============================================================================= 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 5.369 -0.447 0.916 -99.200 -91.000 TRP 3 1.040 -1.880 -5.818 -0.703 -99.200 -91.000 TRP6 3 1.020 -3.216 -4.392 0.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gmcA12 PHE 1 HA -0.08 -0.00 0.21 -0.75 4.62 3.99 2gmcA12 PHE 1 HB2 -0.07 0.03 -0.02 -0.04 3.15 3.05 2gmcA12 PHE 1 HB3 -0.08 0.02 0.05 -0.04 3.06 3.01 2gmcA12 PHE 1 HD2 -0.10 0.02 -0.08 -0.04 7.28 7.08 2gmcA12 PHE 1 HE2 -0.08 0.02 0.00 -0.04 7.38 7.28 2gmcA12 PHE 1 HZ -0.08 0.02 0.01 -0.04 7.32 7.23 2gmcA12 GLN 2 H -0.77 0.19 0.11 -0.55 8.47 7.46 2gmcA12 GLN 2 HA -0.06 0.11 0.52 -0.75 4.36 4.18 2gmcA12 GLN 2 HB2 -0.23 0.04 0.05 -0.04 2.15 1.97 2gmcA12 GLN 2 HB3 -0.31 0.02 0.10 -0.04 2.02 1.79 2gmcA12 GLN 2 HG2 -1.08 0.02 0.11 -0.04 2.40 1.41 2gmcA12 GLN 2 HG3 -1.55 -0.05 0.02 -0.04 2.39 0.77 2gmcA12 GLN 2 HE21 -0.53 -0.00 0.03 -0.04 6.97 6.42 2gmcA12 GLN 2 HE22 -0.22 0.01 0.01 -0.04 7.69 7.44 2gmcA12 TRP 3 H -0.50 -0.01 -0.13 -0.55 7.97 6.78 2gmcA12 TRP 3 HA -0.01 0.16 0.40 -0.75 4.62 4.42 2gmcA12 TRP 3 HB2 -0.02 -0.06 -0.04 -0.04 3.23 3.07 2gmcA12 TRP 3 HB3 -0.02 0.20 -0.01 -0.04 3.23 3.36 2gmcA12 TRP 3 HD1 -0.04 0.07 -0.16 -0.04 7.22 7.04 2gmcA12 TRP 3 HE1 -0.06 0.02 -0.04 -0.04 10.20 10.07 2gmcA12 TRP 3 HE3 -0.04 -0.02 -0.46 -0.04 7.59 7.02 2gmcA12 TRP 3 HZ2 -0.05 0.02 -0.02 -0.04 7.44 7.34 2gmcA12 TRP 3 HZ3 -0.04 0.02 -0.08 -0.04 7.13 6.99 2gmcA12 TRP 3 HH2 -0.05 0.01 -0.03 -0.04 7.19 7.09 2gmcA12 GLN 4 H -0.01 0.06 -0.06 -0.55 8.47 7.92 2gmcA12 GLN 4 HA 0.19 0.07 0.35 -0.75 4.36 4.22 2gmcA12 GLN 4 HB2 0.06 0.05 0.02 -0.04 2.15 2.23 2gmcA12 GLN 4 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 2gmcA12 GLN 4 HG2 0.02 0.07 0.00 -0.04 2.40 2.45 2gmcA12 GLN 4 HG3 0.06 -0.13 -0.06 -0.04 2.39 2.22 2gmcA12 GLN 4 HE21 0.05 -0.03 -0.06 -0.04 6.97 6.88 2gmcA12 GLN 4 HE22 0.04 0.01 -0.03 -0.04 7.69 7.66 2gmcA12 ARG 5 H 0.11 0.08 -0.42 -0.55 8.46 7.68 2gmcA12 ARG 5 HA 0.07 0.19 0.70 -0.75 4.34 4.54 2gmcA12 ARG 5 HB2 0.05 -0.02 -0.04 -0.04 1.90 1.85 2gmcA12 ARG 5 HB3 0.05 0.01 0.12 -0.04 1.80 1.94 2gmcA12 ARG 5 HG2 0.04 0.04 0.04 -0.04 1.67 1.75 2gmcA12 ARG 5 HG3 0.03 -0.00 0.04 -0.04 1.67 1.70 2gmcA12 ARG 5 HD2 0.02 -0.00 0.04 -0.04 3.22 3.25 2gmcA12 ARG 5 HD3 0.03 -0.03 0.10 -0.04 3.22 3.29 2gmcA12 ASN 6 H 0.15 0.69 -0.09 -0.55 8.53 8.73 2gmcA12 ASN 6 HA 0.04 0.06 0.70 -0.75 4.76 4.82 2gmcA12 ASN 6 HB2 0.14 -0.06 -0.12 -0.04 2.88 2.80 2gmcA12 ASN 6 HB3 0.11 0.03 0.18 -0.04 2.79 3.08 2gmcA12 ASN 6 HD21 0.07 -0.11 -0.27 -0.04 7.03 6.68 2gmcA12 ASN 6 HD22 0.05 0.01 -0.06 -0.04 7.74 7.70 2gmcA12 ILE 7 H -0.00 0.18 0.06 -0.55 8.25 7.94 2gmcA12 ILE 7 HA -0.19 0.23 0.80 -0.75 4.18 4.26 2gmcA12 ILE 7 HB -0.19 0.03 -0.03 -0.04 1.89 1.66 2gmcA12 ILE 7 HG12 -0.05 -0.04 0.03 -0.04 1.49 1.38 2gmcA12 ILE 7 HG13 -0.16 0.02 -0.02 -0.04 1.21 1.01 2gmcA12 ILE 7 HG23 -0.62 0.04 0.06 -0.04 0.93 0.37 2gmcA12 ILE 7 HD13 -0.11 0.02 -0.10 -0.04 0.88 0.65 2gmcA12 ARG 8 H -0.03 0.03 -0.10 -0.55 8.46 7.81 2gmcA12 ARG 8 HA -0.05 0.16 0.50 -0.75 4.34 4.20 2gmcA12 ARG 8 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.87 2gmcA12 ARG 8 HB3 -0.02 0.05 -0.00 -0.04 1.80 1.79 2gmcA12 ARG 8 HG2 -0.03 0.05 -0.03 -0.04 1.67 1.62 2gmcA12 ARG 8 HG3 -0.03 -0.08 -0.02 -0.04 1.67 1.51 2gmcA12 ARG 8 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.16 2gmcA12 ARG 8 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 2gmcA12 LYS 9 H -0.02 -0.00 -0.21 -0.55 8.42 7.64 2gmcA12 LYS 9 HA -0.02 0.14 0.66 -0.75 4.32 4.35 2gmcA12 LYS 9 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 2gmcA12 LYS 9 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 2gmcA12 LYS 9 HG2 0.02 0.00 0.01 -0.04 1.46 1.45 2gmcA12 LYS 9 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 2gmcA12 LYS 9 HD2 0.01 0.05 -0.28 -0.04 1.69 1.43 2gmcA12 LYS 9 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.57 2gmcA12 LYS 9 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 2gmcA12 LYS 9 HE3 0.05 0.10 0.04 -0.04 2.99 3.15 2gmcA12 VAL 10 H -0.05 0.04 -0.47 -0.55 8.24 7.21 2gmcA12 VAL 10 HA -0.05 0.12 0.68 -0.75 4.13 4.14 2gmcA12 VAL 10 HB -0.17 0.01 0.24 -0.04 2.12 2.16 2gmcA12 VAL 10 HG13 -0.10 -0.01 0.03 -0.04 0.97 0.84 2gmcA12 VAL 10 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2gmcA12 ARG 11 H -0.05 0.35 -0.49 -0.55 8.46 7.72 2gmcA12 ARG 11 HA -0.08 0.23 -0.05 -0.75 4.34 3.69 2gmcA12 ARG 11 HB2 -0.04 0.18 -0.01 -0.04 1.90 1.99 2gmcA12 ARG 11 HB3 -0.04 -0.06 0.05 -0.04 1.80 1.71 2gmcA12 ARG 11 HG2 -0.05 -0.04 0.04 -0.04 1.67 1.58 2gmcA12 ARG 11 HG3 -0.04 0.05 0.04 -0.04 1.67 1.68 2gmcA12 ARG 11 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.14 2gmcA12 ARG 11 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13