============================================================================= 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 5.461 -0.424 0.834 -99.200 -91.000 TRP 3 1.040 -1.966 -5.984 -0.922 -99.200 -91.000 TRP6 3 1.020 -3.280 -4.619 0.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gmcA9 PHE 1 HA -0.09 -0.03 0.21 -0.75 4.62 3.95 2gmcA9 PHE 1 HB2 -0.07 0.03 0.01 -0.04 3.15 3.07 2gmcA9 PHE 1 HB3 -0.08 0.02 0.06 -0.04 3.06 3.01 2gmcA9 PHE 1 HD2 -0.09 0.01 -0.10 -0.04 7.28 7.06 2gmcA9 PHE 1 HE2 -0.08 0.02 -0.01 -0.04 7.38 7.27 2gmcA9 PHE 1 HZ -0.07 0.02 -0.00 -0.04 7.32 7.23 2gmcA9 GLN 2 H -0.72 0.22 0.11 -0.55 8.47 7.53 2gmcA9 GLN 2 HA -0.07 0.11 0.58 -0.75 4.36 4.22 2gmcA9 GLN 2 HB2 -0.25 0.03 0.06 -0.04 2.15 1.95 2gmcA9 GLN 2 HB3 -0.33 0.02 0.12 -0.04 2.02 1.78 2gmcA9 GLN 2 HG2 -0.97 0.03 0.11 -0.04 2.40 1.52 2gmcA9 GLN 2 HG3 -1.59 -0.04 0.02 -0.04 2.39 0.73 2gmcA9 GLN 2 HE21 -0.54 0.00 0.02 -0.04 6.97 6.42 2gmcA9 GLN 2 HE22 -0.23 0.00 0.01 -0.04 7.69 7.43 2gmcA9 TRP 3 H -0.45 0.03 -0.19 -0.55 7.97 6.81 2gmcA9 TRP 3 HA -0.00 0.15 0.39 -0.75 4.62 4.40 2gmcA9 TRP 3 HB2 -0.02 -0.04 0.01 -0.04 3.23 3.14 2gmcA9 TRP 3 HB3 -0.02 0.20 0.06 -0.04 3.23 3.44 2gmcA9 TRP 3 HD1 -0.03 0.07 -0.14 -0.04 7.22 7.07 2gmcA9 TRP 3 HE1 -0.05 0.01 -0.04 -0.04 10.20 10.08 2gmcA9 TRP 3 HE3 -0.03 -0.05 -0.31 -0.04 7.59 7.16 2gmcA9 TRP 3 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.34 2gmcA9 TRP 3 HZ3 -0.03 0.01 -0.08 -0.04 7.13 6.99 2gmcA9 TRP 3 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 2gmcA9 GLN 4 H 0.05 0.17 -0.08 -0.55 8.47 8.06 2gmcA9 GLN 4 HA 0.20 0.09 0.17 -0.75 4.36 4.07 2gmcA9 GLN 4 HB2 0.06 0.04 0.11 -0.04 2.15 2.32 2gmcA9 GLN 4 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2gmcA9 GLN 4 HG2 0.06 0.02 -0.11 -0.04 2.40 2.33 2gmcA9 GLN 4 HG3 0.05 0.04 0.01 -0.04 2.39 2.45 2gmcA9 GLN 4 HE21 0.07 0.05 -0.12 -0.04 6.97 6.92 2gmcA9 GLN 4 HE22 0.07 0.05 -0.07 -0.04 7.69 7.70 2gmcA9 ARG 5 H 0.13 0.05 -0.43 -0.55 8.46 7.65 2gmcA9 ARG 5 HA 0.07 0.17 0.50 -0.75 4.34 4.33 2gmcA9 ARG 5 HB2 0.06 -0.01 0.04 -0.04 1.90 1.95 2gmcA9 ARG 5 HB3 0.04 -0.00 0.19 -0.04 1.80 1.99 2gmcA9 ARG 5 HG2 0.05 0.11 0.09 -0.04 1.67 1.87 2gmcA9 ARG 5 HG3 0.05 -0.03 -0.20 -0.04 1.67 1.45 2gmcA9 ARG 5 HD2 0.03 -0.01 0.04 -0.04 3.22 3.24 2gmcA9 ARG 5 HD3 0.03 0.01 0.00 -0.04 3.22 3.22 2gmcA9 ASN 6 H 0.17 0.60 -0.15 -0.55 8.53 8.61 2gmcA9 ASN 6 HA 0.04 0.08 0.77 -0.75 4.76 4.90 2gmcA9 ASN 6 HB2 0.16 0.01 0.08 -0.04 2.88 3.09 2gmcA9 ASN 6 HB3 0.08 -0.01 0.14 -0.04 2.79 2.96 2gmcA9 ASN 6 HD21 0.04 -0.05 0.02 -0.04 7.03 6.99 2gmcA9 ASN 6 HD22 0.04 0.02 -0.06 -0.04 7.74 7.69 2gmcA9 ILE 7 H -0.02 0.19 0.00 -0.55 8.25 7.87 2gmcA9 ILE 7 HA -0.23 0.24 0.87 -0.75 4.18 4.31 2gmcA9 ILE 7 HB -0.20 0.04 -0.03 -0.04 1.89 1.67 2gmcA9 ILE 7 HG12 -0.07 -0.05 -0.01 -0.04 1.49 1.32 2gmcA9 ILE 7 HG13 -0.17 0.03 -0.03 -0.04 1.21 1.00 2gmcA9 ILE 7 HG23 -0.65 0.06 0.08 -0.04 0.93 0.38 2gmcA9 ILE 7 HD13 -0.16 0.01 -0.11 -0.04 0.88 0.58 2gmcA9 ARG 8 H -0.04 0.02 -0.01 -0.55 8.46 7.87 2gmcA9 ARG 8 HA -0.05 0.20 0.55 -0.75 4.34 4.28 2gmcA9 ARG 8 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 2gmcA9 ARG 8 HB3 -0.02 0.05 0.01 -0.04 1.80 1.80 2gmcA9 ARG 8 HG2 -0.03 0.06 -0.01 -0.04 1.67 1.64 2gmcA9 ARG 8 HG3 -0.03 -0.07 -0.01 -0.04 1.67 1.52 2gmcA9 ARG 8 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 2gmcA9 ARG 8 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.18 2gmcA9 LYS 9 H -0.02 -0.03 -0.22 -0.55 8.42 7.60 2gmcA9 LYS 9 HA -0.02 0.16 0.70 -0.75 4.32 4.40 2gmcA9 LYS 9 HB2 0.00 0.03 0.04 -0.04 1.87 1.89 2gmcA9 LYS 9 HB3 -0.00 -0.00 0.05 -0.04 1.79 1.79 2gmcA9 LYS 9 HG2 0.01 -0.10 -0.01 -0.04 1.46 1.32 2gmcA9 LYS 9 HG3 0.01 0.12 -0.09 -0.04 1.46 1.45 2gmcA9 LYS 9 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2gmcA9 LYS 9 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 2gmcA9 LYS 9 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2gmcA9 LYS 9 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2gmcA9 VAL 10 H -0.06 0.02 -0.49 -0.55 8.24 7.16 2gmcA9 VAL 10 HA -0.05 0.10 0.67 -0.75 4.13 4.10 2gmcA9 VAL 10 HB -0.21 0.05 0.28 -0.04 2.12 2.20 2gmcA9 VAL 10 HG13 -0.11 -0.01 0.02 -0.04 0.97 0.83 2gmcA9 VAL 10 HG23 0.04 -0.00 0.03 -0.04 0.95 0.98 2gmcA9 ARG 11 H -0.06 0.39 -0.41 -0.55 8.46 7.83 2gmcA9 ARG 11 HA -0.08 0.24 -0.23 -0.75 4.34 3.51 2gmcA9 ARG 11 HB2 -0.04 0.08 -0.02 -0.04 1.90 1.89 2gmcA9 ARG 11 HB3 -0.04 -0.06 0.04 -0.04 1.80 1.70 2gmcA9 ARG 11 HG2 -0.04 0.19 0.03 -0.04 1.67 1.80 2gmcA9 ARG 11 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 2gmcA9 ARG 11 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.12 2gmcA9 ARG 11 HD3 -0.05 0.01 0.02 -0.04 3.22 3.16