============================================================================= 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 4 0.840 -5.511 -19.095 7.990 -99.200 -91.000 HIS 13 0.900 -10.972 -24.633 12.287 -99.200 -91.000 TYR 27 0.840 -10.273 -8.001 3.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i5wB1 ALA 1 HA -0.02 -0.07 0.17 -0.75 4.34 3.67 3i5wB1 ALA 1 HB3 -0.03 -0.01 -0.06 -0.04 1.41 1.27 3i5wB1 THR 2 H -0.04 0.09 0.07 -0.55 8.28 7.86 3i5wB1 THR 2 HA -0.15 0.26 0.98 -0.75 4.39 4.72 3i5wB1 THR 2 HB -0.02 -0.11 0.21 -0.04 4.32 4.36 3i5wB1 THR 2 HG23 -0.18 0.01 -0.09 -0.04 1.22 0.93 3i5wB1 CYS 3 H -0.30 0.34 0.13 -0.55 8.50 8.13 3i5wB1 CYS 3 HA -0.19 0.24 1.01 -0.75 4.58 4.88 3i5wB1 CYS 3 HB2 -0.12 0.01 -0.17 -0.04 2.97 2.66 3i5wB1 CYS 3 HB3 -0.06 -0.02 -0.22 -0.04 2.97 2.62 3i5wB1 TYR 4 H 0.04 0.67 0.32 -0.55 8.29 8.78 3i5wB1 TYR 4 HA -0.02 0.14 0.80 -0.75 4.56 4.72 3i5wB1 TYR 4 HB2 -0.01 -0.03 -0.01 -0.04 3.06 2.97 3i5wB1 TYR 4 HB3 -0.02 0.04 -0.03 -0.04 2.98 2.93 3i5wB1 TYR 4 HD2 -0.00 0.04 -0.04 -0.04 7.15 7.11 3i5wB1 TYR 4 HE2 0.02 -0.00 -0.10 -0.04 6.85 6.73 3i5wB1 CYS 5 H 0.03 0.19 0.09 -0.55 8.50 8.27 3i5wB1 CYS 5 HA 0.06 0.29 0.74 -0.75 4.58 4.92 3i5wB1 CYS 5 HB2 -0.14 -0.01 0.15 -0.04 2.97 2.93 3i5wB1 CYS 5 HB3 -0.11 0.01 -0.06 -0.04 2.97 2.76 3i5wB1 ARG 6 H 0.11 0.77 0.26 -0.55 8.46 9.04 3i5wB1 ARG 6 HA 0.06 0.16 1.03 -0.75 4.34 4.82 3i5wB1 ARG 6 HB2 0.07 0.11 -0.02 -0.04 1.90 2.01 3i5wB1 ARG 6 HB3 0.05 -0.12 -0.10 -0.04 1.80 1.59 3i5wB1 ARG 6 HG2 0.06 -0.02 -0.33 -0.04 1.67 1.34 3i5wB1 ARG 6 HG3 0.09 0.09 -0.18 -0.04 1.67 1.63 3i5wB1 ARG 6 HD2 0.01 0.02 -0.25 -0.04 3.22 2.96 3i5wB1 ARG 6 HD3 -0.01 0.01 -0.15 -0.04 3.22 3.03 3i5wB1 THR 7 H 0.12 0.12 0.17 -0.55 8.28 8.15 3i5wB1 THR 7 HA 0.25 0.12 0.53 -0.75 4.39 4.53 3i5wB1 THR 7 HB 0.09 0.02 0.02 -0.04 4.32 4.41 3i5wB1 THR 7 HG23 0.27 0.01 0.03 -0.04 1.22 1.49 3i5wB1 GLY 8 H 0.06 -0.02 -0.07 -0.55 8.43 7.85 3i5wB1 GLY 8 HA2 0.02 0.20 0.75 -0.51 4.01 4.48 3i5wB1 GLY 8 HA3 0.02 -0.00 0.29 -0.51 4.01 3.81 3i5wB1 ARG 9 H 0.01 0.08 0.09 -0.55 8.46 8.08 3i5wB1 ARG 9 HA 0.01 0.07 0.38 -0.75 4.34 4.05 3i5wB1 ARG 9 HB2 -0.00 -0.00 0.04 -0.04 1.90 1.89 3i5wB1 ARG 9 HB3 -0.00 0.06 0.06 -0.04 1.80 1.88 3i5wB1 ARG 9 HG2 0.00 0.03 0.02 -0.04 1.67 1.67 3i5wB1 ARG 9 HG3 0.00 -0.08 0.02 -0.04 1.67 1.57 3i5wB1 ARG 9 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 3i5wB1 ARG 9 HD3 -0.00 0.03 0.01 -0.04 3.22 3.22 3i5wB1 CYS 10 H -0.00 0.07 0.09 -0.55 8.50 8.12 3i5wB1 CYS 10 HA -0.02 0.02 0.41 -0.75 4.58 4.23 3i5wB1 CYS 10 HB2 -0.02 0.04 -0.02 -0.04 2.97 2.93 3i5wB1 CYS 10 HB3 -0.05 0.04 -0.12 -0.04 2.97 2.80 3i5wB1 ALA 11 H -0.10 0.05 0.08 -0.55 8.40 7.88 3i5wB1 ALA 11 HA -0.05 0.14 0.59 -0.75 4.34 4.26 3i5wB1 ALA 11 HB3 -0.20 -0.00 0.07 -0.04 1.41 1.24 3i5wB1 THR 12 H -0.01 0.12 0.14 -0.55 8.28 7.98 3i5wB1 THR 12 HA -0.02 0.13 0.33 -0.75 4.39 4.07 3i5wB1 THR 12 HB 0.08 -0.04 0.08 -0.04 4.32 4.40 3i5wB1 THR 12 HG23 0.03 0.02 -0.01 -0.04 1.22 1.21 3i5wB1 HIS 13 H -0.05 -0.04 -0.25 -0.55 8.41 7.52 3i5wB1 HIS 13 HA 0.01 0.17 0.60 -0.75 4.63 4.65 3i5wB1 HIS 13 HB2 0.02 0.05 0.09 -0.04 3.26 3.38 3i5wB1 HIS 13 HB3 0.01 -0.04 0.03 -0.04 3.20 3.15 3i5wB1 HIS 13 HD2 0.04 0.05 -0.20 -0.04 6.97 6.81 3i5wB1 HIS 13 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 3i5wB1 GLU 14 H -0.34 0.34 -0.42 -0.55 8.60 7.63 3i5wB1 GLU 14 HA -0.07 0.28 0.73 -0.75 4.29 4.47 3i5wB1 GLU 14 HB2 -0.17 0.01 -0.04 -0.04 2.09 1.85 3i5wB1 GLU 14 HB3 -0.05 -0.09 -0.15 -0.04 1.99 1.66 3i5wB1 GLU 14 HG2 -0.04 0.07 -0.35 -0.04 2.34 1.97 3i5wB1 GLU 14 HG3 -0.81 -0.10 -0.21 -0.04 2.34 1.18 3i5wB1 SER 15 H -0.01 0.58 0.32 -0.55 8.46 8.81 3i5wB1 SER 15 HA -0.01 0.17 0.94 -0.75 4.49 4.84 3i5wB1 SER 15 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 3i5wB1 SER 15 HB3 0.00 0.05 -0.03 -0.04 3.93 3.92 3i5wB1 LEU 16 H -0.00 0.18 0.15 -0.55 8.37 8.15 3i5wB1 LEU 16 HA 0.01 0.08 0.62 -0.75 4.35 4.30 3i5wB1 LEU 16 HB2 0.00 -0.03 0.15 -0.04 1.64 1.72 3i5wB1 LEU 16 HB3 0.00 0.02 0.20 -0.04 1.64 1.82 3i5wB1 LEU 16 HG 0.01 -0.01 -0.12 -0.04 1.64 1.48 3i5wB1 LEU 16 HD13 0.02 0.04 0.10 -0.04 0.93 1.04 3i5wB1 LEU 16 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 3i5wB1 SER 17 H 0.01 0.70 0.49 -0.55 8.46 9.11 3i5wB1 SER 17 HA 0.00 0.23 0.98 -0.75 4.49 4.95 3i5wB1 SER 17 HB2 0.00 -0.03 -0.06 -0.04 3.95 3.83 3i5wB1 SER 17 HB3 0.00 -0.03 0.07 -0.04 3.93 3.92 3i5wB1 GLY 18 H 0.01 0.23 0.27 -0.55 8.43 8.40 3i5wB1 GLY 18 HA2 0.01 0.08 0.43 -0.51 4.01 4.02 3i5wB1 GLY 18 HA3 0.01 0.11 0.41 -0.51 4.01 4.03 3i5wB1 VAL 19 H 0.02 0.30 0.19 -0.55 8.24 8.19 3i5wB1 VAL 19 HA 0.04 0.27 1.00 -0.75 4.13 4.69 3i5wB1 VAL 19 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 3i5wB1 VAL 19 HG13 0.02 0.00 -0.16 -0.04 0.97 0.79 3i5wB1 VAL 19 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 3i5wB1 CYS 20 H 0.10 0.52 0.16 -0.55 8.50 8.74 3i5wB1 CYS 20 HA 0.05 0.18 0.91 -0.75 4.58 4.97 3i5wB1 CYS 20 HB2 0.17 -0.04 -0.08 -0.04 2.97 2.98 3i5wB1 CYS 20 HB3 0.05 0.05 -0.06 -0.04 2.97 2.97 3i5wB1 GLU 21 H 0.06 0.23 0.10 -0.55 8.60 8.43 3i5wB1 GLU 21 HA 0.10 0.37 0.94 -0.75 4.29 4.94 3i5wB1 GLU 21 HB2 0.03 0.02 -0.05 -0.04 2.09 2.06 3i5wB1 GLU 21 HB3 0.04 -0.01 0.11 -0.04 1.99 2.09 3i5wB1 GLU 21 HG2 0.04 -0.12 -0.37 -0.04 2.34 1.86 3i5wB1 GLU 21 HG3 0.04 0.07 -0.19 -0.04 2.34 2.21 3i5wB1 ILE 22 H 0.23 0.78 0.14 -0.55 8.25 8.84 3i5wB1 ILE 22 HA 0.06 0.15 0.93 -0.75 4.18 4.57 3i5wB1 ILE 22 HB 0.15 0.05 -0.01 -0.04 1.89 2.04 3i5wB1 ILE 22 HG12 -0.01 0.06 -0.15 -0.04 1.49 1.35 3i5wB1 ILE 22 HG13 0.08 -0.13 -0.64 -0.04 1.21 0.47 3i5wB1 ILE 22 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 3i5wB1 ILE 22 HD13 -0.30 0.01 -0.11 -0.04 0.88 0.43 3i5wB1 SER 23 H 0.05 0.17 0.09 -0.55 8.46 8.22 3i5wB1 SER 23 HA 0.04 0.00 0.34 -0.75 4.49 4.11 3i5wB1 SER 23 HB2 0.07 0.00 -0.15 -0.04 3.95 3.83 3i5wB1 SER 23 HB3 0.04 0.00 0.15 -0.04 3.93 4.08 3i5wB1 GLY 24 H 0.04 0.07 -0.22 -0.55 8.43 7.77 3i5wB1 GLY 24 HA2 0.01 -0.00 0.24 -0.51 4.01 3.74 3i5wB1 GLY 24 HA3 0.02 0.09 0.25 -0.51 4.01 3.86 3i5wB1 ARG 25 H 0.07 0.37 -0.35 -0.55 8.46 8.00 3i5wB1 ARG 25 HA -0.10 0.14 0.89 -0.75 4.34 4.52 3i5wB1 ARG 25 HB2 0.06 0.09 0.02 -0.04 1.90 2.03 3i5wB1 ARG 25 HB3 -0.43 0.05 -0.02 -0.04 1.80 1.37 3i5wB1 ARG 25 HG2 -0.06 0.02 -0.00 -0.04 1.67 1.59 3i5wB1 ARG 25 HG3 0.01 0.07 -0.22 -0.04 1.67 1.48 3i5wB1 ARG 25 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 3i5wB1 ARG 25 HD3 0.09 -0.01 -0.02 -0.04 3.22 3.24 3i5wB1 LEU 26 H -0.21 0.17 0.16 -0.55 8.37 7.95 3i5wB1 LEU 26 HA -0.04 0.33 1.07 -0.75 4.35 4.96 3i5wB1 LEU 26 HB2 -0.10 -0.01 0.05 -0.04 1.64 1.54 3i5wB1 LEU 26 HB3 -0.04 0.03 0.01 -0.04 1.64 1.60 3i5wB1 LEU 26 HG -0.05 -0.06 -0.12 -0.04 1.64 1.37 3i5wB1 LEU 26 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.82 3i5wB1 LEU 26 HD23 0.00 0.01 -0.14 -0.04 0.89 0.71 3i5wB1 TYR 27 H 0.10 0.56 0.37 -0.55 8.29 8.77 3i5wB1 TYR 27 HA 0.01 0.25 0.84 -0.75 4.56 4.91 3i5wB1 TYR 27 HB2 0.01 -0.13 -0.08 -0.04 3.06 2.82 3i5wB1 TYR 27 HB3 0.02 0.05 -0.22 -0.04 2.98 2.79 3i5wB1 TYR 27 HD2 0.01 0.01 -0.47 -0.04 7.15 6.66 3i5wB1 TYR 27 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 3i5wB1 ARG 28 H 0.12 0.53 0.25 -0.55 8.46 8.81 3i5wB1 ARG 28 HA 0.05 0.16 0.88 -0.75 4.34 4.67 3i5wB1 ARG 28 HB2 0.06 0.07 0.15 -0.04 1.90 2.15 3i5wB1 ARG 28 HB3 0.04 -0.04 -0.02 -0.04 1.80 1.75 3i5wB1 ARG 28 HG2 0.02 -0.00 0.05 -0.04 1.67 1.70 3i5wB1 ARG 28 HG3 0.03 0.02 0.03 -0.04 1.67 1.71 3i5wB1 ARG 28 HD2 0.03 0.35 -0.07 -0.04 3.22 3.49 3i5wB1 ARG 28 HD3 0.02 -0.16 0.03 -0.04 3.22 3.06 3i5wB1 LEU 29 H 0.04 0.61 0.17 -0.55 8.37 8.64 3i5wB1 LEU 29 HA 0.05 0.22 0.78 -0.75 4.35 4.64 3i5wB1 LEU 29 HB2 0.03 -0.01 -0.35 -0.04 1.64 1.26 3i5wB1 LEU 29 HB3 0.02 -0.12 -0.17 -0.04 1.64 1.33 3i5wB1 LEU 29 HG 0.00 -0.00 -0.41 -0.04 1.64 1.19 3i5wB1 LEU 29 HD13 -0.01 0.02 -0.27 -0.04 0.93 0.63 3i5wB1 LEU 29 HD23 -0.00 0.02 -0.25 -0.04 0.89 0.62 3i5wB1 CYS 30 H 0.07 0.77 0.28 -0.55 8.50 9.07 3i5wB1 CYS 30 HA 0.03 0.19 0.68 -0.75 4.58 4.72 3i5wB1 CYS 30 HB2 0.11 0.01 0.10 -0.04 2.97 3.15 3i5wB1 CYS 30 HB3 0.03 -0.05 -0.09 -0.04 2.97 2.82 3i5wB1 CYS 31 H 0.02 0.63 0.31 -0.55 8.50 8.91 3i5wB1 CYS 31 HA 0.01 0.22 1.08 -0.75 4.58 5.14 3i5wB1 CYS 31 HB2 0.00 0.07 0.07 -0.04 2.97 3.07 3i5wB1 CYS 31 HB3 -0.01 -0.02 -0.07 -0.04 2.97 2.83 3i5wB1 ARG 32 H 0.05 0.74 0.28 -0.55 8.46 8.98 3i5wB1 ARG 32 HA 0.14 0.12 0.39 -0.75 4.34 4.24 3i5wB1 ARG 32 HB2 0.07 -0.01 0.17 -0.04 1.90 2.09 3i5wB1 ARG 32 HB3 0.12 0.01 0.09 -0.04 1.80 1.98 3i5wB1 ARG 32 HG2 0.30 -0.04 -0.04 -0.04 1.67 1.84 3i5wB1 ARG 32 HG3 0.23 0.10 0.04 -0.04 1.67 1.99 3i5wB1 ARG 32 HD2 0.19 -0.00 -0.01 -0.04 3.22 3.35 3i5wB1 ARG 32 HD3 0.10 0.00 0.02 -0.04 3.22 3.31