============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 -3.009 -3.670 16.945 -99.200 -91.000 TRP 3 1.040 -7.778 -7.439 11.101 -99.200 -91.000 TRP6 3 1.020 -9.928 -6.914 11.875 -99.200 -91.000 HIS 15 0.900 0.225 -0.724 12.905 -99.200 -91.000 PHE 18 1.000 2.001 -5.719 16.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA6 PHE 1 HA -0.09 -0.04 0.15 -0.75 4.62 3.88 1ienA6 PHE 1 HB2 -0.10 0.03 0.04 -0.04 3.15 3.08 1ienA6 PHE 1 HB3 -0.12 -0.11 0.13 -0.04 3.06 2.91 1ienA6 PHE 1 HD2 -0.11 -0.10 -0.01 -0.04 7.28 7.02 1ienA6 PHE 1 HE2 0.03 0.02 -0.09 -0.04 7.38 7.31 1ienA6 PHE 1 HZ -0.14 0.01 -0.11 -0.04 7.32 7.05 1ienA6 ASN 2 H 0.13 0.14 0.08 -0.55 8.53 8.33 1ienA6 ASN 2 HA -0.61 0.08 0.33 -0.75 4.76 3.80 1ienA6 ASN 2 HB2 -0.80 0.03 -0.05 -0.04 2.88 2.02 1ienA6 ASN 2 HB3 -2.83 -0.03 0.21 -0.04 2.79 0.09 1ienA6 ASN 2 HD21 -0.79 -0.01 0.05 -0.04 7.03 6.24 1ienA6 ASN 2 HD22 -0.25 0.04 0.01 -0.04 7.74 7.50 1ienA6 TRP 3 H -1.64 0.15 0.24 -0.55 7.97 6.17 1ienA6 TRP 3 HA -0.10 0.18 0.69 -0.75 4.62 4.64 1ienA6 TRP 3 HB2 -0.02 0.03 -0.02 -0.04 3.23 3.18 1ienA6 TRP 3 HB3 -0.01 0.08 0.11 -0.04 3.23 3.36 1ienA6 TRP 3 HD1 0.02 0.07 -0.01 -0.04 7.22 7.27 1ienA6 TRP 3 HE1 0.03 0.04 0.01 -0.04 10.20 10.23 1ienA6 TRP 3 HE3 -0.03 0.03 0.02 -0.04 7.59 7.57 1ienA6 TRP 3 HZ2 0.02 0.03 0.02 -0.04 7.44 7.47 1ienA6 TRP 3 HZ3 -0.00 0.03 0.01 -0.04 7.13 7.13 1ienA6 TRP 3 HH2 0.01 0.02 0.01 -0.04 7.19 7.20 1ienA6 ARG 4 H -0.08 0.09 0.03 -0.55 8.46 7.95 1ienA6 ARG 4 HA 0.13 0.02 0.37 -0.75 4.34 4.11 1ienA6 ARG 4 HB2 -0.10 0.33 0.04 -0.04 1.90 2.14 1ienA6 ARG 4 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.72 1ienA6 ARG 4 HG2 0.33 -0.13 0.06 -0.04 1.67 1.89 1ienA6 ARG 4 HG3 0.09 0.04 -0.01 -0.04 1.67 1.74 1ienA6 ARG 4 HD2 0.09 0.02 0.00 -0.04 3.22 3.30 1ienA6 ARG 4 HD3 0.16 -0.01 0.02 -0.04 3.22 3.35 1ienA6 CYS 5 H -0.37 0.45 -0.56 -0.55 8.50 7.47 1ienA6 CYS 5 HA -0.20 -0.00 0.31 -0.75 4.58 3.94 1ienA6 CYS 5 HB2 -0.91 0.04 -0.07 -0.04 2.97 1.99 1ienA6 CYS 5 HB3 -0.65 0.05 -0.13 -0.04 2.97 2.20 1ienA6 CYS 6 H -0.00 0.18 -0.32 -0.55 8.50 7.81 1ienA6 CYS 6 HA 0.21 0.01 0.32 -0.75 4.58 4.37 1ienA6 CYS 6 HB2 0.13 0.13 0.06 -0.04 2.97 3.24 1ienA6 CYS 6 HB3 0.15 -0.02 0.04 -0.04 2.97 3.10 1ienA6 LEU 7 H 0.02 0.18 -0.58 -0.55 8.37 7.45 1ienA6 LEU 7 HA 0.02 0.05 0.51 -0.75 4.35 4.18 1ienA6 LEU 7 HB2 0.03 0.13 0.10 -0.04 1.64 1.86 1ienA6 LEU 7 HB3 0.02 -0.07 0.03 -0.04 1.64 1.59 1ienA6 LEU 7 HG 0.09 0.14 -0.03 -0.04 1.64 1.80 1ienA6 LEU 7 HD13 0.07 -0.03 -0.04 -0.04 0.93 0.88 1ienA6 LEU 7 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 1ienA6 ILE 8 H -0.05 0.36 -0.08 -0.55 8.25 7.93 1ienA6 ILE 8 HA -0.02 0.10 0.58 -0.75 4.18 4.08 1ienA6 ILE 8 HB -0.08 0.00 0.12 -0.04 1.89 1.89 1ienA6 ILE 8 HG12 -0.02 -0.03 -0.00 -0.04 1.49 1.40 1ienA6 ILE 8 HG13 -0.02 0.18 0.03 -0.04 1.21 1.36 1ienA6 ILE 8 HG23 -0.04 -0.08 -0.07 -0.04 0.93 0.71 1ienA6 ILE 8 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 1ienA6 PRO 9 HA -0.03 0.19 0.44 -0.51 4.44 4.53 1ienA6 PRO 9 HB2 -0.01 0.03 0.02 -0.04 2.28 2.27 1ienA6 PRO 9 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 1ienA6 PRO 9 HG2 -0.02 -0.01 0.14 -0.04 2.03 2.10 1ienA6 PRO 9 HG3 -0.01 0.10 0.12 -0.04 2.03 2.19 1ienA6 PRO 9 HD2 -0.02 0.05 0.24 -0.04 3.68 3.91 1ienA6 PRO 9 HD3 -0.02 0.29 0.30 -0.04 3.65 4.18 1ienA6 ALA 10 H -0.03 0.20 0.02 -0.55 8.40 8.04 1ienA6 ALA 10 HA -0.03 0.12 0.43 -0.75 4.34 4.10 1ienA6 ALA 10 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1ienA6 CYS 11 H -0.09 0.06 -1.01 -0.55 8.50 6.91 1ienA6 CYS 11 HA -0.08 0.18 0.75 -0.75 4.58 4.67 1ienA6 CYS 11 HB2 -0.08 -0.06 -0.18 -0.04 2.97 2.62 1ienA6 CYS 11 HB3 -0.18 0.28 0.05 -0.04 2.97 3.08 1ienA6 ARG 12 H -0.19 0.44 0.06 -0.55 8.46 8.22 1ienA6 ARG 12 HA -1.15 0.01 0.21 -0.75 4.34 2.65 1ienA6 ARG 12 HB2 0.04 -0.06 0.05 -0.04 1.90 1.88 1ienA6 ARG 12 HB3 -0.11 0.30 0.12 -0.04 1.80 2.07 1ienA6 ARG 12 HG2 -0.02 0.05 -0.09 -0.04 1.67 1.56 1ienA6 ARG 12 HG3 -0.07 -0.16 0.30 -0.04 1.67 1.70 1ienA6 ARG 12 HD2 0.01 -0.04 -0.55 -0.04 3.22 2.60 1ienA6 ARG 12 HD3 0.02 0.01 -0.08 -0.04 3.22 3.13 1ienA6 ARG 13 H -0.08 0.27 -0.25 -0.55 8.46 7.84 1ienA6 ARG 13 HA 0.02 0.06 0.42 -0.75 4.34 4.09 1ienA6 ARG 13 HB2 -0.01 0.11 0.14 -0.04 1.90 2.09 1ienA6 ARG 13 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.70 1ienA6 ARG 13 HG2 0.01 -0.01 -0.16 -0.04 1.67 1.47 1ienA6 ARG 13 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1ienA6 ARG 13 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1ienA6 ARG 13 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 1ienA6 ASN 14 H -0.06 0.11 -0.60 -0.55 8.53 7.43 1ienA6 ASN 14 HA 0.02 0.07 0.45 -0.75 4.76 4.54 1ienA6 ASN 14 HB2 -0.03 0.13 0.04 -0.04 2.88 2.98 1ienA6 ASN 14 HB3 -0.01 -0.04 0.13 -0.04 2.79 2.83 1ienA6 ASN 14 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 1ienA6 ASN 14 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 1ienA6 HIS 15 H 0.10 0.30 -0.91 -0.55 8.41 7.36 1ienA6 HIS 15 HA 0.08 0.08 0.56 -0.75 4.63 4.60 1ienA6 HIS 15 HB2 0.04 -0.07 0.07 -0.04 3.26 3.25 1ienA6 HIS 15 HB3 0.04 0.10 -0.38 -0.04 3.20 2.92 1ienA6 HIS 15 HD2 0.09 0.00 -0.21 -0.04 6.97 6.81 1ienA6 HIS 15 HE1 0.05 0.06 -0.07 -0.04 7.75 7.75 1ienA6 LYS 16 H 0.17 0.23 -0.06 -0.55 8.42 8.21 1ienA6 LYS 16 HA 0.16 0.13 0.41 -0.75 4.32 4.27 1ienA6 LYS 16 HB2 0.09 -0.11 0.09 -0.04 1.87 1.89 1ienA6 LYS 16 HB3 0.07 0.02 0.01 -0.04 1.79 1.84 1ienA6 LYS 16 HG2 0.08 0.22 0.18 -0.04 1.46 1.90 1ienA6 LYS 16 HG3 0.05 -0.03 0.07 -0.04 1.46 1.51 1ienA6 LYS 16 HD2 0.06 -0.04 0.05 -0.04 1.69 1.72 1ienA6 LYS 16 HD3 0.08 0.06 0.10 -0.04 1.68 1.87 1ienA6 LYS 16 HE2 0.03 -0.03 0.05 -0.04 2.99 3.00 1ienA6 LYS 16 HE3 0.03 -0.03 0.04 -0.04 2.99 2.99 1ienA6 LYS 17 H 0.10 0.05 -0.13 -0.55 8.42 7.89 1ienA6 LYS 17 HA 0.03 0.18 0.79 -0.75 4.32 4.56 1ienA6 LYS 17 HB2 0.01 0.02 0.07 -0.04 1.87 1.94 1ienA6 LYS 17 HB3 0.04 -0.01 0.02 -0.04 1.79 1.79 1ienA6 LYS 17 HG2 0.07 -0.07 0.00 -0.04 1.46 1.43 1ienA6 LYS 17 HG3 0.05 0.06 -0.22 -0.04 1.46 1.31 1ienA6 LYS 17 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1ienA6 LYS 17 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 1ienA6 LYS 17 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.89 1ienA6 LYS 17 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1ienA6 PHE 18 H 0.16 0.21 -0.11 -0.55 8.34 8.04 1ienA6 PHE 18 HA -0.03 0.01 0.37 -0.75 4.62 4.21 1ienA6 PHE 18 HB2 0.03 -0.08 0.13 -0.04 3.15 3.19 1ienA6 PHE 18 HB3 -0.19 0.09 0.06 -0.04 3.06 2.98 1ienA6 PHE 18 HD2 0.07 0.00 -0.14 -0.04 7.28 7.17 1ienA6 PHE 18 HE2 0.06 -0.02 -0.02 -0.04 7.38 7.36 1ienA6 PHE 18 HZ -0.12 -0.03 -0.00 -0.04 7.32 7.13 1ienA6 CYS 19 H -0.17 0.29 -0.50 -0.55 8.50 7.57 1ienA6 CYS 19 HA -0.02 0.07 0.31 -0.75 4.58 4.19 1ienA6 CYS 19 HB2 -0.54 -0.02 -0.04 -0.04 2.97 2.33 1ienA6 CYS 19 HB3 -0.05 0.12 -0.00 -0.04 2.97 3.00