============================================================================= 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 -4.048 -3.091 17.917 -99.200 -91.000 TRP 3 1.040 -7.006 -7.532 11.254 -99.200 -91.000 TRP6 3 1.020 -9.286 -7.444 11.795 -99.200 -91.000 HIS 15 0.900 0.201 -0.370 17.110 -99.200 -91.000 PHE 18 1.000 -0.051 -6.481 13.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA10 PHE 1 HA -0.09 -0.05 0.19 -0.75 4.62 3.92 1ienA10 PHE 1 HB2 -0.12 0.03 0.06 -0.04 3.15 3.08 1ienA10 PHE 1 HB3 -0.19 -0.11 0.14 -0.04 3.06 2.87 1ienA10 PHE 1 HD2 -0.18 -0.08 0.01 -0.04 7.28 7.00 1ienA10 PHE 1 HE2 -0.30 -0.01 -0.05 -0.04 7.38 6.98 1ienA10 PHE 1 HZ -1.02 0.00 -0.09 -0.04 7.32 6.17 1ienA10 ASN 2 H 0.00 0.13 0.09 -0.55 8.53 8.21 1ienA10 ASN 2 HA -0.68 0.08 0.34 -0.75 4.76 3.73 1ienA10 ASN 2 HB2 -0.93 0.12 -0.02 -0.04 2.88 2.01 1ienA10 ASN 2 HB3 -2.94 -0.04 0.20 -0.04 2.79 -0.04 1ienA10 ASN 2 HD21 -0.73 -0.01 0.05 -0.04 7.03 6.30 1ienA10 ASN 2 HD22 -0.26 0.03 0.01 -0.04 7.74 7.47 1ienA10 TRP 3 H -1.80 0.18 0.20 -0.55 7.97 6.00 1ienA10 TRP 3 HA -0.06 0.15 0.62 -0.75 4.62 4.58 1ienA10 TRP 3 HB2 -0.04 0.03 0.07 -0.04 3.23 3.25 1ienA10 TRP 3 HB3 -0.02 0.09 0.12 -0.04 3.23 3.37 1ienA10 TRP 3 HD1 0.01 0.07 0.00 -0.04 7.22 7.26 1ienA10 TRP 3 HE1 0.03 0.03 0.02 -0.04 10.20 10.24 1ienA10 TRP 3 HE3 -0.04 0.04 -0.09 -0.04 7.59 7.45 1ienA10 TRP 3 HZ2 0.01 0.02 0.02 -0.04 7.44 7.45 1ienA10 TRP 3 HZ3 -0.02 0.03 -0.01 -0.04 7.13 7.09 1ienA10 TRP 3 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1ienA10 ARG 4 H -0.23 0.44 -0.27 -0.55 8.46 7.85 1ienA10 ARG 4 HA 0.12 0.05 0.40 -0.75 4.34 4.16 1ienA10 ARG 4 HB2 -0.16 0.14 0.11 -0.04 1.90 1.95 1ienA10 ARG 4 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.73 1ienA10 ARG 4 HG2 0.13 -0.06 0.04 -0.04 1.67 1.73 1ienA10 ARG 4 HG3 -0.09 0.02 0.06 -0.04 1.67 1.61 1ienA10 ARG 4 HD2 0.02 -0.05 0.00 -0.04 3.22 3.15 1ienA10 ARG 4 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 1ienA10 CYS 5 H -0.40 0.30 -0.33 -0.55 8.50 7.53 1ienA10 CYS 5 HA -0.01 0.05 0.44 -0.75 4.58 4.31 1ienA10 CYS 5 HB2 -0.81 0.11 -0.04 -0.04 2.97 2.19 1ienA10 CYS 5 HB3 0.11 0.03 -0.22 -0.04 2.97 2.85 1ienA10 CYS 6 H -0.02 0.10 -0.56 -0.55 8.50 7.47 1ienA10 CYS 6 HA 0.13 0.02 0.35 -0.75 4.58 4.33 1ienA10 CYS 6 HB2 0.17 -0.11 0.12 -0.04 2.97 3.11 1ienA10 CYS 6 HB3 0.14 0.14 0.07 -0.04 2.97 3.28 1ienA10 LEU 7 H 0.06 0.21 -0.48 -0.55 8.37 7.61 1ienA10 LEU 7 HA 0.03 0.08 0.49 -0.75 4.35 4.20 1ienA10 LEU 7 HB2 0.04 0.17 0.10 -0.04 1.64 1.91 1ienA10 LEU 7 HB3 0.03 -0.06 0.04 -0.04 1.64 1.60 1ienA10 LEU 7 HG 0.09 0.17 0.05 -0.04 1.64 1.91 1ienA10 LEU 7 HD13 0.05 -0.03 0.01 -0.04 0.93 0.92 1ienA10 LEU 7 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1ienA10 ILE 8 H 0.04 0.09 -0.26 -0.55 8.25 7.57 1ienA10 ILE 8 HA 0.03 0.13 0.56 -0.75 4.18 4.14 1ienA10 ILE 8 HB 0.05 -0.03 0.11 -0.04 1.89 1.98 1ienA10 ILE 8 HG12 0.03 0.00 0.00 -0.04 1.49 1.48 1ienA10 ILE 8 HG13 0.03 0.24 0.10 -0.04 1.21 1.53 1ienA10 ILE 8 HG23 0.03 -0.06 -0.05 -0.04 0.93 0.81 1ienA10 ILE 8 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1ienA10 PRO 9 HA 0.03 0.19 0.48 -0.51 4.44 4.64 1ienA10 PRO 9 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 1ienA10 PRO 9 HB3 0.02 0.11 0.10 -0.04 2.02 2.21 1ienA10 PRO 9 HG2 0.02 -0.03 0.15 -0.04 2.03 2.13 1ienA10 PRO 9 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 1ienA10 PRO 9 HD2 0.02 0.05 0.26 -0.04 3.68 3.96 1ienA10 PRO 9 HD3 0.02 0.33 0.30 -0.04 3.65 4.25 1ienA10 ALA 10 H 0.02 0.20 0.04 -0.55 8.40 8.11 1ienA10 ALA 10 HA 0.01 0.09 0.32 -0.75 4.34 4.01 1ienA10 ALA 10 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 1ienA10 CYS 11 H 0.04 0.05 -1.16 -0.55 8.50 6.88 1ienA10 CYS 11 HA -0.01 0.17 0.84 -0.75 4.58 4.83 1ienA10 CYS 11 HB2 0.08 -0.05 -0.13 -0.04 2.97 2.83 1ienA10 CYS 11 HB3 0.12 0.25 0.06 -0.04 2.97 3.36 1ienA10 ARG 12 H 0.08 0.56 0.10 -0.55 8.46 8.64 1ienA10 ARG 12 HA 0.23 -0.04 0.24 -0.75 4.34 4.01 1ienA10 ARG 12 HB2 0.11 -0.12 0.02 -0.04 1.90 1.87 1ienA10 ARG 12 HB3 0.10 0.25 0.16 -0.04 1.80 2.27 1ienA10 ARG 12 HG2 0.05 0.11 -0.14 -0.04 1.67 1.65 1ienA10 ARG 12 HG3 0.05 -0.11 0.18 -0.04 1.67 1.74 1ienA10 ARG 12 HD2 0.05 0.08 -0.07 -0.04 3.22 3.24 1ienA10 ARG 12 HD3 0.03 -0.07 -0.06 -0.04 3.22 3.09 1ienA10 ARG 13 H 0.02 0.35 -0.36 -0.55 8.46 7.91 1ienA10 ARG 13 HA 0.02 0.09 0.39 -0.75 4.34 4.09 1ienA10 ARG 13 HB2 -0.01 0.01 -0.04 -0.04 1.90 1.82 1ienA10 ARG 13 HB3 -0.00 -0.02 -0.03 -0.04 1.80 1.71 1ienA10 ARG 13 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1ienA10 ARG 13 HG3 0.02 0.07 0.09 -0.04 1.67 1.81 1ienA10 ARG 13 HD2 0.01 0.00 -0.13 -0.04 3.22 3.05 1ienA10 ARG 13 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 1ienA10 ASN 14 H -0.10 0.23 -0.42 -0.55 8.53 7.70 1ienA10 ASN 14 HA -0.08 0.06 0.46 -0.75 4.76 4.44 1ienA10 ASN 14 HB2 -0.61 0.16 0.10 -0.04 2.88 2.49 1ienA10 ASN 14 HB3 -0.23 -0.05 0.06 -0.04 2.79 2.53 1ienA10 ASN 14 HD21 -0.07 -0.03 0.03 -0.04 7.03 6.92 1ienA10 ASN 14 HD22 -0.05 0.01 0.02 -0.04 7.74 7.68 1ienA10 HIS 15 H -0.14 0.34 -0.39 -0.55 8.41 7.67 1ienA10 HIS 15 HA 0.09 0.10 0.63 -0.75 4.63 4.69 1ienA10 HIS 15 HB2 0.20 0.04 -0.01 -0.04 3.26 3.45 1ienA10 HIS 15 HB3 0.23 -0.09 0.08 -0.04 3.20 3.39 1ienA10 HIS 15 HD2 0.21 -0.06 -0.37 -0.04 6.97 6.71 1ienA10 HIS 15 HE1 -0.06 -0.00 -0.07 -0.04 7.75 7.57 1ienA10 LYS 16 H 0.06 0.26 -1.05 -0.55 8.42 7.14 1ienA10 LYS 16 HA 0.07 0.11 0.33 -0.75 4.32 4.08 1ienA10 LYS 16 HB2 0.05 -0.04 -0.06 -0.04 1.87 1.78 1ienA10 LYS 16 HB3 0.04 0.11 0.15 -0.04 1.79 2.04 1ienA10 LYS 16 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 1ienA10 LYS 16 HG3 0.03 0.21 -0.05 -0.04 1.46 1.62 1ienA10 LYS 16 HD2 0.10 -0.31 -0.19 -0.04 1.69 1.24 1ienA10 LYS 16 HD3 0.06 0.03 -0.07 -0.04 1.68 1.65 1ienA10 LYS 16 HE2 0.04 0.16 0.05 -0.04 2.99 3.20 1ienA10 LYS 16 HE3 0.05 -0.06 0.00 -0.04 2.99 2.95 1ienA10 LYS 17 H 0.13 0.03 -0.38 -0.55 8.42 7.64 1ienA10 LYS 17 HA 0.07 0.21 0.76 -0.75 4.32 4.61 1ienA10 LYS 17 HB2 0.07 -0.00 0.02 -0.04 1.87 1.92 1ienA10 LYS 17 HB3 0.12 -0.06 0.08 -0.04 1.79 1.88 1ienA10 LYS 17 HG2 0.06 -0.03 -0.03 -0.04 1.46 1.42 1ienA10 LYS 17 HG3 0.08 0.02 -0.21 -0.04 1.46 1.31 1ienA10 LYS 17 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 1ienA10 LYS 17 HD3 0.04 0.07 0.09 -0.04 1.68 1.85 1ienA10 LYS 17 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1ienA10 LYS 17 HE3 0.04 0.00 -0.03 -0.04 2.99 2.97 1ienA10 PHE 18 H 0.27 0.06 0.06 -0.55 8.34 8.18 1ienA10 PHE 18 HA 0.06 0.02 0.39 -0.75 4.62 4.34 1ienA10 PHE 18 HB2 0.08 -0.07 0.14 -0.04 3.15 3.26 1ienA10 PHE 18 HB3 0.13 0.08 0.07 -0.04 3.06 3.30 1ienA10 PHE 18 HD2 0.06 -0.00 -0.08 -0.04 7.28 7.22 1ienA10 PHE 18 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.29 1ienA10 PHE 18 HZ 0.04 -0.05 -0.04 -0.04 7.32 7.23 1ienA10 CYS 19 H 0.21 0.32 -0.67 -0.55 8.50 7.81 1ienA10 CYS 19 HA 0.02 0.09 0.23 -0.75 4.58 4.17 1ienA10 CYS 19 HB2 0.26 -0.03 -0.17 -0.04 2.97 2.98 1ienA10 CYS 19 HB3 0.11 0.05 0.03 -0.04 2.97 3.13