============================================================================= 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. PHE 3 1.000 -12.206 -4.748 -5.431 -99.200 -91.000 PHE 10 1.000 -7.335 -1.573 4.786 -99.200 -91.000 TYR 17 0.840 3.361 -0.583 5.665 -99.200 -91.000 HIS 26 0.900 19.632 -1.175 -1.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9pA15 GLY 1 HA2 0.03 -0.05 0.18 -0.51 4.01 3.66 2g9pA15 GLY 1 HA3 0.04 -0.03 0.15 -0.51 4.01 3.66 2g9pA15 LEU 2 H 0.03 0.06 0.13 -0.55 8.37 8.04 2g9pA15 LEU 2 HA 0.08 0.26 0.77 -0.75 4.35 4.71 2g9pA15 LEU 2 HB2 0.03 -0.11 0.13 -0.04 1.64 1.64 2g9pA15 LEU 2 HB3 0.06 -0.05 0.15 -0.04 1.64 1.77 2g9pA15 LEU 2 HG 0.03 0.01 0.01 -0.04 1.64 1.65 2g9pA15 LEU 2 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 2g9pA15 LEU 2 HD23 0.04 0.05 -0.07 -0.04 0.89 0.87 2g9pA15 PHE 3 H 0.21 0.23 0.19 -0.55 8.34 8.42 2g9pA15 PHE 3 HA 0.03 0.14 0.43 -0.75 4.62 4.47 2g9pA15 PHE 3 HB2 0.01 0.09 0.15 -0.04 3.15 3.36 2g9pA15 PHE 3 HB3 0.01 -0.04 0.14 -0.04 3.06 3.14 2g9pA15 PHE 3 HD2 0.02 0.00 -0.03 -0.04 7.28 7.23 2g9pA15 PHE 3 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 2g9pA15 PHE 3 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 2g9pA15 GLY 4 H 0.11 0.09 -0.10 -0.55 8.43 7.98 2g9pA15 GLY 4 HA2 -0.12 0.12 0.37 -0.51 4.01 3.87 2g9pA15 GLY 4 HA3 0.00 0.09 0.26 -0.51 4.01 3.85 2g9pA15 LYS 5 H -0.01 0.04 -0.34 -0.55 8.42 7.55 2g9pA15 LYS 5 HA -0.06 0.12 0.45 -0.75 4.32 4.07 2g9pA15 LYS 5 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 2g9pA15 LYS 5 HB3 -0.03 0.07 0.00 -0.04 1.79 1.80 2g9pA15 LYS 5 HG2 -0.03 0.07 0.00 -0.04 1.46 1.46 2g9pA15 LYS 5 HG3 -0.01 -0.10 0.00 -0.04 1.46 1.31 2g9pA15 LYS 5 HD2 0.01 -0.09 0.06 -0.04 1.69 1.62 2g9pA15 LYS 5 HD3 -0.01 0.06 0.02 -0.04 1.68 1.71 2g9pA15 LYS 5 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 2g9pA15 LYS 5 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2g9pA15 LEU 6 H -0.02 0.61 -0.02 -0.55 8.37 8.39 2g9pA15 LEU 6 HA 0.11 0.03 0.39 -0.75 4.35 4.12 2g9pA15 LEU 6 HB2 -0.02 0.04 0.15 -0.04 1.64 1.78 2g9pA15 LEU 6 HB3 0.08 -0.02 -0.01 -0.04 1.64 1.64 2g9pA15 LEU 6 HG 0.07 -0.00 -0.03 -0.04 1.64 1.64 2g9pA15 LEU 6 HD13 0.10 -0.00 -0.18 -0.04 0.93 0.80 2g9pA15 LEU 6 HD23 0.15 -0.00 -0.01 -0.04 0.89 0.98 2g9pA15 ILE 7 H -0.25 0.50 -0.42 -0.55 8.25 7.54 2g9pA15 ILE 7 HA -0.13 0.05 0.10 -0.75 4.18 3.45 2g9pA15 ILE 7 HB -0.37 0.09 0.13 -0.04 1.89 1.70 2g9pA15 ILE 7 HG12 -0.79 0.00 0.03 -0.04 1.49 0.68 2g9pA15 ILE 7 HG13 -1.39 -0.05 -0.02 -0.04 1.21 -0.29 2g9pA15 ILE 7 HG23 -0.15 -0.02 -0.13 -0.04 0.93 0.59 2g9pA15 ILE 7 HD13 -0.18 -0.01 0.02 -0.04 0.88 0.67 2g9pA15 LYS 8 H -0.14 0.53 -0.09 -0.55 8.42 8.17 2g9pA15 LYS 8 HA -0.10 -0.02 0.42 -0.75 4.32 3.87 2g9pA15 LYS 8 HB2 -0.09 0.05 0.19 -0.04 1.87 1.98 2g9pA15 LYS 8 HB3 -0.12 0.09 0.18 -0.04 1.79 1.90 2g9pA15 LYS 8 HG2 -0.08 -0.05 -0.00 -0.04 1.46 1.29 2g9pA15 LYS 8 HG3 -0.10 0.02 -0.05 -0.04 1.46 1.28 2g9pA15 LYS 8 HD2 -0.07 -0.00 0.07 -0.04 1.69 1.65 2g9pA15 LYS 8 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.58 2g9pA15 LYS 8 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.89 2g9pA15 LYS 8 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 2g9pA15 LYS 9 H -0.25 0.49 -0.39 -0.55 8.42 7.71 2g9pA15 LYS 9 HA -0.40 0.05 0.39 -0.75 4.32 3.61 2g9pA15 LYS 9 HB2 -0.84 0.08 0.09 -0.04 1.87 1.16 2g9pA15 LYS 9 HB3 -1.34 -0.06 0.04 -0.04 1.79 0.38 2g9pA15 LYS 9 HG2 -0.24 0.01 -0.03 -0.04 1.46 1.15 2g9pA15 LYS 9 HG3 -0.25 -0.06 -0.04 -0.04 1.46 1.07 2g9pA15 LYS 9 HD2 -0.29 -0.01 0.01 -0.04 1.69 1.35 2g9pA15 LYS 9 HD3 -0.24 0.03 -0.05 -0.04 1.68 1.38 2g9pA15 LYS 9 HE2 -0.11 -0.02 -0.04 -0.04 2.99 2.78 2g9pA15 LYS 9 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.80 2g9pA15 PHE 10 H -0.15 0.45 -0.19 -0.55 8.34 7.90 2g9pA15 PHE 10 HA -0.04 0.15 0.90 -0.75 4.62 4.87 2g9pA15 PHE 10 HB2 -0.05 0.11 0.18 -0.04 3.15 3.35 2g9pA15 PHE 10 HB3 -0.03 -0.28 0.16 -0.04 3.06 2.86 2g9pA15 PHE 10 HD2 -0.04 0.01 0.00 -0.04 7.28 7.20 2g9pA15 PHE 10 HE2 -0.04 -0.00 -0.03 -0.04 7.38 7.26 2g9pA15 PHE 10 HZ -0.04 0.00 -0.03 -0.04 7.32 7.21 2g9pA15 GLY 11 H -0.02 0.33 -0.07 -0.55 8.43 8.13 2g9pA15 GLY 11 HA2 -0.02 0.03 0.62 -0.51 4.01 4.13 2g9pA15 GLY 11 HA3 -0.01 0.08 0.39 -0.51 4.01 3.96 2g9pA15 ARG 12 H 0.04 0.48 0.30 -0.55 8.46 8.73 2g9pA15 ARG 12 HA 0.04 -0.02 0.36 -0.75 4.34 3.97 2g9pA15 ARG 12 HB2 0.03 0.27 0.04 -0.04 1.90 2.20 2g9pA15 ARG 12 HB3 0.03 -0.06 0.19 -0.04 1.80 1.93 2g9pA15 ARG 12 HG2 0.04 -0.00 0.04 -0.04 1.67 1.71 2g9pA15 ARG 12 HG3 0.02 -0.04 -0.25 -0.04 1.67 1.37 2g9pA15 ARG 12 HD2 0.02 0.05 -0.06 -0.04 3.22 3.20 2g9pA15 ARG 12 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 2g9pA15 LYS 13 H 0.10 0.13 -0.69 -0.55 8.42 7.41 2g9pA15 LYS 13 HA 0.08 0.18 0.57 -0.75 4.32 4.39 2g9pA15 LYS 13 HB2 0.23 -0.03 0.06 -0.04 1.87 2.09 2g9pA15 LYS 13 HB3 0.12 0.05 0.01 -0.04 1.79 1.93 2g9pA15 LYS 13 HG2 0.06 0.05 -0.25 -0.04 1.46 1.29 2g9pA15 LYS 13 HG3 0.07 0.16 0.05 -0.04 1.46 1.70 2g9pA15 LYS 13 HD2 0.06 0.00 0.02 -0.04 1.69 1.73 2g9pA15 LYS 13 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 2g9pA15 LYS 13 HE2 0.02 0.05 -0.01 -0.04 2.99 3.00 2g9pA15 LYS 13 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 2g9pA15 ALA 14 H 0.05 0.13 -0.05 -0.55 8.40 7.98 2g9pA15 ALA 14 HA -0.01 0.14 0.42 -0.75 4.34 4.14 2g9pA15 ALA 14 HB3 -0.09 0.03 0.05 -0.04 1.41 1.37 2g9pA15 ILE 15 H 0.04 0.01 -0.42 -0.55 8.25 7.33 2g9pA15 ILE 15 HA 0.04 0.12 0.43 -0.75 4.18 4.01 2g9pA15 ILE 15 HB 0.04 0.06 0.09 -0.04 1.89 2.03 2g9pA15 ILE 15 HG12 0.03 0.06 -0.01 -0.04 1.49 1.53 2g9pA15 ILE 15 HG13 0.03 -0.11 -0.02 -0.04 1.21 1.06 2g9pA15 ILE 15 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 2g9pA15 ILE 15 HD13 0.04 0.01 0.03 -0.04 0.88 0.92 2g9pA15 SER 16 H 0.06 0.46 -0.20 -0.55 8.46 8.23 2g9pA15 SER 16 HA 0.03 0.04 0.38 -0.75 4.49 4.19 2g9pA15 SER 16 HB2 0.04 0.11 0.18 -0.04 3.95 4.25 2g9pA15 SER 16 HB3 0.08 0.05 0.20 -0.04 3.93 4.21 2g9pA15 TYR 17 H 0.17 0.55 -0.29 -0.55 8.29 8.17 2g9pA15 TYR 17 HA -0.00 0.04 0.41 -0.75 4.56 4.25 2g9pA15 TYR 17 HB2 0.00 0.05 0.10 -0.04 3.06 3.18 2g9pA15 TYR 17 HB3 -0.01 0.09 0.12 -0.04 2.98 3.14 2g9pA15 TYR 17 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.03 2g9pA15 TYR 17 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 2g9pA15 ALA 18 H 0.11 0.37 -0.32 -0.55 8.40 8.01 2g9pA15 ALA 18 HA -0.02 0.04 0.43 -0.75 4.34 4.04 2g9pA15 ALA 18 HB3 0.04 0.04 0.11 -0.04 1.41 1.56 2g9pA15 VAL 19 H -0.01 0.48 -0.25 -0.55 8.24 7.92 2g9pA15 VAL 19 HA -0.03 0.11 0.35 -0.75 4.13 3.80 2g9pA15 VAL 19 HB -0.01 0.09 0.14 -0.04 2.12 2.30 2g9pA15 VAL 19 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 2g9pA15 VAL 19 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.90 2g9pA15 LYS 20 H -0.07 0.50 -0.14 -0.55 8.42 8.16 2g9pA15 LYS 20 HA -0.07 0.04 0.47 -0.75 4.32 4.00 2g9pA15 LYS 20 HB2 -0.11 0.05 0.16 -0.04 1.87 1.94 2g9pA15 LYS 20 HB3 -0.08 -0.05 0.04 -0.04 1.79 1.66 2g9pA15 LYS 20 HG2 -0.02 0.02 0.05 -0.04 1.46 1.46 2g9pA15 LYS 20 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2g9pA15 LYS 20 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 2g9pA15 LYS 20 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 2g9pA15 LYS 20 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2g9pA15 LYS 20 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2g9pA15 LYS 21 H -0.23 0.50 -0.34 -0.55 8.42 7.80 2g9pA15 LYS 21 HA -0.21 0.02 0.49 -0.75 4.32 3.87 2g9pA15 LYS 21 HB2 -0.64 0.01 0.12 -0.04 1.87 1.31 2g9pA15 LYS 21 HB3 -0.23 0.08 0.11 -0.04 1.79 1.70 2g9pA15 LYS 21 HG2 -0.11 0.00 -0.01 -0.04 1.46 1.30 2g9pA15 LYS 21 HG3 -0.16 -0.04 0.12 -0.04 1.46 1.33 2g9pA15 LYS 21 HD2 -0.17 -0.03 0.00 -0.04 1.69 1.45 2g9pA15 LYS 21 HD3 -0.05 -0.00 -0.01 -0.04 1.68 1.57 2g9pA15 LYS 21 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2g9pA15 LYS 21 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.96 2g9pA15 ALA 22 H -0.10 0.22 -0.88 -0.55 8.40 7.10 2g9pA15 ALA 22 HA -0.08 0.12 0.76 -0.75 4.34 4.39 2g9pA15 ALA 22 HB3 -0.05 0.00 0.03 -0.04 1.41 1.35 2g9pA15 ARG 23 H -0.09 0.24 -0.23 -0.55 8.46 7.83 2g9pA15 ARG 23 HA -0.06 0.15 0.69 -0.75 4.34 4.36 2g9pA15 ARG 23 HB2 -0.06 0.08 0.18 -0.04 1.90 2.06 2g9pA15 ARG 23 HB3 -0.07 -0.03 0.08 -0.04 1.80 1.74 2g9pA15 ARG 23 HG2 -0.05 -0.04 -0.06 -0.04 1.67 1.48 2g9pA15 ARG 23 HG3 -0.04 -0.00 0.09 -0.04 1.67 1.67 2g9pA15 ARG 23 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 2g9pA15 ARG 23 HD3 -0.04 -0.00 0.00 -0.04 3.22 3.14 2g9pA15 GLY 24 H -0.12 0.16 -0.16 -0.55 8.43 7.76 2g9pA15 GLY 24 HA2 -0.28 0.17 0.83 -0.51 4.01 4.21 2g9pA15 GLY 24 HA3 -0.22 0.03 0.33 -0.51 4.01 3.63 2g9pA15 LYS 25 H -0.18 0.32 -0.43 -0.55 8.42 7.57 2g9pA15 LYS 25 HA -0.10 0.15 0.68 -0.75 4.32 4.31 2g9pA15 LYS 25 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.88 2g9pA15 LYS 25 HB3 -0.07 -0.04 0.00 -0.04 1.79 1.64 2g9pA15 LYS 25 HG2 -0.05 0.15 0.01 -0.04 1.46 1.53 2g9pA15 LYS 25 HG3 -0.07 -0.01 -0.13 -0.04 1.46 1.21 2g9pA15 LYS 25 HD2 0.00 0.04 -0.23 -0.04 1.69 1.46 2g9pA15 LYS 25 HD3 -0.01 -0.09 -0.03 -0.04 1.68 1.51 2g9pA15 LYS 25 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.87 2g9pA15 LYS 25 HE3 -0.01 0.09 -0.09 -0.04 2.99 2.93 2g9pA15 HIS 26 H -0.32 0.00 -0.27 -0.55 8.41 7.28 2g9pA15 HIS 26 HA -0.01 0.04 0.12 -0.75 4.63 4.04 2g9pA15 HIS 26 HB2 -0.01 0.19 -0.01 -0.04 3.26 3.40 2g9pA15 HIS 26 HB3 -0.01 -0.02 0.01 -0.04 3.20 3.14 2g9pA15 HIS 26 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.84 2g9pA15 HIS 26 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67