============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 3 0.900 23.339 28.809 -15.223 -99.200 -91.000 PHE 5 1.000 20.026 33.327 -15.226 -99.200 -91.000 PHE 9 1.000 26.228 37.612 -18.028 -99.200 -91.000 HIS 10 0.900 29.035 36.825 -21.390 -99.200 -91.000 TYR 16 0.840 32.066 32.038 -25.565 -99.200 -91.000 TYR 31 0.840 31.447 37.191 -29.446 -99.200 -91.000 TYR 34 0.840 28.656 44.299 -25.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jypA1 THR 1 HA -0.17 -0.59 0.33 -0.75 4.39 3.20 2jypA1 THR 1 HB 0.30 -0.03 -0.00 -0.04 4.32 4.54 2jypA1 THR 1 HG23 0.17 0.03 0.02 -0.04 1.22 1.40 2jypA1 ARG 2 H -0.79 -0.70 0.32 -0.55 8.46 6.75 2jypA1 ARG 2 HA -0.02 0.16 0.51 -0.75 4.34 4.24 2jypA1 ARG 2 HB2 0.10 0.01 -0.04 -0.04 1.90 1.93 2jypA1 ARG 2 HB3 0.06 0.07 0.15 -0.04 1.80 2.03 2jypA1 ARG 2 HG2 0.10 -0.09 -0.50 -0.04 1.67 1.13 2jypA1 ARG 2 HG3 0.12 0.01 -0.13 -0.04 1.67 1.63 2jypA1 ARG 2 HD2 0.08 -0.06 -0.07 -0.04 3.22 3.13 2jypA1 ARG 2 HD3 0.06 0.10 0.08 -0.04 3.22 3.42 2jypA1 HIS 3 H -0.84 -0.69 0.33 -0.55 8.41 6.66 2jypA1 HIS 3 HA 0.05 0.29 0.83 -0.75 4.63 5.06 2jypA1 HIS 3 HB2 0.12 0.07 -0.03 -0.04 3.26 3.38 2jypA1 HIS 3 HB3 0.08 0.10 0.06 -0.04 3.20 3.40 2jypA1 HIS 3 HD2 0.08 0.08 0.02 -0.04 6.97 7.11 2jypA1 HIS 3 HE1 0.11 0.05 0.04 -0.04 7.75 7.91 2jypA1 SER 4 H -0.36 -0.41 0.25 -0.55 8.46 7.39 2jypA1 SER 4 HA -0.13 0.06 0.16 -0.75 4.49 3.83 2jypA1 SER 4 HB2 0.12 -0.03 -0.33 -0.04 3.95 3.67 2jypA1 SER 4 HB3 -0.22 -0.03 0.26 -0.04 3.93 3.90 2jypA1 PHE 5 H -0.16 -0.36 0.29 -0.55 8.34 7.56 2jypA1 PHE 5 HA 0.03 0.28 1.07 -0.75 4.62 5.24 2jypA1 PHE 5 HB2 0.11 -0.02 0.17 -0.04 3.15 3.37 2jypA1 PHE 5 HB3 0.23 0.11 0.13 -0.04 3.06 3.49 2jypA1 PHE 5 HD2 0.33 -0.09 -0.08 -0.04 7.28 7.40 2jypA1 PHE 5 HE2 0.10 0.02 -0.02 -0.04 7.38 7.44 2jypA1 PHE 5 HZ 0.07 0.02 -0.00 -0.04 7.32 7.37 2jypA1 ARG 6 H -0.11 -0.40 0.15 -0.55 8.46 7.55 2jypA1 ARG 6 HA 0.15 0.21 0.34 -0.75 4.34 4.28 2jypA1 ARG 6 HB2 -0.02 0.12 0.08 -0.04 1.90 2.04 2jypA1 ARG 6 HB3 0.06 0.33 -0.02 -0.04 1.80 2.13 2jypA1 ARG 6 HG2 -0.06 0.25 -0.31 -0.04 1.67 1.50 2jypA1 ARG 6 HG3 -0.15 -0.32 -0.62 -0.04 1.67 0.53 2jypA1 ARG 6 HD2 -0.14 0.05 -0.34 -0.04 3.22 2.75 2jypA1 ARG 6 HD3 -0.18 -0.44 -0.33 -0.04 3.22 2.22 2jypA1 ARG 7 H -0.37 -0.06 -1.73 -0.55 8.46 5.74 2jypA1 ARG 7 HA -0.38 -0.17 0.53 -0.75 4.34 3.56 2jypA1 ARG 7 HB2 -0.20 0.07 -0.39 -0.04 1.90 1.34 2jypA1 ARG 7 HB3 -0.22 0.08 -0.25 -0.04 1.80 1.37 2jypA1 ARG 7 HG2 -0.18 0.04 -0.71 -0.04 1.67 0.78 2jypA1 ARG 7 HG3 -0.15 -0.36 -0.16 -0.04 1.67 0.96 2jypA1 ARG 7 HD2 -0.14 0.07 -0.10 -0.04 3.22 3.01 2jypA1 ARG 7 HD3 -0.15 0.12 -0.10 -0.04 3.22 3.05 2jypA1 PRO 8 HA -0.14 0.06 0.37 -0.51 4.44 4.22 2jypA1 PRO 8 HB2 -0.14 0.02 0.13 -0.04 2.28 2.25 2jypA1 PRO 8 HB3 -0.19 0.06 0.16 -0.04 2.02 2.01 2jypA1 PRO 8 HG2 -1.03 0.13 0.39 -0.04 2.03 1.48 2jypA1 PRO 8 HG3 -0.43 0.01 0.20 -0.04 2.03 1.77 2jypA1 PRO 8 HD2 -0.35 -0.40 -0.48 -0.04 3.68 2.40 2jypA1 PRO 8 HD3 -0.27 0.08 0.04 -0.04 3.65 3.46 2jypA1 PHE 9 H -0.20 -0.05 -0.78 -0.55 8.34 6.75 2jypA1 PHE 9 HA 0.02 0.17 0.80 -0.75 4.62 4.86 2jypA1 PHE 9 HB2 0.01 0.03 0.01 -0.04 3.15 3.17 2jypA1 PHE 9 HB3 0.06 -0.05 0.02 -0.04 3.06 3.06 2jypA1 PHE 9 HD2 0.03 -0.04 -0.40 -0.04 7.28 6.82 2jypA1 PHE 9 HE2 -0.51 -0.07 -0.20 -0.04 7.38 6.56 2jypA1 PHE 9 HZ -0.05 0.01 -0.02 -0.04 7.32 7.22 2jypA1 HIS 10 H -1.30 -0.28 -0.22 -0.55 8.41 6.06 2jypA1 HIS 10 HA -0.10 0.18 0.52 -0.75 4.63 4.48 2jypA1 HIS 10 HB2 -2.40 -0.15 -0.54 -0.04 3.26 0.14 2jypA1 HIS 10 HB3 -0.60 -0.07 0.03 -0.04 3.20 2.52 2jypA1 HIS 10 HD2 0.04 -0.08 0.11 -0.04 6.97 6.99 2jypA1 HIS 10 HE1 -0.04 0.02 0.01 -0.04 7.75 7.70 2jypA1 GLU 11 H -0.20 1.49 -0.09 -0.55 8.60 9.24 2jypA1 GLU 11 HA -0.14 -0.12 0.17 -0.75 4.29 3.46 2jypA1 GLU 11 HB2 -0.14 -0.09 0.12 -0.04 2.09 1.94 2jypA1 GLU 11 HB3 -0.10 0.08 -0.08 -0.04 1.99 1.85 2jypA1 GLU 11 HG2 -0.08 0.05 -0.78 -0.04 2.34 1.49 2jypA1 GLU 11 HG3 -0.22 0.19 -0.22 -0.04 2.34 2.04 2jypA1 CYS 12 H -0.26 -0.07 -1.18 -0.55 8.50 6.44 2jypA1 CYS 12 HA -0.17 0.14 0.63 -0.75 4.58 4.43 2jypA1 CYS 12 HB2 -0.79 0.00 0.18 -0.04 2.97 2.32 2jypA1 CYS 12 HB3 -1.05 0.10 0.14 -0.04 2.97 2.12 2jypA1 ALA 13 H -0.12 0.07 -0.83 -0.55 8.40 6.97 2jypA1 ALA 13 HA -0.04 0.57 0.87 -0.75 4.34 4.98 2jypA1 ALA 13 HB3 -0.08 0.02 -0.08 -0.04 1.41 1.23 2jypA1 LEU 14 H -0.06 0.14 -0.05 -0.55 8.37 7.86 2jypA1 LEU 14 HA -0.03 0.11 0.22 -0.75 4.35 3.89 2jypA1 LEU 14 HB2 -0.02 0.04 0.08 -0.04 1.64 1.70 2jypA1 LEU 14 HB3 -0.03 0.03 0.07 -0.04 1.64 1.66 2jypA1 LEU 14 HG -0.06 -0.18 -0.02 -0.04 1.64 1.33 2jypA1 LEU 14 HD13 -0.05 0.02 -0.08 -0.04 0.93 0.78 2jypA1 LEU 14 HD23 -0.05 0.01 -0.01 -0.04 0.89 0.80 2jypA1 CYS 15 H -0.01 -0.41 -2.22 -0.55 8.50 5.31 2jypA1 CYS 15 HA 0.10 0.11 0.84 -0.75 4.58 4.87 2jypA1 CYS 15 HB2 -0.00 0.11 0.23 -0.04 2.97 3.26 2jypA1 CYS 15 HB3 0.33 -0.06 -0.01 -0.04 2.97 3.19 2jypA1 TYR 16 H 0.08 -0.27 -0.75 -0.55 8.29 6.81 2jypA1 TYR 16 HA -0.02 -0.10 0.84 -0.75 4.56 4.53 2jypA1 TYR 16 HB2 -0.19 -0.12 0.34 -0.04 3.06 3.06 2jypA1 TYR 16 HB3 -0.11 -0.03 0.31 -0.04 2.98 3.11 2jypA1 TYR 16 HD2 0.04 -0.06 -0.08 -0.04 7.15 7.00 2jypA1 TYR 16 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 2jypA1 SER 17 H -0.09 -0.34 0.27 -0.55 8.46 7.75 2jypA1 SER 17 HA -0.09 0.07 0.33 -0.75 4.49 4.05 2jypA1 SER 17 HB2 -0.03 0.14 -0.48 -0.04 3.95 3.53 2jypA1 SER 17 HB3 -0.04 -0.04 -0.17 -0.04 3.93 3.64 2jypA1 ILE 18 H -0.05 -0.02 0.14 -0.55 8.25 7.77 2jypA1 ILE 18 HA -0.06 0.22 0.79 -0.75 4.18 4.38 2jypA1 ILE 18 HB -0.03 -0.02 0.08 -0.04 1.89 1.88 2jypA1 ILE 18 HG12 -0.01 0.13 -0.26 -0.04 1.49 1.30 2jypA1 ILE 18 HG13 -0.01 -0.03 -0.10 -0.04 1.21 1.04 2jypA1 ILE 18 HG23 -0.03 0.05 -0.41 -0.04 0.93 0.50 2jypA1 ILE 18 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.80 2jypA1 THR 19 H -0.05 0.13 0.46 -0.55 8.28 8.27 2jypA1 THR 19 HA -0.12 0.18 0.64 -0.75 4.39 4.34 2jypA1 THR 19 HB 0.07 0.13 -0.12 -0.04 4.32 4.36 2jypA1 THR 19 HG23 -0.61 0.02 -0.08 -0.04 1.22 0.51 2jypA1 ASP 20 H -0.15 -0.49 0.39 -0.55 8.40 7.60 2jypA1 ASP 20 HA -1.24 0.10 0.34 -0.75 4.63 3.08 2jypA1 ASP 20 HB2 -0.44 0.03 -0.17 -0.04 2.71 2.08 2jypA1 ASP 20 HB3 -0.22 -0.28 -0.03 -0.04 2.70 2.13 2jypA1 PRO 21 HA -0.15 0.15 0.58 -0.51 4.44 4.51 2jypA1 PRO 21 HB2 -0.09 0.03 -0.10 -0.04 2.28 2.08 2jypA1 PRO 21 HB3 -0.10 0.04 -0.01 -0.04 2.02 1.91 2jypA1 PRO 21 HG2 -0.09 0.04 -0.09 -0.04 2.03 1.85 2jypA1 PRO 21 HG3 -0.11 0.09 -0.13 -0.04 2.03 1.85 2jypA1 PRO 21 HD2 -0.14 -0.11 -0.76 -0.04 3.68 2.63 2jypA1 PRO 21 HD3 -0.17 -0.02 -0.45 -0.04 3.65 2.97 2jypA1 GLY 22 H -0.14 -0.15 -0.18 -0.55 8.43 7.41 2jypA1 GLY 22 HA2 -0.13 0.06 0.31 -0.51 4.01 3.73 2jypA1 GLY 22 HA3 -0.09 0.10 0.63 -0.51 4.01 4.14 2jypA1 GLU 23 H -0.10 -0.04 0.20 -0.55 8.60 8.12 2jypA1 GLU 23 HA -0.05 0.13 0.63 -0.75 4.29 4.24 2jypA1 GLU 23 HB2 -0.05 0.08 0.26 -0.04 2.09 2.35 2jypA1 GLU 23 HB3 -0.04 -0.04 0.22 -0.04 1.99 2.09 2jypA1 GLU 23 HG2 -0.05 -0.04 0.05 -0.04 2.34 2.25 2jypA1 GLU 23 HG3 -0.07 -0.06 0.18 -0.04 2.34 2.35 2jypA1 ARG 24 H -0.03 0.21 0.13 -0.55 8.46 8.22 2jypA1 ARG 24 HA -0.00 0.08 0.34 -0.75 4.34 4.00 2jypA1 ARG 24 HB2 -0.01 -0.02 -0.57 -0.04 1.90 1.26 2jypA1 ARG 24 HB3 -0.02 -0.02 0.19 -0.04 1.80 1.91 2jypA1 ARG 24 HG2 0.08 -0.15 -0.00 -0.04 1.67 1.56 2jypA1 ARG 24 HG3 0.02 0.07 0.08 -0.04 1.67 1.80 2jypA1 ARG 24 HD2 0.05 -0.02 0.11 -0.04 3.22 3.31 2jypA1 ARG 24 HD3 0.19 -0.18 0.10 -0.04 3.22 3.28 2jypA1 GLN 25 H -0.05 0.14 -1.67 -0.55 8.47 6.35 2jypA1 GLN 25 HA -0.03 0.12 0.23 -0.75 4.36 3.92 2jypA1 GLN 25 HB2 0.00 0.14 -0.21 -0.04 2.15 2.04 2jypA1 GLN 25 HB3 -0.00 0.00 0.18 -0.04 2.02 2.16 2jypA1 GLN 25 HG2 -0.01 -0.00 -0.09 -0.04 2.40 2.26 2jypA1 GLN 25 HG3 -0.01 0.04 0.01 -0.04 2.39 2.39 2jypA1 GLN 25 HE21 -0.03 -0.14 0.03 -0.04 6.97 6.79 2jypA1 GLN 25 HE22 -0.01 0.07 -0.10 -0.04 7.69 7.61 2jypA1 ARG 26 H -0.07 0.28 -0.44 -0.55 8.46 7.68 2jypA1 ARG 26 HA -0.12 0.03 0.19 -0.75 4.34 3.69 2jypA1 ARG 26 HB2 0.12 -0.02 0.31 -0.04 1.90 2.26 2jypA1 ARG 26 HB3 0.11 -0.07 -0.13 -0.04 1.80 1.67 2jypA1 ARG 26 HG2 -0.02 0.17 -0.73 -0.04 1.67 1.05 2jypA1 ARG 26 HG3 -0.04 0.01 -0.16 -0.04 1.67 1.45 2jypA1 ARG 26 HD2 -0.22 0.06 -0.11 -0.04 3.22 2.91 2jypA1 ARG 26 HD3 -0.28 0.01 -0.08 -0.04 3.22 2.82 2jypA1 CYS 27 H 0.41 0.16 -0.03 -0.55 8.50 8.50 2jypA1 CYS 27 HA 0.06 0.12 0.29 -0.75 4.58 4.29 2jypA1 CYS 27 HB2 0.05 -0.01 0.11 -0.04 2.97 3.08 2jypA1 CYS 27 HB3 -0.14 0.03 0.19 -0.04 2.97 3.01 2jypA1 ILE 28 H 0.07 0.23 0.29 -0.55 8.25 8.28 2jypA1 ILE 28 HA 0.05 0.05 0.43 -0.75 4.18 3.95 2jypA1 ILE 28 HB 0.03 -0.00 0.13 -0.04 1.89 2.01 2jypA1 ILE 28 HG12 0.04 -0.02 0.01 -0.04 1.49 1.47 2jypA1 ILE 28 HG13 0.04 0.06 0.12 -0.04 1.21 1.39 2jypA1 ILE 28 HG23 0.00 0.04 -0.35 -0.04 0.93 0.57 2jypA1 ILE 28 HD13 0.07 -0.01 0.13 -0.04 0.88 1.03 2jypA1 ASP 29 H 0.17 1.41 -0.27 -0.55 8.40 9.17 2jypA1 ASP 29 HA 0.23 0.06 0.23 -0.75 4.63 4.40 2jypA1 ASP 29 HB2 0.10 0.32 -0.23 -0.04 2.71 2.86 2jypA1 ASP 29 HB3 0.13 -0.23 0.25 -0.04 2.70 2.81 2jypA1 MET 30 H 0.08 0.52 -0.82 -0.55 8.47 7.70 2jypA1 MET 30 HA -0.15 0.06 0.11 -0.75 4.52 3.78 2jypA1 MET 30 HB2 -0.38 0.30 0.10 -0.04 2.15 2.13 2jypA1 MET 30 HB3 -0.68 -0.17 0.07 -0.04 2.03 1.21 2jypA1 MET 30 HG2 -0.80 -0.01 -0.02 -0.04 2.63 1.75 2jypA1 MET 30 HG3 -0.85 0.03 -0.01 -0.04 2.56 1.69 2jypA1 MET 30 HE3 -0.23 0.01 -0.03 -0.04 2.10 1.81 2jypA1 TYR 31 H 0.20 0.24 0.95 -0.55 8.29 9.13 2jypA1 TYR 31 HA 0.07 0.13 0.34 -0.75 4.56 4.35 2jypA1 TYR 31 HB2 0.06 0.02 -0.16 -0.04 3.06 2.94 2jypA1 TYR 31 HB3 0.02 0.06 0.06 -0.04 2.98 3.08 2jypA1 TYR 31 HD2 0.03 0.01 -0.52 -0.04 7.15 6.63 2jypA1 TYR 31 HE2 0.05 -0.19 -0.38 -0.04 6.85 6.29 2jypA1 CYS 32 H 0.26 0.35 0.70 -0.55 8.50 9.27 2jypA1 CYS 32 HA 0.11 0.18 0.91 -0.75 4.58 5.03 2jypA1 CYS 32 HB2 0.12 0.05 0.14 -0.04 2.97 3.23 2jypA1 CYS 32 HB3 0.09 0.04 0.11 -0.04 2.97 3.17 2jypA1 SER 33 H 0.17 1.48 0.45 -0.55 8.46 10.02 2jypA1 SER 33 HA 0.10 0.13 0.46 -0.75 4.49 4.42 2jypA1 SER 33 HB2 0.12 0.25 0.20 -0.04 3.95 4.48 2jypA1 SER 33 HB3 0.14 -0.22 -0.82 -0.04 3.93 2.98 2jypA1 TYR 34 H 0.19 -0.21 -0.30 -0.55 8.29 7.41 2jypA1 TYR 34 HA -0.02 0.25 0.74 -0.75 4.56 4.78 2jypA1 TYR 34 HB2 -0.13 -0.18 -0.32 -0.04 3.06 2.39 2jypA1 TYR 34 HB3 -0.04 0.07 -0.10 -0.04 2.98 2.87 2jypA1 TYR 34 HD2 -0.03 -0.06 -0.43 -0.04 7.15 6.59 2jypA1 TYR 34 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.75 2jypA1 THR 35 H 0.12 -0.21 -0.66 -0.55 8.28 6.98 2jypA1 THR 35 HA 0.08 0.07 0.16 -0.75 4.39 3.95 2jypA1 THR 35 HB 0.09 0.27 0.11 -0.04 4.32 4.74 2jypA1 THR 35 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.13 2jypA1 ASN 36 H 0.03 0.10 0.01 -0.55 8.53 8.12 2jypA1 ASN 36 HA -0.01 0.30 0.67 -0.75 4.76 4.97 2jypA1 ASN 36 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 2jypA1 ASN 36 HB3 -0.01 0.01 0.04 -0.04 2.79 2.80 2jypA1 ASN 36 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 2jypA1 ASN 36 HD22 0.02 0.03 -0.09 -0.04 7.74 7.67