============================================================================= 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 12 0.900 4.658 -6.331 -10.043 -99.200 -91.000 HIS 13 0.900 0.995 -5.447 -9.170 -99.200 -91.000 PHE 14 1.000 1.633 -2.142 0.298 -99.200 -91.000 TRP 27 1.040 10.748 0.314 -0.380 -99.200 -91.000 TRP6 27 1.020 9.042 -0.809 0.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6uB1 PRO 25 HA -0.00 -0.03 0.08 -0.51 4.44 3.98 2k6uB1 PRO 25 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 2k6uB1 PRO 25 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 2k6uB1 PRO 25 HG2 -0.00 -0.00 -0.03 -0.04 2.03 1.96 2k6uB1 PRO 25 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 2k6uB1 PRO 25 HD2 -0.00 -0.00 0.02 -0.04 3.68 3.66 2k6uB1 PRO 25 HD3 -0.00 0.01 0.03 -0.04 3.65 3.65 2k6uB1 THR 26 H -0.00 0.19 0.08 -0.55 8.28 8.00 2k6uB1 THR 26 HA -0.01 0.16 0.71 -0.75 4.39 4.49 2k6uB1 THR 26 HB -0.00 0.02 0.11 -0.04 4.32 4.40 2k6uB1 THR 26 HG23 -0.01 -0.00 -0.03 -0.04 1.22 1.14 2k6uB1 PRO 27 HA -0.01 0.17 0.51 -0.51 4.44 4.60 2k6uB1 PRO 27 HB2 -0.01 0.02 0.19 -0.04 2.28 2.44 2k6uB1 PRO 27 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2k6uB1 PRO 27 HG2 -0.01 0.04 0.02 -0.04 2.03 2.04 2k6uB1 PRO 27 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2k6uB1 PRO 27 HD2 -0.01 0.11 -0.03 -0.04 3.68 3.71 2k6uB1 PRO 27 HD3 -0.00 0.02 0.22 -0.04 3.65 3.85 2k6uB1 GLU 28 H -0.01 0.32 -0.76 -0.55 8.60 7.60 2k6uB1 GLU 28 HA -0.01 0.05 0.52 -0.75 4.29 4.09 2k6uB1 GLU 28 HB2 -0.01 0.05 -0.05 -0.04 2.09 2.03 2k6uB1 GLU 28 HB3 -0.01 0.02 -0.07 -0.04 1.99 1.88 2k6uB1 GLU 28 HG2 -0.01 -0.03 -0.44 -0.04 2.34 1.83 2k6uB1 GLU 28 HG3 -0.01 0.05 -0.05 -0.04 2.34 2.29 2k6uB1 MET 29 H -0.02 0.11 0.13 -0.55 8.47 8.15 2k6uB1 MET 29 HA -0.02 0.07 0.49 -0.75 4.52 4.31 2k6uB1 MET 29 HB2 -0.02 0.03 0.09 -0.04 2.15 2.22 2k6uB1 MET 29 HB3 -0.02 -0.03 0.11 -0.04 2.03 2.05 2k6uB1 MET 29 HG2 -0.02 -0.02 -0.05 -0.04 2.63 2.49 2k6uB1 MET 29 HG3 -0.03 0.03 -0.29 -0.04 2.56 2.23 2k6uB1 MET 29 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 2k6uB1 ARG 30 H -0.03 0.17 0.17 -0.55 8.46 8.21 2k6uB1 ARG 30 HA -0.06 0.09 0.60 -0.75 4.34 4.22 2k6uB1 ARG 30 HB2 -0.04 -0.02 0.18 -0.04 1.90 1.97 2k6uB1 ARG 30 HB3 -0.06 0.01 -0.06 -0.04 1.80 1.65 2k6uB1 ARG 30 HG2 -0.05 -0.02 0.00 -0.04 1.67 1.57 2k6uB1 ARG 30 HG3 -0.05 0.02 -0.02 -0.04 1.67 1.57 2k6uB1 ARG 30 HD2 -0.03 0.14 0.02 -0.04 3.22 3.31 2k6uB1 ARG 30 HD3 -0.03 -0.05 0.05 -0.04 3.22 3.15 2k6uB1 GLU 31 H -0.08 0.21 0.19 -0.55 8.60 8.38 2k6uB1 GLU 31 HA -0.07 0.13 0.71 -0.75 4.29 4.31 2k6uB1 GLU 31 HB2 -0.08 -0.01 0.09 -0.04 2.09 2.04 2k6uB1 GLU 31 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.86 2k6uB1 GLU 31 HG2 -0.05 0.12 0.04 -0.04 2.34 2.41 2k6uB1 GLU 31 HG3 -0.03 0.00 0.00 -0.04 2.34 2.27 2k6uB1 LYS 32 H -0.10 0.17 0.07 -0.55 8.42 8.01 2k6uB1 LYS 32 HA -0.11 0.19 0.42 -0.75 4.32 4.07 2k6uB1 LYS 32 HB2 -0.12 -0.03 0.16 -0.04 1.87 1.83 2k6uB1 LYS 32 HB3 -0.11 -0.01 0.16 -0.04 1.79 1.79 2k6uB1 LYS 32 HG2 -0.07 0.06 -0.05 -0.04 1.46 1.36 2k6uB1 LYS 32 HG3 -0.07 0.03 0.03 -0.04 1.46 1.41 2k6uB1 LYS 32 HD2 -0.07 -0.03 0.03 -0.04 1.69 1.57 2k6uB1 LYS 32 HD3 -0.06 0.01 0.00 -0.04 1.68 1.59 2k6uB1 LYS 32 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 2k6uB1 LYS 32 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.93 2k6uB1 LEU 33 H -0.16 0.68 -0.59 -0.55 8.37 7.75 2k6uB1 LEU 33 HA -0.04 -0.14 0.21 -0.75 4.35 3.63 2k6uB1 LEU 33 HB2 -0.51 0.10 0.10 -0.04 1.64 1.28 2k6uB1 LEU 33 HB3 0.02 -0.13 -0.17 -0.04 1.64 1.33 2k6uB1 LEU 33 HG -0.19 0.23 -0.02 -0.04 1.64 1.62 2k6uB1 LEU 33 HD13 -0.15 0.02 0.02 -0.04 0.93 0.78 2k6uB1 LEU 33 HD23 -0.02 0.00 -0.19 -0.04 0.89 0.64 2k6uB1 CYS 34 H 0.05 -0.04 0.20 -0.55 8.50 8.17 2k6uB1 CYS 34 HA 0.03 0.28 0.77 -0.75 4.58 4.91 2k6uB1 CYS 34 HB2 -0.02 0.15 0.17 -0.04 2.97 3.22 2k6uB1 CYS 34 HB3 0.16 -0.22 0.22 -0.04 2.97 3.09 2k6uB1 GLY 35 H 0.20 0.01 0.14 -0.55 8.43 8.24 2k6uB1 GLY 35 HA2 0.12 0.38 0.97 -0.51 4.01 4.97 2k6uB1 GLY 35 HA3 0.11 0.07 0.42 -0.51 4.01 4.09 2k6uB1 HIS 36 H 0.07 0.24 0.18 -0.55 8.41 8.36 2k6uB1 HIS 36 HA -0.01 0.13 0.43 -0.75 4.63 4.42 2k6uB1 HIS 36 HB2 -0.10 0.08 0.10 -0.04 3.26 3.30 2k6uB1 HIS 36 HB3 -0.07 0.07 0.14 -0.04 3.20 3.29 2k6uB1 HIS 36 HD2 -0.14 -0.00 0.12 -0.04 6.97 6.91 2k6uB1 HIS 36 HE1 -0.23 0.06 -0.02 -0.04 7.75 7.51 2k6uB1 HIS 37 H -0.50 -0.11 -0.52 -0.55 8.41 6.73 2k6uB1 HIS 37 HA -0.12 0.19 0.49 -0.75 4.63 4.43 2k6uB1 HIS 37 HB2 -0.12 -0.29 0.09 -0.04 3.26 2.90 2k6uB1 HIS 37 HB3 -0.11 0.13 -0.01 -0.04 3.20 3.17 2k6uB1 HIS 37 HD2 -0.12 0.07 -0.02 -0.04 6.97 6.86 2k6uB1 HIS 37 HE1 -0.07 0.07 0.06 -0.04 7.75 7.76 2k6uB1 PHE 38 H 0.18 0.12 -0.36 -0.55 8.34 7.73 2k6uB1 PHE 38 HA -0.05 0.11 0.44 -0.75 4.62 4.37 2k6uB1 PHE 38 HB2 0.00 0.02 -0.27 -0.04 3.15 2.86 2k6uB1 PHE 38 HB3 0.02 0.10 -0.08 -0.04 3.06 3.05 2k6uB1 PHE 38 HD2 -0.02 -0.02 0.01 -0.04 7.28 7.21 2k6uB1 PHE 38 HE2 -0.01 0.03 -0.04 -0.04 7.38 7.32 2k6uB1 PHE 38 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 2k6uB1 VAL 39 H 0.05 0.48 -0.11 -0.55 8.24 8.11 2k6uB1 VAL 39 HA -0.41 0.08 0.31 -0.75 4.13 3.36 2k6uB1 VAL 39 HB 0.06 -0.02 0.06 -0.04 2.12 2.18 2k6uB1 VAL 39 HG13 0.24 0.01 -0.11 -0.04 0.97 1.06 2k6uB1 VAL 39 HG23 0.21 0.03 -0.02 -0.04 0.95 1.13 2k6uB1 ARG 40 H -0.05 0.23 -0.63 -0.55 8.46 7.46 2k6uB1 ARG 40 HA -0.13 0.09 0.51 -0.75 4.34 4.05 2k6uB1 ARG 40 HB2 -0.01 0.35 0.23 -0.04 1.90 2.43 2k6uB1 ARG 40 HB3 -0.02 0.01 0.10 -0.04 1.80 1.85 2k6uB1 ARG 40 HG2 -0.03 0.00 -0.02 -0.04 1.67 1.58 2k6uB1 ARG 40 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 2k6uB1 ARG 40 HD2 0.05 -0.03 -0.00 -0.04 3.22 3.20 2k6uB1 ARG 40 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.17 2k6uB1 ALA 41 H -0.02 0.57 0.02 -0.55 8.40 8.43 2k6uB1 ALA 41 HA -0.04 0.01 0.38 -0.75 4.34 3.93 2k6uB1 ALA 41 HB3 0.08 0.03 0.13 -0.04 1.41 1.60 2k6uB1 LEU 42 H -0.30 0.15 -1.12 -0.55 8.37 6.55 2k6uB1 LEU 42 HA -0.34 0.15 0.37 -0.75 4.35 3.78 2k6uB1 LEU 42 HB2 -1.08 0.01 0.13 -0.04 1.64 0.66 2k6uB1 LEU 42 HB3 -1.98 -0.08 -0.11 -0.04 1.64 -0.57 2k6uB1 LEU 42 HG -0.72 0.04 -0.11 -0.04 1.64 0.81 2k6uB1 LEU 42 HD13 -1.13 -0.07 -0.26 -0.04 0.93 -0.57 2k6uB1 LEU 42 HD23 -0.38 0.01 -0.06 -0.04 0.89 0.42 2k6uB1 VAL 43 H -0.71 0.58 0.07 -0.55 8.24 7.62 2k6uB1 VAL 43 HA -0.53 -0.08 0.39 -0.75 4.13 3.15 2k6uB1 VAL 43 HB -0.41 0.09 0.24 -0.04 2.12 1.99 2k6uB1 VAL 43 HG13 -0.11 0.04 -0.09 -0.04 0.97 0.76 2k6uB1 VAL 43 HG23 0.03 -0.02 0.11 -0.04 0.95 1.02 2k6uB1 ARG 44 H -0.22 0.17 -1.05 -0.55 8.46 6.81 2k6uB1 ARG 44 HA -0.06 0.07 0.60 -0.75 4.34 4.19 2k6uB1 ARG 44 HB2 -0.07 -0.03 -0.02 -0.04 1.90 1.74 2k6uB1 ARG 44 HB3 -0.08 0.15 0.11 -0.04 1.80 1.94 2k6uB1 ARG 44 HG2 -0.03 0.03 -0.28 -0.04 1.67 1.35 2k6uB1 ARG 44 HG3 -0.03 -0.04 -0.02 -0.04 1.67 1.54 2k6uB1 ARG 44 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2k6uB1 ARG 44 HD3 -0.03 0.03 0.02 -0.04 3.22 3.21 2k6uB1 VAL 45 H -0.09 0.48 0.02 -0.55 8.24 8.10 2k6uB1 VAL 45 HA -0.02 0.13 0.93 -0.75 4.13 4.42 2k6uB1 VAL 45 HB -0.01 -0.02 0.04 -0.04 2.12 2.08 2k6uB1 VAL 45 HG13 -0.02 0.07 0.18 -0.04 0.97 1.16 2k6uB1 VAL 45 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 2k6uB1 CYS 46 H -0.02 0.18 -0.15 -0.55 8.50 7.96 2k6uB1 CYS 46 HA 0.03 -0.02 0.33 -0.75 4.58 4.18 2k6uB1 CYS 46 HB2 0.03 -0.07 0.21 -0.04 2.97 3.10 2k6uB1 CYS 46 HB3 -0.12 0.16 -0.25 -0.04 2.97 2.72 2k6uB1 GLY 47 H -0.01 0.31 -0.07 -0.55 8.43 8.11 2k6uB1 GLY 47 HA2 0.15 0.03 0.39 -0.51 4.01 4.08 2k6uB1 GLY 47 HA3 0.10 0.06 0.39 -0.51 4.01 4.05 2k6uB1 GLY 48 H 0.54 0.24 0.13 -0.55 8.43 8.79 2k6uB1 GLY 48 HA2 0.10 0.26 0.76 -0.51 4.01 4.63 2k6uB1 GLY 48 HA3 0.17 -0.06 0.23 -0.51 4.01 3.84 2k6uB1 PRO 49 HA -0.04 0.16 0.47 -0.51 4.44 4.51 2k6uB1 PRO 49 HB2 -0.09 0.02 0.06 -0.04 2.28 2.23 2k6uB1 PRO 49 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2k6uB1 PRO 49 HG2 -0.08 0.03 0.04 -0.04 2.03 1.98 2k6uB1 PRO 49 HG3 -0.04 0.06 0.04 -0.04 2.03 2.05 2k6uB1 PRO 49 HD2 -0.22 0.08 0.12 -0.04 3.68 3.61 2k6uB1 PRO 49 HD3 -0.06 0.21 0.22 -0.04 3.65 3.98 2k6uB1 LYS 50 H -0.56 -0.02 -0.63 -0.55 8.42 6.66 2k6uB1 LYS 50 HA -0.22 0.22 0.81 -0.75 4.32 4.37 2k6uB1 LYS 50 HB2 -1.11 -0.09 0.08 -0.04 1.87 0.72 2k6uB1 LYS 50 HB3 -0.42 0.02 -0.03 -0.04 1.79 1.31 2k6uB1 LYS 50 HG2 -0.38 0.01 -0.03 -0.04 1.46 1.01 2k6uB1 LYS 50 HG3 -0.26 0.06 -0.07 -0.04 1.46 1.16 2k6uB1 LYS 50 HD2 -0.25 0.04 -0.08 -0.04 1.69 1.36 2k6uB1 LYS 50 HD3 -0.34 -0.16 -0.26 -0.04 1.68 0.89 2k6uB1 LYS 50 HE2 -0.37 0.05 0.01 -0.04 2.99 2.63 2k6uB1 LYS 50 HE3 -1.05 -0.05 -0.02 -0.04 2.99 1.83 2k6uB1 TRP 51 H -1.18 0.05 -0.05 -0.55 7.97 6.24 2k6uB1 TRP 51 HA -0.02 0.09 0.19 -0.75 4.62 4.12 2k6uB1 TRP 51 HB2 -0.02 0.06 0.06 -0.04 3.23 3.28 2k6uB1 TRP 51 HB3 -0.03 -0.03 0.04 -0.04 3.23 3.16 2k6uB1 TRP 51 HD1 -0.02 0.15 0.02 -0.04 7.22 7.32 2k6uB1 TRP 51 HE1 -0.04 -0.03 -0.08 -0.04 10.20 10.02 2k6uB1 TRP 51 HE3 -0.09 -0.04 0.00 -0.04 7.59 7.43 2k6uB1 TRP 51 HZ2 -0.08 0.10 -0.24 -0.04 7.44 7.19 2k6uB1 TRP 51 HZ3 -0.21 -0.01 -0.06 -0.04 7.13 6.81 2k6uB1 TRP 51 HH2 -0.18 0.04 -0.09 -0.04 7.19 6.92