============================================================================= 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 -1.778 -3.207 0.952 -99.200 -91.000 TRP6 4 1.020 -2.851 -3.374 3.034 -99.200 -91.000 TYR 6 0.840 -3.661 -13.006 4.530 -99.200 -91.000 TYR 11 0.840 -7.096 -5.984 3.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k43A9 ARG 1 H 0.04 0.00 0.05 -0.55 8.46 8.00 1k43A9 ARG 1 HA 0.08 -0.09 0.17 -0.75 4.34 3.75 1k43A9 ARG 1 HB2 0.02 0.00 0.07 -0.04 1.90 1.96 1k43A9 ARG 1 HB3 0.04 0.01 0.13 -0.04 1.80 1.94 1k43A9 ARG 1 HG2 0.03 -0.03 -0.07 -0.04 1.67 1.56 1k43A9 ARG 1 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.60 1k43A9 ARG 1 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 1k43A9 ARG 1 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 1k43A9 GLY 2 H 0.27 0.09 0.01 -0.55 8.43 8.25 1k43A9 GLY 2 HA2 0.14 0.03 0.48 -0.51 4.01 4.15 1k43A9 GLY 2 HA3 0.10 0.12 0.34 -0.51 4.01 4.06 1k43A9 LYS 3 H 0.18 0.27 0.18 -0.55 8.42 8.49 1k43A9 LYS 3 HA -0.15 0.20 0.96 -0.75 4.32 4.58 1k43A9 LYS 3 HB2 -0.02 0.05 -0.15 -0.04 1.87 1.71 1k43A9 LYS 3 HB3 0.03 0.01 0.03 -0.04 1.79 1.82 1k43A9 LYS 3 HG2 -0.03 -0.02 -0.35 -0.04 1.46 1.03 1k43A9 LYS 3 HG3 -0.14 -0.04 -0.17 -0.04 1.46 1.06 1k43A9 LYS 3 HD2 -0.06 0.02 -0.09 -0.04 1.69 1.52 1k43A9 LYS 3 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 1k43A9 LYS 3 HE2 -0.02 -0.04 -0.18 -0.04 2.99 2.71 1k43A9 LYS 3 HE3 -0.05 0.01 -0.10 -0.04 2.99 2.82 1k43A9 TRP 4 H -0.50 0.66 0.26 -0.55 7.97 7.84 1k43A9 TRP 4 HA 0.06 0.16 0.97 -0.75 4.62 5.07 1k43A9 TRP 4 HB2 0.12 0.03 -0.02 -0.04 3.23 3.32 1k43A9 TRP 4 HB3 0.06 0.03 0.05 -0.04 3.23 3.33 1k43A9 TRP 4 HD1 0.04 -0.18 -0.42 -0.04 7.22 6.62 1k43A9 TRP 4 HE1 0.03 -0.08 -0.01 -0.04 10.20 10.10 1k43A9 TRP 4 HE3 0.16 0.01 -0.04 -0.04 7.59 7.68 1k43A9 TRP 4 HZ2 -0.03 0.00 -0.03 -0.04 7.44 7.35 1k43A9 TRP 4 HZ3 -0.54 0.03 -0.03 -0.04 7.13 6.54 1k43A9 TRP 4 HH2 -0.24 0.04 -0.05 -0.04 7.19 6.90 1k43A9 THR 5 H 0.21 0.24 0.14 -0.55 8.28 8.32 1k43A9 THR 5 HA 0.07 0.47 0.97 -0.75 4.39 5.15 1k43A9 THR 5 HB 0.03 -0.04 -0.16 -0.04 4.32 4.11 1k43A9 THR 5 HG23 -0.04 -0.00 -0.29 -0.04 1.22 0.84 1k43A9 TYR 6 H 0.18 0.72 0.18 -0.55 8.29 8.82 1k43A9 TYR 6 HA 0.08 0.14 0.93 -0.75 4.56 4.96 1k43A9 TYR 6 HB2 0.18 0.04 -0.07 -0.04 3.06 3.17 1k43A9 TYR 6 HB3 0.26 0.07 0.08 -0.04 2.98 3.35 1k43A9 TYR 6 HD2 0.14 0.01 0.01 -0.04 7.15 7.27 1k43A9 TYR 6 HE2 0.07 0.01 -0.03 -0.04 6.85 6.86 1k43A9 ASN 7 H -0.19 0.22 0.13 -0.55 8.53 8.14 1k43A9 ASN 7 HA -0.26 0.06 0.33 -0.75 4.76 4.15 1k43A9 ASN 7 HB2 -1.09 -0.03 -0.16 -0.04 2.88 1.55 1k43A9 ASN 7 HB3 -0.41 0.22 0.27 -0.04 2.79 2.83 1k43A9 ASN 7 HD21 -0.13 0.03 0.06 -0.04 7.03 6.94 1k43A9 ASN 7 HD22 -0.09 0.00 0.06 -0.04 7.74 7.66 1k43A9 GLY 8 H -0.08 0.01 -0.43 -0.55 8.43 7.39 1k43A9 GLY 8 HA2 -0.06 -0.00 0.17 -0.51 4.01 3.61 1k43A9 GLY 8 HA3 -0.07 0.19 0.55 -0.51 4.01 4.16 1k43A9 ILE 9 H -0.09 0.32 -0.59 -0.55 8.25 7.33 1k43A9 ILE 9 HA -0.19 0.14 0.77 -0.75 4.18 4.15 1k43A9 ILE 9 HB -0.06 0.06 0.19 -0.04 1.89 2.04 1k43A9 ILE 9 HG12 -0.10 0.09 -0.10 -0.04 1.49 1.34 1k43A9 ILE 9 HG13 -0.02 -0.03 -0.00 -0.04 1.21 1.12 1k43A9 ILE 9 HG23 -0.51 0.02 -0.08 -0.04 0.93 0.31 1k43A9 ILE 9 HD13 -0.09 -0.01 -0.22 -0.04 0.88 0.52 1k43A9 THR 10 H -0.23 0.21 0.16 -0.55 8.28 7.87 1k43A9 THR 10 HA -0.17 0.07 0.61 -0.75 4.39 4.14 1k43A9 THR 10 HB -0.17 0.02 0.10 -0.04 4.32 4.23 1k43A9 THR 10 HG23 -0.13 -0.02 -0.13 -0.04 1.22 0.91 1k43A9 TYR 11 H -0.30 0.59 0.29 -0.55 8.29 8.32 1k43A9 TYR 11 HA -0.55 0.16 0.87 -0.75 4.56 4.28 1k43A9 TYR 11 HB2 -0.73 0.18 0.22 -0.04 3.06 2.69 1k43A9 TYR 11 HB3 -3.19 -0.08 0.07 -0.04 2.98 -0.26 1k43A9 TYR 11 HD2 -0.03 -0.02 -0.01 -0.04 7.15 7.05 1k43A9 TYR 11 HE2 0.10 -0.01 -0.03 -0.04 6.85 6.87 1k43A9 GLU 12 H -0.30 0.24 0.01 -0.55 8.60 8.01 1k43A9 GLU 12 HA -0.32 0.14 0.96 -0.75 4.29 4.32 1k43A9 GLU 12 HB2 -0.11 0.03 0.17 -0.04 2.09 2.14 1k43A9 GLU 12 HB3 -0.07 0.02 0.09 -0.04 1.99 1.99 1k43A9 GLU 12 HG2 -0.11 -0.03 -0.02 -0.04 2.34 2.13 1k43A9 GLU 12 HG3 -0.16 -0.05 -0.07 -0.04 2.34 2.02 1k43A9 GLY 13 H -0.20 0.24 0.03 -0.55 8.43 7.95 1k43A9 GLY 13 HA2 0.43 0.03 0.27 -0.51 4.01 4.23 1k43A9 GLY 13 HA3 0.70 -0.02 0.25 -0.51 4.01 4.43 1k43A9 ARG 14 H 0.18 0.13 -0.19 -0.55 8.46 8.03 1k43A9 ARG 14 HA 0.08 0.17 0.47 -0.75 4.34 4.30 1k43A9 ARG 14 HB2 0.10 -0.03 0.03 -0.04 1.90 1.96 1k43A9 ARG 14 HB3 0.06 0.01 0.06 -0.04 1.80 1.89 1k43A9 ARG 14 HG2 0.06 0.01 -0.02 -0.04 1.67 1.67 1k43A9 ARG 14 HG3 0.05 0.01 0.01 -0.04 1.67 1.69 1k43A9 ARG 14 HD2 0.03 -0.00 0.04 -0.04 3.22 3.25 1k43A9 ARG 14 HD3 0.04 0.02 0.04 -0.04 3.22 3.28