============================================================================= 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 3.637 2.109 -4.334 -99.200 -91.000 TRP 3 1.040 7.204 -1.598 -1.654 -99.200 -91.000 TRP6 3 1.020 7.675 0.688 -1.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv4A3 PHE 1 HA -0.16 0.01 0.20 -0.75 4.62 3.92 1xv4A3 PHE 1 HB2 -0.19 0.02 0.03 -0.04 3.15 2.98 1xv4A3 PHE 1 HB3 -0.18 -0.00 0.05 -0.04 3.06 2.89 1xv4A3 PHE 1 HD2 -0.43 0.01 -0.05 -0.04 7.28 6.77 1xv4A3 PHE 1 HE2 -0.53 0.02 -0.01 -0.04 7.38 6.81 1xv4A3 PHE 1 HZ -0.28 0.02 -0.00 -0.04 7.32 7.01 1xv4A3 GLN 2 H -1.70 0.10 0.09 -0.55 8.47 6.41 1xv4A3 GLN 2 HA -0.43 0.17 0.80 -0.75 4.36 4.15 1xv4A3 GLN 2 HB2 -1.82 -0.04 -0.00 -0.04 2.15 0.25 1xv4A3 GLN 2 HB3 -0.62 -0.01 0.01 -0.04 2.02 1.35 1xv4A3 GLN 2 HG2 -0.29 0.11 -0.06 -0.04 2.40 2.12 1xv4A3 GLN 2 HG3 -0.26 -0.03 -0.04 -0.04 2.39 2.03 1xv4A3 GLN 2 HE21 -0.10 -0.02 -0.01 -0.04 6.97 6.80 1xv4A3 GLN 2 HE22 -0.08 -0.01 -0.01 -0.04 7.69 7.55 1xv4A3 TRP 3 H -0.96 0.02 0.14 -0.55 7.97 6.63 1xv4A3 TRP 3 HA -0.11 0.08 0.51 -0.75 4.62 4.35 1xv4A3 TRP 3 HB2 -0.07 0.07 -0.06 -0.04 3.23 3.12 1xv4A3 TRP 3 HB3 -0.11 0.06 0.10 -0.04 3.23 3.25 1xv4A3 TRP 3 HD1 -0.05 -0.17 -0.23 -0.04 7.22 6.73 1xv4A3 TRP 3 HE1 0.04 0.08 -0.02 -0.04 10.20 10.26 1xv4A3 TRP 3 HE3 -0.07 0.02 0.05 -0.04 7.59 7.55 1xv4A3 TRP 3 HZ2 0.21 0.03 0.02 -0.04 7.44 7.65 1xv4A3 TRP 3 HZ3 0.12 0.02 0.03 -0.04 7.13 7.26 1xv4A3 TRP 3 HH2 0.23 0.02 0.02 -0.04 7.19 7.42 1xv4A3 GLN 4 H 0.15 0.15 0.06 -0.55 8.47 8.28 1xv4A3 GLN 4 HA 0.06 0.18 0.29 -0.75 4.36 4.13 1xv4A3 GLN 4 HB2 0.05 -0.01 0.12 -0.04 2.15 2.26 1xv4A3 GLN 4 HB3 0.04 0.01 0.16 -0.04 2.02 2.20 1xv4A3 GLN 4 HG2 0.02 0.04 -0.00 -0.04 2.40 2.41 1xv4A3 GLN 4 HG3 0.02 -0.01 0.03 -0.04 2.39 2.38 1xv4A3 GLN 4 HE21 0.02 0.02 -0.05 -0.04 6.97 6.92 1xv4A3 GLN 4 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 1xv4A3 ARG 5 H 0.24 0.65 -0.01 -0.55 8.46 8.79 1xv4A3 ARG 5 HA 0.22 0.02 0.23 -0.75 4.34 4.05 1xv4A3 ARG 5 HB2 0.06 0.10 -0.04 -0.04 1.90 1.98 1xv4A3 ARG 5 HB3 0.07 -0.01 0.19 -0.04 1.80 2.00 1xv4A3 ARG 5 HG2 0.10 0.02 0.04 -0.04 1.67 1.78 1xv4A3 ARG 5 HG3 0.07 0.01 -0.04 -0.04 1.67 1.67 1xv4A3 ARG 5 HD2 0.04 -0.00 -0.05 -0.04 3.22 3.17 1xv4A3 ARG 5 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1xv4A3 ASN 6 H 0.08 0.06 -0.43 -0.55 8.53 7.69 1xv4A3 ASN 6 HA -0.09 0.08 0.45 -0.75 4.76 4.45 1xv4A3 ASN 6 HB2 -0.02 0.21 -0.32 -0.04 2.88 2.71 1xv4A3 ASN 6 HB3 -0.02 -0.03 -0.15 -0.04 2.79 2.55 1xv4A3 ASN 6 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.87 1xv4A3 ASN 6 HD22 -0.05 0.02 -0.10 -0.04 7.74 7.57 1xv4A3 ILE 7 H -0.37 0.22 -0.03 -0.55 8.25 7.52 1xv4A3 ILE 7 HA -1.08 0.11 0.58 -0.75 4.18 3.04 1xv4A3 ILE 7 HB -0.37 -0.00 -0.01 -0.04 1.89 1.46 1xv4A3 ILE 7 HG12 -0.27 0.05 0.02 -0.04 1.49 1.25 1xv4A3 ILE 7 HG13 -0.82 -0.08 0.01 -0.04 1.21 0.27 1xv4A3 ILE 7 HG23 -1.01 0.01 0.03 -0.04 0.93 -0.08 1xv4A3 ILE 7 HD13 -0.05 0.03 0.01 -0.04 0.88 0.84 1xv4A3 ARG 8 H -0.22 0.03 -0.18 -0.55 8.46 7.54 1xv4A3 ARG 8 HA -0.12 0.10 0.36 -0.75 4.34 3.92 1xv4A3 ARG 8 HB2 -0.08 -0.00 -0.02 -0.04 1.90 1.76 1xv4A3 ARG 8 HB3 -0.12 0.15 0.14 -0.04 1.80 1.93 1xv4A3 ARG 8 HG2 -0.17 0.03 -0.35 -0.04 1.67 1.15 1xv4A3 ARG 8 HG3 -0.12 -0.09 -0.08 -0.04 1.67 1.34 1xv4A3 ARG 8 HD2 -0.06 -0.01 -0.09 -0.04 3.22 3.03 1xv4A3 ARG 8 HD3 -0.07 0.02 -0.05 -0.04 3.22 3.08 1xv4A3 LYS 9 H -0.11 0.13 0.13 -0.55 8.42 8.02 1xv4A3 LYS 9 HA -0.05 0.16 0.65 -0.75 4.32 4.33 1xv4A3 LYS 9 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.83 1xv4A3 LYS 9 HB3 -0.04 0.13 -0.03 -0.04 1.79 1.81 1xv4A3 LYS 9 HG2 -0.03 0.07 -0.08 -0.04 1.46 1.38 1xv4A3 LYS 9 HG3 -0.05 -0.06 -0.12 -0.04 1.46 1.19 1xv4A3 LYS 9 HD2 -0.03 -0.04 -0.19 -0.04 1.69 1.39 1xv4A3 LYS 9 HD3 -0.02 0.09 -0.16 -0.04 1.68 1.55 1xv4A3 LYS 9 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.84 1xv4A3 LYS 9 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1xv4A3 VAL 10 H -0.02 0.16 0.13 -0.55 8.24 7.95 1xv4A3 VAL 10 HA -0.01 0.17 0.56 -0.75 4.13 4.09 1xv4A3 VAL 10 HB -0.01 -0.03 0.11 -0.04 2.12 2.16 1xv4A3 VAL 10 HG13 0.00 0.01 -0.02 -0.04 0.97 0.93 1xv4A3 VAL 10 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 1xv4A3 ARG 11 H -0.01 0.08 -0.08 -0.55 8.46 7.89 1xv4A3 ARG 11 HA 0.00 0.26 0.63 -0.75 4.34 4.48 1xv4A3 ARG 11 HB2 -0.00 -0.04 -0.10 -0.04 1.90 1.72 1xv4A3 ARG 11 HB3 -0.00 0.01 0.03 -0.04 1.80 1.80 1xv4A3 ARG 11 HG2 0.01 0.07 -0.03 -0.04 1.67 1.68 1xv4A3 ARG 11 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.61 1xv4A3 ARG 11 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1xv4A3 ARG 11 HD3 0.01 0.02 0.04 -0.04 3.22 3.25