============================================================================= 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 4.824 1.917 -3.259 -99.200 -91.000 TRP 3 1.040 5.977 -2.967 0.076 -99.200 -91.000 TRP6 3 1.020 6.019 -0.825 1.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv4A1 PHE 1 HA -0.37 -0.05 0.20 -0.75 4.62 3.64 1xv4A1 PHE 1 HB2 -0.57 0.03 0.04 -0.04 3.15 2.61 1xv4A1 PHE 1 HB3 -2.07 -0.02 0.00 -0.04 3.06 0.93 1xv4A1 PHE 1 HD2 -0.22 -0.04 -0.22 -0.04 7.28 6.76 1xv4A1 PHE 1 HE2 0.07 0.02 -0.09 -0.04 7.38 7.34 1xv4A1 PHE 1 HZ 0.06 0.02 -0.04 -0.04 7.32 7.31 1xv4A1 GLN 2 H -0.78 0.11 0.03 -0.55 8.47 7.28 1xv4A1 GLN 2 HA -0.24 0.17 0.54 -0.75 4.36 4.08 1xv4A1 GLN 2 HB2 -0.27 -0.00 0.09 -0.04 2.15 1.93 1xv4A1 GLN 2 HB3 -0.28 -0.02 0.20 -0.04 2.02 1.88 1xv4A1 GLN 2 HG2 -0.11 -0.02 0.04 -0.04 2.40 2.27 1xv4A1 GLN 2 HG3 -0.07 0.01 0.01 -0.04 2.39 2.29 1xv4A1 GLN 2 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 1xv4A1 GLN 2 HE22 -0.05 -0.00 -0.01 -0.04 7.69 7.59 1xv4A1 TRP 3 H -0.39 0.49 -0.05 -0.55 7.97 7.48 1xv4A1 TRP 3 HA 0.17 0.15 0.72 -0.75 4.62 4.90 1xv4A1 TRP 3 HB2 0.09 -0.08 -0.03 -0.04 3.23 3.18 1xv4A1 TRP 3 HB3 0.28 0.05 -0.07 -0.04 3.23 3.44 1xv4A1 TRP 3 HD1 0.07 -0.16 0.00 -0.04 7.22 7.09 1xv4A1 TRP 3 HE1 0.05 0.01 0.06 -0.04 10.20 10.28 1xv4A1 TRP 3 HE3 -0.39 -0.02 -0.08 -0.04 7.59 7.06 1xv4A1 TRP 3 HZ2 0.03 0.06 0.07 -0.04 7.44 7.56 1xv4A1 TRP 3 HZ3 -0.37 -0.01 -0.03 -0.04 7.13 6.67 1xv4A1 TRP 3 HH2 -0.04 0.05 0.02 -0.04 7.19 7.19 1xv4A1 GLN 4 H 0.27 0.17 0.07 -0.55 8.47 8.43 1xv4A1 GLN 4 HA 0.15 0.18 0.50 -0.75 4.36 4.44 1xv4A1 GLN 4 HB2 0.11 0.01 0.09 -0.04 2.15 2.32 1xv4A1 GLN 4 HB3 0.09 0.01 0.15 -0.04 2.02 2.23 1xv4A1 GLN 4 HG2 0.05 -0.00 0.05 -0.04 2.40 2.46 1xv4A1 GLN 4 HG3 0.06 0.02 0.07 -0.04 2.39 2.50 1xv4A1 GLN 4 HE21 0.04 -0.01 0.00 -0.04 6.97 6.96 1xv4A1 GLN 4 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 1xv4A1 ARG 5 H 0.36 0.41 -0.48 -0.55 8.46 8.21 1xv4A1 ARG 5 HA 0.03 0.02 0.25 -0.75 4.34 3.88 1xv4A1 ARG 5 HB2 0.06 0.10 -0.14 -0.04 1.90 1.88 1xv4A1 ARG 5 HB3 0.03 -0.00 0.20 -0.04 1.80 1.98 1xv4A1 ARG 5 HG2 0.14 -0.00 0.06 -0.04 1.67 1.82 1xv4A1 ARG 5 HG3 0.18 0.05 0.02 -0.04 1.67 1.89 1xv4A1 ARG 5 HD2 0.07 0.00 -0.04 -0.04 3.22 3.21 1xv4A1 ARG 5 HD3 0.05 -0.01 0.01 -0.04 3.22 3.23 1xv4A1 ASN 6 H -0.15 0.01 -0.35 -0.55 8.53 7.50 1xv4A1 ASN 6 HA -0.12 0.12 0.56 -0.75 4.76 4.56 1xv4A1 ASN 6 HB2 -0.02 0.01 -0.12 -0.04 2.88 2.72 1xv4A1 ASN 6 HB3 -0.05 -0.02 0.08 -0.04 2.79 2.77 1xv4A1 ASN 6 HD21 0.00 0.12 -0.11 -0.04 7.03 7.00 1xv4A1 ASN 6 HD22 -0.01 -0.05 -0.02 -0.04 7.74 7.62 1xv4A1 ILE 7 H -0.40 0.14 -0.06 -0.55 8.25 7.38 1xv4A1 ILE 7 HA -0.24 0.21 0.80 -0.75 4.18 4.20 1xv4A1 ILE 7 HB -0.43 0.02 -0.08 -0.04 1.89 1.37 1xv4A1 ILE 7 HG12 -1.14 0.00 -0.03 -0.04 1.49 0.28 1xv4A1 ILE 7 HG13 -0.50 -0.17 -0.07 -0.04 1.21 0.43 1xv4A1 ILE 7 HG23 -0.68 0.00 -0.07 -0.04 0.93 0.14 1xv4A1 ILE 7 HD13 -0.96 0.03 -0.16 -0.04 0.88 -0.24 1xv4A1 ARG 8 H -0.23 0.11 -0.09 -0.55 8.46 7.70 1xv4A1 ARG 8 HA -0.10 0.10 0.41 -0.75 4.34 4.00 1xv4A1 ARG 8 HB2 -0.15 -0.07 -0.31 -0.04 1.90 1.33 1xv4A1 ARG 8 HB3 -0.10 -0.03 -0.07 -0.04 1.80 1.56 1xv4A1 ARG 8 HG2 -0.09 0.21 0.25 -0.04 1.67 2.00 1xv4A1 ARG 8 HG3 -0.08 -0.02 -0.01 -0.04 1.67 1.52 1xv4A1 ARG 8 HD2 -0.05 -0.00 0.01 -0.04 3.22 3.14 1xv4A1 ARG 8 HD3 -0.06 -0.05 -0.02 -0.04 3.22 3.05 1xv4A1 LYS 9 H -0.18 0.09 -0.08 -0.55 8.42 7.70 1xv4A1 LYS 9 HA -0.09 0.23 0.49 -0.75 4.32 4.19 1xv4A1 LYS 9 HB2 -0.07 -0.05 0.10 -0.04 1.87 1.82 1xv4A1 LYS 9 HB3 -0.05 -0.03 0.18 -0.04 1.79 1.85 1xv4A1 LYS 9 HG2 -0.05 0.20 0.09 -0.04 1.46 1.67 1xv4A1 LYS 9 HG3 -0.05 -0.01 -0.17 -0.04 1.46 1.19 1xv4A1 LYS 9 HD2 -0.03 0.03 0.00 -0.04 1.69 1.66 1xv4A1 LYS 9 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 1xv4A1 LYS 9 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.92 1xv4A1 LYS 9 HE3 -0.03 0.05 0.03 -0.04 2.99 3.01 1xv4A1 VAL 10 H -0.06 0.04 0.12 -0.55 8.24 7.79 1xv4A1 VAL 10 HA -0.06 0.19 0.73 -0.75 4.13 4.23 1xv4A1 VAL 10 HB 0.01 -0.06 0.08 -0.04 2.12 2.11 1xv4A1 VAL 10 HG13 0.10 0.03 -0.06 -0.04 0.97 1.00 1xv4A1 VAL 10 HG23 0.01 0.02 -0.14 -0.04 0.95 0.79 1xv4A1 ARG 11 H -0.00 0.01 0.09 -0.55 8.46 8.00 1xv4A1 ARG 11 HA 0.06 0.14 0.22 -0.75 4.34 4.01 1xv4A1 ARG 11 HB2 0.01 -0.00 0.11 -0.04 1.90 1.98 1xv4A1 ARG 11 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.82 1xv4A1 ARG 11 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 1xv4A1 ARG 11 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 1xv4A1 ARG 11 HD2 0.04 0.03 0.02 -0.04 3.22 3.27 1xv4A1 ARG 11 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21