============================================================================= 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 5.187 0.113 1.216 -99.200 -91.000 TRP 3 1.040 -2.125 -5.640 -0.574 -99.200 -91.000 TRP6 3 1.020 -3.608 -4.202 0.538 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gmcA16 PHE 1 HA -0.07 -0.03 0.21 -0.75 4.62 3.97 2gmcA16 PHE 1 HB2 -0.06 0.02 0.02 -0.04 3.15 3.09 2gmcA16 PHE 1 HB3 -0.07 0.02 0.06 -0.04 3.06 3.02 2gmcA16 PHE 1 HD2 -0.08 0.01 -0.09 -0.04 7.28 7.07 2gmcA16 PHE 1 HE2 -0.07 0.02 -0.01 -0.04 7.38 7.27 2gmcA16 PHE 1 HZ -0.07 0.02 0.00 -0.04 7.32 7.23 2gmcA16 GLN 2 H -0.72 0.23 0.11 -0.55 8.47 7.54 2gmcA16 GLN 2 HA -0.11 0.09 0.57 -0.75 4.36 4.16 2gmcA16 GLN 2 HB2 -0.29 0.04 0.07 -0.04 2.15 1.92 2gmcA16 GLN 2 HB3 -0.44 0.01 0.13 -0.04 2.02 1.67 2gmcA16 GLN 2 HG2 -1.00 0.03 0.11 -0.04 2.40 1.51 2gmcA16 GLN 2 HG3 -1.62 -0.03 0.01 -0.04 2.39 0.71 2gmcA16 GLN 2 HE21 -0.60 0.00 0.03 -0.04 6.97 6.36 2gmcA16 GLN 2 HE22 -0.29 0.00 0.01 -0.04 7.69 7.37 2gmcA16 TRP 3 H -0.32 0.02 -0.20 -0.55 7.97 6.92 2gmcA16 TRP 3 HA -0.01 0.14 0.47 -0.75 4.62 4.47 2gmcA16 TRP 3 HB2 -0.02 0.09 0.14 -0.04 3.23 3.40 2gmcA16 TRP 3 HB3 -0.02 0.18 0.07 -0.04 3.23 3.42 2gmcA16 TRP 3 HD1 -0.04 0.06 -0.11 -0.04 7.22 7.10 2gmcA16 TRP 3 HE1 -0.05 0.01 -0.02 -0.04 10.20 10.09 2gmcA16 TRP 3 HE3 -0.03 -0.04 -0.34 -0.04 7.59 7.14 2gmcA16 TRP 3 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 2gmcA16 TRP 3 HZ3 -0.03 0.00 -0.08 -0.04 7.13 6.98 2gmcA16 TRP 3 HH2 -0.03 0.00 -0.03 -0.04 7.19 7.09 2gmcA16 GLN 4 H 0.10 0.16 -0.06 -0.55 8.47 8.12 2gmcA16 GLN 4 HA 0.24 0.09 0.17 -0.75 4.36 4.10 2gmcA16 GLN 4 HB2 0.08 0.03 0.11 -0.04 2.15 2.34 2gmcA16 GLN 4 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 2gmcA16 GLN 4 HG2 0.07 0.02 -0.13 -0.04 2.40 2.32 2gmcA16 GLN 4 HG3 0.06 0.03 0.01 -0.04 2.39 2.45 2gmcA16 GLN 4 HE21 0.08 0.01 -0.10 -0.04 6.97 6.91 2gmcA16 GLN 4 HE22 0.07 0.08 -0.05 -0.04 7.69 7.75 2gmcA16 ARG 5 H 0.13 0.05 -0.47 -0.55 8.46 7.62 2gmcA16 ARG 5 HA 0.06 0.18 0.68 -0.75 4.34 4.51 2gmcA16 ARG 5 HB2 0.06 0.00 -0.05 -0.04 1.90 1.87 2gmcA16 ARG 5 HB3 0.06 0.01 0.01 -0.04 1.80 1.84 2gmcA16 ARG 5 HG2 0.03 -0.00 0.03 -0.04 1.67 1.69 2gmcA16 ARG 5 HG3 0.03 -0.03 0.15 -0.04 1.67 1.78 2gmcA16 ARG 5 HD2 0.03 0.00 0.01 -0.04 3.22 3.23 2gmcA16 ARG 5 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 2gmcA16 ASN 6 H 0.14 0.59 -0.15 -0.55 8.53 8.57 2gmcA16 ASN 6 HA 0.02 0.07 0.71 -0.75 4.76 4.81 2gmcA16 ASN 6 HB2 0.13 0.02 0.12 -0.04 2.88 3.11 2gmcA16 ASN 6 HB3 0.05 0.02 0.06 -0.04 2.79 2.88 2gmcA16 ASN 6 HD21 0.09 0.04 -0.07 -0.04 7.03 7.05 2gmcA16 ASN 6 HD22 0.05 0.03 -0.09 -0.04 7.74 7.69 2gmcA16 ILE 7 H -0.05 0.14 0.05 -0.55 8.25 7.83 2gmcA16 ILE 7 HA -0.29 0.33 0.91 -0.75 4.18 4.38 2gmcA16 ILE 7 HB -0.22 0.02 -0.05 -0.04 1.89 1.60 2gmcA16 ILE 7 HG12 -0.09 -0.07 -0.07 -0.04 1.49 1.22 2gmcA16 ILE 7 HG13 -0.19 0.03 -0.06 -0.04 1.21 0.95 2gmcA16 ILE 7 HG23 -0.68 0.04 0.03 -0.04 0.93 0.28 2gmcA16 ILE 7 HD13 -0.24 0.03 -0.20 -0.04 0.88 0.42 2gmcA16 ARG 8 H -0.08 0.03 0.12 -0.55 8.46 7.98 2gmcA16 ARG 8 HA -0.07 0.17 0.53 -0.75 4.34 4.22 2gmcA16 ARG 8 HB2 -0.04 0.05 0.06 -0.04 1.90 1.94 2gmcA16 ARG 8 HB3 -0.05 0.03 0.09 -0.04 1.80 1.83 2gmcA16 ARG 8 HG2 -0.03 0.02 0.06 -0.04 1.67 1.68 2gmcA16 ARG 8 HG3 -0.03 -0.12 0.08 -0.04 1.67 1.56 2gmcA16 ARG 8 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.17 2gmcA16 ARG 8 HD3 -0.02 0.02 -0.11 -0.04 3.22 3.08 2gmcA16 LYS 9 H -0.04 -0.06 -0.25 -0.55 8.42 7.52 2gmcA16 LYS 9 HA -0.02 0.19 0.76 -0.75 4.32 4.49 2gmcA16 LYS 9 HB2 -0.01 0.04 0.06 -0.04 1.87 1.91 2gmcA16 LYS 9 HB3 -0.01 0.00 0.04 -0.04 1.79 1.78 2gmcA16 LYS 9 HG2 0.00 0.00 0.00 -0.04 1.46 1.42 2gmcA16 LYS 9 HG3 -0.01 0.01 -0.17 -0.04 1.46 1.26 2gmcA16 LYS 9 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 2gmcA16 LYS 9 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 2gmcA16 LYS 9 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 2gmcA16 LYS 9 HE3 0.00 0.03 -0.30 -0.04 2.99 2.69 2gmcA16 VAL 10 H -0.07 -0.00 -0.62 -0.55 8.24 7.00 2gmcA16 VAL 10 HA -0.04 0.11 0.69 -0.75 4.13 4.15 2gmcA16 VAL 10 HB -0.11 0.17 0.19 -0.04 2.12 2.34 2gmcA16 VAL 10 HG13 -0.02 -0.01 0.04 -0.04 0.97 0.94 2gmcA16 VAL 10 HG23 0.02 -0.03 -0.06 -0.04 0.95 0.84 2gmcA16 ARG 11 H -0.05 0.25 -0.47 -0.55 8.46 7.63 2gmcA16 ARG 11 HA -0.10 0.23 0.10 -0.75 4.34 3.82 2gmcA16 ARG 11 HB2 -0.04 0.04 -0.04 -0.04 1.90 1.82 2gmcA16 ARG 11 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.71 2gmcA16 ARG 11 HG2 -0.06 -0.05 0.00 -0.04 1.67 1.52 2gmcA16 ARG 11 HG3 -0.06 0.05 -0.02 -0.04 1.67 1.59 2gmcA16 ARG 11 HD2 -0.03 0.11 0.05 -0.04 3.22 3.30 2gmcA16 ARG 11 HD3 -0.03 -0.06 0.02 -0.04 3.22 3.10