============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 6 0.900 -10.369 1.612 -4.664 -99.200 -91.000 TRP 7 1.040 -8.363 0.304 3.701 -99.200 -91.000 TRP6 7 1.020 -9.246 1.445 5.565 -99.200 -91.000 TYR 12 0.840 -1.068 -5.690 -3.155 -99.200 -91.000 HIS 17 0.900 10.609 -1.802 4.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g57A3 LYS 19 H -0.17 -0.11 0.16 -0.55 8.42 7.75 2g57A3 LYS 19 HA -0.18 0.00 0.22 -0.75 4.32 3.60 2g57A3 LYS 19 HB2 -0.12 0.03 -0.00 -0.04 1.87 1.74 2g57A3 LYS 19 HB3 -0.10 0.05 0.05 -0.04 1.79 1.76 2g57A3 LYS 19 HG2 -0.10 -0.01 0.05 -0.04 1.46 1.37 2g57A3 LYS 19 HG3 -0.14 0.01 -0.10 -0.04 1.46 1.19 2g57A3 LYS 19 HD2 -0.07 0.02 -0.04 -0.04 1.69 1.56 2g57A3 LYS 19 HD3 -0.06 0.03 -0.00 -0.04 1.68 1.61 2g57A3 LYS 19 HE2 -0.06 -0.00 -0.02 -0.04 2.99 2.86 2g57A3 LYS 19 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 2g57A3 ALA 20 H -0.20 0.16 0.11 -0.55 8.40 7.93 2g57A3 ALA 20 HA -0.72 0.20 0.58 -0.75 4.34 3.65 2g57A3 ALA 20 HB3 -0.18 0.05 0.10 -0.04 1.41 1.34 2g57A3 ALA 21 H -0.28 -0.07 -0.30 -0.55 8.40 7.21 2g57A3 ALA 21 HA -0.17 0.27 0.78 -0.75 4.34 4.47 2g57A3 ALA 21 HB3 -0.13 0.04 -0.01 -0.04 1.41 1.28 2g57A3 VAL 22 H -0.41 -0.00 -0.20 -0.55 8.24 7.08 2g57A3 VAL 22 HA -1.47 0.30 0.91 -0.75 4.13 3.11 2g57A3 VAL 22 HB -0.33 0.02 0.02 -0.04 2.12 1.79 2g57A3 VAL 22 HG13 -0.37 0.03 0.05 -0.04 0.97 0.64 2g57A3 VAL 22 HG23 -0.30 -0.02 -0.12 -0.04 0.95 0.47 2g57A3 SER 23 H -0.38 0.09 0.02 -0.55 8.46 7.65 2g57A3 SER 23 HA -0.06 0.24 0.91 -0.75 4.49 4.83 2g57A3 SER 23 HB2 0.05 0.02 0.18 -0.04 3.95 4.15 2g57A3 SER 23 HB3 -0.07 0.00 0.01 -0.04 3.93 3.83 2g57A3 HIS 24 H -0.18 0.03 -0.26 -0.55 8.41 7.46 2g57A3 HIS 24 HA 0.04 0.23 0.87 -0.75 4.63 5.02 2g57A3 HIS 24 HB2 -0.06 0.10 -0.06 -0.04 3.26 3.20 2g57A3 HIS 24 HB3 0.02 0.04 0.15 -0.04 3.20 3.37 2g57A3 HIS 24 HD2 -0.03 0.08 -0.62 -0.04 6.97 6.35 2g57A3 HIS 24 HE1 -0.01 -0.00 0.02 -0.04 7.75 7.71 2g57A3 TRP 25 H 0.21 0.12 -0.33 -0.55 7.97 7.42 2g57A3 TRP 25 HA 0.06 0.26 0.72 -0.75 4.62 4.92 2g57A3 TRP 25 HB2 0.04 0.05 0.07 -0.04 3.23 3.34 2g57A3 TRP 25 HB3 0.04 0.08 -0.06 -0.04 3.23 3.25 2g57A3 TRP 25 HD1 0.04 -0.23 -0.18 -0.04 7.22 6.81 2g57A3 TRP 25 HE1 0.02 0.01 0.02 -0.04 10.20 10.21 2g57A3 TRP 25 HE3 0.02 0.00 0.01 -0.04 7.59 7.59 2g57A3 TRP 25 HZ2 0.01 -0.01 0.05 -0.04 7.44 7.45 2g57A3 TRP 25 HZ3 0.01 -0.01 0.03 -0.04 7.13 7.12 2g57A3 TRP 25 HH2 0.01 -0.02 0.03 -0.04 7.19 7.17 2g57A3 GLN 26 H 0.50 0.08 -0.25 -0.55 8.47 8.25 2g57A3 GLN 26 HA 0.11 0.22 0.78 -0.75 4.36 4.71 2g57A3 GLN 26 HB2 0.07 0.06 0.00 -0.04 2.15 2.24 2g57A3 GLN 26 HB3 0.14 0.06 -0.00 -0.04 2.02 2.18 2g57A3 GLN 26 HG2 0.19 0.07 -0.03 -0.04 2.40 2.59 2g57A3 GLN 26 HG3 0.41 -0.16 -0.10 -0.04 2.39 2.50 2g57A3 GLN 26 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 2g57A3 GLN 26 HE22 0.14 0.60 0.12 -0.04 7.69 8.51 2g57A3 GLN 27 H 0.19 0.06 -0.31 -0.55 8.47 7.86 2g57A3 GLN 27 HA 0.16 0.16 0.47 -0.75 4.36 4.40 2g57A3 GLN 27 HB2 0.10 0.05 0.15 -0.04 2.15 2.41 2g57A3 GLN 27 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2g57A3 GLN 27 HG2 0.11 -0.05 -0.16 -0.04 2.40 2.26 2g57A3 GLN 27 HG3 0.06 0.05 -0.15 -0.04 2.39 2.32 2g57A3 GLN 27 HE21 -0.66 -0.02 0.04 -0.04 6.97 6.29 2g57A3 GLN 27 HE22 -0.09 0.05 0.03 -0.04 7.69 7.63 2g57A3 GLN 28 H 0.22 -0.12 -1.11 -0.55 8.47 6.91 2g57A3 GLN 28 HA 0.05 0.23 0.82 -0.75 4.36 4.71 2g57A3 GLN 28 HB2 0.06 0.03 -0.00 -0.04 2.15 2.20 2g57A3 GLN 28 HB3 0.10 0.07 -0.16 -0.04 2.02 2.00 2g57A3 GLN 28 HG2 0.18 -0.20 -0.28 -0.04 2.40 2.06 2g57A3 GLN 28 HG3 0.10 0.08 -0.13 -0.04 2.39 2.40 2g57A3 GLN 28 HE21 0.11 -0.01 -0.01 -0.04 6.97 7.02 2g57A3 GLN 28 HE22 0.08 0.00 -0.06 -0.04 7.69 7.67 2g57A3 SER 29 H 0.14 0.03 -0.10 -0.55 8.46 7.98 2g57A3 SER 29 HA 0.01 0.17 0.59 -0.75 4.49 4.51 2g57A3 SER 29 HB2 0.02 0.02 0.18 -0.04 3.95 4.13 2g57A3 SER 29 HB3 -0.02 0.00 0.21 -0.04 3.93 4.08 2g57A3 TYR 30 H 0.16 0.02 -0.65 -0.55 8.29 7.27 2g57A3 TYR 30 HA -0.02 0.23 0.89 -0.75 4.56 4.90 2g57A3 TYR 30 HB2 -0.01 -0.00 0.08 -0.04 3.06 3.09 2g57A3 TYR 30 HB3 -0.00 0.12 -0.01 -0.04 2.98 3.04 2g57A3 TYR 30 HD2 0.00 -0.03 -0.11 -0.04 7.15 6.97 2g57A3 TYR 30 HE2 -0.00 0.09 -0.06 -0.04 6.85 6.84 2g57A3 LEU 31 H -0.29 0.14 -0.25 -0.55 8.37 7.43 2g57A3 LEU 31 HA -0.52 0.10 0.43 -0.75 4.35 3.60 2g57A3 LEU 31 HB2 -0.18 0.11 0.04 -0.04 1.64 1.58 2g57A3 LEU 31 HB3 -0.21 -0.00 0.11 -0.04 1.64 1.50 2g57A3 LEU 31 HG -0.42 -0.13 -0.07 -0.04 1.64 0.97 2g57A3 LEU 31 HD13 -0.08 0.03 0.08 -0.04 0.93 0.91 2g57A3 LEU 31 HD23 -0.55 0.01 -0.03 -0.04 0.89 0.27 2g57A3 ASP 32 H -0.12 -0.01 -0.70 -0.55 8.40 7.01 2g57A3 ASP 32 HA -0.11 0.31 0.37 -0.75 4.63 4.44 2g57A3 ASP 32 HB2 -0.10 0.01 -0.05 -0.04 2.71 2.53 2g57A3 ASP 32 HB3 -0.10 0.06 -0.06 -0.04 2.70 2.56 2g57A3 GLY 34 H -0.06 0.05 0.11 -0.55 8.43 7.98 2g57A3 GLY 34 HA2 -0.06 -0.08 0.24 -0.51 4.01 3.60 2g57A3 GLY 34 HA3 -0.03 -0.06 0.30 -0.51 4.01 3.71 2g57A3 ILE 35 H -0.06 0.35 0.29 -0.55 8.25 8.28 2g57A3 ILE 35 HA 0.05 0.12 0.92 -0.75 4.18 4.52 2g57A3 ILE 35 HB 0.02 -0.12 0.02 -0.04 1.89 1.78 2g57A3 ILE 35 HG12 -0.03 -0.02 0.21 -0.04 1.49 1.61 2g57A3 ILE 35 HG13 -0.03 0.14 0.23 -0.04 1.21 1.51 2g57A3 ILE 35 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 2g57A3 ILE 35 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.84 2g57A3 HIS 36 H 0.29 0.17 0.04 -0.55 8.41 8.37 2g57A3 HIS 36 HA -0.02 0.16 0.29 -0.75 4.63 4.31 2g57A3 HIS 36 HB2 -0.01 -0.10 -0.11 -0.04 3.26 3.00 2g57A3 HIS 36 HB3 -0.01 0.09 -0.04 -0.04 3.20 3.19 2g57A3 HIS 36 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.89 2g57A3 HIS 36 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.70 2g57A3 GLY 38 H 0.07 0.17 0.04 -0.55 8.43 8.17 2g57A3 GLY 38 HA2 0.01 -0.13 0.26 -0.51 4.01 3.64 2g57A3 GLY 38 HA3 0.01 0.16 -0.02 -0.51 4.01 3.66 2g57A3 ALA 39 H 0.02 0.20 0.15 -0.55 8.40 8.23 2g57A3 ALA 39 HA -0.00 0.19 0.57 -0.75 4.34 4.33 2g57A3 ALA 39 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 2g57A3 THR 40 H 0.00 -0.14 -0.66 -0.55 8.28 6.93 2g57A3 THR 40 HA -0.00 0.28 0.91 -0.75 4.39 4.83 2g57A3 THR 40 HB 0.00 -0.09 0.04 -0.04 4.32 4.23 2g57A3 THR 40 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 2g57A3 THR 41 H 0.00 -0.12 0.03 -0.55 8.28 7.63 2g57A3 THR 41 HA -0.00 0.24 0.57 -0.75 4.39 4.44 2g57A3 THR 41 HB 0.00 -0.05 0.08 -0.04 4.32 4.30 2g57A3 THR 41 HG23 -0.00 0.02 0.10 -0.04 1.22 1.30 2g57A3 THR 42 H -0.00 0.27 0.06 -0.55 8.28 8.06 2g57A3 THR 42 HA -0.01 0.14 0.40 -0.75 4.39 4.17 2g57A3 THR 42 HB -0.00 0.17 0.08 -0.04 4.32 4.53 2g57A3 THR 42 HG23 -0.01 0.00 0.08 -0.04 1.22 1.25 2g57A3 ALA 43 H 0.00 -0.28 -0.57 -0.55 8.40 7.00 2g57A3 ALA 43 HA 0.00 -0.05 0.28 -0.75 4.34 3.82 2g57A3 ALA 43 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 2g57A3 PRO 44 HA 0.00 0.16 0.22 -0.51 4.44 4.31 2g57A3 PRO 44 HB2 0.00 0.00 0.06 -0.04 2.28 2.30 2g57A3 PRO 44 HB3 0.00 0.07 0.04 -0.04 2.02 2.09 2g57A3 PRO 44 HG2 0.00 0.01 0.03 -0.04 2.03 2.03 2g57A3 PRO 44 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2g57A3 PRO 44 HD2 0.00 -0.01 0.08 -0.04 3.68 3.72 2g57A3 PRO 44 HD3 0.00 0.35 -0.02 -0.04 3.65 3.94