============================================================================= 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 -1.179 4.789 -4.566 -99.200 -91.000 HIS 14 0.900 8.242 -0.702 -11.114 -99.200 -91.000 TYR 28 0.840 0.267 7.112 -27.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kguA19 GLY 1 HA2 0.02 -0.03 0.17 -0.51 4.01 3.66 2kguA19 GLY 1 HA3 0.04 -0.03 0.12 -0.51 4.01 3.63 2kguA19 TYR 2 H 0.16 0.17 0.04 -0.55 8.29 8.11 2kguA19 TYR 2 HA 0.01 0.06 0.60 -0.75 4.56 4.47 2kguA19 TYR 2 HB2 0.01 -0.02 0.12 -0.04 3.06 3.12 2kguA19 TYR 2 HB3 0.01 -0.01 0.17 -0.04 2.98 3.11 2kguA19 TYR 2 HD2 0.00 0.03 -0.21 -0.04 7.15 6.93 2kguA19 TYR 2 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 2kguA19 CYS 3 H 0.04 0.24 0.21 -0.55 8.50 8.44 2kguA19 CYS 3 HA 0.14 0.18 0.82 -0.75 4.58 4.97 2kguA19 CYS 3 HB2 0.07 0.07 -0.15 -0.04 2.97 2.93 2kguA19 CYS 3 HB3 0.08 0.03 -0.25 -0.04 2.97 2.80 2kguA19 ALA 4 H 0.08 0.63 0.14 -0.55 8.40 8.70 2kguA19 ALA 4 HA 0.08 -0.01 0.41 -0.75 4.34 4.06 2kguA19 ALA 4 HB3 0.04 0.04 -0.20 -0.04 1.41 1.24 2kguA19 GLU 5 H 0.03 0.11 0.13 -0.55 8.60 8.33 2kguA19 GLU 5 HA 0.00 0.09 0.34 -0.75 4.29 3.97 2kguA19 GLU 5 HB2 0.00 0.07 -0.04 -0.04 2.09 2.08 2kguA19 GLU 5 HB3 -0.01 -0.08 0.14 -0.04 1.99 2.00 2kguA19 GLU 5 HG2 -0.04 0.01 0.04 -0.04 2.34 2.30 2kguA19 GLU 5 HG3 -0.03 0.10 0.04 -0.04 2.34 2.41 2kguA19 LYS 6 H 0.00 0.12 0.05 -0.55 8.42 8.03 2kguA19 LYS 6 HA 0.01 0.01 0.34 -0.75 4.32 3.93 2kguA19 LYS 6 HB2 0.00 0.01 0.08 -0.04 1.87 1.92 2kguA19 LYS 6 HB3 0.00 -0.01 0.16 -0.04 1.79 1.90 2kguA19 LYS 6 HG2 0.01 0.00 -0.07 -0.04 1.46 1.35 2kguA19 LYS 6 HG3 0.01 0.07 -0.08 -0.04 1.46 1.41 2kguA19 LYS 6 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2kguA19 LYS 6 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 2kguA19 LYS 6 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2kguA19 LYS 6 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 2kguA19 GLY 7 H 0.01 0.19 0.33 -0.55 8.43 8.42 2kguA19 GLY 7 HA2 0.01 -0.12 0.46 -0.51 4.01 3.86 2kguA19 GLY 7 HA3 0.01 0.06 0.51 -0.51 4.01 4.08 2kguA19 ILE 8 H 0.02 0.11 0.12 -0.55 8.25 7.94 2kguA19 ILE 8 HA 0.02 0.20 0.84 -0.75 4.18 4.49 2kguA19 ILE 8 HB 0.03 -0.05 -0.14 -0.04 1.89 1.69 2kguA19 ILE 8 HG12 0.02 0.07 -1.15 -0.04 1.49 0.39 2kguA19 ILE 8 HG13 0.03 -0.21 -0.15 -0.04 1.21 0.84 2kguA19 ILE 8 HG23 0.05 0.04 -0.01 -0.04 0.93 0.96 2kguA19 ILE 8 HD13 0.02 0.06 -0.16 -0.04 0.88 0.77 2kguA19 ARG 9 H 0.02 0.15 0.10 -0.55 8.46 8.18 2kguA19 ARG 9 HA 0.01 0.11 0.41 -0.75 4.34 4.12 2kguA19 ARG 9 HB2 0.01 0.02 0.19 -0.04 1.90 2.07 2kguA19 ARG 9 HB3 -0.00 -0.06 0.05 -0.04 1.80 1.74 2kguA19 ARG 9 HG2 0.01 0.01 0.06 -0.04 1.67 1.71 2kguA19 ARG 9 HG3 0.01 0.05 0.09 -0.04 1.67 1.78 2kguA19 ARG 9 HD2 0.01 0.03 0.05 -0.04 3.22 3.27 2kguA19 ARG 9 HD3 0.02 -0.03 0.10 -0.04 3.22 3.27 2kguA19 CYS 10 H -0.00 0.20 0.15 -0.55 8.50 8.30 2kguA19 CYS 10 HA -0.02 0.19 0.83 -0.75 4.58 4.83 2kguA19 CYS 10 HB2 -0.00 0.10 0.15 -0.04 2.97 3.17 2kguA19 CYS 10 HB3 0.01 -0.02 -0.15 -0.04 2.97 2.78 2kguA19 ASP 11 H -0.02 0.01 -0.12 -0.55 8.40 7.72 2kguA19 ASP 11 HA -0.04 0.08 0.33 -0.75 4.63 4.25 2kguA19 ASP 11 HB2 -0.03 -0.05 0.10 -0.04 2.71 2.69 2kguA19 ASP 11 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.60 2kguA19 ASP 12 H -0.06 -0.08 -0.28 -0.55 8.40 7.43 2kguA19 ASP 12 HA -0.09 0.23 0.87 -0.75 4.63 4.88 2kguA19 ASP 12 HB2 -0.05 -0.04 -0.06 -0.04 2.71 2.52 2kguA19 ASP 12 HB3 -0.07 -0.03 -0.01 -0.04 2.70 2.55 2kguA19 ILE 13 H -0.09 -0.12 -0.07 -0.55 8.25 7.42 2kguA19 ILE 13 HA -0.22 0.16 0.74 -0.75 4.18 4.11 2kguA19 ILE 13 HB -0.05 -0.04 0.03 -0.04 1.89 1.79 2kguA19 ILE 13 HG12 0.05 0.01 0.08 -0.04 1.49 1.60 2kguA19 ILE 13 HG13 -0.00 -0.10 0.20 -0.04 1.21 1.27 2kguA19 ILE 13 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.80 2kguA19 ILE 13 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 2kguA19 HIS 14 H -0.09 0.12 0.16 -0.55 8.41 8.06 2kguA19 HIS 14 HA 0.01 0.17 0.69 -0.75 4.63 4.74 2kguA19 HIS 14 HB2 0.02 0.01 0.02 -0.04 3.26 3.27 2kguA19 HIS 14 HB3 0.01 0.01 0.11 -0.04 3.20 3.29 2kguA19 HIS 14 HD2 0.00 -0.00 -0.02 -0.04 6.97 6.90 2kguA19 HIS 14 HE1 0.00 -0.01 0.02 -0.04 7.75 7.72 2kguA19 CYS 15 H 0.11 0.08 0.14 -0.55 8.50 8.29 2kguA19 CYS 15 HA 0.05 0.14 0.59 -0.75 4.58 4.60 2kguA19 CYS 15 HB2 0.04 0.14 -0.09 -0.04 2.97 3.01 2kguA19 CYS 15 HB3 0.03 0.00 -0.20 -0.04 2.97 2.77 2kguA19 CYS 16 H 0.03 0.57 0.12 -0.55 8.50 8.68 2kguA19 CYS 16 HA 0.03 0.05 0.31 -0.75 4.58 4.22 2kguA19 CYS 16 HB2 0.01 -0.03 -0.10 -0.04 2.97 2.82 2kguA19 CYS 16 HB3 0.01 0.00 -0.02 -0.04 2.97 2.92 2kguA19 THR 17 H 0.01 0.11 0.10 -0.55 8.28 7.95 2kguA19 THR 17 HA 0.01 0.03 0.40 -0.75 4.39 4.07 2kguA19 THR 17 HB 0.00 0.01 0.09 -0.04 4.32 4.38 2kguA19 THR 17 HG23 -0.00 0.00 0.03 -0.04 1.22 1.21 2kguA19 GLY 18 H 0.01 0.17 0.23 -0.55 8.43 8.30 2kguA19 GLY 18 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 2kguA19 GLY 18 HA3 0.00 0.19 0.85 -0.51 4.01 4.54 2kguA19 LEU 19 H 0.01 0.60 0.11 -0.55 8.37 8.54 2kguA19 LEU 19 HA 0.01 0.17 0.71 -0.75 4.35 4.49 2kguA19 LEU 19 HB2 0.02 0.06 -0.14 -0.04 1.64 1.53 2kguA19 LEU 19 HB3 0.02 -0.15 -0.21 -0.04 1.64 1.26 2kguA19 LEU 19 HG 0.01 0.01 -0.73 -0.04 1.64 0.89 2kguA19 LEU 19 HD13 0.01 0.03 -0.36 -0.04 0.93 0.57 2kguA19 LEU 19 HD23 0.01 0.01 -0.28 -0.04 0.89 0.58 2kguA19 LYS 20 H 0.01 0.64 0.39 -0.55 8.42 8.91 2kguA19 LYS 20 HA 0.02 0.20 0.98 -0.75 4.32 4.78 2kguA19 LYS 20 HB2 0.01 0.02 -0.06 -0.04 1.87 1.81 2kguA19 LYS 20 HB3 0.01 -0.04 0.06 -0.04 1.79 1.78 2kguA19 LYS 20 HG2 0.01 0.02 -0.07 -0.04 1.46 1.39 2kguA19 LYS 20 HG3 0.02 -0.12 0.12 -0.04 1.46 1.44 2kguA19 LYS 20 HD2 0.01 0.05 0.03 -0.04 1.69 1.75 2kguA19 LYS 20 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2kguA19 LYS 20 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 2kguA19 LYS 20 HE3 0.01 0.01 0.03 -0.04 2.99 3.01 2kguA19 CYS 21 H 0.03 0.18 0.14 -0.55 8.50 8.30 2kguA19 CYS 21 HA 0.02 0.05 0.37 -0.75 4.58 4.27 2kguA19 CYS 21 HB2 0.04 -0.01 0.13 -0.04 2.97 3.09 2kguA19 CYS 21 HB3 0.02 0.02 0.19 -0.04 2.97 3.17 2kguA19 LYS 22 H 0.02 0.61 0.43 -0.55 8.42 8.92 2kguA19 LYS 22 HA 0.01 0.08 0.73 -0.75 4.32 4.38 2kguA19 LYS 22 HB2 0.01 -0.06 0.15 -0.04 1.87 1.93 2kguA19 LYS 22 HB3 0.01 0.07 0.32 -0.04 1.79 2.16 2kguA19 LYS 22 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.39 2kguA19 LYS 22 HG3 0.01 0.03 -0.16 -0.04 1.46 1.31 2kguA19 LYS 22 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2kguA19 LYS 22 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 2kguA19 LYS 22 HE2 0.01 0.05 -0.08 -0.04 2.99 2.93 2kguA19 LYS 22 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2kguA19 CYS 23 H 0.01 0.30 0.19 -0.55 8.50 8.45 2kguA19 CYS 23 HA 0.02 0.26 0.68 -0.75 4.58 4.78 2kguA19 CYS 23 HB2 -0.00 -0.10 -0.25 -0.04 2.97 2.58 2kguA19 CYS 23 HB3 -0.00 0.06 -0.03 -0.04 2.97 2.95 2kguA19 ASN 24 H 0.03 0.53 0.16 -0.55 8.53 8.70 2kguA19 ASN 24 HA 0.02 0.14 0.49 -0.75 4.76 4.66 2kguA19 ASN 24 HB2 0.08 -0.13 0.09 -0.04 2.88 2.87 2kguA19 ASN 24 HB3 0.05 -0.13 0.19 -0.04 2.79 2.86 2kguA19 ASN 24 HD21 0.06 -0.07 -0.03 -0.04 7.03 6.96 2kguA19 ASN 24 HD22 0.04 0.05 -0.03 -0.04 7.74 7.76 2kguA19 ALA 25 H 0.02 0.14 0.18 -0.55 8.40 8.20 2kguA19 ALA 25 HA 0.00 0.22 0.55 -0.75 4.34 4.36 2kguA19 ALA 25 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 2kguA19 SER 26 H 0.05 -0.03 -0.09 -0.55 8.46 7.85 2kguA19 SER 26 HA 0.05 0.16 0.43 -0.75 4.49 4.38 2kguA19 SER 26 HB2 0.29 -0.08 -0.05 -0.04 3.95 4.07 2kguA19 SER 26 HB3 0.20 0.07 0.05 -0.04 3.93 4.22 2kguA19 GLY 27 H -0.01 -0.00 -0.47 -0.55 8.43 7.39 2kguA19 GLY 27 HA2 -0.15 0.11 0.16 -0.51 4.01 3.62 2kguA19 GLY 27 HA3 -0.34 0.24 0.83 -0.51 4.01 4.22 2kguA19 TYR 28 H 0.05 -0.08 0.00 -0.55 8.29 7.71 2kguA19 TYR 28 HA -0.00 0.25 0.84 -0.75 4.56 4.89 2kguA19 TYR 28 HB2 0.00 -0.01 -0.05 -0.04 3.06 2.96 2kguA19 TYR 28 HB3 0.00 -0.07 0.14 -0.04 2.98 3.01 2kguA19 TYR 28 HD2 -0.00 -0.09 -0.15 -0.04 7.15 6.87 2kguA19 TYR 28 HE2 -0.00 0.03 -0.08 -0.04 6.85 6.75 2kguA19 ASN 29 H 0.17 0.20 0.13 -0.55 8.53 8.48 2kguA19 ASN 29 HA 0.06 0.07 0.30 -0.75 4.76 4.43 2kguA19 ASN 29 HB2 0.07 0.01 -0.26 -0.04 2.88 2.66 2kguA19 ASN 29 HB3 0.04 0.07 0.25 -0.04 2.79 3.11 2kguA19 ASN 29 HD21 0.03 0.04 0.04 -0.04 7.03 7.10 2kguA19 ASN 29 HD22 0.02 0.02 0.01 -0.04 7.74 7.74 2kguA19 CYS 30 H 0.05 -0.02 -0.42 -0.55 8.50 7.55 2kguA19 CYS 30 HA 0.01 0.30 0.46 -0.75 4.58 4.61 2kguA19 CYS 30 HB2 0.00 -0.09 0.08 -0.04 2.97 2.92 2kguA19 CYS 30 HB3 -0.00 0.04 -0.15 -0.04 2.97 2.82 2kguA19 VAL 31 H 0.02 0.86 0.32 -0.55 8.24 8.89 2kguA19 VAL 31 HA 0.02 0.13 0.67 -0.75 4.13 4.19 2kguA19 VAL 31 HB 0.02 -0.02 -0.31 -0.04 2.12 1.76 2kguA19 VAL 31 HG13 0.02 0.03 -0.21 -0.04 0.97 0.77 2kguA19 VAL 31 HG23 0.02 -0.03 -0.14 -0.04 0.95 0.75 2kguA19 CYS 32 H 0.02 0.01 0.18 -0.55 8.50 8.16 2kguA19 CYS 32 HA 0.02 0.29 0.66 -0.75 4.58 4.80 2kguA19 CYS 32 HB2 0.02 -0.17 0.32 -0.04 2.97 3.10 2kguA19 CYS 32 HB3 0.02 0.02 -0.04 -0.04 2.97 2.93 2kguA19 ARG 33 H 0.01 0.61 0.51 -0.55 8.46 9.04 2kguA19 ARG 33 HA 0.01 0.18 0.92 -0.75 4.34 4.70 2kguA19 ARG 33 HB2 0.01 -0.03 -0.02 -0.04 1.90 1.82 2kguA19 ARG 33 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 2kguA19 ARG 33 HG2 0.01 -0.06 -0.83 -0.04 1.67 0.76 2kguA19 ARG 33 HG3 0.01 0.09 0.03 -0.04 1.67 1.76 2kguA19 ARG 33 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 2kguA19 ARG 33 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.14 2kguA19 LYS 34 H 0.01 0.18 0.12 -0.55 8.42 8.17 2kguA19 LYS 34 HA 0.01 0.27 0.68 -0.75 4.32 4.52 2kguA19 LYS 34 HB2 0.01 -0.02 0.18 -0.04 1.87 1.99 2kguA19 LYS 34 HB3 0.00 -0.05 0.26 -0.04 1.79 1.97 2kguA19 LYS 34 HG2 0.00 -0.05 0.12 -0.04 1.46 1.50 2kguA19 LYS 34 HG3 0.00 0.16 0.11 -0.04 1.46 1.69 2kguA19 LYS 34 HD2 0.00 0.04 0.08 -0.04 1.69 1.76 2kguA19 LYS 34 HD3 0.00 -0.06 0.07 -0.04 1.68 1.65 2kguA19 LYS 34 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 2kguA19 LYS 34 HE3 0.00 0.02 0.06 -0.04 2.99 3.02 2kguA19 LYS 35 H 0.01 0.47 0.04 -0.55 8.42 8.39 2kguA19 LYS 35 HA 0.01 0.25 0.71 -0.75 4.32 4.54 2kguA19 LYS 35 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 2kguA19 LYS 35 HB3 0.01 -0.02 -0.17 -0.04 1.79 1.57 2kguA19 LYS 35 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 2kguA19 LYS 35 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 2kguA19 LYS 35 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2kguA19 LYS 35 HD3 0.01 0.01 -0.09 -0.04 1.68 1.57 2kguA19 LYS 35 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2kguA19 LYS 35 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96