============================================================================= 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 1 0.840 20.773 -9.649 -1.541 -99.200 -91.000 PHE 6 1.000 2.408 -9.903 5.401 -99.200 -91.000 TYR 14 0.840 4.937 10.778 -5.491 -99.200 -91.000 PHE 21 1.000 5.447 -13.638 -1.432 -99.200 -91.000 TYR 23 0.840 0.341 -9.396 0.656 -99.200 -91.000 TYR 24 0.840 -3.677 -4.419 -3.948 -99.200 -91.000 PHE 29 1.000 -6.832 11.735 1.514 -99.200 -91.000 PHE 34 1.000 4.277 9.240 2.878 -99.200 -91.000 PHE 42 1.000 -9.963 -16.062 -2.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcvA5 TYR 1 HA 0.01 0.01 0.22 -0.75 4.56 4.05 2dcvA5 TYR 1 HB2 0.01 -0.04 0.06 -0.04 3.06 3.04 2dcvA5 TYR 1 HB3 0.01 0.02 -0.08 -0.04 2.98 2.89 2dcvA5 TYR 1 HD2 0.00 -0.00 0.02 -0.04 7.15 7.13 2dcvA5 TYR 1 HE2 0.00 0.00 0.01 -0.04 6.85 6.83 2dcvA5 VAL 2 H 0.13 0.21 0.04 -0.55 8.24 8.07 2dcvA5 VAL 2 HA 0.09 0.20 0.72 -0.75 4.13 4.38 2dcvA5 VAL 2 HB 0.09 -0.03 0.18 -0.04 2.12 2.33 2dcvA5 VAL 2 HG13 0.08 0.01 -0.05 -0.04 0.97 0.97 2dcvA5 VAL 2 HG23 0.06 0.00 -0.01 -0.04 0.95 0.96 2dcvA5 SER 3 H 0.04 0.17 -0.57 -0.55 8.46 7.55 2dcvA5 SER 3 HA 0.01 0.02 0.51 -0.75 4.49 4.28 2dcvA5 SER 3 HB2 0.01 0.02 0.04 -0.04 3.95 3.99 2dcvA5 SER 3 HB3 0.00 0.00 0.00 -0.04 3.93 3.90 2dcvA5 CYS 4 H -0.00 0.18 0.21 -0.55 8.50 8.34 2dcvA5 CYS 4 HA 0.00 0.24 0.59 -0.75 4.58 4.67 2dcvA5 CYS 4 HB2 -0.02 -0.09 -0.23 -0.04 2.97 2.59 2dcvA5 CYS 4 HB3 0.02 0.12 -0.30 -0.04 2.97 2.77 2dcvA5 LEU 5 H -0.02 0.24 0.06 -0.55 8.37 8.12 2dcvA5 LEU 5 HA 0.01 0.14 0.78 -0.75 4.35 4.52 2dcvA5 LEU 5 HB2 -0.01 -0.06 0.00 -0.04 1.64 1.54 2dcvA5 LEU 5 HB3 0.00 0.04 -0.12 -0.04 1.64 1.53 2dcvA5 LEU 5 HG 0.00 -0.01 -0.21 -0.04 1.64 1.38 2dcvA5 LEU 5 HD13 -0.01 0.04 -0.16 -0.04 0.93 0.76 2dcvA5 LEU 5 HD23 0.01 0.00 -0.07 -0.04 0.89 0.80 2dcvA5 PHE 6 H 0.08 0.16 0.11 -0.55 8.34 8.14 2dcvA5 PHE 6 HA -0.42 0.13 0.69 -0.75 4.62 4.26 2dcvA5 PHE 6 HB2 -0.17 0.02 0.01 -0.04 3.15 2.96 2dcvA5 PHE 6 HB3 -0.11 0.10 -0.06 -0.04 3.06 2.95 2dcvA5 PHE 6 HD2 -0.32 0.07 -0.03 -0.04 7.28 6.97 2dcvA5 PHE 6 HE2 -0.23 0.02 0.00 -0.04 7.38 7.13 2dcvA5 PHE 6 HZ -0.05 0.01 0.01 -0.04 7.32 7.25 2dcvA5 ARG 7 H -1.38 0.09 0.06 -0.55 8.46 6.68 2dcvA5 ARG 7 HA -0.07 0.21 0.28 -0.75 4.34 4.00 2dcvA5 ARG 7 HB2 -0.08 0.05 0.06 -0.04 1.90 1.88 2dcvA5 ARG 7 HB3 -0.03 -0.07 0.08 -0.04 1.80 1.74 2dcvA5 ARG 7 HG2 -0.67 0.01 0.07 -0.04 1.67 1.04 2dcvA5 ARG 7 HG3 -0.81 -0.05 0.14 -0.04 1.67 0.91 2dcvA5 ARG 7 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.13 2dcvA5 ARG 7 HD3 0.02 0.00 0.01 -0.04 3.22 3.22 2dcvA5 GLY 8 H 0.00 0.68 0.42 -0.55 8.43 8.98 2dcvA5 GLY 8 HA2 0.02 -0.01 0.38 -0.51 4.01 3.90 2dcvA5 GLY 8 HA3 0.03 0.10 0.69 -0.51 4.01 4.32 2dcvA5 ALA 9 H 0.02 0.09 0.22 -0.55 8.40 8.18 2dcvA5 ALA 9 HA 0.04 0.21 0.93 -0.75 4.34 4.77 2dcvA5 ALA 9 HB3 0.04 0.03 -0.00 -0.04 1.41 1.43 2dcvA5 ARG 10 H 0.04 0.15 0.17 -0.55 8.46 8.27 2dcvA5 ARG 10 HA 0.06 0.30 0.88 -0.75 4.34 4.83 2dcvA5 ARG 10 HB2 0.06 -0.01 0.13 -0.04 1.90 2.04 2dcvA5 ARG 10 HB3 0.10 -0.02 0.06 -0.04 1.80 1.90 2dcvA5 ARG 10 HG2 0.17 -0.05 -0.03 -0.04 1.67 1.71 2dcvA5 ARG 10 HG3 0.14 0.15 0.09 -0.04 1.67 2.01 2dcvA5 ARG 10 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.19 2dcvA5 ARG 10 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.18 2dcvA5 CYS 11 H 0.03 0.53 0.12 -0.55 8.50 8.64 2dcvA5 CYS 11 HA -0.04 0.09 0.65 -0.75 4.58 4.52 2dcvA5 CYS 11 HB2 -0.05 0.10 -0.12 -0.04 2.97 2.86 2dcvA5 CYS 11 HB3 -0.01 0.05 -0.35 -0.04 2.97 2.62 2dcvA5 ARG 12 H -0.28 0.15 0.10 -0.55 8.46 7.87 2dcvA5 ARG 12 HA -0.49 0.08 0.93 -0.75 4.34 4.11 2dcvA5 ARG 12 HB2 -1.04 0.21 0.22 -0.04 1.90 1.25 2dcvA5 ARG 12 HB3 -2.66 -0.05 0.05 -0.04 1.80 -0.90 2dcvA5 ARG 12 HG2 -0.34 -0.08 -0.24 -0.04 1.67 0.97 2dcvA5 ARG 12 HG3 -0.44 0.06 -0.16 -0.04 1.67 1.08 2dcvA5 ARG 12 HD2 -0.48 -0.04 -0.01 -0.04 3.22 2.65 2dcvA5 ARG 12 HD3 -0.17 -0.04 0.03 -0.04 3.22 3.00 2dcvA5 VAL 13 H -0.48 0.41 0.18 -0.55 8.24 7.80 2dcvA5 VAL 13 HA -0.28 0.10 0.35 -0.75 4.13 3.54 2dcvA5 VAL 13 HB -0.57 0.04 0.02 -0.04 2.12 1.57 2dcvA5 VAL 13 HG13 -0.30 0.00 0.00 -0.04 0.97 0.64 2dcvA5 VAL 13 HG23 -1.63 0.02 0.13 -0.04 0.95 -0.57 2dcvA5 TYR 14 H -0.59 0.05 -0.11 -0.55 8.29 7.10 2dcvA5 TYR 14 HA -0.07 0.21 0.64 -0.75 4.56 4.60 2dcvA5 TYR 14 HB2 -0.07 -0.04 0.06 -0.04 3.06 2.97 2dcvA5 TYR 14 HB3 -0.04 0.04 0.16 -0.04 2.98 3.09 2dcvA5 TYR 14 HD2 -0.05 0.04 -0.01 -0.04 7.15 7.09 2dcvA5 TYR 14 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 2dcvA5 SER 15 H -0.15 0.30 -0.90 -0.55 8.46 7.16 2dcvA5 SER 15 HA -0.05 -0.02 0.35 -0.75 4.49 4.01 2dcvA5 SER 15 HB2 -0.17 -0.18 0.13 -0.04 3.95 3.69 2dcvA5 SER 15 HB3 -0.08 0.19 -0.08 -0.04 3.93 3.92 2dcvA5 GLY 16 H -0.02 -0.01 0.07 -0.55 8.43 7.93 2dcvA5 GLY 16 HA2 -0.00 0.11 0.42 -0.51 4.01 4.03 2dcvA5 GLY 16 HA3 -0.00 -0.09 0.42 -0.51 4.01 3.82 2dcvA5 ARG 17 H -0.00 0.02 0.11 -0.55 8.46 8.04 2dcvA5 ARG 17 HA 0.00 0.04 0.42 -0.75 4.34 4.04 2dcvA5 ARG 17 HB2 -0.00 -0.06 0.15 -0.04 1.90 1.94 2dcvA5 ARG 17 HB3 0.00 0.14 0.02 -0.04 1.80 1.92 2dcvA5 ARG 17 HG2 0.01 0.06 0.04 -0.04 1.67 1.74 2dcvA5 ARG 17 HG3 0.01 -0.10 0.12 -0.04 1.67 1.66 2dcvA5 ARG 17 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 2dcvA5 ARG 17 HD3 -0.00 0.00 0.04 -0.04 3.22 3.22 2dcvA5 SER 18 H 0.01 0.03 0.14 -0.55 8.46 8.09 2dcvA5 SER 18 HA 0.01 0.09 0.38 -0.75 4.49 4.21 2dcvA5 SER 18 HB2 0.03 0.02 0.11 -0.04 3.95 4.06 2dcvA5 SER 18 HB3 0.03 -0.05 0.19 -0.04 3.93 4.06 2dcvA5 CYS 19 H 0.03 0.04 0.07 -0.55 8.50 8.09 2dcvA5 CYS 19 HA -0.00 -0.12 0.44 -0.75 4.58 4.15 2dcvA5 CYS 19 HB2 0.06 0.15 -0.39 -0.04 2.97 2.75 2dcvA5 CYS 19 HB3 0.02 0.02 -0.07 -0.04 2.97 2.90 2dcvA5 CYS 20 H -0.11 0.58 0.15 -0.55 8.50 8.57 2dcvA5 CYS 20 HA -0.05 0.07 0.29 -0.75 4.58 4.14 2dcvA5 CYS 20 HB2 -0.58 0.00 -0.06 -0.04 2.97 2.29 2dcvA5 CYS 20 HB3 -0.60 -0.03 0.03 -0.04 2.97 2.33 2dcvA5 PHE 21 H -0.10 0.10 0.09 -0.55 8.34 7.88 2dcvA5 PHE 21 HA 0.06 0.04 0.43 -0.75 4.62 4.40 2dcvA5 PHE 21 HB2 0.05 0.01 0.02 -0.04 3.15 3.19 2dcvA5 PHE 21 HB3 0.04 0.04 0.12 -0.04 3.06 3.22 2dcvA5 PHE 21 HD2 0.06 0.03 0.00 -0.04 7.28 7.32 2dcvA5 PHE 21 HE2 0.06 0.02 0.01 -0.04 7.38 7.43 2dcvA5 PHE 21 HZ 0.05 0.01 0.01 -0.04 7.32 7.34 2dcvA5 GLY 22 H 0.13 0.16 0.23 -0.55 8.43 8.41 2dcvA5 GLY 22 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 2dcvA5 GLY 22 HA3 0.04 0.12 0.64 -0.51 4.01 4.29 2dcvA5 TYR 23 H 0.08 0.42 0.00 -0.55 8.29 8.24 2dcvA5 TYR 23 HA -0.46 0.07 0.88 -0.75 4.56 4.30 2dcvA5 TYR 23 HB2 -0.19 0.09 -0.17 -0.04 3.06 2.75 2dcvA5 TYR 23 HB3 -0.22 0.04 -0.17 -0.04 2.98 2.58 2dcvA5 TYR 23 HD2 -0.32 0.03 -0.71 -0.04 7.15 6.12 2dcvA5 TYR 23 HE2 -0.42 0.01 -0.02 -0.04 6.85 6.37 2dcvA5 TYR 24 H -0.54 0.56 0.21 -0.55 8.29 7.96 2dcvA5 TYR 24 HA 0.01 0.17 0.93 -0.75 4.56 4.91 2dcvA5 TYR 24 HB2 -0.03 -0.01 0.04 -0.04 3.06 3.02 2dcvA5 TYR 24 HB3 -0.02 0.02 -0.05 -0.04 2.98 2.89 2dcvA5 TYR 24 HD2 -0.03 -0.09 -0.15 -0.04 7.15 6.83 2dcvA5 TYR 24 HE2 -0.05 -0.07 -0.07 -0.04 6.85 6.62 2dcvA5 CYS 25 H 0.12 0.20 0.11 -0.55 8.50 8.37 2dcvA5 CYS 25 HA 0.07 0.15 0.93 -0.75 4.58 4.98 2dcvA5 CYS 25 HB2 0.01 -0.02 -0.16 -0.04 2.97 2.76 2dcvA5 CYS 25 HB3 -0.02 0.02 0.02 -0.04 2.97 2.95 2dcvA5 ARG 26 H 0.03 0.50 0.20 -0.55 8.46 8.63 2dcvA5 ARG 26 HA -0.10 0.10 0.90 -0.75 4.34 4.49 2dcvA5 ARG 26 HB2 -0.02 0.06 0.15 -0.04 1.90 2.05 2dcvA5 ARG 26 HB3 -0.07 0.08 0.01 -0.04 1.80 1.78 2dcvA5 ARG 26 HG2 -0.25 -0.08 -0.34 -0.04 1.67 0.95 2dcvA5 ARG 26 HG3 -0.15 0.02 -0.06 -0.04 1.67 1.44 2dcvA5 ARG 26 HD2 -0.39 0.00 -0.06 -0.04 3.22 2.73 2dcvA5 ARG 26 HD3 -0.15 0.03 -0.03 -0.04 3.22 3.03 2dcvA5 ARG 27 H -0.10 0.11 0.05 -0.55 8.46 7.97 2dcvA5 ARG 27 HA -0.11 0.05 0.18 -0.75 4.34 3.71 2dcvA5 ARG 27 HB2 -0.20 -0.13 -0.07 -0.04 1.90 1.47 2dcvA5 ARG 27 HB3 -0.16 0.05 -0.09 -0.04 1.80 1.55 2dcvA5 ARG 27 HG2 -0.09 0.01 -0.15 -0.04 1.67 1.40 2dcvA5 ARG 27 HG3 -0.13 0.04 -0.20 -0.04 1.67 1.34 2dcvA5 ARG 27 HD2 -0.12 0.04 0.00 -0.04 3.22 3.10 2dcvA5 ARG 27 HD3 -0.09 0.03 -0.03 -0.04 3.22 3.09 2dcvA5 ASP 28 H -0.19 0.24 0.11 -0.55 8.40 8.01 2dcvA5 ASP 28 HA 0.00 0.07 0.48 -0.75 4.63 4.43 2dcvA5 ASP 28 HB2 -0.57 -0.14 0.28 -0.04 2.71 2.24 2dcvA5 ASP 28 HB3 0.07 0.01 0.04 -0.04 2.70 2.78 2dcvA5 PHE 29 H -0.62 0.05 0.01 -0.55 8.34 7.23 2dcvA5 PHE 29 HA -0.01 0.22 0.53 -0.75 4.62 4.61 2dcvA5 PHE 29 HB2 -0.00 0.08 -0.04 -0.04 3.15 3.15 2dcvA5 PHE 29 HB3 -0.00 0.11 -0.05 -0.04 3.06 3.07 2dcvA5 PHE 29 HD2 0.01 0.11 -0.41 -0.04 7.28 6.95 2dcvA5 PHE 29 HE2 0.02 0.05 -0.09 -0.04 7.38 7.32 2dcvA5 PHE 29 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2dcvA5 PRO 30 HA 0.02 -0.01 0.36 -0.51 4.44 4.31 2dcvA5 PRO 30 HB2 0.08 0.04 0.20 -0.04 2.28 2.56 2dcvA5 PRO 30 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 2dcvA5 PRO 30 HG2 0.05 0.05 0.09 -0.04 2.03 2.19 2dcvA5 PRO 30 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 2dcvA5 PRO 30 HD2 0.18 0.12 0.15 -0.04 3.68 4.08 2dcvA5 PRO 30 HD3 0.11 0.17 0.16 -0.04 3.65 4.04 2dcvA5 GLY 31 H -0.03 0.05 0.38 -0.55 8.43 8.29 2dcvA5 GLY 31 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2dcvA5 GLY 31 HA3 0.07 0.19 0.93 -0.51 4.01 4.69 2dcvA5 SER 32 H -0.17 0.06 0.27 -0.55 8.46 8.07 2dcvA5 SER 32 HA -0.27 0.23 0.83 -0.75 4.49 4.53 2dcvA5 SER 32 HB2 -1.43 0.05 0.12 -0.04 3.95 2.66 2dcvA5 SER 32 HB3 -0.43 -0.07 0.14 -0.04 3.93 3.54 2dcvA5 ILE 33 H -0.10 0.05 0.26 -0.55 8.25 7.92 2dcvA5 ILE 33 HA -0.07 0.23 1.00 -0.75 4.18 4.58 2dcvA5 ILE 33 HB 0.14 0.09 -0.00 -0.04 1.89 2.07 2dcvA5 ILE 33 HG12 0.67 0.02 -0.06 -0.04 1.49 2.08 2dcvA5 ILE 33 HG13 0.10 -0.11 0.06 -0.04 1.21 1.22 2dcvA5 ILE 33 HG23 0.20 -0.00 0.09 -0.04 0.93 1.18 2dcvA5 ILE 33 HD13 0.32 0.01 0.02 -0.04 0.88 1.20 2dcvA5 PHE 34 H 0.11 0.03 0.27 -0.55 8.34 8.20 2dcvA5 PHE 34 HA -0.09 0.15 0.96 -0.75 4.62 4.90 2dcvA5 PHE 34 HB2 -0.05 -0.02 0.08 -0.04 3.15 3.11 2dcvA5 PHE 34 HB3 -0.04 0.12 -0.02 -0.04 3.06 3.08 2dcvA5 PHE 34 HD2 -0.02 -0.11 -0.29 -0.04 7.28 6.83 2dcvA5 PHE 34 HE2 0.02 0.03 -0.07 -0.04 7.38 7.31 2dcvA5 PHE 34 HZ 0.02 0.04 -0.05 -0.04 7.32 7.29 2dcvA5 GLY 35 H -0.01 0.49 0.13 -0.55 8.43 8.49 2dcvA5 GLY 35 HA2 0.01 0.09 0.69 -0.51 4.01 4.29 2dcvA5 GLY 35 HA3 -0.04 0.21 0.46 -0.51 4.01 4.13 2dcvA5 THR 36 H 0.00 0.55 0.27 -0.55 8.28 8.56 2dcvA5 THR 36 HA 0.03 0.35 1.12 -0.75 4.39 5.14 2dcvA5 THR 36 HB 0.03 -0.01 -0.01 -0.04 4.32 4.29 2dcvA5 THR 36 HG23 0.03 -0.01 0.04 -0.04 1.22 1.24 2dcvA5 CYS 37 H 0.03 0.43 0.30 -0.55 8.50 8.71 2dcvA5 CYS 37 HA 0.07 0.15 0.88 -0.75 4.58 4.93 2dcvA5 CYS 37 HB2 0.02 -0.03 -0.11 -0.04 2.97 2.81 2dcvA5 CYS 37 HB3 0.01 0.05 0.02 -0.04 2.97 3.01 2dcvA5 SER 38 H 0.17 0.49 0.32 -0.55 8.46 8.89 2dcvA5 SER 38 HA 0.02 0.05 0.96 -0.75 4.49 4.76 2dcvA5 SER 38 HB2 0.28 0.01 0.04 -0.04 3.95 4.24 2dcvA5 SER 38 HB3 0.10 0.10 0.06 -0.04 3.93 4.15 2dcvA5 ARG 39 H -0.17 0.07 0.16 -0.55 8.46 7.97 2dcvA5 ARG 39 HA -1.34 0.09 0.56 -0.75 4.34 2.90 2dcvA5 ARG 39 HB2 -0.72 0.13 0.11 -0.04 1.90 1.38 2dcvA5 ARG 39 HB3 -0.64 -0.05 0.13 -0.04 1.80 1.19 2dcvA5 ARG 39 HG2 -0.15 -0.06 0.07 -0.04 1.67 1.48 2dcvA5 ARG 39 HG3 -0.20 0.02 -0.12 -0.04 1.67 1.33 2dcvA5 ARG 39 HD2 -0.16 0.30 -0.20 -0.04 3.22 3.11 2dcvA5 ARG 39 HD3 -0.10 -0.04 -0.02 -0.04 3.22 3.01 2dcvA5 ARG 40 H -0.81 0.57 0.37 -0.55 8.46 8.04 2dcvA5 ARG 40 HA -0.60 0.10 0.64 -0.75 4.34 3.73 2dcvA5 ARG 40 HB2 -0.47 0.01 -0.14 -0.04 1.90 1.27 2dcvA5 ARG 40 HB3 -0.25 -0.10 0.17 -0.04 1.80 1.58 2dcvA5 ARG 40 HG2 -0.00 -0.00 -0.11 -0.04 1.67 1.52 2dcvA5 ARG 40 HG3 0.10 -0.00 -0.04 -0.04 1.67 1.69 2dcvA5 ARG 40 HD2 -0.05 -0.04 -0.11 -0.04 3.22 2.98 2dcvA5 ARG 40 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2dcvA5 ASN 41 H -0.27 0.13 0.18 -0.55 8.53 8.03 2dcvA5 ASN 41 HA -0.05 0.22 0.88 -0.75 4.76 5.06 2dcvA5 ASN 41 HB2 -0.18 -0.04 0.06 -0.04 2.88 2.68 2dcvA5 ASN 41 HB3 -0.35 0.10 0.06 -0.04 2.79 2.57 2dcvA5 ASN 41 HD21 -0.06 -0.16 -0.59 -0.04 7.03 6.18 2dcvA5 ASN 41 HD22 -0.02 0.00 -0.10 -0.04 7.74 7.59 2dcvA5 PHE 42 H -0.21 0.11 0.05 -0.55 8.34 7.73 2dcvA5 PHE 42 HA -0.06 0.21 0.51 -0.75 4.62 4.52 2dcvA5 PHE 42 HB2 -0.02 0.03 0.06 -0.04 3.15 3.19 2dcvA5 PHE 42 HB3 -0.03 0.03 0.01 -0.04 3.06 3.03 2dcvA5 PHE 42 HD2 -0.01 0.01 0.05 -0.04 7.28 7.29 2dcvA5 PHE 42 HE2 -0.01 0.01 0.02 -0.04 7.38 7.37 2dcvA5 PHE 42 HZ -0.00 0.01 0.01 -0.04 7.32 7.30