============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 15 1.000 15.641 -4.203 19.789 -99.200 -91.000 HIS 19 0.900 11.440 -2.751 19.579 -99.200 -91.000 TYR 23 0.840 16.335 0.280 10.831 -99.200 -91.000 PHE 27 1.000 16.176 2.120 7.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rooA1 ARG 1 HA 0.00 -0.07 0.15 -0.75 4.34 3.67 1rooA1 ARG 1 HB2 0.01 -0.02 0.09 -0.04 1.90 1.93 1rooA1 ARG 1 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 1rooA1 ARG 1 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 1rooA1 ARG 1 HG3 0.01 0.02 -0.29 -0.04 1.67 1.37 1rooA1 ARG 1 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1rooA1 ARG 1 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 1rooA1 SER 2 H 0.00 0.12 0.11 -0.55 8.46 8.15 1rooA1 SER 2 HA 0.00 0.18 0.87 -0.75 4.49 4.79 1rooA1 SER 2 HB2 0.00 -0.04 -0.02 -0.04 3.95 3.85 1rooA1 SER 2 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 1rooA1 CYS 3 H 0.00 0.12 0.10 -0.55 8.50 8.18 1rooA1 CYS 3 HA 0.01 0.21 0.68 -0.75 4.58 4.73 1rooA1 CYS 3 HB2 0.01 -0.12 0.21 -0.04 2.97 3.03 1rooA1 CYS 3 HB3 0.01 0.03 0.13 -0.04 2.97 3.10 1rooA1 ILE 4 H 0.01 0.29 -0.11 -0.55 8.25 7.88 1rooA1 ILE 4 HA 0.00 0.11 0.63 -0.75 4.18 4.17 1rooA1 ILE 4 HB -0.01 -0.02 0.01 -0.04 1.89 1.83 1rooA1 ILE 4 HG12 0.00 0.01 -0.27 -0.04 1.49 1.19 1rooA1 ILE 4 HG13 -0.00 -0.01 -0.14 -0.04 1.21 1.02 1rooA1 ILE 4 HG23 -0.00 -0.01 -0.34 -0.04 0.93 0.54 1rooA1 ILE 4 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 1rooA1 ASP 5 H -0.00 0.25 0.12 -0.55 8.40 8.22 1rooA1 ASP 5 HA 0.01 0.26 0.81 -0.75 4.63 4.95 1rooA1 ASP 5 HB2 0.01 0.55 0.33 -0.04 2.71 3.56 1rooA1 ASP 5 HB3 0.02 -0.32 -0.26 -0.04 2.70 2.10 1rooA1 THR 6 H -0.05 0.63 0.44 -0.55 8.28 8.75 1rooA1 THR 6 HA -0.06 0.13 0.75 -0.75 4.39 4.45 1rooA1 THR 6 HB -0.13 0.01 0.10 -0.04 4.32 4.26 1rooA1 THR 6 HG23 -0.34 0.01 0.07 -0.04 1.22 0.92 1rooA1 ILE 7 H -0.05 0.42 0.14 -0.55 8.25 8.22 1rooA1 ILE 7 HA -0.03 0.13 0.51 -0.75 4.18 4.04 1rooA1 ILE 7 HB -0.01 -0.05 0.02 -0.04 1.89 1.81 1rooA1 ILE 7 HG12 -0.07 0.02 -0.06 -0.04 1.49 1.33 1rooA1 ILE 7 HG13 -0.06 -0.05 0.05 -0.04 1.21 1.11 1rooA1 ILE 7 HG23 -0.10 0.01 -0.18 -0.04 0.93 0.62 1rooA1 ILE 7 HD13 0.03 -0.04 -0.38 -0.04 0.88 0.44 1rooA1 PRO 8 HA 0.02 0.21 0.77 -0.51 4.44 4.94 1rooA1 PRO 8 HB2 0.01 -0.04 0.18 -0.04 2.28 2.40 1rooA1 PRO 8 HB3 0.01 0.14 -0.02 -0.04 2.02 2.10 1rooA1 PRO 8 HG2 0.01 -0.03 0.03 -0.04 2.03 2.00 1rooA1 PRO 8 HG3 0.00 0.16 0.01 -0.04 2.03 2.16 1rooA1 PRO 8 HD2 0.01 -0.09 -0.05 -0.04 3.68 3.51 1rooA1 PRO 8 HD3 -0.00 0.25 0.11 -0.04 3.65 3.96 1rooA1 LYS 9 H 0.02 0.18 0.14 -0.55 8.42 8.21 1rooA1 LYS 9 HA 0.04 0.26 0.42 -0.75 4.32 4.29 1rooA1 LYS 9 HB2 0.02 -0.02 0.18 -0.04 1.87 2.01 1rooA1 LYS 9 HB3 0.02 -0.01 0.07 -0.04 1.79 1.83 1rooA1 LYS 9 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 1rooA1 LYS 9 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 1rooA1 LYS 9 HD2 0.03 0.20 0.19 -0.04 1.69 2.07 1rooA1 LYS 9 HD3 0.02 -0.04 0.07 -0.04 1.68 1.69 1rooA1 LYS 9 HE2 0.02 -0.01 0.08 -0.04 2.99 3.04 1rooA1 LYS 9 HE3 0.02 -0.06 0.06 -0.04 2.99 2.97 1rooA1 SER 10 H 0.02 -0.05 -0.82 -0.55 8.46 7.06 1rooA1 SER 10 HA 0.03 0.04 0.34 -0.75 4.49 4.15 1rooA1 SER 10 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 1rooA1 SER 10 HB3 0.02 -0.00 0.02 -0.04 3.93 3.92 1rooA1 ARG 11 H 0.05 0.51 -0.20 -0.55 8.46 8.27 1rooA1 ARG 11 HA 0.12 0.19 0.80 -0.75 4.34 4.69 1rooA1 ARG 11 HB2 0.06 -0.00 0.01 -0.04 1.90 1.93 1rooA1 ARG 11 HB3 0.21 -0.02 0.14 -0.04 1.80 2.08 1rooA1 ARG 11 HG2 0.08 0.09 -0.14 -0.04 1.67 1.66 1rooA1 ARG 11 HG3 0.05 -0.13 -0.47 -0.04 1.67 1.08 1rooA1 ARG 11 HD2 0.03 0.01 -0.06 -0.04 3.22 3.16 1rooA1 ARG 11 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1rooA1 CYS 12 H 0.09 0.55 -0.54 -0.55 8.50 8.04 1rooA1 CYS 12 HA 0.17 0.02 0.63 -0.75 4.58 4.64 1rooA1 CYS 12 HB2 0.07 0.10 -0.57 -0.04 2.97 2.53 1rooA1 CYS 12 HB3 0.07 -0.06 -0.26 -0.04 2.97 2.67 1rooA1 THR 13 H 0.08 0.16 0.19 -0.55 8.28 8.17 1rooA1 THR 13 HA 0.04 0.24 0.74 -0.75 4.39 4.65 1rooA1 THR 13 HB 0.04 0.07 0.10 -0.04 4.32 4.48 1rooA1 THR 13 HG23 0.06 0.09 -0.37 -0.04 1.22 0.95 1rooA1 ALA 14 H 0.02 0.27 0.13 -0.55 8.40 8.28 1rooA1 ALA 14 HA -0.02 0.12 0.31 -0.75 4.34 4.00 1rooA1 ALA 14 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 1rooA1 PHE 15 H 0.07 -0.02 -0.76 -0.55 8.34 7.07 1rooA1 PHE 15 HA -0.61 0.15 0.49 -0.75 4.62 3.90 1rooA1 PHE 15 HB2 -0.13 0.03 0.05 -0.04 3.15 3.06 1rooA1 PHE 15 HB3 -0.12 -0.06 0.08 -0.04 3.06 2.93 1rooA1 PHE 15 HD2 -0.08 -0.01 -0.09 -0.04 7.28 7.07 1rooA1 PHE 15 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 1rooA1 PHE 15 HZ 0.08 0.03 -0.02 -0.04 7.32 7.36 1rooA1 GLN 16 H 0.09 0.11 0.08 -0.55 8.47 8.21 1rooA1 GLN 16 HA -0.20 0.06 0.52 -0.75 4.36 3.98 1rooA1 GLN 16 HB2 0.14 -0.21 0.12 -0.04 2.15 2.16 1rooA1 GLN 16 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 1rooA1 GLN 16 HG2 0.16 0.03 -0.01 -0.04 2.40 2.54 1rooA1 GLN 16 HG3 0.22 -0.12 0.04 -0.04 2.39 2.49 1rooA1 GLN 16 HE21 0.12 -0.02 -0.01 -0.04 6.97 7.01 1rooA1 GLN 16 HE22 0.17 0.04 -0.02 -0.04 7.69 7.83 1rooA1 CYS 17 H -0.03 0.63 -0.18 -0.55 8.50 8.37 1rooA1 CYS 17 HA 0.03 0.05 0.31 -0.75 4.58 4.22 1rooA1 CYS 17 HB2 -0.01 -0.06 -0.19 -0.04 2.97 2.67 1rooA1 CYS 17 HB3 0.01 0.27 -0.08 -0.04 2.97 3.14 1rooA1 LYS 18 H -0.16 0.33 -0.29 -0.55 8.42 7.75 1rooA1 LYS 18 HA -0.01 0.15 0.63 -0.75 4.32 4.34 1rooA1 LYS 18 HB2 -0.04 -0.04 0.13 -0.04 1.87 1.87 1rooA1 LYS 18 HB3 -0.11 0.01 0.12 -0.04 1.79 1.78 1rooA1 LYS 18 HG2 0.07 -0.01 -0.02 -0.04 1.46 1.47 1rooA1 LYS 18 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1rooA1 LYS 18 HD2 0.16 -0.02 -0.03 -0.04 1.69 1.75 1rooA1 LYS 18 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.66 1rooA1 LYS 18 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 1rooA1 LYS 18 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1rooA1 HIS 19 H -0.28 0.41 -0.06 -0.55 8.41 7.93 1rooA1 HIS 19 HA -0.21 0.12 0.73 -0.75 4.63 4.51 1rooA1 HIS 19 HB2 -0.59 0.05 0.18 -0.04 3.26 2.86 1rooA1 HIS 19 HB3 -0.40 -0.07 0.07 -0.04 3.20 2.75 1rooA1 HIS 19 HD2 -1.62 -0.05 0.01 -0.04 6.97 5.26 1rooA1 HIS 19 HE1 -0.14 -0.01 -0.04 -0.04 7.75 7.52 1rooA1 SER 20 H -0.21 0.41 0.01 -0.55 8.46 8.12 1rooA1 SER 20 HA -0.22 0.10 0.73 -0.75 4.49 4.35 1rooA1 SER 20 HB2 -0.71 0.26 0.34 -0.04 3.95 3.80 1rooA1 SER 20 HB3 -0.86 -0.14 0.17 -0.04 3.93 3.06 1rooA1 MET 21 H -0.09 0.43 0.14 -0.55 8.47 8.41 1rooA1 MET 21 HA -0.03 0.16 0.30 -0.75 4.52 4.20 1rooA1 MET 21 HB2 -0.02 0.03 0.05 -0.04 2.15 2.17 1rooA1 MET 21 HB3 -0.04 0.13 0.13 -0.04 2.03 2.20 1rooA1 MET 21 HG2 -0.06 -0.19 0.14 -0.04 2.63 2.48 1rooA1 MET 21 HG3 -0.02 0.02 -0.07 -0.04 2.56 2.45 1rooA1 MET 21 HE3 -0.06 0.02 0.11 -0.04 2.10 2.13 1rooA1 LYS 22 H -0.06 0.10 -0.34 -0.55 8.42 7.57 1rooA1 LYS 22 HA 0.03 0.13 0.43 -0.75 4.32 4.16 1rooA1 LYS 22 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.79 1rooA1 LYS 22 HB3 0.05 0.02 -0.01 -0.04 1.79 1.81 1rooA1 LYS 22 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1rooA1 LYS 22 HG3 0.06 0.03 -0.00 -0.04 1.46 1.51 1rooA1 LYS 22 HD2 0.13 0.01 -0.02 -0.04 1.69 1.77 1rooA1 LYS 22 HD3 0.07 0.02 -0.04 -0.04 1.68 1.68 1rooA1 LYS 22 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1rooA1 LYS 22 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 1rooA1 TYR 23 H -0.01 0.38 -0.29 -0.55 8.29 7.82 1rooA1 TYR 23 HA -0.58 -0.04 0.51 -0.75 4.56 3.70 1rooA1 TYR 23 HB2 -0.21 0.41 0.27 -0.04 3.06 3.49 1rooA1 TYR 23 HB3 -0.13 -0.07 -0.09 -0.04 2.98 2.64 1rooA1 TYR 23 HD2 -0.54 -0.05 0.00 -0.04 7.15 6.52 1rooA1 TYR 23 HE2 -0.19 0.02 0.04 -0.04 6.85 6.68 1rooA1 ARG 24 H 0.03 0.45 -0.13 -0.55 8.46 8.26 1rooA1 ARG 24 HA 0.04 -0.06 0.42 -0.75 4.34 3.99 1rooA1 ARG 24 HB2 0.01 0.17 0.14 -0.04 1.90 2.19 1rooA1 ARG 24 HB3 0.01 -0.04 0.14 -0.04 1.80 1.86 1rooA1 ARG 24 HG2 0.01 0.18 0.34 -0.04 1.67 2.16 1rooA1 ARG 24 HG3 0.00 -0.01 0.09 -0.04 1.67 1.72 1rooA1 ARG 24 HD2 0.01 -0.07 -0.33 -0.04 3.22 2.79 1rooA1 ARG 24 HD3 0.01 0.27 0.01 -0.04 3.22 3.48 1rooA1 LEU 25 H 0.02 0.76 0.07 -0.55 8.37 8.68 1rooA1 LEU 25 HA 0.03 0.13 0.43 -0.75 4.35 4.18 1rooA1 LEU 25 HB2 0.03 0.02 0.08 -0.04 1.64 1.72 1rooA1 LEU 25 HB3 0.03 -0.05 0.10 -0.04 1.64 1.68 1rooA1 LEU 25 HG 0.01 0.00 0.06 -0.04 1.64 1.67 1rooA1 LEU 25 HD13 0.00 -0.05 -0.04 -0.04 0.93 0.81 1rooA1 LEU 25 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 1rooA1 SER 26 H 0.09 0.07 -0.63 -0.55 8.46 7.44 1rooA1 SER 26 HA 0.08 0.15 0.66 -0.75 4.49 4.64 1rooA1 SER 26 HB2 0.25 0.05 0.07 -0.04 3.95 4.27 1rooA1 SER 26 HB3 0.15 -0.06 -0.01 -0.04 3.93 3.98 1rooA1 PHE 27 H 0.34 0.60 0.30 -0.55 8.34 9.03 1rooA1 PHE 27 HA -0.09 0.00 0.60 -0.75 4.62 4.37 1rooA1 PHE 27 HB2 -0.21 0.08 0.27 -0.04 3.15 3.24 1rooA1 PHE 27 HB3 -0.24 -0.03 0.04 -0.04 3.06 2.79 1rooA1 PHE 27 HD2 -0.46 0.01 -0.03 -0.04 7.28 6.77 1rooA1 PHE 27 HE2 -0.18 0.00 -0.05 -0.04 7.38 7.11 1rooA1 PHE 27 HZ 0.05 -0.00 -0.04 -0.04 7.32 7.29 1rooA1 CYS 28 H 0.12 0.78 0.15 -0.55 8.50 9.00 1rooA1 CYS 28 HA 0.04 0.14 0.80 -0.75 4.58 4.81 1rooA1 CYS 28 HB2 0.06 0.27 0.06 -0.04 2.97 3.32 1rooA1 CYS 28 HB3 0.04 -0.36 0.20 -0.04 2.97 2.82 1rooA1 ARG 29 H 0.05 0.30 -0.37 -0.55 8.46 7.89 1rooA1 ARG 29 HA 0.03 0.06 0.25 -0.75 4.34 3.93 1rooA1 ARG 29 HB2 0.02 -0.21 0.10 -0.04 1.90 1.77 1rooA1 ARG 29 HB3 0.03 0.05 0.06 -0.04 1.80 1.90 1rooA1 ARG 29 HG2 0.05 -0.17 -0.32 -0.04 1.67 1.20 1rooA1 ARG 29 HG3 0.04 0.17 -0.03 -0.04 1.67 1.81 1rooA1 ARG 29 HD2 0.03 -0.02 0.08 -0.04 3.22 3.28 1rooA1 ARG 29 HD3 0.02 -0.07 0.02 -0.04 3.22 3.15 1rooA1 LYS 30 H 0.02 -0.08 -1.57 -0.55 8.42 6.24 1rooA1 LYS 30 HA 0.01 0.17 -0.11 -0.75 4.32 3.64 1rooA1 LYS 30 HB2 0.01 0.05 -0.12 -0.04 1.87 1.77 1rooA1 LYS 30 HB3 0.01 -0.11 -0.36 -0.04 1.79 1.29 1rooA1 LYS 30 HG2 0.01 0.01 -0.11 -0.04 1.46 1.34 1rooA1 LYS 30 HG3 0.02 -0.04 -0.08 -0.04 1.46 1.32 1rooA1 LYS 30 HD2 0.01 0.10 -0.50 -0.04 1.69 1.26 1rooA1 LYS 30 HD3 0.01 0.05 -0.12 -0.04 1.68 1.58 1rooA1 LYS 30 HE2 0.02 -0.13 0.08 -0.04 2.99 2.92 1rooA1 LYS 30 HE3 0.03 -0.10 0.09 -0.04 2.99 2.96 1rooA1 THR 31 H 0.02 0.38 -0.01 -0.55 8.28 8.12 1rooA1 THR 31 HA 0.01 0.06 0.49 -0.75 4.39 4.20 1rooA1 THR 31 HB 0.02 -0.18 0.00 -0.04 4.32 4.12 1rooA1 THR 31 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 1rooA1 CYS 32 H 0.02 0.07 0.15 -0.55 8.50 8.20 1rooA1 CYS 32 HA 0.02 0.08 0.29 -0.75 4.58 4.21 1rooA1 CYS 32 HB2 0.03 -0.10 0.12 -0.04 2.97 2.98 1rooA1 CYS 32 HB3 0.04 0.09 -0.22 -0.04 2.97 2.84 1rooA1 GLY 33 H 0.03 0.00 -0.35 -0.55 8.43 7.56 1rooA1 GLY 33 HA2 0.03 -0.05 0.74 -0.51 4.01 4.22 1rooA1 GLY 33 HA3 0.04 0.03 -0.06 -0.51 4.01 3.51 1rooA1 THR 34 H 0.02 -0.13 -0.30 -0.55 8.28 7.32 1rooA1 THR 34 HA 0.01 0.20 0.67 -0.75 4.39 4.52 1rooA1 THR 34 HB 0.01 0.00 0.11 -0.04 4.32 4.41 1rooA1 THR 34 HG23 0.02 0.02 -0.17 -0.04 1.22 1.05 1rooA1 CYS 35 H 0.01 0.47 -0.10 -0.55 8.50 8.33 1rooA1 CYS 35 HA 0.01 0.12 0.30 -0.75 4.58 4.26 1rooA1 CYS 35 HB2 0.01 0.07 -0.45 -0.04 2.97 2.56 1rooA1 CYS 35 HB3 0.01 -0.04 0.09 -0.04 2.97 2.99