============================================================================= 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 -4.289 -4.247 17.943 -99.200 -91.000 TRP 3 1.040 -5.375 -7.285 10.297 -99.200 -91.000 TRP6 3 1.020 -7.671 -7.736 10.437 -99.200 -91.000 HIS 15 0.900 0.727 -0.218 17.003 -99.200 -91.000 PHE 18 1.000 -0.654 -5.603 15.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA12 PHE 1 HA -0.07 -0.05 0.18 -0.75 4.62 3.93 1ienA12 PHE 1 HB2 -0.09 0.03 0.07 -0.04 3.15 3.12 1ienA12 PHE 1 HB3 -0.11 -0.06 0.15 -0.04 3.06 2.99 1ienA12 PHE 1 HD2 -0.10 -0.05 0.02 -0.04 7.28 7.11 1ienA12 PHE 1 HE2 -0.34 -0.03 -0.03 -0.04 7.38 6.94 1ienA12 PHE 1 HZ -1.08 -0.01 -0.05 -0.04 7.32 6.13 1ienA12 ASN 2 H -0.30 0.12 0.10 -0.55 8.53 7.90 1ienA12 ASN 2 HA -0.84 0.08 0.34 -0.75 4.76 3.58 1ienA12 ASN 2 HB2 -0.94 0.13 0.03 -0.04 2.88 2.05 1ienA12 ASN 2 HB3 -2.92 -0.04 0.20 -0.04 2.79 -0.02 1ienA12 ASN 2 HD21 -0.27 0.03 -0.00 -0.04 7.03 6.75 1ienA12 ASN 2 HD22 -0.73 -0.00 0.04 -0.04 7.74 7.01 1ienA12 TRP 3 H -1.95 0.18 0.19 -0.55 7.97 5.85 1ienA12 TRP 3 HA 0.04 0.11 0.54 -0.75 4.62 4.54 1ienA12 TRP 3 HB2 -0.02 0.03 0.02 -0.04 3.23 3.22 1ienA12 TRP 3 HB3 -0.01 0.08 0.10 -0.04 3.23 3.35 1ienA12 TRP 3 HD1 -0.14 0.11 0.03 -0.04 7.22 7.17 1ienA12 TRP 3 HE1 -0.08 0.04 0.03 -0.04 10.20 10.14 1ienA12 TRP 3 HE3 -0.03 0.04 -0.09 -0.04 7.59 7.46 1ienA12 TRP 3 HZ2 -0.03 0.02 0.02 -0.04 7.44 7.41 1ienA12 TRP 3 HZ3 -0.02 0.03 -0.01 -0.04 7.13 7.09 1ienA12 TRP 3 HH2 -0.01 0.02 0.01 -0.04 7.19 7.16 1ienA12 ARG 4 H -0.14 0.38 -0.35 -0.55 8.46 7.79 1ienA12 ARG 4 HA 0.18 0.04 0.36 -0.75 4.34 4.17 1ienA12 ARG 4 HB2 -0.00 0.18 0.10 -0.04 1.90 2.14 1ienA12 ARG 4 HB3 0.07 -0.05 0.02 -0.04 1.80 1.80 1ienA12 ARG 4 HG2 0.16 -0.06 0.03 -0.04 1.67 1.76 1ienA12 ARG 4 HG3 0.03 -0.12 0.07 -0.04 1.67 1.62 1ienA12 ARG 4 HD2 0.04 -0.08 -0.03 -0.04 3.22 3.11 1ienA12 ARG 4 HD3 -0.04 0.20 -0.04 -0.04 3.22 3.30 1ienA12 CYS 5 H -0.07 0.29 -0.40 -0.55 8.50 7.78 1ienA12 CYS 5 HA 0.08 0.07 0.43 -0.75 4.58 4.41 1ienA12 CYS 5 HB2 0.24 0.07 0.01 -0.04 2.97 3.25 1ienA12 CYS 5 HB3 0.13 0.04 -0.07 -0.04 2.97 3.03 1ienA12 CYS 6 H 0.10 0.10 -0.39 -0.55 8.50 7.76 1ienA12 CYS 6 HA 0.10 -0.04 0.25 -0.75 4.58 4.13 1ienA12 CYS 6 HB2 0.20 0.22 0.07 -0.04 2.97 3.43 1ienA12 CYS 6 HB3 0.14 -0.02 0.09 -0.04 2.97 3.13 1ienA12 LEU 7 H 0.09 0.19 -1.03 -0.55 8.37 7.07 1ienA12 LEU 7 HA 0.05 0.06 0.50 -0.75 4.35 4.20 1ienA12 LEU 7 HB2 0.06 0.12 0.09 -0.04 1.64 1.87 1ienA12 LEU 7 HB3 0.04 -0.07 0.05 -0.04 1.64 1.62 1ienA12 LEU 7 HG 0.12 0.13 0.03 -0.04 1.64 1.88 1ienA12 LEU 7 HD13 0.08 -0.01 0.05 -0.04 0.93 1.00 1ienA12 LEU 7 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 1ienA12 ILE 8 H 0.04 0.36 -0.06 -0.55 8.25 8.04 1ienA12 ILE 8 HA 0.02 0.13 0.60 -0.75 4.18 4.18 1ienA12 ILE 8 HB 0.01 0.07 0.20 -0.04 1.89 2.14 1ienA12 ILE 8 HG12 0.02 -0.02 0.06 -0.04 1.49 1.50 1ienA12 ILE 8 HG13 0.02 0.02 0.05 -0.04 1.21 1.25 1ienA12 ILE 8 HG23 0.00 -0.08 0.01 -0.04 0.93 0.81 1ienA12 ILE 8 HD13 0.04 -0.04 0.10 -0.04 0.88 0.94 1ienA12 PRO 9 HA 0.01 0.18 0.27 -0.51 4.44 4.39 1ienA12 PRO 9 HB2 0.00 0.04 -0.00 -0.04 2.28 2.27 1ienA12 PRO 9 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 1ienA12 PRO 9 HG2 0.00 -0.00 0.12 -0.04 2.03 2.10 1ienA12 PRO 9 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1ienA12 PRO 9 HD2 0.00 0.04 0.24 -0.04 3.68 3.93 1ienA12 PRO 9 HD3 0.01 0.29 0.31 -0.04 3.65 4.22 1ienA12 ALA 10 H -0.01 0.18 -0.06 -0.55 8.40 7.96 1ienA12 ALA 10 HA -0.02 0.12 0.39 -0.75 4.34 4.08 1ienA12 ALA 10 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1ienA12 CYS 11 H -0.04 0.17 -0.52 -0.55 8.50 7.56 1ienA12 CYS 11 HA -0.24 0.12 0.54 -0.75 4.58 4.25 1ienA12 CYS 11 HB2 -0.05 -0.04 0.02 -0.04 2.97 2.85 1ienA12 CYS 11 HB3 -0.04 0.37 -0.06 -0.04 2.97 3.21 1ienA12 ARG 12 H -0.03 0.54 -0.06 -0.55 8.46 8.36 1ienA12 ARG 12 HA 0.06 -0.07 0.36 -0.75 4.34 3.94 1ienA12 ARG 12 HB2 0.03 0.31 0.10 -0.04 1.90 2.29 1ienA12 ARG 12 HB3 0.02 0.03 0.04 -0.04 1.80 1.85 1ienA12 ARG 12 HG2 0.09 -0.12 0.13 -0.04 1.67 1.73 1ienA12 ARG 12 HG3 0.05 0.11 0.06 -0.04 1.67 1.85 1ienA12 ARG 12 HD2 0.04 0.03 -0.06 -0.04 3.22 3.19 1ienA12 ARG 12 HD3 0.08 -0.13 0.14 -0.04 3.22 3.27 1ienA12 ARG 13 H -0.02 0.33 -0.49 -0.55 8.46 7.72 1ienA12 ARG 13 HA 0.02 0.07 0.46 -0.75 4.34 4.13 1ienA12 ARG 13 HB2 0.00 0.05 0.07 -0.04 1.90 1.98 1ienA12 ARG 13 HB3 -0.01 0.01 0.06 -0.04 1.80 1.81 1ienA12 ARG 13 HG2 0.01 0.02 -0.20 -0.04 1.67 1.46 1ienA12 ARG 13 HG3 0.01 -0.02 0.01 -0.04 1.67 1.63 1ienA12 ARG 13 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 1ienA12 ARG 13 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.11 1ienA12 ASN 14 H -0.08 0.17 -0.39 -0.55 8.53 7.68 1ienA12 ASN 14 HA 0.01 0.02 0.37 -0.75 4.76 4.40 1ienA12 ASN 14 HB2 -0.08 0.11 0.20 -0.04 2.88 3.07 1ienA12 ASN 14 HB3 -0.31 -0.00 0.19 -0.04 2.79 2.63 1ienA12 ASN 14 HD21 0.02 0.01 0.09 -0.04 7.03 7.11 1ienA12 ASN 14 HD22 0.04 -0.04 0.04 -0.04 7.74 7.73 1ienA12 HIS 15 H -0.04 0.35 -0.47 -0.55 8.41 7.71 1ienA12 HIS 15 HA 0.06 0.15 0.76 -0.75 4.63 4.85 1ienA12 HIS 15 HB2 0.14 -0.04 0.06 -0.04 3.26 3.38 1ienA12 HIS 15 HB3 0.19 -0.17 -0.02 -0.04 3.20 3.16 1ienA12 HIS 15 HD2 -0.00 -0.05 -0.16 -0.04 6.97 6.72 1ienA12 HIS 15 HE1 -0.07 -0.01 -0.07 -0.04 7.75 7.56 1ienA12 LYS 16 H 0.19 0.22 0.04 -0.55 8.42 8.32 1ienA12 LYS 16 HA 0.10 0.14 0.46 -0.75 4.32 4.25 1ienA12 LYS 16 HB2 0.07 0.14 -0.18 -0.04 1.87 1.86 1ienA12 LYS 16 HB3 0.08 0.06 0.36 -0.04 1.79 2.26 1ienA12 LYS 16 HG2 0.05 -0.02 0.04 -0.04 1.46 1.49 1ienA12 LYS 16 HG3 0.04 -0.02 0.01 -0.04 1.46 1.45 1ienA12 LYS 16 HD2 0.05 -0.01 -0.14 -0.04 1.69 1.55 1ienA12 LYS 16 HD3 0.06 0.00 -0.36 -0.04 1.68 1.33 1ienA12 LYS 16 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 1ienA12 LYS 16 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1ienA12 LYS 17 H 0.13 0.63 -0.10 -0.55 8.42 8.51 1ienA12 LYS 17 HA 0.07 0.16 0.46 -0.75 4.32 4.26 1ienA12 LYS 17 HB2 0.06 -0.00 0.01 -0.04 1.87 1.90 1ienA12 LYS 17 HB3 0.07 0.02 0.10 -0.04 1.79 1.94 1ienA12 LYS 17 HG2 0.13 0.14 0.05 -0.04 1.46 1.73 1ienA12 LYS 17 HG3 0.13 -0.02 -0.12 -0.04 1.46 1.41 1ienA12 LYS 17 HD2 0.07 -0.01 0.02 -0.04 1.69 1.72 1ienA12 LYS 17 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 1ienA12 LYS 17 HE2 0.04 -0.04 0.04 -0.04 2.99 2.99 1ienA12 LYS 17 HE3 0.05 -0.03 0.05 -0.04 2.99 3.02 1ienA12 PHE 18 H 0.27 0.06 -0.31 -0.55 8.34 7.81 1ienA12 PHE 18 HA 0.05 0.08 0.33 -0.75 4.62 4.32 1ienA12 PHE 18 HB2 -0.01 0.01 0.02 -0.04 3.15 3.13 1ienA12 PHE 18 HB3 0.17 -0.05 -0.12 -0.04 3.06 3.02 1ienA12 PHE 18 HD2 0.04 -0.01 -0.17 -0.04 7.28 7.10 1ienA12 PHE 18 HE2 -0.20 0.01 -0.20 -0.04 7.38 6.95 1ienA12 PHE 18 HZ -0.28 -0.08 -0.05 -0.04 7.32 6.87 1ienA12 CYS 19 H 0.23 -0.08 -0.95 -0.55 8.50 7.15 1ienA12 CYS 19 HA 0.12 0.14 0.53 -0.75 4.58 4.62 1ienA12 CYS 19 HB2 0.14 0.13 0.07 -0.04 2.97 3.27 1ienA12 CYS 19 HB3 0.13 0.04 0.06 -0.04 2.97 3.16