============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 5 1.040 -1.300 -4.192 2.315 -99.200 -91.000 TRP6 5 1.020 0.805 -3.091 2.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k0cA18 ALA 1 H 0.01 0.00 0.07 -0.55 8.40 7.94 2k0cA18 ALA 1 HA 0.02 -0.04 0.14 -0.75 4.34 3.70 2k0cA18 ALA 1 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 2k0cA18 ILE 2 H 0.03 0.11 0.10 -0.55 8.25 7.94 2k0cA18 ILE 2 HA 0.03 0.10 0.42 -0.75 4.18 3.98 2k0cA18 ILE 2 HB 0.05 -0.07 0.21 -0.04 1.89 2.04 2k0cA18 ILE 2 HG12 0.02 -0.02 0.10 -0.04 1.49 1.56 2k0cA18 ILE 2 HG13 0.02 0.02 0.07 -0.04 1.21 1.28 2k0cA18 ILE 2 HG23 0.04 0.01 -0.05 -0.04 0.93 0.88 2k0cA18 ILE 2 HD13 0.02 0.02 0.01 -0.04 0.88 0.88 2k0cA18 GLY 3 H 0.06 0.02 -0.07 -0.55 8.43 7.89 2k0cA18 GLY 3 HA2 0.09 -0.01 0.26 -0.51 4.01 3.84 2k0cA18 GLY 3 HA3 0.08 0.23 0.45 -0.51 4.01 4.27 2k0cA18 THR 4 H 0.11 -0.04 -0.26 -0.55 8.28 7.54 2k0cA18 THR 4 HA 0.13 0.20 0.85 -0.75 4.39 4.81 2k0cA18 THR 4 HB 0.05 -0.08 0.03 -0.04 4.32 4.28 2k0cA18 THR 4 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 2k0cA18 TRP 5 H -0.29 0.46 0.17 -0.55 7.97 7.76 2k0cA18 TRP 5 HA 0.00 0.12 0.80 -0.75 4.62 4.78 2k0cA18 TRP 5 HB2 0.00 -0.00 -0.03 -0.04 3.23 3.16 2k0cA18 TRP 5 HB3 0.00 0.03 -0.28 -0.04 3.23 2.94 2k0cA18 TRP 5 HD1 0.00 -0.00 -0.29 -0.04 7.22 6.89 2k0cA18 TRP 5 HE1 0.00 0.11 -0.21 -0.04 10.20 10.06 2k0cA18 TRP 5 HE3 0.00 0.03 -0.37 -0.04 7.59 7.21 2k0cA18 TRP 5 HZ2 0.00 -0.05 -0.30 -0.04 7.44 7.06 2k0cA18 TRP 5 HZ3 0.00 -0.09 -0.10 -0.04 7.13 6.90 2k0cA18 TRP 5 HH2 0.00 -0.21 -0.12 -0.04 7.19 6.83 2k0cA18 ASP 6 H 0.15 0.20 0.16 -0.55 8.40 8.36 2k0cA18 ASP 6 HA -0.28 0.00 1.07 -0.75 4.63 4.68 2k0cA18 ASP 6 HB2 -0.05 0.06 -0.13 -0.04 2.71 2.55 2k0cA18 ASP 6 HB3 -0.07 0.01 -0.10 -0.04 2.70 2.50 2k0cA18 CYS 7 H -0.12 0.75 0.41 -0.55 8.50 8.99 2k0cA18 CYS 7 HA 0.20 0.10 0.73 -0.75 4.58 4.85 2k0cA18 CYS 7 HB2 0.12 0.03 0.11 -0.04 2.97 3.19 2k0cA18 CYS 7 HB3 0.02 0.01 0.29 -0.04 2.97 3.24 2k0cA18 ASP 8 H 0.08 0.28 0.21 -0.55 8.40 8.42 2k0cA18 ASP 8 HA 0.02 0.11 0.53 -0.75 4.63 4.55 2k0cA18 ASP 8 HB2 0.03 0.05 0.09 -0.04 2.71 2.83 2k0cA18 ASP 8 HB3 0.04 0.04 0.05 -0.04 2.70 2.79 2k0cA18 THR 9 H 0.06 0.01 -0.20 -0.55 8.28 7.60 2k0cA18 THR 9 HA 0.03 0.12 0.41 -0.75 4.39 4.20 2k0cA18 THR 9 HB 0.05 -0.09 0.06 -0.04 4.32 4.31 2k0cA18 THR 9 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 2k0cA18 CYS 10 H 0.03 0.01 -0.26 -0.55 8.50 7.73 2k0cA18 CYS 10 HA 0.01 0.28 0.77 -0.75 4.58 4.89 2k0cA18 CYS 10 HB2 0.01 0.06 0.07 -0.04 2.97 3.06 2k0cA18 CYS 10 HB3 0.02 0.01 -0.20 -0.04 2.97 2.76 2k0cA18 LEU 11 H 0.01 0.16 -0.37 -0.55 8.37 7.62 2k0cA18 LEU 11 HA -0.01 0.01 0.28 -0.75 4.35 3.88 2k0cA18 LEU 11 HB2 -0.01 0.23 -0.21 -0.04 1.64 1.61 2k0cA18 LEU 11 HB3 -0.01 -0.04 0.18 -0.04 1.64 1.72 2k0cA18 LEU 11 HG 0.00 0.00 -0.23 -0.04 1.64 1.37 2k0cA18 LEU 11 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 2k0cA18 LEU 11 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 2k0cA18 VAL 12 H -0.02 0.29 -0.09 -0.55 8.24 7.88 2k0cA18 VAL 12 HA -0.05 0.21 0.95 -0.75 4.13 4.48 2k0cA18 VAL 12 HB -0.03 -0.13 0.02 -0.04 2.12 1.94 2k0cA18 VAL 12 HG13 -0.08 -0.02 -0.09 -0.04 0.97 0.74 2k0cA18 VAL 12 HG23 -0.02 0.10 -0.16 -0.04 0.95 0.83 2k0cA18 GLN 13 H -0.11 0.22 0.16 -0.55 8.47 8.20 2k0cA18 GLN 13 HA -0.25 -0.03 0.94 -0.75 4.36 4.27 2k0cA18 GLN 13 HB2 -0.12 0.01 0.11 -0.04 2.15 2.11 2k0cA18 GLN 13 HB3 -0.17 0.06 -0.04 -0.04 2.02 1.83 2k0cA18 GLN 13 HG2 -0.09 -0.02 -0.13 -0.04 2.40 2.12 2k0cA18 GLN 13 HG3 -0.08 -0.03 -0.25 -0.04 2.39 1.99 2k0cA18 GLN 13 HE21 -0.04 -0.00 -0.11 -0.04 6.97 6.78 2k0cA18 GLN 13 HE22 -0.03 0.02 -0.06 -0.04 7.69 7.57 2k0cA18 ASN 14 H -0.72 0.51 0.35 -0.55 8.53 8.13 2k0cA18 ASN 14 HA -0.32 0.10 0.95 -0.75 4.76 4.73 2k0cA18 ASN 14 HB2 -1.92 0.08 0.05 -0.04 2.88 1.04 2k0cA18 ASN 14 HB3 -0.43 0.01 -0.02 -0.04 2.79 2.31 2k0cA18 ASN 14 HD21 -0.15 0.05 -0.14 -0.04 7.03 6.76 2k0cA18 ASN 14 HD22 -0.08 -0.16 -0.08 -0.04 7.74 7.38 2k0cA18 LYS 15 H -0.18 0.07 0.14 -0.55 8.42 7.89 2k0cA18 LYS 15 HA -0.13 0.12 0.50 -0.75 4.32 4.06 2k0cA18 LYS 15 HB2 -0.06 -0.04 0.16 -0.04 1.87 1.88 2k0cA18 LYS 15 HB3 -0.02 -0.05 0.10 -0.04 1.79 1.78 2k0cA18 LYS 15 HG2 -0.04 0.04 0.05 -0.04 1.46 1.47 2k0cA18 LYS 15 HG3 -0.07 0.05 0.04 -0.04 1.46 1.43 2k0cA18 LYS 15 HD2 -0.11 -0.08 -0.01 -0.04 1.69 1.45 2k0cA18 LYS 15 HD3 -0.06 0.02 0.03 -0.04 1.68 1.63 2k0cA18 LYS 15 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.87 2k0cA18 LYS 15 HE3 -0.07 -0.00 -0.06 -0.04 2.99 2.81 2k0cA18 PRO 16 HA 0.25 0.21 0.43 -0.51 4.44 4.82 2k0cA18 PRO 16 HB2 0.06 -0.12 0.02 -0.04 2.28 2.20 2k0cA18 PRO 16 HB3 0.10 0.20 0.18 -0.04 2.02 2.46 2k0cA18 PRO 16 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 2k0cA18 PRO 16 HG3 0.08 0.11 -0.36 -0.04 2.03 1.82 2k0cA18 PRO 16 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 2k0cA18 PRO 16 HD3 -0.00 0.05 0.22 -0.04 3.65 3.88 2k0cA18 GLU 17 H 0.04 0.00 -0.29 -0.55 8.60 7.81 2k0cA18 GLU 17 HA 0.05 0.05 0.35 -0.75 4.29 3.99 2k0cA18 GLU 17 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 2k0cA18 GLU 17 HB3 0.02 -0.09 0.00 -0.04 1.99 1.88 2k0cA18 GLU 17 HG2 0.03 0.01 -0.21 -0.04 2.34 2.13 2k0cA18 GLU 17 HG3 0.03 0.02 0.04 -0.04 2.34 2.38 2k0cA18 ALA 18 H 0.06 0.05 -0.46 -0.55 8.40 7.50 2k0cA18 ALA 18 HA 0.07 -0.04 0.26 -0.75 4.34 3.87 2k0cA18 ALA 18 HB3 0.08 -0.02 -0.03 -0.04 1.41 1.40 2k0cA18 VAL 19 H 0.17 -0.09 0.05 -0.55 8.24 7.82 2k0cA18 VAL 19 HA 0.14 -0.02 0.70 -0.75 4.13 4.20 2k0cA18 VAL 19 HB 0.07 -0.10 0.00 -0.04 2.12 2.05 2k0cA18 VAL 19 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.90 2k0cA18 VAL 19 HG23 0.06 0.08 -0.10 -0.04 0.95 0.94 2k0cA18 LYS 20 H 0.12 0.06 0.10 -0.55 8.42 8.15 2k0cA18 LYS 20 HA 0.13 0.26 0.81 -0.75 4.32 4.77 2k0cA18 LYS 20 HB2 0.06 -0.04 0.08 -0.04 1.87 1.92 2k0cA18 LYS 20 HB3 0.06 0.04 0.01 -0.04 1.79 1.86 2k0cA18 LYS 20 HG2 0.03 0.22 -0.13 -0.04 1.46 1.54 2k0cA18 LYS 20 HG3 0.05 -0.15 -0.65 -0.04 1.46 0.67 2k0cA18 LYS 20 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.56 2k0cA18 LYS 20 HD3 0.02 0.03 -0.05 -0.04 1.68 1.64 2k0cA18 LYS 20 HE2 0.01 0.06 -0.06 -0.04 2.99 2.95 2k0cA18 LYS 20 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.87 2k0cA18 CYS 21 H 0.26 0.11 0.09 -0.55 8.50 8.42 2k0cA18 CYS 21 HA 0.08 0.02 0.29 -0.75 4.58 4.21 2k0cA18 CYS 21 HB2 0.28 0.07 0.10 -0.04 2.97 3.37 2k0cA18 CYS 21 HB3 0.12 0.18 -0.50 -0.04 2.97 2.73 2k0cA18 VAL 22 H 0.02 0.09 0.15 -0.55 8.24 7.95 2k0cA18 VAL 22 HA 0.02 0.15 0.42 -0.75 4.13 3.97 2k0cA18 VAL 22 HB -0.00 -0.09 0.15 -0.04 2.12 2.14 2k0cA18 VAL 22 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 2k0cA18 VAL 22 HG23 0.01 0.02 0.09 -0.04 0.95 1.02 2k0cA18 ALA 23 H 0.01 -0.00 -0.11 -0.55 8.40 7.76 2k0cA18 ALA 23 HA 0.01 0.10 0.39 -0.75 4.34 4.09 2k0cA18 ALA 23 HB3 0.01 -0.01 0.03 -0.04 1.41 1.39 2k0cA18 CYS 24 H 0.04 -0.09 -0.49 -0.55 8.50 7.41 2k0cA18 CYS 24 HA 0.03 0.21 0.54 -0.75 4.58 4.61 2k0cA18 CYS 24 HB2 0.03 0.05 -0.02 -0.04 2.97 3.00 2k0cA18 CYS 24 HB3 0.03 0.09 -0.32 -0.04 2.97 2.72 2k0cA18 GLU 25 H 0.04 0.23 -0.16 -0.55 8.60 8.17 2k0cA18 GLU 25 HA 0.09 -0.15 0.13 -0.75 4.29 3.60 2k0cA18 GLU 25 HB2 0.03 -0.04 0.07 -0.04 2.09 2.10 2k0cA18 GLU 25 HB3 0.04 0.02 0.03 -0.04 1.99 2.04 2k0cA18 GLU 25 HG2 0.05 0.02 -0.17 -0.04 2.34 2.19 2k0cA18 GLU 25 HG3 0.04 0.07 0.03 -0.04 2.34 2.43 2k0cA18 THR 26 H 0.16 -0.27 0.28 -0.55 8.28 7.90 2k0cA18 THR 26 HA 0.05 0.10 0.44 -0.75 4.39 4.22 2k0cA18 THR 26 HB -0.03 0.04 0.09 -0.04 4.32 4.38 2k0cA18 THR 26 HG23 0.31 0.03 0.10 -0.04 1.22 1.63 2k0cA18 PRO 27 HA -0.03 0.16 0.50 -0.51 4.44 4.56 2k0cA18 PRO 27 HB2 -0.04 0.01 0.20 -0.04 2.28 2.41 2k0cA18 PRO 27 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 2k0cA18 PRO 27 HG2 -0.05 0.02 -0.02 -0.04 2.03 1.94 2k0cA18 PRO 27 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2k0cA18 PRO 27 HD2 -0.03 0.04 0.15 -0.04 3.68 3.80 2k0cA18 PRO 27 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 2k0cA18 LYS 28 H -0.16 0.04 -0.84 -0.55 8.42 6.91 2k0cA18 LYS 28 HA -0.17 0.21 0.87 -0.75 4.32 4.47 2k0cA18 LYS 28 HB2 -0.24 -0.11 -0.16 -0.04 1.87 1.31 2k0cA18 LYS 28 HB3 -0.59 -0.04 0.07 -0.04 1.79 1.19 2k0cA18 LYS 28 HG2 -0.30 0.04 -0.07 -0.04 1.46 1.10 2k0cA18 LYS 28 HG3 -0.17 0.09 0.04 -0.04 1.46 1.37 2k0cA18 LYS 28 HD2 -0.13 -0.01 -0.06 -0.04 1.69 1.45 2k0cA18 LYS 28 HD3 -0.21 -0.07 -0.05 -0.04 1.68 1.31 2k0cA18 LYS 28 HE2 -0.10 -0.05 -0.02 -0.04 2.99 2.78 2k0cA18 LYS 28 HE3 -0.15 0.03 -0.03 -0.04 2.99 2.79 2k0cA18 PRO 29 HA -0.07 0.23 0.49 -0.51 4.44 4.58 2k0cA18 PRO 29 HB2 -0.05 0.03 -0.01 -0.04 2.28 2.20 2k0cA18 PRO 29 HB3 -0.02 0.00 0.12 -0.04 2.02 2.07 2k0cA18 PRO 29 HG2 -0.05 -0.01 0.04 -0.04 2.03 1.97 2k0cA18 PRO 29 HG3 -0.04 0.03 0.01 -0.04 2.03 1.99 2k0cA18 PRO 29 HD2 -0.11 0.07 0.15 -0.04 3.68 3.74 2k0cA18 PRO 29 HD3 -0.09 0.18 -0.22 -0.04 3.65 3.47 2k0cA18 GLY 30 H 0.03 0.11 0.20 -0.55 8.43 8.23 2k0cA18 GLY 30 HA2 -0.14 0.08 0.71 -0.51 4.01 4.16 2k0cA18 GLY 30 HA3 0.14 0.09 0.27 -0.51 4.01 4.00 2k0cA18 THR 31 H 0.04 0.12 0.16 -0.55 8.28 8.05 2k0cA18 THR 31 HA 0.02 0.14 0.94 -0.75 4.39 4.73 2k0cA18 THR 31 HB 0.01 -0.07 0.12 -0.04 4.32 4.34 2k0cA18 THR 31 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 2k0cA18 GLY 32 H 0.03 0.10 0.10 -0.55 8.43 8.11 2k0cA18 GLY 32 HA2 0.05 0.10 0.47 -0.51 4.01 4.12 2k0cA18 GLY 32 HA3 0.03 -0.00 0.24 -0.51 4.01 3.78 2k0cA18 VAL 33 H 0.03 0.19 0.11 -0.55 8.24 8.01 2k0cA18 VAL 33 HA 0.02 0.13 0.89 -0.75 4.13 4.41 2k0cA18 VAL 33 HB 0.02 0.06 0.10 -0.04 2.12 2.25 2k0cA18 VAL 33 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2k0cA18 VAL 33 HG23 0.02 0.06 -0.17 -0.04 0.95 0.83 2k0cA18 LYS 34 H 0.01 0.14 0.10 -0.55 8.42 8.12 2k0cA18 LYS 34 HA 0.01 0.08 0.39 -0.75 4.32 4.04 2k0cA18 LYS 34 HB2 0.01 -0.08 0.13 -0.04 1.87 1.89 2k0cA18 LYS 34 HB3 0.01 0.03 0.02 -0.04 1.79 1.80 2k0cA18 LYS 34 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 2k0cA18 LYS 34 HG3 0.01 -0.01 0.05 -0.04 1.46 1.46 2k0cA18 LYS 34 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 2k0cA18 LYS 34 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2k0cA18 LYS 34 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2k0cA18 LYS 34 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2k0cA18 ARG 35 H 0.01 -0.03 -0.20 -0.55 8.46 7.69 2k0cA18 ARG 35 HA 0.01 0.25 0.66 -0.75 4.34 4.51 2k0cA18 ARG 35 HB2 0.01 -0.01 0.04 -0.04 1.90 1.89 2k0cA18 ARG 35 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 2k0cA18 ARG 35 HG2 0.00 0.08 -0.12 -0.04 1.67 1.59 2k0cA18 ARG 35 HG3 0.01 -0.11 -0.27 -0.04 1.67 1.26 2k0cA18 ARG 35 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 2k0cA18 ARG 35 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15