============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 12 0.900 -0.390 3.819 2.923 -99.200 -91.000 PHE 16 1.000 -2.195 -4.189 5.991 -99.200 -91.000 TYR 27 0.840 11.600 9.863 2.651 -99.200 -91.000 PHE 31 1.000 4.818 7.822 14.310 -99.200 -91.000 TYR 32 0.840 -1.419 3.388 9.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baiA15 MET 1 HA -0.00 -0.08 0.21 -0.75 4.52 3.90 2baiA15 MET 1 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.14 2baiA15 MET 1 HB3 -0.00 -0.00 -0.12 -0.04 2.03 1.86 2baiA15 MET 1 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.61 2baiA15 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 2baiA15 MET 1 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 2baiA15 ALA 2 H -0.00 0.24 0.13 -0.55 8.40 8.21 2baiA15 ALA 2 HA 0.00 0.14 0.64 -0.75 4.34 4.37 2baiA15 ALA 2 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 2baiA15 THR 3 H 0.00 0.23 -0.09 -0.55 8.28 7.87 2baiA15 THR 3 HA -0.01 0.05 0.61 -0.75 4.39 4.29 2baiA15 THR 3 HB -0.01 0.09 -0.09 -0.04 4.32 4.26 2baiA15 THR 3 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 2baiA15 THR 4 H -0.01 0.12 0.00 -0.55 8.28 7.84 2baiA15 THR 4 HA -0.00 -0.00 0.30 -0.75 4.39 3.93 2baiA15 THR 4 HB -0.01 0.05 -0.37 -0.04 4.32 3.95 2baiA15 THR 4 HG23 0.04 0.03 0.01 -0.04 1.22 1.26 2baiA15 MET 5 H 0.01 0.02 0.00 -0.55 8.47 7.96 2baiA15 MET 5 HA 0.02 0.15 0.42 -0.75 4.52 4.36 2baiA15 MET 5 HB2 0.02 0.01 0.02 -0.04 2.15 2.16 2baiA15 MET 5 HB3 0.02 -0.07 0.10 -0.04 2.03 2.03 2baiA15 MET 5 HG2 0.01 -0.04 -0.11 -0.04 2.63 2.44 2baiA15 MET 5 HG3 0.01 0.02 -0.02 -0.04 2.56 2.53 2baiA15 MET 5 HE3 0.01 0.01 -0.01 -0.04 2.10 2.08 2baiA15 GLU 6 H 0.04 0.15 0.09 -0.55 8.60 8.32 2baiA15 GLU 6 HA 0.07 0.29 0.98 -0.75 4.29 4.87 2baiA15 GLU 6 HB2 0.10 -0.03 0.21 -0.04 2.09 2.32 2baiA15 GLU 6 HB3 0.07 0.10 0.02 -0.04 1.99 2.14 2baiA15 GLU 6 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 2baiA15 GLU 6 HG3 0.05 -0.02 0.10 -0.04 2.34 2.43 2baiA15 GLN 7 H 0.03 0.19 -0.33 -0.55 8.47 7.82 2baiA15 GLN 7 HA 0.04 0.24 0.97 -0.75 4.36 4.86 2baiA15 GLN 7 HB2 0.02 0.05 0.14 -0.04 2.15 2.32 2baiA15 GLN 7 HB3 0.02 0.06 -0.01 -0.04 2.02 2.06 2baiA15 GLN 7 HG2 0.02 -0.09 -0.02 -0.04 2.40 2.27 2baiA15 GLN 7 HG3 0.02 0.01 -0.01 -0.04 2.39 2.37 2baiA15 GLN 7 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 2baiA15 GLN 7 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2baiA15 GLU 8 H 0.06 0.17 -0.18 -0.55 8.60 8.10 2baiA15 GLU 8 HA 0.05 -0.13 0.18 -0.75 4.29 3.62 2baiA15 GLU 8 HB2 0.02 0.34 0.02 -0.04 2.09 2.44 2baiA15 GLU 8 HB3 0.02 -0.05 0.17 -0.04 1.99 2.08 2baiA15 GLU 8 HG2 0.05 -0.07 -0.02 -0.04 2.34 2.25 2baiA15 GLU 8 HG3 0.03 0.06 -0.21 -0.04 2.34 2.17 2baiA15 ILE 9 H 0.02 0.05 -0.28 -0.55 8.25 7.49 2baiA15 ILE 9 HA 0.01 -0.05 0.80 -0.75 4.18 4.18 2baiA15 ILE 9 HB 0.02 -0.15 -0.09 -0.04 1.89 1.62 2baiA15 ILE 9 HG12 0.02 0.01 -1.14 -0.04 1.49 0.34 2baiA15 ILE 9 HG13 0.01 -0.05 -0.17 -0.04 1.21 0.96 2baiA15 ILE 9 HG23 0.01 0.01 -0.01 -0.04 0.93 0.89 2baiA15 ILE 9 HD13 0.01 -0.01 0.08 -0.04 0.88 0.91 2baiA15 CYS 10 H 0.01 -0.08 -0.01 -0.55 8.50 7.88 2baiA15 CYS 10 HA 0.03 0.32 0.88 -0.75 4.58 5.05 2baiA15 CYS 10 HB2 -0.07 0.05 -0.34 -0.04 2.97 2.56 2baiA15 CYS 10 HB3 0.17 -0.41 -0.09 -0.04 2.97 2.60 2baiA15 ALA 11 H 0.15 0.21 0.06 -0.55 8.40 8.27 2baiA15 ALA 11 HA -0.07 0.20 0.61 -0.75 4.34 4.32 2baiA15 ALA 11 HB3 -0.21 0.02 0.11 -0.04 1.41 1.29 2baiA15 HIS 12 H 0.24 -0.24 -0.72 -0.55 8.41 7.14 2baiA15 HIS 12 HA -0.01 0.25 0.77 -0.75 4.63 4.89 2baiA15 HIS 12 HB2 -0.02 -0.07 -0.07 -0.04 3.26 3.07 2baiA15 HIS 12 HB3 -0.01 0.08 0.04 -0.04 3.20 3.27 2baiA15 HIS 12 HD2 0.03 0.07 -0.08 -0.04 6.97 6.94 2baiA15 HIS 12 HE1 0.10 0.03 -0.05 -0.04 7.75 7.79 2baiA15 SER 13 H 0.12 -0.17 -0.15 -0.55 8.46 7.72 2baiA15 SER 13 HA 0.03 0.31 0.88 -0.75 4.49 4.95 2baiA15 SER 13 HB2 -0.02 -0.19 0.01 -0.04 3.95 3.71 2baiA15 SER 13 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 2baiA15 MET 14 H -0.01 0.13 -0.12 -0.55 8.47 7.92 2baiA15 MET 14 HA 0.01 0.15 0.84 -0.75 4.52 4.77 2baiA15 MET 14 HB2 0.01 0.09 0.03 -0.04 2.15 2.24 2baiA15 MET 14 HB3 0.01 0.17 0.07 -0.04 2.03 2.24 2baiA15 MET 14 HG2 -0.00 -0.12 0.00 -0.04 2.63 2.46 2baiA15 MET 14 HG3 0.01 0.04 0.01 -0.04 2.56 2.57 2baiA15 MET 14 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 2baiA15 THR 15 H -0.00 0.13 0.04 -0.55 8.28 7.90 2baiA15 THR 15 HA -0.00 0.28 0.73 -0.75 4.39 4.64 2baiA15 THR 15 HB 0.08 0.06 0.14 -0.04 4.32 4.57 2baiA15 THR 15 HG23 0.03 0.08 -0.09 -0.04 1.22 1.20 2baiA15 PHE 16 H 0.26 0.25 0.12 -0.55 8.34 8.41 2baiA15 PHE 16 HA -0.05 0.17 0.29 -0.75 4.62 4.27 2baiA15 PHE 16 HB2 -0.02 -0.03 0.12 -0.04 3.15 3.18 2baiA15 PHE 16 HB3 -0.03 0.09 -0.05 -0.04 3.06 3.03 2baiA15 PHE 16 HD2 -0.04 -0.03 0.02 -0.04 7.28 7.20 2baiA15 PHE 16 HE2 -0.06 0.05 -0.00 -0.04 7.38 7.32 2baiA15 PHE 16 HZ -0.08 0.04 -0.00 -0.04 7.32 7.24 2baiA15 GLU 17 H 0.11 0.02 -0.19 -0.55 8.60 7.98 2baiA15 GLU 17 HA 0.05 0.21 0.53 -0.75 4.29 4.33 2baiA15 GLU 17 HB2 0.03 0.05 -0.07 -0.04 2.09 2.06 2baiA15 GLU 17 HB3 0.03 0.09 0.07 -0.04 1.99 2.14 2baiA15 GLU 17 HG2 0.06 -0.15 0.06 -0.04 2.34 2.28 2baiA15 GLU 17 HG3 0.04 0.10 0.02 -0.04 2.34 2.46 2baiA15 GLU 18 H 0.02 -0.06 -0.36 -0.55 8.60 7.65 2baiA15 GLU 18 HA 0.00 0.30 0.90 -0.75 4.29 4.75 2baiA15 GLU 18 HB2 0.00 -0.25 0.08 -0.04 2.09 1.88 2baiA15 GLU 18 HB3 -0.00 0.06 0.12 -0.04 1.99 2.13 2baiA15 GLU 18 HG2 0.01 0.12 -0.04 -0.04 2.34 2.39 2baiA15 GLU 18 HG3 0.01 -0.07 -0.13 -0.04 2.34 2.10 2baiA15 CYS 19 H -0.04 0.11 -0.32 -0.55 8.50 7.70 2baiA15 CYS 19 HA -0.08 0.16 0.87 -0.75 4.58 4.77 2baiA15 CYS 19 HB2 -0.10 -0.29 -0.17 -0.04 2.97 2.37 2baiA15 CYS 19 HB3 -0.27 0.05 -0.13 -0.04 2.97 2.58 2baiA15 PRO 20 HA -0.01 0.13 0.55 -0.51 4.44 4.60 2baiA15 PRO 20 HB2 0.01 0.01 -0.03 -0.04 2.28 2.22 2baiA15 PRO 20 HB3 0.03 0.12 0.14 -0.04 2.02 2.27 2baiA15 PRO 20 HG2 -0.00 0.01 -0.05 -0.04 2.03 1.95 2baiA15 PRO 20 HG3 0.02 0.22 -0.02 -0.04 2.03 2.20 2baiA15 PRO 20 HD2 -0.02 0.15 -0.58 -0.04 3.68 3.18 2baiA15 PRO 20 HD3 -0.01 -0.34 -0.95 -0.04 3.65 2.31 2baiA15 LYS 21 H -0.04 0.18 -0.25 -0.55 8.42 7.76 2baiA15 LYS 21 HA -0.01 0.17 0.42 -0.75 4.32 4.15 2baiA15 LYS 21 HB2 -0.02 0.01 0.01 -0.04 1.87 1.83 2baiA15 LYS 21 HB3 -0.01 0.05 -0.15 -0.04 1.79 1.64 2baiA15 LYS 21 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.40 2baiA15 LYS 21 HG3 -0.00 0.01 -0.03 -0.04 1.46 1.40 2baiA15 LYS 21 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.52 2baiA15 LYS 21 HD3 0.01 0.19 -0.05 -0.04 1.68 1.78 2baiA15 LYS 21 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2baiA15 LYS 21 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2baiA15 CYS 22 H -0.10 0.05 -0.39 -0.55 8.50 7.51 2baiA15 CYS 22 HA -0.01 0.07 0.21 -0.75 4.58 4.10 2baiA15 CYS 22 HB2 -0.13 0.02 0.00 -0.04 2.97 2.82 2baiA15 CYS 22 HB3 -0.27 -0.10 -0.00 -0.04 2.97 2.55 2baiA15 SER 23 H -0.09 0.10 -0.99 -0.55 8.46 6.94 2baiA15 SER 23 HA -0.00 0.11 0.61 -0.75 4.49 4.46 2baiA15 SER 23 HB2 0.01 0.02 -0.04 -0.04 3.95 3.89 2baiA15 SER 23 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.91 2baiA15 ALA 24 H -0.00 0.20 -0.14 -0.55 8.40 7.91 2baiA15 ALA 24 HA 0.04 0.15 0.94 -0.75 4.34 4.71 2baiA15 ALA 24 HB3 0.02 -0.01 0.14 -0.04 1.41 1.51 2baiA15 LEU 25 H 0.06 0.23 -0.40 -0.55 8.37 7.71 2baiA15 LEU 25 HA 0.03 0.14 0.52 -0.75 4.35 4.29 2baiA15 LEU 25 HB2 0.06 0.16 0.00 -0.04 1.64 1.82 2baiA15 LEU 25 HB3 0.09 -0.16 0.01 -0.04 1.64 1.55 2baiA15 LEU 25 HG -0.05 0.01 0.07 -0.04 1.64 1.63 2baiA15 LEU 25 HD13 0.00 0.02 -0.20 -0.04 0.93 0.71 2baiA15 LEU 25 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 2baiA15 GLN 26 H 0.08 0.08 -0.43 -0.55 8.47 7.66 2baiA15 GLN 26 HA 0.07 0.03 0.23 -0.75 4.36 3.94 2baiA15 GLN 26 HB2 0.10 0.04 -0.48 -0.04 2.15 1.77 2baiA15 GLN 26 HB3 0.18 0.02 0.15 -0.04 2.02 2.32 2baiA15 GLN 26 HG2 0.05 -0.02 0.04 -0.04 2.40 2.43 2baiA15 GLN 26 HG3 0.04 -0.01 0.07 -0.04 2.39 2.45 2baiA15 GLN 26 HE21 0.05 0.00 -0.06 -0.04 6.97 6.93 2baiA15 GLN 26 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 2baiA15 TYR 27 H 0.21 -0.03 -0.57 -0.55 8.29 7.36 2baiA15 TYR 27 HA 0.00 0.25 0.87 -0.75 4.56 4.93 2baiA15 TYR 27 HB2 0.02 0.06 -0.10 -0.04 3.06 3.00 2baiA15 TYR 27 HB3 0.02 -0.20 -0.03 -0.04 2.98 2.74 2baiA15 TYR 27 HD2 0.01 0.03 -0.21 -0.04 7.15 6.94 2baiA15 TYR 27 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 2baiA15 ARG 28 H -0.02 0.19 0.09 -0.55 8.46 8.17 2baiA15 ARG 28 HA -0.03 0.13 0.20 -0.75 4.34 3.88 2baiA15 ARG 28 HB2 -0.07 0.05 0.03 -0.04 1.90 1.87 2baiA15 ARG 28 HB3 -0.06 0.00 0.09 -0.04 1.80 1.79 2baiA15 ARG 28 HG2 0.09 0.08 -0.39 -0.04 1.67 1.41 2baiA15 ARG 28 HG3 0.03 0.03 -0.06 -0.04 1.67 1.63 2baiA15 ARG 28 HD2 -0.00 0.04 0.08 -0.04 3.22 3.29 2baiA15 ARG 28 HD3 0.22 -0.24 0.03 -0.04 3.22 3.18 2baiA15 ASN 29 H 0.19 -0.08 -0.73 -0.55 8.53 7.37 2baiA15 ASN 29 HA 0.14 0.02 0.26 -0.75 4.76 4.42 2baiA15 ASN 29 HB2 0.16 -0.09 -0.01 -0.04 2.88 2.90 2baiA15 ASN 29 HB3 0.15 0.12 -0.05 -0.04 2.79 2.97 2baiA15 ASN 29 HD21 0.04 0.00 0.01 -0.04 7.03 7.04 2baiA15 ASN 29 HD22 0.10 0.03 -0.01 -0.04 7.74 7.82 2baiA15 GLY 30 H 0.15 0.18 -0.17 -0.55 8.43 8.04 2baiA15 GLY 30 HA2 0.20 0.04 0.48 -0.51 4.01 4.22 2baiA15 GLY 30 HA3 0.13 0.10 0.44 -0.51 4.01 4.17 2baiA15 PHE 31 H 0.35 0.53 0.42 -0.55 8.34 9.09 2baiA15 PHE 31 HA 0.09 0.15 0.88 -0.75 4.62 4.98 2baiA15 PHE 31 HB2 0.07 0.31 0.01 -0.04 3.15 3.50 2baiA15 PHE 31 HB3 0.08 -0.03 0.10 -0.04 3.06 3.17 2baiA15 PHE 31 HD2 0.05 0.02 0.09 -0.04 7.28 7.39 2baiA15 PHE 31 HE2 0.03 -0.03 0.03 -0.04 7.38 7.36 2baiA15 PHE 31 HZ 0.02 -0.03 0.03 -0.04 7.32 7.30 2baiA15 TYR 32 H 0.31 0.25 -0.18 -0.55 8.29 8.12 2baiA15 TYR 32 HA 0.04 0.12 0.23 -0.75 4.56 4.20 2baiA15 TYR 32 HB2 -0.07 0.05 0.11 -0.04 3.06 3.11 2baiA15 TYR 32 HB3 -0.04 0.02 -0.56 -0.04 2.98 2.35 2baiA15 TYR 32 HD2 0.05 0.00 0.01 -0.04 7.15 7.17 2baiA15 TYR 32 HE2 0.11 -0.01 -0.01 -0.04 6.85 6.89