============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 4 1.040 -1.675 -3.099 0.834 -99.200 -91.000 TRP6 4 1.020 -2.530 -3.353 3.005 -99.200 -91.000 TYR 6 0.840 -2.845 -11.126 3.115 -99.200 -91.000 TYR 11 0.840 -6.048 -6.467 3.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k43A1 ARG 1 H -0.07 0.00 -0.00 -0.55 8.46 7.83 1k43A1 ARG 1 HA 0.06 -0.04 0.16 -0.75 4.34 3.77 1k43A1 ARG 1 HB2 0.03 0.01 0.06 -0.04 1.90 1.96 1k43A1 ARG 1 HB3 -0.05 0.01 0.04 -0.04 1.80 1.76 1k43A1 ARG 1 HG2 -0.31 -0.03 -0.02 -0.04 1.67 1.27 1k43A1 ARG 1 HG3 0.08 0.02 0.04 -0.04 1.67 1.78 1k43A1 ARG 1 HD2 -0.05 0.02 0.03 -0.04 3.22 3.18 1k43A1 ARG 1 HD3 -0.14 0.01 0.02 -0.04 3.22 3.06 1k43A1 GLY 2 H 0.14 0.09 0.05 -0.55 8.43 8.16 1k43A1 GLY 2 HA2 0.10 0.03 0.39 -0.51 4.01 4.02 1k43A1 GLY 2 HA3 0.11 0.13 0.44 -0.51 4.01 4.18 1k43A1 LYS 3 H 0.22 0.61 0.42 -0.55 8.42 9.12 1k43A1 LYS 3 HA 0.01 0.05 0.73 -0.75 4.32 4.36 1k43A1 LYS 3 HB2 0.03 0.06 -0.23 -0.04 1.87 1.68 1k43A1 LYS 3 HB3 0.06 -0.01 -0.01 -0.04 1.79 1.78 1k43A1 LYS 3 HG2 -0.05 0.04 -0.20 -0.04 1.46 1.20 1k43A1 LYS 3 HG3 -0.10 -0.03 -0.09 -0.04 1.46 1.19 1k43A1 LYS 3 HD2 0.01 -0.00 -0.10 -0.04 1.69 1.56 1k43A1 LYS 3 HD3 -0.02 -0.04 -0.16 -0.04 1.68 1.42 1k43A1 LYS 3 HE2 -0.07 -0.01 -0.09 -0.04 2.99 2.78 1k43A1 LYS 3 HE3 -0.03 0.02 -0.06 -0.04 2.99 2.88 1k43A1 TRP 4 H -0.35 0.97 0.39 -0.55 7.97 8.44 1k43A1 TRP 4 HA 0.10 0.18 1.02 -0.75 4.62 5.16 1k43A1 TRP 4 HB2 0.20 0.00 -0.01 -0.04 3.23 3.38 1k43A1 TRP 4 HB3 0.07 0.04 0.06 -0.04 3.23 3.37 1k43A1 TRP 4 HD1 0.06 0.02 -0.50 -0.04 7.22 6.76 1k43A1 TRP 4 HE1 0.04 -0.12 -0.11 -0.04 10.20 9.97 1k43A1 TRP 4 HE3 0.04 0.04 -0.04 -0.04 7.59 7.58 1k43A1 TRP 4 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.37 1k43A1 TRP 4 HZ3 -0.80 0.03 -0.04 -0.04 7.13 6.29 1k43A1 TRP 4 HH2 -0.13 0.04 -0.04 -0.04 7.19 7.01 1k43A1 THR 5 H 0.28 0.29 0.17 -0.55 8.28 8.47 1k43A1 THR 5 HA 0.16 0.28 0.88 -0.75 4.39 4.96 1k43A1 THR 5 HB 0.07 0.01 -0.05 -0.04 4.32 4.32 1k43A1 THR 5 HG23 -0.05 -0.00 -0.17 -0.04 1.22 0.95 1k43A1 TYR 6 H 0.04 0.50 0.09 -0.55 8.29 8.36 1k43A1 TYR 6 HA 0.07 0.04 0.50 -0.75 4.56 4.41 1k43A1 TYR 6 HB2 0.09 0.01 0.09 -0.04 3.06 3.21 1k43A1 TYR 6 HB3 0.14 0.12 -0.41 -0.04 2.98 2.79 1k43A1 TYR 6 HD2 0.24 -0.03 -0.20 -0.04 7.15 7.11 1k43A1 TYR 6 HE2 0.22 0.01 -0.06 -0.04 6.85 6.98 1k43A1 ASN 7 H 0.09 0.22 0.14 -0.55 8.53 8.43 1k43A1 ASN 7 HA 0.01 0.07 0.36 -0.75 4.76 4.45 1k43A1 ASN 7 HB2 -0.33 0.06 -0.40 -0.04 2.88 2.16 1k43A1 ASN 7 HB3 -0.23 0.02 0.22 -0.04 2.79 2.77 1k43A1 ASN 7 HD21 -0.03 0.02 0.04 -0.04 7.03 7.02 1k43A1 ASN 7 HD22 0.04 0.00 0.03 -0.04 7.74 7.77 1k43A1 GLY 8 H -0.07 -0.04 -0.59 -0.55 8.43 7.19 1k43A1 GLY 8 HA2 -0.07 0.00 0.20 -0.51 4.01 3.64 1k43A1 GLY 8 HA3 -0.08 0.21 0.65 -0.51 4.01 4.28 1k43A1 ILE 9 H -0.27 0.31 -0.41 -0.55 8.25 7.33 1k43A1 ILE 9 HA -0.30 0.14 0.79 -0.75 4.18 4.05 1k43A1 ILE 9 HB -0.43 0.03 0.13 -0.04 1.89 1.58 1k43A1 ILE 9 HG12 -0.17 0.03 -0.15 -0.04 1.49 1.16 1k43A1 ILE 9 HG13 -0.24 -0.02 -0.18 -0.04 1.21 0.73 1k43A1 ILE 9 HG23 -0.48 0.01 -0.03 -0.04 0.93 0.39 1k43A1 ILE 9 HD13 -0.09 -0.00 -0.00 -0.04 0.88 0.74 1k43A1 THR 10 H -0.32 0.21 0.16 -0.55 8.28 7.78 1k43A1 THR 10 HA -0.21 0.05 0.70 -0.75 4.39 4.18 1k43A1 THR 10 HB -0.21 0.01 0.10 -0.04 4.32 4.18 1k43A1 THR 10 HG23 -0.14 -0.00 -0.09 -0.04 1.22 0.95 1k43A1 TYR 11 H -0.24 0.80 0.38 -0.55 8.29 8.68 1k43A1 TYR 11 HA -0.59 0.14 0.91 -0.75 4.56 4.27 1k43A1 TYR 11 HB2 -0.80 0.14 0.25 -0.04 3.06 2.62 1k43A1 TYR 11 HB3 -3.40 -0.10 0.05 -0.04 2.98 -0.51 1k43A1 TYR 11 HD2 -0.03 -0.02 -0.05 -0.04 7.15 7.01 1k43A1 TYR 11 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.73 1k43A1 GLU 12 H -0.33 0.25 -0.01 -0.55 8.60 7.96 1k43A1 GLU 12 HA -0.26 0.13 0.92 -0.75 4.29 4.32 1k43A1 GLU 12 HB2 -0.15 -0.04 0.05 -0.04 2.09 1.91 1k43A1 GLU 12 HB3 -0.10 0.05 0.19 -0.04 1.99 2.10 1k43A1 GLU 12 HG2 -0.04 0.18 0.07 -0.04 2.34 2.51 1k43A1 GLU 12 HG3 -0.07 -0.05 -0.00 -0.04 2.34 2.18 1k43A1 GLY 13 H -0.45 0.22 -0.31 -0.55 8.43 7.35 1k43A1 GLY 13 HA2 0.24 0.05 0.28 -0.51 4.01 4.07 1k43A1 GLY 13 HA3 0.71 -0.02 0.21 -0.51 4.01 4.40 1k43A1 ARG 14 H 0.27 0.05 -0.21 -0.55 8.46 8.01 1k43A1 ARG 14 HA 0.08 0.31 0.69 -0.75 4.34 4.67 1k43A1 ARG 14 HB2 0.13 -0.07 -0.10 -0.04 1.90 1.82 1k43A1 ARG 14 HB3 0.08 -0.05 0.07 -0.04 1.80 1.87 1k43A1 ARG 14 HG2 0.05 -0.00 0.05 -0.04 1.67 1.73 1k43A1 ARG 14 HG3 0.07 0.17 0.05 -0.04 1.67 1.92 1k43A1 ARG 14 HD2 0.07 -0.06 -0.05 -0.04 3.22 3.14 1k43A1 ARG 14 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21