============================================================================= 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 -3.021 -3.592 16.939 -99.200 -91.000 TRP 3 1.040 -7.237 -7.150 10.364 -99.200 -91.000 TRP6 3 1.020 -9.439 -6.917 11.129 -99.200 -91.000 HIS 15 0.900 0.741 -0.754 17.329 -99.200 -91.000 PHE 18 1.000 2.231 -4.748 16.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA8 PHE 1 HA -0.15 -0.04 0.17 -0.75 4.62 3.85 1ienA8 PHE 1 HB2 -0.14 0.03 0.04 -0.04 3.15 3.04 1ienA8 PHE 1 HB3 -0.15 -0.11 0.12 -0.04 3.06 2.88 1ienA8 PHE 1 HD2 -0.22 -0.07 -0.04 -0.04 7.28 6.91 1ienA8 PHE 1 HE2 -0.66 0.02 -0.09 -0.04 7.38 6.62 1ienA8 PHE 1 HZ -0.34 0.03 -0.12 -0.04 7.32 6.85 1ienA8 ASN 2 H 0.03 0.15 0.08 -0.55 8.53 8.25 1ienA8 ASN 2 HA -0.58 0.08 0.33 -0.75 4.76 3.83 1ienA8 ASN 2 HB2 -2.90 -0.08 0.21 -0.04 2.88 0.07 1ienA8 ASN 2 HB3 -0.83 0.09 0.08 -0.04 2.79 2.09 1ienA8 ASN 2 HD21 -0.26 0.08 -0.26 -0.04 7.03 6.56 1ienA8 ASN 2 HD22 -0.17 0.05 -0.20 -0.04 7.74 7.38 1ienA8 TRP 3 H -1.91 0.16 0.21 -0.55 7.97 5.89 1ienA8 TRP 3 HA -0.11 0.15 0.70 -0.75 4.62 4.60 1ienA8 TRP 3 HB2 -0.04 0.03 0.03 -0.04 3.23 3.21 1ienA8 TRP 3 HB3 -0.02 0.05 0.13 -0.04 3.23 3.35 1ienA8 TRP 3 HD1 0.02 0.05 0.00 -0.04 7.22 7.25 1ienA8 TRP 3 HE1 0.02 0.04 0.02 -0.04 10.20 10.23 1ienA8 TRP 3 HE3 -0.04 0.04 -0.05 -0.04 7.59 7.50 1ienA8 TRP 3 HZ2 0.01 0.03 0.02 -0.04 7.44 7.46 1ienA8 TRP 3 HZ3 -0.02 0.03 -0.00 -0.04 7.13 7.10 1ienA8 TRP 3 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1ienA8 ARG 4 H -0.22 0.20 -0.13 -0.55 8.46 7.75 1ienA8 ARG 4 HA 0.08 0.02 0.37 -0.75 4.34 4.06 1ienA8 ARG 4 HB2 -0.17 0.27 0.05 -0.04 1.90 2.00 1ienA8 ARG 4 HB3 -0.09 -0.02 -0.05 -0.04 1.80 1.60 1ienA8 ARG 4 HG2 0.06 -0.01 0.03 -0.04 1.67 1.71 1ienA8 ARG 4 HG3 0.20 -0.08 0.01 -0.04 1.67 1.76 1ienA8 ARG 4 HD2 0.07 -0.02 -0.02 -0.04 3.22 3.20 1ienA8 ARG 4 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.13 1ienA8 CYS 5 H -0.56 0.37 -0.43 -0.55 8.50 7.33 1ienA8 CYS 5 HA -0.23 0.03 0.44 -0.75 4.58 4.07 1ienA8 CYS 5 HB2 -1.16 0.02 -0.02 -0.04 2.97 1.77 1ienA8 CYS 5 HB3 -1.10 0.05 -0.04 -0.04 2.97 1.84 1ienA8 CYS 6 H -0.21 0.06 -0.22 -0.55 8.50 7.58 1ienA8 CYS 6 HA 0.04 0.12 0.35 -0.75 4.58 4.34 1ienA8 CYS 6 HB2 0.08 -0.06 0.15 -0.04 2.97 3.10 1ienA8 CYS 6 HB3 0.09 0.11 0.14 -0.04 2.97 3.27 1ienA8 LEU 7 H 0.01 0.29 -0.39 -0.55 8.37 7.73 1ienA8 LEU 7 HA 0.02 0.09 0.57 -0.75 4.35 4.28 1ienA8 LEU 7 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 1ienA8 LEU 7 HB3 0.04 -0.03 0.03 -0.04 1.64 1.63 1ienA8 LEU 7 HG 0.02 0.12 0.08 -0.04 1.64 1.82 1ienA8 LEU 7 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 1ienA8 LEU 7 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.84 1ienA8 ILE 8 H -0.03 0.25 -0.26 -0.55 8.25 7.66 1ienA8 ILE 8 HA -0.00 0.09 0.61 -0.75 4.18 4.13 1ienA8 ILE 8 HB -0.04 0.01 0.19 -0.04 1.89 2.00 1ienA8 ILE 8 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 1ienA8 ILE 8 HG13 -0.02 0.15 0.11 -0.04 1.21 1.41 1ienA8 ILE 8 HG23 -0.01 -0.08 -0.06 -0.04 0.93 0.74 1ienA8 ILE 8 HD13 -0.04 -0.04 -0.06 -0.04 0.88 0.70 1ienA8 PRO 9 HA 0.01 0.19 0.30 -0.51 4.44 4.44 1ienA8 PRO 9 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 1ienA8 PRO 9 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 1ienA8 PRO 9 HG2 0.01 -0.03 0.15 -0.04 2.03 2.12 1ienA8 PRO 9 HG3 0.00 0.09 0.13 -0.04 2.03 2.21 1ienA8 PRO 9 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 1ienA8 PRO 9 HD3 0.00 0.29 0.31 -0.04 3.65 4.22 1ienA8 ALA 10 H 0.01 0.19 0.03 -0.55 8.40 8.07 1ienA8 ALA 10 HA 0.01 0.08 0.35 -0.75 4.34 4.03 1ienA8 ALA 10 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 1ienA8 CYS 11 H 0.01 0.12 -0.90 -0.55 8.50 7.18 1ienA8 CYS 11 HA 0.08 0.14 0.78 -0.75 4.58 4.82 1ienA8 CYS 11 HB2 -0.01 -0.07 -0.07 -0.04 2.97 2.78 1ienA8 CYS 11 HB3 -0.04 0.34 0.08 -0.04 2.97 3.31 1ienA8 ARG 12 H 0.03 0.39 0.02 -0.55 8.46 8.34 1ienA8 ARG 12 HA 0.09 0.06 0.15 -0.75 4.34 3.88 1ienA8 ARG 12 HB2 0.03 0.31 0.04 -0.04 1.90 2.23 1ienA8 ARG 12 HB3 0.03 -0.08 0.15 -0.04 1.80 1.85 1ienA8 ARG 12 HG2 0.06 -0.03 0.04 -0.04 1.67 1.70 1ienA8 ARG 12 HG3 0.04 0.11 0.04 -0.04 1.67 1.81 1ienA8 ARG 12 HD2 0.03 -0.04 -0.08 -0.04 3.22 3.08 1ienA8 ARG 12 HD3 0.04 -0.03 -0.55 -0.04 3.22 2.63 1ienA8 ARG 13 H 0.04 0.27 -0.50 -0.55 8.46 7.72 1ienA8 ARG 13 HA 0.02 0.06 0.40 -0.75 4.34 4.06 1ienA8 ARG 13 HB2 0.01 -0.01 -0.02 -0.04 1.90 1.85 1ienA8 ARG 13 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 1ienA8 ARG 13 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.61 1ienA8 ARG 13 HG3 0.02 0.26 0.04 -0.04 1.67 1.95 1ienA8 ARG 13 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1ienA8 ARG 13 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 1ienA8 ASN 14 H 0.02 0.18 -0.23 -0.55 8.53 7.96 1ienA8 ASN 14 HA -0.11 0.04 0.45 -0.75 4.76 4.39 1ienA8 ASN 14 HB2 -0.04 -0.03 0.09 -0.04 2.88 2.85 1ienA8 ASN 14 HB3 0.01 0.11 0.06 -0.04 2.79 2.93 1ienA8 ASN 14 HD21 -0.10 -0.01 0.06 -0.04 7.03 6.94 1ienA8 ASN 14 HD22 -0.14 -0.02 0.05 -0.04 7.74 7.59 1ienA8 HIS 15 H 0.07 0.23 -0.85 -0.55 8.41 7.32 1ienA8 HIS 15 HA 0.05 0.08 0.67 -0.75 4.63 4.68 1ienA8 HIS 15 HB2 0.04 0.09 -0.20 -0.04 3.26 3.16 1ienA8 HIS 15 HB3 0.20 -0.08 -0.02 -0.04 3.20 3.25 1ienA8 HIS 15 HD2 -0.01 0.09 -0.16 -0.04 6.97 6.85 1ienA8 HIS 15 HE1 -0.82 -0.03 -0.05 -0.04 7.75 6.81 1ienA8 LYS 16 H 0.07 0.20 -0.27 -0.55 8.42 7.86 1ienA8 LYS 16 HA 0.09 0.21 0.47 -0.75 4.32 4.33 1ienA8 LYS 16 HB2 0.05 -0.03 0.13 -0.04 1.87 1.98 1ienA8 LYS 16 HB3 0.04 0.16 0.21 -0.04 1.79 2.17 1ienA8 LYS 16 HG2 0.05 0.05 0.05 -0.04 1.46 1.56 1ienA8 LYS 16 HG3 0.06 -0.25 0.13 -0.04 1.46 1.36 1ienA8 LYS 16 HD2 0.03 -0.04 0.07 -0.04 1.69 1.70 1ienA8 LYS 16 HD3 0.02 0.19 0.11 -0.04 1.68 1.95 1ienA8 LYS 16 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1ienA8 LYS 16 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 1ienA8 LYS 17 H 0.09 0.14 0.07 -0.55 8.42 8.16 1ienA8 LYS 17 HA 0.08 0.15 0.49 -0.75 4.32 4.29 1ienA8 LYS 17 HB2 0.06 -0.04 0.05 -0.04 1.87 1.91 1ienA8 LYS 17 HB3 0.04 0.04 0.05 -0.04 1.79 1.89 1ienA8 LYS 17 HG2 0.03 -0.01 0.02 -0.04 1.46 1.47 1ienA8 LYS 17 HG3 0.04 0.04 0.03 -0.04 1.46 1.53 1ienA8 LYS 17 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 1ienA8 LYS 17 HD3 0.05 -0.08 -0.06 -0.04 1.68 1.55 1ienA8 LYS 17 HE2 0.05 -0.02 0.06 -0.04 2.99 3.04 1ienA8 LYS 17 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1ienA8 PHE 18 H 0.26 -0.05 -0.87 -0.55 8.34 7.12 1ienA8 PHE 18 HA 0.08 0.02 0.28 -0.75 4.62 4.25 1ienA8 PHE 18 HB2 0.10 -0.05 -0.03 -0.04 3.15 3.13 1ienA8 PHE 18 HB3 0.28 0.11 -0.14 -0.04 3.06 3.27 1ienA8 PHE 18 HD2 0.21 0.01 -0.16 -0.04 7.28 7.29 1ienA8 PHE 18 HE2 -0.13 -0.03 -0.03 -0.04 7.38 7.15 1ienA8 PHE 18 HZ -0.18 -0.03 -0.01 -0.04 7.32 7.06 1ienA8 CYS 19 H 0.28 0.31 -0.61 -0.55 8.50 7.94 1ienA8 CYS 19 HA 0.27 -0.02 0.12 -0.75 4.58 4.20 1ienA8 CYS 19 HB2 0.16 0.19 0.15 -0.04 2.97 3.43 1ienA8 CYS 19 HB3 0.12 0.04 0.05 -0.04 2.97 3.14