============================================================================= 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 -3.431 -3.501 17.780 -99.200 -91.000 TRP 3 1.040 -5.758 -7.670 11.192 -99.200 -91.000 TRP6 3 1.020 -8.078 -7.717 11.539 -99.200 -91.000 HIS 15 0.900 0.239 -0.801 17.386 -99.200 -91.000 PHE 18 1.000 -0.161 -6.055 15.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA16 PHE 1 HA -0.17 -0.05 0.18 -0.75 4.62 3.82 1ienA16 PHE 1 HB2 -0.19 0.03 0.06 -0.04 3.15 3.01 1ienA16 PHE 1 HB3 -0.22 -0.06 0.14 -0.04 3.06 2.88 1ienA16 PHE 1 HD2 -0.32 -0.07 0.02 -0.04 7.28 6.87 1ienA16 PHE 1 HE2 -1.17 -0.02 -0.05 -0.04 7.38 6.10 1ienA16 PHE 1 HZ -1.45 -0.02 -0.05 -0.04 7.32 5.77 1ienA16 ASN 2 H -0.23 0.12 0.10 -0.55 8.53 7.97 1ienA16 ASN 2 HA -0.84 0.08 0.33 -0.75 4.76 3.58 1ienA16 ASN 2 HB2 -0.93 0.13 0.02 -0.04 2.88 2.06 1ienA16 ASN 2 HB3 -2.89 -0.04 0.20 -0.04 2.79 0.02 1ienA16 ASN 2 HD21 -0.28 0.03 -0.00 -0.04 7.03 6.74 1ienA16 ASN 2 HD22 -0.77 -0.00 0.04 -0.04 7.74 6.96 1ienA16 TRP 3 H -1.86 0.18 0.19 -0.55 7.97 5.93 1ienA16 TRP 3 HA -0.09 0.16 0.59 -0.75 4.62 4.52 1ienA16 TRP 3 HB2 -0.05 0.03 0.07 -0.04 3.23 3.24 1ienA16 TRP 3 HB3 -0.04 0.09 0.11 -0.04 3.23 3.35 1ienA16 TRP 3 HD1 -0.09 0.09 0.00 -0.04 7.22 7.19 1ienA16 TRP 3 HE1 -0.03 0.03 0.02 -0.04 10.20 10.18 1ienA16 TRP 3 HE3 -0.06 0.03 -0.10 -0.04 7.59 7.42 1ienA16 TRP 3 HZ2 -0.01 0.02 0.02 -0.04 7.44 7.43 1ienA16 TRP 3 HZ3 -0.03 0.03 -0.01 -0.04 7.13 7.07 1ienA16 TRP 3 HH2 -0.02 0.02 0.01 -0.04 7.19 7.16 1ienA16 ARG 4 H -0.28 0.42 -0.33 -0.55 8.46 7.72 1ienA16 ARG 4 HA 0.13 0.06 0.41 -0.75 4.34 4.18 1ienA16 ARG 4 HB2 -0.04 0.03 0.13 -0.04 1.90 1.97 1ienA16 ARG 4 HB3 -0.11 0.09 0.09 -0.04 1.80 1.83 1ienA16 ARG 4 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 1ienA16 ARG 4 HG3 0.02 -0.06 -0.12 -0.04 1.67 1.46 1ienA16 ARG 4 HD2 0.08 -0.03 0.08 -0.04 3.22 3.31 1ienA16 ARG 4 HD3 0.08 0.01 0.02 -0.04 3.22 3.29 1ienA16 CYS 5 H -0.28 0.32 -0.33 -0.55 8.50 7.67 1ienA16 CYS 5 HA 0.02 0.01 0.35 -0.75 4.58 4.20 1ienA16 CYS 5 HB2 -0.37 0.14 -0.05 -0.04 2.97 2.65 1ienA16 CYS 5 HB3 0.04 0.02 -0.25 -0.04 2.97 2.74 1ienA16 CYS 6 H 0.03 0.18 -0.67 -0.55 8.50 7.49 1ienA16 CYS 6 HA 0.12 0.04 0.37 -0.75 4.58 4.35 1ienA16 CYS 6 HB2 0.17 -0.08 0.08 -0.04 2.97 3.10 1ienA16 CYS 6 HB3 0.13 0.16 0.05 -0.04 2.97 3.26 1ienA16 LEU 7 H 0.06 0.24 -0.48 -0.55 8.37 7.65 1ienA16 LEU 7 HA 0.04 0.08 0.55 -0.75 4.35 4.27 1ienA16 LEU 7 HB2 0.05 0.16 0.11 -0.04 1.64 1.91 1ienA16 LEU 7 HB3 0.04 -0.07 0.07 -0.04 1.64 1.63 1ienA16 LEU 7 HG 0.09 0.13 0.07 -0.04 1.64 1.88 1ienA16 LEU 7 HD13 0.06 -0.03 0.02 -0.04 0.93 0.94 1ienA16 LEU 7 HD23 0.03 -0.00 -0.07 -0.04 0.89 0.80 1ienA16 ILE 8 H 0.05 0.09 -0.23 -0.55 8.25 7.61 1ienA16 ILE 8 HA 0.03 0.13 0.57 -0.75 4.18 4.16 1ienA16 ILE 8 HB 0.06 -0.04 0.13 -0.04 1.89 2.00 1ienA16 ILE 8 HG12 0.03 0.23 -0.03 -0.04 1.49 1.67 1ienA16 ILE 8 HG13 0.03 -0.03 -0.06 -0.04 1.21 1.11 1ienA16 ILE 8 HG23 0.04 -0.07 -0.02 -0.04 0.93 0.84 1ienA16 ILE 8 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 1ienA16 PRO 9 HA 0.04 0.21 0.48 -0.51 4.44 4.66 1ienA16 PRO 9 HB2 0.03 0.04 0.00 -0.04 2.28 2.30 1ienA16 PRO 9 HB3 0.03 0.11 0.09 -0.04 2.02 2.20 1ienA16 PRO 9 HG2 0.02 -0.01 0.14 -0.04 2.03 2.14 1ienA16 PRO 9 HG3 0.02 0.10 0.11 -0.04 2.03 2.23 1ienA16 PRO 9 HD2 0.03 0.03 0.25 -0.04 3.68 3.95 1ienA16 PRO 9 HD3 0.03 0.31 0.30 -0.04 3.65 4.24 1ienA16 ALA 10 H 0.04 0.19 0.04 -0.55 8.40 8.12 1ienA16 ALA 10 HA 0.03 0.13 0.43 -0.75 4.34 4.18 1ienA16 ALA 10 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 1ienA16 CYS 11 H 0.07 0.04 -0.80 -0.55 8.50 7.26 1ienA16 CYS 11 HA 0.13 0.19 0.83 -0.75 4.58 4.97 1ienA16 CYS 11 HB2 0.08 -0.04 -0.08 -0.04 2.97 2.89 1ienA16 CYS 11 HB3 0.11 0.21 0.04 -0.04 2.97 3.29 1ienA16 ARG 12 H 0.09 0.41 -0.02 -0.55 8.46 8.39 1ienA16 ARG 12 HA 0.17 -0.04 0.16 -0.75 4.34 3.88 1ienA16 ARG 12 HB2 0.09 -0.07 0.05 -0.04 1.90 1.93 1ienA16 ARG 12 HB3 0.08 0.26 0.13 -0.04 1.80 2.24 1ienA16 ARG 12 HG2 0.05 0.02 -0.06 -0.04 1.67 1.65 1ienA16 ARG 12 HG3 0.06 -0.11 0.22 -0.04 1.67 1.80 1ienA16 ARG 12 HD2 0.06 -0.04 -0.62 -0.04 3.22 2.57 1ienA16 ARG 12 HD3 0.05 0.00 -0.10 -0.04 3.22 3.13 1ienA16 ARG 13 H 0.07 0.19 -0.58 -0.55 8.46 7.59 1ienA16 ARG 13 HA 0.04 0.08 0.37 -0.75 4.34 4.08 1ienA16 ARG 13 HB2 0.02 -0.01 -0.01 -0.04 1.90 1.85 1ienA16 ARG 13 HB3 0.03 0.10 0.05 -0.04 1.80 1.94 1ienA16 ARG 13 HG2 0.05 -0.12 -0.46 -0.04 1.67 1.10 1ienA16 ARG 13 HG3 0.02 0.01 -0.19 -0.04 1.67 1.47 1ienA16 ARG 13 HD2 0.03 0.03 0.01 -0.04 3.22 3.24 1ienA16 ARG 13 HD3 0.02 0.11 0.02 -0.04 3.22 3.33 1ienA16 ASN 14 H 0.05 0.26 -0.38 -0.55 8.53 7.92 1ienA16 ASN 14 HA -0.08 0.11 0.60 -0.75 4.76 4.64 1ienA16 ASN 14 HB2 -0.05 -0.00 0.06 -0.04 2.88 2.84 1ienA16 ASN 14 HB3 -0.06 0.12 0.09 -0.04 2.79 2.90 1ienA16 ASN 14 HD21 -0.09 0.01 0.05 -0.04 7.03 6.95 1ienA16 ASN 14 HD22 -0.14 -0.02 0.03 -0.04 7.74 7.57 1ienA16 HIS 15 H 0.12 0.40 -0.24 -0.55 8.41 8.15 1ienA16 HIS 15 HA 0.14 0.10 0.73 -0.75 4.63 4.84 1ienA16 HIS 15 HB2 0.15 0.08 -0.13 -0.04 3.26 3.32 1ienA16 HIS 15 HB3 0.24 -0.05 0.04 -0.04 3.20 3.38 1ienA16 HIS 15 HD2 0.08 0.12 -0.05 -0.04 6.97 7.08 1ienA16 HIS 15 HE1 -0.42 -0.00 -0.05 -0.04 7.75 7.24 1ienA16 LYS 16 H 0.08 0.21 -0.58 -0.55 8.42 7.57 1ienA16 LYS 16 HA 0.11 0.10 0.46 -0.75 4.32 4.24 1ienA16 LYS 16 HB2 0.05 -0.02 0.03 -0.04 1.87 1.89 1ienA16 LYS 16 HB3 0.06 0.15 0.13 -0.04 1.79 2.09 1ienA16 LYS 16 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 1ienA16 LYS 16 HG3 0.05 -0.03 -0.12 -0.04 1.46 1.32 1ienA16 LYS 16 HD2 0.02 0.18 0.09 -0.04 1.69 1.94 1ienA16 LYS 16 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1ienA16 LYS 16 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.90 1ienA16 LYS 16 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1ienA16 LYS 17 H 0.10 0.11 -0.18 -0.55 8.42 7.90 1ienA16 LYS 17 HA 0.07 0.20 0.56 -0.75 4.32 4.39 1ienA16 LYS 17 HB2 0.10 -0.02 0.02 -0.04 1.87 1.92 1ienA16 LYS 17 HB3 0.07 0.03 -0.01 -0.04 1.79 1.84 1ienA16 LYS 17 HG2 0.05 -0.03 0.01 -0.04 1.46 1.45 1ienA16 LYS 17 HG3 0.04 0.01 0.00 -0.04 1.46 1.47 1ienA16 LYS 17 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 1ienA16 LYS 17 HD3 0.04 0.04 -0.12 -0.04 1.68 1.61 1ienA16 LYS 17 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ienA16 LYS 17 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1ienA16 PHE 18 H 0.28 -0.02 -0.33 -0.55 8.34 7.71 1ienA16 PHE 18 HA 0.11 0.04 0.34 -0.75 4.62 4.35 1ienA16 PHE 18 HB2 0.24 -0.04 0.08 -0.04 3.15 3.38 1ienA16 PHE 18 HB3 0.25 0.15 0.01 -0.04 3.06 3.44 1ienA16 PHE 18 HD2 0.11 0.01 -0.12 -0.04 7.28 7.23 1ienA16 PHE 18 HE2 -0.11 -0.03 -0.15 -0.04 7.38 7.05 1ienA16 PHE 18 HZ 0.01 -0.06 -0.04 -0.04 7.32 7.19 1ienA16 CYS 19 H 0.22 0.08 -0.90 -0.55 8.50 7.36 1ienA16 CYS 19 HA 0.04 0.07 0.19 -0.75 4.58 4.12 1ienA16 CYS 19 HB2 0.15 0.10 -0.21 -0.04 2.97 2.97 1ienA16 CYS 19 HB3 0.23 0.01 -0.09 -0.04 2.97 3.09