============================================================================= 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 5.063 0.432 1.489 -99.200 -91.000 TRP 3 1.040 -2.017 -5.617 -0.588 -99.200 -91.000 TRP6 3 1.020 -3.510 -4.198 0.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gmcA17 PHE 1 HA -0.07 -0.03 0.20 -0.75 4.62 3.97 2gmcA17 PHE 1 HB2 -0.06 0.03 0.01 -0.04 3.15 3.09 2gmcA17 PHE 1 HB3 -0.07 0.01 0.06 -0.04 3.06 3.02 2gmcA17 PHE 1 HD2 -0.08 0.01 -0.10 -0.04 7.28 7.07 2gmcA17 PHE 1 HE2 -0.07 0.02 -0.01 -0.04 7.38 7.27 2gmcA17 PHE 1 HZ -0.07 0.02 0.00 -0.04 7.32 7.23 2gmcA17 GLN 2 H -0.67 0.22 0.11 -0.55 8.47 7.59 2gmcA17 GLN 2 HA -0.07 0.10 0.58 -0.75 4.36 4.22 2gmcA17 GLN 2 HB2 -0.32 0.04 0.06 -0.04 2.15 1.88 2gmcA17 GLN 2 HB3 -0.33 0.02 0.12 -0.04 2.02 1.78 2gmcA17 GLN 2 HG2 -0.97 0.03 0.12 -0.04 2.40 1.54 2gmcA17 GLN 2 HG3 -1.59 -0.04 0.04 -0.04 2.39 0.75 2gmcA17 GLN 2 HE21 -0.17 0.00 -0.00 -0.04 6.97 6.76 2gmcA17 GLN 2 HE22 -1.13 0.00 -0.02 -0.04 7.69 6.49 2gmcA17 TRP 3 H -0.35 0.01 -0.16 -0.55 7.97 6.93 2gmcA17 TRP 3 HA -0.00 0.15 0.44 -0.75 4.62 4.45 2gmcA17 TRP 3 HB2 -0.01 0.09 0.15 -0.04 3.23 3.42 2gmcA17 TRP 3 HB3 -0.01 0.18 0.10 -0.04 3.23 3.46 2gmcA17 TRP 3 HD1 -0.03 0.07 -0.11 -0.04 7.22 7.11 2gmcA17 TRP 3 HE1 -0.04 0.01 -0.03 -0.04 10.20 10.10 2gmcA17 TRP 3 HE3 -0.03 -0.04 -0.33 -0.04 7.59 7.15 2gmcA17 TRP 3 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.35 2gmcA17 TRP 3 HZ3 -0.03 0.01 -0.08 -0.04 7.13 6.98 2gmcA17 TRP 3 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 2gmcA17 GLN 4 H 0.09 0.14 -0.06 -0.55 8.47 8.10 2gmcA17 GLN 4 HA 0.23 0.08 0.16 -0.75 4.36 4.07 2gmcA17 GLN 4 HB2 0.08 0.03 0.12 -0.04 2.15 2.34 2gmcA17 GLN 4 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 2gmcA17 GLN 4 HG2 0.06 0.02 -0.14 -0.04 2.40 2.31 2gmcA17 GLN 4 HG3 0.05 0.03 0.01 -0.04 2.39 2.44 2gmcA17 GLN 4 HE21 0.08 -0.01 -0.11 -0.04 6.97 6.89 2gmcA17 GLN 4 HE22 0.07 0.08 -0.07 -0.04 7.69 7.74 2gmcA17 ARG 5 H 0.14 0.06 -0.52 -0.55 8.46 7.59 2gmcA17 ARG 5 HA 0.07 0.16 0.55 -0.75 4.34 4.36 2gmcA17 ARG 5 HB2 0.06 -0.02 -0.03 -0.04 1.90 1.86 2gmcA17 ARG 5 HB3 0.05 0.00 0.10 -0.04 1.80 1.91 2gmcA17 ARG 5 HG2 0.04 0.06 0.03 -0.04 1.67 1.76 2gmcA17 ARG 5 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 2gmcA17 ARG 5 HD2 0.03 0.03 0.11 -0.04 3.22 3.35 2gmcA17 ARG 5 HD3 0.02 -0.00 0.05 -0.04 3.22 3.25 2gmcA17 ASN 6 H 0.14 0.60 -0.10 -0.55 8.53 8.62 2gmcA17 ASN 6 HA 0.02 0.06 0.76 -0.75 4.76 4.84 2gmcA17 ASN 6 HB2 0.14 -0.00 0.08 -0.04 2.88 3.06 2gmcA17 ASN 6 HB3 0.06 0.02 0.09 -0.04 2.79 2.92 2gmcA17 ASN 6 HD21 0.09 -0.00 -0.11 -0.04 7.03 6.96 2gmcA17 ASN 6 HD22 0.05 0.03 -0.10 -0.04 7.74 7.68 2gmcA17 ILE 7 H -0.05 0.10 0.04 -0.55 8.25 7.79 2gmcA17 ILE 7 HA -0.27 0.30 0.92 -0.75 4.18 4.37 2gmcA17 ILE 7 HB -0.22 0.03 -0.05 -0.04 1.89 1.61 2gmcA17 ILE 7 HG12 -0.09 -0.08 -0.04 -0.04 1.49 1.24 2gmcA17 ILE 7 HG13 -0.19 0.03 -0.05 -0.04 1.21 0.96 2gmcA17 ILE 7 HG23 -0.70 0.04 0.04 -0.04 0.93 0.26 2gmcA17 ILE 7 HD13 -0.22 0.03 -0.19 -0.04 0.88 0.46 2gmcA17 ARG 8 H -0.07 0.02 0.12 -0.55 8.46 7.98 2gmcA17 ARG 8 HA -0.07 0.20 0.43 -0.75 4.34 4.14 2gmcA17 ARG 8 HB2 -0.04 -0.02 0.06 -0.04 1.90 1.87 2gmcA17 ARG 8 HB3 -0.04 0.06 0.05 -0.04 1.80 1.83 2gmcA17 ARG 8 HG2 -0.05 0.06 0.00 -0.04 1.67 1.64 2gmcA17 ARG 8 HG3 -0.06 -0.07 0.02 -0.04 1.67 1.52 2gmcA17 ARG 8 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 2gmcA17 ARG 8 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.16 2gmcA17 LYS 9 H -0.04 -0.08 -0.26 -0.55 8.42 7.48 2gmcA17 LYS 9 HA -0.02 0.17 0.70 -0.75 4.32 4.42 2gmcA17 LYS 9 HB2 -0.01 0.04 0.04 -0.04 1.87 1.90 2gmcA17 LYS 9 HB3 -0.01 0.00 0.05 -0.04 1.79 1.79 2gmcA17 LYS 9 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 2gmcA17 LYS 9 HG3 -0.01 -0.12 -0.10 -0.04 1.46 1.18 2gmcA17 LYS 9 HD2 0.02 0.02 -0.09 -0.04 1.69 1.60 2gmcA17 LYS 9 HD3 0.00 0.02 -0.27 -0.04 1.68 1.40 2gmcA17 LYS 9 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2gmcA17 LYS 9 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 2gmcA17 VAL 10 H -0.07 0.02 -0.59 -0.55 8.24 7.06 2gmcA17 VAL 10 HA -0.03 0.09 0.63 -0.75 4.13 4.06 2gmcA17 VAL 10 HB -0.12 0.12 0.19 -0.04 2.12 2.27 2gmcA17 VAL 10 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.92 2gmcA17 VAL 10 HG23 0.02 -0.03 -0.04 -0.04 0.95 0.86 2gmcA17 ARG 11 H -0.04 0.37 -0.30 -0.55 8.46 7.94 2gmcA17 ARG 11 HA -0.07 0.14 -0.28 -0.75 4.34 3.37 2gmcA17 ARG 11 HB2 -0.03 0.08 -0.01 -0.04 1.90 1.90 2gmcA17 ARG 11 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.73 2gmcA17 ARG 11 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.57 2gmcA17 ARG 11 HG3 -0.04 -0.03 0.01 -0.04 1.67 1.57 2gmcA17 ARG 11 HD2 -0.05 0.00 -0.01 -0.04 3.22 3.12 2gmcA17 ARG 11 HD3 -0.03 0.11 0.01 -0.04 3.22 3.27