============================================================================= 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 -5.860 6.041 4.199 -99.200 -91.000 PHE 6 1.000 -5.683 -4.504 7.919 -99.200 -91.000 HIS 18 0.900 1.514 10.395 1.471 -99.200 -91.000 PHE 23 1.000 8.018 -9.477 -2.784 -99.200 -91.000 TYR 27 0.840 -0.196 -4.723 5.275 -99.200 -91.000 TRP 30 1.040 1.344 5.053 6.218 -99.200 -91.000 TRP6 30 1.020 -0.343 5.898 4.800 -99.200 -91.000 PHE 32 1.000 5.321 9.843 -2.962 -99.200 -91.000 PHE 34 1.000 15.036 8.342 3.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1hA1 GLU 1 HA 0.01 -0.13 0.15 -0.75 4.29 3.57 1d1hA1 GLU 1 HB2 0.00 0.03 -0.01 -0.04 2.09 2.07 1d1hA1 GLU 1 HB3 0.01 -0.02 -0.10 -0.04 1.99 1.84 1d1hA1 GLU 1 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1d1hA1 GLU 1 HG3 0.00 0.00 0.02 -0.04 2.34 2.33 1d1hA1 CYS 2 H 0.01 0.06 -0.05 -0.55 8.50 7.97 1d1hA1 CYS 2 HA 0.03 0.09 -0.10 -0.75 4.58 3.84 1d1hA1 CYS 2 HB2 0.04 0.03 -0.07 -0.04 2.97 2.93 1d1hA1 CYS 2 HB3 0.03 0.01 0.09 -0.04 2.97 3.05 1d1hA1 ARG 3 H 0.02 0.39 0.39 -0.55 8.46 8.71 1d1hA1 ARG 3 HA 0.04 0.02 0.63 -0.75 4.34 4.28 1d1hA1 ARG 3 HB2 -0.01 0.16 0.20 -0.04 1.90 2.21 1d1hA1 ARG 3 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.73 1d1hA1 ARG 3 HG2 -0.01 0.23 -0.01 -0.04 1.67 1.84 1d1hA1 ARG 3 HG3 -0.02 -0.24 -0.64 -0.04 1.67 0.73 1d1hA1 ARG 3 HD2 0.02 -0.15 -0.03 -0.04 3.22 3.02 1d1hA1 ARG 3 HD3 0.02 0.04 -0.33 -0.04 3.22 2.91 1d1hA1 TYR 4 H 0.16 0.29 0.15 -0.55 8.29 8.34 1d1hA1 TYR 4 HA -0.03 -0.06 0.22 -0.75 4.56 3.93 1d1hA1 TYR 4 HB2 0.02 0.09 0.12 -0.04 3.06 3.24 1d1hA1 TYR 4 HB3 -0.01 0.12 -0.03 -0.04 2.98 3.02 1d1hA1 TYR 4 HD2 0.07 0.04 0.03 -0.04 7.15 7.25 1d1hA1 TYR 4 HE2 0.23 0.00 0.02 -0.04 6.85 7.06 1d1hA1 LEU 5 H -1.13 0.06 0.09 -0.55 8.37 6.84 1d1hA1 LEU 5 HA -0.70 0.20 0.49 -0.75 4.35 3.58 1d1hA1 LEU 5 HB2 -1.30 -0.06 0.14 -0.04 1.64 0.38 1d1hA1 LEU 5 HB3 -0.41 0.01 0.16 -0.04 1.64 1.36 1d1hA1 LEU 5 HG -0.45 0.07 -0.05 -0.04 1.64 1.17 1d1hA1 LEU 5 HD13 -1.61 0.01 0.11 -0.04 0.93 -0.60 1d1hA1 LEU 5 HD23 -0.20 -0.00 0.01 -0.04 0.89 0.66 1d1hA1 PHE 6 H -0.33 0.48 0.41 -0.55 8.34 8.34 1d1hA1 PHE 6 HA -0.01 -0.06 0.32 -0.75 4.62 4.12 1d1hA1 PHE 6 HB2 -0.08 -0.08 -0.25 -0.04 3.15 2.70 1d1hA1 PHE 6 HB3 -0.03 0.20 0.43 -0.04 3.06 3.62 1d1hA1 PHE 6 HD2 0.15 -0.01 0.06 -0.04 7.28 7.44 1d1hA1 PHE 6 HE2 0.04 -0.00 0.02 -0.04 7.38 7.39 1d1hA1 PHE 6 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 1d1hA1 GLY 7 H -0.11 0.26 0.07 -0.55 8.43 8.11 1d1hA1 GLY 7 HA2 -0.04 0.13 0.80 -0.51 4.01 4.39 1d1hA1 GLY 7 HA3 -0.01 0.00 0.13 -0.51 4.01 3.62 1d1hA1 GLY 8 H -0.08 0.13 0.11 -0.55 8.43 8.04 1d1hA1 GLY 8 HA2 -0.07 0.07 0.32 -0.51 4.01 3.83 1d1hA1 GLY 8 HA3 -0.06 -0.01 0.31 -0.51 4.01 3.75 1d1hA1 CYS 9 H -0.02 0.66 0.40 -0.55 8.50 9.00 1d1hA1 CYS 9 HA -0.01 0.18 0.97 -0.75 4.58 4.97 1d1hA1 CYS 9 HB2 -0.00 0.03 -0.03 -0.04 2.97 2.94 1d1hA1 CYS 9 HB3 -0.01 0.10 -0.22 -0.04 2.97 2.80 1d1hA1 LYS 10 H -0.00 0.21 0.16 -0.55 8.42 8.23 1d1hA1 LYS 10 HA 0.00 0.14 0.56 -0.75 4.32 4.27 1d1hA1 LYS 10 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.85 1d1hA1 LYS 10 HB3 0.00 -0.01 0.09 -0.04 1.79 1.84 1d1hA1 LYS 10 HG2 -0.01 0.04 0.04 -0.04 1.46 1.50 1d1hA1 LYS 10 HG3 -0.00 0.01 0.02 -0.04 1.46 1.44 1d1hA1 LYS 10 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 1d1hA1 LYS 10 HD3 -0.01 0.02 -0.19 -0.04 1.68 1.47 1d1hA1 LYS 10 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.93 1d1hA1 LYS 10 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1d1hA1 THR 11 H 0.00 0.14 -0.11 -0.55 8.28 7.76 1d1hA1 THR 11 HA 0.02 0.19 0.42 -0.75 4.39 4.27 1d1hA1 THR 11 HB 0.00 0.12 0.13 -0.04 4.32 4.53 1d1hA1 THR 11 HG23 -0.00 0.04 -0.29 -0.04 1.22 0.93 1d1hA1 THR 12 H 0.00 0.22 0.17 -0.55 8.28 8.12 1d1hA1 THR 12 HA 0.01 -0.08 0.65 -0.75 4.39 4.21 1d1hA1 THR 12 HB -0.01 -0.02 0.18 -0.04 4.32 4.43 1d1hA1 THR 12 HG23 -0.00 0.02 0.01 -0.04 1.22 1.20 1d1hA1 SER 13 H -0.01 0.03 -0.13 -0.55 8.46 7.80 1d1hA1 SER 13 HA -0.02 0.25 0.59 -0.75 4.49 4.56 1d1hA1 SER 13 HB2 -0.01 0.06 0.14 -0.04 3.95 4.09 1d1hA1 SER 13 HB3 -0.01 -0.07 0.09 -0.04 3.93 3.90 1d1hA1 ASP 14 H -0.01 0.15 -0.94 -0.55 8.40 7.06 1d1hA1 ASP 14 HA -0.00 0.27 0.79 -0.75 4.63 4.93 1d1hA1 ASP 14 HB2 -0.00 0.01 0.10 -0.04 2.71 2.78 1d1hA1 ASP 14 HB3 -0.00 0.11 0.23 -0.04 2.70 3.00 1d1hA1 CYS 15 H -0.01 0.22 -0.17 -0.55 8.50 7.99 1d1hA1 CYS 15 HA -0.00 -0.04 1.01 -0.75 4.58 4.79 1d1hA1 CYS 15 HB2 -0.02 0.16 -0.21 -0.04 2.97 2.85 1d1hA1 CYS 15 HB3 -0.04 0.01 -0.05 -0.04 2.97 2.86 1d1hA1 CYS 16 H 0.04 0.22 -0.24 -0.55 8.50 7.97 1d1hA1 CYS 16 HA 0.05 0.07 0.22 -0.75 4.58 4.17 1d1hA1 CYS 16 HB2 0.20 -0.04 -0.07 -0.04 2.97 3.02 1d1hA1 CYS 16 HB3 0.20 -0.09 0.11 -0.04 2.97 3.15 1d1hA1 LYS 17 H 0.13 0.00 0.07 -0.55 8.42 8.07 1d1hA1 LYS 17 HA -0.12 0.31 0.75 -0.75 4.32 4.50 1d1hA1 LYS 17 HB2 0.00 -0.16 0.19 -0.04 1.87 1.87 1d1hA1 LYS 17 HB3 -0.28 0.07 0.01 -0.04 1.79 1.55 1d1hA1 LYS 17 HG2 -0.10 0.04 0.00 -0.04 1.46 1.36 1d1hA1 LYS 17 HG3 -0.05 0.07 -0.11 -0.04 1.46 1.33 1d1hA1 LYS 17 HD2 0.02 0.03 -0.01 -0.04 1.69 1.69 1d1hA1 LYS 17 HD3 0.07 -0.08 0.06 -0.04 1.68 1.68 1d1hA1 LYS 17 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1d1hA1 LYS 17 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 1d1hA1 HIS 18 H 0.20 0.04 0.09 -0.55 8.41 8.19 1d1hA1 HIS 18 HA 0.13 0.15 0.30 -0.75 4.63 4.46 1d1hA1 HIS 18 HB2 0.30 -0.06 0.05 -0.04 3.26 3.51 1d1hA1 HIS 18 HB3 -0.07 -0.04 0.04 -0.04 3.20 3.09 1d1hA1 HIS 18 HD2 0.04 -0.03 0.04 -0.04 6.97 6.97 1d1hA1 HIS 18 HE1 0.07 0.03 -0.01 -0.04 7.75 7.80 1d1hA1 LEU 19 H 0.24 -0.13 -1.02 -0.55 8.37 6.91 1d1hA1 LEU 19 HA 0.16 0.09 0.33 -0.75 4.35 4.18 1d1hA1 LEU 19 HB2 -0.00 -0.10 -0.32 -0.04 1.64 1.18 1d1hA1 LEU 19 HB3 -0.14 0.03 -0.34 -0.04 1.64 1.15 1d1hA1 LEU 19 HG -0.62 -0.08 -0.41 -0.04 1.64 0.49 1d1hA1 LEU 19 HD13 -0.32 0.06 -0.17 -0.04 0.93 0.45 1d1hA1 LEU 19 HD23 -0.79 -0.01 -0.57 -0.04 0.89 -0.52 1d1hA1 GLY 20 H -0.03 0.48 0.02 -0.55 8.43 8.35 1d1hA1 GLY 20 HA2 0.01 0.17 0.78 -0.51 4.01 4.46 1d1hA1 GLY 20 HA3 0.03 0.06 0.24 -0.51 4.01 3.84 1d1hA1 CYS 21 H 0.01 0.16 0.18 -0.55 8.50 8.30 1d1hA1 CYS 21 HA 0.02 0.21 0.62 -0.75 4.58 4.68 1d1hA1 CYS 21 HB2 0.01 0.15 -0.04 -0.04 2.97 3.04 1d1hA1 CYS 21 HB3 0.03 -0.27 -0.69 -0.04 2.97 1.99 1d1hA1 LYS 22 H 0.10 0.28 0.19 -0.55 8.42 8.44 1d1hA1 LYS 22 HA 0.19 0.17 0.86 -0.75 4.32 4.79 1d1hA1 LYS 22 HB2 0.14 -0.07 0.16 -0.04 1.87 2.06 1d1hA1 LYS 22 HB3 0.13 0.01 -0.06 -0.04 1.79 1.83 1d1hA1 LYS 22 HG2 0.08 0.15 -0.15 -0.04 1.46 1.50 1d1hA1 LYS 22 HG3 0.10 -0.01 -0.03 -0.04 1.46 1.48 1d1hA1 LYS 22 HD2 0.19 -0.04 0.01 -0.04 1.69 1.81 1d1hA1 LYS 22 HD3 0.09 0.07 -0.19 -0.04 1.68 1.61 1d1hA1 LYS 22 HE2 0.11 -0.03 -0.03 -0.04 2.99 3.00 1d1hA1 LYS 22 HE3 0.08 -0.00 -0.03 -0.04 2.99 3.00 1d1hA1 PHE 23 H 0.50 0.21 0.07 -0.55 8.34 8.57 1d1hA1 PHE 23 HA 0.00 0.07 0.32 -0.75 4.62 4.25 1d1hA1 PHE 23 HB2 -0.00 0.05 0.10 -0.04 3.15 3.26 1d1hA1 PHE 23 HB3 0.00 0.01 0.14 -0.04 3.06 3.17 1d1hA1 PHE 23 HD2 0.00 -0.05 0.06 -0.04 7.28 7.26 1d1hA1 PHE 23 HE2 0.01 0.00 0.02 -0.04 7.38 7.37 1d1hA1 PHE 23 HZ 0.00 0.00 0.02 -0.04 7.32 7.31 1d1hA1 ARG 24 H -0.01 0.26 0.41 -0.55 8.46 8.56 1d1hA1 ARG 24 HA -0.20 0.08 0.42 -0.75 4.34 3.88 1d1hA1 ARG 24 HB2 -0.14 -0.02 -0.01 -0.04 1.90 1.68 1d1hA1 ARG 24 HB3 -0.31 0.07 0.15 -0.04 1.80 1.67 1d1hA1 ARG 24 HG2 -0.46 0.23 -0.67 -0.04 1.67 0.73 1d1hA1 ARG 24 HG3 -0.06 0.03 -0.85 -0.04 1.67 0.75 1d1hA1 ARG 24 HD2 0.02 -0.04 -0.09 -0.04 3.22 3.07 1d1hA1 ARG 24 HD3 -0.08 0.02 -0.07 -0.04 3.22 3.05 1d1hA1 ASP 25 H -0.06 0.21 0.16 -0.55 8.40 8.17 1d1hA1 ASP 25 HA -0.26 0.14 0.52 -0.75 4.63 4.28 1d1hA1 ASP 25 HB2 -0.10 0.01 0.13 -0.04 2.71 2.70 1d1hA1 ASP 25 HB3 -1.36 -0.00 0.06 -0.04 2.70 1.35 1d1hA1 LYS 26 H -0.01 0.15 -0.03 -0.55 8.42 7.98 1d1hA1 LYS 26 HA -0.00 0.05 0.30 -0.75 4.32 3.91 1d1hA1 LYS 26 HB2 -0.10 0.06 -0.41 -0.04 1.87 1.39 1d1hA1 LYS 26 HB3 -0.11 0.03 0.24 -0.04 1.79 1.91 1d1hA1 LYS 26 HG2 -0.06 -0.03 0.00 -0.04 1.46 1.34 1d1hA1 LYS 26 HG3 -0.03 0.03 0.10 -0.04 1.46 1.51 1d1hA1 LYS 26 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 1d1hA1 LYS 26 HD3 -0.03 -0.05 -0.07 -0.04 1.68 1.49 1d1hA1 LYS 26 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1d1hA1 LYS 26 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1d1hA1 TYR 27 H 0.01 -0.04 -0.69 -0.55 8.29 7.02 1d1hA1 TYR 27 HA -0.16 0.25 0.45 -0.75 4.56 4.34 1d1hA1 TYR 27 HB2 -0.26 -0.23 -0.04 -0.04 3.06 2.50 1d1hA1 TYR 27 HB3 -0.36 0.10 -0.16 -0.04 2.98 2.52 1d1hA1 TYR 27 HD2 -0.02 -0.03 -0.14 -0.04 7.15 6.92 1d1hA1 TYR 27 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.80 1d1hA1 CYS 28 H -0.18 -0.01 0.13 -0.55 8.50 7.90 1d1hA1 CYS 28 HA -0.14 0.20 0.83 -0.75 4.58 4.72 1d1hA1 CYS 28 HB2 -0.22 0.14 0.18 -0.04 2.97 3.03 1d1hA1 CYS 28 HB3 -0.16 -0.12 -0.13 -0.04 2.97 2.52 1d1hA1 ALA 29 H -0.23 0.59 0.20 -0.55 8.40 8.42 1d1hA1 ALA 29 HA -0.62 0.08 0.99 -0.75 4.34 4.04 1d1hA1 ALA 29 HB3 -0.27 0.01 0.04 -0.04 1.41 1.15 1d1hA1 TRP 30 H -0.51 0.05 0.14 -0.55 7.97 7.11 1d1hA1 TRP 30 HA -0.02 0.18 0.34 -0.75 4.62 4.37 1d1hA1 TRP 30 HB2 -0.03 -0.02 0.08 -0.04 3.23 3.22 1d1hA1 TRP 30 HB3 0.01 0.01 0.06 -0.04 3.23 3.27 1d1hA1 TRP 30 HD1 -0.05 0.02 0.04 -0.04 7.22 7.19 1d1hA1 TRP 30 HE1 -0.09 0.02 0.02 -0.04 10.20 10.11 1d1hA1 TRP 30 HE3 0.02 0.36 -0.57 -0.04 7.59 7.36 1d1hA1 TRP 30 HZ2 -0.24 0.03 0.01 -0.04 7.44 7.20 1d1hA1 TRP 30 HZ3 0.00 -0.15 -0.20 -0.04 7.13 6.74 1d1hA1 TRP 30 HH2 -0.45 -0.02 -0.02 -0.04 7.19 6.67 1d1hA1 ASP 31 H 0.40 0.55 0.16 -0.55 8.40 8.97 1d1hA1 ASP 31 HA 0.15 -0.07 0.37 -0.75 4.63 4.32 1d1hA1 ASP 31 HB2 0.11 0.23 -0.42 -0.04 2.71 2.58 1d1hA1 ASP 31 HB3 0.11 -0.03 0.05 -0.04 2.70 2.79 1d1hA1 PHE 32 H 0.15 0.15 -0.01 -0.55 8.34 8.08 1d1hA1 PHE 32 HA -0.00 0.00 0.41 -0.75 4.62 4.28 1d1hA1 PHE 32 HB2 0.04 0.44 -0.00 -0.04 3.15 3.59 1d1hA1 PHE 32 HB3 0.10 -0.12 0.04 -0.04 3.06 3.03 1d1hA1 PHE 32 HD2 -0.13 -0.02 0.01 -0.04 7.28 7.09 1d1hA1 PHE 32 HE2 -0.08 -0.02 -0.03 -0.04 7.38 7.20 1d1hA1 PHE 32 HZ -0.05 -0.01 -0.03 -0.04 7.32 7.18 1d1hA1 THR 33 H -0.17 0.12 0.10 -0.55 8.28 7.77 1d1hA1 THR 33 HA -0.23 0.04 0.33 -0.75 4.39 3.77 1d1hA1 THR 33 HB -0.13 0.08 0.21 -0.04 4.32 4.44 1d1hA1 THR 33 HG23 -0.14 0.01 0.06 -0.04 1.22 1.12 1d1hA1 PHE 34 H 0.05 0.16 0.08 -0.55 8.34 8.08 1d1hA1 PHE 34 HA -0.02 0.15 0.76 -0.75 4.62 4.75 1d1hA1 PHE 34 HB2 -0.04 -0.04 0.17 -0.04 3.15 3.19 1d1hA1 PHE 34 HB3 -0.03 0.04 0.14 -0.04 3.06 3.16 1d1hA1 PHE 34 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.23 1d1hA1 PHE 34 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 1d1hA1 PHE 34 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 1d1hA1 SER 35 H 0.08 0.26 -0.04 -0.55 8.46 8.21 1d1hA1 SER 35 HA 0.05 0.13 0.29 -0.75 4.49 4.20 1d1hA1 SER 35 HB2 -0.01 0.15 -0.18 -0.04 3.95 3.86 1d1hA1 SER 35 HB3 -0.04 0.03 -0.17 -0.04 3.93 3.71