============================================================================= 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 4.870 0.375 1.758 -99.200 -91.000 TRP 3 1.040 -2.043 -5.732 -0.731 -99.200 -91.000 TRP6 3 1.020 -3.458 -4.323 0.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gmcA19 PHE 1 HA -0.08 -0.03 0.20 -0.75 4.62 3.96 2gmcA19 PHE 1 HB2 -0.07 0.03 0.01 -0.04 3.15 3.08 2gmcA19 PHE 1 HB3 -0.07 0.01 0.06 -0.04 3.06 3.02 2gmcA19 PHE 1 HD2 -0.09 0.02 -0.09 -0.04 7.28 7.08 2gmcA19 PHE 1 HE2 -0.08 0.02 -0.01 -0.04 7.38 7.27 2gmcA19 PHE 1 HZ -0.07 0.02 0.00 -0.04 7.32 7.22 2gmcA19 GLN 2 H -0.64 0.21 0.11 -0.55 8.47 7.60 2gmcA19 GLN 2 HA -0.05 0.12 0.62 -0.75 4.36 4.30 2gmcA19 GLN 2 HB2 -0.29 0.03 0.06 -0.04 2.15 1.91 2gmcA19 GLN 2 HB3 -0.24 0.02 0.11 -0.04 2.02 1.87 2gmcA19 GLN 2 HG2 -0.90 0.02 0.11 -0.04 2.40 1.59 2gmcA19 GLN 2 HG3 -1.55 -0.04 0.04 -0.04 2.39 0.79 2gmcA19 GLN 2 HE21 -0.11 0.01 -0.01 -0.04 6.97 6.82 2gmcA19 GLN 2 HE22 -0.90 -0.01 -0.03 -0.04 7.69 6.71 2gmcA19 TRP 3 H -0.36 0.01 -0.15 -0.55 7.97 6.92 2gmcA19 TRP 3 HA 0.00 0.16 0.41 -0.75 4.62 4.44 2gmcA19 TRP 3 HB2 -0.01 0.09 0.14 -0.04 3.23 3.40 2gmcA19 TRP 3 HB3 -0.01 0.19 0.10 -0.04 3.23 3.47 2gmcA19 TRP 3 HD1 -0.02 0.09 -0.11 -0.04 7.22 7.13 2gmcA19 TRP 3 HE1 -0.04 0.02 -0.04 -0.04 10.20 10.10 2gmcA19 TRP 3 HE3 -0.03 -0.03 -0.33 -0.04 7.59 7.16 2gmcA19 TRP 3 HZ2 -0.05 0.02 -0.02 -0.04 7.44 7.35 2gmcA19 TRP 3 HZ3 -0.04 0.02 -0.08 -0.04 7.13 6.99 2gmcA19 TRP 3 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 2gmcA19 GLN 4 H 0.08 0.14 -0.05 -0.55 8.47 8.09 2gmcA19 GLN 4 HA 0.22 0.07 0.15 -0.75 4.36 4.05 2gmcA19 GLN 4 HB2 0.07 0.04 0.11 -0.04 2.15 2.32 2gmcA19 GLN 4 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2gmcA19 GLN 4 HG2 0.06 0.03 -0.13 -0.04 2.40 2.32 2gmcA19 GLN 4 HG3 0.05 0.04 0.01 -0.04 2.39 2.44 2gmcA19 GLN 4 HE21 0.07 0.01 -0.10 -0.04 6.97 6.91 2gmcA19 GLN 4 HE22 0.07 0.08 -0.08 -0.04 7.69 7.72 2gmcA19 ARG 5 H 0.13 0.06 -0.48 -0.55 8.46 7.62 2gmcA19 ARG 5 HA 0.07 0.16 0.55 -0.75 4.34 4.36 2gmcA19 ARG 5 HB2 0.06 -0.02 -0.01 -0.04 1.90 1.88 2gmcA19 ARG 5 HB3 0.05 0.01 0.13 -0.04 1.80 1.94 2gmcA19 ARG 5 HG2 0.05 0.11 0.01 -0.04 1.67 1.79 2gmcA19 ARG 5 HG3 0.04 -0.01 -0.00 -0.04 1.67 1.65 2gmcA19 ARG 5 HD2 0.03 -0.00 0.04 -0.04 3.22 3.24 2gmcA19 ARG 5 HD3 0.03 -0.02 0.08 -0.04 3.22 3.26 2gmcA19 ASN 6 H 0.14 0.59 -0.14 -0.55 8.53 8.58 2gmcA19 ASN 6 HA 0.02 0.07 0.74 -0.75 4.76 4.84 2gmcA19 ASN 6 HB2 0.14 -0.00 0.07 -0.04 2.88 3.04 2gmcA19 ASN 6 HB3 0.06 0.02 0.06 -0.04 2.79 2.89 2gmcA19 ASN 6 HD21 0.08 -0.04 -0.16 -0.04 7.03 6.88 2gmcA19 ASN 6 HD22 0.05 0.03 -0.11 -0.04 7.74 7.67 2gmcA19 ILE 7 H -0.04 0.13 0.03 -0.55 8.25 7.82 2gmcA19 ILE 7 HA -0.29 0.24 1.00 -0.75 4.18 4.38 2gmcA19 ILE 7 HB -0.20 0.04 0.02 -0.04 1.89 1.72 2gmcA19 ILE 7 HG12 -0.07 -0.04 -0.04 -0.04 1.49 1.30 2gmcA19 ILE 7 HG13 -0.16 0.04 -0.03 -0.04 1.21 1.01 2gmcA19 ILE 7 HG23 -0.64 0.00 0.02 -0.04 0.93 0.28 2gmcA19 ILE 7 HD13 -0.18 0.04 -0.19 -0.04 0.88 0.50 2gmcA19 ARG 8 H -0.07 0.07 0.14 -0.55 8.46 8.05 2gmcA19 ARG 8 HA -0.08 0.29 0.47 -0.75 4.34 4.27 2gmcA19 ARG 8 HB2 -0.04 0.09 0.06 -0.04 1.90 1.97 2gmcA19 ARG 8 HB3 -0.05 0.02 0.10 -0.04 1.80 1.83 2gmcA19 ARG 8 HG2 -0.03 -0.06 0.10 -0.04 1.67 1.63 2gmcA19 ARG 8 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.60 2gmcA19 ARG 8 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.17 2gmcA19 ARG 8 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 2gmcA19 LYS 9 H -0.04 -0.07 -0.26 -0.55 8.42 7.50 2gmcA19 LYS 9 HA -0.02 0.18 0.62 -0.75 4.32 4.34 2gmcA19 LYS 9 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 2gmcA19 LYS 9 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.76 2gmcA19 LYS 9 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 2gmcA19 LYS 9 HG3 -0.01 -0.14 -0.18 -0.04 1.46 1.09 2gmcA19 LYS 9 HD2 0.02 0.01 -0.14 -0.04 1.69 1.54 2gmcA19 LYS 9 HD3 0.01 0.06 -0.29 -0.04 1.68 1.42 2gmcA19 LYS 9 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2gmcA19 LYS 9 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 2gmcA19 VAL 10 H -0.07 0.06 -0.65 -0.55 8.24 7.03 2gmcA19 VAL 10 HA -0.03 0.14 0.73 -0.75 4.13 4.21 2gmcA19 VAL 10 HB -0.15 0.03 0.18 -0.04 2.12 2.13 2gmcA19 VAL 10 HG13 -0.05 -0.01 -0.04 -0.04 0.97 0.82 2gmcA19 VAL 10 HG23 0.01 -0.02 -0.05 -0.04 0.95 0.86 2gmcA19 ARG 11 H -0.13 0.58 0.12 -0.55 8.46 8.48 2gmcA19 ARG 11 HA -0.07 0.15 0.07 -0.75 4.34 3.74 2gmcA19 ARG 11 HB2 -0.07 0.11 -0.15 -0.04 1.90 1.75 2gmcA19 ARG 11 HB3 -0.10 -0.05 0.01 -0.04 1.80 1.62 2gmcA19 ARG 11 HG2 -0.06 -0.04 0.04 -0.04 1.67 1.57 2gmcA19 ARG 11 HG3 -0.04 0.06 0.08 -0.04 1.67 1.72 2gmcA19 ARG 11 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.15 2gmcA19 ARG 11 HD3 -0.05 -0.04 0.00 -0.04 3.22 3.10