============================================================================= 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 3.587 3.172 0.710 -99.200 -91.000 TRP 3 1.040 6.181 2.560 -3.775 -99.200 -91.000 TRP6 3 1.020 7.378 4.535 -4.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv7A1 PHE 1 HA 0.11 -0.07 0.18 -0.75 4.62 4.09 1xv7A1 PHE 1 HB2 0.14 -0.03 -0.04 -0.04 3.15 3.18 1xv7A1 PHE 1 HB3 0.03 0.02 0.04 -0.04 3.06 3.11 1xv7A1 PHE 1 HD2 -0.38 -0.03 0.00 -0.04 7.28 6.83 1xv7A1 PHE 1 HE2 -0.35 0.00 0.03 -0.04 7.38 7.02 1xv7A1 PHE 1 HZ -0.24 0.02 0.03 -0.04 7.32 7.09 1xv7A1 GLN 2 H 0.18 0.13 0.02 -0.55 8.47 8.26 1xv7A1 GLN 2 HA 0.05 0.17 0.70 -0.75 4.36 4.52 1xv7A1 GLN 2 HB2 0.05 0.01 0.09 -0.04 2.15 2.27 1xv7A1 GLN 2 HB3 0.08 -0.02 0.17 -0.04 2.02 2.21 1xv7A1 GLN 2 HG2 0.04 0.01 -0.05 -0.04 2.40 2.36 1xv7A1 GLN 2 HG3 0.00 0.03 -0.00 -0.04 2.39 2.39 1xv7A1 GLN 2 HE21 0.00 0.01 -0.02 -0.04 6.97 6.93 1xv7A1 GLN 2 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1xv7A1 TRP 3 H 0.34 0.42 0.02 -0.55 7.97 8.21 1xv7A1 TRP 3 HA 0.08 0.06 0.51 -0.75 4.62 4.51 1xv7A1 TRP 3 HB2 0.19 0.11 0.13 -0.04 3.23 3.61 1xv7A1 TRP 3 HB3 0.10 -0.15 -0.04 -0.04 3.23 3.10 1xv7A1 TRP 3 HD1 0.25 -0.03 -0.34 -0.04 7.22 7.05 1xv7A1 TRP 3 HE1 0.01 0.03 -0.05 -0.04 10.20 10.15 1xv7A1 TRP 3 HE3 0.07 -0.07 0.02 -0.04 7.59 7.57 1xv7A1 TRP 3 HZ2 -0.07 0.04 -0.01 -0.04 7.44 7.37 1xv7A1 TRP 3 HZ3 0.01 0.04 0.01 -0.04 7.13 7.16 1xv7A1 TRP 3 HH2 -0.03 0.05 0.01 -0.04 7.19 7.18 1xv7A1 GLN 4 H 0.02 0.18 0.10 -0.55 8.47 8.22 1xv7A1 GLN 4 HA 0.06 0.13 0.45 -0.75 4.36 4.25 1xv7A1 GLN 4 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.20 1xv7A1 GLN 4 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 1xv7A1 GLN 4 HG2 0.03 0.01 -0.07 -0.04 2.40 2.32 1xv7A1 GLN 4 HG3 0.00 0.00 0.00 -0.04 2.39 2.36 1xv7A1 GLN 4 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1xv7A1 GLN 4 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 1xv7A1 ARG 5 H 0.13 0.48 0.03 -0.55 8.46 8.55 1xv7A1 ARG 5 HA 0.11 -0.00 0.28 -0.75 4.34 3.98 1xv7A1 ARG 5 HB2 0.04 0.13 -0.08 -0.04 1.90 1.95 1xv7A1 ARG 5 HB3 0.05 0.01 0.15 -0.04 1.80 1.97 1xv7A1 ARG 5 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 1xv7A1 ARG 5 HG3 0.05 -0.01 0.04 -0.04 1.67 1.71 1xv7A1 ARG 5 HD2 0.05 -0.05 -0.04 -0.04 3.22 3.13 1xv7A1 ARG 5 HD3 0.03 0.03 -0.13 -0.04 3.22 3.11 1xv7A1 ASN 6 H 0.29 0.01 -0.19 -0.55 8.53 8.09 1xv7A1 ASN 6 HA 0.38 -0.11 0.27 -0.75 4.76 4.56 1xv7A1 ASN 6 HB2 0.10 0.22 0.13 -0.04 2.88 3.28 1xv7A1 ASN 6 HB3 0.12 -0.02 0.02 -0.04 2.79 2.87 1xv7A1 ASN 6 HD21 0.14 -0.02 -0.24 -0.04 7.03 6.86 1xv7A1 ASN 6 HD22 0.13 0.01 -0.05 -0.04 7.74 7.79 1xv7A1 ILE 7 H -0.51 0.01 -0.07 -0.55 8.25 7.13 1xv7A1 ILE 7 HA -0.21 0.21 0.22 -0.75 4.18 3.64 1xv7A1 ILE 7 HB -0.92 -0.07 0.11 -0.04 1.89 0.97 1xv7A1 ILE 7 HG12 -0.32 0.08 0.03 -0.04 1.49 1.24 1xv7A1 ILE 7 HG13 -0.55 -0.14 -0.02 -0.04 1.21 0.46 1xv7A1 ILE 7 HG23 -0.28 -0.02 -0.10 -0.04 0.93 0.49 1xv7A1 ILE 7 HD13 -1.04 0.03 -0.01 -0.04 0.88 -0.18 1xv7A1 ARG 8 H -0.33 0.03 -0.07 -0.55 8.46 7.54 1xv7A1 ARG 8 HA -0.09 -0.01 0.27 -0.75 4.34 3.76 1xv7A1 ARG 8 HB2 -0.02 -0.06 -0.14 -0.04 1.90 1.64 1xv7A1 ARG 8 HB3 -0.04 0.21 -0.16 -0.04 1.80 1.77 1xv7A1 ARG 8 HG2 -0.02 0.01 0.12 -0.04 1.67 1.74 1xv7A1 ARG 8 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 1xv7A1 ARG 8 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1xv7A1 ARG 8 HD3 0.01 0.05 -0.01 -0.04 3.22 3.23 1xv7A1 LYS 9 H -0.14 0.01 -0.31 -0.55 8.42 7.43 1xv7A1 LYS 9 HA -0.05 0.17 0.61 -0.75 4.32 4.29 1xv7A1 LYS 9 HB2 -0.09 -0.00 -0.03 -0.04 1.87 1.70 1xv7A1 LYS 9 HB3 -0.06 -0.02 0.16 -0.04 1.79 1.83 1xv7A1 LYS 9 HG2 -0.04 -0.02 0.07 -0.04 1.46 1.43 1xv7A1 LYS 9 HG3 -0.05 0.19 -0.25 -0.04 1.46 1.31 1xv7A1 LYS 9 HD2 -0.04 0.02 0.00 -0.04 1.69 1.63 1xv7A1 LYS 9 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 1xv7A1 LYS 9 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.91 1xv7A1 LYS 9 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1xv7A1 VAL 10 H -0.06 0.05 -0.14 -0.55 8.24 7.54 1xv7A1 VAL 10 HA -0.04 0.14 0.54 -0.75 4.13 4.02 1xv7A1 VAL 10 HB -0.07 0.20 -0.15 -0.04 2.12 2.06 1xv7A1 VAL 10 HG13 -0.10 -0.03 -0.09 -0.04 0.97 0.72 1xv7A1 VAL 10 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 1xv7A1 ARG 11 H -0.05 0.08 0.01 -0.55 8.46 7.95 1xv7A1 ARG 11 HA -0.01 0.26 0.52 -0.75 4.34 4.36 1xv7A1 ARG 11 HB2 0.01 -0.05 0.00 -0.04 1.90 1.82 1xv7A1 ARG 11 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 1xv7A1 ARG 11 HG2 -0.00 0.16 -0.04 -0.04 1.67 1.75 1xv7A1 ARG 11 HG3 0.00 -0.02 -0.12 -0.04 1.67 1.50 1xv7A1 ARG 11 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 1xv7A1 ARG 11 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20