============================================================================= 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 -5.647 -2.113 17.662 -99.200 -91.000 TRP 3 1.040 -6.204 -7.863 11.018 -99.200 -91.000 TRP6 3 1.020 -8.501 -7.410 10.900 -99.200 -91.000 HIS 15 0.900 2.770 -2.127 15.651 -99.200 -91.000 PHE 18 1.000 -1.651 -5.021 14.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA9 PHE 1 HA -0.14 -0.03 0.20 -0.75 4.62 3.90 1ienA9 PHE 1 HB2 -0.09 0.02 0.05 -0.04 3.15 3.10 1ienA9 PHE 1 HB3 -0.11 -0.08 0.11 -0.04 3.06 2.93 1ienA9 PHE 1 HD2 -0.10 0.00 -0.02 -0.04 7.28 7.12 1ienA9 PHE 1 HE2 -0.34 0.00 -0.07 -0.04 7.38 6.94 1ienA9 PHE 1 HZ -0.24 -0.03 -0.05 -0.04 7.32 6.95 1ienA9 ASN 2 H -0.12 0.15 0.09 -0.55 8.53 8.12 1ienA9 ASN 2 HA -0.67 0.07 0.33 -0.75 4.76 3.74 1ienA9 ASN 2 HB2 -1.15 0.17 -0.02 -0.04 2.88 1.84 1ienA9 ASN 2 HB3 -3.19 -0.09 0.19 -0.04 2.79 -0.34 1ienA9 ASN 2 HD21 -0.81 -0.02 0.03 -0.04 7.03 6.19 1ienA9 ASN 2 HD22 -0.28 0.03 -0.01 -0.04 7.74 7.44 1ienA9 TRP 3 H -2.12 0.18 0.16 -0.55 7.97 5.65 1ienA9 TRP 3 HA -0.48 0.12 0.48 -0.75 4.62 3.98 1ienA9 TRP 3 HB2 -0.07 -0.00 0.08 -0.04 3.23 3.20 1ienA9 TRP 3 HB3 0.11 0.11 0.09 -0.04 3.23 3.51 1ienA9 TRP 3 HD1 0.10 0.08 0.03 -0.04 7.22 7.39 1ienA9 TRP 3 HE1 0.03 0.03 0.03 -0.04 10.20 10.25 1ienA9 TRP 3 HE3 -0.13 0.02 -0.15 -0.04 7.59 7.29 1ienA9 TRP 3 HZ2 -0.00 0.02 0.02 -0.04 7.44 7.43 1ienA9 TRP 3 HZ3 -0.07 0.03 -0.03 -0.04 7.13 7.02 1ienA9 TRP 3 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.14 1ienA9 ARG 4 H -0.70 0.45 -0.76 -0.55 8.46 6.90 1ienA9 ARG 4 HA -0.10 0.02 0.32 -0.75 4.34 3.82 1ienA9 ARG 4 HB2 -0.91 0.13 0.03 -0.04 1.90 1.11 1ienA9 ARG 4 HB3 -0.26 -0.06 -0.06 -0.04 1.80 1.37 1ienA9 ARG 4 HG2 -0.06 -0.08 0.02 -0.04 1.67 1.51 1ienA9 ARG 4 HG3 -0.23 0.03 0.06 -0.04 1.67 1.49 1ienA9 ARG 4 HD2 -0.17 0.07 0.06 -0.04 3.22 3.14 1ienA9 ARG 4 HD3 -0.07 -0.07 -0.01 -0.04 3.22 3.03 1ienA9 CYS 5 H -1.13 0.25 -0.47 -0.55 8.50 6.60 1ienA9 CYS 5 HA -0.07 -0.01 0.23 -0.75 4.58 3.98 1ienA9 CYS 5 HB2 -0.55 0.10 -0.01 -0.04 2.97 2.47 1ienA9 CYS 5 HB3 -0.66 -0.02 -0.11 -0.04 2.97 2.14 1ienA9 CYS 6 H -0.22 0.31 -0.42 -0.55 8.50 7.63 1ienA9 CYS 6 HA -0.00 -0.01 0.41 -0.75 4.58 4.22 1ienA9 CYS 6 HB2 0.03 -0.03 0.05 -0.04 2.97 2.99 1ienA9 CYS 6 HB3 0.01 0.05 0.07 -0.04 2.97 3.05 1ienA9 LEU 7 H -0.05 0.23 -0.11 -0.55 8.37 7.89 1ienA9 LEU 7 HA -0.01 0.08 0.53 -0.75 4.35 4.20 1ienA9 LEU 7 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.68 1ienA9 LEU 7 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.61 1ienA9 LEU 7 HG -0.04 0.06 0.16 -0.04 1.64 1.78 1ienA9 LEU 7 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1ienA9 LEU 7 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1ienA9 ILE 8 H -0.04 0.27 -0.62 -0.55 8.25 7.31 1ienA9 ILE 8 HA 0.00 0.16 0.76 -0.75 4.18 4.34 1ienA9 ILE 8 HB 0.01 -0.00 0.07 -0.04 1.89 1.93 1ienA9 ILE 8 HG12 0.01 0.01 -0.07 -0.04 1.49 1.39 1ienA9 ILE 8 HG13 -0.06 0.19 -0.23 -0.04 1.21 1.08 1ienA9 ILE 8 HG23 0.04 -0.08 -0.06 -0.04 0.93 0.78 1ienA9 ILE 8 HD13 0.07 -0.03 -0.21 -0.04 0.88 0.67 1ienA9 PRO 9 HA 0.02 0.19 0.49 -0.51 4.44 4.63 1ienA9 PRO 9 HB2 0.01 0.04 0.01 -0.04 2.28 2.31 1ienA9 PRO 9 HB3 0.01 0.10 0.09 -0.04 2.02 2.17 1ienA9 PRO 9 HG2 0.01 -0.00 0.14 -0.04 2.03 2.14 1ienA9 PRO 9 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 1ienA9 PRO 9 HD2 0.02 0.04 0.24 -0.04 3.68 3.94 1ienA9 PRO 9 HD3 0.01 0.30 0.28 -0.04 3.65 4.20 1ienA9 ALA 10 H 0.02 0.20 0.05 -0.55 8.40 8.13 1ienA9 ALA 10 HA 0.03 0.12 0.41 -0.75 4.34 4.14 1ienA9 ALA 10 HB3 0.02 0.02 0.07 -0.04 1.41 1.49 1ienA9 CYS 11 H 0.04 0.05 -0.81 -0.55 8.50 7.24 1ienA9 CYS 11 HA 0.09 0.20 0.75 -0.75 4.58 4.87 1ienA9 CYS 11 HB2 0.10 -0.04 -0.08 -0.04 2.97 2.91 1ienA9 CYS 11 HB3 0.06 0.29 0.09 -0.04 2.97 3.36 1ienA9 ARG 12 H 0.04 0.47 0.07 -0.55 8.46 8.50 1ienA9 ARG 12 HA 0.07 -0.18 0.37 -0.75 4.34 3.84 1ienA9 ARG 12 HB2 0.04 -0.09 0.16 -0.04 1.90 1.97 1ienA9 ARG 12 HB3 0.02 0.40 0.34 -0.04 1.80 2.52 1ienA9 ARG 12 HG2 0.03 -0.04 0.35 -0.04 1.67 1.96 1ienA9 ARG 12 HG3 0.04 -0.02 -0.16 -0.04 1.67 1.48 1ienA9 ARG 12 HD2 0.02 -0.09 0.02 -0.04 3.22 3.13 1ienA9 ARG 12 HD3 0.02 -0.04 0.01 -0.04 3.22 3.16 1ienA9 ARG 13 H 0.05 0.30 -0.27 -0.55 8.46 7.99 1ienA9 ARG 13 HA 0.05 0.11 0.45 -0.75 4.34 4.20 1ienA9 ARG 13 HB2 0.03 0.02 0.09 -0.04 1.90 2.01 1ienA9 ARG 13 HB3 0.04 0.01 0.04 -0.04 1.80 1.84 1ienA9 ARG 13 HG2 0.03 0.02 -0.21 -0.04 1.67 1.46 1ienA9 ARG 13 HG3 0.03 -0.01 0.01 -0.04 1.67 1.66 1ienA9 ARG 13 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1ienA9 ARG 13 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1ienA9 ASN 14 H 0.07 0.04 -0.46 -0.55 8.53 7.64 1ienA9 ASN 14 HA 0.04 0.07 0.40 -0.75 4.76 4.52 1ienA9 ASN 14 HB2 0.04 0.01 0.10 -0.04 2.88 2.99 1ienA9 ASN 14 HB3 0.08 0.03 0.14 -0.04 2.79 2.99 1ienA9 ASN 14 HD21 0.02 -0.01 0.06 -0.04 7.03 7.07 1ienA9 ASN 14 HD22 0.01 -0.04 0.07 -0.04 7.74 7.74 1ienA9 HIS 15 H 0.15 0.09 -1.07 -0.55 8.41 7.04 1ienA9 HIS 15 HA 0.08 0.13 0.71 -0.75 4.63 4.79 1ienA9 HIS 15 HB2 0.12 0.06 -0.22 -0.04 3.26 3.18 1ienA9 HIS 15 HB3 0.14 -0.13 0.02 -0.04 3.20 3.19 1ienA9 HIS 15 HD2 0.27 0.03 -0.05 -0.04 6.97 7.17 1ienA9 HIS 15 HE1 0.07 0.07 -0.31 -0.04 7.75 7.53 1ienA9 LYS 16 H 0.24 0.13 0.11 -0.55 8.42 8.34 1ienA9 LYS 16 HA 0.12 -0.03 0.48 -0.75 4.32 4.13 1ienA9 LYS 16 HB2 0.10 0.21 -0.08 -0.04 1.87 2.05 1ienA9 LYS 16 HB3 0.11 0.09 0.26 -0.04 1.79 2.21 1ienA9 LYS 16 HG2 0.07 -0.03 -0.02 -0.04 1.46 1.45 1ienA9 LYS 16 HG3 0.07 -0.05 0.10 -0.04 1.46 1.54 1ienA9 LYS 16 HD2 0.05 0.00 -0.00 -0.04 1.69 1.70 1ienA9 LYS 16 HD3 0.04 -0.06 0.00 -0.04 1.68 1.63 1ienA9 LYS 16 HE2 0.05 0.11 0.01 -0.04 2.99 3.12 1ienA9 LYS 16 HE3 0.04 -0.06 0.00 -0.04 2.99 2.93 1ienA9 LYS 17 H 0.38 0.55 -0.70 -0.55 8.42 8.09 1ienA9 LYS 17 HA 0.13 0.19 0.39 -0.75 4.32 4.27 1ienA9 LYS 17 HB2 0.12 0.06 0.08 -0.04 1.87 2.09 1ienA9 LYS 17 HB3 0.28 -0.04 -0.03 -0.04 1.79 1.96 1ienA9 LYS 17 HG2 0.12 -0.01 -0.07 -0.04 1.46 1.45 1ienA9 LYS 17 HG3 0.08 0.01 0.06 -0.04 1.46 1.57 1ienA9 LYS 17 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1ienA9 LYS 17 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1ienA9 LYS 17 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 1ienA9 LYS 17 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.92 1ienA9 PHE 18 H 0.15 -0.03 -0.62 -0.55 8.34 7.28 1ienA9 PHE 18 HA -0.09 0.07 0.31 -0.75 4.62 4.16 1ienA9 PHE 18 HB2 -1.10 -0.03 -0.05 -0.04 3.15 1.93 1ienA9 PHE 18 HB3 -0.20 -0.03 -0.15 -0.04 3.06 2.64 1ienA9 PHE 18 HD2 -0.17 0.02 -0.08 -0.04 7.28 7.01 1ienA9 PHE 18 HE2 0.07 -0.05 -0.14 -0.04 7.38 7.22 1ienA9 PHE 18 HZ 0.04 -0.03 -0.11 -0.04 7.32 7.18 1ienA9 CYS 19 H 0.15 0.24 -0.60 -0.55 8.50 7.74 1ienA9 CYS 19 HA 0.12 0.17 0.53 -0.75 4.58 4.64 1ienA9 CYS 19 HB2 0.06 0.01 0.04 -0.04 2.97 3.05 1ienA9 CYS 19 HB3 0.15 -0.04 -0.15 -0.04 2.97 2.89