============================================================================= 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. PHE 14 1.000 -0.445 -4.133 7.517 -99.200 -91.000 HIS 25 0.900 19.309 0.101 -4.432 -99.200 -91.000 TYR 26 0.840 23.647 -5.685 -2.330 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jy0A12 MET 1 HA -0.00 -0.10 0.22 -0.75 4.52 3.89 2jy0A12 MET 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.15 2jy0A12 MET 1 HB3 -0.00 -0.02 0.07 -0.04 2.03 2.03 2jy0A12 MET 1 HG2 -0.00 -0.02 0.05 -0.04 2.63 2.62 2jy0A12 MET 1 HG3 -0.00 0.06 -0.18 -0.04 2.56 2.40 2jy0A12 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2jy0A12 ASP 2 H 0.00 0.03 0.10 -0.55 8.40 7.98 2jy0A12 ASP 2 HA 0.00 0.15 0.61 -0.75 4.63 4.64 2jy0A12 ASP 2 HB2 0.00 0.00 0.11 -0.04 2.71 2.78 2jy0A12 ASP 2 HB3 0.00 -0.02 0.02 -0.04 2.70 2.66 2jy0A12 ARG 3 H 0.00 0.20 0.17 -0.55 8.46 8.28 2jy0A12 ARG 3 HA 0.00 0.11 0.74 -0.75 4.34 4.43 2jy0A12 ARG 3 HB2 0.00 0.06 0.02 -0.04 1.90 1.93 2jy0A12 ARG 3 HB3 0.00 -0.15 0.17 -0.04 1.80 1.79 2jy0A12 ARG 3 HG2 0.00 0.13 -0.79 -0.04 1.67 0.97 2jy0A12 ARG 3 HG3 0.00 0.03 -0.09 -0.04 1.67 1.57 2jy0A12 ARG 3 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2jy0A12 ARG 3 HD3 0.00 -0.17 0.14 -0.04 3.22 3.15 2jy0A12 GLU 4 H 0.00 0.18 0.16 -0.55 8.60 8.40 2jy0A12 GLU 4 HA 0.00 0.02 0.35 -0.75 4.29 3.90 2jy0A12 GLU 4 HB2 0.00 0.14 -0.42 -0.04 2.09 1.78 2jy0A12 GLU 4 HB3 0.00 0.04 0.22 -0.04 1.99 2.21 2jy0A12 GLU 4 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 2jy0A12 GLU 4 HG3 0.00 -0.02 0.09 -0.04 2.34 2.37 2jy0A12 MET 5 H 0.00 -0.10 -0.44 -0.55 8.47 7.39 2jy0A12 MET 5 HA 0.01 0.21 0.86 -0.75 4.52 4.85 2jy0A12 MET 5 HB2 0.00 0.17 -0.19 -0.04 2.15 2.10 2jy0A12 MET 5 HB3 0.00 -0.00 -0.07 -0.04 2.03 1.92 2jy0A12 MET 5 HG2 0.00 0.04 -0.04 -0.04 2.63 2.59 2jy0A12 MET 5 HG3 0.00 -0.06 -0.01 -0.04 2.56 2.46 2jy0A12 MET 5 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2jy0A12 ALA 6 H 0.00 0.03 0.05 -0.55 8.40 7.94 2jy0A12 ALA 6 HA 0.00 0.17 0.33 -0.75 4.34 4.09 2jy0A12 ALA 6 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 2jy0A12 ALA 7 H 0.00 -0.04 -0.39 -0.55 8.40 7.43 2jy0A12 ALA 7 HA 0.01 0.14 0.58 -0.75 4.34 4.32 2jy0A12 ALA 7 HB3 0.01 0.02 -0.01 -0.04 1.41 1.39 2jy0A12 SER 8 H 0.01 0.03 -0.22 -0.55 8.46 7.73 2jy0A12 SER 8 HA 0.02 0.01 0.41 -0.75 4.49 4.18 2jy0A12 SER 8 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 2jy0A12 SER 8 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 2jy0A12 ALA 9 H 0.01 0.66 -0.25 -0.55 8.40 8.28 2jy0A12 ALA 9 HA 0.01 0.11 0.64 -0.75 4.34 4.35 2jy0A12 ALA 9 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2jy0A12 GLY 10 H 0.03 0.27 -0.28 -0.55 8.43 7.90 2jy0A12 GLY 10 HA2 0.03 0.01 0.34 -0.51 4.01 3.89 2jy0A12 GLY 10 HA3 0.02 0.25 0.73 -0.51 4.01 4.50 2jy0A12 GLY 11 H 0.02 0.35 -0.03 -0.55 8.43 8.23 2jy0A12 GLY 11 HA2 0.06 0.02 0.44 -0.51 4.01 4.02 2jy0A12 GLY 11 HA3 0.04 0.07 0.40 -0.51 4.01 4.00 2jy0A12 ALA 12 H 0.04 0.46 -0.05 -0.55 8.40 8.31 2jy0A12 ALA 12 HA 0.04 0.03 0.37 -0.75 4.34 4.03 2jy0A12 ALA 12 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 2jy0A12 VAL 13 H 0.06 0.12 -0.35 -0.55 8.24 7.52 2jy0A12 VAL 13 HA 0.03 0.06 0.43 -0.75 4.13 3.90 2jy0A12 VAL 13 HB 0.07 0.19 0.19 -0.04 2.12 2.53 2jy0A12 VAL 13 HG13 0.05 0.00 -0.06 -0.04 0.97 0.92 2jy0A12 VAL 13 HG23 0.03 -0.01 0.05 -0.04 0.95 0.97 2jy0A12 PHE 14 H 0.19 0.44 -0.05 -0.55 8.34 8.37 2jy0A12 PHE 14 HA 0.00 0.05 0.46 -0.75 4.62 4.38 2jy0A12 PHE 14 HB2 0.00 0.03 0.13 -0.04 3.15 3.26 2jy0A12 PHE 14 HB3 0.00 0.06 0.20 -0.04 3.06 3.27 2jy0A12 PHE 14 HD2 0.00 0.01 -0.06 -0.04 7.28 7.19 2jy0A12 PHE 14 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 2jy0A12 PHE 14 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 2jy0A12 VAL 15 H 0.17 0.70 0.03 -0.55 8.24 8.60 2jy0A12 VAL 15 HA 0.00 0.01 0.42 -0.75 4.13 3.81 2jy0A12 VAL 15 HB 0.06 0.06 0.14 -0.04 2.12 2.34 2jy0A12 VAL 15 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.88 2jy0A12 VAL 15 HG23 0.14 -0.03 0.02 -0.04 0.95 1.04 2jy0A12 GLY 16 H 0.01 0.55 -0.28 -0.55 8.43 8.16 2jy0A12 GLY 16 HA2 -0.01 -0.02 0.41 -0.51 4.01 3.88 2jy0A12 GLY 16 HA3 -0.01 0.10 0.34 -0.51 4.01 3.93 2jy0A12 LEU 17 H -0.09 0.44 -0.25 -0.55 8.37 7.93 2jy0A12 LEU 17 HA -0.07 0.02 0.45 -0.75 4.35 3.99 2jy0A12 LEU 17 HB2 -0.09 0.09 0.18 -0.04 1.64 1.78 2jy0A12 LEU 17 HB3 -0.28 0.11 0.21 -0.04 1.64 1.64 2jy0A12 LEU 17 HG -0.08 -0.03 0.06 -0.04 1.64 1.54 2jy0A12 LEU 17 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 2jy0A12 LEU 17 HD23 -0.18 -0.00 -0.13 -0.04 0.89 0.54 2jy0A12 VAL 18 H -0.25 0.50 -0.05 -0.55 8.24 7.90 2jy0A12 VAL 18 HA -0.14 0.02 0.41 -0.75 4.13 3.67 2jy0A12 VAL 18 HB -0.14 0.08 0.20 -0.04 2.12 2.22 2jy0A12 VAL 18 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.80 2jy0A12 VAL 18 HG23 -0.44 0.00 0.05 -0.04 0.95 0.52 2jy0A12 LEU 19 H -0.07 0.61 -0.19 -0.55 8.37 8.17 2jy0A12 LEU 19 HA -0.02 -0.02 0.43 -0.75 4.35 3.99 2jy0A12 LEU 19 HB2 -0.02 0.04 0.12 -0.04 1.64 1.74 2jy0A12 LEU 19 HB3 -0.02 0.13 0.18 -0.04 1.64 1.88 2jy0A12 LEU 19 HG -0.00 -0.07 0.08 -0.04 1.64 1.60 2jy0A12 LEU 19 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 2jy0A12 LEU 19 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 2jy0A12 LEU 20 H -0.04 0.52 -0.20 -0.55 8.37 8.11 2jy0A12 LEU 20 HA -0.01 -0.03 0.38 -0.75 4.35 3.93 2jy0A12 LEU 20 HB2 -0.03 0.23 0.28 -0.04 1.64 2.07 2jy0A12 LEU 20 HB3 -0.03 0.01 0.04 -0.04 1.64 1.61 2jy0A12 LEU 20 HG -0.01 -0.02 0.08 -0.04 1.64 1.65 2jy0A12 LEU 20 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2jy0A12 LEU 20 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2jy0A12 THR 21 H -0.04 0.38 -0.31 -0.55 8.28 7.76 2jy0A12 THR 21 HA -0.02 0.01 0.43 -0.75 4.39 4.06 2jy0A12 THR 21 HB -0.05 0.12 0.14 -0.04 4.32 4.49 2jy0A12 THR 21 HG23 -0.03 -0.03 -0.01 -0.04 1.22 1.11 2jy0A12 LEU 22 H -0.02 0.28 -0.25 -0.55 8.37 7.83 2jy0A12 LEU 22 HA -0.00 -0.01 0.46 -0.75 4.35 4.05 2jy0A12 LEU 22 HB2 -0.01 0.10 0.25 -0.04 1.64 1.94 2jy0A12 LEU 22 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.55 2jy0A12 LEU 22 HG -0.00 -0.07 -0.00 -0.04 1.64 1.53 2jy0A12 LEU 22 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2jy0A12 LEU 22 HD23 -0.01 0.06 -0.02 -0.04 0.89 0.88 2jy0A12 SER 23 H 0.01 0.46 0.06 -0.55 8.46 8.45 2jy0A12 SER 23 HA 0.03 -0.01 0.33 -0.75 4.49 4.09 2jy0A12 SER 23 HB2 0.02 0.22 -0.29 -0.04 3.95 3.86 2jy0A12 SER 23 HB3 0.05 -0.13 0.05 -0.04 3.93 3.86 2jy0A12 PRO 24 HA 0.06 0.12 0.40 -0.51 4.44 4.51 2jy0A12 PRO 24 HB2 0.01 0.03 0.11 -0.04 2.28 2.39 2jy0A12 PRO 24 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 2jy0A12 PRO 24 HG2 0.01 0.02 0.10 -0.04 2.03 2.13 2jy0A12 PRO 24 HG3 0.01 -0.01 0.06 -0.04 2.03 2.05 2jy0A12 PRO 24 HD2 0.03 0.09 0.11 -0.04 3.68 3.86 2jy0A12 PRO 24 HD3 0.02 0.07 0.12 -0.04 3.65 3.83 2jy0A12 HIS 25 H 0.16 0.32 0.26 -0.55 8.41 8.61 2jy0A12 HIS 25 HA 0.02 0.15 0.75 -0.75 4.63 4.80 2jy0A12 HIS 25 HB2 0.03 0.04 -0.07 -0.04 3.26 3.22 2jy0A12 HIS 25 HB3 0.07 -0.06 0.16 -0.04 3.20 3.33 2jy0A12 HIS 25 HD2 0.01 -0.00 -0.02 -0.04 6.97 6.92 2jy0A12 HIS 25 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.67 2jy0A12 TYR 26 H 0.29 0.06 0.19 -0.55 8.29 8.28 2jy0A12 TYR 26 HA 0.07 0.15 0.68 -0.75 4.56 4.70 2jy0A12 TYR 26 HB2 0.11 0.00 0.12 -0.04 3.06 3.24 2jy0A12 TYR 26 HB3 0.05 -0.02 0.11 -0.04 2.98 3.08 2jy0A12 TYR 26 HD2 0.05 -0.00 -0.12 -0.04 7.15 7.04 2jy0A12 TYR 26 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.81 2jy0A12 LYS 27 H 0.19 0.03 0.01 -0.55 8.42 8.09 2jy0A12 LYS 27 HA 0.08 0.25 0.61 -0.75 4.32 4.51 2jy0A12 LYS 27 HB2 0.07 0.03 0.03 -0.04 1.87 1.96 2jy0A12 LYS 27 HB3 0.15 0.01 -0.06 -0.04 1.79 1.85 2jy0A12 LYS 27 HG2 0.10 -0.03 0.08 -0.04 1.46 1.57 2jy0A12 LYS 27 HG3 0.06 0.01 0.03 -0.04 1.46 1.52 2jy0A12 LYS 27 HD2 0.04 -0.01 0.00 -0.04 1.69 1.69 2jy0A12 LYS 27 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 2jy0A12 LYS 27 HE2 0.03 0.09 -0.01 -0.04 2.99 3.06 2jy0A12 LYS 27 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94