============================================================================= 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 3.133 -12.258 -5.428 -99.200 -91.000 TYR 13 0.840 -2.730 -12.188 1.507 -99.200 -91.000 TRP 27 1.040 12.501 0.030 0.605 -99.200 -91.000 TRP6 27 1.020 14.578 -0.940 1.163 -99.200 -91.000 TRP 28 1.040 8.341 1.163 3.716 -99.200 -91.000 TRP6 28 1.020 9.499 3.181 3.327 -99.200 -91.000 HIS 30 0.900 4.471 -4.121 -1.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4eA3 GLN 2 H 0.01 0.07 0.11 -0.55 8.47 8.11 1c4eA3 GLN 2 HA 0.00 -0.14 0.21 -0.75 4.36 3.68 1c4eA3 GLN 2 HB2 0.00 0.06 -0.08 -0.04 2.15 2.10 1c4eA3 GLN 2 HB3 0.00 -0.06 0.05 -0.04 2.02 1.97 1c4eA3 GLN 2 HG2 0.00 -0.03 0.05 -0.04 2.40 2.37 1c4eA3 GLN 2 HG3 0.00 0.03 0.09 -0.04 2.39 2.47 1c4eA3 GLN 2 HE21 -0.00 -0.02 0.00 -0.04 6.97 6.90 1c4eA3 GLN 2 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 1c4eA3 CYS 3 H 0.00 0.01 0.03 -0.55 8.50 7.99 1c4eA3 CYS 3 HA 0.01 0.24 0.26 -0.75 4.58 4.33 1c4eA3 CYS 3 HB2 0.00 -0.02 0.10 -0.04 2.97 3.01 1c4eA3 CYS 3 HB3 0.00 0.04 0.09 -0.04 2.97 3.06 1c4eA3 VAL 4 H 0.00 -0.01 0.15 -0.55 8.24 7.82 1c4eA3 VAL 4 HA 0.00 0.13 0.62 -0.75 4.13 4.13 1c4eA3 VAL 4 HB 0.00 -0.25 -0.03 -0.04 2.12 1.80 1c4eA3 VAL 4 HG13 0.00 0.05 -0.17 -0.04 0.97 0.81 1c4eA3 VAL 4 HG23 0.01 -0.02 -0.43 -0.04 0.95 0.47 1c4eA3 LYS 5 H -0.00 0.18 0.09 -0.55 8.42 8.14 1c4eA3 LYS 5 HA -0.00 0.07 0.59 -0.75 4.32 4.22 1c4eA3 LYS 5 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.93 1c4eA3 LYS 5 HB3 -0.00 0.15 -0.05 -0.04 1.79 1.84 1c4eA3 LYS 5 HG2 -0.00 0.02 0.09 -0.04 1.46 1.53 1c4eA3 LYS 5 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.45 1c4eA3 LYS 5 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1c4eA3 LYS 5 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 1c4eA3 LYS 5 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1c4eA3 LYS 5 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 1c4eA3 LYS 6 H -0.01 0.11 0.16 -0.55 8.42 8.13 1c4eA3 LYS 6 HA -0.01 0.04 0.42 -0.75 4.32 4.02 1c4eA3 LYS 6 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.90 1c4eA3 LYS 6 HB3 -0.01 0.00 0.11 -0.04 1.79 1.85 1c4eA3 LYS 6 HG2 -0.02 0.00 -0.09 -0.04 1.46 1.31 1c4eA3 LYS 6 HG3 -0.02 0.05 0.02 -0.04 1.46 1.47 1c4eA3 LYS 6 HD2 -0.02 0.03 -0.10 -0.04 1.69 1.56 1c4eA3 LYS 6 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.50 1c4eA3 LYS 6 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.84 1c4eA3 LYS 6 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1c4eA3 ASP 7 H -0.02 0.32 0.28 -0.55 8.40 8.43 1c4eA3 ASP 7 HA -0.03 0.03 0.36 -0.75 4.63 4.24 1c4eA3 ASP 7 HB2 -0.01 0.20 0.34 -0.04 2.71 3.20 1c4eA3 ASP 7 HB3 -0.02 -0.05 0.16 -0.04 2.70 2.76 1c4eA3 GLU 8 H -0.01 0.22 -0.34 -0.55 8.60 7.92 1c4eA3 GLU 8 HA -0.00 0.11 0.66 -0.75 4.29 4.31 1c4eA3 GLU 8 HB2 -0.00 0.35 0.08 -0.04 2.09 2.48 1c4eA3 GLU 8 HB3 0.00 0.08 0.04 -0.04 1.99 2.07 1c4eA3 GLU 8 HG2 -0.00 0.04 -0.23 -0.04 2.34 2.11 1c4eA3 GLU 8 HG3 -0.00 -0.20 -0.01 -0.04 2.34 2.08 1c4eA3 LEU 9 H 0.01 0.07 0.17 -0.55 8.37 8.06 1c4eA3 LEU 9 HA 0.02 0.36 0.78 -0.75 4.35 4.76 1c4eA3 LEU 9 HB2 0.02 -0.06 0.11 -0.04 1.64 1.66 1c4eA3 LEU 9 HB3 0.03 0.04 0.13 -0.04 1.64 1.81 1c4eA3 LEU 9 HG 0.02 -0.03 0.07 -0.04 1.64 1.66 1c4eA3 LEU 9 HD13 0.05 -0.02 0.05 -0.04 0.93 0.97 1c4eA3 LEU 9 HD23 0.01 0.04 -0.14 -0.04 0.89 0.76 1c4eA3 CYS 10 H 0.06 0.56 0.11 -0.55 8.50 8.69 1c4eA3 CYS 10 HA 0.03 0.07 0.26 -0.75 4.58 4.18 1c4eA3 CYS 10 HB2 0.02 0.13 -0.68 -0.04 2.97 2.40 1c4eA3 CYS 10 HB3 0.04 0.03 -0.46 -0.04 2.97 2.54 1c4eA3 ILE 11 H 0.06 0.19 -0.06 -0.55 8.25 7.89 1c4eA3 ILE 11 HA -0.02 0.23 0.72 -0.75 4.18 4.36 1c4eA3 ILE 11 HB 0.20 -0.16 0.04 -0.04 1.89 1.94 1c4eA3 ILE 11 HG12 0.02 0.21 -0.52 -0.04 1.49 1.16 1c4eA3 ILE 11 HG13 0.05 -0.09 -0.36 -0.04 1.21 0.77 1c4eA3 ILE 11 HG23 0.02 0.03 -0.06 -0.04 0.93 0.88 1c4eA3 ILE 11 HD13 0.08 0.02 -0.11 -0.04 0.88 0.82 1c4eA3 PRO 12 HA -0.09 0.32 0.49 -0.51 4.44 4.65 1c4eA3 PRO 12 HB2 -0.40 0.02 0.11 -0.04 2.28 1.97 1c4eA3 PRO 12 HB3 -0.17 0.06 0.23 -0.04 2.02 2.10 1c4eA3 PRO 12 HG2 0.16 0.00 0.08 -0.04 2.03 2.24 1c4eA3 PRO 12 HG3 0.09 -0.09 0.25 -0.04 2.03 2.23 1c4eA3 PRO 12 HD2 -0.12 0.12 0.08 -0.04 3.68 3.72 1c4eA3 PRO 12 HD3 0.25 0.14 -0.10 -0.04 3.65 3.90 1c4eA3 TYR 13 H 0.05 0.12 -1.50 -0.55 8.29 6.41 1c4eA3 TYR 13 HA -0.05 0.15 0.54 -0.75 4.56 4.44 1c4eA3 TYR 13 HB2 -0.08 -0.07 -0.16 -0.04 3.06 2.71 1c4eA3 TYR 13 HB3 -0.16 -0.00 0.16 -0.04 2.98 2.94 1c4eA3 TYR 13 HD2 -0.05 -0.04 0.04 -0.04 7.15 7.05 1c4eA3 TYR 13 HE2 -0.02 -0.04 0.02 -0.04 6.85 6.77 1c4eA3 TYR 14 H 0.12 0.39 0.31 -0.55 8.29 8.56 1c4eA3 TYR 14 HA 0.04 0.14 0.67 -0.75 4.56 4.65 1c4eA3 TYR 14 HB2 0.02 -0.13 -0.15 -0.04 3.06 2.77 1c4eA3 TYR 14 HB3 0.01 -0.00 -0.06 -0.04 2.98 2.89 1c4eA3 TYR 14 HD2 0.01 -0.04 0.03 -0.04 7.15 7.11 1c4eA3 TYR 14 HE2 0.00 -0.03 0.02 -0.04 6.85 6.80 1c4eA3 LEU 15 H 0.12 0.40 0.41 -0.55 8.37 8.76 1c4eA3 LEU 15 HA 0.07 0.18 0.66 -0.75 4.35 4.50 1c4eA3 LEU 15 HB2 0.04 0.03 -0.00 -0.04 1.64 1.66 1c4eA3 LEU 15 HB3 0.04 0.11 0.17 -0.04 1.64 1.92 1c4eA3 LEU 15 HG 0.12 -0.06 -0.89 -0.04 1.64 0.76 1c4eA3 LEU 15 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 1c4eA3 LEU 15 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1c4eA3 ASP 16 H 0.03 0.31 0.19 -0.55 8.40 8.37 1c4eA3 ASP 16 HA 0.01 0.13 0.85 -0.75 4.63 4.87 1c4eA3 ASP 16 HB2 0.01 0.10 -0.03 -0.04 2.71 2.74 1c4eA3 ASP 16 HB3 0.01 -0.02 0.13 -0.04 2.70 2.77 1c4eA3 CYS 17 H 0.00 -0.10 0.13 -0.55 8.50 7.98 1c4eA3 CYS 17 HA 0.00 0.14 0.58 -0.75 4.58 4.55 1c4eA3 CYS 17 HB2 -0.00 -0.05 -0.44 -0.04 2.97 2.43 1c4eA3 CYS 17 HB3 -0.00 0.08 -0.18 -0.04 2.97 2.82 1c4eA3 CYS 18 H -0.00 0.47 0.24 -0.55 8.50 8.66 1c4eA3 CYS 18 HA 0.00 0.07 0.40 -0.75 4.58 4.30 1c4eA3 CYS 18 HB2 -0.00 -0.26 0.27 -0.04 2.97 2.94 1c4eA3 CYS 18 HB3 -0.00 0.06 0.12 -0.04 2.97 3.11 1c4eA3 GLU 19 H -0.00 0.14 0.11 -0.55 8.60 8.30 1c4eA3 GLU 19 HA -0.00 0.18 0.26 -0.75 4.29 3.97 1c4eA3 GLU 19 HB2 -0.00 0.23 0.21 -0.04 2.09 2.48 1c4eA3 GLU 19 HB3 -0.00 -0.10 -0.26 -0.04 1.99 1.59 1c4eA3 GLU 19 HG2 -0.00 0.04 -0.15 -0.04 2.34 2.19 1c4eA3 GLU 19 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 1c4eA3 PRO 20 HA -0.00 0.14 0.37 -0.51 4.44 4.43 1c4eA3 PRO 20 HB2 -0.01 0.04 0.08 -0.04 2.28 2.35 1c4eA3 PRO 20 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 1c4eA3 PRO 20 HG2 -0.01 -0.01 -0.00 -0.04 2.03 1.97 1c4eA3 PRO 20 HG3 -0.01 0.04 0.08 -0.04 2.03 2.11 1c4eA3 PRO 20 HD2 -0.01 0.04 0.27 -0.04 3.68 3.94 1c4eA3 PRO 20 HD3 -0.00 0.13 0.28 -0.04 3.65 4.01 1c4eA3 LEU 21 H -0.01 0.01 -0.26 -0.55 8.37 7.56 1c4eA3 LEU 21 HA -0.01 0.25 0.53 -0.75 4.35 4.36 1c4eA3 LEU 21 HB2 -0.01 -0.11 -0.18 -0.04 1.64 1.29 1c4eA3 LEU 21 HB3 -0.01 0.03 0.10 -0.04 1.64 1.71 1c4eA3 LEU 21 HG -0.01 -0.06 -0.08 -0.04 1.64 1.45 1c4eA3 LEU 21 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.82 1c4eA3 LEU 21 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1c4eA3 GLU 22 H -0.02 0.13 0.05 -0.55 8.60 8.22 1c4eA3 GLU 22 HA -0.01 0.20 0.80 -0.75 4.29 4.53 1c4eA3 GLU 22 HB2 -0.02 -0.01 -0.17 -0.04 2.09 1.85 1c4eA3 GLU 22 HB3 -0.02 -0.01 -0.13 -0.04 1.99 1.79 1c4eA3 GLU 22 HG2 -0.02 -0.01 -0.05 -0.04 2.34 2.22 1c4eA3 GLU 22 HG3 -0.01 0.17 0.02 -0.04 2.34 2.47 1c4eA3 CYS 23 H -0.01 0.08 0.09 -0.55 8.50 8.12 1c4eA3 CYS 23 HA 0.00 0.17 0.32 -0.75 4.58 4.32 1c4eA3 CYS 23 HB2 0.01 0.05 -0.43 -0.04 2.97 2.56 1c4eA3 CYS 23 HB3 0.00 -0.04 0.33 -0.04 2.97 3.22 1c4eA3 LYS 24 H -0.01 0.62 0.38 -0.55 8.42 8.86 1c4eA3 LYS 24 HA 0.07 0.07 0.55 -0.75 4.32 4.25 1c4eA3 LYS 24 HB2 -0.05 -0.08 0.11 -0.04 1.87 1.81 1c4eA3 LYS 24 HB3 -0.04 0.07 -0.03 -0.04 1.79 1.75 1c4eA3 LYS 24 HG2 -0.03 -0.03 -0.31 -0.04 1.46 1.05 1c4eA3 LYS 24 HG3 -0.03 0.20 -0.35 -0.04 1.46 1.24 1c4eA3 LYS 24 HD2 -0.04 -0.06 -0.10 -0.04 1.69 1.46 1c4eA3 LYS 24 HD3 -0.06 0.08 -0.21 -0.04 1.68 1.45 1c4eA3 LYS 24 HE2 -0.05 -0.05 -0.03 -0.04 2.99 2.82 1c4eA3 LYS 24 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.85 1c4eA3 LYS 25 H -0.11 0.14 0.08 -0.55 8.42 7.98 1c4eA3 LYS 25 HA -0.77 -0.07 0.49 -0.75 4.32 3.22 1c4eA3 LYS 25 HB2 -1.34 0.02 -0.04 -0.04 1.87 0.47 1c4eA3 LYS 25 HB3 -0.28 0.06 0.04 -0.04 1.79 1.57 1c4eA3 LYS 25 HG2 -0.18 0.43 -0.43 -0.04 1.46 1.25 1c4eA3 LYS 25 HG3 -0.42 -0.30 -0.39 -0.04 1.46 0.31 1c4eA3 LYS 25 HD2 -0.02 -0.26 -0.61 -0.04 1.69 0.75 1c4eA3 LYS 25 HD3 -0.34 -0.03 -0.60 -0.04 1.68 0.66 1c4eA3 LYS 25 HE2 0.23 0.07 -0.12 -0.04 2.99 3.13 1c4eA3 LYS 25 HE3 -0.06 -0.05 -0.10 -0.04 2.99 2.74 1c4eA3 VAL 26 H -0.27 0.42 0.41 -0.55 8.24 8.26 1c4eA3 VAL 26 HA -0.11 0.15 0.59 -0.75 4.13 4.00 1c4eA3 VAL 26 HB -0.17 -0.01 -0.02 -0.04 2.12 1.87 1c4eA3 VAL 26 HG13 -0.09 0.01 0.02 -0.04 0.97 0.87 1c4eA3 VAL 26 HG23 -0.11 0.00 -0.09 -0.04 0.95 0.71 1c4eA3 ASN 27 H -0.22 0.06 -0.13 -0.55 8.53 7.69 1c4eA3 ASN 27 HA -0.06 0.26 0.73 -0.75 4.76 4.93 1c4eA3 ASN 27 HB2 -0.09 -0.71 0.32 -0.04 2.88 2.36 1c4eA3 ASN 27 HB3 -0.14 0.14 0.12 -0.04 2.79 2.86 1c4eA3 ASN 27 HD21 -0.34 0.04 -0.06 -0.04 7.03 6.63 1c4eA3 ASN 27 HD22 -0.28 0.06 -0.04 -0.04 7.74 7.45 1c4eA3 TRP 28 H 0.25 -0.13 0.21 -0.55 7.97 7.75 1c4eA3 TRP 28 HA -0.00 0.28 0.85 -0.75 4.62 5.00 1c4eA3 TRP 28 HB2 0.08 0.07 0.09 -0.04 3.23 3.43 1c4eA3 TRP 28 HB3 0.06 -0.00 -0.10 -0.04 3.23 3.15 1c4eA3 TRP 28 HD1 0.48 -0.34 0.10 -0.04 7.22 7.42 1c4eA3 TRP 28 HE1 0.65 0.00 -0.04 -0.04 10.20 10.77 1c4eA3 TRP 28 HE3 0.09 0.02 -0.01 -0.04 7.59 7.65 1c4eA3 TRP 28 HZ2 -0.00 0.00 -0.02 -0.04 7.44 7.38 1c4eA3 TRP 28 HZ3 0.06 0.01 -0.01 -0.04 7.13 7.15 1c4eA3 TRP 28 HH2 0.03 0.01 -0.01 -0.04 7.19 7.17 1c4eA3 TRP 29 H 0.28 -0.33 0.22 -0.55 7.97 7.60 1c4eA3 TRP 29 HA -0.18 0.29 0.86 -0.75 4.62 4.83 1c4eA3 TRP 29 HB2 -0.21 0.08 0.09 -0.04 3.23 3.15 1c4eA3 TRP 29 HB3 -0.38 -0.02 -0.08 -0.04 3.23 2.71 1c4eA3 TRP 29 HD1 0.06 0.01 -0.25 -0.04 7.22 7.00 1c4eA3 TRP 29 HE1 0.08 0.02 -0.07 -0.04 10.20 10.20 1c4eA3 TRP 29 HE3 0.97 -0.03 0.01 -0.04 7.59 8.50 1c4eA3 TRP 29 HZ2 0.08 0.03 -0.01 -0.04 7.44 7.50 1c4eA3 TRP 29 HZ3 0.04 0.03 0.01 -0.04 7.13 7.16 1c4eA3 TRP 29 HH2 0.06 0.03 0.00 -0.04 7.19 7.24 1c4eA3 ASP 30 H -0.70 -0.22 0.16 -0.55 8.40 7.10 1c4eA3 ASP 30 HA -0.22 0.22 0.75 -0.75 4.63 4.63 1c4eA3 ASP 30 HB2 -1.43 -0.03 0.11 -0.04 2.71 1.32 1c4eA3 ASP 30 HB3 -0.49 -0.04 0.11 -0.04 2.70 2.24 1c4eA3 HIS 31 H 0.11 0.30 0.16 -0.55 8.41 8.44 1c4eA3 HIS 31 HA -0.06 -0.14 0.81 -0.75 4.63 4.48 1c4eA3 HIS 31 HB2 -0.00 0.01 0.19 -0.04 3.26 3.42 1c4eA3 HIS 31 HB3 -0.01 0.27 -0.10 -0.04 3.20 3.31 1c4eA3 HIS 31 HD2 -0.01 0.09 -0.30 -0.04 6.97 6.71 1c4eA3 HIS 31 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.67 1c4eA3 LYS 32 H -0.07 0.24 0.24 -0.55 8.42 8.28 1c4eA3 LYS 32 HA 0.01 0.08 0.84 -0.75 4.32 4.50 1c4eA3 LYS 32 HB2 -0.06 -0.05 -0.07 -0.04 1.87 1.66 1c4eA3 LYS 32 HB3 -0.03 -0.01 -0.11 -0.04 1.79 1.60 1c4eA3 LYS 32 HG2 -0.02 0.06 -0.52 -0.04 1.46 0.94 1c4eA3 LYS 32 HG3 -0.07 -0.19 -0.73 -0.04 1.46 0.43 1c4eA3 LYS 32 HD2 -0.03 0.46 -0.45 -0.04 1.69 1.63 1c4eA3 LYS 32 HD3 -0.04 -0.07 -0.18 -0.04 1.68 1.35 1c4eA3 LYS 32 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 1c4eA3 LYS 32 HE3 -0.11 -0.07 -0.13 -0.04 2.99 2.65 1c4eA3 CYS 33 H -0.02 0.13 0.18 -0.55 8.50 8.24 1c4eA3 CYS 33 HA -0.02 0.23 0.74 -0.75 4.58 4.78 1c4eA3 CYS 33 HB2 -0.01 -0.11 0.15 -0.04 2.97 2.96 1c4eA3 CYS 33 HB3 -0.01 -0.04 -0.21 -0.04 2.97 2.67 1c4eA3 ILE 34 H -0.02 0.28 0.23 -0.55 8.25 8.18 1c4eA3 ILE 34 HA -0.03 0.20 0.88 -0.75 4.18 4.47 1c4eA3 ILE 34 HB -0.03 -0.06 0.16 -0.04 1.89 1.92 1c4eA3 ILE 34 HG12 -0.03 -0.00 0.08 -0.04 1.49 1.49 1c4eA3 ILE 34 HG13 -0.05 0.07 -0.11 -0.04 1.21 1.09 1c4eA3 ILE 34 HG23 -0.05 0.05 0.00 -0.04 0.93 0.89 1c4eA3 ILE 34 HD13 -0.05 0.01 -0.39 -0.04 0.88 0.41 1c4eA3 GLY 35 H -0.02 0.26 0.05 -0.55 8.43 8.17 1c4eA3 GLY 35 HA2 -0.01 0.18 0.22 -0.51 4.01 3.88 1c4eA3 GLY 35 HA3 -0.02 0.08 0.11 -0.51 4.01 3.67