============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 -19.170 4.483 8.947 -99.200 -91.000 PHE 6 1.000 -14.375 5.251 9.340 -99.200 -91.000 TYR 13 0.840 -1.041 2.048 9.564 -99.200 -91.000 PHE 22 1.000 10.749 -2.080 -2.236 -99.200 -91.000 TRP 25 1.040 12.132 -4.112 2.562 -99.200 -91.000 TRP6 25 1.020 12.132 -5.357 0.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d0rA4 HIS 1 HA 0.08 -0.05 0.14 -0.75 4.63 4.04 1d0rA4 HIS 1 HB2 0.11 -0.15 0.08 -0.04 3.26 3.27 1d0rA4 HIS 1 HB3 0.06 -0.17 0.16 -0.04 3.20 3.21 1d0rA4 HIS 1 HD2 0.19 0.05 0.08 -0.04 6.97 7.25 1d0rA4 HIS 1 HE1 -0.21 0.00 0.04 -0.04 7.75 7.53 1d0rA4 ALA 2 H 0.13 0.03 0.05 -0.55 8.40 8.06 1d0rA4 ALA 2 HA 0.05 0.01 0.35 -0.75 4.34 4.00 1d0rA4 ALA 2 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1d0rA4 GLU 3 H 0.03 0.09 0.14 -0.55 8.60 8.31 1d0rA4 GLU 3 HA 0.02 0.02 0.32 -0.75 4.29 3.89 1d0rA4 GLU 3 HB2 0.02 -0.04 -0.01 -0.04 2.09 2.03 1d0rA4 GLU 3 HB3 0.03 0.06 -0.11 -0.04 1.99 1.93 1d0rA4 GLU 3 HG2 0.01 0.00 0.17 -0.04 2.34 2.48 1d0rA4 GLU 3 HG3 0.01 0.00 0.11 -0.04 2.34 2.42 1d0rA4 GLY 4 H 0.04 0.28 -0.74 -0.55 8.43 7.47 1d0rA4 GLY 4 HA2 0.01 -0.03 0.28 -0.51 4.01 3.76 1d0rA4 GLY 4 HA3 0.01 0.02 0.70 -0.51 4.01 4.23 1d0rA4 THR 5 H 0.02 0.24 -0.26 -0.55 8.28 7.74 1d0rA4 THR 5 HA 0.02 -0.06 0.29 -0.75 4.39 3.88 1d0rA4 THR 5 HB 0.08 -0.07 0.06 -0.04 4.32 4.34 1d0rA4 THR 5 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1d0rA4 PHE 6 H 0.09 0.10 0.11 -0.55 8.34 8.09 1d0rA4 PHE 6 HA -0.14 -0.19 0.59 -0.75 4.62 4.12 1d0rA4 PHE 6 HB2 -0.41 -0.06 0.15 -0.04 3.15 2.79 1d0rA4 PHE 6 HB3 -1.36 0.12 0.24 -0.04 3.06 2.01 1d0rA4 PHE 6 HD2 -0.36 0.01 0.03 -0.04 7.28 6.92 1d0rA4 PHE 6 HE2 -0.05 -0.01 -0.01 -0.04 7.38 7.28 1d0rA4 PHE 6 HZ -0.04 -0.01 -0.00 -0.04 7.32 7.23 1d0rA4 THR 7 H -0.42 -0.03 0.35 -0.55 8.28 7.64 1d0rA4 THR 7 HA -0.50 -0.02 0.36 -0.75 4.39 3.47 1d0rA4 THR 7 HB -0.15 0.32 0.16 -0.04 4.32 4.61 1d0rA4 THR 7 HG23 -0.08 0.03 -0.31 -0.04 1.22 0.82 1d0rA4 SER 8 H -0.16 0.55 0.22 -0.55 8.46 8.52 1d0rA4 SER 8 HA -0.07 0.06 0.39 -0.75 4.49 4.12 1d0rA4 SER 8 HB2 -0.03 0.03 0.04 -0.04 3.95 3.95 1d0rA4 SER 8 HB3 -0.04 0.17 0.18 -0.04 3.93 4.20 1d0rA4 ASP 9 H -0.13 0.03 -0.23 -0.55 8.40 7.52 1d0rA4 ASP 9 HA -0.01 0.09 0.41 -0.75 4.63 4.37 1d0rA4 ASP 9 HB2 0.01 0.06 0.09 -0.04 2.71 2.84 1d0rA4 ASP 9 HB3 -0.10 -0.02 0.12 -0.04 2.70 2.66 1d0rA4 VAL 10 H -0.12 0.09 0.05 -0.55 8.24 7.71 1d0rA4 VAL 10 HA 0.00 0.04 0.34 -0.75 4.13 3.76 1d0rA4 VAL 10 HB -0.12 -0.03 0.15 -0.04 2.12 2.07 1d0rA4 VAL 10 HG13 -0.17 0.06 0.01 -0.04 0.97 0.84 1d0rA4 VAL 10 HG23 -0.02 0.01 0.00 -0.04 0.95 0.90 1d0rA4 SER 11 H -0.09 0.48 -0.43 -0.55 8.46 7.88 1d0rA4 SER 11 HA -0.02 0.00 0.46 -0.75 4.49 4.19 1d0rA4 SER 11 HB2 -0.06 0.00 -0.01 -0.04 3.95 3.84 1d0rA4 SER 11 HB3 -0.06 0.09 -0.03 -0.04 3.93 3.89 1d0rA4 SER 12 H -0.02 0.62 0.12 -0.55 8.46 8.63 1d0rA4 SER 12 HA -0.02 -0.08 0.42 -0.75 4.49 4.05 1d0rA4 SER 12 HB2 -0.01 0.08 0.25 -0.04 3.95 4.24 1d0rA4 SER 12 HB3 0.02 0.05 0.26 -0.04 3.93 4.22 1d0rA4 TYR 13 H 0.11 0.63 -0.31 -0.55 8.29 8.17 1d0rA4 TYR 13 HA -0.02 -0.01 0.33 -0.75 4.56 4.11 1d0rA4 TYR 13 HB2 -0.02 -0.06 -0.02 -0.04 3.06 2.92 1d0rA4 TYR 13 HB3 -0.02 0.18 0.04 -0.04 2.98 3.13 1d0rA4 TYR 13 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.03 1d0rA4 TYR 13 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1d0rA4 LEU 14 H 0.03 0.52 -0.34 -0.55 8.37 8.03 1d0rA4 LEU 14 HA -0.09 0.07 0.72 -0.75 4.35 4.30 1d0rA4 LEU 14 HB2 0.02 0.18 0.33 -0.04 1.64 2.12 1d0rA4 LEU 14 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.61 1d0rA4 LEU 14 HG 0.03 -0.04 0.05 -0.04 1.64 1.64 1d0rA4 LEU 14 HD13 0.18 0.07 -0.09 -0.04 0.93 1.04 1d0rA4 LEU 14 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1d0rA4 GLU 15 H -0.03 0.58 0.20 -0.55 8.60 8.80 1d0rA4 GLU 15 HA -0.04 0.03 0.40 -0.75 4.29 3.93 1d0rA4 GLU 15 HB2 -0.04 0.02 0.02 -0.04 2.09 2.05 1d0rA4 GLU 15 HB3 -0.04 -0.00 0.07 -0.04 1.99 1.98 1d0rA4 GLU 15 HG2 -0.03 0.04 -0.25 -0.04 2.34 2.06 1d0rA4 GLU 15 HG3 -0.03 -0.00 -0.02 -0.04 2.34 2.24 1d0rA4 GLY 16 H -0.07 0.38 -0.25 -0.55 8.43 7.95 1d0rA4 GLY 16 HA2 -0.08 -0.07 0.36 -0.51 4.01 3.71 1d0rA4 GLY 16 HA3 -0.11 0.21 0.26 -0.51 4.01 3.86 1d0rA4 GLN 17 H -0.15 0.34 -0.70 -0.55 8.47 7.41 1d0rA4 GLN 17 HA -0.17 -0.02 0.41 -0.75 4.36 3.81 1d0rA4 GLN 17 HB2 -0.14 0.07 0.29 -0.04 2.15 2.33 1d0rA4 GLN 17 HB3 -0.07 0.01 0.17 -0.04 2.02 2.09 1d0rA4 GLN 17 HG2 -0.03 -0.02 -0.01 -0.04 2.40 2.30 1d0rA4 GLN 17 HG3 -0.05 -0.08 -0.12 -0.04 2.39 2.11 1d0rA4 GLN 17 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 1d0rA4 GLN 17 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 1d0rA4 ALA 18 H -0.07 0.39 -0.23 -0.55 8.40 7.94 1d0rA4 ALA 18 HA -0.03 -0.01 0.35 -0.75 4.34 3.90 1d0rA4 ALA 18 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 1d0rA4 ALA 19 H -0.09 0.38 -0.34 -0.55 8.40 7.80 1d0rA4 ALA 19 HA -0.15 0.05 0.67 -0.75 4.34 4.15 1d0rA4 ALA 19 HB3 -0.10 0.02 0.11 -0.04 1.41 1.39 1d0rA4 LYS 20 H -0.10 0.71 0.12 -0.55 8.42 8.60 1d0rA4 LYS 20 HA -0.06 -0.03 0.33 -0.75 4.32 3.81 1d0rA4 LYS 20 HB2 -0.11 0.15 0.22 -0.04 1.87 2.09 1d0rA4 LYS 20 HB3 -0.07 -0.03 -0.02 -0.04 1.79 1.62 1d0rA4 LYS 20 HG2 -0.09 -0.05 -0.01 -0.04 1.46 1.27 1d0rA4 LYS 20 HG3 -0.12 0.04 -0.08 -0.04 1.46 1.27 1d0rA4 LYS 20 HD2 -0.39 -0.05 -0.06 -0.04 1.69 1.16 1d0rA4 LYS 20 HD3 -0.33 0.01 -0.35 -0.04 1.68 0.97 1d0rA4 LYS 20 HE2 -0.19 -0.02 0.02 -0.04 2.99 2.75 1d0rA4 LYS 20 HE3 -0.20 -0.05 -0.01 -0.04 2.99 2.69 1d0rA4 GLU 21 H -0.06 0.62 -0.25 -0.55 8.60 8.37 1d0rA4 GLU 21 HA 0.05 0.00 0.36 -0.75 4.29 3.95 1d0rA4 GLU 21 HB2 0.04 0.01 0.07 -0.04 2.09 2.17 1d0rA4 GLU 21 HB3 -0.01 0.15 0.06 -0.04 1.99 2.16 1d0rA4 GLU 21 HG2 0.23 -0.00 -0.00 -0.04 2.34 2.52 1d0rA4 GLU 21 HG3 0.45 -0.01 -0.13 -0.04 2.34 2.61 1d0rA4 PHE 22 H -0.25 0.40 -0.10 -0.55 8.34 7.84 1d0rA4 PHE 22 HA -2.65 -0.01 0.50 -0.75 4.62 1.71 1d0rA4 PHE 22 HB2 -1.01 0.03 0.20 -0.04 3.15 2.32 1d0rA4 PHE 22 HB3 -0.52 0.12 0.24 -0.04 3.06 2.86 1d0rA4 PHE 22 HD2 -0.87 0.03 -0.17 -0.04 7.28 6.23 1d0rA4 PHE 22 HE2 -0.04 -0.00 -0.02 -0.04 7.38 7.28 1d0rA4 PHE 22 HZ -0.00 -0.00 -0.00 -0.04 7.32 7.27 1d0rA4 ILE 23 H -0.07 0.65 -0.09 -0.55 8.25 8.19 1d0rA4 ILE 23 HA 0.06 -0.02 0.33 -0.75 4.18 3.79 1d0rA4 ILE 23 HB -0.03 0.13 0.08 -0.04 1.89 2.04 1d0rA4 ILE 23 HG12 0.02 -0.04 -0.01 -0.04 1.49 1.42 1d0rA4 ILE 23 HG13 -0.02 0.09 -0.04 -0.04 1.21 1.21 1d0rA4 ILE 23 HG23 0.00 -0.02 0.01 -0.04 0.93 0.88 1d0rA4 ILE 23 HD13 -0.05 -0.03 -0.17 -0.04 0.88 0.58 1d0rA4 ALA 24 H -0.08 0.24 -1.00 -0.55 8.40 7.01 1d0rA4 ALA 24 HA 0.03 0.08 0.77 -0.75 4.34 4.46 1d0rA4 ALA 24 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 1d0rA4 TRP 25 H 0.10 0.51 0.21 -0.55 7.97 8.24 1d0rA4 TRP 25 HA -0.10 -0.00 0.46 -0.75 4.62 4.22 1d0rA4 TRP 25 HB2 -0.47 0.16 0.29 -0.04 3.23 3.16 1d0rA4 TRP 25 HB3 -0.27 0.04 0.05 -0.04 3.23 3.02 1d0rA4 TRP 25 HD1 -0.07 0.02 0.11 -0.04 7.22 7.24 1d0rA4 TRP 25 HE1 -0.01 -0.04 -0.13 -0.04 10.20 9.98 1d0rA4 TRP 25 HE3 -0.60 0.00 0.05 -0.04 7.59 7.00 1d0rA4 TRP 25 HZ2 0.07 -0.00 -0.00 -0.04 7.44 7.46 1d0rA4 TRP 25 HZ3 0.08 -0.01 0.02 -0.04 7.13 7.18 1d0rA4 TRP 25 HH2 0.14 -0.01 0.02 -0.04 7.19 7.30 1d0rA4 LEU 26 H 0.06 0.31 -0.12 -0.55 8.37 8.07 1d0rA4 LEU 26 HA 0.02 -0.22 0.34 -0.75 4.35 3.73 1d0rA4 LEU 26 HB2 0.01 -0.01 0.09 -0.04 1.64 1.69 1d0rA4 LEU 26 HB3 -0.02 0.03 0.08 -0.04 1.64 1.69 1d0rA4 LEU 26 HG 0.02 0.01 -0.26 -0.04 1.64 1.37 1d0rA4 LEU 26 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 1d0rA4 LEU 26 HD23 0.01 0.05 -0.31 -0.04 0.89 0.60 1d0rA4 VAL 27 H 0.04 0.44 -0.63 -0.55 8.24 7.54 1d0rA4 VAL 27 HA 0.01 0.13 0.81 -0.75 4.13 4.33 1d0rA4 VAL 27 HB 0.03 0.08 0.13 -0.04 2.12 2.31 1d0rA4 VAL 27 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 1d0rA4 VAL 27 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.81 1d0rA4 LYS 28 H 0.05 0.48 0.18 -0.55 8.42 8.57 1d0rA4 LYS 28 HA 0.02 -0.00 0.42 -0.75 4.32 3.99 1d0rA4 LYS 28 HB2 0.06 0.01 0.14 -0.04 1.87 2.03 1d0rA4 LYS 28 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 1d0rA4 LYS 28 HG2 0.05 -0.03 0.02 -0.04 1.46 1.46 1d0rA4 LYS 28 HG3 0.07 0.10 -0.03 -0.04 1.46 1.56 1d0rA4 LYS 28 HD2 0.12 -0.02 -0.04 -0.04 1.69 1.71 1d0rA4 LYS 28 HD3 0.25 -0.00 -0.19 -0.04 1.68 1.69 1d0rA4 LYS 28 HE2 0.05 0.02 -0.03 -0.04 2.99 2.99 1d0rA4 LYS 28 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1d0rA4 GLY 29 H -0.01 0.44 -0.02 -0.55 8.43 8.29 1d0rA4 GLY 29 HA2 -0.04 0.12 0.66 -0.51 4.01 4.25 1d0rA4 GLY 29 HA3 -0.07 -0.04 0.22 -0.51 4.01 3.61 1d0rA4 ARG 30 H -0.02 0.27 -0.05 -0.55 8.46 8.11 1d0rA4 ARG 30 HA -0.00 0.24 0.08 -0.75 4.34 3.90 1d0rA4 ARG 30 HB2 -0.02 0.08 0.15 -0.04 1.90 2.08 1d0rA4 ARG 30 HB3 -0.03 0.12 0.25 -0.04 1.80 2.09 1d0rA4 ARG 30 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 1d0rA4 ARG 30 HG3 -0.01 0.01 0.06 -0.04 1.67 1.69 1d0rA4 ARG 30 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 1d0rA4 ARG 30 HD3 -0.02 0.04 0.04 -0.04 3.22 3.24