============================================================================= 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 -3.174 -3.688 16.529 -99.200 -91.000 TRP 3 1.040 -6.989 -6.938 9.794 -99.200 -91.000 TRP6 3 1.020 -9.166 -7.248 10.611 -99.200 -91.000 HIS 15 0.900 1.662 -0.287 17.654 -99.200 -91.000 PHE 18 1.000 2.523 -4.548 16.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA14 PHE 1 HA -0.10 -0.04 0.16 -0.75 4.62 3.90 1ienA14 PHE 1 HB2 -0.09 0.04 0.05 -0.04 3.15 3.11 1ienA14 PHE 1 HB3 -0.12 -0.10 0.14 -0.04 3.06 2.94 1ienA14 PHE 1 HD2 -0.14 -0.10 0.03 -0.04 7.28 7.03 1ienA14 PHE 1 HE2 -0.14 0.02 -0.08 -0.04 7.38 7.14 1ienA14 PHE 1 HZ 0.15 0.05 -0.11 -0.04 7.32 7.36 1ienA14 ASN 2 H 0.13 0.14 0.10 -0.55 8.53 8.35 1ienA14 ASN 2 HA -0.68 0.10 0.34 -0.75 4.76 3.76 1ienA14 ASN 2 HB2 -0.82 0.07 0.00 -0.04 2.88 2.10 1ienA14 ASN 2 HB3 -2.79 -0.05 0.22 -0.04 2.79 0.14 1ienA14 ASN 2 HD21 -0.84 -0.01 0.05 -0.04 7.03 6.19 1ienA14 ASN 2 HD22 -0.26 0.04 0.01 -0.04 7.74 7.49 1ienA14 TRP 3 H -1.80 0.18 0.24 -0.55 7.97 6.04 1ienA14 TRP 3 HA -0.18 0.12 0.65 -0.75 4.62 4.45 1ienA14 TRP 3 HB2 -0.06 0.05 -0.02 -0.04 3.23 3.16 1ienA14 TRP 3 HB3 -0.05 0.06 0.09 -0.04 3.23 3.28 1ienA14 TRP 3 HD1 -0.01 0.05 0.00 -0.04 7.22 7.22 1ienA14 TRP 3 HE1 0.00 0.04 0.02 -0.04 10.20 10.22 1ienA14 TRP 3 HE3 -0.05 0.05 -0.00 -0.04 7.59 7.54 1ienA14 TRP 3 HZ2 0.00 0.03 0.03 -0.04 7.44 7.45 1ienA14 TRP 3 HZ3 -0.02 0.04 0.02 -0.04 7.13 7.12 1ienA14 TRP 3 HH2 -0.00 0.03 0.02 -0.04 7.19 7.19 1ienA14 ARG 4 H -0.16 0.10 -0.02 -0.55 8.46 7.82 1ienA14 ARG 4 HA 0.11 0.02 0.36 -0.75 4.34 4.07 1ienA14 ARG 4 HB2 -0.03 -0.08 0.11 -0.04 1.90 1.86 1ienA14 ARG 4 HB3 -0.09 0.14 -0.01 -0.04 1.80 1.80 1ienA14 ARG 4 HG2 0.11 -0.05 0.05 -0.04 1.67 1.74 1ienA14 ARG 4 HG3 0.03 0.01 0.00 -0.04 1.67 1.68 1ienA14 ARG 4 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.15 1ienA14 ARG 4 HD3 0.03 -0.02 0.15 -0.04 3.22 3.34 1ienA14 CYS 5 H -0.42 0.32 -0.57 -0.55 8.50 7.27 1ienA14 CYS 5 HA -0.11 0.12 0.64 -0.75 4.58 4.48 1ienA14 CYS 5 HB2 -0.33 0.05 -0.00 -0.04 2.97 2.64 1ienA14 CYS 5 HB3 -1.14 0.04 -0.02 -0.04 2.97 1.81 1ienA14 CYS 6 H -0.44 0.18 -0.11 -0.55 8.50 7.58 1ienA14 CYS 6 HA 0.01 0.01 0.25 -0.75 4.58 4.09 1ienA14 CYS 6 HB2 -0.10 0.05 0.13 -0.04 2.97 3.00 1ienA14 CYS 6 HB3 0.02 0.00 0.11 -0.04 2.97 3.06 1ienA14 LEU 7 H -0.01 0.32 -0.65 -0.55 8.37 7.49 1ienA14 LEU 7 HA 0.03 0.06 0.49 -0.75 4.35 4.17 1ienA14 LEU 7 HB2 0.02 -0.06 0.04 -0.04 1.64 1.60 1ienA14 LEU 7 HB3 0.05 -0.01 0.03 -0.04 1.64 1.67 1ienA14 LEU 7 HG 0.01 0.09 -0.17 -0.04 1.64 1.54 1ienA14 LEU 7 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.66 1ienA14 LEU 7 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.85 1ienA14 ILE 8 H -0.00 0.42 -0.24 -0.55 8.25 7.88 1ienA14 ILE 8 HA 0.01 0.11 0.58 -0.75 4.18 4.13 1ienA14 ILE 8 HB 0.01 0.05 0.18 -0.04 1.89 2.09 1ienA14 ILE 8 HG12 0.01 -0.03 0.06 -0.04 1.49 1.48 1ienA14 ILE 8 HG13 -0.01 0.14 0.15 -0.04 1.21 1.45 1ienA14 ILE 8 HG23 0.01 -0.09 0.03 -0.04 0.93 0.84 1ienA14 ILE 8 HD13 -0.00 -0.03 0.09 -0.04 0.88 0.89 1ienA14 PRO 9 HA 0.03 0.17 0.30 -0.51 4.44 4.42 1ienA14 PRO 9 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1ienA14 PRO 9 HB3 0.02 0.09 0.09 -0.04 2.02 2.17 1ienA14 PRO 9 HG2 0.01 -0.00 0.11 -0.04 2.03 2.11 1ienA14 PRO 9 HG3 0.01 0.09 0.11 -0.04 2.03 2.19 1ienA14 PRO 9 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 1ienA14 PRO 9 HD3 0.01 0.28 0.29 -0.04 3.65 4.19 1ienA14 ALA 10 H 0.02 0.17 -0.09 -0.55 8.40 7.95 1ienA14 ALA 10 HA 0.02 0.10 0.37 -0.75 4.34 4.08 1ienA14 ALA 10 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1ienA14 CYS 11 H 0.04 0.14 -0.64 -0.55 8.50 7.50 1ienA14 CYS 11 HA 0.14 0.11 0.47 -0.75 4.58 4.55 1ienA14 CYS 11 HB2 0.04 -0.05 -0.02 -0.04 2.97 2.90 1ienA14 CYS 11 HB3 0.04 0.29 -0.08 -0.04 2.97 3.18 1ienA14 ARG 12 H 0.06 0.60 -0.05 -0.55 8.46 8.52 1ienA14 ARG 12 HA 0.15 0.05 0.04 -0.75 4.34 3.82 1ienA14 ARG 12 HB2 0.07 -0.07 0.04 -0.04 1.90 1.89 1ienA14 ARG 12 HB3 0.07 0.27 0.11 -0.04 1.80 2.21 1ienA14 ARG 12 HG2 0.04 0.05 -0.08 -0.04 1.67 1.64 1ienA14 ARG 12 HG3 0.04 -0.00 0.14 -0.04 1.67 1.80 1ienA14 ARG 12 HD2 0.04 0.03 -0.57 -0.04 3.22 2.67 1ienA14 ARG 12 HD3 0.04 -0.05 -0.12 -0.04 3.22 3.04 1ienA14 ARG 13 H 0.05 0.24 -0.81 -0.55 8.46 7.39 1ienA14 ARG 13 HA 0.01 0.02 0.38 -0.75 4.34 4.00 1ienA14 ARG 13 HB2 0.02 0.11 0.08 -0.04 1.90 2.07 1ienA14 ARG 13 HB3 0.02 0.16 -0.01 -0.04 1.80 1.92 1ienA14 ARG 13 HG2 0.00 -0.04 -0.02 -0.04 1.67 1.57 1ienA14 ARG 13 HG3 -0.01 0.00 -0.20 -0.04 1.67 1.42 1ienA14 ARG 13 HD2 0.00 -0.00 0.12 -0.04 3.22 3.30 1ienA14 ARG 13 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 1ienA14 ASN 14 H 0.01 0.39 -0.42 -0.55 8.53 7.96 1ienA14 ASN 14 HA -0.15 0.13 0.77 -0.75 4.76 4.76 1ienA14 ASN 14 HB2 -0.15 0.08 0.04 -0.04 2.88 2.82 1ienA14 ASN 14 HB3 -0.30 -0.05 0.13 -0.04 2.79 2.53 1ienA14 ASN 14 HD21 0.00 0.28 0.01 -0.04 7.03 7.28 1ienA14 ASN 14 HD22 -0.01 -0.05 -0.08 -0.04 7.74 7.56 1ienA14 HIS 15 H 0.04 0.13 -0.33 -0.55 8.41 7.71 1ienA14 HIS 15 HA 0.07 0.08 0.60 -0.75 4.63 4.62 1ienA14 HIS 15 HB2 0.12 0.07 -0.21 -0.04 3.26 3.21 1ienA14 HIS 15 HB3 0.26 -0.06 0.02 -0.04 3.20 3.38 1ienA14 HIS 15 HD2 -0.03 0.05 -0.13 -0.04 6.97 6.81 1ienA14 HIS 15 HE1 -0.67 -0.04 -0.01 -0.04 7.75 6.98 1ienA14 LYS 16 H 0.07 0.21 -0.05 -0.55 8.42 8.10 1ienA14 LYS 16 HA 0.11 0.06 0.48 -0.75 4.32 4.22 1ienA14 LYS 16 HB2 0.05 0.26 0.19 -0.04 1.87 2.33 1ienA14 LYS 16 HB3 0.06 -0.19 0.18 -0.04 1.79 1.79 1ienA14 LYS 16 HG2 0.05 0.01 0.03 -0.04 1.46 1.52 1ienA14 LYS 16 HG3 0.04 -0.02 0.01 -0.04 1.46 1.46 1ienA14 LYS 16 HD2 0.05 -0.05 -0.15 -0.04 1.69 1.50 1ienA14 LYS 16 HD3 0.07 0.05 -0.35 -0.04 1.68 1.41 1ienA14 LYS 16 HE2 0.04 -0.00 -0.06 -0.04 2.99 2.93 1ienA14 LYS 16 HE3 0.04 0.00 -0.03 -0.04 2.99 2.96 1ienA14 LYS 17 H 0.10 0.10 0.02 -0.55 8.42 8.08 1ienA14 LYS 17 HA 0.08 0.20 0.42 -0.75 4.32 4.26 1ienA14 LYS 17 HB2 0.06 -0.02 0.08 -0.04 1.87 1.95 1ienA14 LYS 17 HB3 0.08 -0.03 0.00 -0.04 1.79 1.80 1ienA14 LYS 17 HG2 0.04 0.04 -0.09 -0.04 1.46 1.41 1ienA14 LYS 17 HG3 0.04 0.02 0.04 -0.04 1.46 1.52 1ienA14 LYS 17 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 1ienA14 LYS 17 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.63 1ienA14 LYS 17 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ienA14 LYS 17 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1ienA14 PHE 18 H 0.27 -0.07 -0.60 -0.55 8.34 7.38 1ienA14 PHE 18 HA 0.07 0.01 0.28 -0.75 4.62 4.23 1ienA14 PHE 18 HB2 0.14 -0.05 0.03 -0.04 3.15 3.23 1ienA14 PHE 18 HB3 0.26 0.14 -0.05 -0.04 3.06 3.37 1ienA14 PHE 18 HD2 0.15 0.01 -0.11 -0.04 7.28 7.28 1ienA14 PHE 18 HE2 -0.36 -0.03 -0.01 -0.04 7.38 6.94 1ienA14 PHE 18 HZ -0.23 -0.03 0.00 -0.04 7.32 7.02 1ienA14 CYS 19 H 0.27 0.25 -0.85 -0.55 8.50 7.62 1ienA14 CYS 19 HA 0.12 0.11 0.53 -0.75 4.58 4.59 1ienA14 CYS 19 HB2 0.17 -0.10 0.03 -0.04 2.97 3.03 1ienA14 CYS 19 HB3 0.43 -0.04 -0.18 -0.04 2.97 3.13