============================================================================= 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 3.181 -11.123 -6.019 -99.200 -91.000 TYR 13 0.840 -0.575 -11.590 -1.074 -99.200 -91.000 TRP 27 1.040 12.529 -0.159 0.962 -99.200 -91.000 TRP6 27 1.020 14.590 -1.146 1.554 -99.200 -91.000 TRP 28 1.040 8.311 1.785 3.795 -99.200 -91.000 TRP6 28 1.020 9.446 3.690 2.993 -99.200 -91.000 HIS 30 0.900 4.363 -4.067 -1.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4eA9 GLN 2 H 0.01 0.04 0.11 -0.55 8.47 8.08 1c4eA9 GLN 2 HA 0.01 -0.09 0.17 -0.75 4.36 3.69 1c4eA9 GLN 2 HB2 0.00 -0.03 0.05 -0.04 2.15 2.13 1c4eA9 GLN 2 HB3 0.01 0.03 -0.00 -0.04 2.02 2.01 1c4eA9 GLN 2 HG2 0.00 0.02 -0.08 -0.04 2.40 2.30 1c4eA9 GLN 2 HG3 0.00 -0.40 0.11 -0.04 2.39 2.06 1c4eA9 GLN 2 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 1c4eA9 GLN 2 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1c4eA9 CYS 3 H 0.00 0.01 0.03 -0.55 8.50 8.00 1c4eA9 CYS 3 HA 0.01 0.22 0.24 -0.75 4.58 4.29 1c4eA9 CYS 3 HB2 0.00 -0.02 0.11 -0.04 2.97 3.01 1c4eA9 CYS 3 HB3 0.00 0.03 0.10 -0.04 2.97 3.06 1c4eA9 VAL 4 H 0.00 -0.04 0.17 -0.55 8.24 7.82 1c4eA9 VAL 4 HA 0.00 0.15 0.71 -0.75 4.13 4.23 1c4eA9 VAL 4 HB 0.00 -0.25 -0.03 -0.04 2.12 1.80 1c4eA9 VAL 4 HG13 0.01 0.05 -0.13 -0.04 0.97 0.86 1c4eA9 VAL 4 HG23 0.01 0.01 -0.37 -0.04 0.95 0.56 1c4eA9 LYS 5 H 0.00 0.19 0.10 -0.55 8.42 8.15 1c4eA9 LYS 5 HA -0.00 0.05 0.63 -0.75 4.32 4.25 1c4eA9 LYS 5 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 1c4eA9 LYS 5 HB3 -0.00 0.15 -0.03 -0.04 1.79 1.86 1c4eA9 LYS 5 HG2 -0.00 0.06 0.04 -0.04 1.46 1.52 1c4eA9 LYS 5 HG3 -0.00 -0.05 0.13 -0.04 1.46 1.49 1c4eA9 LYS 5 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1c4eA9 LYS 5 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1c4eA9 LYS 5 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1c4eA9 LYS 5 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1c4eA9 LYS 6 H -0.01 0.11 0.18 -0.55 8.42 8.14 1c4eA9 LYS 6 HA -0.01 0.05 0.42 -0.75 4.32 4.03 1c4eA9 LYS 6 HB2 -0.01 0.04 0.06 -0.04 1.87 1.91 1c4eA9 LYS 6 HB3 -0.01 -0.02 0.15 -0.04 1.79 1.88 1c4eA9 LYS 6 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.36 1c4eA9 LYS 6 HG3 -0.01 0.00 -0.41 -0.04 1.46 1.00 1c4eA9 LYS 6 HD2 -0.02 -0.15 0.13 -0.04 1.69 1.60 1c4eA9 LYS 6 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 1c4eA9 LYS 6 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1c4eA9 LYS 6 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1c4eA9 ASP 7 H -0.02 0.33 0.26 -0.55 8.40 8.43 1c4eA9 ASP 7 HA -0.03 0.02 0.37 -0.75 4.63 4.24 1c4eA9 ASP 7 HB2 -0.01 -0.06 -0.13 -0.04 2.71 2.46 1c4eA9 ASP 7 HB3 -0.01 0.38 0.35 -0.04 2.70 3.38 1c4eA9 GLU 8 H -0.01 0.23 -0.53 -0.55 8.60 7.74 1c4eA9 GLU 8 HA 0.00 0.07 0.70 -0.75 4.29 4.31 1c4eA9 GLU 8 HB2 -0.00 0.45 0.14 -0.04 2.09 2.63 1c4eA9 GLU 8 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1c4eA9 GLU 8 HG2 0.00 0.01 -0.06 -0.04 2.34 2.25 1c4eA9 GLU 8 HG3 0.00 -0.02 -0.12 -0.04 2.34 2.16 1c4eA9 LEU 9 H 0.01 0.04 0.18 -0.55 8.37 8.05 1c4eA9 LEU 9 HA 0.02 0.38 0.78 -0.75 4.35 4.77 1c4eA9 LEU 9 HB2 0.02 -0.08 0.12 -0.04 1.64 1.66 1c4eA9 LEU 9 HB3 0.04 -0.01 0.21 -0.04 1.64 1.84 1c4eA9 LEU 9 HG 0.03 -0.04 0.10 -0.04 1.64 1.69 1c4eA9 LEU 9 HD13 0.04 -0.04 0.12 -0.04 0.93 1.02 1c4eA9 LEU 9 HD23 0.00 -0.08 -0.01 -0.04 0.89 0.76 1c4eA9 CYS 10 H 0.07 0.41 0.09 -0.55 8.50 8.52 1c4eA9 CYS 10 HA 0.04 0.04 0.20 -0.75 4.58 4.11 1c4eA9 CYS 10 HB2 0.03 0.18 -0.76 -0.04 2.97 2.39 1c4eA9 CYS 10 HB3 0.06 0.00 -0.42 -0.04 2.97 2.57 1c4eA9 ILE 11 H 0.10 0.19 -0.11 -0.55 8.25 7.89 1c4eA9 ILE 11 HA 0.14 0.17 0.75 -0.75 4.18 4.48 1c4eA9 ILE 11 HB 0.29 -0.10 0.15 -0.04 1.89 2.19 1c4eA9 ILE 11 HG12 -0.04 0.07 -0.19 -0.04 1.49 1.29 1c4eA9 ILE 11 HG13 0.04 -0.28 -0.85 -0.04 1.21 0.08 1c4eA9 ILE 11 HG23 0.03 0.03 0.01 -0.04 0.93 0.96 1c4eA9 ILE 11 HD13 -0.08 0.00 -0.04 -0.04 0.88 0.72 1c4eA9 PRO 12 HA -0.15 0.35 0.45 -0.51 4.44 4.59 1c4eA9 PRO 12 HB2 -0.40 0.02 -0.00 -0.04 2.28 1.86 1c4eA9 PRO 12 HB3 -0.52 0.03 0.17 -0.04 2.02 1.66 1c4eA9 PRO 12 HG2 0.31 0.02 0.05 -0.04 2.03 2.37 1c4eA9 PRO 12 HG3 0.07 -0.11 0.17 -0.04 2.03 2.12 1c4eA9 PRO 12 HD2 0.18 0.12 0.10 -0.04 3.68 4.04 1c4eA9 PRO 12 HD3 0.40 0.13 -0.23 -0.04 3.65 3.91 1c4eA9 TYR 13 H -0.42 0.17 0.15 -0.55 8.29 7.64 1c4eA9 TYR 13 HA -0.17 -0.01 0.40 -0.75 4.56 4.03 1c4eA9 TYR 13 HB2 -0.97 0.19 0.19 -0.04 3.06 2.43 1c4eA9 TYR 13 HB3 -0.33 -0.04 0.10 -0.04 2.98 2.67 1c4eA9 TYR 13 HD2 -0.20 0.19 -0.17 -0.04 7.15 6.93 1c4eA9 TYR 13 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1c4eA9 TYR 14 H -0.12 0.37 -1.23 -0.55 8.29 6.75 1c4eA9 TYR 14 HA 0.05 0.11 0.80 -0.75 4.56 4.77 1c4eA9 TYR 14 HB2 0.03 -0.22 0.27 -0.04 3.06 3.11 1c4eA9 TYR 14 HB3 0.03 -0.05 0.09 -0.04 2.98 3.01 1c4eA9 TYR 14 HD2 0.05 -0.04 -0.13 -0.04 7.15 6.99 1c4eA9 TYR 14 HE2 0.04 -0.07 -0.04 -0.04 6.85 6.74 1c4eA9 LEU 15 H 0.24 0.08 0.16 -0.55 8.37 8.30 1c4eA9 LEU 15 HA 0.06 0.10 0.46 -0.75 4.35 4.21 1c4eA9 LEU 15 HB2 0.05 0.03 -0.05 -0.04 1.64 1.62 1c4eA9 LEU 15 HB3 0.05 0.07 0.12 -0.04 1.64 1.83 1c4eA9 LEU 15 HG 0.09 -0.02 0.11 -0.04 1.64 1.78 1c4eA9 LEU 15 HD13 0.12 0.01 0.14 -0.04 0.93 1.16 1c4eA9 LEU 15 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1c4eA9 ASP 16 H 0.03 0.24 0.16 -0.55 8.40 8.28 1c4eA9 ASP 16 HA 0.00 0.08 0.81 -0.75 4.63 4.77 1c4eA9 ASP 16 HB2 0.01 0.01 -0.05 -0.04 2.71 2.63 1c4eA9 ASP 16 HB3 -0.00 0.16 -0.03 -0.04 2.70 2.79 1c4eA9 CYS 17 H -0.01 -0.01 0.02 -0.55 8.50 7.96 1c4eA9 CYS 17 HA 0.00 0.12 0.58 -0.75 4.58 4.52 1c4eA9 CYS 17 HB2 -0.01 0.09 -0.73 -0.04 2.97 2.27 1c4eA9 CYS 17 HB3 -0.01 0.05 -0.21 -0.04 2.97 2.76 1c4eA9 CYS 18 H -0.00 0.49 0.26 -0.55 8.50 8.70 1c4eA9 CYS 18 HA -0.00 0.06 0.42 -0.75 4.58 4.30 1c4eA9 CYS 18 HB2 -0.00 -0.12 0.25 -0.04 2.97 3.06 1c4eA9 CYS 18 HB3 -0.00 0.04 0.10 -0.04 2.97 3.07 1c4eA9 GLU 19 H -0.01 0.10 0.09 -0.55 8.60 8.23 1c4eA9 GLU 19 HA -0.01 0.14 0.28 -0.75 4.29 3.94 1c4eA9 GLU 19 HB2 -0.01 0.46 0.02 -0.04 2.09 2.52 1c4eA9 GLU 19 HB3 -0.01 -0.06 -0.09 -0.04 1.99 1.79 1c4eA9 GLU 19 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1c4eA9 GLU 19 HG3 -0.01 -0.07 0.12 -0.04 2.34 2.34 1c4eA9 PRO 20 HA -0.01 0.14 0.34 -0.51 4.44 4.40 1c4eA9 PRO 20 HB2 -0.01 0.04 0.15 -0.04 2.28 2.42 1c4eA9 PRO 20 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1c4eA9 PRO 20 HG2 -0.01 0.04 -0.02 -0.04 2.03 2.00 1c4eA9 PRO 20 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1c4eA9 PRO 20 HD2 -0.01 0.05 0.23 -0.04 3.68 3.90 1c4eA9 PRO 20 HD3 -0.01 0.12 0.28 -0.04 3.65 3.99 1c4eA9 LEU 21 H -0.01 -0.08 -0.22 -0.55 8.37 7.51 1c4eA9 LEU 21 HA -0.02 0.44 0.58 -0.75 4.35 4.61 1c4eA9 LEU 21 HB2 -0.01 -0.09 -0.10 -0.04 1.64 1.39 1c4eA9 LEU 21 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.61 1c4eA9 LEU 21 HG -0.01 -0.04 -0.08 -0.04 1.64 1.47 1c4eA9 LEU 21 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1c4eA9 LEU 21 HD23 -0.02 0.09 -0.09 -0.04 0.89 0.83 1c4eA9 GLU 22 H -0.03 0.16 0.18 -0.55 8.60 8.37 1c4eA9 GLU 22 HA -0.02 0.23 0.84 -0.75 4.29 4.57 1c4eA9 GLU 22 HB2 -0.03 -0.03 -0.18 -0.04 2.09 1.81 1c4eA9 GLU 22 HB3 -0.04 -0.01 -0.19 -0.04 1.99 1.70 1c4eA9 GLU 22 HG2 -0.04 0.00 0.06 -0.04 2.34 2.32 1c4eA9 GLU 22 HG3 -0.03 0.09 -0.10 -0.04 2.34 2.25 1c4eA9 CYS 23 H -0.03 0.18 0.08 -0.55 8.50 8.19 1c4eA9 CYS 23 HA -0.00 0.25 0.57 -0.75 4.58 4.65 1c4eA9 CYS 23 HB2 0.00 -0.21 -0.24 -0.04 2.97 2.48 1c4eA9 CYS 23 HB3 -0.01 0.11 0.28 -0.04 2.97 3.31 1c4eA9 LYS 24 H -0.03 0.61 0.12 -0.55 8.42 8.57 1c4eA9 LYS 24 HA 0.02 0.10 0.55 -0.75 4.32 4.23 1c4eA9 LYS 24 HB2 -0.10 -0.04 0.08 -0.04 1.87 1.77 1c4eA9 LYS 24 HB3 -0.11 0.05 -0.05 -0.04 1.79 1.64 1c4eA9 LYS 24 HG2 -0.07 -0.01 -0.29 -0.04 1.46 1.05 1c4eA9 LYS 24 HG3 -0.06 -0.02 -0.40 -0.04 1.46 0.94 1c4eA9 LYS 24 HD2 -0.06 -0.11 -0.15 -0.04 1.69 1.33 1c4eA9 LYS 24 HD3 -0.09 0.12 -0.33 -0.04 1.68 1.35 1c4eA9 LYS 24 HE2 -0.08 -0.07 -0.03 -0.04 2.99 2.77 1c4eA9 LYS 24 HE3 -0.06 -0.04 -0.06 -0.04 2.99 2.78 1c4eA9 LYS 25 H -0.19 0.14 0.08 -0.55 8.42 7.89 1c4eA9 LYS 25 HA -0.85 -0.06 0.56 -0.75 4.32 3.22 1c4eA9 LYS 25 HB2 -1.97 0.03 -0.04 -0.04 1.87 -0.15 1c4eA9 LYS 25 HB3 -0.33 0.05 0.05 -0.04 1.79 1.51 1c4eA9 LYS 25 HG2 -0.20 0.33 -0.45 -0.04 1.46 1.10 1c4eA9 LYS 25 HG3 -0.47 -0.16 -0.40 -0.04 1.46 0.38 1c4eA9 LYS 25 HD2 0.09 -0.30 -0.57 -0.04 1.69 0.87 1c4eA9 LYS 25 HD3 0.25 0.02 -0.36 -0.04 1.68 1.55 1c4eA9 LYS 25 HE2 0.19 -0.02 -0.05 -0.04 2.99 3.08 1c4eA9 LYS 25 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1c4eA9 VAL 26 H -0.27 0.35 0.38 -0.55 8.24 8.15 1c4eA9 VAL 26 HA -0.12 0.13 0.58 -0.75 4.13 3.96 1c4eA9 VAL 26 HB -0.17 -0.01 -0.05 -0.04 2.12 1.85 1c4eA9 VAL 26 HG13 -0.09 0.01 -0.02 -0.04 0.97 0.84 1c4eA9 VAL 26 HG23 -0.13 -0.06 -0.06 -0.04 0.95 0.67 1c4eA9 ASN 27 H -0.21 0.08 -0.11 -0.55 8.53 7.74 1c4eA9 ASN 27 HA -0.05 0.26 0.72 -0.75 4.76 4.94 1c4eA9 ASN 27 HB2 -0.13 -0.78 0.33 -0.04 2.88 2.27 1c4eA9 ASN 27 HB3 -0.13 0.14 0.13 -0.04 2.79 2.88 1c4eA9 ASN 27 HD21 -0.32 0.04 -0.02 -0.04 7.03 6.69 1c4eA9 ASN 27 HD22 -0.36 0.04 -0.06 -0.04 7.74 7.33 1c4eA9 TRP 28 H 0.30 -0.10 0.21 -0.55 7.97 7.83 1c4eA9 TRP 28 HA 0.05 0.27 0.85 -0.75 4.62 5.04 1c4eA9 TRP 28 HB2 0.11 0.07 0.09 -0.04 3.23 3.45 1c4eA9 TRP 28 HB3 0.10 -0.01 -0.09 -0.04 3.23 3.19 1c4eA9 TRP 28 HD1 0.64 -0.32 0.06 -0.04 7.22 7.56 1c4eA9 TRP 28 HE1 0.37 0.00 -0.05 -0.04 10.20 10.49 1c4eA9 TRP 28 HE3 0.09 0.02 -0.01 -0.04 7.59 7.65 1c4eA9 TRP 28 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 1c4eA9 TRP 28 HZ3 0.06 0.01 -0.01 -0.04 7.13 7.15 1c4eA9 TRP 28 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 1c4eA9 TRP 29 H 0.36 -0.32 0.22 -0.55 7.97 7.69 1c4eA9 TRP 29 HA -0.15 0.29 0.88 -0.75 4.62 4.88 1c4eA9 TRP 29 HB2 -0.11 0.08 0.10 -0.04 3.23 3.25 1c4eA9 TRP 29 HB3 0.01 -0.02 -0.07 -0.04 3.23 3.10 1c4eA9 TRP 29 HD1 0.07 0.02 -0.19 -0.04 7.22 7.08 1c4eA9 TRP 29 HE1 0.09 0.02 -0.06 -0.04 10.20 10.21 1c4eA9 TRP 29 HE3 0.69 -0.04 0.02 -0.04 7.59 8.22 1c4eA9 TRP 29 HZ2 0.08 0.03 -0.01 -0.04 7.44 7.49 1c4eA9 TRP 29 HZ3 0.01 0.03 0.01 -0.04 7.13 7.14 1c4eA9 TRP 29 HH2 0.05 0.03 0.00 -0.04 7.19 7.23 1c4eA9 ASP 30 H -0.59 -0.23 0.14 -0.55 8.40 7.18 1c4eA9 ASP 30 HA -0.20 0.26 0.90 -0.75 4.63 4.84 1c4eA9 ASP 30 HB2 -1.52 -0.06 0.10 -0.04 2.71 1.19 1c4eA9 ASP 30 HB3 -0.47 -0.01 0.06 -0.04 2.70 2.23 1c4eA9 HIS 31 H 0.11 0.30 0.13 -0.55 8.41 8.40 1c4eA9 HIS 31 HA -0.06 -0.17 0.86 -0.75 4.63 4.50 1c4eA9 HIS 31 HB2 0.00 0.02 0.17 -0.04 3.26 3.41 1c4eA9 HIS 31 HB3 0.00 0.25 -0.14 -0.04 3.20 3.27 1c4eA9 HIS 31 HD2 -0.01 -0.05 -0.46 -0.04 6.97 6.40 1c4eA9 HIS 31 HE1 0.07 0.01 -0.03 -0.04 7.75 7.76 1c4eA9 LYS 32 H -0.08 0.26 0.22 -0.55 8.42 8.26 1c4eA9 LYS 32 HA 0.01 0.04 0.62 -0.75 4.32 4.23 1c4eA9 LYS 32 HB2 -0.07 -0.10 -0.23 -0.04 1.87 1.43 1c4eA9 LYS 32 HB3 -0.03 -0.36 -0.07 -0.04 1.79 1.29 1c4eA9 LYS 32 HG2 -0.02 0.13 -1.07 -0.04 1.46 0.46 1c4eA9 LYS 32 HG3 -0.01 0.02 -0.47 -0.04 1.46 0.97 1c4eA9 LYS 32 HD2 -0.04 -0.02 -0.19 -0.04 1.69 1.40 1c4eA9 LYS 32 HD3 -0.09 -0.18 -0.63 -0.04 1.68 0.74 1c4eA9 LYS 32 HE2 -0.12 -0.07 -0.16 -0.04 2.99 2.60 1c4eA9 LYS 32 HE3 -0.06 -0.00 -0.15 -0.04 2.99 2.74 1c4eA9 CYS 33 H -0.02 0.12 0.14 -0.55 8.50 8.19 1c4eA9 CYS 33 HA -0.02 0.53 1.02 -0.75 4.58 5.35 1c4eA9 CYS 33 HB2 -0.01 -0.09 0.13 -0.04 2.97 2.96 1c4eA9 CYS 33 HB3 -0.02 -0.09 -0.11 -0.04 2.97 2.71 1c4eA9 ILE 34 H -0.03 0.00 0.28 -0.55 8.25 7.95 1c4eA9 ILE 34 HA -0.04 0.22 0.86 -0.75 4.18 4.47 1c4eA9 ILE 34 HB -0.04 -0.26 0.16 -0.04 1.89 1.71 1c4eA9 ILE 34 HG12 -0.06 0.08 -0.15 -0.04 1.49 1.31 1c4eA9 ILE 34 HG13 -0.06 0.08 -0.38 -0.04 1.21 0.80 1c4eA9 ILE 34 HG23 -0.05 0.04 -0.04 -0.04 0.93 0.83 1c4eA9 ILE 34 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.74 1c4eA9 GLY 35 H -0.03 0.15 0.04 -0.55 8.43 8.05 1c4eA9 GLY 35 HA2 -0.02 0.17 0.15 -0.51 4.01 3.80 1c4eA9 GLY 35 HA3 -0.02 0.12 0.23 -0.51 4.01 3.83