============================================================================= 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 -4.606 -3.726 18.328 -99.200 -91.000 TRP 3 1.040 -4.824 -7.808 11.009 -99.200 -91.000 TRP6 3 1.020 -7.154 -8.065 10.932 -99.200 -91.000 HIS 15 0.900 -0.110 -0.125 17.171 -99.200 -91.000 PHE 18 1.000 -0.123 -4.919 15.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA13 PHE 1 HA -0.06 -0.04 0.19 -0.75 4.62 3.96 1ienA13 PHE 1 HB2 -0.06 0.02 0.07 -0.04 3.15 3.14 1ienA13 PHE 1 HB3 -0.10 -0.08 0.15 -0.04 3.06 2.98 1ienA13 PHE 1 HD2 -0.06 -0.06 0.02 -0.04 7.28 7.14 1ienA13 PHE 1 HE2 -0.10 -0.03 -0.03 -0.04 7.38 7.17 1ienA13 PHE 1 HZ -0.96 0.00 -0.05 -0.04 7.32 6.27 1ienA13 ASN 2 H -0.25 0.11 0.10 -0.55 8.53 7.95 1ienA13 ASN 2 HA -0.90 0.07 0.34 -0.75 4.76 3.52 1ienA13 ASN 2 HB2 -1.01 0.17 0.04 -0.04 2.88 2.03 1ienA13 ASN 2 HB3 -3.14 -0.08 0.20 -0.04 2.79 -0.27 1ienA13 ASN 2 HD21 -0.86 -0.01 0.04 -0.04 7.03 6.16 1ienA13 ASN 2 HD22 -0.30 0.02 -0.00 -0.04 7.74 7.42 1ienA13 TRP 3 H -2.08 0.17 0.18 -0.55 7.97 5.69 1ienA13 TRP 3 HA 0.01 0.14 0.46 -0.75 4.62 4.47 1ienA13 TRP 3 HB2 -0.05 0.02 0.09 -0.04 3.23 3.25 1ienA13 TRP 3 HB3 -0.07 0.06 0.13 -0.04 3.23 3.31 1ienA13 TRP 3 HD1 -0.19 0.11 0.05 -0.04 7.22 7.14 1ienA13 TRP 3 HE1 -0.10 0.03 0.04 -0.04 10.20 10.13 1ienA13 TRP 3 HE3 -0.05 0.03 -0.11 -0.04 7.59 7.42 1ienA13 TRP 3 HZ2 -0.04 0.02 0.02 -0.04 7.44 7.40 1ienA13 TRP 3 HZ3 -0.03 0.03 -0.01 -0.04 7.13 7.08 1ienA13 TRP 3 HH2 -0.02 0.02 0.00 -0.04 7.19 7.14 1ienA13 ARG 4 H -0.21 0.42 -0.68 -0.55 8.46 7.45 1ienA13 ARG 4 HA 0.17 0.04 0.38 -0.75 4.34 4.18 1ienA13 ARG 4 HB2 -0.02 0.16 0.08 -0.04 1.90 2.08 1ienA13 ARG 4 HB3 0.07 -0.07 -0.00 -0.04 1.80 1.75 1ienA13 ARG 4 HG2 0.05 -0.08 0.07 -0.04 1.67 1.67 1ienA13 ARG 4 HG3 0.02 0.05 0.05 -0.04 1.67 1.75 1ienA13 ARG 4 HD2 0.09 -0.01 0.02 -0.04 3.22 3.28 1ienA13 ARG 4 HD3 0.15 -0.04 0.04 -0.04 3.22 3.33 1ienA13 CYS 5 H -0.06 0.28 -0.35 -0.55 8.50 7.83 1ienA13 CYS 5 HA 0.13 0.01 0.37 -0.75 4.58 4.33 1ienA13 CYS 5 HB2 0.14 0.10 -0.01 -0.04 2.97 3.17 1ienA13 CYS 5 HB3 0.34 0.05 -0.22 -0.04 2.97 3.09 1ienA13 CYS 6 H 0.16 0.33 -0.55 -0.55 8.50 7.90 1ienA13 CYS 6 HA 0.14 0.06 0.37 -0.75 4.58 4.40 1ienA13 CYS 6 HB2 0.20 -0.06 0.11 -0.04 2.97 3.18 1ienA13 CYS 6 HB3 0.14 0.10 0.05 -0.04 2.97 3.21 1ienA13 LEU 7 H 0.10 0.29 -0.52 -0.55 8.37 7.70 1ienA13 LEU 7 HA 0.05 0.06 0.51 -0.75 4.35 4.21 1ienA13 LEU 7 HB2 0.07 0.11 0.12 -0.04 1.64 1.90 1ienA13 LEU 7 HB3 0.05 -0.07 0.05 -0.04 1.64 1.62 1ienA13 LEU 7 HG 0.10 0.05 0.07 -0.04 1.64 1.82 1ienA13 LEU 7 HD13 0.08 -0.02 0.04 -0.04 0.93 0.99 1ienA13 LEU 7 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1ienA13 ILE 8 H 0.07 0.14 -0.12 -0.55 8.25 7.79 1ienA13 ILE 8 HA 0.03 0.14 0.58 -0.75 4.18 4.18 1ienA13 ILE 8 HB 0.05 0.01 0.13 -0.04 1.89 2.04 1ienA13 ILE 8 HG12 0.05 -0.01 -0.00 -0.04 1.49 1.48 1ienA13 ILE 8 HG13 0.04 0.03 0.01 -0.04 1.21 1.24 1ienA13 ILE 8 HG23 0.02 -0.07 -0.04 -0.04 0.93 0.79 1ienA13 ILE 8 HD13 0.07 -0.03 -0.04 -0.04 0.88 0.84 1ienA13 PRO 9 HA 0.02 0.20 0.43 -0.51 4.44 4.58 1ienA13 PRO 9 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 1ienA13 PRO 9 HB3 0.02 0.11 0.10 -0.04 2.02 2.20 1ienA13 PRO 9 HG2 0.01 -0.02 0.14 -0.04 2.03 2.12 1ienA13 PRO 9 HG3 0.01 0.10 0.12 -0.04 2.03 2.22 1ienA13 PRO 9 HD2 0.02 0.04 0.26 -0.04 3.68 3.96 1ienA13 PRO 9 HD3 0.02 0.32 0.30 -0.04 3.65 4.25 1ienA13 ALA 10 H 0.01 0.19 0.02 -0.55 8.40 8.07 1ienA13 ALA 10 HA -0.02 0.10 0.35 -0.75 4.34 4.02 1ienA13 ALA 10 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1ienA13 CYS 11 H -0.00 0.06 -0.84 -0.55 8.50 7.17 1ienA13 CYS 11 HA -0.17 0.17 0.77 -0.75 4.58 4.60 1ienA13 CYS 11 HB2 0.00 -0.06 -0.06 -0.04 2.97 2.81 1ienA13 CYS 11 HB3 0.05 0.28 0.06 -0.04 2.97 3.32 1ienA13 ARG 12 H 0.03 0.43 0.00 -0.55 8.46 8.37 1ienA13 ARG 12 HA 0.13 0.02 0.17 -0.75 4.34 3.92 1ienA13 ARG 12 HB2 0.08 0.22 0.12 -0.04 1.90 2.27 1ienA13 ARG 12 HB3 0.04 -0.08 0.13 -0.04 1.80 1.86 1ienA13 ARG 12 HG2 0.10 -0.03 0.02 -0.04 1.67 1.72 1ienA13 ARG 12 HG3 0.07 0.19 0.07 -0.04 1.67 1.96 1ienA13 ARG 12 HD2 0.05 -0.05 -0.54 -0.04 3.22 2.64 1ienA13 ARG 12 HD3 0.05 -0.04 -0.07 -0.04 3.22 3.12 1ienA13 ARG 13 H -0.00 0.37 -0.43 -0.55 8.46 7.84 1ienA13 ARG 13 HA 0.02 0.05 0.35 -0.75 4.34 4.00 1ienA13 ARG 13 HB2 -0.00 -0.03 -0.03 -0.04 1.90 1.79 1ienA13 ARG 13 HB3 -0.00 0.06 0.05 -0.04 1.80 1.88 1ienA13 ARG 13 HG2 -0.04 -0.04 -0.42 -0.04 1.67 1.13 1ienA13 ARG 13 HG3 -0.05 -0.02 -0.14 -0.04 1.67 1.42 1ienA13 ARG 13 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.09 1ienA13 ARG 13 HD3 -0.03 0.13 0.05 -0.04 3.22 3.32 1ienA13 ASN 14 H -0.08 0.26 -0.37 -0.55 8.53 7.80 1ienA13 ASN 14 HA 0.00 0.11 0.66 -0.75 4.76 4.77 1ienA13 ASN 14 HB2 -0.09 -0.03 0.09 -0.04 2.88 2.81 1ienA13 ASN 14 HB3 -0.08 -0.02 0.03 -0.04 2.79 2.68 1ienA13 ASN 14 HD21 -0.95 -0.07 -0.22 -0.04 7.03 5.75 1ienA13 ASN 14 HD22 -0.96 -0.09 0.01 -0.04 7.74 6.66 1ienA13 HIS 15 H 0.04 0.25 -0.52 -0.55 8.41 7.63 1ienA13 HIS 15 HA 0.10 0.09 0.68 -0.75 4.63 4.75 1ienA13 HIS 15 HB2 0.05 0.08 -0.22 -0.04 3.26 3.13 1ienA13 HIS 15 HB3 0.11 -0.09 0.00 -0.04 3.20 3.18 1ienA13 HIS 15 HD2 -0.08 0.22 -0.22 -0.04 6.97 6.84 1ienA13 HIS 15 HE1 -0.08 -0.03 -0.06 -0.04 7.75 7.54 1ienA13 LYS 16 H 0.14 0.15 -0.47 -0.55 8.42 7.68 1ienA13 LYS 16 HA 0.10 0.17 0.44 -0.75 4.32 4.28 1ienA13 LYS 16 HB2 0.07 0.22 0.13 -0.04 1.87 2.24 1ienA13 LYS 16 HB3 0.08 -0.17 0.15 -0.04 1.79 1.80 1ienA13 LYS 16 HG2 0.06 0.00 -0.19 -0.04 1.46 1.29 1ienA13 LYS 16 HG3 0.05 0.02 0.01 -0.04 1.46 1.50 1ienA13 LYS 16 HD2 0.04 -0.04 0.01 -0.04 1.69 1.67 1ienA13 LYS 16 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1ienA13 LYS 16 HE2 0.04 0.13 0.08 -0.04 2.99 3.19 1ienA13 LYS 16 HE3 0.03 -0.04 0.03 -0.04 2.99 2.96 1ienA13 LYS 17 H 0.11 0.13 -0.01 -0.55 8.42 8.09 1ienA13 LYS 17 HA 0.06 0.17 0.41 -0.75 4.32 4.21 1ienA13 LYS 17 HB2 0.05 0.04 0.06 -0.04 1.87 1.98 1ienA13 LYS 17 HB3 0.06 -0.02 0.07 -0.04 1.79 1.86 1ienA13 LYS 17 HG2 0.12 0.05 -0.26 -0.04 1.46 1.32 1ienA13 LYS 17 HG3 0.07 0.00 -0.05 -0.04 1.46 1.44 1ienA13 LYS 17 HD2 0.08 0.03 -0.00 -0.04 1.69 1.76 1ienA13 LYS 17 HD3 0.08 -0.02 0.06 -0.04 1.68 1.75 1ienA13 LYS 17 HE2 0.19 -0.37 -0.18 -0.04 2.99 2.59 1ienA13 LYS 17 HE3 0.17 0.09 -0.04 -0.04 2.99 3.17 1ienA13 PHE 18 H 0.25 -0.04 -0.92 -0.55 8.34 7.08 1ienA13 PHE 18 HA 0.02 0.03 0.34 -0.75 4.62 4.26 1ienA13 PHE 18 HB2 0.03 -0.04 0.01 -0.04 3.15 3.11 1ienA13 PHE 18 HB3 0.07 0.20 -0.05 -0.04 3.06 3.24 1ienA13 PHE 18 HD2 -0.05 0.01 -0.14 -0.04 7.28 7.05 1ienA13 PHE 18 HE2 -0.27 0.03 -0.13 -0.04 7.38 6.97 1ienA13 PHE 18 HZ -0.09 -0.05 -0.06 -0.04 7.32 7.07 1ienA13 CYS 19 H 0.20 0.30 -0.52 -0.55 8.50 7.93 1ienA13 CYS 19 HA 0.12 0.00 0.29 -0.75 4.58 4.24 1ienA13 CYS 19 HB2 0.17 0.08 0.14 -0.04 2.97 3.32 1ienA13 CYS 19 HB3 0.09 0.15 0.15 -0.04 2.97 3.32