============================================================================= 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 16 0.840 9.494 4.761 -3.400 -99.200 -91.000 HIS 20 0.900 5.340 9.098 -2.469 -99.200 -91.000 HIS 25 0.900 3.783 20.255 0.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wsoA15 PRO 2 HA -0.05 -0.10 0.22 -0.51 4.44 4.00 1wsoA15 PRO 2 HB2 -0.03 0.04 -0.09 -0.04 2.28 2.16 1wsoA15 PRO 2 HB3 0.00 -0.00 0.04 -0.04 2.02 2.02 1wsoA15 PRO 2 HG2 -0.00 -0.06 0.03 -0.04 2.03 1.96 1wsoA15 PRO 2 HG3 0.14 0.00 0.01 -0.04 2.03 2.14 1wsoA15 PRO 2 HD2 0.10 -0.02 0.02 -0.04 3.68 3.74 1wsoA15 PRO 2 HD3 0.04 0.02 0.02 -0.04 3.65 3.69 1wsoA15 LEU 3 H -0.07 0.08 0.07 -0.55 8.37 7.91 1wsoA15 LEU 3 HA -0.17 0.11 0.50 -0.75 4.35 4.04 1wsoA15 LEU 3 HB2 -0.04 0.02 0.12 -0.04 1.64 1.69 1wsoA15 LEU 3 HB3 -0.05 -0.03 0.12 -0.04 1.64 1.64 1wsoA15 LEU 3 HG -0.02 -0.08 -0.34 -0.04 1.64 1.15 1wsoA15 LEU 3 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1wsoA15 LEU 3 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1wsoA15 PRO 4 HA 0.14 0.05 0.53 -0.51 4.44 4.65 1wsoA15 PRO 4 HB2 0.11 -0.25 0.11 -0.04 2.28 2.21 1wsoA15 PRO 4 HB3 0.39 0.30 0.32 -0.04 2.02 2.99 1wsoA15 PRO 4 HG2 0.06 0.00 0.14 -0.04 2.03 2.19 1wsoA15 PRO 4 HG3 0.18 0.05 0.14 -0.04 2.03 2.36 1wsoA15 PRO 4 HD2 -0.01 0.11 0.24 -0.04 3.68 3.98 1wsoA15 PRO 4 HD3 -0.07 0.20 0.24 -0.04 3.65 3.98 1wsoA15 ASP 5 H 0.06 0.15 0.22 -0.55 8.40 8.29 1wsoA15 ASP 5 HA 0.02 0.23 0.61 -0.75 4.63 4.73 1wsoA15 ASP 5 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 1wsoA15 ASP 5 HB3 0.02 0.08 0.07 -0.04 2.70 2.83 1wsoA15 CYS 6 H 0.03 0.13 0.06 -0.55 8.50 8.17 1wsoA15 CYS 6 HA 0.01 0.06 0.36 -0.75 4.58 4.25 1wsoA15 CYS 6 HB2 0.01 0.14 -0.41 -0.04 2.97 2.67 1wsoA15 CYS 6 HB3 0.00 -0.15 0.02 -0.04 2.97 2.80 1wsoA15 CYS 7 H 0.03 0.01 -0.62 -0.55 8.50 7.37 1wsoA15 CYS 7 HA 0.01 0.12 0.43 -0.75 4.58 4.39 1wsoA15 CYS 7 HB2 0.05 -0.14 0.05 -0.04 2.97 2.88 1wsoA15 CYS 7 HB3 0.03 0.15 -0.08 -0.04 2.97 3.03 1wsoA15 ARG 8 H 0.02 0.23 -0.40 -0.55 8.46 7.76 1wsoA15 ARG 8 HA 0.01 0.12 0.57 -0.75 4.34 4.28 1wsoA15 ARG 8 HB2 0.01 0.00 0.10 -0.04 1.90 1.97 1wsoA15 ARG 8 HB3 0.01 0.11 0.21 -0.04 1.80 2.09 1wsoA15 ARG 8 HG2 0.00 0.01 -0.01 -0.04 1.67 1.64 1wsoA15 ARG 8 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 1wsoA15 ARG 8 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 1wsoA15 ARG 8 HD3 0.00 -0.00 -0.23 -0.04 3.22 2.95 1wsoA15 GLN 9 H 0.01 0.30 -0.03 -0.55 8.47 8.20 1wsoA15 GLN 9 HA 0.00 0.21 0.73 -0.75 4.36 4.55 1wsoA15 GLN 9 HB2 0.01 -0.11 -0.00 -0.04 2.15 2.00 1wsoA15 GLN 9 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1wsoA15 GLN 9 HG2 0.01 0.04 -0.15 -0.04 2.40 2.25 1wsoA15 GLN 9 HG3 0.01 0.03 -0.02 -0.04 2.39 2.36 1wsoA15 GLN 9 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1wsoA15 GLN 9 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 1wsoA15 LYS 10 H 0.01 0.10 -0.39 -0.55 8.42 7.58 1wsoA15 LYS 10 HA 0.00 0.04 0.36 -0.75 4.32 3.97 1wsoA15 LYS 10 HB2 0.00 0.08 0.15 -0.04 1.87 2.06 1wsoA15 LYS 10 HB3 0.00 -0.07 0.10 -0.04 1.79 1.78 1wsoA15 LYS 10 HG2 0.00 0.14 -0.20 -0.04 1.46 1.36 1wsoA15 LYS 10 HG3 0.00 0.02 -0.69 -0.04 1.46 0.75 1wsoA15 LYS 10 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1wsoA15 LYS 10 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 1wsoA15 LYS 10 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1wsoA15 LYS 10 HE3 0.00 0.06 -0.09 -0.04 2.99 2.92 1wsoA15 THR 11 H 0.00 0.10 -0.06 -0.55 8.28 7.77 1wsoA15 THR 11 HA 0.00 0.25 0.84 -0.75 4.39 4.73 1wsoA15 THR 11 HB 0.00 0.01 0.08 -0.04 4.32 4.38 1wsoA15 THR 11 HG23 0.00 -0.02 -0.23 -0.04 1.22 0.94 1wsoA15 CYS 12 H 0.00 0.18 0.06 -0.55 8.50 8.19 1wsoA15 CYS 12 HA -0.01 0.16 0.41 -0.75 4.58 4.39 1wsoA15 CYS 12 HB2 -0.01 0.07 0.16 -0.04 2.97 3.15 1wsoA15 CYS 12 HB3 -0.00 -0.02 -0.37 -0.04 2.97 2.54 1wsoA15 SER 13 H -0.02 0.17 0.10 -0.55 8.46 8.17 1wsoA15 SER 13 HA -0.02 0.13 0.41 -0.75 4.49 4.26 1wsoA15 SER 13 HB2 -0.04 0.06 0.11 -0.04 3.95 4.04 1wsoA15 SER 13 HB3 -0.07 -0.16 -0.04 -0.04 3.93 3.62 1wsoA15 CYS 14 H -0.03 0.25 0.19 -0.55 8.50 8.36 1wsoA15 CYS 14 HA 0.02 0.01 0.63 -0.75 4.58 4.49 1wsoA15 CYS 14 HB2 0.05 0.09 0.03 -0.04 2.97 3.10 1wsoA15 CYS 14 HB3 0.10 0.00 0.16 -0.04 2.97 3.19 1wsoA15 ARG 15 H -0.14 0.10 -0.09 -0.55 8.46 7.78 1wsoA15 ARG 15 HA -0.81 0.16 0.54 -0.75 4.34 3.48 1wsoA15 ARG 15 HB2 -0.14 -0.01 0.11 -0.04 1.90 1.81 1wsoA15 ARG 15 HB3 -0.18 0.06 0.07 -0.04 1.80 1.71 1wsoA15 ARG 15 HG2 -0.16 0.03 0.08 -0.04 1.67 1.57 1wsoA15 ARG 15 HG3 -0.25 0.02 0.07 -0.04 1.67 1.46 1wsoA15 ARG 15 HD2 -0.05 0.06 0.01 -0.04 3.22 3.20 1wsoA15 ARG 15 HD3 -0.07 -0.03 0.02 -0.04 3.22 3.11 1wsoA15 LEU 16 H -0.24 0.16 -1.07 -0.55 8.37 6.67 1wsoA15 LEU 16 HA -0.12 0.13 0.45 -0.75 4.35 4.06 1wsoA15 LEU 16 HB2 -0.05 0.04 0.06 -0.04 1.64 1.66 1wsoA15 LEU 16 HB3 -0.07 0.19 0.02 -0.04 1.64 1.74 1wsoA15 LEU 16 HG -0.00 0.03 -0.44 -0.04 1.64 1.19 1wsoA15 LEU 16 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1wsoA15 LEU 16 HD23 0.03 -0.03 0.05 -0.04 0.89 0.90 1wsoA15 TYR 17 H -0.42 0.25 -0.14 -0.55 8.29 7.42 1wsoA15 TYR 17 HA -0.10 0.11 0.45 -0.75 4.56 4.27 1wsoA15 TYR 17 HB2 -0.53 0.09 0.00 -0.04 3.06 2.58 1wsoA15 TYR 17 HB3 -0.16 -0.02 0.08 -0.04 2.98 2.84 1wsoA15 TYR 17 HD2 -0.19 -0.07 -0.10 -0.04 7.15 6.74 1wsoA15 TYR 17 HE2 -0.06 -0.04 0.03 -0.04 6.85 6.74 1wsoA15 GLU 18 H -0.78 0.11 -0.29 -0.55 8.60 7.08 1wsoA15 GLU 18 HA 0.16 0.09 0.31 -0.75 4.29 4.09 1wsoA15 GLU 18 HB2 0.00 0.04 0.00 -0.04 2.09 2.10 1wsoA15 GLU 18 HB3 -0.14 -0.01 0.07 -0.04 1.99 1.87 1wsoA15 GLU 18 HG2 -0.32 -0.08 0.12 -0.04 2.34 2.02 1wsoA15 GLU 18 HG3 -0.18 -0.06 0.00 -0.04 2.34 2.07 1wsoA15 LEU 19 H -0.10 0.19 -0.55 -0.55 8.37 7.36 1wsoA15 LEU 19 HA -0.00 0.06 0.34 -0.75 4.35 4.00 1wsoA15 LEU 19 HB2 -0.03 0.29 0.16 -0.04 1.64 2.02 1wsoA15 LEU 19 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 1wsoA15 LEU 19 HG -0.03 -0.01 0.04 -0.04 1.64 1.60 1wsoA15 LEU 19 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.87 1wsoA15 LEU 19 HD23 -0.10 -0.06 0.08 -0.04 0.89 0.77 1wsoA15 LEU 20 H 0.06 0.29 -0.14 -0.55 8.37 8.04 1wsoA15 LEU 20 HA 0.07 0.09 0.50 -0.75 4.35 4.26 1wsoA15 LEU 20 HB2 0.18 0.07 0.03 -0.04 1.64 1.89 1wsoA15 LEU 20 HB3 0.09 0.03 0.03 -0.04 1.64 1.75 1wsoA15 LEU 20 HG 0.05 -0.07 0.02 -0.04 1.64 1.60 1wsoA15 LEU 20 HD13 0.07 0.02 0.05 -0.04 0.93 1.03 1wsoA15 LEU 20 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1wsoA15 HIS 21 H 0.26 0.60 -0.09 -0.55 8.41 8.63 1wsoA15 HIS 21 HA 0.04 0.05 0.30 -0.75 4.63 4.26 1wsoA15 HIS 21 HB2 0.14 -0.00 0.04 -0.04 3.26 3.40 1wsoA15 HIS 21 HB3 0.07 -0.02 0.01 -0.04 3.20 3.21 1wsoA15 HIS 21 HD2 0.07 -0.06 -0.03 -0.04 6.97 6.91 1wsoA15 HIS 21 HE1 -0.05 0.06 -0.00 -0.04 7.75 7.71 1wsoA15 GLY 22 H 0.12 0.19 -0.82 -0.55 8.43 7.37 1wsoA15 GLY 22 HA2 0.06 0.14 0.90 -0.51 4.01 4.60 1wsoA15 GLY 22 HA3 0.06 0.07 0.26 -0.51 4.01 3.90 1wsoA15 ALA 23 H 0.06 0.43 0.05 -0.55 8.40 8.39 1wsoA15 ALA 23 HA 0.04 0.11 0.68 -0.75 4.34 4.42 1wsoA15 ALA 23 HB3 0.03 0.03 0.16 -0.04 1.41 1.60 1wsoA15 GLY 24 H 0.07 0.15 -0.61 -0.55 8.43 7.49 1wsoA15 GLY 24 HA2 0.11 -0.02 0.37 -0.51 4.01 3.96 1wsoA15 GLY 24 HA3 0.06 0.06 0.44 -0.51 4.01 4.06 1wsoA15 ASN 25 H 0.10 0.23 0.01 -0.55 8.53 8.32 1wsoA15 ASN 25 HA -0.09 0.16 0.63 -0.75 4.76 4.71 1wsoA15 ASN 25 HB2 -0.07 0.41 0.20 -0.04 2.88 3.38 1wsoA15 ASN 25 HB3 -0.11 -0.02 0.14 -0.04 2.79 2.77 1wsoA15 ASN 25 HD21 -0.16 0.06 0.10 -0.04 7.03 6.99 1wsoA15 ASN 25 HD22 -0.13 -0.01 0.01 -0.04 7.74 7.57 1wsoA15 HIS 26 H 0.22 0.12 -0.04 -0.55 8.41 8.17 1wsoA15 HIS 26 HA -0.02 0.10 0.43 -0.75 4.63 4.38 1wsoA15 HIS 26 HB2 -0.01 0.03 0.01 -0.04 3.26 3.25 1wsoA15 HIS 26 HB3 -0.01 0.06 0.04 -0.04 3.20 3.25 1wsoA15 HIS 26 HD2 -0.01 0.03 0.01 -0.04 6.97 6.96 1wsoA15 HIS 26 HE1 -0.00 0.06 0.02 -0.04 7.75 7.78 1wsoA15 ALA 27 H 0.08 0.14 -0.54 -0.55 8.40 7.53 1wsoA15 ALA 27 HA 0.03 0.07 0.34 -0.75 4.34 4.03 1wsoA15 ALA 27 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1wsoA15 ALA 28 H -0.03 0.28 -0.38 -0.55 8.40 7.73 1wsoA15 ALA 28 HA -0.03 0.12 0.62 -0.75 4.34 4.30 1wsoA15 ALA 28 HB3 -0.10 0.04 0.05 -0.04 1.41 1.36 1wsoA15 GLY 29 H -0.04 0.27 -0.09 -0.55 8.43 8.02 1wsoA15 GLY 29 HA2 -0.04 0.06 0.43 -0.51 4.01 3.95 1wsoA15 GLY 29 HA3 -0.04 0.02 0.33 -0.51 4.01 3.80 1wsoA15 ILE 30 H 0.01 0.45 -0.19 -0.55 8.25 7.96 1wsoA15 ILE 30 HA 0.01 0.30 0.67 -0.75 4.18 4.40 1wsoA15 ILE 30 HB 0.02 -0.01 0.02 -0.04 1.89 1.88 1wsoA15 ILE 30 HG12 0.05 0.06 0.06 -0.04 1.49 1.61 1wsoA15 ILE 30 HG13 0.04 -0.07 -0.03 -0.04 1.21 1.12 1wsoA15 ILE 30 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 1wsoA15 ILE 30 HD13 0.03 0.01 -0.05 -0.04 0.88 0.83 1wsoA15 LEU 31 H 0.00 0.23 -0.17 -0.55 8.37 7.89 1wsoA15 LEU 31 HA 0.00 0.01 0.35 -0.75 4.35 3.96 1wsoA15 LEU 31 HB2 -0.00 0.06 0.31 -0.04 1.64 1.96 1wsoA15 LEU 31 HB3 -0.00 -0.06 0.00 -0.04 1.64 1.54 1wsoA15 LEU 31 HG 0.00 -0.08 0.06 -0.04 1.64 1.59 1wsoA15 LEU 31 HD13 0.01 -0.07 0.08 -0.04 0.93 0.91 1wsoA15 LEU 31 HD23 0.01 -0.09 -0.03 -0.04 0.89 0.74 1wsoA15 THR 32 H -0.01 0.25 -0.47 -0.55 8.28 7.50 1wsoA15 THR 32 HA -0.01 0.11 0.72 -0.75 4.39 4.45 1wsoA15 THR 32 HB -0.01 -0.06 0.03 -0.04 4.32 4.24 1wsoA15 THR 32 HG23 -0.02 -0.06 0.01 -0.04 1.22 1.11 1wsoA15 LEU 33 H -0.01 0.16 -0.37 -0.55 8.37 7.60 1wsoA15 LEU 33 HA -0.01 0.14 0.62 -0.75 4.35 4.35 1wsoA15 LEU 33 HB2 -0.01 -0.03 0.12 -0.04 1.64 1.67 1wsoA15 LEU 33 HB3 -0.00 0.06 0.22 -0.04 1.64 1.87 1wsoA15 LEU 33 HG -0.01 -0.00 0.06 -0.04 1.64 1.65 1wsoA15 LEU 33 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.87 1wsoA15 LEU 33 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87