============================================================================= 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 -2.656 -3.558 15.812 -99.200 -91.000 TRP 3 1.040 -7.398 -7.056 9.543 -99.200 -91.000 TRP6 3 1.020 -9.518 -7.222 10.518 -99.200 -91.000 HIS 15 0.900 1.197 -0.052 17.361 -99.200 -91.000 PHE 18 1.000 2.477 -4.071 17.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ienA19 PHE 1 HA -0.10 -0.05 0.16 -0.75 4.62 3.88 1ienA19 PHE 1 HB2 -0.09 0.03 0.04 -0.04 3.15 3.09 1ienA19 PHE 1 HB3 -0.10 -0.12 0.14 -0.04 3.06 2.93 1ienA19 PHE 1 HD2 -0.18 -0.10 -0.00 -0.04 7.28 6.95 1ienA19 PHE 1 HE2 -0.32 0.03 -0.12 -0.04 7.38 6.92 1ienA19 PHE 1 HZ 0.19 0.03 -0.21 -0.04 7.32 7.29 1ienA19 ASN 2 H 0.19 0.13 0.09 -0.55 8.53 8.39 1ienA19 ASN 2 HA -0.57 0.09 0.34 -0.75 4.76 3.87 1ienA19 ASN 2 HB2 -0.49 0.11 -0.28 -0.04 2.88 2.17 1ienA19 ASN 2 HB3 -0.96 -0.18 0.22 -0.04 2.79 1.84 1ienA19 ASN 2 HD21 -0.50 0.04 0.01 -0.04 7.03 6.53 1ienA19 ASN 2 HD22 -0.51 0.03 0.03 -0.04 7.74 7.25 1ienA19 TRP 3 H -1.84 0.17 0.22 -0.55 7.97 5.98 1ienA19 TRP 3 HA -0.10 0.15 0.60 -0.75 4.62 4.51 1ienA19 TRP 3 HB2 -0.04 0.03 -0.03 -0.04 3.23 3.16 1ienA19 TRP 3 HB3 -0.02 0.07 0.10 -0.04 3.23 3.34 1ienA19 TRP 3 HD1 0.02 0.07 0.02 -0.04 7.22 7.28 1ienA19 TRP 3 HE1 0.02 0.04 0.03 -0.04 10.20 10.24 1ienA19 TRP 3 HE3 -0.03 0.03 0.04 -0.04 7.59 7.58 1ienA19 TRP 3 HZ2 0.01 0.02 0.03 -0.04 7.44 7.47 1ienA19 TRP 3 HZ3 -0.01 0.03 0.03 -0.04 7.13 7.14 1ienA19 TRP 3 HH2 0.00 0.02 0.02 -0.04 7.19 7.20 1ienA19 ARG 4 H -0.06 0.05 -0.09 -0.55 8.46 7.81 1ienA19 ARG 4 HA 0.10 0.01 0.34 -0.75 4.34 4.04 1ienA19 ARG 4 HB2 -0.06 0.01 0.11 -0.04 1.90 1.92 1ienA19 ARG 4 HB3 -0.07 0.07 -0.05 -0.04 1.80 1.70 1ienA19 ARG 4 HG2 0.05 0.02 0.01 -0.04 1.67 1.70 1ienA19 ARG 4 HG3 0.06 -0.02 0.08 -0.04 1.67 1.75 1ienA19 ARG 4 HD2 0.30 -0.00 0.02 -0.04 3.22 3.50 1ienA19 ARG 4 HD3 0.17 0.01 0.01 -0.04 3.22 3.37 1ienA19 CYS 5 H -0.47 0.34 -0.69 -0.55 8.50 7.14 1ienA19 CYS 5 HA -0.20 0.08 0.65 -0.75 4.58 4.36 1ienA19 CYS 5 HB2 -0.79 0.05 -0.01 -0.04 2.97 2.17 1ienA19 CYS 5 HB3 -1.68 0.07 -0.08 -0.04 2.97 1.24 1ienA19 CYS 6 H -0.39 0.13 -0.15 -0.55 8.50 7.54 1ienA19 CYS 6 HA -0.01 0.05 0.33 -0.75 4.58 4.20 1ienA19 CYS 6 HB2 0.06 0.08 0.13 -0.04 2.97 3.20 1ienA19 CYS 6 HB3 0.07 -0.00 0.10 -0.04 2.97 3.10 1ienA19 LEU 7 H -0.03 0.25 -0.66 -0.55 8.37 7.38 1ienA19 LEU 7 HA 0.02 0.05 0.47 -0.75 4.35 4.14 1ienA19 LEU 7 HB2 0.01 0.11 -0.02 -0.04 1.64 1.70 1ienA19 LEU 7 HB3 0.01 -0.06 -0.01 -0.04 1.64 1.54 1ienA19 LEU 7 HG 0.08 0.20 -0.08 -0.04 1.64 1.80 1ienA19 LEU 7 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.85 1ienA19 LEU 7 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1ienA19 ILE 8 H -0.04 0.26 -0.29 -0.55 8.25 7.64 1ienA19 ILE 8 HA -0.00 0.11 0.58 -0.75 4.18 4.11 1ienA19 ILE 8 HB -0.02 0.04 0.19 -0.04 1.89 2.06 1ienA19 ILE 8 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.46 1ienA19 ILE 8 HG13 -0.03 0.20 0.17 -0.04 1.21 1.50 1ienA19 ILE 8 HG23 0.00 -0.08 0.03 -0.04 0.93 0.83 1ienA19 ILE 8 HD13 -0.03 -0.03 0.06 -0.04 0.88 0.84 1ienA19 PRO 9 HA 0.02 0.19 0.39 -0.51 4.44 4.53 1ienA19 PRO 9 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 1ienA19 PRO 9 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 1ienA19 PRO 9 HG2 0.01 -0.02 0.13 -0.04 2.03 2.11 1ienA19 PRO 9 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 1ienA19 PRO 9 HD2 0.00 0.04 0.26 -0.04 3.68 3.94 1ienA19 PRO 9 HD3 0.01 0.30 0.30 -0.04 3.65 4.22 1ienA19 ALA 10 H 0.01 0.18 -0.00 -0.55 8.40 8.04 1ienA19 ALA 10 HA 0.01 0.09 0.35 -0.75 4.34 4.04 1ienA19 ALA 10 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1ienA19 CYS 11 H 0.03 0.07 -0.67 -0.55 8.50 7.39 1ienA19 CYS 11 HA 0.17 0.09 0.49 -0.75 4.58 4.58 1ienA19 CYS 11 HB2 0.02 -0.07 0.02 -0.04 2.97 2.90 1ienA19 CYS 11 HB3 0.01 0.40 0.09 -0.04 2.97 3.43 1ienA19 ARG 12 H 0.05 0.57 -0.06 -0.55 8.46 8.47 1ienA19 ARG 12 HA 0.13 0.11 0.13 -0.75 4.34 3.96 1ienA19 ARG 12 HB2 0.05 0.26 0.09 -0.04 1.90 2.26 1ienA19 ARG 12 HB3 0.04 -0.04 0.12 -0.04 1.80 1.88 1ienA19 ARG 12 HG2 0.07 -0.02 0.04 -0.04 1.67 1.73 1ienA19 ARG 12 HG3 0.05 0.05 0.02 -0.04 1.67 1.74 1ienA19 ARG 12 HD2 0.04 -0.02 -0.46 -0.04 3.22 2.75 1ienA19 ARG 12 HD3 0.04 -0.06 -0.06 -0.04 3.22 3.10 1ienA19 ARG 13 H 0.04 0.29 -0.86 -0.55 8.46 7.38 1ienA19 ARG 13 HA 0.01 0.01 0.38 -0.75 4.34 3.99 1ienA19 ARG 13 HB2 0.01 0.10 0.05 -0.04 1.90 2.02 1ienA19 ARG 13 HB3 -0.01 0.12 0.05 -0.04 1.80 1.92 1ienA19 ARG 13 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.59 1ienA19 ARG 13 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.57 1ienA19 ARG 13 HD2 -0.04 0.02 -0.13 -0.04 3.22 3.04 1ienA19 ARG 13 HD3 -0.04 -0.01 -0.52 -0.04 3.22 2.61 1ienA19 ASN 14 H -0.05 0.32 -0.11 -0.55 8.53 8.15 1ienA19 ASN 14 HA -0.17 0.05 0.55 -0.75 4.76 4.44 1ienA19 ASN 14 HB2 -0.14 -0.03 0.11 -0.04 2.88 2.77 1ienA19 ASN 14 HB3 -0.29 0.08 0.11 -0.04 2.79 2.65 1ienA19 ASN 14 HD21 -0.88 0.03 -0.01 -0.04 7.03 6.12 1ienA19 ASN 14 HD22 -0.34 -0.04 0.05 -0.04 7.74 7.37 1ienA19 HIS 15 H 0.00 0.22 -1.01 -0.55 8.41 7.08 1ienA19 HIS 15 HA 0.06 0.04 0.59 -0.75 4.63 4.57 1ienA19 HIS 15 HB2 0.13 0.04 -0.39 -0.04 3.26 3.00 1ienA19 HIS 15 HB3 0.34 -0.09 -0.07 -0.04 3.20 3.34 1ienA19 HIS 15 HD2 -0.01 -0.04 -0.13 -0.04 6.97 6.75 1ienA19 HIS 15 HE1 -0.82 -0.04 -0.02 -0.04 7.75 6.81 1ienA19 LYS 16 H 0.07 0.19 -0.11 -0.55 8.42 8.02 1ienA19 LYS 16 HA 0.10 0.20 0.49 -0.75 4.32 4.35 1ienA19 LYS 16 HB2 0.06 -0.16 0.22 -0.04 1.87 1.95 1ienA19 LYS 16 HB3 0.06 0.00 0.09 -0.04 1.79 1.90 1ienA19 LYS 16 HG2 0.03 0.29 0.21 -0.04 1.46 1.96 1ienA19 LYS 16 HG3 0.03 -0.07 0.11 -0.04 1.46 1.49 1ienA19 LYS 16 HD2 0.04 -0.09 0.04 -0.04 1.69 1.64 1ienA19 LYS 16 HD3 0.05 0.08 0.06 -0.04 1.68 1.83 1ienA19 LYS 16 HE2 0.03 -0.07 -0.03 -0.04 2.99 2.88 1ienA19 LYS 16 HE3 0.02 0.05 0.04 -0.04 2.99 3.06 1ienA19 LYS 17 H 0.10 0.15 0.06 -0.55 8.42 8.18 1ienA19 LYS 17 HA 0.09 0.16 0.53 -0.75 4.32 4.35 1ienA19 LYS 17 HB2 0.06 -0.02 0.09 -0.04 1.87 1.96 1ienA19 LYS 17 HB3 0.06 0.03 -0.05 -0.04 1.79 1.79 1ienA19 LYS 17 HG2 0.04 0.01 0.03 -0.04 1.46 1.51 1ienA19 LYS 17 HG3 0.03 -0.00 0.01 -0.04 1.46 1.46 1ienA19 LYS 17 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1ienA19 LYS 17 HD3 0.04 0.01 0.11 -0.04 1.68 1.80 1ienA19 LYS 17 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1ienA19 LYS 17 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1ienA19 PHE 18 H 0.27 -0.02 -0.60 -0.55 8.34 7.43 1ienA19 PHE 18 HA 0.04 0.05 0.29 -0.75 4.62 4.25 1ienA19 PHE 18 HB2 0.12 -0.03 0.02 -0.04 3.15 3.22 1ienA19 PHE 18 HB3 0.27 0.06 -0.12 -0.04 3.06 3.23 1ienA19 PHE 18 HD2 -0.04 0.01 -0.17 -0.04 7.28 7.04 1ienA19 PHE 18 HE2 -0.64 -0.03 -0.03 -0.04 7.38 6.64 1ienA19 PHE 18 HZ -0.26 -0.02 -0.01 -0.04 7.32 6.99 1ienA19 CYS 19 H 0.32 0.25 -0.76 -0.55 8.50 7.75 1ienA19 CYS 19 HA 0.38 0.04 0.22 -0.75 4.58 4.47 1ienA19 CYS 19 HB2 0.30 0.04 0.04 -0.04 2.97 3.31 1ienA19 CYS 19 HB3 0.19 0.21 0.09 -0.04 2.97 3.42