============================================================================= 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 4.021 -5.697 1.010 -99.200 -91.000 TRP 3 1.040 3.477 -2.032 -3.931 -99.200 -91.000 TRP6 3 1.020 2.494 0.102 -3.762 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv7A4 PHE 1 HA -0.38 0.01 0.20 -0.75 4.62 3.70 1xv7A4 PHE 1 HB2 -0.18 0.04 0.01 -0.04 3.15 2.98 1xv7A4 PHE 1 HB3 -0.17 0.02 0.05 -0.04 3.06 2.93 1xv7A4 PHE 1 HD2 -0.10 0.07 0.01 -0.04 7.28 7.22 1xv7A4 PHE 1 HE2 -0.00 0.04 0.03 -0.04 7.38 7.41 1xv7A4 PHE 1 HZ 0.00 0.04 0.03 -0.04 7.32 7.35 1xv7A4 GLN 2 H -1.99 0.02 0.09 -0.55 8.47 6.04 1xv7A4 GLN 2 HA -0.45 0.17 0.76 -0.75 4.36 4.09 1xv7A4 GLN 2 HB2 -0.63 -0.07 0.13 -0.04 2.15 1.54 1xv7A4 GLN 2 HB3 -0.26 0.05 -0.02 -0.04 2.02 1.75 1xv7A4 GLN 2 HG2 -0.14 0.05 -0.01 -0.04 2.40 2.26 1xv7A4 GLN 2 HG3 -0.07 -0.04 -0.13 -0.04 2.39 2.11 1xv7A4 GLN 2 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1xv7A4 GLN 2 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1xv7A4 TRP 3 H -1.03 -0.04 0.11 -0.55 7.97 6.47 1xv7A4 TRP 3 HA -0.23 0.00 0.29 -0.75 4.62 3.93 1xv7A4 TRP 3 HB2 -0.12 0.26 0.13 -0.04 3.23 3.45 1xv7A4 TRP 3 HB3 -0.09 -0.13 0.18 -0.04 3.23 3.15 1xv7A4 TRP 3 HD1 -0.11 -0.05 0.03 -0.04 7.22 7.04 1xv7A4 TRP 3 HE1 0.04 -0.00 -0.02 -0.04 10.20 10.17 1xv7A4 TRP 3 HE3 -0.06 0.05 -0.09 -0.04 7.59 7.45 1xv7A4 TRP 3 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.36 1xv7A4 TRP 3 HZ3 -0.03 -0.01 -0.05 -0.04 7.13 7.00 1xv7A4 TRP 3 HH2 -0.00 -0.03 -0.04 -0.04 7.19 7.08 1xv7A4 GLN 4 H 0.17 0.13 0.12 -0.55 8.47 8.35 1xv7A4 GLN 4 HA 0.03 0.08 0.72 -0.75 4.36 4.43 1xv7A4 GLN 4 HB2 0.04 0.02 0.07 -0.04 2.15 2.25 1xv7A4 GLN 4 HB3 0.03 -0.09 -0.09 -0.04 2.02 1.83 1xv7A4 GLN 4 HG2 0.03 0.02 0.03 -0.04 2.40 2.44 1xv7A4 GLN 4 HG3 0.04 -0.01 0.00 -0.04 2.39 2.38 1xv7A4 GLN 4 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1xv7A4 GLN 4 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 1xv7A4 ARG 5 H 0.01 0.19 0.09 -0.55 8.46 8.20 1xv7A4 ARG 5 HA 0.01 0.15 0.38 -0.75 4.34 4.13 1xv7A4 ARG 5 HB2 -0.00 0.04 0.08 -0.04 1.90 1.98 1xv7A4 ARG 5 HB3 -0.01 0.04 0.12 -0.04 1.80 1.91 1xv7A4 ARG 5 HG2 0.01 -0.13 0.06 -0.04 1.67 1.57 1xv7A4 ARG 5 HG3 0.01 0.04 -0.10 -0.04 1.67 1.57 1xv7A4 ARG 5 HD2 0.00 0.02 0.01 -0.04 3.22 3.22 1xv7A4 ARG 5 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 1xv7A4 ASN 6 H 0.02 0.03 -0.43 -0.55 8.53 7.60 1xv7A4 ASN 6 HA 0.01 0.22 0.67 -0.75 4.76 4.90 1xv7A4 ASN 6 HB2 0.01 -0.02 0.08 -0.04 2.88 2.91 1xv7A4 ASN 6 HB3 0.01 0.02 0.14 -0.04 2.79 2.91 1xv7A4 ASN 6 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.97 1xv7A4 ASN 6 HD22 0.01 0.03 -0.04 -0.04 7.74 7.69 1xv7A4 ILE 7 H 0.04 0.45 -0.38 -0.55 8.25 7.82 1xv7A4 ILE 7 HA 0.00 0.07 0.51 -0.75 4.18 4.02 1xv7A4 ILE 7 HB 0.06 -0.05 0.12 -0.04 1.89 1.98 1xv7A4 ILE 7 HG12 -0.07 0.00 0.10 -0.04 1.49 1.48 1xv7A4 ILE 7 HG13 -0.04 0.01 0.05 -0.04 1.21 1.18 1xv7A4 ILE 7 HG23 0.17 0.02 0.10 -0.04 0.93 1.18 1xv7A4 ILE 7 HD13 -0.13 -0.03 0.06 -0.04 0.88 0.75 1xv7A4 ARG 8 H 0.01 0.49 -0.41 -0.55 8.46 8.00 1xv7A4 ARG 8 HA -0.00 0.06 0.65 -0.75 4.34 4.29 1xv7A4 ARG 8 HB2 0.01 -0.01 0.08 -0.04 1.90 1.93 1xv7A4 ARG 8 HB3 0.02 0.14 -0.24 -0.04 1.80 1.68 1xv7A4 ARG 8 HG2 0.02 0.05 -0.13 -0.04 1.67 1.57 1xv7A4 ARG 8 HG3 0.01 -0.02 -0.15 -0.04 1.67 1.46 1xv7A4 ARG 8 HD2 0.01 -0.01 0.09 -0.04 3.22 3.26 1xv7A4 ARG 8 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 1xv7A4 LYS 9 H -0.01 0.14 0.00 -0.55 8.42 7.99 1xv7A4 LYS 9 HA -0.01 0.19 0.60 -0.75 4.32 4.35 1xv7A4 LYS 9 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.83 1xv7A4 LYS 9 HB3 -0.01 0.02 0.15 -0.04 1.79 1.91 1xv7A4 LYS 9 HG2 -0.00 0.05 0.06 -0.04 1.46 1.52 1xv7A4 LYS 9 HG3 -0.00 0.01 -0.31 -0.04 1.46 1.12 1xv7A4 LYS 9 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 1xv7A4 LYS 9 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1xv7A4 LYS 9 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1xv7A4 LYS 9 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 1xv7A4 VAL 10 H -0.01 0.09 -0.04 -0.55 8.24 7.73 1xv7A4 VAL 10 HA -0.02 -0.00 0.32 -0.75 4.13 3.67 1xv7A4 VAL 10 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 1xv7A4 VAL 10 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.81 1xv7A4 VAL 10 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 1xv7A4 ARG 11 H -0.03 0.09 -0.17 -0.55 8.46 7.81 1xv7A4 ARG 11 HA -0.02 0.17 0.48 -0.75 4.34 4.21 1xv7A4 ARG 11 HB2 -0.02 -0.03 -0.39 -0.04 1.90 1.42 1xv7A4 ARG 11 HB3 -0.02 -0.03 -0.05 -0.04 1.80 1.66 1xv7A4 ARG 11 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.56 1xv7A4 ARG 11 HG3 -0.01 0.22 0.02 -0.04 1.67 1.86 1xv7A4 ARG 11 HD2 -0.01 0.22 -0.05 -0.04 3.22 3.33 1xv7A4 ARG 11 HD3 -0.01 -0.08 -0.04 -0.04 3.22 3.04