============================================================================= 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 -4.339 -3.119 17.960 -99.200 -91.000 TRP 3 1.040 -4.830 -7.595 10.410 -99.200 -91.000 TRP6 3 1.020 -7.169 -7.666 10.295 -99.200 -91.000 HIS 15 0.900 0.837 -0.581 13.771 -99.200 -91.000 PHE 18 1.000 -1.064 -5.822 15.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA18 PHE 1 HA -0.15 -0.05 0.22 -0.75 4.62 3.89 1ienA18 PHE 1 HB2 -0.15 0.02 0.07 -0.04 3.15 3.05 1ienA18 PHE 1 HB3 -0.18 -0.12 0.15 -0.04 3.06 2.86 1ienA18 PHE 1 HD2 -0.38 -0.04 -0.00 -0.04 7.28 6.82 1ienA18 PHE 1 HE2 -1.40 -0.01 -0.03 -0.04 7.38 5.89 1ienA18 PHE 1 HZ -0.48 -0.03 -0.04 -0.04 7.32 6.74 1ienA18 ASN 2 H 0.05 0.12 0.10 -0.55 8.53 8.26 1ienA18 ASN 2 HA -0.43 0.08 0.35 -0.75 4.76 4.00 1ienA18 ASN 2 HB2 -0.59 0.09 -0.40 -0.04 2.88 1.94 1ienA18 ASN 2 HB3 -1.49 -0.08 0.17 -0.04 2.79 1.36 1ienA18 ASN 2 HD21 -0.34 0.02 0.02 -0.04 7.03 6.69 1ienA18 ASN 2 HD22 -0.45 0.03 -0.03 -0.04 7.74 7.26 1ienA18 TRP 3 H -1.93 0.19 0.16 -0.55 7.97 5.84 1ienA18 TRP 3 HA 0.12 0.08 0.43 -0.75 4.62 4.49 1ienA18 TRP 3 HB2 0.04 -0.01 0.10 -0.04 3.23 3.32 1ienA18 TRP 3 HB3 0.11 0.16 0.10 -0.04 3.23 3.57 1ienA18 TRP 3 HD1 0.03 0.17 0.07 -0.04 7.22 7.46 1ienA18 TRP 3 HE1 0.02 0.01 0.04 -0.04 10.20 10.23 1ienA18 TRP 3 HE3 -0.01 0.01 -0.17 -0.04 7.59 7.37 1ienA18 TRP 3 HZ2 0.02 0.01 0.02 -0.04 7.44 7.46 1ienA18 TRP 3 HZ3 -0.01 0.02 -0.03 -0.04 7.13 7.07 1ienA18 TRP 3 HH2 0.01 0.01 0.00 -0.04 7.19 7.17 1ienA18 ARG 4 H -0.32 0.44 -0.77 -0.55 8.46 7.26 1ienA18 ARG 4 HA 0.08 0.05 0.38 -0.75 4.34 4.10 1ienA18 ARG 4 HB2 -0.39 0.14 0.10 -0.04 1.90 1.71 1ienA18 ARG 4 HB3 -0.12 -0.07 0.00 -0.04 1.80 1.57 1ienA18 ARG 4 HG2 -0.15 -0.01 0.05 -0.04 1.67 1.52 1ienA18 ARG 4 HG3 -0.11 0.01 0.02 -0.04 1.67 1.56 1ienA18 ARG 4 HD2 0.18 -0.05 -0.02 -0.04 3.22 3.30 1ienA18 ARG 4 HD3 0.10 0.00 -0.01 -0.04 3.22 3.27 1ienA18 CYS 5 H -0.59 0.31 -0.29 -0.55 8.50 7.38 1ienA18 CYS 5 HA -0.08 0.03 0.38 -0.75 4.58 4.16 1ienA18 CYS 5 HB2 -0.64 0.10 -0.01 -0.04 2.97 2.38 1ienA18 CYS 5 HB3 0.23 -0.01 -0.22 -0.04 2.97 2.93 1ienA18 CYS 6 H 0.09 0.27 -0.62 -0.55 8.50 7.69 1ienA18 CYS 6 HA 0.25 -0.04 0.36 -0.75 4.58 4.39 1ienA18 CYS 6 HB2 0.30 -0.13 0.04 -0.04 2.97 3.14 1ienA18 CYS 6 HB3 0.18 0.20 0.05 -0.04 2.97 3.37 1ienA18 LEU 7 H 0.07 0.25 -0.41 -0.55 8.37 7.74 1ienA18 LEU 7 HA 0.03 0.06 0.48 -0.75 4.35 4.17 1ienA18 LEU 7 HB2 0.03 0.15 0.11 -0.04 1.64 1.88 1ienA18 LEU 7 HB3 0.02 -0.06 0.06 -0.04 1.64 1.62 1ienA18 LEU 7 HG 0.10 0.10 0.08 -0.04 1.64 1.87 1ienA18 LEU 7 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 1ienA18 LEU 7 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1ienA18 ILE 8 H 0.02 0.13 -0.21 -0.55 8.25 7.64 1ienA18 ILE 8 HA 0.00 0.14 0.58 -0.75 4.18 4.14 1ienA18 ILE 8 HB 0.01 -0.05 0.14 -0.04 1.89 1.95 1ienA18 ILE 8 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.45 1ienA18 ILE 8 HG13 -0.02 0.22 0.00 -0.04 1.21 1.36 1ienA18 ILE 8 HG23 0.00 -0.06 -0.02 -0.04 0.93 0.81 1ienA18 ILE 8 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 1ienA18 PRO 9 HA -0.01 0.19 0.47 -0.51 4.44 4.59 1ienA18 PRO 9 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 1ienA18 PRO 9 HB3 -0.00 0.10 0.11 -0.04 2.02 2.19 1ienA18 PRO 9 HG2 0.00 -0.01 0.15 -0.04 2.03 2.12 1ienA18 PRO 9 HG3 0.00 0.10 0.12 -0.04 2.03 2.22 1ienA18 PRO 9 HD2 0.00 0.03 0.26 -0.04 3.68 3.93 1ienA18 PRO 9 HD3 0.00 0.31 0.31 -0.04 3.65 4.23 1ienA18 ALA 10 H 0.00 0.19 0.05 -0.55 8.40 8.09 1ienA18 ALA 10 HA -0.00 0.13 0.40 -0.75 4.34 4.11 1ienA18 ALA 10 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1ienA18 CYS 11 H 0.00 0.04 -0.81 -0.55 8.50 7.18 1ienA18 CYS 11 HA 0.04 0.20 0.83 -0.75 4.58 4.90 1ienA18 CYS 11 HB2 0.04 -0.03 -0.07 -0.04 2.97 2.87 1ienA18 CYS 11 HB3 0.06 0.19 0.06 -0.04 2.97 3.24 1ienA18 ARG 12 H -0.02 0.46 0.05 -0.55 8.46 8.40 1ienA18 ARG 12 HA -0.61 -0.16 0.35 -0.75 4.34 3.17 1ienA18 ARG 12 HB2 -0.06 -0.12 0.13 -0.04 1.90 1.81 1ienA18 ARG 12 HB3 0.00 0.34 0.22 -0.04 1.80 2.32 1ienA18 ARG 12 HG2 -0.01 0.06 -0.03 -0.04 1.67 1.64 1ienA18 ARG 12 HG3 -0.04 -0.08 0.26 -0.04 1.67 1.77 1ienA18 ARG 12 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 1ienA18 ARG 12 HD3 -0.07 -0.01 -0.52 -0.04 3.22 2.58 1ienA18 ARG 13 H -0.08 0.29 -0.32 -0.55 8.46 7.80 1ienA18 ARG 13 HA -0.07 0.06 0.31 -0.75 4.34 3.89 1ienA18 ARG 13 HB2 -0.02 -0.02 -0.01 -0.04 1.90 1.81 1ienA18 ARG 13 HB3 -0.03 0.06 0.08 -0.04 1.80 1.87 1ienA18 ARG 13 HG2 -0.03 -0.11 -0.35 -0.04 1.67 1.14 1ienA18 ARG 13 HG3 -0.02 0.03 -0.30 -0.04 1.67 1.34 1ienA18 ARG 13 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.15 1ienA18 ARG 13 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1ienA18 ASN 14 H -0.08 0.16 -0.65 -0.55 8.53 7.41 1ienA18 ASN 14 HA 0.00 0.07 0.43 -0.75 4.76 4.51 1ienA18 ASN 14 HB2 0.02 0.02 0.09 -0.04 2.88 2.97 1ienA18 ASN 14 HB3 0.07 0.08 0.16 -0.04 2.79 3.06 1ienA18 ASN 14 HD21 0.14 -0.02 -0.34 -0.04 7.03 6.76 1ienA18 ASN 14 HD22 0.06 -0.03 -0.10 -0.04 7.74 7.63 1ienA18 HIS 15 H -0.17 0.26 -0.02 -0.55 8.41 7.94 1ienA18 HIS 15 HA 0.08 0.21 0.73 -0.75 4.63 4.89 1ienA18 HIS 15 HB2 0.20 -0.11 0.07 -0.04 3.26 3.38 1ienA18 HIS 15 HB3 0.14 0.08 0.05 -0.04 3.20 3.43 1ienA18 HIS 15 HD2 0.10 0.10 -0.08 -0.04 6.97 7.05 1ienA18 HIS 15 HE1 0.16 0.04 -0.10 -0.04 7.75 7.80 1ienA18 LYS 16 H -0.84 0.24 0.15 -0.55 8.42 7.42 1ienA18 LYS 16 HA -0.05 0.04 0.35 -0.75 4.32 3.90 1ienA18 LYS 16 HB2 0.03 0.22 -0.14 -0.04 1.87 1.93 1ienA18 LYS 16 HB3 0.02 -0.07 0.14 -0.04 1.79 1.84 1ienA18 LYS 16 HG2 -0.08 0.11 -0.24 -0.04 1.46 1.21 1ienA18 LYS 16 HG3 -0.02 -0.02 -0.08 -0.04 1.46 1.29 1ienA18 LYS 16 HD2 -0.08 0.01 -0.07 -0.04 1.69 1.51 1ienA18 LYS 16 HD3 -0.05 -0.07 -0.12 -0.04 1.68 1.40 1ienA18 LYS 16 HE2 0.01 -0.03 0.05 -0.04 2.99 2.98 1ienA18 LYS 16 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1ienA18 LYS 17 H 0.47 -0.16 -0.97 -0.55 8.42 7.20 1ienA18 LYS 17 HA 0.14 0.22 0.79 -0.75 4.32 4.71 1ienA18 LYS 17 HB2 0.08 -0.02 0.01 -0.04 1.87 1.91 1ienA18 LYS 17 HB3 0.10 0.11 -0.09 -0.04 1.79 1.87 1ienA18 LYS 17 HG2 0.23 0.01 -0.05 -0.04 1.46 1.61 1ienA18 LYS 17 HG3 0.15 -0.04 -0.21 -0.04 1.46 1.32 1ienA18 LYS 17 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.64 1ienA18 LYS 17 HD3 0.09 0.08 0.00 -0.04 1.68 1.81 1ienA18 LYS 17 HE2 0.12 -0.06 -0.02 -0.04 2.99 2.98 1ienA18 LYS 17 HE3 0.08 -0.01 0.00 -0.04 2.99 3.02 1ienA18 PHE 18 H 0.49 -0.04 -0.01 -0.55 8.34 8.22 1ienA18 PHE 18 HA 0.01 0.13 0.36 -0.75 4.62 4.37 1ienA18 PHE 18 HB2 -0.47 -0.02 0.08 -0.04 3.15 2.70 1ienA18 PHE 18 HB3 -0.83 -0.03 -0.08 -0.04 3.06 2.08 1ienA18 PHE 18 HD2 -0.04 -0.03 -0.14 -0.04 7.28 7.03 1ienA18 PHE 18 HE2 -0.11 -0.09 -0.15 -0.04 7.38 6.99 1ienA18 PHE 18 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.28 1ienA18 CYS 19 H 0.36 -0.05 -0.64 -0.55 8.50 7.62 1ienA18 CYS 19 HA 0.32 0.00 0.11 -0.75 4.58 4.25 1ienA18 CYS 19 HB2 0.18 0.10 -0.20 -0.04 2.97 3.01 1ienA18 CYS 19 HB3 0.13 0.05 -0.03 -0.04 2.97 3.08