============================================================================= 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. TYR 17 0.840 -4.536 -0.538 -0.828 -99.200 -91.000 HIS 21 0.900 1.662 -4.761 -4.390 -99.200 -91.000 HIS 26 0.900 2.046 -14.052 5.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r02A1 GLN 1 HA 0.00 -0.03 0.20 -0.75 4.36 3.78 1r02A1 GLN 1 HB2 0.00 -0.02 0.05 -0.04 2.15 2.14 1r02A1 GLN 1 HB3 0.00 0.00 0.05 -0.04 2.02 2.04 1r02A1 GLN 1 HG2 0.00 -0.01 -0.04 -0.04 2.40 2.31 1r02A1 GLN 1 HG3 0.00 0.02 -0.27 -0.04 2.39 2.10 1r02A1 GLN 1 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 1r02A1 GLN 1 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1r02A1 PRO 2 HA 0.00 0.01 0.36 -0.51 4.44 4.30 1r02A1 PRO 2 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 1r02A1 PRO 2 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 1r02A1 PRO 2 HG2 0.00 -0.00 0.05 -0.04 2.03 2.04 1r02A1 PRO 2 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1r02A1 PRO 2 HD2 0.00 0.14 0.14 -0.04 3.68 3.92 1r02A1 PRO 2 HD3 0.00 0.07 0.15 -0.04 3.65 3.83 1r02A1 LEU 3 H 0.00 0.06 -0.62 -0.55 8.37 7.26 1r02A1 LEU 3 HA 0.00 -0.01 0.24 -0.75 4.35 3.83 1r02A1 LEU 3 HB2 0.00 0.19 -0.22 -0.04 1.64 1.57 1r02A1 LEU 3 HB3 0.00 -0.04 0.07 -0.04 1.64 1.64 1r02A1 LEU 3 HG 0.00 0.28 -0.11 -0.04 1.64 1.78 1r02A1 LEU 3 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.85 1r02A1 LEU 3 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1r02A1 PRO 4 HA 0.00 -0.03 0.32 -0.51 4.44 4.23 1r02A1 PRO 4 HB2 0.01 0.01 -0.08 -0.04 2.28 2.17 1r02A1 PRO 4 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 1r02A1 PRO 4 HG2 0.01 0.03 0.06 -0.04 2.03 2.08 1r02A1 PRO 4 HG3 0.00 0.05 0.06 -0.04 2.03 2.11 1r02A1 PRO 4 HD2 0.00 0.12 0.20 -0.04 3.68 3.96 1r02A1 PRO 4 HD3 0.00 0.12 0.12 -0.04 3.65 3.86 1r02A1 ASP 5 H 0.00 0.10 0.14 -0.55 8.40 8.09 1r02A1 ASP 5 HA 0.00 0.09 0.39 -0.75 4.63 4.36 1r02A1 ASP 5 HB2 0.00 0.07 0.20 -0.04 2.71 2.94 1r02A1 ASP 5 HB3 0.00 -0.03 0.25 -0.04 2.70 2.89 1r02A1 CYS 6 H 0.01 0.33 0.30 -0.55 8.50 8.59 1r02A1 CYS 6 HA 0.01 0.21 0.72 -0.75 4.58 4.77 1r02A1 CYS 6 HB2 0.01 0.16 0.18 -0.04 2.97 3.29 1r02A1 CYS 6 HB3 0.02 -0.30 0.26 -0.04 2.97 2.90 1r02A1 CYS 7 H 0.01 0.46 -0.28 -0.55 8.50 8.14 1r02A1 CYS 7 HA -0.00 0.10 0.33 -0.75 4.58 4.26 1r02A1 CYS 7 HB2 0.01 0.04 0.07 -0.04 2.97 3.05 1r02A1 CYS 7 HB3 -0.01 0.09 0.14 -0.04 2.97 3.15 1r02A1 ARG 8 H -0.00 0.14 -0.00 -0.55 8.46 8.04 1r02A1 ARG 8 HA -0.00 0.07 0.27 -0.75 4.34 3.92 1r02A1 ARG 8 HB2 -0.01 0.10 -0.43 -0.04 1.90 1.52 1r02A1 ARG 8 HB3 -0.00 0.06 0.21 -0.04 1.80 2.02 1r02A1 ARG 8 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 1r02A1 ARG 8 HG3 -0.01 0.02 -0.04 -0.04 1.67 1.60 1r02A1 ARG 8 HD2 -0.01 0.00 0.01 -0.04 3.22 3.19 1r02A1 ARG 8 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 1r02A1 GLN 9 H 0.00 -0.13 -0.61 -0.55 8.47 7.19 1r02A1 GLN 9 HA 0.01 -0.03 0.27 -0.75 4.36 3.85 1r02A1 GLN 9 HB2 0.00 -0.05 -0.12 -0.04 2.15 1.94 1r02A1 GLN 9 HB3 0.00 0.20 0.10 -0.04 2.02 2.28 1r02A1 GLN 9 HG2 0.01 -0.11 0.18 -0.04 2.40 2.44 1r02A1 GLN 9 HG3 0.00 0.33 0.15 -0.04 2.39 2.83 1r02A1 GLN 9 HE21 0.00 -0.01 0.06 -0.04 6.97 6.98 1r02A1 GLN 9 HE22 0.00 -0.02 0.03 -0.04 7.69 7.66 1r02A1 LYS 10 H 0.01 0.33 -0.38 -0.55 8.42 7.83 1r02A1 LYS 10 HA 0.01 0.24 0.65 -0.75 4.32 4.46 1r02A1 LYS 10 HB2 0.01 0.30 0.14 -0.04 1.87 2.28 1r02A1 LYS 10 HB3 0.02 -0.25 0.20 -0.04 1.79 1.72 1r02A1 LYS 10 HG2 0.02 -0.07 0.09 -0.04 1.46 1.46 1r02A1 LYS 10 HG3 0.02 0.02 0.13 -0.04 1.46 1.59 1r02A1 LYS 10 HD2 -0.00 0.04 0.02 -0.04 1.69 1.71 1r02A1 LYS 10 HD3 0.00 -0.04 0.02 -0.04 1.68 1.63 1r02A1 LYS 10 HE2 0.01 0.12 -0.12 -0.04 2.99 2.96 1r02A1 LYS 10 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1r02A1 THR 11 H 0.01 0.14 -0.65 -0.55 8.28 7.23 1r02A1 THR 11 HA 0.01 0.08 0.24 -0.75 4.39 3.97 1r02A1 THR 11 HB 0.02 0.02 -0.42 -0.04 4.32 3.90 1r02A1 THR 11 HG23 0.02 -0.03 0.03 -0.04 1.22 1.21 1r02A1 CYS 12 H 0.02 0.17 -0.15 -0.55 8.50 7.98 1r02A1 CYS 12 HA 0.03 0.01 0.27 -0.75 4.58 4.13 1r02A1 CYS 12 HB2 0.02 0.09 -0.47 -0.04 2.97 2.57 1r02A1 CYS 12 HB3 0.02 -0.01 0.31 -0.04 2.97 3.25 1r02A1 SER 13 H 0.04 0.24 -0.21 -0.55 8.46 7.98 1r02A1 SER 13 HA 0.07 0.13 0.34 -0.75 4.49 4.28 1r02A1 SER 13 HB2 0.15 -0.03 0.05 -0.04 3.95 4.09 1r02A1 SER 13 HB3 0.07 0.20 0.11 -0.04 3.93 4.27 1r02A1 CYS 14 H 0.06 0.09 -0.45 -0.55 8.50 7.66 1r02A1 CYS 14 HA 0.17 0.07 0.31 -0.75 4.58 4.37 1r02A1 CYS 14 HB2 0.05 0.01 -0.08 -0.04 2.97 2.91 1r02A1 CYS 14 HB3 0.08 0.04 -0.04 -0.04 2.97 3.01 1r02A1 ARG 15 H 0.06 0.50 -0.51 -0.55 8.46 7.97 1r02A1 ARG 15 HA 0.04 0.02 0.36 -0.75 4.34 4.00 1r02A1 ARG 15 HB2 0.03 0.21 0.17 -0.04 1.90 2.27 1r02A1 ARG 15 HB3 0.02 -0.02 -0.00 -0.04 1.80 1.76 1r02A1 ARG 15 HG2 0.03 -0.11 0.06 -0.04 1.67 1.60 1r02A1 ARG 15 HG3 0.02 0.10 0.10 -0.04 1.67 1.85 1r02A1 ARG 15 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1r02A1 ARG 15 HD3 0.01 0.01 0.02 -0.04 3.22 3.23 1r02A1 LEU 16 H 0.06 0.37 -0.15 -0.55 8.37 8.10 1r02A1 LEU 16 HA -0.02 0.08 0.50 -0.75 4.35 4.15 1r02A1 LEU 16 HB2 -0.04 0.11 0.13 -0.04 1.64 1.80 1r02A1 LEU 16 HB3 -0.11 -0.00 0.03 -0.04 1.64 1.53 1r02A1 LEU 16 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 1r02A1 LEU 16 HD13 0.03 0.06 0.09 -0.04 0.93 1.06 1r02A1 LEU 16 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 1r02A1 TYR 17 H 0.19 0.31 -0.15 -0.55 8.29 8.09 1r02A1 TYR 17 HA 0.06 0.08 0.44 -0.75 4.56 4.38 1r02A1 TYR 17 HB2 0.06 -0.01 0.09 -0.04 3.06 3.16 1r02A1 TYR 17 HB3 0.11 -0.00 0.04 -0.04 2.98 3.08 1r02A1 TYR 17 HD2 0.04 0.04 -0.03 -0.04 7.15 7.16 1r02A1 TYR 17 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 1r02A1 GLU 18 H 0.09 0.32 -0.64 -0.55 8.60 7.83 1r02A1 GLU 18 HA -0.09 0.07 0.60 -0.75 4.29 4.11 1r02A1 GLU 18 HB2 0.02 0.22 0.23 -0.04 2.09 2.52 1r02A1 GLU 18 HB3 -0.06 -0.05 0.00 -0.04 1.99 1.85 1r02A1 GLU 18 HG2 0.17 -0.04 0.01 -0.04 2.34 2.43 1r02A1 GLU 18 HG3 0.11 0.11 -0.12 -0.04 2.34 2.40 1r02A1 LEU 19 H -0.05 0.49 0.06 -0.55 8.37 8.32 1r02A1 LEU 19 HA -0.10 -0.09 0.44 -0.75 4.35 3.84 1r02A1 LEU 19 HB2 -0.03 0.12 0.14 -0.04 1.64 1.82 1r02A1 LEU 19 HB3 -0.03 0.04 0.03 -0.04 1.64 1.64 1r02A1 LEU 19 HG -0.04 -0.06 0.06 -0.04 1.64 1.56 1r02A1 LEU 19 HD13 -0.02 -0.00 0.08 -0.04 0.93 0.95 1r02A1 LEU 19 HD23 -0.01 0.01 0.04 -0.04 0.89 0.88 1r02A1 LEU 20 H -0.05 0.18 -0.67 -0.55 8.37 7.29 1r02A1 LEU 20 HA -0.02 0.06 0.49 -0.75 4.35 4.13 1r02A1 LEU 20 HB2 -0.01 0.01 0.07 -0.04 1.64 1.66 1r02A1 LEU 20 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 1r02A1 LEU 20 HG -0.08 0.09 0.02 -0.04 1.64 1.64 1r02A1 LEU 20 HD13 -0.29 -0.05 -0.17 -0.04 0.93 0.37 1r02A1 LEU 20 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1r02A1 HIS 21 H -0.06 0.22 -0.28 -0.55 8.41 7.74 1r02A1 HIS 21 HA 0.02 0.16 0.78 -0.75 4.63 4.84 1r02A1 HIS 21 HB2 0.04 -0.03 0.07 -0.04 3.26 3.30 1r02A1 HIS 21 HB3 0.08 0.06 0.10 -0.04 3.20 3.39 1r02A1 HIS 21 HD2 0.02 -0.02 -0.35 -0.04 6.97 6.57 1r02A1 HIS 21 HE1 0.04 -0.08 0.02 -0.04 7.75 7.68 1r02A1 GLY 22 H -0.78 0.69 0.17 -0.55 8.43 7.97 1r02A1 GLY 22 HA2 -0.03 0.10 0.57 -0.51 4.01 4.14 1r02A1 GLY 22 HA3 -0.29 0.02 0.36 -0.51 4.01 3.60 1r02A1 ALA 23 H -0.14 0.16 0.04 -0.55 8.40 7.90 1r02A1 ALA 23 HA -0.06 0.17 0.80 -0.75 4.34 4.49 1r02A1 ALA 23 HB3 -0.04 0.00 0.17 -0.04 1.41 1.50 1r02A1 GLY 24 H -0.06 0.23 -0.99 -0.55 8.43 7.06 1r02A1 GLY 24 HA2 -0.00 0.15 0.84 -0.51 4.01 4.49 1r02A1 GLY 24 HA3 -0.01 0.37 0.31 -0.51 4.01 4.16 1r02A1 ASN 25 H -0.16 0.26 -0.55 -0.55 8.53 7.54 1r02A1 ASN 25 HA -0.10 0.09 0.33 -0.75 4.76 4.32 1r02A1 ASN 25 HB2 -0.21 0.04 0.06 -0.04 2.88 2.72 1r02A1 ASN 25 HB3 -0.40 0.03 -0.07 -0.04 2.79 2.31 1r02A1 ASN 25 HD21 -0.08 -0.06 0.20 -0.04 7.03 7.04 1r02A1 ASN 25 HD22 -0.05 0.03 0.04 -0.04 7.74 7.71 1r02A1 HIS 26 H -0.26 0.09 -0.52 -0.55 8.41 7.19 1r02A1 HIS 26 HA -0.00 0.15 0.57 -0.75 4.63 4.60 1r02A1 HIS 26 HB2 -0.01 0.02 0.00 -0.04 3.26 3.23 1r02A1 HIS 26 HB3 -0.01 0.04 0.03 -0.04 3.20 3.22 1r02A1 HIS 26 HD2 -0.01 0.03 -0.05 -0.04 6.97 6.90 1r02A1 HIS 26 HE1 -0.01 0.03 0.02 -0.04 7.75 7.74 1r02A1 ALA 27 H 0.04 0.14 -0.12 -0.55 8.40 7.92 1r02A1 ALA 27 HA 0.04 0.10 0.56 -0.75 4.34 4.28 1r02A1 ALA 27 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1r02A1 ALA 28 H 0.00 0.78 0.08 -0.55 8.40 8.72 1r02A1 ALA 28 HA 0.01 0.06 0.40 -0.75 4.34 4.06 1r02A1 ALA 28 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1r02A1 GLY 29 H -0.00 0.31 -0.32 -0.55 8.43 7.87 1r02A1 GLY 29 HA2 0.00 0.04 0.32 -0.51 4.01 3.87 1r02A1 GLY 29 HA3 0.01 0.10 0.26 -0.51 4.01 3.87 1r02A1 ILE 30 H 0.02 0.21 -0.72 -0.55 8.25 7.21 1r02A1 ILE 30 HA 0.01 0.10 0.61 -0.75 4.18 4.16 1r02A1 ILE 30 HB 0.02 0.11 0.10 -0.04 1.89 2.07 1r02A1 ILE 30 HG12 0.02 -0.07 -0.00 -0.04 1.49 1.40 1r02A1 ILE 30 HG13 0.03 0.08 0.04 -0.04 1.21 1.31 1r02A1 ILE 30 HG23 0.01 -0.02 0.02 -0.04 0.93 0.89 1r02A1 ILE 30 HD13 0.03 -0.07 0.03 -0.04 0.88 0.83 1r02A1 LEU 31 H 0.01 0.40 -0.07 -0.55 8.37 8.17 1r02A1 LEU 31 HA 0.01 0.05 0.54 -0.75 4.35 4.19 1r02A1 LEU 31 HB2 0.02 0.00 0.11 -0.04 1.64 1.72 1r02A1 LEU 31 HB3 0.02 0.06 0.14 -0.04 1.64 1.82 1r02A1 LEU 31 HG 0.01 -0.03 0.17 -0.04 1.64 1.76 1r02A1 LEU 31 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1r02A1 LEU 31 HD23 0.01 0.01 -0.11 -0.04 0.89 0.77 1r02A1 THR 32 H 0.01 0.22 -0.73 -0.55 8.28 7.23 1r02A1 THR 32 HA 0.01 0.14 0.70 -0.75 4.39 4.48 1r02A1 THR 32 HB 0.01 0.09 0.04 -0.04 4.32 4.41 1r02A1 THR 32 HG23 0.00 -0.02 0.09 -0.04 1.22 1.25 1r02A1 LEU 33 H 0.01 0.23 -0.71 -0.55 8.37 7.35 1r02A1 LEU 33 HA 0.01 0.05 0.14 -0.75 4.35 3.79 1r02A1 LEU 33 HB2 0.00 0.16 0.08 -0.04 1.64 1.84 1r02A1 LEU 33 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 1r02A1 LEU 33 HG 0.01 -0.01 -0.50 -0.04 1.64 1.10 1r02A1 LEU 33 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 1r02A1 LEU 33 HD23 0.01 0.02 -0.05 -0.04 0.89 0.82