============================================================================= 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 6.133 3.397 -2.773 -99.200 -91.000 TRP 3 1.040 6.489 -2.525 -0.323 -99.200 -91.000 TRP6 3 1.020 6.677 -0.250 0.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv4A4 PHE 1 HA -0.20 0.02 0.19 -0.75 4.62 3.88 1xv4A4 PHE 1 HB2 -0.86 -0.00 0.07 -0.04 3.15 2.32 1xv4A4 PHE 1 HB3 -1.18 -0.10 -0.05 -0.04 3.06 1.68 1xv4A4 PHE 1 HD2 -0.02 -0.00 -0.03 -0.04 7.28 7.19 1xv4A4 PHE 1 HE2 0.15 0.01 -0.01 -0.04 7.38 7.50 1xv4A4 PHE 1 HZ 0.14 0.02 -0.00 -0.04 7.32 7.44 1xv4A4 GLN 2 H -0.41 0.15 0.08 -0.55 8.47 7.75 1xv4A4 GLN 2 HA -0.26 -0.00 0.35 -0.75 4.36 3.70 1xv4A4 GLN 2 HB2 -0.11 -0.01 -0.05 -0.04 2.15 1.94 1xv4A4 GLN 2 HB3 -0.06 0.12 0.13 -0.04 2.02 2.16 1xv4A4 GLN 2 HG2 -0.03 0.01 0.05 -0.04 2.40 2.38 1xv4A4 GLN 2 HG3 -0.06 -0.02 0.04 -0.04 2.39 2.31 1xv4A4 GLN 2 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1xv4A4 GLN 2 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 1xv4A4 TRP 3 H -0.76 0.01 -0.04 -0.55 7.97 6.63 1xv4A4 TRP 3 HA 0.06 0.19 0.52 -0.75 4.62 4.63 1xv4A4 TRP 3 HB2 -0.02 -0.04 -0.01 -0.04 3.23 3.12 1xv4A4 TRP 3 HB3 0.02 0.11 -0.02 -0.04 3.23 3.29 1xv4A4 TRP 3 HD1 -0.02 -0.12 -0.05 -0.04 7.22 7.00 1xv4A4 TRP 3 HE1 -0.04 0.07 0.04 -0.04 10.20 10.22 1xv4A4 TRP 3 HE3 -0.54 0.05 -0.04 -0.04 7.59 7.01 1xv4A4 TRP 3 HZ2 -0.09 0.07 0.04 -0.04 7.44 7.42 1xv4A4 TRP 3 HZ3 -1.55 0.04 -0.01 -0.04 7.13 5.57 1xv4A4 TRP 3 HH2 -0.27 0.02 0.01 -0.04 7.19 6.92 1xv4A4 GLN 4 H 0.23 0.17 0.07 -0.55 8.47 8.39 1xv4A4 GLN 4 HA 0.12 0.18 0.46 -0.75 4.36 4.37 1xv4A4 GLN 4 HB2 0.09 0.02 0.11 -0.04 2.15 2.32 1xv4A4 GLN 4 HB3 0.07 0.01 0.11 -0.04 2.02 2.17 1xv4A4 GLN 4 HG2 0.05 0.02 0.08 -0.04 2.40 2.51 1xv4A4 GLN 4 HG3 0.06 0.02 0.02 -0.04 2.39 2.45 1xv4A4 GLN 4 HE21 0.05 0.01 0.02 -0.04 6.97 7.00 1xv4A4 GLN 4 HE22 0.03 -0.00 0.01 -0.04 7.69 7.69 1xv4A4 ARG 5 H 0.36 0.32 -0.70 -0.55 8.46 7.89 1xv4A4 ARG 5 HA 0.06 -0.03 0.21 -0.75 4.34 3.82 1xv4A4 ARG 5 HB2 0.05 0.14 -0.00 -0.04 1.90 2.05 1xv4A4 ARG 5 HB3 0.03 -0.02 0.14 -0.04 1.80 1.91 1xv4A4 ARG 5 HG2 0.10 -0.02 0.00 -0.04 1.67 1.71 1xv4A4 ARG 5 HG3 0.21 0.02 0.01 -0.04 1.67 1.87 1xv4A4 ARG 5 HD2 0.06 0.01 -0.06 -0.04 3.22 3.19 1xv4A4 ARG 5 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.21 1xv4A4 ASN 6 H -0.20 0.01 -0.29 -0.55 8.53 7.51 1xv4A4 ASN 6 HA -0.14 0.14 0.46 -0.75 4.76 4.47 1xv4A4 ASN 6 HB2 -0.04 0.19 -0.33 -0.04 2.88 2.65 1xv4A4 ASN 6 HB3 -0.04 -0.06 -0.07 -0.04 2.79 2.57 1xv4A4 ASN 6 HD21 -0.03 -0.03 0.01 -0.04 7.03 6.94 1xv4A4 ASN 6 HD22 -0.04 -0.00 -0.01 -0.04 7.74 7.65 1xv4A4 ILE 7 H -0.45 0.08 -0.08 -0.55 8.25 7.25 1xv4A4 ILE 7 HA -0.32 0.22 0.82 -0.75 4.18 4.15 1xv4A4 ILE 7 HB -0.55 0.04 0.01 -0.04 1.89 1.35 1xv4A4 ILE 7 HG12 -1.61 -0.07 0.02 -0.04 1.49 -0.21 1xv4A4 ILE 7 HG13 -0.61 -0.11 0.14 -0.04 1.21 0.59 1xv4A4 ILE 7 HG23 -0.98 0.00 -0.03 -0.04 0.93 -0.11 1xv4A4 ILE 7 HD13 -0.84 0.02 -0.01 -0.04 0.88 0.01 1xv4A4 ARG 8 H -0.30 0.07 0.04 -0.55 8.46 7.71 1xv4A4 ARG 8 HA -0.12 0.13 0.30 -0.75 4.34 3.89 1xv4A4 ARG 8 HB2 -0.14 -0.08 -0.03 -0.04 1.90 1.62 1xv4A4 ARG 8 HB3 -0.09 0.01 -0.04 -0.04 1.80 1.63 1xv4A4 ARG 8 HG2 -0.09 0.04 0.16 -0.04 1.67 1.74 1xv4A4 ARG 8 HG3 -0.11 0.10 -0.01 -0.04 1.67 1.61 1xv4A4 ARG 8 HD2 -0.06 0.01 -0.00 -0.04 3.22 3.12 1xv4A4 ARG 8 HD3 -0.07 -0.04 -0.02 -0.04 3.22 3.05 1xv4A4 LYS 9 H -0.18 0.14 0.13 -0.55 8.42 7.96 1xv4A4 LYS 9 HA -0.08 0.23 0.49 -0.75 4.32 4.20 1xv4A4 LYS 9 HB2 -0.06 0.07 -0.14 -0.04 1.87 1.69 1xv4A4 LYS 9 HB3 -0.05 -0.04 0.06 -0.04 1.79 1.72 1xv4A4 LYS 9 HG2 -0.03 0.06 0.06 -0.04 1.46 1.51 1xv4A4 LYS 9 HG3 -0.03 -0.15 0.16 -0.04 1.46 1.40 1xv4A4 LYS 9 HD2 -0.05 0.23 0.20 -0.04 1.69 2.03 1xv4A4 LYS 9 HD3 -0.04 0.01 0.02 -0.04 1.68 1.64 1xv4A4 LYS 9 HE2 -0.02 -0.05 0.06 -0.04 2.99 2.93 1xv4A4 LYS 9 HE3 -0.03 0.05 0.05 -0.04 2.99 3.02 1xv4A4 VAL 10 H -0.03 0.15 0.13 -0.55 8.24 7.94 1xv4A4 VAL 10 HA 0.02 0.14 0.72 -0.75 4.13 4.26 1xv4A4 VAL 10 HB 0.01 -0.00 0.11 -0.04 2.12 2.20 1xv4A4 VAL 10 HG13 0.06 0.01 -0.03 -0.04 0.97 0.97 1xv4A4 VAL 10 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1xv4A4 ARG 11 H -0.01 0.06 -0.07 -0.55 8.46 7.88 1xv4A4 ARG 11 HA 0.03 0.26 0.57 -0.75 4.34 4.45 1xv4A4 ARG 11 HB2 0.02 -0.03 -0.13 -0.04 1.90 1.72 1xv4A4 ARG 11 HB3 0.01 0.01 0.03 -0.04 1.80 1.82 1xv4A4 ARG 11 HG2 0.03 0.01 0.04 -0.04 1.67 1.71 1xv4A4 ARG 11 HG3 0.04 0.07 0.00 -0.04 1.67 1.74 1xv4A4 ARG 11 HD2 0.03 0.02 -0.00 -0.04 3.22 3.22 1xv4A4 ARG 11 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17