============================================================================= 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 5.390 -0.488 0.971 -99.200 -91.000 TRP 3 1.040 -1.968 -5.845 -0.792 -99.200 -91.000 TRP6 3 1.020 -3.293 -4.395 0.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gmcA15 PHE 1 HA -0.08 -0.01 0.21 -0.75 4.62 3.99 2gmcA15 PHE 1 HB2 -0.07 0.03 -0.02 -0.04 3.15 3.05 2gmcA15 PHE 1 HB3 -0.08 0.02 0.05 -0.04 3.06 3.01 2gmcA15 PHE 1 HD2 -0.09 0.01 -0.08 -0.04 7.28 7.08 2gmcA15 PHE 1 HE2 -0.08 0.02 -0.00 -0.04 7.38 7.28 2gmcA15 PHE 1 HZ -0.08 0.02 0.01 -0.04 7.32 7.23 2gmcA15 GLN 2 H -0.78 0.19 0.11 -0.55 8.47 7.44 2gmcA15 GLN 2 HA -0.08 0.11 0.52 -0.75 4.36 4.16 2gmcA15 GLN 2 HB2 -0.26 0.04 0.06 -0.04 2.15 1.95 2gmcA15 GLN 2 HB3 -0.37 0.02 0.11 -0.04 2.02 1.74 2gmcA15 GLN 2 HG2 -1.06 0.02 0.11 -0.04 2.40 1.43 2gmcA15 GLN 2 HG3 -1.51 -0.05 0.02 -0.04 2.39 0.82 2gmcA15 GLN 2 HE21 -0.49 -0.00 0.03 -0.04 6.97 6.46 2gmcA15 GLN 2 HE22 -0.23 0.01 0.01 -0.04 7.69 7.44 2gmcA15 TRP 3 H -0.49 -0.02 -0.14 -0.55 7.97 6.77 2gmcA15 TRP 3 HA -0.01 0.16 0.39 -0.75 4.62 4.41 2gmcA15 TRP 3 HB2 -0.02 0.00 0.02 -0.04 3.23 3.19 2gmcA15 TRP 3 HB3 -0.03 0.20 0.04 -0.04 3.23 3.41 2gmcA15 TRP 3 HD1 -0.04 0.07 -0.14 -0.04 7.22 7.07 2gmcA15 TRP 3 HE1 -0.06 0.01 -0.04 -0.04 10.20 10.08 2gmcA15 TRP 3 HE3 -0.04 -0.02 -0.49 -0.04 7.59 7.01 2gmcA15 TRP 3 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.34 2gmcA15 TRP 3 HZ3 -0.04 0.02 -0.08 -0.04 7.13 6.99 2gmcA15 TRP 3 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 2gmcA15 GLN 4 H 0.02 0.05 -0.06 -0.55 8.47 7.93 2gmcA15 GLN 4 HA 0.20 0.06 0.35 -0.75 4.36 4.22 2gmcA15 GLN 4 HB2 0.07 0.04 0.01 -0.04 2.15 2.23 2gmcA15 GLN 4 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 2gmcA15 GLN 4 HG2 0.04 0.08 -0.00 -0.04 2.40 2.48 2gmcA15 GLN 4 HG3 0.07 -0.14 -0.06 -0.04 2.39 2.22 2gmcA15 GLN 4 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.90 2gmcA15 GLN 4 HE22 0.04 0.01 -0.03 -0.04 7.69 7.67 2gmcA15 ARG 5 H 0.12 0.09 -0.39 -0.55 8.46 7.72 2gmcA15 ARG 5 HA 0.07 0.19 0.73 -0.75 4.34 4.58 2gmcA15 ARG 5 HB2 0.05 -0.02 -0.05 -0.04 1.90 1.84 2gmcA15 ARG 5 HB3 0.05 0.01 0.10 -0.04 1.80 1.92 2gmcA15 ARG 5 HG2 0.04 0.03 0.04 -0.04 1.67 1.74 2gmcA15 ARG 5 HG3 0.03 -0.00 0.04 -0.04 1.67 1.70 2gmcA15 ARG 5 HD2 0.02 -0.00 0.05 -0.04 3.22 3.25 2gmcA15 ARG 5 HD3 0.03 -0.02 0.12 -0.04 3.22 3.31 2gmcA15 ASN 6 H 0.15 0.71 -0.11 -0.55 8.53 8.74 2gmcA15 ASN 6 HA 0.04 0.08 0.71 -0.75 4.76 4.84 2gmcA15 ASN 6 HB2 0.16 0.00 0.05 -0.04 2.88 3.05 2gmcA15 ASN 6 HB3 0.08 0.00 0.14 -0.04 2.79 2.98 2gmcA15 ASN 6 HD21 0.04 -0.05 0.02 -0.04 7.03 7.00 2gmcA15 ASN 6 HD22 0.04 0.00 -0.05 -0.04 7.74 7.69 2gmcA15 ILE 7 H -0.02 0.17 0.05 -0.55 8.25 7.90 2gmcA15 ILE 7 HA -0.22 0.26 0.89 -0.75 4.18 4.36 2gmcA15 ILE 7 HB -0.19 0.03 -0.05 -0.04 1.89 1.64 2gmcA15 ILE 7 HG12 -0.06 -0.04 0.01 -0.04 1.49 1.35 2gmcA15 ILE 7 HG13 -0.17 0.03 -0.03 -0.04 1.21 0.99 2gmcA15 ILE 7 HG23 -0.60 0.04 0.04 -0.04 0.93 0.36 2gmcA15 ILE 7 HD13 -0.16 0.03 -0.16 -0.04 0.88 0.54 2gmcA15 ARG 8 H -0.05 0.05 0.05 -0.55 8.46 7.96 2gmcA15 ARG 8 HA -0.06 0.15 0.46 -0.75 4.34 4.13 2gmcA15 ARG 8 HB2 -0.03 0.05 0.06 -0.04 1.90 1.94 2gmcA15 ARG 8 HB3 -0.04 0.02 0.07 -0.04 1.80 1.81 2gmcA15 ARG 8 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 2gmcA15 ARG 8 HG3 -0.02 -0.05 -0.02 -0.04 1.67 1.55 2gmcA15 ARG 8 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2gmcA15 ARG 8 HD3 -0.01 0.03 -0.08 -0.04 3.22 3.11 2gmcA15 LYS 9 H -0.03 -0.04 -0.47 -0.55 8.42 7.32 2gmcA15 LYS 9 HA -0.02 0.17 0.75 -0.75 4.32 4.47 2gmcA15 LYS 9 HB2 -0.00 0.03 0.04 -0.04 1.87 1.89 2gmcA15 LYS 9 HB3 -0.00 -0.01 0.04 -0.04 1.79 1.77 2gmcA15 LYS 9 HG2 0.01 -0.12 -0.08 -0.04 1.46 1.23 2gmcA15 LYS 9 HG3 0.01 0.13 -0.14 -0.04 1.46 1.42 2gmcA15 LYS 9 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2gmcA15 LYS 9 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 2gmcA15 LYS 9 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2gmcA15 LYS 9 HE3 0.02 0.02 -0.08 -0.04 2.99 2.91 2gmcA15 VAL 10 H -0.07 0.10 -0.45 -0.55 8.24 7.27 2gmcA15 VAL 10 HA -0.04 0.13 0.71 -0.75 4.13 4.17 2gmcA15 VAL 10 HB -0.16 0.04 0.26 -0.04 2.12 2.21 2gmcA15 VAL 10 HG13 -0.07 -0.02 0.03 -0.04 0.97 0.87 2gmcA15 VAL 10 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.90 2gmcA15 ARG 11 H -0.05 0.28 -0.38 -0.55 8.46 7.76 2gmcA15 ARG 11 HA -0.08 0.15 0.25 -0.75 4.34 3.91 2gmcA15 ARG 11 HB2 -0.04 0.00 0.03 -0.04 1.90 1.85 2gmcA15 ARG 11 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 2gmcA15 ARG 11 HG2 -0.05 -0.03 -0.05 -0.04 1.67 1.49 2gmcA15 ARG 11 HG3 -0.04 0.20 -0.10 -0.04 1.67 1.69 2gmcA15 ARG 11 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.11 2gmcA15 ARG 11 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16