============================================================================= 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 3.005 -11.893 -5.448 -99.200 -91.000 TYR 13 0.840 -2.378 -11.751 1.200 -99.200 -91.000 TRP 27 1.040 12.733 0.197 0.285 -99.200 -91.000 TRP6 27 1.020 14.751 -0.970 0.652 -99.200 -91.000 TRP 28 1.040 8.610 1.706 3.450 -99.200 -91.000 TRP6 28 1.020 9.339 3.686 2.392 -99.200 -91.000 HIS 30 0.900 4.733 -4.145 -2.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c4eA12 GLN 2 H 0.01 0.04 0.11 -0.55 8.47 8.09 1c4eA12 GLN 2 HA 0.01 -0.10 0.18 -0.75 4.36 3.70 1c4eA12 GLN 2 HB2 0.01 0.10 -0.07 -0.04 2.15 2.15 1c4eA12 GLN 2 HB3 0.00 -0.08 0.06 -0.04 2.02 1.97 1c4eA12 GLN 2 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 1c4eA12 GLN 2 HG3 0.01 0.01 0.04 -0.04 2.39 2.42 1c4eA12 GLN 2 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1c4eA12 GLN 2 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1c4eA12 CYS 3 H 0.00 0.01 0.04 -0.55 8.50 8.00 1c4eA12 CYS 3 HA 0.00 0.23 0.21 -0.75 4.58 4.27 1c4eA12 CYS 3 HB2 -0.00 -0.04 0.10 -0.04 2.97 2.98 1c4eA12 CYS 3 HB3 0.00 0.04 0.10 -0.04 2.97 3.07 1c4eA12 VAL 4 H -0.00 -0.13 0.21 -0.55 8.24 7.77 1c4eA12 VAL 4 HA -0.00 0.11 0.65 -0.75 4.13 4.14 1c4eA12 VAL 4 HB -0.00 -0.24 -0.05 -0.04 2.12 1.79 1c4eA12 VAL 4 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 1c4eA12 VAL 4 HG23 0.01 0.00 -0.61 -0.04 0.95 0.31 1c4eA12 LYS 5 H -0.00 0.18 0.12 -0.55 8.42 8.15 1c4eA12 LYS 5 HA -0.01 0.04 0.62 -0.75 4.32 4.22 1c4eA12 LYS 5 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.95 1c4eA12 LYS 5 HB3 -0.01 0.16 -0.01 -0.04 1.79 1.89 1c4eA12 LYS 5 HG2 -0.00 0.04 0.05 -0.04 1.46 1.51 1c4eA12 LYS 5 HG3 -0.01 -0.05 0.13 -0.04 1.46 1.50 1c4eA12 LYS 5 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1c4eA12 LYS 5 HD3 -0.00 -0.09 -0.05 -0.04 1.68 1.50 1c4eA12 LYS 5 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1c4eA12 LYS 5 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.93 1c4eA12 LYS 6 H -0.01 0.09 0.18 -0.55 8.42 8.13 1c4eA12 LYS 6 HA -0.02 0.09 0.42 -0.75 4.32 4.06 1c4eA12 LYS 6 HB2 -0.02 0.01 0.06 -0.04 1.87 1.88 1c4eA12 LYS 6 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 1c4eA12 LYS 6 HG2 -0.02 -0.02 -0.05 -0.04 1.46 1.34 1c4eA12 LYS 6 HG3 -0.02 0.02 -0.34 -0.04 1.46 1.09 1c4eA12 LYS 6 HD2 -0.03 -0.04 0.27 -0.04 1.69 1.85 1c4eA12 LYS 6 HD3 -0.03 -0.07 -0.10 -0.04 1.68 1.44 1c4eA12 LYS 6 HE2 -0.04 0.04 0.10 -0.04 2.99 3.06 1c4eA12 LYS 6 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.88 1c4eA12 ASP 7 H -0.03 0.45 0.26 -0.55 8.40 8.53 1c4eA12 ASP 7 HA -0.03 0.01 0.37 -0.75 4.63 4.22 1c4eA12 ASP 7 HB2 -0.02 -0.07 -0.18 -0.04 2.71 2.41 1c4eA12 ASP 7 HB3 -0.01 0.33 0.41 -0.04 2.70 3.38 1c4eA12 GLU 8 H -0.02 0.27 -0.72 -0.55 8.60 7.59 1c4eA12 GLU 8 HA -0.01 0.05 0.71 -0.75 4.29 4.28 1c4eA12 GLU 8 HB2 -0.01 0.25 0.13 -0.04 2.09 2.42 1c4eA12 GLU 8 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 1c4eA12 GLU 8 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1c4eA12 GLU 8 HG3 -0.01 0.10 -0.19 -0.04 2.34 2.20 1c4eA12 LEU 9 H -0.01 0.07 0.16 -0.55 8.37 8.04 1c4eA12 LEU 9 HA -0.02 0.09 0.47 -0.75 4.35 4.13 1c4eA12 LEU 9 HB2 -0.01 -0.06 0.11 -0.04 1.64 1.64 1c4eA12 LEU 9 HB3 -0.01 0.02 0.25 -0.04 1.64 1.87 1c4eA12 LEU 9 HG -0.00 -0.02 0.09 -0.04 1.64 1.66 1c4eA12 LEU 9 HD13 -0.01 -0.02 0.09 -0.04 0.93 0.95 1c4eA12 LEU 9 HD23 -0.02 -0.06 0.01 -0.04 0.89 0.77 1c4eA12 CYS 10 H 0.01 0.49 0.24 -0.55 8.50 8.69 1c4eA12 CYS 10 HA 0.01 0.03 0.18 -0.75 4.58 4.04 1c4eA12 CYS 10 HB2 0.00 0.24 -0.69 -0.04 2.97 2.48 1c4eA12 CYS 10 HB3 0.02 0.03 -0.46 -0.04 2.97 2.52 1c4eA12 ILE 11 H 0.05 0.27 -0.09 -0.55 8.25 7.93 1c4eA12 ILE 11 HA 0.06 0.21 0.66 -0.75 4.18 4.36 1c4eA12 ILE 11 HB 0.25 -0.27 0.25 -0.04 1.89 2.08 1c4eA12 ILE 11 HG12 0.02 -0.19 -0.66 -0.04 1.49 0.62 1c4eA12 ILE 11 HG13 -0.07 0.03 -0.09 -0.04 1.21 1.03 1c4eA12 ILE 11 HG23 0.27 0.05 -0.05 -0.04 0.93 1.16 1c4eA12 ILE 11 HD13 -0.07 0.02 -0.07 -0.04 0.88 0.72 1c4eA12 PRO 12 HA -0.11 0.35 0.49 -0.51 4.44 4.66 1c4eA12 PRO 12 HB2 -0.43 0.04 0.20 -0.04 2.28 2.05 1c4eA12 PRO 12 HB3 -0.08 -0.00 0.25 -0.04 2.02 2.14 1c4eA12 PRO 12 HG2 -0.05 0.07 -0.02 -0.04 2.03 1.98 1c4eA12 PRO 12 HG3 0.34 -0.12 0.07 -0.04 2.03 2.28 1c4eA12 PRO 12 HD2 0.03 0.11 0.09 -0.04 3.68 3.88 1c4eA12 PRO 12 HD3 0.27 0.06 -0.13 -0.04 3.65 3.81 1c4eA12 TYR 13 H 0.10 0.03 -1.40 -0.55 8.29 6.47 1c4eA12 TYR 13 HA -0.03 0.14 0.49 -0.75 4.56 4.41 1c4eA12 TYR 13 HB2 0.04 -0.09 -0.19 -0.04 3.06 2.78 1c4eA12 TYR 13 HB3 -0.09 -0.01 0.11 -0.04 2.98 2.94 1c4eA12 TYR 13 HD2 -0.02 -0.05 -0.00 -0.04 7.15 7.03 1c4eA12 TYR 13 HE2 -0.00 -0.05 0.01 -0.04 6.85 6.77 1c4eA12 TYR 14 H 0.17 0.48 0.15 -0.55 8.29 8.54 1c4eA12 TYR 14 HA 0.04 0.20 0.94 -0.75 4.56 4.99 1c4eA12 TYR 14 HB2 0.02 -0.11 0.14 -0.04 3.06 3.07 1c4eA12 TYR 14 HB3 0.02 0.02 0.08 -0.04 2.98 3.05 1c4eA12 TYR 14 HD2 0.03 -0.05 -0.11 -0.04 7.15 6.97 1c4eA12 TYR 14 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 1c4eA12 LEU 15 H 0.17 -0.02 0.23 -0.55 8.37 8.20 1c4eA12 LEU 15 HA 0.06 0.23 0.85 -0.75 4.35 4.75 1c4eA12 LEU 15 HB2 0.03 0.14 0.13 -0.04 1.64 1.90 1c4eA12 LEU 15 HB3 0.06 0.04 0.08 -0.04 1.64 1.78 1c4eA12 LEU 15 HG 0.02 0.07 -0.04 -0.04 1.64 1.66 1c4eA12 LEU 15 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.94 1c4eA12 LEU 15 HD23 0.05 0.11 -0.06 -0.04 0.89 0.94 1c4eA12 ASP 16 H 0.02 0.30 0.17 -0.55 8.40 8.35 1c4eA12 ASP 16 HA 0.01 0.14 0.83 -0.75 4.63 4.85 1c4eA12 ASP 16 HB2 -0.00 0.13 0.00 -0.04 2.71 2.80 1c4eA12 ASP 16 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.70 1c4eA12 CYS 17 H -0.01 0.04 0.09 -0.55 8.50 8.07 1c4eA12 CYS 17 HA -0.00 0.12 0.68 -0.75 4.58 4.62 1c4eA12 CYS 17 HB2 -0.01 0.06 -0.34 -0.04 2.97 2.64 1c4eA12 CYS 17 HB3 -0.01 0.12 -0.06 -0.04 2.97 2.97 1c4eA12 CYS 18 H -0.00 0.45 0.29 -0.55 8.50 8.68 1c4eA12 CYS 18 HA -0.00 0.06 0.42 -0.75 4.58 4.30 1c4eA12 CYS 18 HB2 -0.00 -0.01 0.20 -0.04 2.97 3.11 1c4eA12 CYS 18 HB3 -0.00 0.04 0.09 -0.04 2.97 3.06 1c4eA12 GLU 19 H -0.01 0.06 0.02 -0.55 8.60 8.13 1c4eA12 GLU 19 HA -0.01 0.12 0.20 -0.75 4.29 3.84 1c4eA12 GLU 19 HB2 -0.01 0.59 0.64 -0.04 2.09 3.28 1c4eA12 GLU 19 HB3 -0.00 -0.10 -0.15 -0.04 1.99 1.70 1c4eA12 GLU 19 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.20 1c4eA12 GLU 19 HG3 -0.01 -0.10 0.16 -0.04 2.34 2.35 1c4eA12 PRO 20 HA -0.01 0.14 0.36 -0.51 4.44 4.42 1c4eA12 PRO 20 HB2 -0.01 0.04 0.08 -0.04 2.28 2.35 1c4eA12 PRO 20 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1c4eA12 PRO 20 HG2 -0.01 -0.02 -0.01 -0.04 2.03 1.96 1c4eA12 PRO 20 HG3 -0.01 0.05 0.08 -0.04 2.03 2.10 1c4eA12 PRO 20 HD2 -0.01 0.03 0.25 -0.04 3.68 3.91 1c4eA12 PRO 20 HD3 -0.01 0.14 0.30 -0.04 3.65 4.04 1c4eA12 LEU 21 H -0.01 0.02 -0.24 -0.55 8.37 7.60 1c4eA12 LEU 21 HA -0.02 0.31 0.48 -0.75 4.35 4.37 1c4eA12 LEU 21 HB2 -0.01 -0.10 -0.15 -0.04 1.64 1.33 1c4eA12 LEU 21 HB3 -0.02 0.00 -0.00 -0.04 1.64 1.58 1c4eA12 LEU 21 HG -0.01 -0.05 -0.07 -0.04 1.64 1.46 1c4eA12 LEU 21 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1c4eA12 LEU 21 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1c4eA12 GLU 22 H -0.03 0.21 0.05 -0.55 8.60 8.29 1c4eA12 GLU 22 HA -0.02 0.24 0.92 -0.75 4.29 4.67 1c4eA12 GLU 22 HB2 -0.03 0.09 -0.12 -0.04 2.09 1.99 1c4eA12 GLU 22 HB3 -0.04 -0.09 0.07 -0.04 1.99 1.88 1c4eA12 GLU 22 HG2 -0.04 -0.02 -0.34 -0.04 2.34 1.89 1c4eA12 GLU 22 HG3 -0.03 0.06 -0.06 -0.04 2.34 2.27 1c4eA12 CYS 23 H -0.02 0.18 0.01 -0.55 8.50 8.13 1c4eA12 CYS 23 HA -0.02 0.16 0.26 -0.75 4.58 4.23 1c4eA12 CYS 23 HB2 -0.00 -0.13 0.02 -0.04 2.97 2.81 1c4eA12 CYS 23 HB3 -0.01 0.08 0.26 -0.04 2.97 3.25 1c4eA12 LYS 24 H -0.04 0.77 0.50 -0.55 8.42 9.10 1c4eA12 LYS 24 HA 0.05 0.05 0.54 -0.75 4.32 4.21 1c4eA12 LYS 24 HB2 -0.07 -0.16 0.13 -0.04 1.87 1.73 1c4eA12 LYS 24 HB3 -0.06 0.08 -0.11 -0.04 1.79 1.66 1c4eA12 LYS 24 HG2 -0.06 -0.03 -0.20 -0.04 1.46 1.13 1c4eA12 LYS 24 HG3 -0.06 0.16 -0.33 -0.04 1.46 1.18 1c4eA12 LYS 24 HD2 -0.06 -0.08 -0.08 -0.04 1.69 1.43 1c4eA12 LYS 24 HD3 -0.10 0.08 -0.28 -0.04 1.68 1.35 1c4eA12 LYS 24 HE2 -0.10 0.15 0.01 -0.04 2.99 3.00 1c4eA12 LYS 24 HE3 -0.15 -0.26 0.05 -0.04 2.99 2.59 1c4eA12 LYS 25 H -0.24 0.14 0.08 -0.55 8.42 7.84 1c4eA12 LYS 25 HA -1.18 -0.09 0.44 -0.75 4.32 2.73 1c4eA12 LYS 25 HB2 -1.54 0.02 0.00 -0.04 1.87 0.30 1c4eA12 LYS 25 HB3 -0.35 0.06 0.04 -0.04 1.79 1.50 1c4eA12 LYS 25 HG2 -0.32 -0.23 -0.51 -0.04 1.46 0.36 1c4eA12 LYS 25 HG3 -0.46 -0.05 -0.44 -0.04 1.46 0.48 1c4eA12 LYS 25 HD2 0.07 -0.04 -0.25 -0.04 1.69 1.43 1c4eA12 LYS 25 HD3 0.04 -0.01 -0.10 -0.04 1.68 1.58 1c4eA12 LYS 25 HE2 -0.12 -0.13 -0.11 -0.04 2.99 2.59 1c4eA12 LYS 25 HE3 0.01 0.34 0.07 -0.04 2.99 3.37 1c4eA12 VAL 26 H -0.33 0.35 0.43 -0.55 8.24 8.14 1c4eA12 VAL 26 HA -0.14 0.16 0.58 -0.75 4.13 3.97 1c4eA12 VAL 26 HB -0.21 -0.02 -0.10 -0.04 2.12 1.76 1c4eA12 VAL 26 HG13 -0.10 0.00 -0.05 -0.04 0.97 0.78 1c4eA12 VAL 26 HG23 -0.15 0.05 -0.19 -0.04 0.95 0.62 1c4eA12 ASN 27 H -0.26 0.15 -0.07 -0.55 8.53 7.80 1c4eA12 ASN 27 HA -0.05 0.26 0.74 -0.75 4.76 4.96 1c4eA12 ASN 27 HB2 -0.15 -0.70 0.33 -0.04 2.88 2.31 1c4eA12 ASN 27 HB3 -0.09 0.13 0.11 -0.04 2.79 2.90 1c4eA12 ASN 27 HD21 -0.28 0.02 -0.20 -0.04 7.03 6.53 1c4eA12 ASN 27 HD22 -0.18 0.33 -0.51 -0.04 7.74 7.34 1c4eA12 TRP 28 H 0.22 -0.21 0.24 -0.55 7.97 7.66 1c4eA12 TRP 28 HA 0.03 0.25 0.75 -0.75 4.62 4.90 1c4eA12 TRP 28 HB2 0.11 0.07 0.08 -0.04 3.23 3.45 1c4eA12 TRP 28 HB3 0.12 -0.01 -0.16 -0.04 3.23 3.14 1c4eA12 TRP 28 HD1 0.97 -0.28 0.10 -0.04 7.22 7.96 1c4eA12 TRP 28 HE1 0.20 0.00 -0.04 -0.04 10.20 10.33 1c4eA12 TRP 28 HE3 0.09 0.02 -0.01 -0.04 7.59 7.65 1c4eA12 TRP 28 HZ2 0.01 0.00 -0.02 -0.04 7.44 7.39 1c4eA12 TRP 28 HZ3 0.06 0.01 -0.01 -0.04 7.13 7.15 1c4eA12 TRP 28 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 1c4eA12 TRP 29 H 0.34 -0.27 0.25 -0.55 7.97 7.74 1c4eA12 TRP 29 HA -0.35 0.30 0.93 -0.75 4.62 4.74 1c4eA12 TRP 29 HB2 -0.17 0.07 0.10 -0.04 3.23 3.19 1c4eA12 TRP 29 HB3 -0.19 -0.01 -0.01 -0.04 3.23 2.98 1c4eA12 TRP 29 HD1 0.04 0.02 -0.18 -0.04 7.22 7.06 1c4eA12 TRP 29 HE1 0.07 0.02 -0.06 -0.04 10.20 10.20 1c4eA12 TRP 29 HE3 0.94 -0.04 0.06 -0.04 7.59 8.51 1c4eA12 TRP 29 HZ2 0.07 0.03 -0.01 -0.04 7.44 7.50 1c4eA12 TRP 29 HZ3 0.08 0.04 0.02 -0.04 7.13 7.23 1c4eA12 TRP 29 HH2 0.06 0.04 0.00 -0.04 7.19 7.25 1c4eA12 ASP 30 H -0.77 -0.21 0.17 -0.55 8.40 7.03 1c4eA12 ASP 30 HA -0.24 0.27 0.93 -0.75 4.63 4.83 1c4eA12 ASP 30 HB2 -1.68 -0.05 0.07 -0.04 2.71 1.01 1c4eA12 ASP 30 HB3 -0.55 -0.02 -0.03 -0.04 2.70 2.06 1c4eA12 HIS 31 H 0.02 0.29 0.12 -0.55 8.41 8.29 1c4eA12 HIS 31 HA -0.11 -0.13 0.92 -0.75 4.63 4.56 1c4eA12 HIS 31 HB2 -0.06 0.04 0.08 -0.04 3.26 3.29 1c4eA12 HIS 31 HB3 -0.05 0.13 -0.27 -0.04 3.20 2.97 1c4eA12 HIS 31 HD2 -0.09 -0.05 -0.58 -0.04 6.97 6.21 1c4eA12 HIS 31 HE1 -0.02 0.05 -0.01 -0.04 7.75 7.72 1c4eA12 LYS 32 H -0.12 0.28 0.09 -0.55 8.42 8.11 1c4eA12 LYS 32 HA -0.02 -0.04 0.38 -0.75 4.32 3.89 1c4eA12 LYS 32 HB2 -0.07 0.01 -0.19 -0.04 1.87 1.58 1c4eA12 LYS 32 HB3 -0.04 0.18 -1.01 -0.04 1.79 0.88 1c4eA12 LYS 32 HG2 -0.06 0.08 -0.57 -0.04 1.46 0.87 1c4eA12 LYS 32 HG3 -0.13 -0.15 -0.61 -0.04 1.46 0.52 1c4eA12 LYS 32 HD2 -0.07 0.05 -0.25 -0.04 1.69 1.38 1c4eA12 LYS 32 HD3 -0.05 0.03 -0.16 -0.04 1.68 1.46 1c4eA12 LYS 32 HE2 -0.12 -0.03 -0.11 -0.04 2.99 2.69 1c4eA12 LYS 32 HE3 -0.20 -0.10 -0.21 -0.04 2.99 2.45 1c4eA12 CYS 33 H -0.04 0.23 0.01 -0.55 8.50 8.15 1c4eA12 CYS 33 HA -0.03 0.19 0.68 -0.75 4.58 4.67 1c4eA12 CYS 33 HB2 -0.02 -0.01 0.11 -0.04 2.97 3.00 1c4eA12 CYS 33 HB3 -0.02 -0.09 -0.21 -0.04 2.97 2.61 1c4eA12 ILE 34 H -0.04 0.34 0.18 -0.55 8.25 8.18 1c4eA12 ILE 34 HA -0.04 0.22 0.90 -0.75 4.18 4.50 1c4eA12 ILE 34 HB -0.04 -0.12 0.18 -0.04 1.89 1.87 1c4eA12 ILE 34 HG12 -0.05 -0.11 0.13 -0.04 1.49 1.42 1c4eA12 ILE 34 HG13 -0.06 0.06 -0.04 -0.04 1.21 1.13 1c4eA12 ILE 34 HG23 -0.07 0.03 -0.02 -0.04 0.93 0.84 1c4eA12 ILE 34 HD13 -0.09 -0.08 -0.37 -0.04 0.88 0.30 1c4eA12 GLY 35 H -0.03 0.32 0.06 -0.55 8.43 8.24 1c4eA12 GLY 35 HA2 -0.02 0.13 0.09 -0.51 4.01 3.69 1c4eA12 GLY 35 HA3 -0.02 0.16 0.48 -0.51 4.01 4.12