============================================================================= 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 0.767 1.244 -0.303 -99.200 -91.000 TRP 3 1.040 4.962 2.945 -2.512 -99.200 -91.000 TRP6 3 1.020 5.219 4.785 -1.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv7A5 PHE 1 HA -0.00 -0.08 0.19 -0.75 4.62 3.97 1xv7A5 PHE 1 HB2 -0.00 -0.00 -0.04 -0.04 3.15 3.06 1xv7A5 PHE 1 HB3 -0.04 -0.00 0.03 -0.04 3.06 3.01 1xv7A5 PHE 1 HD2 -0.15 0.00 -0.04 -0.04 7.28 7.05 1xv7A5 PHE 1 HE2 -0.71 -0.00 -0.02 -0.04 7.38 6.62 1xv7A5 PHE 1 HZ -0.57 0.00 -0.01 -0.04 7.32 6.71 1xv7A5 GLN 2 H 0.05 0.12 0.06 -0.55 8.47 8.16 1xv7A5 GLN 2 HA -0.21 0.16 0.85 -0.75 4.36 4.41 1xv7A5 GLN 2 HB2 -0.02 0.03 -0.02 -0.04 2.15 2.09 1xv7A5 GLN 2 HB3 -0.04 0.04 -0.01 -0.04 2.02 1.97 1xv7A5 GLN 2 HG2 0.04 -0.02 0.09 -0.04 2.40 2.47 1xv7A5 GLN 2 HG3 0.04 -0.05 -0.12 -0.04 2.39 2.23 1xv7A5 GLN 2 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 1xv7A5 GLN 2 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1xv7A5 TRP 3 H -0.03 0.21 0.07 -0.55 7.97 7.67 1xv7A5 TRP 3 HA -0.03 0.06 0.77 -0.75 4.62 4.66 1xv7A5 TRP 3 HB2 -0.11 0.02 0.12 -0.04 3.23 3.21 1xv7A5 TRP 3 HB3 -0.04 0.04 -0.00 -0.04 3.23 3.18 1xv7A5 TRP 3 HD1 0.07 0.06 -0.19 -0.04 7.22 7.12 1xv7A5 TRP 3 HE1 0.27 0.00 -0.05 -0.04 10.20 10.37 1xv7A5 TRP 3 HE3 -0.02 0.01 -0.00 -0.04 7.59 7.54 1xv7A5 TRP 3 HZ2 0.16 0.00 -0.02 -0.04 7.44 7.55 1xv7A5 TRP 3 HZ3 0.04 0.00 -0.00 -0.04 7.13 7.12 1xv7A5 TRP 3 HH2 0.09 -0.00 -0.00 -0.04 7.19 7.23 1xv7A5 GLN 4 H 0.10 0.13 0.06 -0.55 8.47 8.22 1xv7A5 GLN 4 HA 0.04 0.07 0.28 -0.75 4.36 3.99 1xv7A5 GLN 4 HB2 0.03 0.03 0.08 -0.04 2.15 2.25 1xv7A5 GLN 4 HB3 -0.00 0.04 -0.21 -0.04 2.02 1.81 1xv7A5 GLN 4 HG2 0.01 0.08 -0.01 -0.04 2.40 2.44 1xv7A5 GLN 4 HG3 0.01 -0.08 0.03 -0.04 2.39 2.31 1xv7A5 GLN 4 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 1xv7A5 GLN 4 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 1xv7A5 ARG 5 H 0.02 0.14 0.09 -0.55 8.46 8.15 1xv7A5 ARG 5 HA 0.02 0.08 0.33 -0.75 4.34 4.01 1xv7A5 ARG 5 HB2 0.00 0.03 0.07 -0.04 1.90 1.96 1xv7A5 ARG 5 HB3 0.01 0.01 0.13 -0.04 1.80 1.90 1xv7A5 ARG 5 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 1xv7A5 ARG 5 HG3 -0.00 0.08 -0.11 -0.04 1.67 1.60 1xv7A5 ARG 5 HD2 0.00 0.00 -0.01 -0.04 3.22 3.18 1xv7A5 ARG 5 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1xv7A5 ASN 6 H -0.01 0.12 -0.47 -0.55 8.53 7.62 1xv7A5 ASN 6 HA -0.04 0.09 0.33 -0.75 4.76 4.38 1xv7A5 ASN 6 HB2 -0.02 0.00 0.05 -0.04 2.88 2.87 1xv7A5 ASN 6 HB3 -0.03 -0.02 -0.09 -0.04 2.79 2.61 1xv7A5 ASN 6 HD21 -0.01 -0.10 -0.48 -0.04 7.03 6.40 1xv7A5 ASN 6 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.64 1xv7A5 ILE 7 H -0.10 0.25 -0.06 -0.55 8.25 7.79 1xv7A5 ILE 7 HA -0.07 0.09 0.58 -0.75 4.18 4.02 1xv7A5 ILE 7 HB -0.24 -0.05 0.18 -0.04 1.89 1.75 1xv7A5 ILE 7 HG12 -0.25 -0.03 0.08 -0.04 1.49 1.24 1xv7A5 ILE 7 HG13 -0.17 0.18 -0.00 -0.04 1.21 1.17 1xv7A5 ILE 7 HG23 -0.18 -0.03 -0.01 -0.04 0.93 0.67 1xv7A5 ILE 7 HD13 -0.96 0.02 0.02 -0.04 0.88 -0.08 1xv7A5 ARG 8 H -0.11 0.12 0.03 -0.55 8.46 7.95 1xv7A5 ARG 8 HA -0.07 0.04 0.30 -0.75 4.34 3.86 1xv7A5 ARG 8 HB2 -0.05 -0.02 -0.09 -0.04 1.90 1.69 1xv7A5 ARG 8 HB3 -0.04 0.11 0.00 -0.04 1.80 1.83 1xv7A5 ARG 8 HG2 -0.03 0.03 0.01 -0.04 1.67 1.64 1xv7A5 ARG 8 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.60 1xv7A5 ARG 8 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1xv7A5 ARG 8 HD3 -0.02 0.03 0.00 -0.04 3.22 3.19 1xv7A5 LYS 9 H -0.07 0.03 -0.15 -0.55 8.42 7.68 1xv7A5 LYS 9 HA -0.04 0.01 0.22 -0.75 4.32 3.77 1xv7A5 LYS 9 HB2 -0.02 0.17 0.11 -0.04 1.87 2.09 1xv7A5 LYS 9 HB3 -0.02 0.02 0.15 -0.04 1.79 1.91 1xv7A5 LYS 9 HG2 -0.02 0.03 -0.03 -0.04 1.46 1.40 1xv7A5 LYS 9 HG3 -0.03 -0.02 -0.01 -0.04 1.46 1.36 1xv7A5 LYS 9 HD2 -0.04 -0.18 -0.28 -0.04 1.69 1.14 1xv7A5 LYS 9 HD3 -0.03 0.11 -0.25 -0.04 1.68 1.47 1xv7A5 LYS 9 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 1xv7A5 LYS 9 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1xv7A5 VAL 10 H -0.04 0.01 -0.45 -0.55 8.24 7.21 1xv7A5 VAL 10 HA -0.02 0.14 0.32 -0.75 4.13 3.82 1xv7A5 VAL 10 HB -0.00 -0.09 0.07 -0.04 2.12 2.06 1xv7A5 VAL 10 HG13 0.01 0.01 -0.00 -0.04 0.97 0.94 1xv7A5 VAL 10 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96 1xv7A5 ARG 11 H -0.02 0.31 -0.20 -0.55 8.46 7.99 1xv7A5 ARG 11 HA -0.01 0.15 0.08 -0.75 4.34 3.81 1xv7A5 ARG 11 HB2 -0.02 0.08 0.07 -0.04 1.90 1.99 1xv7A5 ARG 11 HB3 -0.01 -0.07 0.05 -0.04 1.80 1.73 1xv7A5 ARG 11 HG2 -0.02 0.07 -0.06 -0.04 1.67 1.63 1xv7A5 ARG 11 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 1xv7A5 ARG 11 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 1xv7A5 ARG 11 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18