============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 1 1.000 6.556 2.065 -5.927 -99.200 -91.000 TRP 3 1.040 8.694 -1.460 -1.957 -99.200 -91.000 TRP6 3 1.020 9.701 0.618 -2.338 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv4A6 PHE 1 HA -0.16 0.02 0.19 -0.75 4.62 3.91 1xv4A6 PHE 1 HB2 -0.53 0.03 0.06 -0.04 3.15 2.66 1xv4A6 PHE 1 HB3 -0.85 -0.12 0.01 -0.04 3.06 2.05 1xv4A6 PHE 1 HD2 -0.16 -0.02 -0.10 -0.04 7.28 6.97 1xv4A6 PHE 1 HE2 0.07 0.02 -0.02 -0.04 7.38 7.41 1xv4A6 PHE 1 HZ 0.10 0.01 -0.01 -0.04 7.32 7.39 1xv4A6 GLN 2 H -0.13 0.20 0.08 -0.55 8.47 8.08 1xv4A6 GLN 2 HA -0.02 -0.02 0.33 -0.75 4.36 3.90 1xv4A6 GLN 2 HB2 -0.01 0.03 0.06 -0.04 2.15 2.19 1xv4A6 GLN 2 HB3 0.02 0.11 0.11 -0.04 2.02 2.22 1xv4A6 GLN 2 HG2 0.06 -0.04 0.13 -0.04 2.40 2.51 1xv4A6 GLN 2 HG3 0.06 -0.05 0.04 -0.04 2.39 2.40 1xv4A6 GLN 2 HE21 0.02 -0.00 0.02 -0.04 6.97 6.97 1xv4A6 GLN 2 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1xv4A6 TRP 3 H -0.12 0.10 -0.13 -0.55 7.97 7.27 1xv4A6 TRP 3 HA 0.12 0.16 0.38 -0.75 4.62 4.52 1xv4A6 TRP 3 HB2 -0.03 0.05 0.13 -0.04 3.23 3.34 1xv4A6 TRP 3 HB3 0.02 0.04 0.01 -0.04 3.23 3.26 1xv4A6 TRP 3 HD1 -0.02 -0.11 -0.06 -0.04 7.22 6.99 1xv4A6 TRP 3 HE1 -0.05 -0.02 0.03 -0.04 10.20 10.12 1xv4A6 TRP 3 HE3 -0.79 0.02 -0.01 -0.04 7.59 6.77 1xv4A6 TRP 3 HZ2 -0.11 0.00 -0.06 -0.04 7.44 7.23 1xv4A6 TRP 3 HZ3 -0.47 0.01 -0.01 -0.04 7.13 6.62 1xv4A6 TRP 3 HH2 -0.19 0.01 -0.03 -0.04 7.19 6.95 1xv4A6 GLN 4 H 0.20 0.58 -0.32 -0.55 8.47 8.38 1xv4A6 GLN 4 HA 0.11 0.02 0.21 -0.75 4.36 3.94 1xv4A6 GLN 4 HB2 0.08 0.12 -0.07 -0.04 2.15 2.24 1xv4A6 GLN 4 HB3 0.06 -0.03 0.15 -0.04 2.02 2.16 1xv4A6 GLN 4 HG2 0.07 -0.01 0.05 -0.04 2.40 2.46 1xv4A6 GLN 4 HG3 0.10 0.05 -0.00 -0.04 2.39 2.49 1xv4A6 GLN 4 HE21 0.05 0.01 0.01 -0.04 6.97 7.00 1xv4A6 GLN 4 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 1xv4A6 ARG 5 H 0.31 0.00 -0.50 -0.55 8.46 7.72 1xv4A6 ARG 5 HA 0.28 0.03 0.17 -0.75 4.34 4.06 1xv4A6 ARG 5 HB2 0.05 0.04 0.22 -0.04 1.90 2.18 1xv4A6 ARG 5 HB3 0.08 -0.03 0.00 -0.04 1.80 1.81 1xv4A6 ARG 5 HG2 0.07 0.05 0.03 -0.04 1.67 1.78 1xv4A6 ARG 5 HG3 0.12 -0.02 -0.02 -0.04 1.67 1.71 1xv4A6 ARG 5 HD2 0.07 0.06 -0.47 -0.04 3.22 2.83 1xv4A6 ARG 5 HD3 0.05 0.00 -0.07 -0.04 3.22 3.16 1xv4A6 ASN 6 H -0.01 0.14 0.06 -0.55 8.53 8.18 1xv4A6 ASN 6 HA -0.08 0.00 0.27 -0.75 4.76 4.19 1xv4A6 ASN 6 HB2 -0.11 0.18 -0.27 -0.04 2.88 2.63 1xv4A6 ASN 6 HB3 -0.12 -0.01 0.11 -0.04 2.79 2.73 1xv4A6 ASN 6 HD21 -0.04 0.03 -0.05 -0.04 7.03 6.94 1xv4A6 ASN 6 HD22 -0.02 -0.03 0.00 -0.04 7.74 7.65 1xv4A6 ILE 7 H -0.24 0.15 -1.09 -0.55 8.25 6.52 1xv4A6 ILE 7 HA -0.31 0.16 0.73 -0.75 4.18 4.00 1xv4A6 ILE 7 HB -1.70 -0.02 0.01 -0.04 1.89 0.13 1xv4A6 ILE 7 HG12 -0.58 0.10 -0.22 -0.04 1.49 0.75 1xv4A6 ILE 7 HG13 -0.90 0.18 -0.21 -0.04 1.21 0.23 1xv4A6 ILE 7 HG23 -0.76 -0.01 -0.06 -0.04 0.93 0.05 1xv4A6 ILE 7 HD13 -1.22 -0.02 -0.03 -0.04 0.88 -0.43 1xv4A6 ARG 8 H 0.02 0.08 -0.14 -0.55 8.46 7.87 1xv4A6 ARG 8 HA 0.05 0.14 0.54 -0.75 4.34 4.32 1xv4A6 ARG 8 HB2 0.37 -0.04 0.09 -0.04 1.90 2.28 1xv4A6 ARG 8 HB3 0.15 0.07 -0.04 -0.04 1.80 1.93 1xv4A6 ARG 8 HG2 0.18 -0.01 -0.34 -0.04 1.67 1.46 1xv4A6 ARG 8 HG3 0.25 -0.02 -0.06 -0.04 1.67 1.81 1xv4A6 ARG 8 HD2 0.08 -0.03 -0.01 -0.04 3.22 3.22 1xv4A6 ARG 8 HD3 0.08 0.01 0.00 -0.04 3.22 3.27 1xv4A6 LYS 9 H 0.03 0.17 -0.13 -0.55 8.42 7.93 1xv4A6 LYS 9 HA 0.06 0.09 0.64 -0.75 4.32 4.36 1xv4A6 LYS 9 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 1xv4A6 LYS 9 HB3 0.01 -0.01 0.14 -0.04 1.79 1.89 1xv4A6 LYS 9 HG2 0.03 0.04 -0.08 -0.04 1.46 1.41 1xv4A6 LYS 9 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1xv4A6 LYS 9 HD2 0.01 -0.06 0.01 -0.04 1.69 1.61 1xv4A6 LYS 9 HD3 0.01 0.02 -0.04 -0.04 1.68 1.64 1xv4A6 LYS 9 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1xv4A6 LYS 9 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1xv4A6 VAL 10 H 0.02 0.05 0.06 -0.55 8.24 7.83 1xv4A6 VAL 10 HA 0.03 0.10 0.58 -0.75 4.13 4.09 1xv4A6 VAL 10 HB 0.02 0.04 0.00 -0.04 2.12 2.14 1xv4A6 VAL 10 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 1xv4A6 VAL 10 HG23 0.01 -0.00 0.03 -0.04 0.95 0.96 1xv4A6 ARG 11 H 0.02 0.21 0.06 -0.55 8.46 8.20 1xv4A6 ARG 11 HA 0.03 0.20 0.54 -0.75 4.34 4.36 1xv4A6 ARG 11 HB2 0.03 0.03 -0.01 -0.04 1.90 1.91 1xv4A6 ARG 11 HB3 0.02 0.00 0.04 -0.04 1.80 1.82 1xv4A6 ARG 11 HG2 0.04 0.00 -0.03 -0.04 1.67 1.65 1xv4A6 ARG 11 HG3 0.06 0.06 -0.33 -0.04 1.67 1.42 1xv4A6 ARG 11 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 1xv4A6 ARG 11 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17