============================================================================= 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 2 0.840 0.010 3.705 -6.256 -99.200 -91.000 HIS 14 0.900 8.080 -0.671 -11.625 -99.200 -91.000 TYR 28 0.840 0.386 7.216 -27.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kguA12 GLY 1 HA2 0.05 -0.02 0.22 -0.51 4.01 3.74 2kguA12 GLY 1 HA3 0.06 -0.07 0.14 -0.51 4.01 3.64 2kguA12 TYR 2 H 0.37 0.11 0.06 -0.55 8.29 8.28 2kguA12 TYR 2 HA 0.00 0.06 0.45 -0.75 4.56 4.31 2kguA12 TYR 2 HB2 0.00 -0.06 0.17 -0.04 3.06 3.13 2kguA12 TYR 2 HB3 -0.00 -0.02 0.11 -0.04 2.98 3.03 2kguA12 TYR 2 HD2 -0.01 -0.00 -0.01 -0.04 7.15 7.10 2kguA12 TYR 2 HE2 -0.01 -0.05 -0.09 -0.04 6.85 6.67 2kguA12 CYS 3 H -0.14 0.10 0.15 -0.55 8.50 8.05 2kguA12 CYS 3 HA -0.38 0.38 0.82 -0.75 4.58 4.66 2kguA12 CYS 3 HB2 -0.11 -0.03 -0.48 -0.04 2.97 2.32 2kguA12 CYS 3 HB3 -0.08 0.09 -0.21 -0.04 2.97 2.73 2kguA12 ALA 4 H -0.20 0.52 0.21 -0.55 8.40 8.38 2kguA12 ALA 4 HA -0.17 0.10 0.59 -0.75 4.34 4.11 2kguA12 ALA 4 HB3 -0.07 0.05 -0.20 -0.04 1.41 1.14 2kguA12 GLU 5 H -0.01 0.11 0.04 -0.55 8.60 8.19 2kguA12 GLU 5 HA -0.01 0.15 0.53 -0.75 4.29 4.20 2kguA12 GLU 5 HB2 0.02 0.09 -0.07 -0.04 2.09 2.08 2kguA12 GLU 5 HB3 0.01 -0.06 0.11 -0.04 1.99 2.01 2kguA12 GLU 5 HG2 0.02 0.04 -0.10 -0.04 2.34 2.26 2kguA12 GLU 5 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 2kguA12 LYS 6 H 0.00 0.15 0.03 -0.55 8.42 8.04 2kguA12 LYS 6 HA -0.00 -0.03 0.29 -0.75 4.32 3.82 2kguA12 LYS 6 HB2 0.00 0.01 0.05 -0.04 1.87 1.89 2kguA12 LYS 6 HB3 0.00 0.01 0.14 -0.04 1.79 1.91 2kguA12 LYS 6 HG2 0.00 0.06 -0.21 -0.04 1.46 1.27 2kguA12 LYS 6 HG3 0.00 -0.06 -0.08 -0.04 1.46 1.28 2kguA12 LYS 6 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 2kguA12 LYS 6 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 2kguA12 LYS 6 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 2kguA12 LYS 6 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2kguA12 GLY 7 H -0.00 0.04 0.10 -0.55 8.43 8.02 2kguA12 GLY 7 HA2 0.01 0.14 0.45 -0.51 4.01 4.09 2kguA12 GLY 7 HA3 0.01 0.07 0.52 -0.51 4.01 4.10 2kguA12 ILE 8 H 0.00 0.07 0.13 -0.55 8.25 7.91 2kguA12 ILE 8 HA 0.02 0.21 0.84 -0.75 4.18 4.50 2kguA12 ILE 8 HB -0.00 -0.04 -0.09 -0.04 1.89 1.72 2kguA12 ILE 8 HG12 0.01 0.03 -1.09 -0.04 1.49 0.39 2kguA12 ILE 8 HG13 0.02 -0.19 -0.15 -0.04 1.21 0.85 2kguA12 ILE 8 HG23 0.04 0.04 -0.00 -0.04 0.93 0.97 2kguA12 ILE 8 HD13 0.02 0.07 -0.16 -0.04 0.88 0.77 2kguA12 ARG 9 H 0.03 0.15 0.11 -0.55 8.46 8.19 2kguA12 ARG 9 HA 0.02 0.14 0.45 -0.75 4.34 4.19 2kguA12 ARG 9 HB2 0.04 0.01 0.19 -0.04 1.90 2.09 2kguA12 ARG 9 HB3 0.03 -0.05 0.05 -0.04 1.80 1.79 2kguA12 ARG 9 HG2 0.03 0.02 0.07 -0.04 1.67 1.75 2kguA12 ARG 9 HG3 0.03 0.00 0.08 -0.04 1.67 1.74 2kguA12 ARG 9 HD2 0.03 -0.00 0.05 -0.04 3.22 3.26 2kguA12 ARG 9 HD3 0.03 0.02 0.03 -0.04 3.22 3.26 2kguA12 CYS 10 H 0.01 0.28 0.19 -0.55 8.50 8.43 2kguA12 CYS 10 HA -0.00 0.19 0.84 -0.75 4.58 4.85 2kguA12 CYS 10 HB2 0.03 0.13 0.19 -0.04 2.97 3.28 2kguA12 CYS 10 HB3 -0.00 -0.07 -0.15 -0.04 2.97 2.71 2kguA12 ASP 11 H 0.01 0.03 -0.09 -0.55 8.40 7.80 2kguA12 ASP 11 HA 0.01 0.08 0.33 -0.75 4.63 4.29 2kguA12 ASP 11 HB2 0.00 -0.04 0.11 -0.04 2.71 2.75 2kguA12 ASP 11 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65 2kguA12 ASP 12 H 0.00 -0.09 -0.22 -0.55 8.40 7.55 2kguA12 ASP 12 HA -0.02 0.23 0.86 -0.75 4.63 4.95 2kguA12 ASP 12 HB2 -0.00 -0.08 0.02 -0.04 2.71 2.61 2kguA12 ASP 12 HB3 -0.02 0.04 -0.08 -0.04 2.70 2.60 2kguA12 ILE 13 H -0.01 -0.15 -0.09 -0.55 8.25 7.45 2kguA12 ILE 13 HA -0.17 0.17 0.68 -0.75 4.18 4.11 2kguA12 ILE 13 HB 0.03 -0.04 -0.02 -0.04 1.89 1.83 2kguA12 ILE 13 HG12 -0.53 -0.08 -0.24 -0.04 1.49 0.59 2kguA12 ILE 13 HG13 -0.25 0.21 -0.11 -0.04 1.21 1.01 2kguA12 ILE 13 HG23 -0.04 -0.07 -0.07 -0.04 0.93 0.72 2kguA12 ILE 13 HD13 -0.09 0.01 0.03 -0.04 0.88 0.78 2kguA12 HIS 14 H -0.18 0.18 0.16 -0.55 8.41 8.02 2kguA12 HIS 14 HA -0.05 0.13 0.69 -0.75 4.63 4.64 2kguA12 HIS 14 HB2 -0.05 0.04 0.11 -0.04 3.26 3.33 2kguA12 HIS 14 HB3 -0.04 0.01 0.11 -0.04 3.20 3.24 2kguA12 HIS 14 HD2 -0.02 0.09 -0.23 -0.04 6.97 6.76 2kguA12 HIS 14 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 2kguA12 CYS 15 H 0.03 0.08 0.14 -0.55 8.50 8.20 2kguA12 CYS 15 HA -0.06 -0.04 0.52 -0.75 4.58 4.25 2kguA12 CYS 15 HB2 -0.02 0.32 -0.12 -0.04 2.97 3.10 2kguA12 CYS 15 HB3 -0.02 -0.04 -0.02 -0.04 2.97 2.85 2kguA12 CYS 16 H -0.04 0.47 0.19 -0.55 8.50 8.57 2kguA12 CYS 16 HA -0.03 0.12 0.45 -0.75 4.58 4.36 2kguA12 CYS 16 HB2 -0.02 -0.03 -0.02 -0.04 2.97 2.86 2kguA12 CYS 16 HB3 -0.01 -0.02 0.02 -0.04 2.97 2.92 2kguA12 THR 17 H -0.01 0.13 0.10 -0.55 8.28 7.95 2kguA12 THR 17 HA -0.01 0.07 0.42 -0.75 4.39 4.11 2kguA12 THR 17 HB -0.00 -0.01 0.20 -0.04 4.32 4.47 2kguA12 THR 17 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2kguA12 GLY 18 H -0.02 0.27 0.29 -0.55 8.43 8.44 2kguA12 GLY 18 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 2kguA12 GLY 18 HA3 -0.01 0.16 0.75 -0.51 4.01 4.40 2kguA12 LEU 19 H -0.02 0.61 0.08 -0.55 8.37 8.49 2kguA12 LEU 19 HA -0.01 0.24 0.96 -0.75 4.35 4.78 2kguA12 LEU 19 HB2 -0.02 0.04 -0.02 -0.04 1.64 1.60 2kguA12 LEU 19 HB3 -0.01 -0.11 -0.07 -0.04 1.64 1.40 2kguA12 LEU 19 HG -0.01 0.03 -0.41 -0.04 1.64 1.22 2kguA12 LEU 19 HD13 -0.01 0.04 -0.42 -0.04 0.93 0.50 2kguA12 LEU 19 HD23 -0.01 -0.02 -0.37 -0.04 0.89 0.45 2kguA12 LYS 20 H -0.01 0.65 0.46 -0.55 8.42 8.97 2kguA12 LYS 20 HA -0.03 0.22 1.00 -0.75 4.32 4.76 2kguA12 LYS 20 HB2 -0.02 0.02 -0.04 -0.04 1.87 1.79 2kguA12 LYS 20 HB3 -0.02 -0.07 0.07 -0.04 1.79 1.73 2kguA12 LYS 20 HG2 -0.04 -0.03 0.10 -0.04 1.46 1.45 2kguA12 LYS 20 HG3 -0.03 0.04 -0.02 -0.04 1.46 1.42 2kguA12 LYS 20 HD2 -0.02 -0.10 -0.48 -0.04 1.69 1.06 2kguA12 LYS 20 HD3 -0.02 0.15 -0.17 -0.04 1.68 1.60 2kguA12 LYS 20 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.92 2kguA12 LYS 20 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 2kguA12 CYS 21 H -0.03 0.20 0.13 -0.55 8.50 8.25 2kguA12 CYS 21 HA -0.00 0.05 0.39 -0.75 4.58 4.26 2kguA12 CYS 21 HB2 0.01 -0.04 0.11 -0.04 2.97 3.00 2kguA12 CYS 21 HB3 -0.01 0.02 0.17 -0.04 2.97 3.12 2kguA12 LYS 22 H -0.00 0.56 0.39 -0.55 8.42 8.82 2kguA12 LYS 22 HA -0.00 0.07 0.71 -0.75 4.32 4.34 2kguA12 LYS 22 HB2 -0.00 -0.05 0.11 -0.04 1.87 1.88 2kguA12 LYS 22 HB3 0.00 0.03 0.20 -0.04 1.79 1.99 2kguA12 LYS 22 HG2 0.00 -0.03 -0.04 -0.04 1.46 1.35 2kguA12 LYS 22 HG3 0.00 0.04 -0.03 -0.04 1.46 1.44 2kguA12 LYS 22 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 2kguA12 LYS 22 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.54 2kguA12 LYS 22 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2kguA12 LYS 22 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 2kguA12 CYS 23 H 0.00 0.27 0.19 -0.55 8.50 8.41 2kguA12 CYS 23 HA 0.02 0.26 0.68 -0.75 4.58 4.78 2kguA12 CYS 23 HB2 0.00 -0.09 -0.23 -0.04 2.97 2.61 2kguA12 CYS 23 HB3 -0.00 0.05 -0.02 -0.04 2.97 2.95 2kguA12 ASN 24 H 0.03 0.51 0.14 -0.55 8.53 8.67 2kguA12 ASN 24 HA 0.02 0.13 0.46 -0.75 4.76 4.62 2kguA12 ASN 24 HB2 0.08 -0.15 0.07 -0.04 2.88 2.85 2kguA12 ASN 24 HB3 0.05 -0.12 0.18 -0.04 2.79 2.85 2kguA12 ASN 24 HD21 0.07 -0.06 -0.04 -0.04 7.03 6.96 2kguA12 ASN 24 HD22 0.04 0.05 -0.04 -0.04 7.74 7.75 2kguA12 ALA 25 H 0.02 0.14 0.18 -0.55 8.40 8.20 2kguA12 ALA 25 HA 0.00 0.23 0.55 -0.75 4.34 4.37 2kguA12 ALA 25 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2kguA12 SER 26 H 0.05 -0.03 -0.09 -0.55 8.46 7.85 2kguA12 SER 26 HA 0.05 0.16 0.43 -0.75 4.49 4.37 2kguA12 SER 26 HB2 0.21 -0.11 0.03 -0.04 3.95 4.04 2kguA12 SER 26 HB3 0.30 0.07 -0.01 -0.04 3.93 4.24 2kguA12 GLY 27 H -0.02 -0.01 -0.48 -0.55 8.43 7.37 2kguA12 GLY 27 HA2 -0.15 0.11 0.16 -0.51 4.01 3.63 2kguA12 GLY 27 HA3 -0.34 0.23 0.84 -0.51 4.01 4.23 2kguA12 TYR 28 H 0.05 -0.09 0.00 -0.55 8.29 7.70 2kguA12 TYR 28 HA 0.00 0.26 0.85 -0.75 4.56 4.92 2kguA12 TYR 28 HB2 0.00 -0.02 -0.04 -0.04 3.06 2.96 2kguA12 TYR 28 HB3 0.00 -0.07 0.14 -0.04 2.98 3.01 2kguA12 TYR 28 HD2 0.00 -0.08 -0.14 -0.04 7.15 6.89 2kguA12 TYR 28 HE2 0.00 0.02 -0.09 -0.04 6.85 6.75 2kguA12 ASN 29 H 0.17 0.21 0.13 -0.55 8.53 8.49 2kguA12 ASN 29 HA 0.06 0.07 0.30 -0.75 4.76 4.43 2kguA12 ASN 29 HB2 0.07 -0.02 -0.30 -0.04 2.88 2.59 2kguA12 ASN 29 HB3 0.04 0.08 0.25 -0.04 2.79 3.11 2kguA12 ASN 29 HD21 0.09 -0.15 -0.10 -0.04 7.03 6.82 2kguA12 ASN 29 HD22 0.02 0.06 -0.01 -0.04 7.74 7.77 2kguA12 CYS 30 H 0.05 -0.03 -0.52 -0.55 8.50 7.45 2kguA12 CYS 30 HA 0.02 0.26 0.45 -0.75 4.58 4.55 2kguA12 CYS 30 HB2 0.01 -0.10 0.09 -0.04 2.97 2.93 2kguA12 CYS 30 HB3 0.00 0.07 -0.13 -0.04 2.97 2.87 2kguA12 VAL 31 H 0.02 0.92 0.35 -0.55 8.24 8.98 2kguA12 VAL 31 HA 0.01 0.13 0.72 -0.75 4.13 4.24 2kguA12 VAL 31 HB 0.02 -0.06 -0.30 -0.04 2.12 1.74 2kguA12 VAL 31 HG13 0.01 0.07 -0.10 -0.04 0.97 0.91 2kguA12 VAL 31 HG23 0.01 -0.04 -0.21 -0.04 0.95 0.67 2kguA12 CYS 32 H 0.00 0.04 0.21 -0.55 8.50 8.20 2kguA12 CYS 32 HA -0.00 0.27 0.61 -0.75 4.58 4.70 2kguA12 CYS 32 HB2 -0.00 -0.19 0.27 -0.04 2.97 3.01 2kguA12 CYS 32 HB3 -0.01 -0.01 -0.01 -0.04 2.97 2.90 2kguA12 ARG 33 H -0.01 0.43 0.45 -0.55 8.46 8.78 2kguA12 ARG 33 HA -0.00 0.12 0.75 -0.75 4.34 4.46 2kguA12 ARG 33 HB2 -0.00 0.06 0.06 -0.04 1.90 1.98 2kguA12 ARG 33 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.72 2kguA12 ARG 33 HG2 0.00 -0.03 0.07 -0.04 1.67 1.67 2kguA12 ARG 33 HG3 0.00 0.22 -0.23 -0.04 1.67 1.62 2kguA12 ARG 33 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 2kguA12 ARG 33 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2kguA12 LYS 34 H -0.00 0.20 0.10 -0.55 8.42 8.17 2kguA12 LYS 34 HA -0.01 0.25 0.66 -0.75 4.32 4.46 2kguA12 LYS 34 HB2 -0.00 -0.05 0.12 -0.04 1.87 1.90 2kguA12 LYS 34 HB3 -0.00 0.01 0.23 -0.04 1.79 1.98 2kguA12 LYS 34 HG2 -0.00 0.00 0.13 -0.04 1.46 1.55 2kguA12 LYS 34 HG3 -0.00 0.16 0.08 -0.04 1.46 1.65 2kguA12 LYS 34 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.63 2kguA12 LYS 34 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 2kguA12 LYS 34 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2kguA12 LYS 34 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 2kguA12 LYS 35 H -0.01 0.42 -0.31 -0.55 8.42 7.97 2kguA12 LYS 35 HA -0.01 0.23 0.60 -0.75 4.32 4.39 2kguA12 LYS 35 HB2 -0.00 0.04 -0.22 -0.04 1.87 1.64 2kguA12 LYS 35 HB3 -0.01 -0.01 -0.08 -0.04 1.79 1.65 2kguA12 LYS 35 HG2 -0.01 0.00 0.01 -0.04 1.46 1.43 2kguA12 LYS 35 HG3 -0.00 0.03 0.03 -0.04 1.46 1.47 2kguA12 LYS 35 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 2kguA12 LYS 35 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 2kguA12 LYS 35 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2kguA12 LYS 35 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96