============================================================================= 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 3.187 -11.362 -5.405 -99.200 -91.000 TYR 13 0.840 -2.729 -12.229 0.761 -99.200 -91.000 TRP 27 1.040 12.820 0.466 0.129 -99.200 -91.000 TRP6 27 1.020 15.082 -0.031 0.584 -99.200 -91.000 TRP 28 1.040 8.606 1.169 3.442 -99.200 -91.000 TRP6 28 1.020 9.493 3.319 3.043 -99.200 -91.000 HIS 30 0.900 4.571 -4.128 -2.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4eA1 GLN 2 H 0.01 0.02 0.10 -0.55 8.47 8.05 1c4eA1 GLN 2 HA 0.01 -0.09 0.17 -0.75 4.36 3.69 1c4eA1 GLN 2 HB2 0.01 -0.04 0.06 -0.04 2.15 2.14 1c4eA1 GLN 2 HB3 0.01 0.04 0.01 -0.04 2.02 2.03 1c4eA1 GLN 2 HG2 0.01 0.10 -0.00 -0.04 2.40 2.46 1c4eA1 GLN 2 HG3 0.00 -0.04 0.06 -0.04 2.39 2.37 1c4eA1 GLN 2 HE21 0.00 0.20 -0.09 -0.04 6.97 7.04 1c4eA1 GLN 2 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.58 1c4eA1 CYS 3 H 0.01 -0.00 0.03 -0.55 8.50 7.99 1c4eA1 CYS 3 HA 0.01 0.30 0.33 -0.75 4.58 4.46 1c4eA1 CYS 3 HB2 0.00 -0.04 0.04 -0.04 2.97 2.94 1c4eA1 CYS 3 HB3 0.01 0.04 0.07 -0.04 2.97 3.04 1c4eA1 VAL 4 H 0.00 -0.08 0.17 -0.55 8.24 7.79 1c4eA1 VAL 4 HA 0.00 0.14 0.67 -0.75 4.13 4.19 1c4eA1 VAL 4 HB 0.00 -0.23 -0.04 -0.04 2.12 1.80 1c4eA1 VAL 4 HG13 -0.00 0.08 -0.12 -0.04 0.97 0.89 1c4eA1 VAL 4 HG23 0.01 0.06 -0.42 -0.04 0.95 0.56 1c4eA1 LYS 5 H -0.00 0.19 0.11 -0.55 8.42 8.16 1c4eA1 LYS 5 HA -0.00 0.03 0.60 -0.75 4.32 4.19 1c4eA1 LYS 5 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.95 1c4eA1 LYS 5 HB3 -0.01 0.14 -0.03 -0.04 1.79 1.85 1c4eA1 LYS 5 HG2 -0.00 0.07 0.04 -0.04 1.46 1.53 1c4eA1 LYS 5 HG3 -0.00 -0.04 0.11 -0.04 1.46 1.49 1c4eA1 LYS 5 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 1c4eA1 LYS 5 HD3 -0.00 -0.06 -0.02 -0.04 1.68 1.56 1c4eA1 LYS 5 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1c4eA1 LYS 5 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1c4eA1 LYS 6 H -0.01 0.10 0.19 -0.55 8.42 8.15 1c4eA1 LYS 6 HA -0.02 0.04 0.41 -0.75 4.32 4.00 1c4eA1 LYS 6 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1c4eA1 LYS 6 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.85 1c4eA1 LYS 6 HG2 -0.02 0.08 0.08 -0.04 1.46 1.56 1c4eA1 LYS 6 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 1c4eA1 LYS 6 HD2 -0.02 -0.03 -0.41 -0.04 1.69 1.20 1c4eA1 LYS 6 HD3 -0.02 0.01 -0.13 -0.04 1.68 1.50 1c4eA1 LYS 6 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 1c4eA1 LYS 6 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1c4eA1 ASP 7 H -0.03 0.29 0.27 -0.55 8.40 8.38 1c4eA1 ASP 7 HA -0.03 0.01 0.37 -0.75 4.63 4.22 1c4eA1 ASP 7 HB2 -0.02 -0.07 -0.11 -0.04 2.71 2.47 1c4eA1 ASP 7 HB3 -0.01 0.44 0.62 -0.04 2.70 3.71 1c4eA1 GLU 8 H -0.02 0.34 -0.30 -0.55 8.60 8.08 1c4eA1 GLU 8 HA -0.01 0.08 0.71 -0.75 4.29 4.32 1c4eA1 GLU 8 HB2 -0.01 0.24 0.13 -0.04 2.09 2.41 1c4eA1 GLU 8 HB3 -0.01 0.02 0.05 -0.04 1.99 2.02 1c4eA1 GLU 8 HG2 -0.00 0.01 -0.06 -0.04 2.34 2.24 1c4eA1 GLU 8 HG3 -0.01 0.03 -0.10 -0.04 2.34 2.21 1c4eA1 LEU 9 H -0.01 0.06 0.16 -0.55 8.37 8.04 1c4eA1 LEU 9 HA -0.01 0.15 0.63 -0.75 4.35 4.37 1c4eA1 LEU 9 HB2 0.00 -0.06 0.12 -0.04 1.64 1.66 1c4eA1 LEU 9 HB3 0.01 0.03 0.27 -0.04 1.64 1.90 1c4eA1 LEU 9 HG 0.01 -0.02 0.09 -0.04 1.64 1.68 1c4eA1 LEU 9 HD13 0.02 -0.01 0.08 -0.04 0.93 0.99 1c4eA1 LEU 9 HD23 -0.01 -0.05 -0.05 -0.04 0.89 0.74 1c4eA1 CYS 10 H 0.02 0.49 0.22 -0.55 8.50 8.68 1c4eA1 CYS 10 HA 0.00 0.03 0.22 -0.75 4.58 4.08 1c4eA1 CYS 10 HB2 0.01 0.17 -0.68 -0.04 2.97 2.43 1c4eA1 CYS 10 HB3 0.02 0.03 -0.42 -0.04 2.97 2.57 1c4eA1 ILE 11 H 0.03 0.19 -0.01 -0.55 8.25 7.91 1c4eA1 ILE 11 HA -0.04 0.21 0.75 -0.75 4.18 4.35 1c4eA1 ILE 11 HB 0.09 -0.10 -0.02 -0.04 1.89 1.81 1c4eA1 ILE 11 HG12 -0.08 0.15 -0.35 -0.04 1.49 1.18 1c4eA1 ILE 11 HG13 -0.04 -0.19 -0.45 -0.04 1.21 0.49 1c4eA1 ILE 11 HG23 -0.04 0.04 -0.04 -0.04 0.93 0.85 1c4eA1 ILE 11 HD13 -0.27 0.01 -0.09 -0.04 0.88 0.49 1c4eA1 PRO 12 HA -0.16 0.14 0.50 -0.51 4.44 4.41 1c4eA1 PRO 12 HB2 -1.48 0.06 0.02 -0.04 2.28 0.85 1c4eA1 PRO 12 HB3 -0.21 -0.04 0.11 -0.04 2.02 1.85 1c4eA1 PRO 12 HG2 -0.47 0.06 0.11 -0.04 2.03 1.69 1c4eA1 PRO 12 HG3 -0.17 0.01 0.03 -0.04 2.03 1.87 1c4eA1 PRO 12 HD2 -0.26 0.13 0.16 -0.04 3.68 3.67 1c4eA1 PRO 12 HD3 0.25 0.09 -0.04 -0.04 3.65 3.90 1c4eA1 TYR 13 H 0.06 0.20 0.26 -0.55 8.29 8.26 1c4eA1 TYR 13 HA -0.03 0.01 0.32 -0.75 4.56 4.10 1c4eA1 TYR 13 HB2 -0.06 0.12 0.39 -0.04 3.06 3.47 1c4eA1 TYR 13 HB3 -0.08 -0.05 0.19 -0.04 2.98 3.00 1c4eA1 TYR 13 HD2 0.00 -0.00 -0.04 -0.04 7.15 7.07 1c4eA1 TYR 13 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.78 1c4eA1 TYR 14 H 0.13 0.22 0.02 -0.55 8.29 8.10 1c4eA1 TYR 14 HA 0.04 0.16 0.83 -0.75 4.56 4.84 1c4eA1 TYR 14 HB2 -0.01 0.03 -0.17 -0.04 3.06 2.87 1c4eA1 TYR 14 HB3 0.01 -0.05 0.03 -0.04 2.98 2.93 1c4eA1 TYR 14 HD2 0.01 -0.00 -0.14 -0.04 7.15 6.97 1c4eA1 TYR 14 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.77 1c4eA1 LEU 15 H 0.16 0.20 0.23 -0.55 8.37 8.42 1c4eA1 LEU 15 HA 0.08 0.23 0.90 -0.75 4.35 4.80 1c4eA1 LEU 15 HB2 0.04 0.01 -0.04 -0.04 1.64 1.61 1c4eA1 LEU 15 HB3 0.04 0.09 0.12 -0.04 1.64 1.86 1c4eA1 LEU 15 HG 0.07 0.00 -0.08 -0.04 1.64 1.59 1c4eA1 LEU 15 HD13 0.05 0.00 0.09 -0.04 0.93 1.04 1c4eA1 LEU 15 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.81 1c4eA1 ASP 16 H 0.04 0.31 0.20 -0.55 8.40 8.40 1c4eA1 ASP 16 HA 0.03 0.12 0.93 -0.75 4.63 4.95 1c4eA1 ASP 16 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 1c4eA1 ASP 16 HB3 0.03 0.02 -0.10 -0.04 2.70 2.62 1c4eA1 CYS 17 H 0.01 -0.09 0.13 -0.55 8.50 8.00 1c4eA1 CYS 17 HA 0.01 0.14 0.62 -0.75 4.58 4.60 1c4eA1 CYS 17 HB2 -0.00 0.00 -0.46 -0.04 2.97 2.47 1c4eA1 CYS 17 HB3 -0.00 0.09 -0.09 -0.04 2.97 2.93 1c4eA1 CYS 18 H 0.00 0.42 0.25 -0.55 8.50 8.62 1c4eA1 CYS 18 HA 0.00 0.09 0.43 -0.75 4.58 4.35 1c4eA1 CYS 18 HB2 -0.00 -0.18 0.28 -0.04 2.97 3.03 1c4eA1 CYS 18 HB3 0.00 0.06 0.11 -0.04 2.97 3.11 1c4eA1 GLU 19 H -0.00 0.13 0.12 -0.55 8.60 8.31 1c4eA1 GLU 19 HA -0.00 0.13 0.31 -0.75 4.29 3.98 1c4eA1 GLU 19 HB2 0.00 0.38 -0.09 -0.04 2.09 2.34 1c4eA1 GLU 19 HB3 0.00 -0.05 -0.09 -0.04 1.99 1.81 1c4eA1 GLU 19 HG2 0.00 -0.09 0.17 -0.04 2.34 2.39 1c4eA1 GLU 19 HG3 0.00 0.07 0.10 -0.04 2.34 2.47 1c4eA1 PRO 20 HA -0.00 0.14 0.35 -0.51 4.44 4.42 1c4eA1 PRO 20 HB2 -0.00 0.02 0.16 -0.04 2.28 2.42 1c4eA1 PRO 20 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 1c4eA1 PRO 20 HG2 -0.01 0.03 -0.02 -0.04 2.03 2.00 1c4eA1 PRO 20 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1c4eA1 PRO 20 HD2 -0.01 0.06 0.23 -0.04 3.68 3.93 1c4eA1 PRO 20 HD3 -0.00 0.12 0.28 -0.04 3.65 4.01 1c4eA1 LEU 21 H -0.00 -0.08 -0.22 -0.55 8.37 7.52 1c4eA1 LEU 21 HA -0.01 0.45 0.61 -0.75 4.35 4.64 1c4eA1 LEU 21 HB2 -0.01 -0.14 -0.13 -0.04 1.64 1.32 1c4eA1 LEU 21 HB3 -0.01 -0.09 -0.01 -0.04 1.64 1.48 1c4eA1 LEU 21 HG -0.01 -0.06 -0.07 -0.04 1.64 1.46 1c4eA1 LEU 21 HD13 -0.01 0.02 0.06 -0.04 0.93 0.96 1c4eA1 LEU 21 HD23 -0.01 0.05 -0.04 -0.04 0.89 0.85 1c4eA1 GLU 22 H -0.02 0.08 -0.28 -0.55 8.60 7.84 1c4eA1 GLU 22 HA -0.00 0.21 0.75 -0.75 4.29 4.49 1c4eA1 GLU 22 HB2 -0.01 0.10 -0.23 -0.04 2.09 1.91 1c4eA1 GLU 22 HB3 -0.02 -0.10 -0.01 -0.04 1.99 1.82 1c4eA1 GLU 22 HG2 -0.00 -0.01 -0.31 -0.04 2.34 1.98 1c4eA1 GLU 22 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 1c4eA1 CYS 23 H 0.00 0.05 0.06 -0.55 8.50 8.06 1c4eA1 CYS 23 HA -0.01 0.19 0.33 -0.75 4.58 4.34 1c4eA1 CYS 23 HB2 0.01 0.00 -0.31 -0.04 2.97 2.63 1c4eA1 CYS 23 HB3 0.02 -0.06 0.31 -0.04 2.97 3.20 1c4eA1 LYS 24 H -0.04 0.56 0.44 -0.55 8.42 8.82 1c4eA1 LYS 24 HA -0.00 0.08 0.50 -0.75 4.32 4.14 1c4eA1 LYS 24 HB2 -0.08 -0.14 0.13 -0.04 1.87 1.73 1c4eA1 LYS 24 HB3 -0.02 0.05 -0.06 -0.04 1.79 1.72 1c4eA1 LYS 24 HG2 -0.01 -0.06 -0.33 -0.04 1.46 1.02 1c4eA1 LYS 24 HG3 -0.04 0.37 -0.23 -0.04 1.46 1.52 1c4eA1 LYS 24 HD2 -0.04 -0.14 -0.06 -0.04 1.69 1.41 1c4eA1 LYS 24 HD3 -0.08 0.22 -0.16 -0.04 1.68 1.61 1c4eA1 LYS 24 HE2 -0.04 0.08 -0.01 -0.04 2.99 2.97 1c4eA1 LYS 24 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.86 1c4eA1 LYS 25 H -0.28 0.13 0.08 -0.55 8.42 7.80 1c4eA1 LYS 25 HA -1.10 -0.03 0.51 -0.75 4.32 2.94 1c4eA1 LYS 25 HB2 -1.15 0.02 -0.02 -0.04 1.87 0.68 1c4eA1 LYS 25 HB3 -0.29 0.03 0.07 -0.04 1.79 1.56 1c4eA1 LYS 25 HG2 -0.18 0.16 -0.42 -0.04 1.46 0.98 1c4eA1 LYS 25 HG3 -0.37 -0.10 -0.40 -0.04 1.46 0.55 1c4eA1 LYS 25 HD2 0.10 -0.03 -0.20 -0.04 1.69 1.51 1c4eA1 LYS 25 HD3 0.18 0.01 -0.26 -0.04 1.68 1.57 1c4eA1 LYS 25 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.97 1c4eA1 LYS 25 HE3 -0.06 -0.07 -0.03 -0.04 2.99 2.79 1c4eA1 VAL 26 H -0.29 0.39 0.41 -0.55 8.24 8.19 1c4eA1 VAL 26 HA -0.13 0.14 0.58 -0.75 4.13 3.97 1c4eA1 VAL 26 HB -0.18 -0.01 -0.10 -0.04 2.12 1.79 1c4eA1 VAL 26 HG13 -0.09 0.01 -0.05 -0.04 0.97 0.80 1c4eA1 VAL 26 HG23 -0.14 0.05 -0.14 -0.04 0.95 0.69 1c4eA1 ASN 27 H -0.19 0.15 -0.07 -0.55 8.53 7.88 1c4eA1 ASN 27 HA -0.06 0.26 0.73 -0.75 4.76 4.94 1c4eA1 ASN 27 HB2 -0.04 -0.67 0.33 -0.04 2.88 2.45 1c4eA1 ASN 27 HB3 -0.16 0.16 0.10 -0.04 2.79 2.85 1c4eA1 ASN 27 HD21 -0.35 0.08 -0.04 -0.04 7.03 6.68 1c4eA1 ASN 27 HD22 -0.47 0.03 -0.05 -0.04 7.74 7.21 1c4eA1 TRP 28 H 0.34 -0.04 0.21 -0.55 7.97 7.92 1c4eA1 TRP 28 HA 0.04 0.29 0.90 -0.75 4.62 5.09 1c4eA1 TRP 28 HB2 0.09 0.06 0.10 -0.04 3.23 3.45 1c4eA1 TRP 28 HB3 0.08 -0.00 -0.05 -0.04 3.23 3.22 1c4eA1 TRP 28 HD1 0.46 -0.37 0.10 -0.04 7.22 7.36 1c4eA1 TRP 28 HE1 0.64 -0.00 -0.04 -0.04 10.20 10.75 1c4eA1 TRP 28 HE3 0.08 0.02 -0.00 -0.04 7.59 7.65 1c4eA1 TRP 28 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 1c4eA1 TRP 28 HZ3 0.05 0.01 -0.01 -0.04 7.13 7.14 1c4eA1 TRP 28 HH2 0.03 0.01 -0.01 -0.04 7.19 7.17 1c4eA1 TRP 29 H 0.41 -0.29 0.20 -0.55 7.97 7.74 1c4eA1 TRP 29 HA -0.11 0.28 0.86 -0.75 4.62 4.89 1c4eA1 TRP 29 HB2 -0.15 0.08 0.08 -0.04 3.23 3.20 1c4eA1 TRP 29 HB3 -0.09 -0.03 -0.09 -0.04 3.23 2.98 1c4eA1 TRP 29 HD1 0.06 0.02 -0.27 -0.04 7.22 6.98 1c4eA1 TRP 29 HE1 0.08 0.02 -0.06 -0.04 10.20 10.19 1c4eA1 TRP 29 HE3 0.81 -0.03 0.02 -0.04 7.59 8.35 1c4eA1 TRP 29 HZ2 0.08 0.03 -0.01 -0.04 7.44 7.49 1c4eA1 TRP 29 HZ3 0.01 0.03 0.01 -0.04 7.13 7.14 1c4eA1 TRP 29 HH2 0.05 0.03 0.00 -0.04 7.19 7.23 1c4eA1 ASP 30 H -0.72 -0.18 0.17 -0.55 8.40 7.13 1c4eA1 ASP 30 HA -0.21 0.22 0.77 -0.75 4.63 4.65 1c4eA1 ASP 30 HB2 -1.56 -0.05 0.12 -0.04 2.71 1.18 1c4eA1 ASP 30 HB3 -0.48 -0.01 -0.01 -0.04 2.70 2.15 1c4eA1 HIS 31 H 0.07 0.27 0.18 -0.55 8.41 8.39 1c4eA1 HIS 31 HA -0.09 -0.11 0.95 -0.75 4.63 4.63 1c4eA1 HIS 31 HB2 -0.05 0.05 0.13 -0.04 3.26 3.35 1c4eA1 HIS 31 HB3 -0.06 0.11 -0.27 -0.04 3.20 2.94 1c4eA1 HIS 31 HD2 -0.05 -0.04 -0.64 -0.04 6.97 6.20 1c4eA1 HIS 31 HE1 -0.11 0.02 -0.04 -0.04 7.75 7.58 1c4eA1 LYS 32 H -0.11 0.28 0.15 -0.55 8.42 8.18 1c4eA1 LYS 32 HA -0.01 -0.02 0.58 -0.75 4.32 4.12 1c4eA1 LYS 32 HB2 -0.07 -0.04 -0.15 -0.04 1.87 1.56 1c4eA1 LYS 32 HB3 -0.04 0.06 -0.20 -0.04 1.79 1.57 1c4eA1 LYS 32 HG2 -0.03 0.00 -0.63 -0.04 1.46 0.76 1c4eA1 LYS 32 HG3 -0.04 0.11 -0.80 -0.04 1.46 0.69 1c4eA1 LYS 32 HD2 -0.10 -0.05 -0.22 -0.04 1.69 1.28 1c4eA1 LYS 32 HD3 -0.12 -0.07 -0.29 -0.04 1.68 1.15 1c4eA1 LYS 32 HE2 -0.05 0.09 -0.25 -0.04 2.99 2.74 1c4eA1 LYS 32 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 1c4eA1 CYS 33 H -0.03 0.22 0.10 -0.55 8.50 8.24 1c4eA1 CYS 33 HA -0.03 0.13 0.67 -0.75 4.58 4.59 1c4eA1 CYS 33 HB2 -0.02 -0.03 0.08 -0.04 2.97 2.96 1c4eA1 CYS 33 HB3 -0.02 -0.05 -0.20 -0.04 2.97 2.67 1c4eA1 ILE 34 H -0.03 0.31 0.07 -0.55 8.25 8.05 1c4eA1 ILE 34 HA -0.04 0.24 0.88 -0.75 4.18 4.51 1c4eA1 ILE 34 HB -0.04 -0.51 0.24 -0.04 1.89 1.54 1c4eA1 ILE 34 HG12 -0.04 0.15 0.13 -0.04 1.49 1.69 1c4eA1 ILE 34 HG13 -0.06 0.06 -0.08 -0.04 1.21 1.10 1c4eA1 ILE 34 HG23 -0.06 0.04 -0.04 -0.04 0.93 0.83 1c4eA1 ILE 34 HD13 -0.08 0.05 -0.56 -0.04 0.88 0.25 1c4eA1 GLY 35 H -0.02 0.21 0.05 -0.55 8.43 8.12 1c4eA1 GLY 35 HA2 -0.01 0.23 0.17 -0.51 4.01 3.89 1c4eA1 GLY 35 HA3 -0.01 0.10 0.15 -0.51 4.01 3.74