============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 8 1.040 -3.878 -17.997 3.987 -99.200 -91.000 TRP6 8 1.020 -2.853 -15.886 3.781 -99.200 -91.000 PHE 9 1.000 -7.878 -15.126 4.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cffB1 LEU 1 HA 0.00 -0.07 0.11 -0.75 4.35 3.64 1cffB1 LEU 1 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 1cffB1 LEU 1 HB3 -0.00 0.02 0.17 -0.04 1.64 1.79 1cffB1 LEU 1 HG -0.03 -0.05 -0.00 -0.04 1.64 1.52 1cffB1 LEU 1 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1cffB1 LEU 1 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 1cffB1 ARG 2 H 0.02 0.05 0.03 -0.55 8.46 8.01 1cffB1 ARG 2 HA 0.02 0.25 0.96 -0.75 4.34 4.81 1cffB1 ARG 2 HB2 0.02 0.00 0.13 -0.04 1.90 2.00 1cffB1 ARG 2 HB3 0.02 -0.01 0.06 -0.04 1.80 1.82 1cffB1 ARG 2 HG2 0.01 0.11 -0.06 -0.04 1.67 1.69 1cffB1 ARG 2 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 1cffB1 ARG 2 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1cffB1 ARG 2 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1cffB1 ARG 3 H 0.03 0.17 0.17 -0.55 8.46 8.28 1cffB1 ARG 3 HA 0.05 0.21 0.94 -0.75 4.34 4.79 1cffB1 ARG 3 HB2 0.02 -0.00 0.12 -0.04 1.90 2.00 1cffB1 ARG 3 HB3 0.03 0.01 -0.01 -0.04 1.80 1.79 1cffB1 ARG 3 HG2 0.03 0.05 0.00 -0.04 1.67 1.72 1cffB1 ARG 3 HG3 0.02 0.00 -0.23 -0.04 1.67 1.43 1cffB1 ARG 3 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1cffB1 ARG 3 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1cffB1 GLY 4 H 0.12 0.24 0.00 -0.55 8.43 8.25 1cffB1 GLY 4 HA2 0.32 -0.04 0.41 -0.51 4.01 4.19 1cffB1 GLY 4 HA3 0.18 0.28 0.81 -0.51 4.01 4.78 1cffB1 GLN 5 H 0.13 0.33 -0.37 -0.55 8.47 8.01 1cffB1 GLN 5 HA 0.07 0.00 0.37 -0.75 4.36 4.05 1cffB1 GLN 5 HB2 0.04 -0.03 0.05 -0.04 2.15 2.18 1cffB1 GLN 5 HB3 -0.02 0.08 0.01 -0.04 2.02 2.05 1cffB1 GLN 5 HG2 -0.04 -0.02 0.04 -0.04 2.40 2.33 1cffB1 GLN 5 HG3 0.05 0.01 0.05 -0.04 2.39 2.46 1cffB1 GLN 5 HE21 -0.06 -0.04 -0.00 -0.04 6.97 6.83 1cffB1 GLN 5 HE22 -0.03 0.04 0.00 -0.04 7.69 7.66 1cffB1 ILE 6 H -0.22 0.12 0.32 -0.55 8.25 7.92 1cffB1 ILE 6 HA -0.25 -0.04 0.36 -0.75 4.18 3.49 1cffB1 ILE 6 HB -0.14 -0.00 -0.47 -0.04 1.89 1.24 1cffB1 ILE 6 HG12 -0.26 -0.04 0.04 -0.04 1.49 1.19 1cffB1 ILE 6 HG13 -0.11 0.06 0.01 -0.04 1.21 1.13 1cffB1 ILE 6 HG23 -0.02 0.03 0.02 -0.04 0.93 0.92 1cffB1 ILE 6 HD13 -0.05 -0.02 0.08 -0.04 0.88 0.85 1cffB1 LEU 7 H 0.20 0.88 -0.14 -0.55 8.37 8.77 1cffB1 LEU 7 HA 0.10 0.28 0.80 -0.75 4.35 4.77 1cffB1 LEU 7 HB2 0.12 0.09 -0.13 -0.04 1.64 1.68 1cffB1 LEU 7 HB3 0.27 -0.09 0.18 -0.04 1.64 1.96 1cffB1 LEU 7 HG 0.11 0.06 0.02 -0.04 1.64 1.79 1cffB1 LEU 7 HD13 0.07 0.04 0.03 -0.04 0.93 1.03 1cffB1 LEU 7 HD23 0.17 -0.00 -0.20 -0.04 0.89 0.81 1cffB1 TRP 8 H 0.59 0.35 0.25 -0.55 7.97 8.62 1cffB1 TRP 8 HA 0.05 0.19 0.70 -0.75 4.62 4.80 1cffB1 TRP 8 HB2 0.00 0.06 0.16 -0.04 3.23 3.41 1cffB1 TRP 8 HB3 0.05 0.03 0.12 -0.04 3.23 3.39 1cffB1 TRP 8 HD1 0.17 0.07 0.20 -0.04 7.22 7.62 1cffB1 TRP 8 HE1 0.29 -0.00 -0.06 -0.04 10.20 10.39 1cffB1 TRP 8 HE3 -0.09 -0.01 0.00 -0.04 7.59 7.46 1cffB1 TRP 8 HZ2 0.07 0.02 -0.02 -0.04 7.44 7.47 1cffB1 TRP 8 HZ3 -0.13 0.03 -0.01 -0.04 7.13 6.98 1cffB1 TRP 8 HH2 -0.11 0.03 -0.01 -0.04 7.19 7.06 1cffB1 PHE 9 H 0.08 0.04 -0.40 -0.55 8.34 7.51 1cffB1 PHE 9 HA -0.53 0.18 0.53 -0.75 4.62 4.04 1cffB1 PHE 9 HB2 -0.25 -0.09 0.04 -0.04 3.15 2.81 1cffB1 PHE 9 HB3 -0.23 0.11 -0.04 -0.04 3.06 2.86 1cffB1 PHE 9 HD2 -0.62 -0.05 0.03 -0.04 7.28 6.60 1cffB1 PHE 9 HE2 -0.19 0.03 -0.00 -0.04 7.38 7.18 1cffB1 PHE 9 HZ -0.13 0.05 -0.00 -0.04 7.32 7.20 1cffB1 ARG 10 H 0.07 0.07 -0.42 -0.55 8.46 7.63 1cffB1 ARG 10 HA 0.02 0.10 0.37 -0.75 4.34 4.07 1cffB1 ARG 10 HB2 0.05 0.18 0.08 -0.04 1.90 2.17 1cffB1 ARG 10 HB3 0.03 0.03 0.00 -0.04 1.80 1.81 1cffB1 ARG 10 HG2 0.03 -0.14 -0.00 -0.04 1.67 1.51 1cffB1 ARG 10 HG3 0.02 0.14 0.11 -0.04 1.67 1.91 1cffB1 ARG 10 HD2 0.00 0.04 0.01 -0.04 3.22 3.24 1cffB1 ARG 10 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 1cffB1 GLY 11 H 0.07 0.11 -0.43 -0.55 8.43 7.63 1cffB1 GLY 11 HA2 0.05 0.08 0.34 -0.51 4.01 3.98 1cffB1 GLY 11 HA3 0.09 0.06 0.28 -0.51 4.01 3.93 1cffB1 LEU 12 H -0.02 0.35 -0.29 -0.55 8.37 7.86 1cffB1 LEU 12 HA 0.00 0.09 0.48 -0.75 4.35 4.16 1cffB1 LEU 12 HB2 -0.07 0.05 0.14 -0.04 1.64 1.71 1cffB1 LEU 12 HB3 -0.11 0.06 0.04 -0.04 1.64 1.60 1cffB1 LEU 12 HG -0.06 0.01 0.01 -0.04 1.64 1.56 1cffB1 LEU 12 HD13 -0.01 -0.00 0.08 -0.04 0.93 0.96 1cffB1 LEU 12 HD23 0.01 0.00 0.02 -0.04 0.89 0.89 1cffB1 ASN 13 H -0.04 0.35 -0.32 -0.55 8.53 7.98 1cffB1 ASN 13 HA -0.02 -0.03 0.33 -0.75 4.76 4.28 1cffB1 ASN 13 HB2 -0.01 0.07 0.22 -0.04 2.88 3.12 1cffB1 ASN 13 HB3 -0.00 0.02 -0.03 -0.04 2.79 2.74 1cffB1 ASN 13 HD21 -0.01 0.00 0.03 -0.04 7.03 7.02 1cffB1 ASN 13 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1cffB1 ARG 14 H 0.01 0.51 -0.56 -0.55 8.46 7.87 1cffB1 ARG 14 HA 0.01 -0.04 0.34 -0.75 4.34 3.89 1cffB1 ARG 14 HB2 0.02 0.07 0.13 -0.04 1.90 2.08 1cffB1 ARG 14 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 1cffB1 ARG 14 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.62 1cffB1 ARG 14 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.59 1cffB1 ARG 14 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 1cffB1 ARG 14 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1cffB1 ILE 15 H 0.01 0.33 -0.19 -0.55 8.25 7.84 1cffB1 ILE 15 HA 0.01 0.06 0.22 -0.75 4.18 3.70 1cffB1 ILE 15 HB -0.00 0.06 0.23 -0.04 1.89 2.13 1cffB1 ILE 15 HG12 0.01 -0.01 0.03 -0.04 1.49 1.48 1cffB1 ILE 15 HG13 0.01 0.12 0.16 -0.04 1.21 1.47 1cffB1 ILE 15 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1cffB1 ILE 15 HD13 0.01 -0.03 0.03 -0.04 0.88 0.85 1cffB1 GLN 16 H -0.01 0.31 -0.06 -0.55 8.47 8.17 1cffB1 GLN 16 HA -0.01 -0.04 0.30 -0.75 4.36 3.86 1cffB1 GLN 16 HB2 -0.01 0.08 0.11 -0.04 2.15 2.29 1cffB1 GLN 16 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.99 1cffB1 GLN 16 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 1cffB1 GLN 16 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1cffB1 GLN 16 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 1cffB1 GLN 16 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 1cffB1 THR 17 H -0.00 0.42 -0.19 -0.55 8.28 7.95 1cffB1 THR 17 HA -0.00 -0.06 0.38 -0.75 4.39 3.96 1cffB1 THR 17 HB 0.00 -0.06 0.03 -0.04 4.32 4.24 1cffB1 THR 17 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 1cffB1 GLN 18 H 0.00 0.55 -0.18 -0.55 8.47 8.30 1cffB1 GLN 18 HA 0.00 0.09 0.93 -0.75 4.36 4.63 1cffB1 GLN 18 HB2 0.00 -0.08 0.20 -0.04 2.15 2.23 1cffB1 GLN 18 HB3 0.00 -0.05 0.05 -0.04 2.02 1.98 1cffB1 GLN 18 HG2 0.00 -0.07 0.04 -0.04 2.40 2.34 1cffB1 GLN 18 HG3 0.00 0.32 0.07 -0.04 2.39 2.75 1cffB1 GLN 18 HE21 0.01 0.06 -0.15 -0.04 6.97 6.85 1cffB1 GLN 18 HE22 0.01 -0.07 -0.05 -0.04 7.69 7.54 1cffB1 ILE 19 H 0.00 0.52 -0.29 -0.55 8.25 7.92 1cffB1 ILE 19 HA 0.00 -0.05 0.09 -0.75 4.18 3.47 1cffB1 ILE 19 HB -0.00 0.11 0.09 -0.04 1.89 2.05 1cffB1 ILE 19 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.43 1cffB1 ILE 19 HG13 -0.00 -0.03 -0.02 -0.04 1.21 1.11 1cffB1 ILE 19 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 1cffB1 ILE 19 HD13 0.00 -0.03 -0.25 -0.04 0.88 0.56 1cffB1 LYS 20 H 0.00 0.05 -0.71 -0.55 8.42 7.21 1cffB1 LYS 20 HA 0.00 -0.01 0.11 -0.75 4.32 3.67 1cffB1 LYS 20 HB2 0.00 0.19 -0.27 -0.04 1.87 1.75 1cffB1 LYS 20 HB3 0.00 0.11 0.26 -0.04 1.79 2.12 1cffB1 LYS 20 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1cffB1 LYS 20 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 1cffB1 LYS 20 HD2 0.00 0.02 -0.01 -0.04 1.69 1.67 1cffB1 LYS 20 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 1cffB1 LYS 20 HE2 0.00 -0.06 0.01 -0.04 2.99 2.91 1cffB1 LYS 20 HE3 0.00 0.20 -0.02 -0.04 2.99 3.13