============================================================================= 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 -4.045 -3.856 17.429 -99.200 -91.000 TRP 3 1.040 -7.049 -6.835 9.968 -99.200 -91.000 TRP6 3 1.020 -9.338 -6.631 10.433 -99.200 -91.000 HIS 15 0.900 -0.081 -1.283 14.182 -99.200 -91.000 PHE 18 1.000 3.160 -5.823 16.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA7 PHE 1 HA -0.09 -0.04 0.20 -0.75 4.62 3.93 1ienA7 PHE 1 HB2 -0.08 0.02 0.06 -0.04 3.15 3.11 1ienA7 PHE 1 HB3 -0.11 -0.11 0.14 -0.04 3.06 2.94 1ienA7 PHE 1 HD2 -0.09 -0.06 0.01 -0.04 7.28 7.09 1ienA7 PHE 1 HE2 -0.05 0.00 -0.04 -0.04 7.38 7.25 1ienA7 PHE 1 HZ -0.30 0.01 -0.06 -0.04 7.32 6.93 1ienA7 ASN 2 H 0.01 0.13 0.10 -0.55 8.53 8.23 1ienA7 ASN 2 HA -0.68 0.07 0.34 -0.75 4.76 3.73 1ienA7 ASN 2 HB2 -0.89 0.12 -0.00 -0.04 2.88 2.06 1ienA7 ASN 2 HB3 -2.85 -0.06 0.20 -0.04 2.79 0.04 1ienA7 ASN 2 HD21 -0.27 0.03 0.00 -0.04 7.03 6.76 1ienA7 ASN 2 HD22 -0.74 -0.01 0.04 -0.04 7.74 6.99 1ienA7 TRP 3 H -1.83 0.17 0.20 -0.55 7.97 5.97 1ienA7 TRP 3 HA -0.08 0.13 0.62 -0.75 4.62 4.55 1ienA7 TRP 3 HB2 -0.03 0.04 0.04 -0.04 3.23 3.24 1ienA7 TRP 3 HB3 -0.01 0.05 0.12 -0.04 3.23 3.35 1ienA7 TRP 3 HD1 0.01 0.05 0.00 -0.04 7.22 7.24 1ienA7 TRP 3 HE1 0.01 0.03 0.02 -0.04 10.20 10.22 1ienA7 TRP 3 HE3 -0.05 0.03 -0.09 -0.04 7.59 7.45 1ienA7 TRP 3 HZ2 0.00 0.02 0.02 -0.04 7.44 7.45 1ienA7 TRP 3 HZ3 -0.02 0.03 -0.01 -0.04 7.13 7.09 1ienA7 TRP 3 HH2 -0.00 0.02 0.01 -0.04 7.19 7.17 1ienA7 ARG 4 H -0.26 0.39 -0.29 -0.55 8.46 7.75 1ienA7 ARG 4 HA 0.10 0.02 0.36 -0.75 4.34 4.06 1ienA7 ARG 4 HB2 -0.25 0.15 0.11 -0.04 1.90 1.87 1ienA7 ARG 4 HB3 -0.06 -0.05 0.02 -0.04 1.80 1.67 1ienA7 ARG 4 HG2 0.08 -0.07 0.04 -0.04 1.67 1.68 1ienA7 ARG 4 HG3 -0.10 -0.05 0.07 -0.04 1.67 1.55 1ienA7 ARG 4 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.07 1ienA7 ARG 4 HD3 -0.10 0.14 0.01 -0.04 3.22 3.23 1ienA7 CYS 5 H -0.49 0.26 -0.39 -0.55 8.50 7.33 1ienA7 CYS 5 HA -0.09 0.02 0.37 -0.75 4.58 4.14 1ienA7 CYS 5 HB2 -0.52 0.03 -0.00 -0.04 2.97 2.43 1ienA7 CYS 5 HB3 -0.48 0.03 -0.05 -0.04 2.97 2.43 1ienA7 CYS 6 H 0.09 0.05 -0.31 -0.55 8.50 7.77 1ienA7 CYS 6 HA 0.23 0.04 0.33 -0.75 4.58 4.42 1ienA7 CYS 6 HB2 0.17 0.13 0.07 -0.04 2.97 3.30 1ienA7 CYS 6 HB3 0.10 0.01 0.08 -0.04 2.97 3.11 1ienA7 LEU 7 H 0.08 0.22 -0.66 -0.55 8.37 7.47 1ienA7 LEU 7 HA 0.04 0.05 0.51 -0.75 4.35 4.19 1ienA7 LEU 7 HB2 0.05 0.17 0.15 -0.04 1.64 1.97 1ienA7 LEU 7 HB3 0.03 -0.07 0.01 -0.04 1.64 1.57 1ienA7 LEU 7 HG 0.13 0.19 -0.06 -0.04 1.64 1.86 1ienA7 LEU 7 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.90 1ienA7 LEU 7 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1ienA7 ILE 8 H 0.04 0.33 0.03 -0.55 8.25 8.09 1ienA7 ILE 8 HA 0.02 0.13 0.61 -0.75 4.18 4.19 1ienA7 ILE 8 HB 0.02 -0.00 0.16 -0.04 1.89 2.02 1ienA7 ILE 8 HG12 0.01 -0.02 0.02 -0.04 1.49 1.45 1ienA7 ILE 8 HG13 0.01 0.02 0.03 -0.04 1.21 1.23 1ienA7 ILE 8 HG23 0.02 -0.08 -0.04 -0.04 0.93 0.79 1ienA7 ILE 8 HD13 0.01 -0.02 0.03 -0.04 0.88 0.86 1ienA7 PRO 9 HA 0.04 0.19 0.35 -0.51 4.44 4.51 1ienA7 PRO 9 HB2 0.02 0.03 0.00 -0.04 2.28 2.29 1ienA7 PRO 9 HB3 0.02 0.10 0.11 -0.04 2.02 2.21 1ienA7 PRO 9 HG2 0.02 -0.02 0.14 -0.04 2.03 2.12 1ienA7 PRO 9 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 1ienA7 PRO 9 HD2 0.02 0.04 0.26 -0.04 3.68 3.97 1ienA7 PRO 9 HD3 0.02 0.31 0.31 -0.04 3.65 4.25 1ienA7 ALA 10 H 0.03 0.18 -0.03 -0.55 8.40 8.03 1ienA7 ALA 10 HA 0.03 0.10 0.35 -0.75 4.34 4.06 1ienA7 ALA 10 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1ienA7 CYS 11 H 0.04 0.13 -0.74 -0.55 8.50 7.39 1ienA7 CYS 11 HA 0.03 0.16 0.75 -0.75 4.58 4.76 1ienA7 CYS 11 HB2 0.01 -0.06 -0.02 -0.04 2.97 2.86 1ienA7 CYS 11 HB3 0.02 0.32 0.13 -0.04 2.97 3.41 1ienA7 ARG 12 H 0.09 0.45 0.03 -0.55 8.46 8.49 1ienA7 ARG 12 HA 0.39 -0.04 0.17 -0.75 4.34 4.11 1ienA7 ARG 12 HB2 0.13 0.22 0.05 -0.04 1.90 2.26 1ienA7 ARG 12 HB3 0.08 -0.08 0.16 -0.04 1.80 1.92 1ienA7 ARG 12 HG2 0.03 -0.07 0.01 -0.04 1.67 1.59 1ienA7 ARG 12 HG3 0.05 0.16 0.03 -0.04 1.67 1.87 1ienA7 ARG 12 HD2 0.04 -0.02 -0.06 -0.04 3.22 3.13 1ienA7 ARG 12 HD3 0.05 0.00 -0.49 -0.04 3.22 2.74 1ienA7 ARG 13 H 0.08 0.42 -0.36 -0.55 8.46 8.05 1ienA7 ARG 13 HA 0.05 0.04 0.38 -0.75 4.34 4.06 1ienA7 ARG 13 HB2 0.03 -0.05 0.07 -0.04 1.90 1.91 1ienA7 ARG 13 HB3 0.04 0.03 0.06 -0.04 1.80 1.90 1ienA7 ARG 13 HG2 0.03 -0.08 -0.04 -0.04 1.67 1.53 1ienA7 ARG 13 HG3 0.05 -0.02 -0.27 -0.04 1.67 1.39 1ienA7 ARG 13 HD2 0.03 0.05 -0.09 -0.04 3.22 3.16 1ienA7 ARG 13 HD3 0.04 0.04 -0.63 -0.04 3.22 2.63 1ienA7 ASN 14 H 0.14 0.38 -0.70 -0.55 8.53 7.80 1ienA7 ASN 14 HA 0.05 0.12 0.69 -0.75 4.76 4.86 1ienA7 ASN 14 HB2 0.05 0.15 0.09 -0.04 2.88 3.13 1ienA7 ASN 14 HB3 0.01 -0.05 0.02 -0.04 2.79 2.72 1ienA7 ASN 14 HD21 0.01 0.00 -0.02 -0.04 7.03 6.99 1ienA7 ASN 14 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 1ienA7 HIS 15 H 0.36 0.30 -0.13 -0.55 8.41 8.40 1ienA7 HIS 15 HA 0.04 0.15 0.75 -0.75 4.63 4.82 1ienA7 HIS 15 HB2 -0.05 -0.02 0.05 -0.04 3.26 3.20 1ienA7 HIS 15 HB3 -0.05 0.01 -0.10 -0.04 3.20 3.03 1ienA7 HIS 15 HD2 0.09 0.14 -0.08 -0.04 6.97 7.08 1ienA7 HIS 15 HE1 0.15 -0.06 -0.07 -0.04 7.75 7.73 1ienA7 LYS 16 H 0.08 0.18 -0.53 -0.55 8.42 7.60 1ienA7 LYS 16 HA -0.02 0.23 0.36 -0.75 4.32 4.14 1ienA7 LYS 16 HB2 0.03 0.12 0.05 -0.04 1.87 2.02 1ienA7 LYS 16 HB3 0.04 -0.12 0.09 -0.04 1.79 1.75 1ienA7 LYS 16 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.28 1ienA7 LYS 16 HG3 0.01 0.03 -0.06 -0.04 1.46 1.40 1ienA7 LYS 16 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1ienA7 LYS 16 HD3 0.02 0.04 0.00 -0.04 1.68 1.70 1ienA7 LYS 16 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1ienA7 LYS 16 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 1ienA7 LYS 17 H 0.04 0.10 -0.03 -0.55 8.42 7.98 1ienA7 LYS 17 HA -0.00 0.19 0.54 -0.75 4.32 4.30 1ienA7 LYS 17 HB2 0.02 -0.02 0.06 -0.04 1.87 1.88 1ienA7 LYS 17 HB3 0.05 -0.03 0.00 -0.04 1.79 1.77 1ienA7 LYS 17 HG2 0.01 0.03 -0.05 -0.04 1.46 1.40 1ienA7 LYS 17 HG3 0.00 0.04 0.07 -0.04 1.46 1.53 1ienA7 LYS 17 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1ienA7 LYS 17 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1ienA7 LYS 17 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1ienA7 LYS 17 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1ienA7 PHE 18 H 0.15 -0.04 -0.57 -0.55 8.34 7.32 1ienA7 PHE 18 HA 0.02 0.01 0.32 -0.75 4.62 4.22 1ienA7 PHE 18 HB2 0.06 -0.09 0.03 -0.04 3.15 3.11 1ienA7 PHE 18 HB3 0.08 0.17 0.01 -0.04 3.06 3.28 1ienA7 PHE 18 HD2 0.19 0.00 -0.11 -0.04 7.28 7.32 1ienA7 PHE 18 HE2 0.05 -0.02 -0.02 -0.04 7.38 7.35 1ienA7 PHE 18 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.24 1ienA7 CYS 19 H -0.05 0.36 -0.55 -0.55 8.50 7.71 1ienA7 CYS 19 HA 0.12 0.01 0.23 -0.75 4.58 4.19 1ienA7 CYS 19 HB2 -0.42 -0.00 0.05 -0.04 2.97 2.56 1ienA7 CYS 19 HB3 -0.11 0.19 0.10 -0.04 2.97 3.11