============================================================================= 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 1.450 -0.890 0.111 -99.200 -91.000 TRP 3 1.040 6.061 -4.218 -0.189 -99.200 -91.000 TRP6 3 1.020 5.149 -2.677 1.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv4A5 PHE 1 HA -0.31 -0.06 0.17 -0.75 4.62 3.67 1xv4A5 PHE 1 HB2 -0.70 0.03 0.04 -0.04 3.15 2.48 1xv4A5 PHE 1 HB3 -1.41 0.03 -0.03 -0.04 3.06 1.60 1xv4A5 PHE 1 HD2 -0.52 -0.09 0.04 -0.04 7.28 6.67 1xv4A5 PHE 1 HE2 -0.03 0.02 0.02 -0.04 7.38 7.35 1xv4A5 PHE 1 HZ 0.01 0.02 0.01 -0.04 7.32 7.33 1xv4A5 GLN 2 H -0.63 0.05 0.08 -0.55 8.47 7.42 1xv4A5 GLN 2 HA -0.09 0.11 0.45 -0.75 4.36 4.07 1xv4A5 GLN 2 HB2 -0.23 -0.01 0.12 -0.04 2.15 1.99 1xv4A5 GLN 2 HB3 0.02 -0.03 0.08 -0.04 2.02 2.04 1xv4A5 GLN 2 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 1xv4A5 GLN 2 HG3 -0.04 0.03 0.06 -0.04 2.39 2.39 1xv4A5 GLN 2 HE21 0.05 -0.01 -0.03 -0.04 6.97 6.94 1xv4A5 GLN 2 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1xv4A5 TRP 3 H 0.17 0.02 -0.18 -0.55 7.97 7.43 1xv4A5 TRP 3 HA 0.07 0.06 0.65 -0.75 4.62 4.65 1xv4A5 TRP 3 HB2 0.04 -0.09 -0.01 -0.04 3.23 3.13 1xv4A5 TRP 3 HB3 0.09 0.02 0.03 -0.04 3.23 3.33 1xv4A5 TRP 3 HD1 0.02 -0.07 -0.69 -0.04 7.22 6.44 1xv4A5 TRP 3 HE1 -0.04 0.07 -0.14 -0.04 10.20 10.05 1xv4A5 TRP 3 HE3 -0.02 0.01 -0.02 -0.04 7.59 7.52 1xv4A5 TRP 3 HZ2 -0.22 0.08 -0.04 -0.04 7.44 7.21 1xv4A5 TRP 3 HZ3 -0.59 0.01 -0.01 -0.04 7.13 6.50 1xv4A5 TRP 3 HH2 -0.55 0.02 -0.02 -0.04 7.19 6.60 1xv4A5 GLN 4 H 0.23 0.12 0.10 -0.55 8.47 8.37 1xv4A5 GLN 4 HA 0.11 0.27 0.65 -0.75 4.36 4.64 1xv4A5 GLN 4 HB2 0.11 -0.07 0.09 -0.04 2.15 2.25 1xv4A5 GLN 4 HB3 0.09 0.03 -0.03 -0.04 2.02 2.06 1xv4A5 GLN 4 HG2 0.05 -0.02 -0.00 -0.04 2.40 2.39 1xv4A5 GLN 4 HG3 0.05 0.06 -0.01 -0.04 2.39 2.45 1xv4A5 GLN 4 HE21 0.02 0.05 -0.13 -0.04 6.97 6.87 1xv4A5 GLN 4 HE22 0.04 0.15 -0.02 -0.04 7.69 7.82 1xv4A5 ARG 5 H 0.25 -0.02 -0.01 -0.55 8.46 8.13 1xv4A5 ARG 5 HA 0.21 0.00 0.18 -0.75 4.34 3.98 1xv4A5 ARG 5 HB2 0.07 -0.04 0.17 -0.04 1.90 2.06 1xv4A5 ARG 5 HB3 0.13 0.23 0.39 -0.04 1.80 2.51 1xv4A5 ARG 5 HG2 0.08 -0.10 -0.30 -0.04 1.67 1.31 1xv4A5 ARG 5 HG3 0.05 -0.02 0.05 -0.04 1.67 1.70 1xv4A5 ARG 5 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 1xv4A5 ARG 5 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 1xv4A5 ASN 6 H -0.03 0.06 0.03 -0.55 8.53 8.05 1xv4A5 ASN 6 HA -0.08 0.14 0.48 -0.75 4.76 4.56 1xv4A5 ASN 6 HB2 -0.03 0.05 0.14 -0.04 2.88 3.00 1xv4A5 ASN 6 HB3 -0.00 0.17 -0.04 -0.04 2.79 2.88 1xv4A5 ASN 6 HD21 0.05 0.08 -0.22 -0.04 7.03 6.91 1xv4A5 ASN 6 HD22 0.07 0.04 -0.02 -0.04 7.74 7.78 1xv4A5 ILE 7 H -0.37 0.05 0.03 -0.55 8.25 7.41 1xv4A5 ILE 7 HA -0.30 0.24 0.76 -0.75 4.18 4.12 1xv4A5 ILE 7 HB -0.58 0.02 -0.07 -0.04 1.89 1.21 1xv4A5 ILE 7 HG12 -1.52 -0.02 -0.01 -0.04 1.49 -0.10 1xv4A5 ILE 7 HG13 -0.57 -0.11 0.06 -0.04 1.21 0.55 1xv4A5 ILE 7 HG23 -0.99 0.01 -0.06 -0.04 0.93 -0.15 1xv4A5 ILE 7 HD13 -1.03 0.01 -0.07 -0.04 0.88 -0.25 1xv4A5 ARG 8 H -0.24 -0.00 0.01 -0.55 8.46 7.67 1xv4A5 ARG 8 HA -0.12 0.01 0.29 -0.75 4.34 3.76 1xv4A5 ARG 8 HB2 -0.09 0.09 -0.23 -0.04 1.90 1.63 1xv4A5 ARG 8 HB3 -0.08 0.04 0.15 -0.04 1.80 1.88 1xv4A5 ARG 8 HG2 -0.05 0.03 -0.03 -0.04 1.67 1.57 1xv4A5 ARG 8 HG3 -0.07 0.02 0.00 -0.04 1.67 1.58 1xv4A5 ARG 8 HD2 -0.10 -0.16 -0.19 -0.04 3.22 2.73 1xv4A5 ARG 8 HD3 -0.06 0.05 -0.08 -0.04 3.22 3.09 1xv4A5 LYS 9 H -0.17 -0.01 -0.15 -0.55 8.42 7.54 1xv4A5 LYS 9 HA -0.09 0.17 0.68 -0.75 4.32 4.34 1xv4A5 LYS 9 HB2 -0.10 0.01 0.01 -0.04 1.87 1.75 1xv4A5 LYS 9 HB3 -0.11 0.21 -0.14 -0.04 1.79 1.70 1xv4A5 LYS 9 HG2 -0.24 0.14 -0.28 -0.04 1.46 1.03 1xv4A5 LYS 9 HG3 -0.27 -0.11 -0.09 -0.04 1.46 0.95 1xv4A5 LYS 9 HD2 -0.13 -0.06 0.00 -0.04 1.69 1.46 1xv4A5 LYS 9 HD3 -0.12 0.07 -0.04 -0.04 1.68 1.56 1xv4A5 LYS 9 HE2 -0.30 0.04 -0.04 -0.04 2.99 2.65 1xv4A5 LYS 9 HE3 -0.45 -0.04 -0.04 -0.04 2.99 2.43 1xv4A5 VAL 10 H -0.13 0.06 0.02 -0.55 8.24 7.64 1xv4A5 VAL 10 HA -0.05 0.24 0.67 -0.75 4.13 4.24 1xv4A5 VAL 10 HB -0.05 0.04 0.01 -0.04 2.12 2.07 1xv4A5 VAL 10 HG13 -0.05 0.00 0.08 -0.04 0.97 0.96 1xv4A5 VAL 10 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 1xv4A5 ARG 11 H -0.03 0.12 0.04 -0.55 8.46 8.05 1xv4A5 ARG 11 HA -0.01 0.21 0.41 -0.75 4.34 4.20 1xv4A5 ARG 11 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 1xv4A5 ARG 11 HB3 0.02 0.03 0.07 -0.04 1.80 1.88 1xv4A5 ARG 11 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1xv4A5 ARG 11 HG3 0.00 0.03 -0.02 -0.04 1.67 1.64 1xv4A5 ARG 11 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 1xv4A5 ARG 11 HD3 0.02 -0.00 0.02 -0.04 3.22 3.21