============================================================================= 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 -4.363 -3.320 18.198 -99.200 -91.000 TRP 3 1.040 -3.916 -7.940 11.367 -99.200 -91.000 TRP6 3 1.020 -6.198 -8.396 11.070 -99.200 -91.000 HIS 15 0.900 0.115 -0.344 16.423 -99.200 -91.000 PHE 18 1.000 -0.559 -5.783 15.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA17 PHE 1 HA -0.13 -0.05 0.20 -0.75 4.62 3.89 1ienA17 PHE 1 HB2 -0.13 0.02 0.07 -0.04 3.15 3.07 1ienA17 PHE 1 HB3 -0.17 -0.09 0.14 -0.04 3.06 2.91 1ienA17 PHE 1 HD2 -0.21 -0.07 0.02 -0.04 7.28 6.98 1ienA17 PHE 1 HE2 -0.75 -0.03 -0.04 -0.04 7.38 6.52 1ienA17 PHE 1 HZ -0.98 -0.02 -0.05 -0.04 7.32 6.23 1ienA17 ASN 2 H -0.08 0.13 0.10 -0.55 8.53 8.13 1ienA17 ASN 2 HA -0.63 0.08 0.33 -0.75 4.76 3.79 1ienA17 ASN 2 HB2 -0.92 0.11 -0.04 -0.04 2.88 1.99 1ienA17 ASN 2 HB3 -2.86 -0.04 0.19 -0.04 2.79 0.04 1ienA17 ASN 2 HD21 -0.75 -0.00 0.04 -0.04 7.03 6.27 1ienA17 ASN 2 HD22 -0.25 0.03 0.01 -0.04 7.74 7.48 1ienA17 TRP 3 H -1.83 0.18 0.17 -0.55 7.97 5.95 1ienA17 TRP 3 HA -0.08 0.12 0.50 -0.75 4.62 4.40 1ienA17 TRP 3 HB2 -0.02 -0.01 0.11 -0.04 3.23 3.28 1ienA17 TRP 3 HB3 0.07 0.09 0.07 -0.04 3.23 3.42 1ienA17 TRP 3 HD1 -0.12 0.28 0.09 -0.04 7.22 7.43 1ienA17 TRP 3 HE1 -0.05 0.04 0.04 -0.04 10.20 10.18 1ienA17 TRP 3 HE3 -0.05 0.02 -0.15 -0.04 7.59 7.37 1ienA17 TRP 3 HZ2 -0.01 0.02 0.02 -0.04 7.44 7.44 1ienA17 TRP 3 HZ3 -0.02 0.02 -0.02 -0.04 7.13 7.07 1ienA17 TRP 3 HH2 -0.01 0.02 0.00 -0.04 7.19 7.16 1ienA17 ARG 4 H -0.34 0.50 -0.46 -0.55 8.46 7.61 1ienA17 ARG 4 HA 0.11 0.05 0.41 -0.75 4.34 4.16 1ienA17 ARG 4 HB2 -0.17 0.13 0.11 -0.04 1.90 1.92 1ienA17 ARG 4 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 1ienA17 ARG 4 HG2 0.07 -0.06 0.02 -0.04 1.67 1.66 1ienA17 ARG 4 HG3 -0.14 -0.10 0.04 -0.04 1.67 1.44 1ienA17 ARG 4 HD2 -0.09 0.09 0.02 -0.04 3.22 3.20 1ienA17 ARG 4 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.09 1ienA17 CYS 5 H -0.37 0.31 -0.29 -0.55 8.50 7.60 1ienA17 CYS 5 HA 0.01 0.03 0.35 -0.75 4.58 4.22 1ienA17 CYS 5 HB2 -0.44 0.13 -0.01 -0.04 2.97 2.61 1ienA17 CYS 5 HB3 0.11 0.00 -0.20 -0.04 2.97 2.84 1ienA17 CYS 6 H 0.01 0.31 -0.84 -0.55 8.50 7.43 1ienA17 CYS 6 HA 0.11 -0.06 0.32 -0.75 4.58 4.19 1ienA17 CYS 6 HB2 0.14 -0.11 0.08 -0.04 2.97 3.04 1ienA17 CYS 6 HB3 0.10 0.14 0.04 -0.04 2.97 3.21 1ienA17 LEU 7 H 0.05 0.35 -0.41 -0.55 8.37 7.81 1ienA17 LEU 7 HA 0.03 0.07 0.49 -0.75 4.35 4.19 1ienA17 LEU 7 HB2 0.03 0.08 0.10 -0.04 1.64 1.81 1ienA17 LEU 7 HB3 0.03 -0.05 0.04 -0.04 1.64 1.62 1ienA17 LEU 7 HG 0.05 0.03 0.07 -0.04 1.64 1.75 1ienA17 LEU 7 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 1ienA17 LEU 7 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1ienA17 ILE 8 H 0.04 0.11 -0.17 -0.55 8.25 7.68 1ienA17 ILE 8 HA 0.03 0.14 0.59 -0.75 4.18 4.19 1ienA17 ILE 8 HB 0.05 0.01 0.17 -0.04 1.89 2.08 1ienA17 ILE 8 HG12 0.03 -0.00 0.01 -0.04 1.49 1.49 1ienA17 ILE 8 HG13 0.03 0.04 0.01 -0.04 1.21 1.25 1ienA17 ILE 8 HG23 0.03 -0.07 -0.03 -0.04 0.93 0.81 1ienA17 ILE 8 HD13 0.03 -0.03 -0.05 -0.04 0.88 0.78 1ienA17 PRO 9 HA 0.03 0.20 0.24 -0.51 4.44 4.40 1ienA17 PRO 9 HB2 0.01 0.04 0.00 -0.04 2.28 2.30 1ienA17 PRO 9 HB3 0.02 0.11 0.09 -0.04 2.02 2.20 1ienA17 PRO 9 HG2 0.01 -0.01 0.14 -0.04 2.03 2.14 1ienA17 PRO 9 HG3 0.01 0.11 0.13 -0.04 2.03 2.23 1ienA17 PRO 9 HD2 0.02 0.02 0.23 -0.04 3.68 3.91 1ienA17 PRO 9 HD3 0.02 0.27 0.32 -0.04 3.65 4.22 1ienA17 ALA 10 H 0.02 0.18 0.06 -0.55 8.40 8.10 1ienA17 ALA 10 HA 0.00 0.13 0.42 -0.75 4.34 4.14 1ienA17 ALA 10 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 1ienA17 CYS 11 H 0.03 0.06 -0.62 -0.55 8.50 7.42 1ienA17 CYS 11 HA -0.04 0.15 0.63 -0.75 4.58 4.57 1ienA17 CYS 11 HB2 0.07 -0.05 0.02 -0.04 2.97 2.96 1ienA17 CYS 11 HB3 0.11 0.29 0.09 -0.04 2.97 3.41 1ienA17 ARG 12 H 0.07 0.62 0.02 -0.55 8.46 8.61 1ienA17 ARG 12 HA 0.22 -0.14 0.36 -0.75 4.34 4.03 1ienA17 ARG 12 HB2 0.10 -0.13 0.14 -0.04 1.90 1.96 1ienA17 ARG 12 HB3 0.10 0.20 0.17 -0.04 1.80 2.22 1ienA17 ARG 12 HG2 0.05 0.11 -0.10 -0.04 1.67 1.68 1ienA17 ARG 12 HG3 0.05 -0.01 0.19 -0.04 1.67 1.85 1ienA17 ARG 12 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 1ienA17 ARG 12 HD3 0.04 0.02 -0.59 -0.04 3.22 2.65 1ienA17 ARG 13 H 0.01 0.19 -0.73 -0.55 8.46 7.37 1ienA17 ARG 13 HA 0.02 0.06 0.36 -0.75 4.34 4.03 1ienA17 ARG 13 HB2 0.00 0.15 0.09 -0.04 1.90 2.11 1ienA17 ARG 13 HB3 -0.02 0.08 -0.02 -0.04 1.80 1.80 1ienA17 ARG 13 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 1ienA17 ARG 13 HG3 -0.01 0.02 -0.14 -0.04 1.67 1.50 1ienA17 ARG 13 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1ienA17 ARG 13 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 1ienA17 ASN 14 H -0.10 0.21 -0.36 -0.55 8.53 7.74 1ienA17 ASN 14 HA -0.06 0.07 0.43 -0.75 4.76 4.45 1ienA17 ASN 14 HB2 -0.43 0.09 0.09 -0.04 2.88 2.59 1ienA17 ASN 14 HB3 -0.17 -0.05 0.06 -0.04 2.79 2.59 1ienA17 ASN 14 HD21 -0.05 0.02 -0.02 -0.04 7.03 6.93 1ienA17 ASN 14 HD22 -0.05 -0.02 -0.00 -0.04 7.74 7.63 1ienA17 HIS 15 H -0.10 0.15 -0.39 -0.55 8.41 7.53 1ienA17 HIS 15 HA 0.12 0.15 0.68 -0.75 4.63 4.82 1ienA17 HIS 15 HB2 0.10 -0.04 0.18 -0.04 3.26 3.46 1ienA17 HIS 15 HB3 0.22 -0.28 0.09 -0.04 3.20 3.19 1ienA17 HIS 15 HD2 0.03 -0.06 -0.45 -0.04 6.97 6.45 1ienA17 HIS 15 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.65 1ienA17 LYS 16 H 0.21 0.17 0.19 -0.55 8.42 8.43 1ienA17 LYS 16 HA 0.10 0.03 0.37 -0.75 4.32 4.05 1ienA17 LYS 16 HB2 0.06 0.16 -0.18 -0.04 1.87 1.87 1ienA17 LYS 16 HB3 0.07 0.19 0.02 -0.04 1.79 2.03 1ienA17 LYS 16 HG2 0.05 -0.03 0.08 -0.04 1.46 1.52 1ienA17 LYS 16 HG3 0.05 -0.04 0.11 -0.04 1.46 1.53 1ienA17 LYS 16 HD2 0.04 0.04 -0.02 -0.04 1.69 1.70 1ienA17 LYS 16 HD3 0.03 -0.06 0.01 -0.04 1.68 1.62 1ienA17 LYS 16 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1ienA17 LYS 16 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 1ienA17 LYS 17 H 0.20 -0.19 -0.97 -0.55 8.42 6.90 1ienA17 LYS 17 HA 0.08 0.20 0.67 -0.75 4.32 4.51 1ienA17 LYS 17 HB2 0.06 -0.01 0.03 -0.04 1.87 1.91 1ienA17 LYS 17 HB3 0.07 0.07 -0.15 -0.04 1.79 1.74 1ienA17 LYS 17 HG2 0.15 0.22 -0.01 -0.04 1.46 1.78 1ienA17 LYS 17 HG3 0.13 -0.04 -0.23 -0.04 1.46 1.27 1ienA17 LYS 17 HD2 0.07 0.03 -0.03 -0.04 1.69 1.72 1ienA17 LYS 17 HD3 0.10 -0.00 -0.01 -0.04 1.68 1.72 1ienA17 LYS 17 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.91 1ienA17 LYS 17 HE3 0.04 0.00 -0.03 -0.04 2.99 2.96 1ienA17 PHE 18 H 0.29 -0.13 -0.04 -0.55 8.34 7.91 1ienA17 PHE 18 HA 0.07 0.13 0.39 -0.75 4.62 4.46 1ienA17 PHE 18 HB2 0.01 0.02 0.09 -0.04 3.15 3.24 1ienA17 PHE 18 HB3 -0.15 -0.06 -0.05 -0.04 3.06 2.76 1ienA17 PHE 18 HD2 -0.04 -0.04 -0.15 -0.04 7.28 7.01 1ienA17 PHE 18 HE2 -0.22 -0.11 -0.21 -0.04 7.38 6.80 1ienA17 PHE 18 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.25 1ienA17 CYS 19 H 0.22 -0.11 -0.51 -0.55 8.50 7.55 1ienA17 CYS 19 HA 0.23 0.03 0.11 -0.75 4.58 4.20 1ienA17 CYS 19 HB2 0.09 0.06 -0.20 -0.04 2.97 2.87 1ienA17 CYS 19 HB3 0.05 0.06 -0.03 -0.04 2.97 3.01