============================================================================= 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 -3.952 -3.117 17.886 -99.200 -91.000 TRP 3 1.040 -6.046 -7.535 10.745 -99.200 -91.000 TRP6 3 1.020 -8.371 -7.461 11.034 -99.200 -91.000 HIS 15 0.900 1.448 0.303 18.039 -99.200 -91.000 PHE 18 1.000 -1.229 -5.719 14.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA1 PHE 1 HA -0.18 -0.05 0.20 -0.75 4.62 3.84 1ienA1 PHE 1 HB2 -0.17 0.02 0.07 -0.04 3.15 3.03 1ienA1 PHE 1 HB3 -0.22 -0.12 0.15 -0.04 3.06 2.84 1ienA1 PHE 1 HD2 -0.31 -0.06 0.01 -0.04 7.28 6.88 1ienA1 PHE 1 HE2 -1.01 0.00 -0.03 -0.04 7.38 6.31 1ienA1 PHE 1 HZ -0.69 0.01 -0.04 -0.04 7.32 6.56 1ienA1 ASN 2 H -0.01 0.13 0.10 -0.55 8.53 8.20 1ienA1 ASN 2 HA -0.55 0.08 0.34 -0.75 4.76 3.88 1ienA1 ASN 2 HB2 -0.93 0.11 -0.03 -0.04 2.88 1.99 1ienA1 ASN 2 HB3 -2.90 -0.05 0.20 -0.04 2.79 -0.00 1ienA1 ASN 2 HD21 -0.73 -0.01 0.04 -0.04 7.03 6.29 1ienA1 ASN 2 HD22 -0.25 0.03 0.01 -0.04 7.74 7.49 1ienA1 TRP 3 H -1.79 0.17 0.19 -0.55 7.97 6.00 1ienA1 TRP 3 HA 0.06 0.14 0.58 -0.75 4.62 4.64 1ienA1 TRP 3 HB2 0.04 0.02 0.04 -0.04 3.23 3.29 1ienA1 TRP 3 HB3 0.17 0.09 0.09 -0.04 3.23 3.54 1ienA1 TRP 3 HD1 0.09 0.10 0.01 -0.04 7.22 7.38 1ienA1 TRP 3 HE1 0.05 0.03 0.02 -0.04 10.20 10.27 1ienA1 TRP 3 HE3 -0.02 0.03 -0.09 -0.04 7.59 7.47 1ienA1 TRP 3 HZ2 0.03 0.02 0.02 -0.04 7.44 7.47 1ienA1 TRP 3 HZ3 -0.01 0.03 -0.01 -0.04 7.13 7.09 1ienA1 TRP 3 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 1ienA1 ARG 4 H -0.30 0.40 -0.30 -0.55 8.46 7.70 1ienA1 ARG 4 HA 0.07 0.03 0.36 -0.75 4.34 4.05 1ienA1 ARG 4 HB2 -0.32 0.15 0.10 -0.04 1.90 1.79 1ienA1 ARG 4 HB3 -0.09 -0.06 0.02 -0.04 1.80 1.63 1ienA1 ARG 4 HG2 0.06 -0.06 0.03 -0.04 1.67 1.66 1ienA1 ARG 4 HG3 -0.10 -0.09 0.06 -0.04 1.67 1.51 1ienA1 ARG 4 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.03 1ienA1 ARG 4 HD3 -0.15 0.16 -0.01 -0.04 3.22 3.18 1ienA1 CYS 5 H -0.67 0.30 -0.41 -0.55 8.50 7.17 1ienA1 CYS 5 HA -0.19 -0.00 0.33 -0.75 4.58 3.97 1ienA1 CYS 5 HB2 -1.16 0.05 -0.00 -0.04 2.97 1.81 1ienA1 CYS 5 HB3 -0.68 0.03 -0.03 -0.04 2.97 2.26 1ienA1 CYS 6 H -0.10 0.10 -0.34 -0.55 8.50 7.61 1ienA1 CYS 6 HA 0.09 0.02 0.30 -0.75 4.58 4.23 1ienA1 CYS 6 HB2 0.25 -0.05 0.06 -0.04 2.97 3.18 1ienA1 CYS 6 HB3 0.17 0.16 0.06 -0.04 2.97 3.31 1ienA1 LEU 7 H 0.02 0.25 -0.57 -0.55 8.37 7.52 1ienA1 LEU 7 HA 0.03 0.04 0.51 -0.75 4.35 4.17 1ienA1 LEU 7 HB2 0.02 0.15 0.12 -0.04 1.64 1.89 1ienA1 LEU 7 HB3 0.02 -0.08 0.05 -0.04 1.64 1.59 1ienA1 LEU 7 HG 0.09 0.16 0.01 -0.04 1.64 1.86 1ienA1 LEU 7 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.90 1ienA1 LEU 7 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1ienA1 ILE 8 H -0.02 0.31 -0.07 -0.55 8.25 7.92 1ienA1 ILE 8 HA 0.00 0.10 0.59 -0.75 4.18 4.11 1ienA1 ILE 8 HB -0.02 -0.01 0.17 -0.04 1.89 2.00 1ienA1 ILE 8 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.43 1ienA1 ILE 8 HG13 -0.03 0.21 0.04 -0.04 1.21 1.39 1ienA1 ILE 8 HG23 0.01 -0.08 -0.02 -0.04 0.93 0.80 1ienA1 ILE 8 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.68 1ienA1 PRO 9 HA 0.02 0.21 0.25 -0.51 4.44 4.41 1ienA1 PRO 9 HB2 0.01 0.03 0.00 -0.04 2.28 2.29 1ienA1 PRO 9 HB3 0.01 0.11 0.09 -0.04 2.02 2.19 1ienA1 PRO 9 HG2 0.01 -0.02 0.15 -0.04 2.03 2.12 1ienA1 PRO 9 HG3 0.01 0.10 0.13 -0.04 2.03 2.22 1ienA1 PRO 9 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 1ienA1 PRO 9 HD3 0.01 0.27 0.31 -0.04 3.65 4.20 1ienA1 ALA 10 H 0.01 0.18 0.06 -0.55 8.40 8.11 1ienA1 ALA 10 HA 0.01 0.11 0.39 -0.75 4.34 4.10 1ienA1 ALA 10 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1ienA1 CYS 11 H 0.03 0.07 -0.66 -0.55 8.50 7.39 1ienA1 CYS 11 HA 0.11 0.13 0.57 -0.75 4.58 4.64 1ienA1 CYS 11 HB2 0.04 -0.06 -0.00 -0.04 2.97 2.92 1ienA1 CYS 11 HB3 0.03 0.32 0.08 -0.04 2.97 3.36 1ienA1 ARG 12 H 0.04 0.62 -0.05 -0.55 8.46 8.52 1ienA1 ARG 12 HA 0.12 0.00 0.07 -0.75 4.34 3.79 1ienA1 ARG 12 HB2 0.08 -0.10 0.03 -0.04 1.90 1.87 1ienA1 ARG 12 HB3 0.05 0.25 0.08 -0.04 1.80 2.13 1ienA1 ARG 12 HG2 0.03 0.13 -0.12 -0.04 1.67 1.68 1ienA1 ARG 12 HG3 0.03 0.00 0.15 -0.04 1.67 1.82 1ienA1 ARG 12 HD2 0.03 -0.05 -0.09 -0.04 3.22 3.06 1ienA1 ARG 12 HD3 0.03 -0.01 -0.63 -0.04 3.22 2.57 1ienA1 ARG 13 H 0.02 0.23 -0.71 -0.55 8.46 7.45 1ienA1 ARG 13 HA 0.01 0.05 0.42 -0.75 4.34 4.06 1ienA1 ARG 13 HB2 0.01 0.13 0.08 -0.04 1.90 2.07 1ienA1 ARG 13 HB3 -0.01 0.09 -0.01 -0.04 1.80 1.84 1ienA1 ARG 13 HG2 -0.02 -0.00 -0.16 -0.04 1.67 1.45 1ienA1 ARG 13 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 1ienA1 ARG 13 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1ienA1 ARG 13 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.17 1ienA1 ASN 14 H -0.06 0.27 -0.43 -0.55 8.53 7.77 1ienA1 ASN 14 HA -0.14 0.13 0.70 -0.75 4.76 4.69 1ienA1 ASN 14 HB2 -0.35 0.10 0.07 -0.04 2.88 2.66 1ienA1 ASN 14 HB3 -0.36 -0.05 0.11 -0.04 2.79 2.46 1ienA1 ASN 14 HD21 -0.04 -0.02 -0.03 -0.04 7.03 6.90 1ienA1 ASN 14 HD22 -0.08 -0.02 0.02 -0.04 7.74 7.61 1ienA1 HIS 15 H -0.01 0.13 -0.42 -0.55 8.41 7.57 1ienA1 HIS 15 HA 0.11 0.12 0.68 -0.75 4.63 4.78 1ienA1 HIS 15 HB2 0.09 0.06 -0.10 -0.04 3.26 3.27 1ienA1 HIS 15 HB3 0.17 -0.08 0.09 -0.04 3.20 3.35 1ienA1 HIS 15 HD2 0.08 -0.00 -0.06 -0.04 6.97 6.94 1ienA1 HIS 15 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.66 1ienA1 LYS 16 H 0.07 0.22 -0.19 -0.55 8.42 7.97 1ienA1 LYS 16 HA 0.11 0.09 0.49 -0.75 4.32 4.26 1ienA1 LYS 16 HB2 0.04 0.19 0.14 -0.04 1.87 2.21 1ienA1 LYS 16 HB3 0.05 -0.06 0.03 -0.04 1.79 1.77 1ienA1 LYS 16 HG2 0.05 0.04 0.05 -0.04 1.46 1.56 1ienA1 LYS 16 HG3 0.04 -0.01 0.01 -0.04 1.46 1.45 1ienA1 LYS 16 HD2 0.07 -0.09 0.09 -0.04 1.69 1.72 1ienA1 LYS 16 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 1ienA1 LYS 16 HE2 0.04 0.00 -0.09 -0.04 2.99 2.90 1ienA1 LYS 16 HE3 0.06 0.01 -0.48 -0.04 2.99 2.53 1ienA1 LYS 17 H 0.11 0.10 -0.19 -0.55 8.42 7.89 1ienA1 LYS 17 HA 0.07 0.11 0.31 -0.75 4.32 4.06 1ienA1 LYS 17 HB2 0.07 0.04 -0.01 -0.04 1.87 1.94 1ienA1 LYS 17 HB3 0.07 0.00 0.05 -0.04 1.79 1.87 1ienA1 LYS 17 HG2 0.17 -0.13 -0.08 -0.04 1.46 1.38 1ienA1 LYS 17 HG3 0.19 0.07 -0.24 -0.04 1.46 1.44 1ienA1 LYS 17 HD2 0.09 0.00 -0.05 -0.04 1.69 1.69 1ienA1 LYS 17 HD3 0.08 0.01 -0.01 -0.04 1.68 1.71 1ienA1 LYS 17 HE2 0.20 -0.02 -0.02 -0.04 2.99 3.11 1ienA1 LYS 17 HE3 0.11 -0.01 0.00 -0.04 2.99 3.06 1ienA1 PHE 18 H 0.30 0.17 -0.74 -0.55 8.34 7.52 1ienA1 PHE 18 HA 0.10 0.02 0.33 -0.75 4.62 4.32 1ienA1 PHE 18 HB2 0.18 -0.05 0.07 -0.04 3.15 3.30 1ienA1 PHE 18 HB3 0.13 0.08 -0.02 -0.04 3.06 3.22 1ienA1 PHE 18 HD2 0.11 -0.02 -0.10 -0.04 7.28 7.24 1ienA1 PHE 18 HE2 0.02 -0.10 -0.20 -0.04 7.38 7.06 1ienA1 PHE 18 HZ -0.01 -0.10 -0.09 -0.04 7.32 7.08 1ienA1 CYS 19 H 0.21 0.32 -0.56 -0.55 8.50 7.92 1ienA1 CYS 19 HA 0.06 0.14 0.56 -0.75 4.58 4.59 1ienA1 CYS 19 HB2 0.12 -0.03 0.05 -0.04 2.97 3.07 1ienA1 CYS 19 HB3 0.27 -0.05 -0.17 -0.04 2.97 2.99