============================================================================= 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 -1.965 -3.472 1.663 -99.200 -91.000 TRP6 4 1.020 -3.402 -3.609 3.515 -99.200 -91.000 TYR 6 0.840 -4.744 -13.147 4.951 -99.200 -91.000 TYR 11 0.840 -7.762 -6.112 3.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k43A10 ARG 1 H 0.02 0.00 0.02 -0.55 8.46 7.94 1k43A10 ARG 1 HA 0.04 -0.11 0.17 -0.75 4.34 3.68 1k43A10 ARG 1 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 1k43A10 ARG 1 HB3 0.04 -0.04 0.06 -0.04 1.80 1.81 1k43A10 ARG 1 HG2 0.02 -0.03 0.02 -0.04 1.67 1.65 1k43A10 ARG 1 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 1k43A10 ARG 1 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 1k43A10 ARG 1 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1k43A10 GLY 2 H 0.06 0.03 0.02 -0.55 8.43 7.99 1k43A10 GLY 2 HA2 0.13 -0.06 0.39 -0.51 4.01 3.96 1k43A10 GLY 2 HA3 0.15 0.31 0.29 -0.51 4.01 4.25 1k43A10 LYS 3 H 0.22 0.23 0.13 -0.55 8.42 8.44 1k43A10 LYS 3 HA -0.13 0.13 0.58 -0.75 4.32 4.15 1k43A10 LYS 3 HB2 -0.01 0.19 -0.29 -0.04 1.87 1.72 1k43A10 LYS 3 HB3 0.03 -0.05 -0.12 -0.04 1.79 1.61 1k43A10 LYS 3 HG2 -0.12 -0.05 -0.21 -0.04 1.46 1.04 1k43A10 LYS 3 HG3 -0.09 0.02 -0.14 -0.04 1.46 1.21 1k43A10 LYS 3 HD2 0.02 -0.02 -0.21 -0.04 1.69 1.44 1k43A10 LYS 3 HD3 -0.02 -0.05 -0.26 -0.04 1.68 1.30 1k43A10 LYS 3 HE2 -0.04 0.01 -0.11 -0.04 2.99 2.80 1k43A10 LYS 3 HE3 -0.02 0.02 -0.11 -0.04 2.99 2.84 1k43A10 TRP 4 H -0.48 0.59 0.22 -0.55 7.97 7.75 1k43A10 TRP 4 HA 0.06 0.16 0.95 -0.75 4.62 5.04 1k43A10 TRP 4 HB2 0.12 0.01 -0.02 -0.04 3.23 3.31 1k43A10 TRP 4 HB3 0.06 0.03 0.06 -0.04 3.23 3.34 1k43A10 TRP 4 HD1 0.04 -0.09 -0.32 -0.04 7.22 6.82 1k43A10 TRP 4 HE1 0.03 -0.11 0.05 -0.04 10.20 10.13 1k43A10 TRP 4 HE3 0.20 0.00 -0.04 -0.04 7.59 7.71 1k43A10 TRP 4 HZ2 -0.02 -0.04 -0.02 -0.04 7.44 7.32 1k43A10 TRP 4 HZ3 -0.50 0.02 -0.03 -0.04 7.13 6.58 1k43A10 TRP 4 HH2 -0.24 0.02 -0.04 -0.04 7.19 6.89 1k43A10 THR 5 H 0.21 0.24 0.14 -0.55 8.28 8.32 1k43A10 THR 5 HA 0.05 0.47 0.97 -0.75 4.39 5.12 1k43A10 THR 5 HB 0.03 -0.05 -0.16 -0.04 4.32 4.09 1k43A10 THR 5 HG23 -0.05 -0.00 -0.30 -0.04 1.22 0.82 1k43A10 TYR 6 H 0.15 0.70 0.17 -0.55 8.29 8.77 1k43A10 TYR 6 HA 0.08 0.13 0.92 -0.75 4.56 4.94 1k43A10 TYR 6 HB2 0.18 0.05 -0.07 -0.04 3.06 3.17 1k43A10 TYR 6 HB3 0.26 0.07 0.08 -0.04 2.98 3.34 1k43A10 TYR 6 HD2 0.15 0.01 0.01 -0.04 7.15 7.28 1k43A10 TYR 6 HE2 0.08 0.01 -0.03 -0.04 6.85 6.87 1k43A10 ASN 7 H -0.14 0.22 0.13 -0.55 8.53 8.19 1k43A10 ASN 7 HA -0.24 0.06 0.33 -0.75 4.76 4.17 1k43A10 ASN 7 HB2 -1.15 -0.03 -0.20 -0.04 2.88 1.45 1k43A10 ASN 7 HB3 -0.45 0.19 0.28 -0.04 2.79 2.77 1k43A10 ASN 7 HD21 -0.27 0.01 0.02 -0.04 7.03 6.75 1k43A10 ASN 7 HD22 -0.12 0.00 0.04 -0.04 7.74 7.62 1k43A10 GLY 8 H -0.08 0.01 -0.42 -0.55 8.43 7.40 1k43A10 GLY 8 HA2 -0.06 0.00 0.17 -0.51 4.01 3.61 1k43A10 GLY 8 HA3 -0.08 0.19 0.55 -0.51 4.01 4.15 1k43A10 ILE 9 H -0.12 0.30 -0.60 -0.55 8.25 7.28 1k43A10 ILE 9 HA -0.22 0.14 0.77 -0.75 4.18 4.12 1k43A10 ILE 9 HB -0.12 0.08 0.19 -0.04 1.89 2.00 1k43A10 ILE 9 HG12 -0.14 0.03 -0.21 -0.04 1.49 1.13 1k43A10 ILE 9 HG13 -0.05 -0.02 0.00 -0.04 1.21 1.10 1k43A10 ILE 9 HG23 -0.66 0.00 -0.06 -0.04 0.93 0.17 1k43A10 ILE 9 HD13 -0.10 0.01 -0.09 -0.04 0.88 0.66 1k43A10 THR 10 H -0.25 0.21 0.16 -0.55 8.28 7.85 1k43A10 THR 10 HA -0.19 0.08 0.62 -0.75 4.39 4.14 1k43A10 THR 10 HB -0.18 0.02 0.10 -0.04 4.32 4.22 1k43A10 THR 10 HG23 -0.13 -0.01 -0.12 -0.04 1.22 0.91 1k43A10 TYR 11 H -0.33 0.64 0.30 -0.55 8.29 8.35 1k43A10 TYR 11 HA -0.56 0.15 0.88 -0.75 4.56 4.27 1k43A10 TYR 11 HB2 -0.87 0.15 0.22 -0.04 3.06 2.53 1k43A10 TYR 11 HB3 -3.27 -0.08 0.07 -0.04 2.98 -0.33 1k43A10 TYR 11 HD2 -0.01 -0.02 -0.00 -0.04 7.15 7.07 1k43A10 TYR 11 HE2 0.11 -0.01 -0.03 -0.04 6.85 6.88 1k43A10 GLU 12 H -0.30 0.22 0.01 -0.55 8.60 7.98 1k43A10 GLU 12 HA -0.30 0.07 0.76 -0.75 4.29 4.07 1k43A10 GLU 12 HB2 -0.12 -0.06 0.20 -0.04 2.09 2.07 1k43A10 GLU 12 HB3 -0.06 0.16 0.16 -0.04 1.99 2.20 1k43A10 GLU 12 HG2 -0.11 -0.01 0.04 -0.04 2.34 2.22 1k43A10 GLU 12 HG3 -0.13 -0.10 -0.04 -0.04 2.34 2.03 1k43A10 GLY 13 H -0.19 0.21 -0.06 -0.55 8.43 7.84 1k43A10 GLY 13 HA2 0.28 0.04 0.31 -0.51 4.01 4.14 1k43A10 GLY 13 HA3 0.84 -0.07 0.32 -0.51 4.01 4.58 1k43A10 ARG 14 H 0.32 0.11 -0.02 -0.55 8.46 8.32 1k43A10 ARG 14 HA 0.10 0.37 0.80 -0.75 4.34 4.86 1k43A10 ARG 14 HB2 0.09 -0.05 0.03 -0.04 1.90 1.94 1k43A10 ARG 14 HB3 0.06 0.01 0.03 -0.04 1.80 1.86 1k43A10 ARG 14 HG2 0.07 0.12 -0.05 -0.04 1.67 1.77 1k43A10 ARG 14 HG3 0.09 -0.04 -0.19 -0.04 1.67 1.49 1k43A10 ARG 14 HD2 0.04 -0.03 -0.01 -0.04 3.22 3.18 1k43A10 ARG 14 HD3 0.04 0.02 -0.01 -0.04 3.22 3.22