============================================================================= 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 -3.187 -3.239 17.489 -99.200 -91.000 TRP 3 1.040 -5.408 -7.299 10.546 -99.200 -91.000 TRP6 3 1.020 -7.634 -7.772 11.111 -99.200 -91.000 HIS 15 0.900 -0.359 -0.662 14.497 -99.200 -91.000 PHE 18 1.000 -0.345 -6.277 14.857 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA11 PHE 1 HA -0.15 -0.05 0.17 -0.75 4.62 3.84 1ienA11 PHE 1 HB2 -0.19 0.03 0.06 -0.04 3.15 3.00 1ienA11 PHE 1 HB3 -0.25 -0.08 0.14 -0.04 3.06 2.83 1ienA11 PHE 1 HD2 -0.38 -0.08 0.02 -0.04 7.28 6.80 1ienA11 PHE 1 HE2 -1.38 -0.01 -0.07 -0.04 7.38 5.88 1ienA11 PHE 1 HZ -1.49 0.02 -0.08 -0.04 7.32 5.72 1ienA11 ASN 2 H -0.13 0.12 0.09 -0.55 8.53 8.06 1ienA11 ASN 2 HA -0.64 0.09 0.33 -0.75 4.76 3.79 1ienA11 ASN 2 HB2 -0.95 0.12 -0.00 -0.04 2.88 2.01 1ienA11 ASN 2 HB3 -2.95 -0.04 0.20 -0.04 2.79 -0.03 1ienA11 ASN 2 HD21 -0.74 -0.00 0.04 -0.04 7.03 6.28 1ienA11 ASN 2 HD22 -0.24 0.03 0.00 -0.04 7.74 7.49 1ienA11 TRP 3 H -1.81 0.17 0.20 -0.55 7.97 5.99 1ienA11 TRP 3 HA -0.06 0.16 0.61 -0.75 4.62 4.58 1ienA11 TRP 3 HB2 -0.02 0.03 0.04 -0.04 3.23 3.24 1ienA11 TRP 3 HB3 0.01 0.08 0.11 -0.04 3.23 3.38 1ienA11 TRP 3 HD1 -0.06 0.10 0.01 -0.04 7.22 7.24 1ienA11 TRP 3 HE1 -0.03 0.03 0.02 -0.04 10.20 10.18 1ienA11 TRP 3 HE3 -0.03 0.04 -0.08 -0.04 7.59 7.48 1ienA11 TRP 3 HZ2 0.00 0.02 0.02 -0.04 7.44 7.44 1ienA11 TRP 3 HZ3 -0.01 0.03 -0.00 -0.04 7.13 7.10 1ienA11 TRP 3 HH2 0.00 0.02 0.01 -0.04 7.19 7.17 1ienA11 ARG 4 H -0.20 0.40 -0.19 -0.55 8.46 7.92 1ienA11 ARG 4 HA 0.15 0.05 0.41 -0.75 4.34 4.20 1ienA11 ARG 4 HB2 -0.09 0.18 0.10 -0.04 1.90 2.05 1ienA11 ARG 4 HB3 0.03 -0.04 0.03 -0.04 1.80 1.77 1ienA11 ARG 4 HG2 -0.04 -0.06 0.07 -0.04 1.67 1.60 1ienA11 ARG 4 HG3 0.01 0.03 0.01 -0.04 1.67 1.67 1ienA11 ARG 4 HD2 0.12 0.01 0.02 -0.04 3.22 3.33 1ienA11 ARG 4 HD3 0.30 -0.04 -0.02 -0.04 3.22 3.41 1ienA11 CYS 5 H -0.28 0.32 -0.37 -0.55 8.50 7.62 1ienA11 CYS 5 HA 0.06 0.08 0.42 -0.75 4.58 4.38 1ienA11 CYS 5 HB2 -0.31 0.07 -0.04 -0.04 2.97 2.64 1ienA11 CYS 5 HB3 0.06 0.08 -0.21 -0.04 2.97 2.87 1ienA11 CYS 6 H 0.05 0.06 -0.62 -0.55 8.50 7.45 1ienA11 CYS 6 HA 0.18 0.06 0.38 -0.75 4.58 4.45 1ienA11 CYS 6 HB2 0.30 -0.05 0.09 -0.04 2.97 3.26 1ienA11 CYS 6 HB3 0.21 0.16 0.07 -0.04 2.97 3.38 1ienA11 LEU 7 H 0.09 0.21 -0.68 -0.55 8.37 7.45 1ienA11 LEU 7 HA 0.05 0.06 0.46 -0.75 4.35 4.17 1ienA11 LEU 7 HB2 0.06 0.18 0.05 -0.04 1.64 1.89 1ienA11 LEU 7 HB3 0.04 -0.08 0.08 -0.04 1.64 1.65 1ienA11 LEU 7 HG 0.11 0.21 0.08 -0.04 1.64 2.00 1ienA11 LEU 7 HD13 0.07 -0.02 0.03 -0.04 0.93 0.97 1ienA11 LEU 7 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1ienA11 ILE 8 H 0.07 0.25 -0.56 -0.55 8.25 7.46 1ienA11 ILE 8 HA 0.03 0.15 0.68 -0.75 4.18 4.29 1ienA11 ILE 8 HB 0.07 -0.05 0.09 -0.04 1.89 1.96 1ienA11 ILE 8 HG12 0.06 0.05 0.14 -0.04 1.49 1.71 1ienA11 ILE 8 HG13 0.06 -0.04 0.02 -0.04 1.21 1.21 1ienA11 ILE 8 HG23 0.04 -0.07 0.02 -0.04 0.93 0.87 1ienA11 ILE 8 HD13 0.04 0.01 -0.10 -0.04 0.88 0.78 1ienA11 PRO 9 HA 0.00 0.20 0.63 -0.51 4.44 4.77 1ienA11 PRO 9 HB2 0.01 0.04 0.01 -0.04 2.28 2.29 1ienA11 PRO 9 HB3 0.01 0.10 0.10 -0.04 2.02 2.18 1ienA11 PRO 9 HG2 0.01 -0.01 0.14 -0.04 2.03 2.13 1ienA11 PRO 9 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1ienA11 PRO 9 HD2 0.02 0.05 0.27 -0.04 3.68 3.98 1ienA11 PRO 9 HD3 0.02 0.32 0.26 -0.04 3.65 4.20 1ienA11 ALA 10 H 0.02 0.19 0.05 -0.55 8.40 8.11 1ienA11 ALA 10 HA 0.01 0.11 0.38 -0.75 4.34 4.08 1ienA11 ALA 10 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1ienA11 CYS 11 H 0.03 0.01 -0.96 -0.55 8.50 7.03 1ienA11 CYS 11 HA 0.08 0.17 0.82 -0.75 4.58 4.89 1ienA11 CYS 11 HB2 0.11 -0.06 -0.11 -0.04 2.97 2.87 1ienA11 CYS 11 HB3 0.17 0.37 0.03 -0.04 2.97 3.49 1ienA11 ARG 12 H -0.02 0.40 -0.01 -0.55 8.46 8.28 1ienA11 ARG 12 HA -0.65 0.02 0.20 -0.75 4.34 3.16 1ienA11 ARG 12 HB2 -0.05 0.03 0.07 -0.04 1.90 1.91 1ienA11 ARG 12 HB3 -0.01 0.28 0.22 -0.04 1.80 2.25 1ienA11 ARG 12 HG2 -0.03 -0.07 0.28 -0.04 1.67 1.82 1ienA11 ARG 12 HG3 -0.05 -0.03 -0.17 -0.04 1.67 1.38 1ienA11 ARG 12 HD2 -0.01 -0.11 0.02 -0.04 3.22 3.09 1ienA11 ARG 12 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1ienA11 ARG 13 H -0.08 0.22 -0.42 -0.55 8.46 7.63 1ienA11 ARG 13 HA -0.05 0.07 0.37 -0.75 4.34 3.97 1ienA11 ARG 13 HB2 -0.02 0.06 0.07 -0.04 1.90 1.96 1ienA11 ARG 13 HB3 -0.02 0.00 -0.04 -0.04 1.80 1.70 1ienA11 ARG 13 HG2 -0.01 -0.01 -0.05 -0.04 1.67 1.56 1ienA11 ARG 13 HG3 -0.01 0.00 -0.24 -0.04 1.67 1.39 1ienA11 ARG 13 HD2 -0.01 -0.00 0.08 -0.04 3.22 3.25 1ienA11 ARG 13 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 1ienA11 ASN 14 H -0.05 0.15 -0.38 -0.55 8.53 7.70 1ienA11 ASN 14 HA 0.01 0.01 0.36 -0.75 4.76 4.39 1ienA11 ASN 14 HB2 0.03 0.01 0.11 -0.04 2.88 2.99 1ienA11 ASN 14 HB3 0.11 0.16 0.09 -0.04 2.79 3.10 1ienA11 ASN 14 HD21 0.02 -0.00 0.05 -0.04 7.03 7.05 1ienA11 ASN 14 HD22 0.01 -0.03 0.03 -0.04 7.74 7.70 1ienA11 HIS 15 H -0.26 0.41 -0.54 -0.55 8.41 7.47 1ienA11 HIS 15 HA 0.09 0.10 0.77 -0.75 4.63 4.84 1ienA11 HIS 15 HB2 0.20 -0.11 0.13 -0.04 3.26 3.44 1ienA11 HIS 15 HB3 0.07 0.02 -0.12 -0.04 3.20 3.12 1ienA11 HIS 15 HD2 0.19 -0.03 -0.18 -0.04 6.97 6.91 1ienA11 HIS 15 HE1 0.08 -0.08 -0.23 -0.04 7.75 7.48 1ienA11 LYS 16 H 0.01 0.35 -0.28 -0.55 8.42 7.94 1ienA11 LYS 16 HA -0.01 0.40 0.41 -0.75 4.32 4.37 1ienA11 LYS 16 HB2 -0.01 0.11 0.21 -0.04 1.87 2.14 1ienA11 LYS 16 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 1ienA11 LYS 16 HG2 0.01 -0.05 0.00 -0.04 1.46 1.39 1ienA11 LYS 16 HG3 0.03 -0.05 -0.09 -0.04 1.46 1.31 1ienA11 LYS 16 HD2 0.01 0.15 0.08 -0.04 1.69 1.89 1ienA11 LYS 16 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1ienA11 LYS 16 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1ienA11 LYS 16 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1ienA11 LYS 17 H 0.12 0.04 -0.45 -0.55 8.42 7.58 1ienA11 LYS 17 HA 0.07 0.14 0.57 -0.75 4.32 4.35 1ienA11 LYS 17 HB2 0.07 0.00 0.03 -0.04 1.87 1.94 1ienA11 LYS 17 HB3 0.12 -0.04 0.04 -0.04 1.79 1.88 1ienA11 LYS 17 HG2 0.07 -0.02 -0.04 -0.04 1.46 1.43 1ienA11 LYS 17 HG3 0.08 0.03 -0.21 -0.04 1.46 1.31 1ienA11 LYS 17 HD2 0.04 -0.01 0.00 -0.04 1.69 1.69 1ienA11 LYS 17 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 1ienA11 LYS 17 HE2 0.04 0.06 0.14 -0.04 2.99 3.19 1ienA11 LYS 17 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1ienA11 PHE 18 H 0.33 0.06 -0.14 -0.55 8.34 8.03 1ienA11 PHE 18 HA 0.10 -0.00 0.36 -0.75 4.62 4.33 1ienA11 PHE 18 HB2 0.18 -0.09 0.12 -0.04 3.15 3.31 1ienA11 PHE 18 HB3 0.37 0.21 0.06 -0.04 3.06 3.66 1ienA11 PHE 18 HD2 0.03 0.02 -0.15 -0.04 7.28 7.14 1ienA11 PHE 18 HE2 -0.21 -0.06 -0.17 -0.04 7.38 6.90 1ienA11 PHE 18 HZ -0.12 -0.08 0.00 -0.04 7.32 7.09 1ienA11 CYS 19 H 0.31 0.29 -0.75 -0.55 8.50 7.81 1ienA11 CYS 19 HA 0.11 0.08 0.16 -0.75 4.58 4.17 1ienA11 CYS 19 HB2 0.33 0.11 -0.27 -0.04 2.97 3.10 1ienA11 CYS 19 HB3 0.42 -0.03 -0.11 -0.04 2.97 3.21