============================================================================= 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 -4.316 -3.695 17.441 -99.200 -91.000 TRP 3 1.040 -7.134 -6.684 9.908 -99.200 -91.000 TRP6 3 1.020 -9.373 -7.040 10.504 -99.200 -91.000 HIS 15 0.900 0.626 -1.185 14.731 -99.200 -91.000 PHE 18 1.000 1.793 -6.115 15.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA20 PHE 1 HA -0.06 -0.04 0.18 -0.75 4.62 3.94 1ienA20 PHE 1 HB2 -0.06 0.03 0.06 -0.04 3.15 3.14 1ienA20 PHE 1 HB3 -0.08 -0.11 0.14 -0.04 3.06 2.97 1ienA20 PHE 1 HD2 -0.04 -0.06 0.01 -0.04 7.28 7.14 1ienA20 PHE 1 HE2 0.10 0.02 -0.05 -0.04 7.38 7.41 1ienA20 PHE 1 HZ 0.09 0.03 -0.09 -0.04 7.32 7.31 1ienA20 ASN 2 H 0.10 0.14 0.09 -0.55 8.53 8.31 1ienA20 ASN 2 HA -0.62 0.08 0.34 -0.75 4.76 3.81 1ienA20 ASN 2 HB2 -0.95 0.11 -0.04 -0.04 2.88 1.95 1ienA20 ASN 2 HB3 -2.98 -0.05 0.21 -0.04 2.79 -0.07 1ienA20 ASN 2 HD21 -0.82 -0.01 0.04 -0.04 7.03 6.19 1ienA20 ASN 2 HD22 -0.24 0.03 0.01 -0.04 7.74 7.49 1ienA20 TRP 3 H -1.82 0.16 0.21 -0.55 7.97 5.98 1ienA20 TRP 3 HA -0.10 0.12 0.64 -0.75 4.62 4.53 1ienA20 TRP 3 HB2 -0.04 0.04 -0.01 -0.04 3.23 3.18 1ienA20 TRP 3 HB3 -0.02 0.06 0.07 -0.04 3.23 3.30 1ienA20 TRP 3 HD1 -0.00 0.06 -0.01 -0.04 7.22 7.22 1ienA20 TRP 3 HE1 0.00 0.04 0.01 -0.04 10.20 10.21 1ienA20 TRP 3 HE3 -0.04 0.04 -0.05 -0.04 7.59 7.50 1ienA20 TRP 3 HZ2 0.01 0.02 0.02 -0.04 7.44 7.45 1ienA20 TRP 3 HZ3 -0.01 0.03 -0.00 -0.04 7.13 7.11 1ienA20 TRP 3 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1ienA20 ARG 4 H -0.17 0.36 -0.08 -0.55 8.46 8.01 1ienA20 ARG 4 HA 0.11 0.02 0.34 -0.75 4.34 4.06 1ienA20 ARG 4 HB2 -0.15 0.27 0.11 -0.04 1.90 2.08 1ienA20 ARG 4 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.68 1ienA20 ARG 4 HG2 0.03 0.00 0.02 -0.04 1.67 1.68 1ienA20 ARG 4 HG3 0.12 -0.04 0.05 -0.04 1.67 1.75 1ienA20 ARG 4 HD2 0.14 -0.22 0.07 -0.04 3.22 3.17 1ienA20 ARG 4 HD3 -0.14 0.18 -0.08 -0.04 3.22 3.14 1ienA20 CYS 5 H -0.43 0.20 -0.52 -0.55 8.50 7.20 1ienA20 CYS 5 HA -0.09 0.12 0.62 -0.75 4.58 4.47 1ienA20 CYS 5 HB2 -0.43 0.03 -0.02 -0.04 2.97 2.52 1ienA20 CYS 5 HB3 -0.71 0.04 -0.00 -0.04 2.97 2.25 1ienA20 CYS 6 H -0.16 0.09 -0.12 -0.55 8.50 7.76 1ienA20 CYS 6 HA 0.27 0.05 0.22 -0.75 4.58 4.36 1ienA20 CYS 6 HB2 0.21 0.04 0.08 -0.04 2.97 3.26 1ienA20 CYS 6 HB3 0.17 -0.03 0.11 -0.04 2.97 3.18 1ienA20 LEU 7 H 0.06 0.33 -0.63 -0.55 8.37 7.58 1ienA20 LEU 7 HA 0.06 0.06 0.48 -0.75 4.35 4.19 1ienA20 LEU 7 HB2 0.03 -0.06 0.05 -0.04 1.64 1.62 1ienA20 LEU 7 HB3 0.07 -0.02 0.02 -0.04 1.64 1.67 1ienA20 LEU 7 HG 0.04 0.10 -0.16 -0.04 1.64 1.57 1ienA20 LEU 7 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.67 1ienA20 LEU 7 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.87 1ienA20 ILE 8 H 0.03 0.45 -0.24 -0.55 8.25 7.95 1ienA20 ILE 8 HA 0.02 0.12 0.61 -0.75 4.18 4.18 1ienA20 ILE 8 HB 0.01 0.02 0.18 -0.04 1.89 2.06 1ienA20 ILE 8 HG12 0.01 -0.02 0.05 -0.04 1.49 1.49 1ienA20 ILE 8 HG13 0.01 0.12 0.14 -0.04 1.21 1.43 1ienA20 ILE 8 HG23 0.01 -0.09 0.05 -0.04 0.93 0.86 1ienA20 ILE 8 HD13 -0.01 -0.02 0.09 -0.04 0.88 0.90 1ienA20 PRO 9 HA 0.04 0.18 0.32 -0.51 4.44 4.48 1ienA20 PRO 9 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1ienA20 PRO 9 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 1ienA20 PRO 9 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 1ienA20 PRO 9 HG3 0.02 0.09 0.11 -0.04 2.03 2.20 1ienA20 PRO 9 HD2 0.02 0.05 0.25 -0.04 3.68 3.95 1ienA20 PRO 9 HD3 0.02 0.28 0.29 -0.04 3.65 4.20 1ienA20 ALA 10 H 0.02 0.16 -0.11 -0.55 8.40 7.92 1ienA20 ALA 10 HA 0.02 0.12 0.39 -0.75 4.34 4.11 1ienA20 ALA 10 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1ienA20 CYS 11 H 0.02 0.13 -0.45 -0.55 8.50 7.65 1ienA20 CYS 11 HA -0.07 0.09 0.44 -0.75 4.58 4.29 1ienA20 CYS 11 HB2 -0.02 -0.05 0.00 -0.04 2.97 2.86 1ienA20 CYS 11 HB3 0.03 0.29 -0.14 -0.04 2.97 3.12 1ienA20 ARG 12 H 0.09 0.50 -0.15 -0.55 8.46 8.34 1ienA20 ARG 12 HA 0.36 0.17 0.24 -0.75 4.34 4.35 1ienA20 ARG 12 HB2 0.12 0.25 0.09 -0.04 1.90 2.32 1ienA20 ARG 12 HB3 0.08 -0.01 0.09 -0.04 1.80 1.93 1ienA20 ARG 12 HG2 0.11 0.06 0.03 -0.04 1.67 1.82 1ienA20 ARG 12 HG3 0.08 -0.02 0.02 -0.04 1.67 1.72 1ienA20 ARG 12 HD2 0.05 -0.06 -0.04 -0.04 3.22 3.13 1ienA20 ARG 12 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.17 1ienA20 ARG 13 H 0.07 0.26 -0.65 -0.55 8.46 7.59 1ienA20 ARG 13 HA 0.07 0.02 0.43 -0.75 4.34 4.10 1ienA20 ARG 13 HB2 0.04 0.08 0.10 -0.04 1.90 2.07 1ienA20 ARG 13 HB3 0.03 0.10 0.07 -0.04 1.80 1.97 1ienA20 ARG 13 HG2 0.03 0.00 -0.09 -0.04 1.67 1.57 1ienA20 ARG 13 HG3 0.03 -0.04 0.07 -0.04 1.67 1.69 1ienA20 ARG 13 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1ienA20 ARG 13 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1ienA20 ASN 14 H 0.04 0.25 -0.57 -0.55 8.53 7.70 1ienA20 ASN 14 HA 0.02 0.03 0.54 -0.75 4.76 4.60 1ienA20 ASN 14 HB2 -0.04 0.02 0.13 -0.04 2.88 2.96 1ienA20 ASN 14 HB3 -0.13 0.13 0.13 -0.04 2.79 2.88 1ienA20 ASN 14 HD21 -0.18 0.05 -0.20 -0.04 7.03 6.66 1ienA20 ASN 14 HD22 -0.10 -0.06 -0.02 -0.04 7.74 7.53 1ienA20 HIS 15 H 0.27 0.35 -0.50 -0.55 8.41 7.98 1ienA20 HIS 15 HA 0.06 0.04 0.51 -0.75 4.63 4.47 1ienA20 HIS 15 HB2 0.07 -0.12 0.10 -0.04 3.26 3.28 1ienA20 HIS 15 HB3 -0.03 0.10 -0.29 -0.04 3.20 2.94 1ienA20 HIS 15 HD2 0.11 0.17 -0.20 -0.04 6.97 7.01 1ienA20 HIS 15 HE1 0.51 -0.04 -0.15 -0.04 7.75 8.03 1ienA20 LYS 16 H 0.13 0.17 -0.03 -0.55 8.42 8.14 1ienA20 LYS 16 HA 0.09 0.30 0.43 -0.75 4.32 4.38 1ienA20 LYS 16 HB2 0.06 -0.12 0.10 -0.04 1.87 1.86 1ienA20 LYS 16 HB3 0.05 -0.03 -0.00 -0.04 1.79 1.76 1ienA20 LYS 16 HG2 0.05 -0.07 0.04 -0.04 1.46 1.43 1ienA20 LYS 16 HG3 0.07 0.09 0.04 -0.04 1.46 1.61 1ienA20 LYS 16 HD2 0.06 -0.03 0.14 -0.04 1.69 1.81 1ienA20 LYS 16 HD3 0.10 0.02 0.05 -0.04 1.68 1.81 1ienA20 LYS 16 HE2 0.05 0.12 0.02 -0.04 2.99 3.15 1ienA20 LYS 16 HE3 0.06 -0.16 0.03 -0.04 2.99 2.89 1ienA20 LYS 17 H 0.07 0.06 -0.20 -0.55 8.42 7.80 1ienA20 LYS 17 HA 0.01 0.12 0.52 -0.75 4.32 4.23 1ienA20 LYS 17 HB2 0.04 -0.01 0.06 -0.04 1.87 1.92 1ienA20 LYS 17 HB3 0.07 -0.03 0.03 -0.04 1.79 1.82 1ienA20 LYS 17 HG2 0.01 0.04 -0.18 -0.04 1.46 1.29 1ienA20 LYS 17 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1ienA20 LYS 17 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.64 1ienA20 LYS 17 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 1ienA20 LYS 17 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ienA20 LYS 17 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1ienA20 PHE 18 H 0.14 0.04 -0.22 -0.55 8.34 7.75 1ienA20 PHE 18 HA -0.05 0.01 0.38 -0.75 4.62 4.20 1ienA20 PHE 18 HB2 0.01 -0.09 0.10 -0.04 3.15 3.12 1ienA20 PHE 18 HB3 -0.33 0.19 0.01 -0.04 3.06 2.89 1ienA20 PHE 18 HD2 -0.01 0.01 -0.10 -0.04 7.28 7.14 1ienA20 PHE 18 HE2 0.09 -0.03 -0.01 -0.04 7.38 7.40 1ienA20 PHE 18 HZ -0.02 -0.03 0.00 -0.04 7.32 7.23 1ienA20 CYS 19 H -0.11 0.30 -0.73 -0.55 8.50 7.41 1ienA20 CYS 19 HA -0.06 0.06 0.16 -0.75 4.58 3.97 1ienA20 CYS 19 HB2 -0.08 0.08 -0.42 -0.04 2.97 2.51 1ienA20 CYS 19 HB3 -0.22 -0.04 -0.09 -0.04 2.97 2.59