============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 4 0.840 -5.709 6.403 3.643 -99.200 -91.000 PHE 6 1.000 -2.768 -1.575 8.699 -99.200 -91.000 HIS 18 0.900 0.901 10.390 1.386 -99.200 -91.000 PHE 23 1.000 3.242 -10.970 -4.521 -99.200 -91.000 TYR 27 0.840 -0.810 -5.134 5.494 -99.200 -91.000 TRP 30 1.040 1.123 4.671 6.557 -99.200 -91.000 TRP6 30 1.020 -0.515 5.755 5.248 -99.200 -91.000 PHE 32 1.000 8.828 2.026 7.313 -99.200 -91.000 PHE 34 1.000 15.639 5.457 3.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA10 GLU 1 HA 0.01 -0.05 0.09 -0.75 4.29 3.58 1d1hA10 GLU 1 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 1d1hA10 GLU 1 HB3 0.01 0.01 -0.05 -0.04 1.99 1.91 1d1hA10 GLU 1 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 1d1hA10 GLU 1 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1d1hA10 CYS 2 H 0.01 0.08 -0.09 -0.55 8.50 7.96 1d1hA10 CYS 2 HA 0.03 0.03 -0.06 -0.75 4.58 3.83 1d1hA10 CYS 2 HB2 0.06 0.02 -0.23 -0.04 2.97 2.78 1d1hA10 CYS 2 HB3 0.03 0.14 -0.53 -0.04 2.97 2.57 1d1hA10 ARG 3 H 0.02 0.34 0.12 -0.55 8.46 8.40 1d1hA10 ARG 3 HA 0.04 0.05 0.56 -0.75 4.34 4.24 1d1hA10 ARG 3 HB2 0.01 0.18 0.26 -0.04 1.90 2.31 1d1hA10 ARG 3 HB3 0.00 0.00 0.02 -0.04 1.80 1.79 1d1hA10 ARG 3 HG2 0.01 0.08 0.06 -0.04 1.67 1.77 1d1hA10 ARG 3 HG3 0.02 -0.04 -0.41 -0.04 1.67 1.20 1d1hA10 ARG 3 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.13 1d1hA10 ARG 3 HD3 0.02 -0.04 -0.20 -0.04 3.22 2.96 1d1hA10 TYR 4 H 0.14 0.23 0.16 -0.55 8.29 8.27 1d1hA10 TYR 4 HA -0.07 -0.03 0.27 -0.75 4.56 3.97 1d1hA10 TYR 4 HB2 -0.02 0.12 0.15 -0.04 3.06 3.27 1d1hA10 TYR 4 HB3 -0.07 0.11 0.08 -0.04 2.98 3.06 1d1hA10 TYR 4 HD2 0.04 0.03 0.03 -0.04 7.15 7.21 1d1hA10 TYR 4 HE2 0.17 -0.01 0.03 -0.04 6.85 6.99 1d1hA10 LEU 5 H -0.76 0.09 0.09 -0.55 8.37 7.24 1d1hA10 LEU 5 HA -0.96 0.12 0.45 -0.75 4.35 3.21 1d1hA10 LEU 5 HB2 -1.02 -0.04 0.16 -0.04 1.64 0.70 1d1hA10 LEU 5 HB3 -0.55 0.05 0.04 -0.04 1.64 1.15 1d1hA10 LEU 5 HG -3.12 -0.06 0.04 -0.04 1.64 -1.54 1d1hA10 LEU 5 HD13 -0.35 0.01 0.02 -0.04 0.93 0.57 1d1hA10 LEU 5 HD23 -1.62 0.05 0.12 -0.04 0.89 -0.60 1d1hA10 PHE 6 H -0.68 0.55 0.33 -0.55 8.34 7.99 1d1hA10 PHE 6 HA -0.55 -0.03 0.30 -0.75 4.62 3.58 1d1hA10 PHE 6 HB2 -0.22 0.31 0.20 -0.04 3.15 3.39 1d1hA10 PHE 6 HB3 -0.28 -0.02 0.21 -0.04 3.06 2.92 1d1hA10 PHE 6 HD2 -0.83 0.05 -0.08 -0.04 7.28 6.37 1d1hA10 PHE 6 HE2 -0.33 -0.00 -0.02 -0.04 7.38 6.99 1d1hA10 PHE 6 HZ -0.17 -0.00 -0.01 -0.04 7.32 7.09 1d1hA10 GLY 7 H -0.08 0.26 -0.09 -0.55 8.43 7.97 1d1hA10 GLY 7 HA2 0.04 0.15 0.79 -0.51 4.01 4.47 1d1hA10 GLY 7 HA3 0.02 -0.01 0.11 -0.51 4.01 3.62 1d1hA10 GLY 8 H 0.05 0.14 0.12 -0.55 8.43 8.19 1d1hA10 GLY 8 HA2 0.05 0.18 0.41 -0.51 4.01 4.14 1d1hA10 GLY 8 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 1d1hA10 CYS 9 H -0.02 0.54 0.26 -0.55 8.50 8.74 1d1hA10 CYS 9 HA -0.03 0.10 0.83 -0.75 4.58 4.72 1d1hA10 CYS 9 HB2 -0.05 0.06 -0.06 -0.04 2.97 2.88 1d1hA10 CYS 9 HB3 -0.02 0.17 -0.25 -0.04 2.97 2.83 1d1hA10 LYS 10 H -0.05 0.17 0.14 -0.55 8.42 8.12 1d1hA10 LYS 10 HA -0.13 0.15 0.56 -0.75 4.32 4.15 1d1hA10 LYS 10 HB2 -0.05 -0.02 0.11 -0.04 1.87 1.87 1d1hA10 LYS 10 HB3 -0.06 0.01 0.04 -0.04 1.79 1.73 1d1hA10 LYS 10 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.38 1d1hA10 LYS 10 HG3 -0.03 0.01 0.02 -0.04 1.46 1.42 1d1hA10 LYS 10 HD2 -0.05 -0.01 0.07 -0.04 1.69 1.66 1d1hA10 LYS 10 HD3 -0.06 0.05 -0.05 -0.04 1.68 1.57 1d1hA10 LYS 10 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1d1hA10 LYS 10 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.95 1d1hA10 THR 11 H -0.09 0.09 -0.12 -0.55 8.28 7.61 1d1hA10 THR 11 HA -0.18 0.24 0.49 -0.75 4.39 4.18 1d1hA10 THR 11 HB -0.07 0.15 0.12 -0.04 4.32 4.48 1d1hA10 THR 11 HG23 -0.05 0.04 -0.23 -0.04 1.22 0.94 1d1hA10 THR 12 H -0.06 0.23 0.17 -0.55 8.28 8.07 1d1hA10 THR 12 HA -0.04 -0.06 0.63 -0.75 4.39 4.16 1d1hA10 THR 12 HB -0.02 -0.01 0.17 -0.04 4.32 4.42 1d1hA10 THR 12 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 1d1hA10 SER 13 H -0.03 0.02 -0.06 -0.55 8.46 7.84 1d1hA10 SER 13 HA -0.00 0.26 0.55 -0.75 4.49 4.55 1d1hA10 SER 13 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1d1hA10 SER 13 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.84 1d1hA10 ASP 14 H -0.03 0.05 -0.76 -0.55 8.40 7.11 1d1hA10 ASP 14 HA -0.01 0.17 0.61 -0.75 4.63 4.65 1d1hA10 ASP 14 HB2 -0.04 -0.07 0.10 -0.04 2.71 2.67 1d1hA10 ASP 14 HB3 -0.02 0.09 0.26 -0.04 2.70 2.98 1d1hA10 CYS 15 H -0.00 0.25 -0.60 -0.55 8.50 7.61 1d1hA10 CYS 15 HA 0.01 -0.10 0.97 -0.75 4.58 4.70 1d1hA10 CYS 15 HB2 -0.00 0.21 -0.14 -0.04 2.97 2.99 1d1hA10 CYS 15 HB3 -0.02 0.06 0.04 -0.04 2.97 3.01 1d1hA10 CYS 16 H 0.06 0.32 -0.18 -0.55 8.50 8.15 1d1hA10 CYS 16 HA 0.09 0.15 0.30 -0.75 4.58 4.37 1d1hA10 CYS 16 HB2 0.24 -0.07 -0.04 -0.04 2.97 3.06 1d1hA10 CYS 16 HB3 0.25 -0.10 0.12 -0.04 2.97 3.20 1d1hA10 LYS 17 H 0.23 0.04 0.09 -0.55 8.42 8.22 1d1hA10 LYS 17 HA 0.06 0.29 0.72 -0.75 4.32 4.64 1d1hA10 LYS 17 HB2 0.26 -0.11 0.20 -0.04 1.87 2.18 1d1hA10 LYS 17 HB3 -0.00 0.05 0.00 -0.04 1.79 1.80 1d1hA10 LYS 17 HG2 0.05 0.10 -0.02 -0.04 1.46 1.55 1d1hA10 LYS 17 HG3 0.10 -0.00 -0.00 -0.04 1.46 1.51 1d1hA10 LYS 17 HD2 -0.00 0.02 -0.01 -0.04 1.69 1.66 1d1hA10 LYS 17 HD3 0.04 0.02 -0.00 -0.04 1.68 1.70 1d1hA10 LYS 17 HE2 0.12 0.01 0.02 -0.04 2.99 3.10 1d1hA10 LYS 17 HE3 0.15 -0.07 0.03 -0.04 2.99 3.06 1d1hA10 HIS 18 H 0.46 0.07 0.11 -0.55 8.41 8.51 1d1hA10 HIS 18 HA 0.12 0.14 0.37 -0.75 4.63 4.51 1d1hA10 HIS 18 HB2 0.45 -0.03 0.03 -0.04 3.26 3.68 1d1hA10 HIS 18 HB3 0.10 -0.04 0.13 -0.04 3.20 3.35 1d1hA10 HIS 18 HD2 0.14 -0.07 0.10 -0.04 6.97 7.09 1d1hA10 HIS 18 HE1 -0.06 0.03 0.02 -0.04 7.75 7.69 1d1hA10 LEU 19 H 0.21 -0.07 -1.06 -0.55 8.37 6.91 1d1hA10 LEU 19 HA 0.10 0.09 0.39 -0.75 4.35 4.18 1d1hA10 LEU 19 HB2 0.00 -0.08 -0.25 -0.04 1.64 1.27 1d1hA10 LEU 19 HB3 -0.11 0.02 -0.36 -0.04 1.64 1.15 1d1hA10 LEU 19 HG -0.48 -0.08 -0.44 -0.04 1.64 0.60 1d1hA10 LEU 19 HD13 -0.33 0.07 -0.17 -0.04 0.93 0.46 1d1hA10 LEU 19 HD23 -0.72 0.01 -0.59 -0.04 0.89 -0.45 1d1hA10 GLY 20 H 0.00 0.80 0.03 -0.55 8.43 8.72 1d1hA10 GLY 20 HA2 0.00 0.17 0.85 -0.51 4.01 4.53 1d1hA10 GLY 20 HA3 0.02 0.04 0.22 -0.51 4.01 3.78 1d1hA10 CYS 21 H -0.03 0.16 0.11 -0.55 8.50 8.19 1d1hA10 CYS 21 HA -0.06 0.13 0.51 -0.75 4.58 4.40 1d1hA10 CYS 21 HB2 -0.06 0.13 -0.07 -0.04 2.97 2.93 1d1hA10 CYS 21 HB3 -0.09 -0.27 -0.77 -0.04 2.97 1.80 1d1hA10 LYS 22 H -0.08 0.27 0.26 -0.55 8.42 8.32 1d1hA10 LYS 22 HA -0.02 0.16 0.88 -0.75 4.32 4.59 1d1hA10 LYS 22 HB2 -0.07 -0.11 0.09 -0.04 1.87 1.74 1d1hA10 LYS 22 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.78 1d1hA10 LYS 22 HG2 -0.03 0.20 0.04 -0.04 1.46 1.64 1d1hA10 LYS 22 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 1d1hA10 LYS 22 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.55 1d1hA10 LYS 22 HD3 0.00 0.01 -0.37 -0.04 1.68 1.28 1d1hA10 LYS 22 HE2 0.03 0.04 -0.00 -0.04 2.99 3.02 1d1hA10 LYS 22 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 1d1hA10 PHE 23 H 0.10 0.20 0.09 -0.55 8.34 8.17 1d1hA10 PHE 23 HA -0.06 0.03 0.39 -0.75 4.62 4.22 1d1hA10 PHE 23 HB2 -0.03 0.00 0.18 -0.04 3.15 3.26 1d1hA10 PHE 23 HB3 -0.03 0.03 0.16 -0.04 3.06 3.18 1d1hA10 PHE 23 HD2 -0.03 -0.01 -0.00 -0.04 7.28 7.19 1d1hA10 PHE 23 HE2 -0.02 -0.00 0.01 -0.04 7.38 7.33 1d1hA10 PHE 23 HZ -0.02 0.00 0.02 -0.04 7.32 7.29 1d1hA10 ARG 24 H 0.05 0.07 0.27 -0.55 8.46 8.30 1d1hA10 ARG 24 HA 0.04 0.05 0.37 -0.75 4.34 4.05 1d1hA10 ARG 24 HB2 0.00 0.05 -0.56 -0.04 1.90 1.34 1d1hA10 ARG 24 HB3 -0.05 -0.02 -0.07 -0.04 1.80 1.62 1d1hA10 ARG 24 HG2 0.01 0.05 0.21 -0.04 1.67 1.89 1d1hA10 ARG 24 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.67 1d1hA10 ARG 24 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1d1hA10 ARG 24 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.19 1d1hA10 ASP 25 H -0.20 0.32 0.13 -0.55 8.40 8.11 1d1hA10 ASP 25 HA -0.28 0.18 0.60 -0.75 4.63 4.37 1d1hA10 ASP 25 HB2 -0.65 0.06 0.13 -0.04 2.71 2.21 1d1hA10 ASP 25 HB3 -2.63 -0.07 0.01 -0.04 2.70 -0.03 1d1hA10 LYS 26 H -0.21 0.02 -0.08 -0.55 8.42 7.60 1d1hA10 LYS 26 HA -0.12 0.04 0.29 -0.75 4.32 3.77 1d1hA10 LYS 26 HB2 -0.03 -0.02 -0.05 -0.04 1.87 1.72 1d1hA10 LYS 26 HB3 -0.07 0.29 -0.25 -0.04 1.79 1.72 1d1hA10 LYS 26 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 1d1hA10 LYS 26 HG3 0.02 -0.01 -0.14 -0.04 1.46 1.29 1d1hA10 LYS 26 HD2 -0.02 -0.14 0.13 -0.04 1.69 1.62 1d1hA10 LYS 26 HD3 -0.05 0.04 0.11 -0.04 1.68 1.74 1d1hA10 LYS 26 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1d1hA10 LYS 26 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1d1hA10 TYR 27 H -0.61 -0.06 -0.83 -0.55 8.29 6.24 1d1hA10 TYR 27 HA -0.04 0.23 0.64 -0.75 4.56 4.64 1d1hA10 TYR 27 HB2 -0.01 -0.27 -0.14 -0.04 3.06 2.61 1d1hA10 TYR 27 HB3 0.03 0.11 -0.30 -0.04 2.98 2.78 1d1hA10 TYR 27 HD2 -0.03 0.03 -0.46 -0.04 7.15 6.65 1d1hA10 TYR 27 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.73 1d1hA10 CYS 28 H 0.11 0.07 0.04 -0.55 8.50 8.18 1d1hA10 CYS 28 HA -0.02 0.13 0.66 -0.75 4.58 4.60 1d1hA10 CYS 28 HB2 -0.17 0.13 0.12 -0.04 2.97 3.00 1d1hA10 CYS 28 HB3 -0.10 -0.08 -0.18 -0.04 2.97 2.56 1d1hA10 ALA 29 H -0.05 0.52 0.14 -0.55 8.40 8.47 1d1hA10 ALA 29 HA -0.42 0.08 0.99 -0.75 4.34 4.23 1d1hA10 ALA 29 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 1d1hA10 TRP 30 H -0.46 0.08 0.16 -0.55 7.97 7.20 1d1hA10 TRP 30 HA -0.04 0.11 0.30 -0.75 4.62 4.24 1d1hA10 TRP 30 HB2 0.08 -0.02 0.08 -0.04 3.23 3.32 1d1hA10 TRP 30 HB3 0.06 0.04 0.04 -0.04 3.23 3.34 1d1hA10 TRP 30 HD1 -0.04 0.02 0.04 -0.04 7.22 7.20 1d1hA10 TRP 30 HE1 -0.12 0.03 0.02 -0.04 10.20 10.09 1d1hA10 TRP 30 HE3 -0.04 0.20 -0.26 -0.04 7.59 7.44 1d1hA10 TRP 30 HZ2 -0.27 0.04 0.02 -0.04 7.44 7.19 1d1hA10 TRP 30 HZ3 -0.22 -0.10 -0.12 -0.04 7.13 6.65 1d1hA10 TRP 30 HH2 -0.79 0.00 0.00 -0.04 7.19 6.36 1d1hA10 ASP 31 H 0.39 0.40 0.30 -0.55 8.40 8.95 1d1hA10 ASP 31 HA 0.13 0.12 0.40 -0.75 4.63 4.52 1d1hA10 ASP 31 HB2 0.03 -0.06 0.15 -0.04 2.71 2.79 1d1hA10 ASP 31 HB3 0.08 0.09 -0.04 -0.04 2.70 2.79 1d1hA10 PHE 32 H 0.34 0.80 -0.41 -0.55 8.34 8.52 1d1hA10 PHE 32 HA 0.06 -0.05 0.24 -0.75 4.62 4.11 1d1hA10 PHE 32 HB2 0.07 0.11 0.10 -0.04 3.15 3.39 1d1hA10 PHE 32 HB3 0.03 -0.01 0.15 -0.04 3.06 3.19 1d1hA10 PHE 32 HD2 0.10 -0.02 -0.04 -0.04 7.28 7.28 1d1hA10 PHE 32 HE2 0.09 -0.01 -0.03 -0.04 7.38 7.40 1d1hA10 PHE 32 HZ 0.08 -0.00 -0.02 -0.04 7.32 7.33 1d1hA10 THR 33 H -0.13 0.19 0.35 -0.55 8.28 8.14 1d1hA10 THR 33 HA -0.52 0.07 0.59 -0.75 4.39 3.78 1d1hA10 THR 33 HB -0.27 -0.13 -0.03 -0.04 4.32 3.85 1d1hA10 THR 33 HG23 -0.12 0.03 -0.17 -0.04 1.22 0.92 1d1hA10 PHE 34 H -1.21 0.20 0.04 -0.55 8.34 6.81 1d1hA10 PHE 34 HA -0.07 0.20 0.93 -0.75 4.62 4.93 1d1hA10 PHE 34 HB2 -0.04 0.03 0.17 -0.04 3.15 3.27 1d1hA10 PHE 34 HB3 -0.08 0.03 0.04 -0.04 3.06 3.01 1d1hA10 PHE 34 HD2 -0.07 0.02 0.00 -0.04 7.28 7.18 1d1hA10 PHE 34 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 1d1hA10 PHE 34 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 1d1hA10 SER 35 H -0.02 0.26 -0.17 -0.55 8.46 7.98 1d1hA10 SER 35 HA -0.01 0.06 0.16 -0.75 4.49 3.94 1d1hA10 SER 35 HB2 0.05 0.11 0.23 -0.04 3.95 4.30 1d1hA10 SER 35 HB3 0.02 -0.01 0.04 -0.04 3.93 3.93