============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 12 0.840 2.949 -10.218 -2.787 -99.200 -91.000 TYR 13 0.840 -3.152 -12.346 1.303 -99.200 -91.000 TRP 27 1.040 12.791 0.552 0.032 -99.200 -91.000 TRP6 27 1.020 14.882 -0.459 0.450 -99.200 -91.000 TRP 28 1.040 8.763 1.683 3.310 -99.200 -91.000 TRP6 28 1.020 9.593 3.767 2.578 -99.200 -91.000 HIS 30 0.900 4.977 -4.104 -2.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4eA7 GLN 2 H 0.00 0.08 0.13 -0.55 8.47 8.15 1c4eA7 GLN 2 HA 0.00 -0.12 0.19 -0.75 4.36 3.68 1c4eA7 GLN 2 HB2 0.00 0.06 -0.08 -0.04 2.15 2.09 1c4eA7 GLN 2 HB3 0.00 -0.06 0.05 -0.04 2.02 1.97 1c4eA7 GLN 2 HG2 0.00 0.00 0.07 -0.04 2.40 2.43 1c4eA7 GLN 2 HG3 -0.00 0.01 0.00 -0.04 2.39 2.36 1c4eA7 GLN 2 HE21 0.00 0.01 0.03 -0.04 6.97 6.98 1c4eA7 GLN 2 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1c4eA7 CYS 3 H 0.00 0.01 0.02 -0.55 8.50 7.98 1c4eA7 CYS 3 HA 0.00 0.25 0.18 -0.75 4.58 4.25 1c4eA7 CYS 3 HB2 -0.00 -0.01 -0.04 -0.04 2.97 2.88 1c4eA7 CYS 3 HB3 -0.00 0.03 0.08 -0.04 2.97 3.04 1c4eA7 VAL 4 H -0.00 -0.01 0.10 -0.55 8.24 7.77 1c4eA7 VAL 4 HA -0.00 0.11 0.61 -0.75 4.13 4.10 1c4eA7 VAL 4 HB -0.01 -0.24 -0.07 -0.04 2.12 1.77 1c4eA7 VAL 4 HG13 -0.00 0.06 -0.12 -0.04 0.97 0.87 1c4eA7 VAL 4 HG23 0.00 0.04 -0.64 -0.04 0.95 0.32 1c4eA7 LYS 5 H -0.00 0.18 0.10 -0.55 8.42 8.15 1c4eA7 LYS 5 HA -0.01 0.04 0.62 -0.75 4.32 4.22 1c4eA7 LYS 5 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 1c4eA7 LYS 5 HB3 -0.01 0.13 -0.04 -0.04 1.79 1.84 1c4eA7 LYS 5 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 1c4eA7 LYS 5 HG3 -0.01 0.01 0.10 -0.04 1.46 1.52 1c4eA7 LYS 5 HD2 -0.00 0.04 0.02 -0.04 1.69 1.71 1c4eA7 LYS 5 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.64 1c4eA7 LYS 5 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 1c4eA7 LYS 5 HE3 -0.00 -0.13 -0.11 -0.04 2.99 2.71 1c4eA7 LYS 6 H -0.01 0.09 0.18 -0.55 8.42 8.12 1c4eA7 LYS 6 HA -0.02 0.10 0.42 -0.75 4.32 4.07 1c4eA7 LYS 6 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 1c4eA7 LYS 6 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.83 1c4eA7 LYS 6 HG2 -0.02 0.14 0.07 -0.04 1.46 1.60 1c4eA7 LYS 6 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.34 1c4eA7 LYS 6 HD2 -0.01 -0.05 -0.70 -0.04 1.69 0.89 1c4eA7 LYS 6 HD3 -0.02 0.00 -0.24 -0.04 1.68 1.38 1c4eA7 LYS 6 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.87 1c4eA7 LYS 6 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1c4eA7 ASP 7 H -0.03 0.39 0.28 -0.55 8.40 8.50 1c4eA7 ASP 7 HA -0.03 -0.00 0.37 -0.75 4.63 4.21 1c4eA7 ASP 7 HB2 -0.01 -0.06 -0.26 -0.04 2.71 2.33 1c4eA7 ASP 7 HB3 -0.01 0.14 0.35 -0.04 2.70 3.14 1c4eA7 GLU 8 H -0.01 0.32 -0.39 -0.55 8.60 7.97 1c4eA7 GLU 8 HA -0.01 0.07 0.71 -0.75 4.29 4.31 1c4eA7 GLU 8 HB2 -0.01 0.31 0.13 -0.04 2.09 2.48 1c4eA7 GLU 8 HB3 -0.00 0.06 0.01 -0.04 1.99 2.02 1c4eA7 GLU 8 HG2 -0.00 0.01 -0.08 -0.04 2.34 2.22 1c4eA7 GLU 8 HG3 -0.00 -0.05 -0.04 -0.04 2.34 2.21 1c4eA7 LEU 9 H 0.00 0.06 0.16 -0.55 8.37 8.05 1c4eA7 LEU 9 HA -0.00 0.12 0.54 -0.75 4.35 4.25 1c4eA7 LEU 9 HB2 0.01 -0.06 0.10 -0.04 1.64 1.66 1c4eA7 LEU 9 HB3 0.03 0.03 0.22 -0.04 1.64 1.88 1c4eA7 LEU 9 HG 0.03 -0.02 0.08 -0.04 1.64 1.68 1c4eA7 LEU 9 HD13 0.03 0.00 0.08 -0.04 0.93 1.01 1c4eA7 LEU 9 HD23 -0.00 -0.05 -0.01 -0.04 0.89 0.78 1c4eA7 CYS 10 H 0.04 0.52 0.21 -0.55 8.50 8.72 1c4eA7 CYS 10 HA 0.02 0.03 0.21 -0.75 4.58 4.10 1c4eA7 CYS 10 HB2 0.00 0.24 -0.64 -0.04 2.97 2.53 1c4eA7 CYS 10 HB3 0.01 0.04 -0.45 -0.04 2.97 2.53 1c4eA7 ILE 11 H 0.03 0.20 0.00 -0.55 8.25 7.93 1c4eA7 ILE 11 HA 0.00 0.25 0.78 -0.75 4.18 4.45 1c4eA7 ILE 11 HB 0.26 -0.19 0.07 -0.04 1.89 1.99 1c4eA7 ILE 11 HG12 0.12 0.10 -0.20 -0.04 1.49 1.46 1c4eA7 ILE 11 HG13 0.07 -0.25 -0.85 -0.04 1.21 0.14 1c4eA7 ILE 11 HG23 0.40 0.05 -0.06 -0.04 0.93 1.27 1c4eA7 ILE 11 HD13 0.09 0.02 -0.08 -0.04 0.88 0.87 1c4eA7 PRO 12 HA -0.27 0.37 0.53 -0.51 4.44 4.56 1c4eA7 PRO 12 HB2 -1.01 0.02 0.14 -0.04 2.28 1.40 1c4eA7 PRO 12 HB3 -0.27 0.03 0.23 -0.04 2.02 1.97 1c4eA7 PRO 12 HG2 -0.15 0.02 0.06 -0.04 2.03 1.92 1c4eA7 PRO 12 HG3 0.03 -0.13 0.13 -0.04 2.03 2.02 1c4eA7 PRO 12 HD2 -0.73 0.12 0.08 -0.04 3.68 3.11 1c4eA7 PRO 12 HD3 -0.08 0.15 -0.02 -0.04 3.65 3.66 1c4eA7 TYR 13 H -0.16 0.15 -1.24 -0.55 8.29 6.49 1c4eA7 TYR 13 HA -0.07 0.12 0.43 -0.75 4.56 4.29 1c4eA7 TYR 13 HB2 -0.23 -0.01 0.10 -0.04 3.06 2.88 1c4eA7 TYR 13 HB3 -0.11 0.05 0.14 -0.04 2.98 3.01 1c4eA7 TYR 13 HD2 -0.04 0.03 -0.16 -0.04 7.15 6.95 1c4eA7 TYR 13 HE2 -0.09 0.00 -0.04 -0.04 6.85 6.68 1c4eA7 TYR 14 H 0.08 0.37 0.21 -0.55 8.29 8.40 1c4eA7 TYR 14 HA 0.05 0.15 0.67 -0.75 4.56 4.67 1c4eA7 TYR 14 HB2 0.08 -0.14 -0.11 -0.04 3.06 2.85 1c4eA7 TYR 14 HB3 0.03 0.01 -0.04 -0.04 2.98 2.94 1c4eA7 TYR 14 HD2 0.05 -0.04 0.01 -0.04 7.15 7.13 1c4eA7 TYR 14 HE2 0.01 -0.03 0.01 -0.04 6.85 6.80 1c4eA7 LEU 15 H 0.12 0.21 0.35 -0.55 8.37 8.50 1c4eA7 LEU 15 HA 0.06 0.26 0.98 -0.75 4.35 4.89 1c4eA7 LEU 15 HB2 0.03 -0.03 -0.02 -0.04 1.64 1.57 1c4eA7 LEU 15 HB3 0.03 0.13 0.15 -0.04 1.64 1.90 1c4eA7 LEU 15 HG 0.09 -0.15 -0.01 -0.04 1.64 1.53 1c4eA7 LEU 15 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1c4eA7 LEU 15 HD23 0.03 0.08 -0.24 -0.04 0.89 0.71 1c4eA7 ASP 16 H 0.02 0.32 0.19 -0.55 8.40 8.38 1c4eA7 ASP 16 HA -0.01 0.09 0.89 -0.75 4.63 4.84 1c4eA7 ASP 16 HB2 -0.00 0.04 0.09 -0.04 2.71 2.80 1c4eA7 ASP 16 HB3 0.00 0.02 -0.10 -0.04 2.70 2.58 1c4eA7 CYS 17 H -0.01 -0.01 0.07 -0.55 8.50 8.00 1c4eA7 CYS 17 HA -0.01 0.13 0.58 -0.75 4.58 4.53 1c4eA7 CYS 17 HB2 -0.01 0.13 -0.63 -0.04 2.97 2.41 1c4eA7 CYS 17 HB3 -0.01 0.06 -0.12 -0.04 2.97 2.86 1c4eA7 CYS 18 H -0.01 0.52 0.23 -0.55 8.50 8.70 1c4eA7 CYS 18 HA -0.00 0.10 0.51 -0.75 4.58 4.43 1c4eA7 CYS 18 HB2 -0.01 -0.22 0.29 -0.04 2.97 2.99 1c4eA7 CYS 18 HB3 -0.00 0.06 0.12 -0.04 2.97 3.10 1c4eA7 GLU 19 H -0.01 0.16 0.15 -0.55 8.60 8.35 1c4eA7 GLU 19 HA -0.01 0.11 0.43 -0.75 4.29 4.07 1c4eA7 GLU 19 HB2 -0.00 0.12 -0.42 -0.04 2.09 1.74 1c4eA7 GLU 19 HB3 -0.01 -0.02 -0.06 -0.04 1.99 1.87 1c4eA7 GLU 19 HG2 -0.01 -0.04 0.17 -0.04 2.34 2.41 1c4eA7 GLU 19 HG3 -0.01 0.07 0.11 -0.04 2.34 2.47 1c4eA7 PRO 20 HA -0.01 0.14 0.34 -0.51 4.44 4.40 1c4eA7 PRO 20 HB2 -0.01 0.04 0.21 -0.04 2.28 2.48 1c4eA7 PRO 20 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1c4eA7 PRO 20 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 1c4eA7 PRO 20 HG3 -0.01 0.04 0.08 -0.04 2.03 2.11 1c4eA7 PRO 20 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 1c4eA7 PRO 20 HD3 -0.01 0.13 0.32 -0.04 3.65 4.06 1c4eA7 LEU 21 H -0.01 -0.13 -0.12 -0.55 8.37 7.57 1c4eA7 LEU 21 HA -0.02 0.32 0.74 -0.75 4.35 4.64 1c4eA7 LEU 21 HB2 -0.01 -0.15 -0.10 -0.04 1.64 1.34 1c4eA7 LEU 21 HB3 -0.02 0.02 0.05 -0.04 1.64 1.64 1c4eA7 LEU 21 HG -0.01 -0.09 -0.13 -0.04 1.64 1.37 1c4eA7 LEU 21 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 1c4eA7 LEU 21 HD23 -0.02 0.02 -0.18 -0.04 0.89 0.68 1c4eA7 GLU 22 H -0.02 0.20 0.08 -0.55 8.60 8.31 1c4eA7 GLU 22 HA -0.02 0.20 0.83 -0.75 4.29 4.54 1c4eA7 GLU 22 HB2 -0.02 -0.02 -0.18 -0.04 2.09 1.82 1c4eA7 GLU 22 HB3 -0.03 -0.01 -0.15 -0.04 1.99 1.76 1c4eA7 GLU 22 HG2 -0.02 0.01 -0.09 -0.04 2.34 2.20 1c4eA7 GLU 22 HG3 -0.03 0.00 -0.06 -0.04 2.34 2.22 1c4eA7 CYS 23 H -0.03 0.16 0.08 -0.55 8.50 8.16 1c4eA7 CYS 23 HA -0.02 0.21 0.43 -0.75 4.58 4.45 1c4eA7 CYS 23 HB2 -0.01 -0.19 -0.15 -0.04 2.97 2.58 1c4eA7 CYS 23 HB3 -0.03 0.08 0.30 -0.04 2.97 3.29 1c4eA7 LYS 24 H -0.04 0.62 0.18 -0.55 8.42 8.63 1c4eA7 LYS 24 HA 0.01 0.08 0.51 -0.75 4.32 4.17 1c4eA7 LYS 24 HB2 -0.05 -0.13 0.11 -0.04 1.87 1.77 1c4eA7 LYS 24 HB3 -0.06 0.09 -0.15 -0.04 1.79 1.63 1c4eA7 LYS 24 HG2 -0.04 -0.00 -0.18 -0.04 1.46 1.19 1c4eA7 LYS 24 HG3 -0.05 -0.08 -0.41 -0.04 1.46 0.88 1c4eA7 LYS 24 HD2 -0.07 -0.11 -0.30 -0.04 1.69 1.17 1c4eA7 LYS 24 HD3 -0.10 0.17 -0.32 -0.04 1.68 1.38 1c4eA7 LYS 24 HE2 -0.05 0.04 -0.05 -0.04 2.99 2.88 1c4eA7 LYS 24 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1c4eA7 LYS 25 H -0.13 0.14 0.06 -0.55 8.42 7.94 1c4eA7 LYS 25 HA -0.84 -0.09 0.42 -0.75 4.32 3.06 1c4eA7 LYS 25 HB2 -0.89 0.02 0.02 -0.04 1.87 0.98 1c4eA7 LYS 25 HB3 -0.31 0.11 -0.07 -0.04 1.79 1.47 1c4eA7 LYS 25 HG2 -0.46 -0.26 -0.47 -0.04 1.46 0.23 1c4eA7 LYS 25 HG3 -1.27 0.03 -0.44 -0.04 1.46 -0.26 1c4eA7 LYS 25 HD2 -0.06 0.50 -0.35 -0.04 1.69 1.74 1c4eA7 LYS 25 HD3 -0.01 -0.27 -0.49 -0.04 1.68 0.87 1c4eA7 LYS 25 HE2 0.22 0.02 -0.11 -0.04 2.99 3.09 1c4eA7 LYS 25 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1c4eA7 VAL 26 H -0.29 0.43 0.40 -0.55 8.24 8.24 1c4eA7 VAL 26 HA -0.12 0.13 0.57 -0.75 4.13 3.96 1c4eA7 VAL 26 HB -0.19 -0.01 -0.05 -0.04 2.12 1.84 1c4eA7 VAL 26 HG13 -0.09 0.01 -0.04 -0.04 0.97 0.81 1c4eA7 VAL 26 HG23 -0.13 0.03 -0.11 -0.04 0.95 0.70 1c4eA7 ASN 27 H -0.24 0.07 -0.14 -0.55 8.53 7.68 1c4eA7 ASN 27 HA -0.05 0.26 0.74 -0.75 4.76 4.96 1c4eA7 ASN 27 HB2 -0.09 -0.70 0.31 -0.04 2.88 2.36 1c4eA7 ASN 27 HB3 -0.11 0.14 0.11 -0.04 2.79 2.89 1c4eA7 ASN 27 HD21 -1.17 -0.02 0.07 -0.04 7.03 5.86 1c4eA7 ASN 27 HD22 -0.71 0.08 0.01 -0.04 7.74 7.07 1c4eA7 TRP 28 H 0.24 -0.16 0.21 -0.55 7.97 7.71 1c4eA7 TRP 28 HA 0.01 0.27 0.82 -0.75 4.62 4.96 1c4eA7 TRP 28 HB2 0.09 0.07 0.08 -0.04 3.23 3.43 1c4eA7 TRP 28 HB3 0.09 -0.01 -0.11 -0.04 3.23 3.16 1c4eA7 TRP 28 HD1 0.70 -0.33 0.10 -0.04 7.22 7.66 1c4eA7 TRP 28 HE1 0.36 0.00 -0.04 -0.04 10.20 10.48 1c4eA7 TRP 28 HE3 0.09 0.02 -0.01 -0.04 7.59 7.65 1c4eA7 TRP 28 HZ2 -0.00 0.00 -0.03 -0.04 7.44 7.37 1c4eA7 TRP 28 HZ3 0.06 0.01 -0.01 -0.04 7.13 7.15 1c4eA7 TRP 28 HH2 0.03 0.01 -0.01 -0.04 7.19 7.17 1c4eA7 TRP 29 H 0.31 -0.30 0.22 -0.55 7.97 7.66 1c4eA7 TRP 29 HA -0.28 0.30 0.91 -0.75 4.62 4.80 1c4eA7 TRP 29 HB2 -0.19 0.08 0.08 -0.04 3.23 3.15 1c4eA7 TRP 29 HB3 -0.31 -0.01 -0.04 -0.04 3.23 2.82 1c4eA7 TRP 29 HD1 0.06 0.02 -0.23 -0.04 7.22 7.02 1c4eA7 TRP 29 HE1 0.08 0.03 -0.06 -0.04 10.20 10.21 1c4eA7 TRP 29 HE3 0.86 -0.03 0.03 -0.04 7.59 8.41 1c4eA7 TRP 29 HZ2 0.08 0.03 -0.01 -0.04 7.44 7.51 1c4eA7 TRP 29 HZ3 0.05 0.03 0.02 -0.04 7.13 7.19 1c4eA7 TRP 29 HH2 0.06 0.04 0.00 -0.04 7.19 7.25 1c4eA7 ASP 30 H -0.83 -0.19 0.15 -0.55 8.40 6.98 1c4eA7 ASP 30 HA -0.25 0.23 0.79 -0.75 4.63 4.64 1c4eA7 ASP 30 HB2 -1.58 -0.06 0.13 -0.04 2.71 1.16 1c4eA7 ASP 30 HB3 -0.50 -0.01 0.05 -0.04 2.70 2.20 1c4eA7 HIS 31 H 0.08 0.30 0.14 -0.55 8.41 8.39 1c4eA7 HIS 31 HA -0.08 -0.14 0.77 -0.75 4.63 4.42 1c4eA7 HIS 31 HB2 -0.00 0.03 0.14 -0.04 3.26 3.39 1c4eA7 HIS 31 HB3 -0.03 0.19 -0.18 -0.04 3.20 3.14 1c4eA7 HIS 31 HD2 -0.02 0.08 -0.33 -0.04 6.97 6.66 1c4eA7 HIS 31 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 1c4eA7 LYS 32 H -0.09 0.25 0.14 -0.55 8.42 8.17 1c4eA7 LYS 32 HA -0.00 -0.05 0.53 -0.75 4.32 4.04 1c4eA7 LYS 32 HB2 -0.06 -0.02 -0.12 -0.04 1.87 1.63 1c4eA7 LYS 32 HB3 -0.03 0.32 -0.69 -0.04 1.79 1.34 1c4eA7 LYS 32 HG2 -0.04 0.12 -0.70 -0.04 1.46 0.81 1c4eA7 LYS 32 HG3 -0.11 -0.09 -0.57 -0.04 1.46 0.64 1c4eA7 LYS 32 HD2 -0.04 0.24 -0.44 -0.04 1.69 1.41 1c4eA7 LYS 32 HD3 -0.05 -0.05 -0.18 -0.04 1.68 1.36 1c4eA7 LYS 32 HE2 -0.10 -0.03 -0.14 -0.04 2.99 2.69 1c4eA7 LYS 32 HE3 -0.06 0.08 -0.04 -0.04 2.99 2.93 1c4eA7 CYS 33 H -0.03 0.24 0.09 -0.55 8.50 8.25 1c4eA7 CYS 33 HA -0.03 0.41 0.97 -0.75 4.58 5.17 1c4eA7 CYS 33 HB2 -0.02 0.07 0.04 -0.04 2.97 3.02 1c4eA7 CYS 33 HB3 -0.02 -0.08 -0.21 -0.04 2.97 2.62 1c4eA7 ILE 34 H -0.04 0.43 0.25 -0.55 8.25 8.35 1c4eA7 ILE 34 HA -0.04 0.22 0.90 -0.75 4.18 4.51 1c4eA7 ILE 34 HB -0.04 -0.26 0.20 -0.04 1.89 1.75 1c4eA7 ILE 34 HG12 -0.05 0.07 -0.08 -0.04 1.49 1.39 1c4eA7 ILE 34 HG13 -0.06 0.11 -0.23 -0.04 1.21 0.99 1c4eA7 ILE 34 HG23 -0.06 0.04 -0.03 -0.04 0.93 0.84 1c4eA7 ILE 34 HD13 -0.04 -0.06 0.05 -0.04 0.88 0.79 1c4eA7 GLY 35 H -0.03 0.20 0.06 -0.55 8.43 8.12 1c4eA7 GLY 35 HA2 -0.02 0.30 0.62 -0.51 4.01 4.41 1c4eA7 GLY 35 HA3 -0.02 0.05 0.11 -0.51 4.01 3.64