04 2.09 1.87 1cmrA12 GLU 30 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.90 1cmrA12 GLU 30 HG2 -0.51 -0.04 -0.27 -0.04 2.34 1.47 1cmrA12 GLU 30 HG3 0.08 0.01 -0.12 -0.04 2.34 2.27 1cmrA12 SER 31 H -0.03 0.18 0.06 -0.55 8.46 8.13 1cmrA12 SER 31 HA -0.03 -0.01 0.60 -0.75 4.49 4.30 1cmrA12 SER 31 HB2 -0.02 0.03 0.02 -0.04 3.95 3.94 1cmrA12 SER 31 HB3 -0.02 0.03 0.10 -0.04 3.93 4.00