============================================================================= 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 -2.072 -1.129 2.001 -99.200 -91.000 TRP6 4 1.020 -1.033 -0.728 4.012 -99.200 -91.000 TYR 6 0.840 1.576 7.622 2.930 -99.200 -91.000 TYR 11 0.840 3.464 0.826 4.213 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j4mA1 ARG 1 HA 0.12 -0.39 0.42 -0.75 4.34 3.73 1j4mA1 ARG 1 HB2 0.07 -0.09 -0.08 -0.04 1.90 1.76 1j4mA1 ARG 1 HB3 0.05 -0.07 -0.03 -0.04 1.80 1.71 1j4mA1 ARG 1 HG2 0.05 0.00 -0.45 -0.04 1.67 1.24 1j4mA1 ARG 1 HG3 0.07 -0.10 -0.31 -0.04 1.67 1.29 1j4mA1 ARG 1 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.11 1j4mA1 ARG 1 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.12 1j4mA1 GLY 2 HA2 0.20 -0.16 -0.29 -0.51 4.01 3.25 1j4mA1 GLY 2 HA3 0.08 0.33 0.39 -0.51 4.01 4.31 1j4mA1 LYS 3 H 0.18 0.31 0.19 -0.55 8.42 8.54 1j4mA1 LYS 3 HA -0.09 0.12 0.95 -0.75 4.32 4.53 1j4mA1 LYS 3 HB2 0.02 0.03 -0.55 -0.04 1.87 1.33 1j4mA1 LYS 3 HB3 0.03 -0.01 -0.13 -0.04 1.79 1.63 1j4mA1 LYS 3 HG2 -0.13 -0.07 -0.16 -0.04 1.46 1.06 1j4mA1 LYS 3 HG3 -0.06 0.13 -0.11 -0.04 1.46 1.37 1j4mA1 LYS 3 HD2 -0.01 -0.01 -0.15 -0.04 1.69 1.48 1j4mA1 LYS 3 HD3 -0.06 -0.05 -0.14 -0.04 1.68 1.38 1j4mA1 LYS 3 HE2 -0.05 -0.01 -0.09 -0.04 2.99 2.80 1j4mA1 LYS 3 HE3 -0.02 0.07 -0.16 -0.04 2.99 2.83 1j4mA1 TRP 4 H -0.44 0.79 0.38 -0.55 7.97 8.15 1j4mA1 TRP 4 HA 0.05 0.16 0.94 -0.75 4.62 5.02 1j4mA1 TRP 4 HB2 0.08 -0.00 -0.08 -0.04 3.23 3.19 1j4mA1 TRP 4 HB3 0.04 0.05 0.09 -0.04 3.23 3.36 1j4mA1 TRP 4 HD1 0.03 -0.01 -0.33 -0.04 7.22 6.87 1j4mA1 TRP 4 HE1 0.02 -0.12 0.03 -0.04 10.20 10.09 1j4mA1 TRP 4 HE3 0.03 0.01 -0.05 -0.04 7.59 7.54 1j4mA1 TRP 4 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.34 1j4mA1 TRP 4 HZ3 -0.60 0.01 -0.04 -0.04 7.13 6.47 1j4mA1 TRP 4 HH2 -0.18 0.03 -0.04 -0.04 7.19 6.95 1j4mA1 THR 5 H 0.23 0.26 0.14 -0.55 8.28 8.37 1j4mA1 THR 5 HA 0.10 0.40 0.94 -0.75 4.39 5.08 1j4mA1 THR 5 HB 0.05 -0.04 -0.14 -0.04 4.32 4.15 1j4mA1 THR 5 HG23 -0.03 -0.01 -0.29 -0.04 1.22 0.86 1j4mA1 TYR 6 H 0.19 0.73 0.21 -0.55 8.29 8.87 1j4mA1 TYR 6 HA 0.08 0.12 0.85 -0.75 4.56 4.85 1j4mA1 TYR 6 HB2 0.14 0.10 -0.08 -0.04 3.06 3.17 1j4mA1 TYR 6 HB3 0.24 0.05 -0.11 -0.04 2.98 3.12 1j4mA1 TYR 6 HD2 0.16 0.01 -0.03 -0.04 7.15 7.25 1j4mA1 TYR 6 HE2 0.10 0.01 -0.04 -0.04 6.85 6.87 1j4mA1 ASN 7 H -0.01 0.23 0.15 -0.55 8.53 8.36 1j4mA1 ASN 7 HA -0.09 0.07 0.35 -0.75 4.76 4.33 1j4mA1 ASN 7 HB2 -0.80 -0.02 -0.28 -0.04 2.88 1.73 1j4mA1 ASN 7 HB3 -0.27 0.10 0.30 -0.04 2.79 2.87 1j4mA1 ASN 7 HD21 -0.14 0.03 0.04 -0.04 7.03 6.92 1j4mA1 ASN 7 HD22 -0.06 -0.00 0.05 -0.04 7.74 7.69 1j4mA1 GLY 8 H -0.03 -0.01 -0.50 -0.55 8.43 7.34 1j4mA1 GLY 8 HA2 -0.03 0.01 0.15 -0.51 4.01 3.63 1j4mA1 GLY 8 HA3 -0.05 0.19 0.55 -0.51 4.01 4.20 1j4mA1 ILE 9 H -0.07 0.31 -0.56 -0.55 8.25 7.38 1j4mA1 ILE 9 HA -0.17 0.11 0.71 -0.75 4.18 4.08 1j4mA1 ILE 9 HB 0.01 0.04 0.23 -0.04 1.89 2.14 1j4mA1 ILE 9 HG12 -0.09 -0.10 -0.29 -0.04 1.49 0.96 1j4mA1 ILE 9 HG13 -0.05 0.02 0.04 -0.04 1.21 1.18 1j4mA1 ILE 9 HG23 -0.49 0.01 -0.11 -0.04 0.93 0.30 1j4mA1 ILE 9 HD13 -0.05 -0.00 -0.05 -0.04 0.88 0.74 1j4mA1 THR 10 H -0.22 0.21 0.19 -0.55 8.28 7.92 1j4mA1 THR 10 HA -0.14 0.07 0.59 -0.75 4.39 4.15 1j4mA1 THR 10 HB -0.17 0.01 0.09 -0.04 4.32 4.22 1j4mA1 THR 10 HG23 -0.12 -0.01 -0.14 -0.04 1.22 0.91 1j4mA1 TYR 11 H -0.28 0.57 0.32 -0.55 8.29 8.35 1j4mA1 TYR 11 HA -0.54 0.13 0.87 -0.75 4.56 4.26 1j4mA1 TYR 11 HB2 -0.95 0.20 0.27 -0.04 3.06 2.54 1j4mA1 TYR 11 HB3 -3.18 -0.08 0.04 -0.04 2.98 -0.28 1j4mA1 TYR 11 HD2 -0.09 0.01 -0.04 -0.04 7.15 6.99 1j4mA1 TYR 11 HE2 0.09 -0.01 -0.04 -0.04 6.85 6.85 1j4mA1 GLU 12 H -0.30 0.23 0.04 -0.55 8.60 8.02 1j4mA1 GLU 12 HA -0.24 0.14 0.89 -0.75 4.29 4.33 1j4mA1 GLU 12 HB2 -0.14 -0.04 0.22 -0.04 2.09 2.08 1j4mA1 GLU 12 HB3 -0.07 0.08 0.22 -0.04 1.99 2.17 1j4mA1 GLU 12 HG2 -0.06 0.26 0.05 -0.04 2.34 2.55 1j4mA1 GLU 12 HG3 -0.12 -0.12 -0.06 -0.04 2.34 1.99 1j4mA1 GLY 13 H -0.19 0.28 -0.04 -0.55 8.43 7.94 1j4mA1 GLY 13 HA2 0.35 0.03 0.25 -0.51 4.01 4.13 1j4mA1 GLY 13 HA3 0.68 -0.03 0.27 -0.51 4.01 4.41 1j4mA1 ARG 14 H 0.23 0.09 -0.08 -0.55 8.46 8.15 1j4mA1 ARG 14 HA 0.08 0.20 0.77 -0.75 4.34 4.63 1j4mA1 ARG 14 HB2 0.11 -0.06 0.06 -0.04 1.90 1.96 1j4mA1 ARG 14 HB3 0.07 0.16 0.11 -0.04 1.80 2.10 1j4mA1 ARG 14 HG2 0.05 0.05 0.15 -0.04 1.67 1.89 1j4mA1 ARG 14 HG3 0.07 0.00 0.01 -0.04 1.67 1.71 1j4mA1 ARG 14 HD2 0.06 0.05 0.03 -0.04 3.22 3.32 1j4mA1 ARG 14 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25