============================================================================= 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 -5.056 -4.111 17.643 -99.200 -91.000 TRP 3 1.040 -6.726 -6.611 9.602 -99.200 -91.000 TRP6 3 1.020 -9.059 -6.716 9.808 -99.200 -91.000 HIS 15 0.900 0.912 0.454 17.051 -99.200 -91.000 PHE 18 1.000 2.100 -4.441 16.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA2 PHE 1 HA -0.08 -0.04 0.20 -0.75 4.62 3.95 1ienA2 PHE 1 HB2 -0.05 0.02 0.07 -0.04 3.15 3.14 1ienA2 PHE 1 HB3 -0.10 -0.11 0.15 -0.04 3.06 2.95 1ienA2 PHE 1 HD2 -0.06 -0.06 0.01 -0.04 7.28 7.13 1ienA2 PHE 1 HE2 0.04 0.00 -0.03 -0.04 7.38 7.35 1ienA2 PHE 1 HZ 0.03 0.00 -0.05 -0.04 7.32 7.26 1ienA2 ASN 2 H 0.02 0.13 0.10 -0.55 8.53 8.24 1ienA2 ASN 2 HA -0.70 0.07 0.34 -0.75 4.76 3.72 1ienA2 ASN 2 HB2 -0.93 0.14 0.03 -0.04 2.88 2.07 1ienA2 ASN 2 HB3 -2.94 -0.08 0.21 -0.04 2.79 -0.06 1ienA2 ASN 2 HD21 -0.79 -0.02 0.04 -0.04 7.03 6.23 1ienA2 ASN 2 HD22 -0.27 0.03 0.00 -0.04 7.74 7.46 1ienA2 TRP 3 H -1.95 0.18 0.20 -0.55 7.97 5.85 1ienA2 TRP 3 HA -0.14 0.10 0.56 -0.75 4.62 4.39 1ienA2 TRP 3 HB2 -0.06 0.04 -0.01 -0.04 3.23 3.16 1ienA2 TRP 3 HB3 -0.03 0.05 0.09 -0.04 3.23 3.31 1ienA2 TRP 3 HD1 0.00 0.05 0.01 -0.04 7.22 7.24 1ienA2 TRP 3 HE1 0.00 0.04 0.02 -0.04 10.20 10.22 1ienA2 TRP 3 HE3 -0.07 0.04 -0.06 -0.04 7.59 7.45 1ienA2 TRP 3 HZ2 -0.00 0.02 0.02 -0.04 7.44 7.44 1ienA2 TRP 3 HZ3 -0.03 0.03 -0.00 -0.04 7.13 7.09 1ienA2 TRP 3 HH2 -0.01 0.02 0.01 -0.04 7.19 7.17 1ienA2 ARG 4 H -0.27 0.34 -0.32 -0.55 8.46 7.66 1ienA2 ARG 4 HA 0.07 0.02 0.32 -0.75 4.34 3.98 1ienA2 ARG 4 HB2 -0.29 0.17 0.09 -0.04 1.90 1.83 1ienA2 ARG 4 HB3 -0.08 -0.05 -0.00 -0.04 1.80 1.63 1ienA2 ARG 4 HG2 0.01 -0.14 0.08 -0.04 1.67 1.57 1ienA2 ARG 4 HG3 -0.09 0.08 0.04 -0.04 1.67 1.66 1ienA2 ARG 4 HD2 0.08 -0.02 0.01 -0.04 3.22 3.25 1ienA2 ARG 4 HD3 0.01 0.00 0.01 -0.04 3.22 3.21 1ienA2 CYS 5 H -0.53 0.22 -0.50 -0.55 8.50 7.15 1ienA2 CYS 5 HA -0.12 0.09 0.52 -0.75 4.58 4.31 1ienA2 CYS 5 HB2 -0.39 0.04 0.01 -0.04 2.97 2.59 1ienA2 CYS 5 HB3 -0.29 0.02 0.01 -0.04 2.97 2.66 1ienA2 CYS 6 H -0.12 0.05 -0.14 -0.55 8.50 7.75 1ienA2 CYS 6 HA 0.04 0.01 0.29 -0.75 4.58 4.16 1ienA2 CYS 6 HB2 0.15 0.04 0.13 -0.04 2.97 3.25 1ienA2 CYS 6 HB3 0.12 0.02 0.09 -0.04 2.97 3.16 1ienA2 LEU 7 H 0.01 0.28 -0.75 -0.55 8.37 7.36 1ienA2 LEU 7 HA 0.02 0.05 0.50 -0.75 4.35 4.17 1ienA2 LEU 7 HB2 0.02 0.16 0.03 -0.04 1.64 1.81 1ienA2 LEU 7 HB3 0.01 -0.06 0.01 -0.04 1.64 1.55 1ienA2 LEU 7 HG 0.11 0.15 -0.14 -0.04 1.64 1.72 1ienA2 LEU 7 HD13 0.08 -0.03 -0.09 -0.04 0.93 0.85 1ienA2 LEU 7 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 1ienA2 ILE 8 H -0.02 0.35 -0.17 -0.55 8.25 7.87 1ienA2 ILE 8 HA -0.01 0.11 0.59 -0.75 4.18 4.12 1ienA2 ILE 8 HB -0.04 0.06 0.18 -0.04 1.89 2.05 1ienA2 ILE 8 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.46 1ienA2 ILE 8 HG13 -0.02 0.21 0.18 -0.04 1.21 1.54 1ienA2 ILE 8 HG23 -0.01 -0.09 0.03 -0.04 0.93 0.81 1ienA2 ILE 8 HD13 -0.03 -0.03 0.04 -0.04 0.88 0.81 1ienA2 PRO 9 HA 0.01 0.17 0.43 -0.51 4.44 4.53 1ienA2 PRO 9 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1ienA2 PRO 9 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 1ienA2 PRO 9 HG2 0.00 -0.00 0.12 -0.04 2.03 2.11 1ienA2 PRO 9 HG3 0.00 0.09 0.11 -0.04 2.03 2.20 1ienA2 PRO 9 HD2 -0.00 0.06 0.26 -0.04 3.68 3.96 1ienA2 PRO 9 HD3 -0.00 0.29 0.29 -0.04 3.65 4.19 1ienA2 ALA 10 H -0.00 0.19 -0.04 -0.55 8.40 8.00 1ienA2 ALA 10 HA 0.01 0.09 0.33 -0.75 4.34 4.02 1ienA2 ALA 10 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1ienA2 CYS 11 H -0.02 0.12 -0.89 -0.55 8.50 7.17 1ienA2 CYS 11 HA -0.10 0.15 0.66 -0.75 4.58 4.53 1ienA2 CYS 11 HB2 -0.12 -0.06 -0.05 -0.04 2.97 2.70 1ienA2 CYS 11 HB3 -0.09 0.38 -0.02 -0.04 2.97 3.20 1ienA2 ARG 12 H 0.00 0.53 0.02 -0.55 8.46 8.46 1ienA2 ARG 12 HA 0.11 0.07 0.21 -0.75 4.34 3.98 1ienA2 ARG 12 HB2 0.05 0.24 0.11 -0.04 1.90 2.26 1ienA2 ARG 12 HB3 0.03 0.01 0.16 -0.04 1.80 1.96 1ienA2 ARG 12 HG2 0.06 -0.06 -0.09 -0.04 1.67 1.54 1ienA2 ARG 12 HG3 0.04 0.04 -0.02 -0.04 1.67 1.68 1ienA2 ARG 12 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.13 1ienA2 ARG 12 HD3 0.04 0.06 -0.44 -0.04 3.22 2.83 1ienA2 ARG 13 H 0.05 0.47 -0.38 -0.55 8.46 8.05 1ienA2 ARG 13 HA 0.04 0.04 0.37 -0.75 4.34 4.03 1ienA2 ARG 13 HB2 0.03 -0.04 0.01 -0.04 1.90 1.86 1ienA2 ARG 13 HB3 0.03 0.05 0.06 -0.04 1.80 1.90 1ienA2 ARG 13 HG2 0.04 -0.02 -0.32 -0.04 1.67 1.32 1ienA2 ARG 13 HG3 0.04 0.02 -0.25 -0.04 1.67 1.45 1ienA2 ARG 13 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.10 1ienA2 ARG 13 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.07 1ienA2 ASN 14 H 0.12 0.33 -0.49 -0.55 8.53 7.95 1ienA2 ASN 14 HA 0.02 0.11 0.74 -0.75 4.76 4.88 1ienA2 ASN 14 HB2 0.26 0.11 0.04 -0.04 2.88 3.25 1ienA2 ASN 14 HB3 0.01 -0.05 0.11 -0.04 2.79 2.82 1ienA2 ASN 14 HD21 0.02 0.05 -0.07 -0.04 7.03 6.98 1ienA2 ASN 14 HD22 0.02 -0.02 -0.10 -0.04 7.74 7.60 1ienA2 HIS 15 H 0.20 0.22 -0.33 -0.55 8.41 7.96 1ienA2 HIS 15 HA 0.06 0.09 0.72 -0.75 4.63 4.74 1ienA2 HIS 15 HB2 0.05 0.00 -0.27 -0.04 3.26 3.01 1ienA2 HIS 15 HB3 0.16 -0.07 -0.01 -0.04 3.20 3.24 1ienA2 HIS 15 HD2 -0.78 -0.02 -0.09 -0.04 6.97 6.04 1ienA2 HIS 15 HE1 -0.12 -0.01 -0.07 -0.04 7.75 7.51 1ienA2 LYS 16 H 0.09 0.16 -0.26 -0.55 8.42 7.85 1ienA2 LYS 16 HA 0.10 0.13 0.42 -0.75 4.32 4.22 1ienA2 LYS 16 HB2 0.06 -0.14 0.15 -0.04 1.87 1.90 1ienA2 LYS 16 HB3 0.06 0.02 0.04 -0.04 1.79 1.87 1ienA2 LYS 16 HG2 0.06 0.14 0.04 -0.04 1.46 1.65 1ienA2 LYS 16 HG3 0.04 -0.04 0.06 -0.04 1.46 1.48 1ienA2 LYS 16 HD2 0.06 0.07 -0.01 -0.04 1.69 1.77 1ienA2 LYS 16 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 1ienA2 LYS 16 HE2 0.03 -0.03 0.00 -0.04 2.99 2.96 1ienA2 LYS 16 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 1ienA2 LYS 17 H 0.08 0.10 0.02 -0.55 8.42 8.06 1ienA2 LYS 17 HA 0.06 0.22 0.47 -0.75 4.32 4.32 1ienA2 LYS 17 HB2 0.04 -0.02 0.07 -0.04 1.87 1.93 1ienA2 LYS 17 HB3 0.06 -0.03 0.02 -0.04 1.79 1.79 1ienA2 LYS 17 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.39 1ienA2 LYS 17 HG3 0.02 0.02 -0.12 -0.04 1.46 1.35 1ienA2 LYS 17 HD2 0.03 0.14 0.10 -0.04 1.69 1.92 1ienA2 LYS 17 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1ienA2 LYS 17 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1ienA2 LYS 17 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.92 1ienA2 PHE 18 H 0.22 -0.06 -0.59 -0.55 8.34 7.36 1ienA2 PHE 18 HA 0.03 0.02 0.30 -0.75 4.62 4.21 1ienA2 PHE 18 HB2 -0.03 -0.03 0.03 -0.04 3.15 3.07 1ienA2 PHE 18 HB3 0.13 0.09 -0.06 -0.04 3.06 3.17 1ienA2 PHE 18 HD2 0.10 0.01 -0.13 -0.04 7.28 7.22 1ienA2 PHE 18 HE2 0.11 -0.02 -0.02 -0.04 7.38 7.40 1ienA2 PHE 18 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 1ienA2 CYS 19 H 0.24 0.27 -0.76 -0.55 8.50 7.70 1ienA2 CYS 19 HA 0.17 0.08 0.51 -0.75 4.58 4.59 1ienA2 CYS 19 HB2 0.16 0.24 0.16 -0.04 2.97 3.50 1ienA2 CYS 19 HB3 0.16 -0.10 0.08 -0.04 2.97 3.07