============================================================================= 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 6.446 -5.202 1.576 -99.200 -91.000 TRP 3 1.040 -1.735 -3.699 0.590 -99.200 -91.000 TRP6 3 1.020 -1.387 -1.745 1.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gmdA12 PHE 1 HA -0.09 0.01 0.21 -0.75 4.62 4.00 2gmdA12 PHE 1 HB2 -0.01 -0.09 0.08 -0.04 3.15 3.09 2gmdA12 PHE 1 HB3 -0.02 0.04 0.01 -0.04 3.06 3.04 2gmdA12 PHE 1 HD2 -0.07 -0.01 0.02 -0.04 7.28 7.19 2gmdA12 PHE 1 HE2 -0.07 0.01 0.01 -0.04 7.38 7.28 2gmdA12 PHE 1 HZ -0.07 0.01 0.01 -0.04 7.32 7.22 2gmdA12 GLN 2 H 0.28 0.10 0.07 -0.55 8.47 8.37 2gmdA12 GLN 2 HA 0.38 0.20 0.53 -0.75 4.36 4.71 2gmdA12 GLN 2 HB2 0.17 -0.05 0.08 -0.04 2.15 2.30 2gmdA12 GLN 2 HB3 0.15 0.01 0.21 -0.04 2.02 2.35 2gmdA12 GLN 2 HG2 0.15 0.13 0.03 -0.04 2.40 2.67 2gmdA12 GLN 2 HG3 0.16 -0.08 -0.46 -0.04 2.39 1.97 2gmdA12 GLN 2 HE21 0.07 0.01 -0.06 -0.04 6.97 6.94 2gmdA12 GLN 2 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 2gmdA12 TRP 3 H 0.73 0.11 -0.01 -0.55 7.97 8.25 2gmdA12 TRP 3 HA 0.02 0.06 0.53 -0.75 4.62 4.47 2gmdA12 TRP 3 HB2 -0.01 -0.08 0.07 -0.04 3.23 3.17 2gmdA12 TRP 3 HB3 -0.01 0.02 0.07 -0.04 3.23 3.27 2gmdA12 TRP 3 HD1 -0.04 0.16 -0.20 -0.04 7.22 7.10 2gmdA12 TRP 3 HE1 -0.05 -0.09 -0.36 -0.04 10.20 9.66 2gmdA12 TRP 3 HE3 -0.01 -0.16 -0.22 -0.04 7.59 7.15 2gmdA12 TRP 3 HZ2 -0.04 -0.10 -0.06 -0.04 7.44 7.20 2gmdA12 TRP 3 HZ3 -0.02 0.04 -0.10 -0.04 7.13 7.02 2gmdA12 TRP 3 HH2 -0.03 -0.03 -0.04 -0.04 7.19 7.05 2gmdA12 GLN 4 H -0.10 0.05 0.06 -0.55 8.47 7.93 2gmdA12 GLN 4 HA -0.42 0.21 0.70 -0.75 4.36 4.10 2gmdA12 GLN 4 HB2 -0.15 -0.01 0.16 -0.04 2.15 2.11 2gmdA12 GLN 4 HB3 -0.22 -0.01 0.12 -0.04 2.02 1.87 2gmdA12 GLN 4 HG2 -0.12 0.06 -0.03 -0.04 2.40 2.27 2gmdA12 GLN 4 HG3 -0.08 -0.00 0.02 -0.04 2.39 2.29 2gmdA12 GLN 4 HE21 -0.22 0.02 -0.02 -0.04 6.97 6.72 2gmdA12 GLN 4 HE22 -0.12 -0.00 -0.02 -0.04 7.69 7.51 2gmdA12 ARG 5 H -0.36 0.12 -0.01 -0.55 8.46 7.66 2gmdA12 ARG 5 HA -0.51 0.12 0.54 -0.75 4.34 3.74 2gmdA12 ARG 5 HB2 -0.34 0.16 -0.16 -0.04 1.90 1.51 2gmdA12 ARG 5 HB3 -0.20 -0.03 0.00 -0.04 1.80 1.53 2gmdA12 ARG 5 HG2 -0.06 -0.01 0.09 -0.04 1.67 1.64 2gmdA12 ARG 5 HG3 -0.04 -0.03 -0.01 -0.04 1.67 1.55 2gmdA12 ARG 5 HD2 -0.10 0.00 -0.01 -0.04 3.22 3.08 2gmdA12 ARG 5 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.13 2gmdA12 ASN 6 H 0.15 0.17 -0.19 -0.55 8.53 8.11 2gmdA12 ASN 6 HA 0.13 0.10 0.39 -0.75 4.76 4.63 2gmdA12 ASN 6 HB2 0.05 0.06 -0.12 -0.04 2.88 2.82 2gmdA12 ASN 6 HB3 0.13 -0.04 0.10 -0.04 2.79 2.93 2gmdA12 ASN 6 HD21 0.08 -0.02 0.01 -0.04 7.03 7.05 2gmdA12 ASN 6 HD22 0.04 -0.05 -0.03 -0.04 7.74 7.66 2gmdA12 ILE 7 H 0.27 0.08 -0.02 -0.55 8.25 8.03 2gmdA12 ILE 7 HA -0.05 0.20 0.79 -0.75 4.18 4.37 2gmdA12 ILE 7 HB -0.13 0.03 -0.01 -0.04 1.89 1.74 2gmdA12 ILE 7 HG12 0.61 -0.04 -0.02 -0.04 1.49 2.00 2gmdA12 ILE 7 HG13 0.17 -0.10 0.11 -0.04 1.21 1.34 2gmdA12 ILE 7 HG23 -0.92 0.02 -0.05 -0.04 0.93 -0.05 2gmdA12 ILE 7 HD13 0.07 0.03 -0.01 -0.04 0.88 0.93 2gmdA12 ARG 8 H 0.04 0.00 0.08 -0.55 8.46 8.04 2gmdA12 ARG 8 HA -0.01 0.01 0.42 -0.75 4.34 4.00 2gmdA12 ARG 8 HB2 0.01 0.11 -0.03 -0.04 1.90 1.95 2gmdA12 ARG 8 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 2gmdA12 ARG 8 HG2 0.03 0.05 0.01 -0.04 1.67 1.72 2gmdA12 ARG 8 HG3 0.04 -0.03 0.08 -0.04 1.67 1.73 2gmdA12 ARG 8 HD2 0.05 0.06 -0.02 -0.04 3.22 3.27 2gmdA12 ARG 8 HD3 0.09 -0.15 0.02 -0.04 3.22 3.15 2gmdA12 LYS 9 H -0.00 0.02 0.11 -0.55 8.42 8.00 2gmdA12 LYS 9 HA 0.00 0.06 0.12 -0.75 4.32 3.74 2gmdA12 LYS 9 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.95 2gmdA12 LYS 9 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 2gmdA12 LYS 9 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 2gmdA12 LYS 9 HG3 -0.00 -0.00 0.08 -0.04 1.46 1.49 2gmdA12 LYS 9 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 2gmdA12 LYS 9 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 2gmdA12 LYS 9 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 2gmdA12 LYS 9 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 2gmdA12 VAL 10 H 0.01 0.05 0.09 -0.55 8.24 7.84 2gmdA12 VAL 10 HA 0.02 -0.01 0.26 -0.75 4.13 3.64 2gmdA12 VAL 10 HB 0.01 0.00 0.03 -0.04 2.12 2.13 2gmdA12 VAL 10 HG13 0.01 0.01 0.06 -0.04 0.97 1.01 2gmdA12 VAL 10 HG23 0.01 0.00 0.06 -0.04 0.95 0.98 2gmdA12 ARG 11 H 0.02 0.08 0.07 -0.55 8.46 8.08 2gmdA12 ARG 11 HA 0.01 0.19 0.11 -0.75 4.34 3.89 2gmdA12 ARG 11 HB2 0.02 0.14 -0.01 -0.04 1.90 2.01 2gmdA12 ARG 11 HB3 0.01 -0.03 0.09 -0.04 1.80 1.83 2gmdA12 ARG 11 HG2 0.01 -0.02 0.04 -0.04 1.67 1.65 2gmdA12 ARG 11 HG3 0.01 0.01 0.00 -0.04 1.67 1.66 2gmdA12 ARG 11 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2gmdA12 ARG 11 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20