============================================================================= 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 4.335 -2.579 -7.287 -99.200 -91.000 TRP 3 1.040 8.444 -4.633 -5.177 -99.200 -91.000 TRP6 3 1.020 10.637 -5.240 -5.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv7A2 PHE 1 HA 0.08 -0.08 0.22 -0.75 4.62 4.08 1xv7A2 PHE 1 HB2 0.27 -0.03 -0.02 -0.04 3.15 3.32 1xv7A2 PHE 1 HB3 0.12 0.01 0.05 -0.04 3.06 3.20 1xv7A2 PHE 1 HD2 0.18 -0.01 0.05 -0.04 7.28 7.46 1xv7A2 PHE 1 HE2 0.05 -0.00 0.06 -0.04 7.38 7.45 1xv7A2 PHE 1 HZ 0.03 -0.03 0.03 -0.04 7.32 7.31 1xv7A2 GLN 2 H 0.21 0.11 0.05 -0.55 8.47 8.30 1xv7A2 GLN 2 HA 0.19 0.16 0.61 -0.75 4.36 4.56 1xv7A2 GLN 2 HB2 0.10 0.00 0.16 -0.04 2.15 2.37 1xv7A2 GLN 2 HB3 0.10 0.02 0.07 -0.04 2.02 2.16 1xv7A2 GLN 2 HG2 0.06 0.01 0.06 -0.04 2.40 2.48 1xv7A2 GLN 2 HG3 0.08 -0.02 0.07 -0.04 2.39 2.48 1xv7A2 GLN 2 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.93 1xv7A2 GLN 2 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 1xv7A2 TRP 3 H 0.52 0.50 -0.46 -0.55 7.97 7.98 1xv7A2 TRP 3 HA 0.03 0.07 0.52 -0.75 4.62 4.48 1xv7A2 TRP 3 HB2 -0.04 -0.03 0.06 -0.04 3.23 3.18 1xv7A2 TRP 3 HB3 -0.03 0.06 -0.26 -0.04 3.23 2.96 1xv7A2 TRP 3 HD1 -0.51 -0.00 -0.09 -0.04 7.22 6.58 1xv7A2 TRP 3 HE1 -0.83 0.01 -0.06 -0.04 10.20 9.29 1xv7A2 TRP 3 HE3 -0.06 -0.00 -0.07 -0.04 7.59 7.41 1xv7A2 TRP 3 HZ2 -0.18 0.00 -0.05 -0.04 7.44 7.17 1xv7A2 TRP 3 HZ3 -0.06 0.01 -0.06 -0.04 7.13 6.99 1xv7A2 TRP 3 HH2 -0.08 0.01 -0.04 -0.04 7.19 7.03 1xv7A2 GLN 4 H -0.11 0.13 0.04 -0.55 8.47 7.98 1xv7A2 GLN 4 HA -0.58 0.12 0.35 -0.75 4.36 3.50 1xv7A2 GLN 4 HB2 0.02 0.19 -0.16 -0.04 2.15 2.16 1xv7A2 GLN 4 HB3 -0.06 -0.07 0.07 -0.04 2.02 1.91 1xv7A2 GLN 4 HG2 -0.11 -0.19 0.03 -0.04 2.40 2.09 1xv7A2 GLN 4 HG3 0.01 0.11 0.15 -0.04 2.39 2.61 1xv7A2 GLN 4 HE21 -0.03 -0.09 -0.01 -0.04 6.97 6.80 1xv7A2 GLN 4 HE22 -0.00 0.06 -0.00 -0.04 7.69 7.70 1xv7A2 ARG 5 H -0.10 0.16 0.13 -0.55 8.46 8.10 1xv7A2 ARG 5 HA -0.07 0.06 0.31 -0.75 4.34 3.89 1xv7A2 ARG 5 HB2 -0.11 -0.10 -0.19 -0.04 1.90 1.46 1xv7A2 ARG 5 HB3 -0.15 0.12 -0.02 -0.04 1.80 1.71 1xv7A2 ARG 5 HG2 -0.02 0.02 0.02 -0.04 1.67 1.65 1xv7A2 ARG 5 HG3 -0.04 0.05 0.10 -0.04 1.67 1.74 1xv7A2 ARG 5 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 1xv7A2 ARG 5 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1xv7A2 ASN 6 H -0.12 -0.04 -0.49 -0.55 8.53 7.34 1xv7A2 ASN 6 HA -0.09 -0.08 0.21 -0.75 4.76 4.05 1xv7A2 ASN 6 HB2 -0.05 0.08 0.02 -0.04 2.88 2.89 1xv7A2 ASN 6 HB3 -0.05 0.06 0.19 -0.04 2.79 2.94 1xv7A2 ASN 6 HD21 -0.03 0.05 -0.01 -0.04 7.03 7.00 1xv7A2 ASN 6 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65 1xv7A2 ILE 7 H -0.21 0.16 -0.06 -0.55 8.25 7.59 1xv7A2 ILE 7 HA -0.13 0.20 0.66 -0.75 4.18 4.16 1xv7A2 ILE 7 HB -0.32 -0.08 0.14 -0.04 1.89 1.59 1xv7A2 ILE 7 HG12 -0.26 0.00 -0.04 -0.04 1.49 1.15 1xv7A2 ILE 7 HG13 -0.37 0.09 -0.12 -0.04 1.21 0.77 1xv7A2 ILE 7 HG23 -0.13 0.01 -0.05 -0.04 0.93 0.72 1xv7A2 ILE 7 HD13 -1.13 -0.02 -0.05 -0.04 0.88 -0.36 1xv7A2 ARG 8 H -0.10 0.10 -0.02 -0.55 8.46 7.88 1xv7A2 ARG 8 HA -0.04 0.07 0.30 -0.75 4.34 3.92 1xv7A2 ARG 8 HB2 -0.04 -0.02 -0.30 -0.04 1.90 1.51 1xv7A2 ARG 8 HB3 -0.02 -0.02 0.09 -0.04 1.80 1.82 1xv7A2 ARG 8 HG2 -0.02 -0.08 -0.03 -0.04 1.67 1.50 1xv7A2 ARG 8 HG3 -0.03 0.24 0.15 -0.04 1.67 1.99 1xv7A2 ARG 8 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1xv7A2 ARG 8 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1xv7A2 LYS 9 H -0.03 0.11 0.01 -0.55 8.42 7.95 1xv7A2 LYS 9 HA 0.02 0.19 0.77 -0.75 4.32 4.55 1xv7A2 LYS 9 HB2 0.02 0.06 0.05 -0.04 1.87 1.96 1xv7A2 LYS 9 HB3 0.04 0.01 0.08 -0.04 1.79 1.88 1xv7A2 LYS 9 HG2 -0.02 -0.08 0.07 -0.04 1.46 1.39 1xv7A2 LYS 9 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1xv7A2 LYS 9 HD2 0.02 0.02 0.02 -0.04 1.69 1.72 1xv7A2 LYS 9 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1xv7A2 LYS 9 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1xv7A2 LYS 9 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1xv7A2 VAL 10 H -0.01 0.08 -0.11 -0.55 8.24 7.65 1xv7A2 VAL 10 HA -0.00 0.16 0.75 -0.75 4.13 4.28 1xv7A2 VAL 10 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 1xv7A2 VAL 10 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 1xv7A2 VAL 10 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.76 1xv7A2 ARG 11 H -0.00 0.22 -0.21 -0.55 8.46 7.92 1xv7A2 ARG 11 HA -0.01 0.19 0.51 -0.75 4.34 4.28 1xv7A2 ARG 11 HB2 -0.01 0.01 -0.09 -0.04 1.90 1.77 1xv7A2 ARG 11 HB3 -0.00 0.03 0.02 -0.04 1.80 1.80 1xv7A2 ARG 11 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 1xv7A2 ARG 11 HG3 -0.01 0.03 0.00 -0.04 1.67 1.65 1xv7A2 ARG 11 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 1xv7A2 ARG 11 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17