============================================================================= 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 1.655 0.739 -1.751 -99.200 -91.000 TRP 3 1.040 5.387 -0.514 -5.407 -99.200 -91.000 TRP6 3 1.020 4.902 1.568 -6.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xv7A7 PHE 1 HA -0.08 -0.06 0.18 -0.75 4.62 3.90 1xv7A7 PHE 1 HB2 -0.47 -0.02 -0.07 -0.04 3.15 2.54 1xv7A7 PHE 1 HB3 -0.30 0.02 0.03 -0.04 3.06 2.77 1xv7A7 PHE 1 HD2 -0.26 -0.05 -0.08 -0.04 7.28 6.85 1xv7A7 PHE 1 HE2 -0.09 0.01 0.01 -0.04 7.38 7.27 1xv7A7 PHE 1 HZ -0.11 0.01 0.01 -0.04 7.32 7.19 1xv7A7 GLN 2 H 0.16 0.13 -0.00 -0.55 8.47 8.22 1xv7A7 GLN 2 HA 0.08 0.19 0.79 -0.75 4.36 4.67 1xv7A7 GLN 2 HB2 0.07 0.01 0.07 -0.04 2.15 2.25 1xv7A7 GLN 2 HB3 0.12 -0.02 0.19 -0.04 2.02 2.27 1xv7A7 GLN 2 HG2 0.06 -0.02 -0.01 -0.04 2.40 2.38 1xv7A7 GLN 2 HG3 0.02 0.06 -0.01 -0.04 2.39 2.42 1xv7A7 GLN 2 HE21 0.00 0.03 -0.03 -0.04 6.97 6.94 1xv7A7 GLN 2 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1xv7A7 TRP 3 H 0.42 0.36 -0.17 -0.55 7.97 8.03 1xv7A7 TRP 3 HA 0.09 0.15 0.72 -0.75 4.62 4.83 1xv7A7 TRP 3 HB2 0.36 0.07 0.09 -0.04 3.23 3.71 1xv7A7 TRP 3 HB3 0.11 -0.08 0.01 -0.04 3.23 3.23 1xv7A7 TRP 3 HD1 0.09 0.07 -0.28 -0.04 7.22 7.06 1xv7A7 TRP 3 HE1 -0.02 0.03 -0.05 -0.04 10.20 10.12 1xv7A7 TRP 3 HE3 -0.03 -0.01 -0.03 -0.04 7.59 7.48 1xv7A7 TRP 3 HZ2 -0.09 0.02 -0.03 -0.04 7.44 7.30 1xv7A7 TRP 3 HZ3 -0.11 -0.01 -0.03 -0.04 7.13 6.94 1xv7A7 TRP 3 HH2 -0.11 0.00 -0.04 -0.04 7.19 7.01 1xv7A7 GLN 4 H 0.13 0.32 -0.02 -0.55 8.47 8.36 1xv7A7 GLN 4 HA 0.09 0.15 0.49 -0.75 4.36 4.33 1xv7A7 GLN 4 HB2 0.06 0.03 0.03 -0.04 2.15 2.23 1xv7A7 GLN 4 HB3 0.03 0.02 0.16 -0.04 2.02 2.19 1xv7A7 GLN 4 HG2 0.02 0.01 0.04 -0.04 2.40 2.42 1xv7A7 GLN 4 HG3 0.03 0.02 0.00 -0.04 2.39 2.41 1xv7A7 GLN 4 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 1xv7A7 GLN 4 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1xv7A7 ARG 5 H 0.10 0.49 -0.24 -0.55 8.46 8.26 1xv7A7 ARG 5 HA -0.00 -0.01 0.21 -0.75 4.34 3.78 1xv7A7 ARG 5 HB2 0.01 -0.02 0.15 -0.04 1.90 1.99 1xv7A7 ARG 5 HB3 0.04 0.02 0.05 -0.04 1.80 1.87 1xv7A7 ARG 5 HG2 0.02 -0.01 -0.40 -0.04 1.67 1.24 1xv7A7 ARG 5 HG3 -0.00 0.07 0.05 -0.04 1.67 1.74 1xv7A7 ARG 5 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1xv7A7 ARG 5 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1xv7A7 ASN 6 H -0.15 0.06 -0.47 -0.55 8.53 7.43 1xv7A7 ASN 6 HA -0.11 0.11 0.71 -0.75 4.76 4.71 1xv7A7 ASN 6 HB2 -0.08 -0.02 -0.04 -0.04 2.88 2.70 1xv7A7 ASN 6 HB3 -0.09 0.01 0.04 -0.04 2.79 2.70 1xv7A7 ASN 6 HD21 -0.03 0.44 -0.10 -0.04 7.03 7.30 1xv7A7 ASN 6 HD22 -0.02 -0.06 -0.04 -0.04 7.74 7.57 1xv7A7 ILE 7 H -0.20 0.11 -0.06 -0.55 8.25 7.55 1xv7A7 ILE 7 HA -0.31 0.24 0.72 -0.75 4.18 4.08 1xv7A7 ILE 7 HB -0.40 -0.10 0.07 -0.04 1.89 1.41 1xv7A7 ILE 7 HG12 -2.30 0.05 -0.08 -0.04 1.49 -0.89 1xv7A7 ILE 7 HG13 -1.11 0.18 -0.29 -0.04 1.21 -0.05 1xv7A7 ILE 7 HG23 -0.38 0.00 -0.06 -0.04 0.93 0.45 1xv7A7 ILE 7 HD13 -0.57 -0.02 -0.19 -0.04 0.88 0.06 1xv7A7 ARG 8 H -0.15 0.07 0.10 -0.55 8.46 7.92 1xv7A7 ARG 8 HA -0.07 0.00 0.31 -0.75 4.34 3.83 1xv7A7 ARG 8 HB2 -0.07 -0.05 -0.12 -0.04 1.90 1.61 1xv7A7 ARG 8 HB3 -0.07 0.17 0.02 -0.04 1.80 1.88 1xv7A7 ARG 8 HG2 -0.04 0.03 0.05 -0.04 1.67 1.67 1xv7A7 ARG 8 HG3 -0.04 -0.00 0.11 -0.04 1.67 1.70 1xv7A7 ARG 8 HD2 -0.04 -0.04 0.04 -0.04 3.22 3.14 1xv7A7 ARG 8 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 1xv7A7 LYS 9 H -0.09 0.02 -0.24 -0.55 8.42 7.56 1xv7A7 LYS 9 HA -0.03 0.20 0.64 -0.75 4.32 4.37 1xv7A7 LYS 9 HB2 -0.07 -0.01 -0.06 -0.04 1.87 1.69 1xv7A7 LYS 9 HB3 -0.03 -0.01 0.15 -0.04 1.79 1.86 1xv7A7 LYS 9 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 1xv7A7 LYS 9 HG3 -0.05 0.14 -0.29 -0.04 1.46 1.22 1xv7A7 LYS 9 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.57 1xv7A7 LYS 9 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1xv7A7 LYS 9 HE2 -0.04 0.04 -0.03 -0.04 2.99 2.93 1xv7A7 LYS 9 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1xv7A7 VAL 10 H -0.03 0.10 -0.15 -0.55 8.24 7.61 1xv7A7 VAL 10 HA 0.00 0.16 0.54 -0.75 4.13 4.08 1xv7A7 VAL 10 HB 0.00 0.05 0.12 -0.04 2.12 2.26 1xv7A7 VAL 10 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.90 1xv7A7 VAL 10 HG23 -0.01 0.00 0.04 -0.04 0.95 0.95 1xv7A7 ARG 11 H -0.00 0.54 -0.26 -0.55 8.46 8.18 1xv7A7 ARG 11 HA -0.00 0.19 0.48 -0.75 4.34 4.26 1xv7A7 ARG 11 HB2 -0.01 -0.02 -0.22 -0.04 1.90 1.61 1xv7A7 ARG 11 HB3 -0.01 0.05 -0.01 -0.04 1.80 1.79 1xv7A7 ARG 11 HG2 -0.00 -0.00 0.01 -0.04 1.67 1.63 1xv7A7 ARG 11 HG3 -0.00 0.02 -0.01 -0.04 1.67 1.63 1xv7A7 ARG 11 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 1xv7A7 ARG 11 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.16