============================================================================= 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. TYR 6 0.840 8.517 -11.330 -2.757 -99.200 -91.000 TYR 17 0.840 5.569 -7.486 -11.007 -99.200 -91.000 TYR 25 0.840 6.248 -4.883 7.449 -99.200 -91.000 TYR 29 0.840 0.907 -1.682 -3.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bbgA12 ASP 1 HA -0.02 -0.09 0.20 -0.75 4.63 3.97 2bbgA12 ASP 1 HB2 -0.01 -0.01 0.03 -0.04 2.71 2.68 2bbgA12 ASP 1 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 2bbgA12 ASP 2 H -0.06 0.12 0.12 -0.55 8.40 8.03 2bbgA12 ASP 2 HA -0.16 0.19 0.56 -0.75 4.63 4.46 2bbgA12 ASP 2 HB2 -0.05 -0.06 -0.10 -0.04 2.71 2.47 2bbgA12 ASP 2 HB3 -0.06 -0.12 0.10 -0.04 2.70 2.58 2bbgA12 GLY 3 H -0.06 0.20 -0.01 -0.55 8.43 8.02 2bbgA12 GLY 3 HA2 -0.02 0.09 0.46 -0.51 4.01 4.03 2bbgA12 GLY 3 HA3 -0.02 -0.06 0.38 -0.51 4.01 3.81 2bbgA12 LEU 4 H 0.03 0.11 0.05 -0.55 8.37 8.02 2bbgA12 LEU 4 HA 0.02 0.22 0.84 -0.75 4.35 4.67 2bbgA12 LEU 4 HB2 0.07 0.00 -0.09 -0.04 1.64 1.59 2bbgA12 LEU 4 HB3 0.04 0.01 0.11 -0.04 1.64 1.76 2bbgA12 LEU 4 HG 0.02 -0.21 -0.45 -0.04 1.64 0.97 2bbgA12 LEU 4 HD13 0.03 0.01 -0.04 -0.04 0.93 0.88 2bbgA12 LEU 4 HD23 0.01 0.08 -0.11 -0.04 0.89 0.83 2bbgA12 CYS 5 H 0.05 0.21 0.18 -0.55 8.50 8.39 2bbgA12 CYS 5 HA 0.05 0.18 1.05 -0.75 4.58 5.11 2bbgA12 CYS 5 HB2 -0.02 0.01 -0.17 -0.04 2.97 2.76 2bbgA12 CYS 5 HB3 -0.02 -0.05 0.06 -0.04 2.97 2.92 2bbgA12 TYR 6 H -0.21 0.53 0.35 -0.55 8.29 8.41 2bbgA12 TYR 6 HA 0.04 0.17 0.85 -0.75 4.56 4.87 2bbgA12 TYR 6 HB2 0.04 0.01 0.10 -0.04 3.06 3.18 2bbgA12 TYR 6 HB3 0.03 0.03 -0.23 -0.04 2.98 2.78 2bbgA12 TYR 6 HD2 0.05 0.07 -0.23 -0.04 7.15 6.99 2bbgA12 TYR 6 HE2 0.04 -0.08 -0.16 -0.04 6.85 6.61 2bbgA12 GLU 7 H 0.24 0.20 0.21 -0.55 8.60 8.70 2bbgA12 GLU 7 HA 0.12 0.13 1.05 -0.75 4.29 4.83 2bbgA12 GLU 7 HB2 0.37 0.10 0.11 -0.04 2.09 2.64 2bbgA12 GLU 7 HB3 0.23 -0.02 -0.06 -0.04 1.99 2.11 2bbgA12 GLU 7 HG2 0.15 -0.05 0.14 -0.04 2.34 2.53 2bbgA12 GLU 7 HG3 0.14 0.04 -0.19 -0.04 2.34 2.28 2bbgA12 GLY 8 H 0.02 0.33 0.15 -0.55 8.43 8.38 2bbgA12 GLY 8 HA2 0.05 0.08 0.29 -0.51 4.01 3.93 2bbgA12 GLY 8 HA3 0.13 0.06 0.66 -0.51 4.01 4.35 2bbgA12 THR 9 H 0.10 0.14 0.04 -0.55 8.28 8.01 2bbgA12 THR 9 HA 0.00 0.12 0.42 -0.75 4.39 4.18 2bbgA12 THR 9 HB 0.03 0.04 -0.09 -0.04 4.32 4.25 2bbgA12 THR 9 HG23 0.00 -0.01 0.05 -0.04 1.22 1.22 2bbgA12 ASN 10 H 0.17 0.12 0.00 -0.55 8.53 8.27 2bbgA12 ASN 10 HA 0.06 0.17 0.45 -0.75 4.76 4.69 2bbgA12 ASN 10 HB2 0.14 -0.02 0.05 -0.04 2.88 3.00 2bbgA12 ASN 10 HB3 0.32 0.01 -0.05 -0.04 2.79 3.03 2bbgA12 ASN 10 HD21 0.16 -0.00 -0.21 -0.04 7.03 6.94 2bbgA12 ASN 10 HD22 0.05 0.01 -0.07 -0.04 7.74 7.69 2bbgA12 CYS 11 H 0.06 -0.08 -0.49 -0.55 8.50 7.44 2bbgA12 CYS 11 HA 0.03 0.32 0.75 -0.75 4.58 4.93 2bbgA12 CYS 11 HB2 0.02 -0.12 -0.17 -0.04 2.97 2.66 2bbgA12 CYS 11 HB3 0.00 0.12 0.01 -0.04 2.97 3.06 2bbgA12 GLY 12 H 0.02 0.30 -0.44 -0.55 8.43 7.76 2bbgA12 GLY 12 HA2 -0.01 0.06 0.27 -0.51 4.01 3.82 2bbgA12 GLY 12 HA3 -0.01 0.19 0.43 -0.51 4.01 4.10 2bbgA12 LYS 13 H -0.02 -0.19 -0.60 -0.55 8.42 7.06 2bbgA12 LYS 13 HA -0.07 0.23 0.37 -0.75 4.32 4.10 2bbgA12 LYS 13 HB2 -0.09 0.07 -0.19 -0.04 1.87 1.61 2bbgA12 LYS 13 HB3 -0.05 0.05 -0.29 -0.04 1.79 1.45 2bbgA12 LYS 13 HG2 -0.04 -0.20 -0.36 -0.04 1.46 0.82 2bbgA12 LYS 13 HG3 -0.13 0.17 -0.22 -0.04 1.46 1.24 2bbgA12 LYS 13 HD2 -0.12 0.11 -0.87 -0.04 1.69 0.78 2bbgA12 LYS 13 HD3 -0.06 -0.11 -0.31 -0.04 1.68 1.16 2bbgA12 LYS 13 HE2 -0.08 -0.05 -0.01 -0.04 2.99 2.80 2bbgA12 LYS 13 HE3 -0.39 0.13 0.01 -0.04 2.99 2.70 2bbgA12 VAL 14 H -0.05 0.43 -0.65 -0.55 8.24 7.42 2bbgA12 VAL 14 HA -0.07 0.10 0.48 -0.75 4.13 3.89 2bbgA12 VAL 14 HB -0.04 0.06 0.14 -0.04 2.12 2.25 2bbgA12 VAL 14 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.82 2bbgA12 VAL 14 HG23 -0.02 -0.03 -0.02 -0.04 0.95 0.84 2bbgA12 GLY 15 H -0.15 0.22 0.26 -0.55 8.43 8.21 2bbgA12 GLY 15 HA2 -0.12 -0.04 0.40 -0.51 4.01 3.74 2bbgA12 GLY 15 HA3 -0.10 0.16 0.80 -0.51 4.01 4.37 2bbgA12 LYS 16 H -0.24 0.23 -0.60 -0.55 8.42 7.25 2bbgA12 LYS 16 HA -0.44 0.22 0.94 -0.75 4.32 4.29 2bbgA12 LYS 16 HB2 -0.11 -0.05 -0.02 -0.04 1.87 1.65 2bbgA12 LYS 16 HB3 -0.01 0.37 0.34 -0.04 1.79 2.45 2bbgA12 LYS 16 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.29 2bbgA12 LYS 16 HG3 -0.09 -0.02 -0.40 -0.04 1.46 0.91 2bbgA12 LYS 16 HD2 0.00 -0.08 -0.44 -0.04 1.69 1.13 2bbgA12 LYS 16 HD3 -0.01 -0.03 -0.12 -0.04 1.68 1.48 2bbgA12 LYS 16 HE2 -0.04 0.02 -0.11 -0.04 2.99 2.82 2bbgA12 LYS 16 HE3 -0.06 -0.01 -0.19 -0.04 2.99 2.69 2bbgA12 TYR 17 H 0.05 0.49 0.25 -0.55 8.29 8.53 2bbgA12 TYR 17 HA -0.09 0.07 0.84 -0.75 4.56 4.62 2bbgA12 TYR 17 HB2 -0.04 -0.05 -0.05 -0.04 3.06 2.88 2bbgA12 TYR 17 HB3 -0.10 0.10 0.17 -0.04 2.98 3.11 2bbgA12 TYR 17 HD2 -0.01 -0.02 -0.12 -0.04 7.15 6.95 2bbgA12 TYR 17 HE2 -0.00 0.02 0.05 -0.04 6.85 6.88 2bbgA12 CYS 18 H -0.25 0.50 0.33 -0.55 8.50 8.52 2bbgA12 CYS 18 HA -0.02 0.24 0.88 -0.75 4.58 4.91 2bbgA12 CYS 18 HB2 -0.65 -0.06 -0.10 -0.04 2.97 2.12 2bbgA12 CYS 18 HB3 -0.12 0.01 -0.19 -0.04 2.97 2.64 2bbgA12 CYS 19 H 0.03 0.52 0.14 -0.55 8.50 8.64 2bbgA12 CYS 19 HA 0.02 0.11 1.08 -0.75 4.58 5.04 2bbgA12 CYS 19 HB2 0.02 0.04 -0.00 -0.04 2.97 2.99 2bbgA12 CYS 19 HB3 0.02 -0.11 -0.17 -0.04 2.97 2.66 2bbgA12 SER 20 H 0.23 0.27 0.10 -0.55 8.46 8.51 2bbgA12 SER 20 HA 0.12 0.16 0.49 -0.75 4.49 4.50 2bbgA12 SER 20 HB2 0.22 0.13 0.19 -0.04 3.95 4.45 2bbgA12 SER 20 HB3 0.21 0.11 0.17 -0.04 3.93 4.39 2bbgA12 PRO 21 HA 0.07 0.11 0.50 -0.51 4.44 4.61 2bbgA12 PRO 21 HB2 0.06 0.05 0.08 -0.04 2.28 2.43 2bbgA12 PRO 21 HB3 0.05 0.01 0.13 -0.04 2.02 2.16 2bbgA12 PRO 21 HG2 0.16 0.02 0.01 -0.04 2.03 2.18 2bbgA12 PRO 21 HG3 0.05 0.17 0.04 -0.04 2.03 2.25 2bbgA12 PRO 21 HD2 0.27 0.04 0.21 -0.04 3.68 4.15 2bbgA12 PRO 21 HD3 0.02 0.19 0.11 -0.04 3.65 3.92 2bbgA12 ILE 22 H 0.14 0.07 -0.38 -0.55 8.25 7.53 2bbgA12 ILE 22 HA 0.02 0.17 0.39 -0.75 4.18 4.01 2bbgA12 ILE 22 HB 0.05 0.18 -0.45 -0.04 1.89 1.63 2bbgA12 ILE 22 HG12 0.01 -0.28 0.14 -0.04 1.49 1.32 2bbgA12 ILE 22 HG13 0.01 0.11 0.12 -0.04 1.21 1.41 2bbgA12 ILE 22 HG23 0.07 -0.00 -0.09 -0.04 0.93 0.87 2bbgA12 ILE 22 HD13 0.01 0.02 -0.01 -0.04 0.88 0.87 2bbgA12 GLY 23 H 0.02 0.22 0.08 -0.55 8.43 8.20 2bbgA12 GLY 23 HA2 0.07 0.13 0.50 -0.51 4.01 4.20 2bbgA12 GLY 23 HA3 0.02 0.07 0.32 -0.51 4.01 3.91 2bbgA12 LYS 24 H 0.04 -0.07 -0.67 -0.55 8.42 7.17 2bbgA12 LYS 24 HA -0.07 0.18 0.55 -0.75 4.32 4.22 2bbgA12 LYS 24 HB2 -0.21 0.08 0.01 -0.04 1.87 1.70 2bbgA12 LYS 24 HB3 -0.06 -0.05 0.00 -0.04 1.79 1.64 2bbgA12 LYS 24 HG2 0.09 -0.25 0.02 -0.04 1.46 1.27 2bbgA12 LYS 24 HG3 -0.66 0.14 -0.17 -0.04 1.46 0.74 2bbgA12 LYS 24 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 2bbgA12 LYS 24 HD3 0.19 -0.01 -0.04 -0.04 1.68 1.78 2bbgA12 LYS 24 HE2 0.06 0.04 -0.04 -0.04 2.99 3.01 2bbgA12 LYS 24 HE3 -0.41 0.04 -0.07 -0.04 2.99 2.51 2bbgA12 TYR 25 H 0.15 -0.07 -0.06 -0.55 8.29 7.76 2bbgA12 TYR 25 HA 0.03 0.19 0.59 -0.75 4.56 4.62 2bbgA12 TYR 25 HB2 0.05 -0.20 0.22 -0.04 3.06 3.10 2bbgA12 TYR 25 HB3 0.05 0.16 0.03 -0.04 2.98 3.17 2bbgA12 TYR 25 HD2 0.03 -0.04 0.02 -0.04 7.15 7.12 2bbgA12 TYR 25 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 2bbgA12 CYS 26 H 0.20 -0.02 -0.02 -0.55 8.50 8.11 2bbgA12 CYS 26 HA 0.14 -0.10 0.16 -0.75 4.58 4.02 2bbgA12 CYS 26 HB2 0.08 -0.05 -0.14 -0.04 2.97 2.82 2bbgA12 CYS 26 HB3 0.06 0.20 -0.36 -0.04 2.97 2.82 2bbgA12 VAL 27 H 0.11 0.25 -0.08 -0.55 8.24 7.97 2bbgA12 VAL 27 HA -0.00 0.21 0.95 -0.75 4.13 4.53 2bbgA12 VAL 27 HB 0.15 0.02 0.24 -0.04 2.12 2.49 2bbgA12 VAL 27 HG13 0.16 0.02 -0.03 -0.04 0.97 1.08 2bbgA12 VAL 27 HG23 0.15 0.07 -0.23 -0.04 0.95 0.90 2bbgA12 CYS 28 H -0.15 0.24 0.12 -0.55 8.50 8.16 2bbgA12 CYS 28 HA 0.09 0.11 1.04 -0.75 4.58 5.05 2bbgA12 CYS 28 HB2 -0.10 0.02 -0.02 -0.04 2.97 2.82 2bbgA12 CYS 28 HB3 -0.04 0.20 0.09 -0.04 2.97 3.19 2bbgA12 TYR 29 H 0.19 0.41 0.20 -0.55 8.29 8.54 2bbgA12 TYR 29 HA 0.01 0.18 0.64 -0.75 4.56 4.64 2bbgA12 TYR 29 HB2 0.03 0.00 -0.31 -0.04 3.06 2.74 2bbgA12 TYR 29 HB3 0.02 -0.19 0.01 -0.04 2.98 2.78 2bbgA12 TYR 29 HD2 0.00 -0.11 -0.30 -0.04 7.15 6.70 2bbgA12 TYR 29 HE2 0.00 0.03 -0.20 -0.04 6.85 6.64 2bbgA12 ASP 30 H 0.17 0.14 0.11 -0.55 8.40 8.28 2bbgA12 ASP 30 HA 0.07 0.14 0.58 -0.75 4.63 4.67 2bbgA12 ASP 30 HB2 0.05 0.07 0.06 -0.04 2.71 2.85 2bbgA12 ASP 30 HB3 0.06 0.04 0.09 -0.04 2.70 2.85 2bbgA12 SER 31 H 0.12 0.06 0.00 -0.55 8.46 8.10 2bbgA12 SER 31 HA 0.08 0.18 0.59 -0.75 4.49 4.59 2bbgA12 SER 31 HB2 -0.00 -0.20 0.18 -0.04 3.95 3.88 2bbgA12 SER 31 HB3 0.00 0.06 0.09 -0.04 3.93 4.05 2bbgA12 LYS 32 H -0.07 0.29 0.15 -0.55 8.42 8.25 2bbgA12 LYS 32 HA -0.10 0.09 0.23 -0.75 4.32 3.79 2bbgA12 LYS 32 HB2 -0.68 0.05 0.02 -0.04 1.87 1.22 2bbgA12 LYS 32 HB3 -1.31 0.10 0.11 -0.04 1.79 0.65 2bbgA12 LYS 32 HG2 -0.24 -0.06 0.07 -0.04 1.46 1.18 2bbgA12 LYS 32 HG3 -0.21 0.04 -0.24 -0.04 1.46 1.01 2bbgA12 LYS 32 HD2 -0.18 0.01 -0.03 -0.04 1.69 1.45 2bbgA12 LYS 32 HD3 -0.30 0.02 -0.05 -0.04 1.68 1.31 2bbgA12 LYS 32 HE2 -0.48 -0.00 0.04 -0.04 2.99 2.50 2bbgA12 LYS 32 HE3 -0.18 0.02 0.01 -0.04 2.99 2.79 2bbgA12 ALA 33 H -0.10 0.05 -0.40 -0.55 8.40 7.41 2bbgA12 ALA 33 HA -0.09 0.09 0.33 -0.75 4.34 3.91 2bbgA12 ALA 33 HB3 -0.06 0.02 0.02 -0.04 1.41 1.35 2bbgA12 ILE 34 H -0.06 0.09 -0.26 -0.55 8.25 7.47 2bbgA12 ILE 34 HA -0.21 -0.08 0.33 -0.75 4.18 3.47 2bbgA12 ILE 34 HB -0.04 0.13 0.12 -0.04 1.89 2.06 2bbgA12 ILE 34 HG12 -0.10 0.04 0.04 -0.04 1.49 1.42 2bbgA12 ILE 34 HG13 -0.04 -0.07 0.07 -0.04 1.21 1.12 2bbgA12 ILE 34 HG23 -0.54 0.01 -0.13 -0.04 0.93 0.23 2bbgA12 ILE 34 HD13 0.03 -0.01 0.05 -0.04 0.88 0.90 2bbgA12 CYS 35 H -0.09 0.30 -0.84 -0.55 8.50 7.32 2bbgA12 CYS 35 HA -0.03 0.05 0.20 -0.75 4.58 4.04 2bbgA12 CYS 35 HB2 0.07 -0.12 -0.11 -0.04 2.97 2.77 2bbgA12 CYS 35 HB3 -0.05 0.46 0.21 -0.04 2.97 3.54 2bbgA12 ASN 36 H -0.09 0.28 -0.03 -0.55 8.53 8.14 2bbgA12 ASN 36 HA -0.06 0.01 0.26 -0.75 4.76 4.21 2bbgA12 ASN 36 HB2 -0.08 0.00 0.16 -0.04 2.88 2.92 2bbgA12 ASN 36 HB3 -0.06 0.00 -0.03 -0.04 2.79 2.66 2bbgA12 ASN 36 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.96 2bbgA12 ASN 36 HD22 -0.03 -0.04 -0.00 -0.04 7.74 7.62 2bbgA12 LYS 37 H -0.12 0.53 -0.11 -0.55 8.42 8.17 2bbgA12 LYS 37 HA -0.08 0.02 0.33 -0.75 4.32 3.83 2bbgA12 LYS 37 HB2 -0.09 -0.01 0.02 -0.04 1.87 1.75 2bbgA12 LYS 37 HB3 -0.15 -0.23 0.10 -0.04 1.79 1.48 2bbgA12 LYS 37 HG2 -0.06 0.02 -0.04 -0.04 1.46 1.33 2bbgA12 LYS 37 HG3 -0.07 -0.06 -0.06 -0.04 1.46 1.24 2bbgA12 LYS 37 HD2 -0.12 -0.10 -0.11 -0.04 1.69 1.33 2bbgA12 LYS 37 HD3 -0.08 0.06 -0.52 -0.04 1.68 1.10 2bbgA12 LYS 37 HE2 -0.04 0.03 -0.08 -0.04 2.99 2.85 2bbgA12 LYS 37 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 2bbgA12 ASN 38 H -0.27 0.02 0.10 -0.55 8.53 7.84 2bbgA12 ASN 38 HA -0.13 -0.02 0.36 -0.75 4.76 4.22 2bbgA12 ASN 38 HB2 -0.76 0.16 0.17 -0.04 2.88 2.42 2bbgA12 ASN 38 HB3 -0.43 0.03 -0.04 -0.04 2.79 2.31 2bbgA12 ASN 38 HD21 -0.04 -0.05 0.01 -0.04 7.03 6.91 2bbgA12 ASN 38 HD22 -0.04 0.08 0.04 -0.04 7.74 7.78 2bbgA12 CYS 39 H -0.33 0.41 -0.44 -0.55 8.50 7.59 2bbgA12 CYS 39 HA 0.17 -0.09 0.28 -0.75 4.58 4.18 2bbgA12 CYS 39 HB2 -0.07 0.17 0.06 -0.04 2.97 3.09 2bbgA12 CYS 39 HB3 0.02 -0.16 0.03 -0.04 2.97 2.81 2bbgA12 THR 40 H -0.07 0.29 -0.70 -0.55 8.28 7.26 2bbgA12 THR 40 HA -0.04 0.11 0.34 -0.75 4.39 4.05 2bbgA12 THR 40 HB -0.03 -0.07 0.07 -0.04 4.32 4.25 2bbgA12 THR 40 HG23 -0.05 -0.02 0.00 -0.04 1.22 1.11