============================================================================= 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 3.259 -15.393 10.267 -99.200 -91.000 HIS 13 0.900 13.593 -13.580 2.095 -99.200 -91.000 TYR 27 0.840 -0.818 -6.467 17.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i5wA1 ALA 1 HA -0.02 -0.06 0.17 -0.75 4.34 3.68 3i5wA1 ALA 1 HB3 -0.03 -0.02 -0.04 -0.04 1.41 1.28 3i5wA1 THR 2 H -0.03 0.04 0.09 -0.55 8.28 7.82 3i5wA1 THR 2 HA -0.13 0.26 1.00 -0.75 4.39 4.76 3i5wA1 THR 2 HB -0.00 -0.12 0.22 -0.04 4.32 4.38 3i5wA1 THR 2 HG23 -0.07 0.02 -0.08 -0.04 1.22 1.05 3i5wA1 CYS 3 H -0.29 0.30 0.13 -0.55 8.50 8.09 3i5wA1 CYS 3 HA -0.13 0.34 1.09 -0.75 4.58 5.12 3i5wA1 CYS 3 HB2 -0.13 0.01 -0.13 -0.04 2.97 2.69 3i5wA1 CYS 3 HB3 -0.06 -0.03 -0.18 -0.04 2.97 2.66 3i5wA1 TYR 4 H 0.05 0.61 0.32 -0.55 8.29 8.72 3i5wA1 TYR 4 HA -0.01 0.12 0.75 -0.75 4.56 4.67 3i5wA1 TYR 4 HB2 0.02 -0.04 0.02 -0.04 3.06 3.02 3i5wA1 TYR 4 HB3 0.01 0.03 -0.06 -0.04 2.98 2.91 3i5wA1 TYR 4 HD2 0.01 0.01 -0.05 -0.04 7.15 7.07 3i5wA1 TYR 4 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.72 3i5wA1 CYS 5 H 0.06 0.19 0.07 -0.55 8.50 8.27 3i5wA1 CYS 5 HA 0.08 0.30 0.83 -0.75 4.58 5.04 3i5wA1 CYS 5 HB2 -0.14 -0.01 0.14 -0.04 2.97 2.92 3i5wA1 CYS 5 HB3 -0.21 0.01 -0.07 -0.04 2.97 2.66 3i5wA1 ARG 6 H 0.15 0.76 0.26 -0.55 8.46 9.08 3i5wA1 ARG 6 HA 0.15 0.07 0.74 -0.75 4.34 4.55 3i5wA1 ARG 6 HB2 0.08 0.08 -0.02 -0.04 1.90 2.01 3i5wA1 ARG 6 HB3 0.06 -0.09 -0.10 -0.04 1.80 1.62 3i5wA1 ARG 6 HG2 0.10 -0.02 -0.30 -0.04 1.67 1.40 3i5wA1 ARG 6 HG3 0.12 0.08 -0.15 -0.04 1.67 1.69 3i5wA1 ARG 6 HD2 0.04 0.03 -0.21 -0.04 3.22 3.05 3i5wA1 ARG 6 HD3 0.02 -0.00 -0.12 -0.04 3.22 3.08 3i5wA1 THR 7 H 0.13 0.14 0.17 -0.55 8.28 8.17 3i5wA1 THR 7 HA -0.14 0.14 0.70 -0.75 4.39 4.34 3i5wA1 THR 7 HB -0.06 0.03 0.06 -0.04 4.32 4.30 3i5wA1 THR 7 HG23 0.03 0.02 0.04 -0.04 1.22 1.26 3i5wA1 GLY 8 H 0.02 -0.01 -0.10 -0.55 8.43 7.80 3i5wA1 GLY 8 HA2 -0.01 0.20 0.72 -0.51 4.01 4.41 3i5wA1 GLY 8 HA3 -0.00 -0.02 0.31 -0.51 4.01 3.79 3i5wA1 ARG 9 H -0.00 0.09 0.08 -0.55 8.46 8.08 3i5wA1 ARG 9 HA 0.01 0.08 0.38 -0.75 4.34 4.05 3i5wA1 ARG 9 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.90 3i5wA1 ARG 9 HB3 0.00 0.08 0.05 -0.04 1.80 1.89 3i5wA1 ARG 9 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 3i5wA1 ARG 9 HG3 -0.00 -0.06 0.03 -0.04 1.67 1.60 3i5wA1 ARG 9 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 3i5wA1 ARG 9 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 3i5wA1 CYS 10 H 0.02 0.06 0.10 -0.55 8.50 8.13 3i5wA1 CYS 10 HA 0.03 0.03 0.40 -0.75 4.58 4.29 3i5wA1 CYS 10 HB2 0.02 0.03 -0.07 -0.04 2.97 2.91 3i5wA1 CYS 10 HB3 0.04 0.01 -0.16 -0.04 2.97 2.81 3i5wA1 ALA 11 H 0.02 0.05 0.06 -0.55 8.40 7.99 3i5wA1 ALA 11 HA -0.02 0.10 0.35 -0.75 4.34 4.01 3i5wA1 ALA 11 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 3i5wA1 THR 12 H -0.07 0.10 0.12 -0.55 8.28 7.88 3i5wA1 THR 12 HA -0.13 0.05 0.56 -0.75 4.39 4.12 3i5wA1 THR 12 HB -0.31 0.02 0.04 -0.04 4.32 4.03 3i5wA1 THR 12 HG23 -0.55 0.01 0.02 -0.04 1.22 0.66 3i5wA1 HIS 13 H -0.02 0.14 0.19 -0.55 8.41 8.18 3i5wA1 HIS 13 HA 0.01 0.00 0.33 -0.75 4.63 4.22 3i5wA1 HIS 13 HB2 0.02 0.26 -0.02 -0.04 3.26 3.48 3i5wA1 HIS 13 HB3 0.02 -0.01 0.16 -0.04 3.20 3.33 3i5wA1 HIS 13 HD2 0.01 0.02 0.03 -0.04 6.97 6.98 3i5wA1 HIS 13 HE1 0.00 -0.00 -0.04 -0.04 7.75 7.67 3i5wA1 GLU 14 H 0.05 0.46 -0.49 -0.55 8.60 8.07 3i5wA1 GLU 14 HA 0.08 0.36 0.84 -0.75 4.29 4.81 3i5wA1 GLU 14 HB2 0.05 -0.00 -0.12 -0.04 2.09 1.97 3i5wA1 GLU 14 HB3 0.07 -0.11 -0.10 -0.04 1.99 1.82 3i5wA1 GLU 14 HG2 0.11 0.07 -0.31 -0.04 2.34 2.17 3i5wA1 GLU 14 HG3 0.07 0.10 -0.43 -0.04 2.34 2.04 3i5wA1 SER 15 H 0.05 0.61 0.33 -0.55 8.46 8.91 3i5wA1 SER 15 HA 0.03 0.00 0.86 -0.75 4.49 4.62 3i5wA1 SER 15 HB2 0.03 0.00 0.00 -0.04 3.95 3.94 3i5wA1 SER 15 HB3 0.02 0.00 -0.04 -0.04 3.93 3.88 3i5wA1 LEU 16 H 0.02 0.19 0.14 -0.55 8.37 8.18 3i5wA1 LEU 16 HA 0.03 0.17 0.77 -0.75 4.35 4.56 3i5wA1 LEU 16 HB2 0.02 -0.04 0.14 -0.04 1.64 1.72 3i5wA1 LEU 16 HB3 0.02 0.01 0.23 -0.04 1.64 1.86 3i5wA1 LEU 16 HG 0.02 0.01 -0.06 -0.04 1.64 1.57 3i5wA1 LEU 16 HD13 0.03 0.05 0.11 -0.04 0.93 1.09 3i5wA1 LEU 16 HD23 0.02 -0.00 0.03 -0.04 0.89 0.89 3i5wA1 SER 17 H 0.02 0.75 0.48 -0.55 8.46 9.17 3i5wA1 SER 17 HA 0.01 0.16 0.81 -0.75 4.49 4.72 3i5wA1 SER 17 HB2 0.01 0.01 -0.05 -0.04 3.95 3.88 3i5wA1 SER 17 HB3 0.01 -0.01 0.05 -0.04 3.93 3.93 3i5wA1 GLY 18 H 0.02 0.25 0.23 -0.55 8.43 8.39 3i5wA1 GLY 18 HA2 0.02 0.07 0.31 -0.51 4.01 3.89 3i5wA1 GLY 18 HA3 0.01 0.11 0.52 -0.51 4.01 4.15 3i5wA1 VAL 19 H 0.02 0.27 0.22 -0.55 8.24 8.20 3i5wA1 VAL 19 HA 0.05 0.11 1.01 -0.75 4.13 4.55 3i5wA1 VAL 19 HB 0.05 0.09 0.14 -0.04 2.12 2.36 3i5wA1 VAL 19 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 3i5wA1 VAL 19 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.85 3i5wA1 CYS 20 H 0.11 0.61 0.21 -0.55 8.50 8.88 3i5wA1 CYS 20 HA 0.02 0.19 0.86 -0.75 4.58 4.89 3i5wA1 CYS 20 HB2 0.01 -0.03 -0.12 -0.04 2.97 2.79 3i5wA1 CYS 20 HB3 -0.07 0.06 -0.10 -0.04 2.97 2.82 3i5wA1 GLU 21 H 0.02 0.23 0.10 -0.55 8.60 8.41 3i5wA1 GLU 21 HA 0.11 0.31 0.93 -0.75 4.29 4.89 3i5wA1 GLU 21 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 3i5wA1 GLU 21 HB3 0.04 -0.02 -0.01 -0.04 1.99 1.96 3i5wA1 GLU 21 HG2 0.04 0.05 -0.15 -0.04 2.34 2.24 3i5wA1 GLU 21 HG3 0.03 -0.04 -0.12 -0.04 2.34 2.17 3i5wA1 ILE 22 H 0.18 0.77 0.15 -0.55 8.25 8.81 3i5wA1 ILE 22 HA -0.01 0.13 0.87 -0.75 4.18 4.42 3i5wA1 ILE 22 HB -0.17 0.04 0.02 -0.04 1.89 1.74 3i5wA1 ILE 22 HG12 -0.16 0.07 -0.11 -0.04 1.49 1.25 3i5wA1 ILE 22 HG13 -0.21 -0.14 -0.69 -0.04 1.21 0.13 3i5wA1 ILE 22 HG23 -0.08 0.01 -0.11 -0.04 0.93 0.71 3i5wA1 ILE 22 HD13 -0.72 0.00 -0.11 -0.04 0.88 0.01 3i5wA1 SER 23 H 0.02 0.17 0.08 -0.55 8.46 8.19 3i5wA1 SER 23 HA 0.03 0.04 0.33 -0.75 4.49 4.13 3i5wA1 SER 23 HB2 0.07 0.11 -0.28 -0.04 3.95 3.80 3i5wA1 SER 23 HB3 0.04 0.03 0.18 -0.04 3.93 4.14 3i5wA1 GLY 24 H 0.05 0.02 -0.25 -0.55 8.43 7.70 3i5wA1 GLY 24 HA2 0.03 -0.03 0.24 -0.51 4.01 3.75 3i5wA1 GLY 24 HA3 0.03 0.10 0.37 -0.51 4.01 4.00 3i5wA1 ARG 25 H 0.11 0.32 -0.31 -0.55 8.46 8.04 3i5wA1 ARG 25 HA 0.01 0.11 0.76 -0.75 4.34 4.47 3i5wA1 ARG 25 HB2 0.01 0.04 -0.05 -0.04 1.90 1.86 3i5wA1 ARG 25 HB3 0.16 0.12 0.02 -0.04 1.80 2.06 3i5wA1 ARG 25 HG2 -0.45 0.08 -0.25 -0.04 1.67 1.01 3i5wA1 ARG 25 HG3 -0.16 -0.04 0.10 -0.04 1.67 1.53 3i5wA1 ARG 25 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 3i5wA1 ARG 25 HD3 -0.13 -0.03 -0.06 -0.04 3.22 2.95 3i5wA1 LEU 26 H -0.04 0.16 0.16 -0.55 8.37 8.10 3i5wA1 LEU 26 HA 0.13 0.30 0.98 -0.75 4.35 5.01 3i5wA1 LEU 26 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 3i5wA1 LEU 26 HB3 -0.02 -0.00 0.06 -0.04 1.64 1.63 3i5wA1 LEU 26 HG 0.05 0.08 -0.03 -0.04 1.64 1.70 3i5wA1 LEU 26 HD13 0.05 0.02 -0.08 -0.04 0.93 0.87 3i5wA1 LEU 26 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 3i5wA1 TYR 27 H 0.24 0.53 0.37 -0.55 8.29 8.88 3i5wA1 TYR 27 HA 0.01 0.27 0.82 -0.75 4.56 4.90 3i5wA1 TYR 27 HB2 0.02 -0.15 -0.06 -0.04 3.06 2.82 3i5wA1 TYR 27 HB3 0.02 0.03 -0.22 -0.04 2.98 2.77 3i5wA1 TYR 27 HD2 0.02 0.02 -0.51 -0.04 7.15 6.63 3i5wA1 TYR 27 HE2 0.01 0.04 -0.13 -0.04 6.85 6.74 3i5wA1 ARG 28 H 0.09 0.58 0.25 -0.55 8.46 8.83 3i5wA1 ARG 28 HA 0.06 0.12 0.82 -0.75 4.34 4.58 3i5wA1 ARG 28 HB2 0.06 0.14 0.14 -0.04 1.90 2.21 3i5wA1 ARG 28 HB3 0.05 -0.07 -0.08 -0.04 1.80 1.67 3i5wA1 ARG 28 HG2 0.03 -0.01 0.06 -0.04 1.67 1.71 3i5wA1 ARG 28 HG3 0.02 0.04 -0.00 -0.04 1.67 1.69 3i5wA1 ARG 28 HD2 0.02 0.30 -0.06 -0.04 3.22 3.44 3i5wA1 ARG 28 HD3 0.03 -0.14 0.01 -0.04 3.22 3.08 3i5wA1 LEU 29 H 0.05 0.66 0.19 -0.55 8.37 8.73 3i5wA1 LEU 29 HA 0.05 0.23 0.77 -0.75 4.35 4.64 3i5wA1 LEU 29 HB2 0.03 0.01 -0.42 -0.04 1.64 1.22 3i5wA1 LEU 29 HB3 0.02 -0.15 -0.22 -0.04 1.64 1.26 3i5wA1 LEU 29 HG 0.01 -0.02 -0.38 -0.04 1.64 1.21 3i5wA1 LEU 29 HD13 -0.02 0.02 -0.27 -0.04 0.93 0.62 3i5wA1 LEU 29 HD23 -0.00 0.02 -0.22 -0.04 0.89 0.64 3i5wA1 CYS 30 H 0.08 0.76 0.24 -0.55 8.50 9.04 3i5wA1 CYS 30 HA 0.05 0.22 0.84 -0.75 4.58 4.94 3i5wA1 CYS 30 HB2 0.13 0.02 0.13 -0.04 2.97 3.22 3i5wA1 CYS 30 HB3 0.08 -0.04 -0.03 -0.04 2.97 2.94 3i5wA1 CYS 31 H 0.05 0.61 0.39 -0.55 8.50 9.00 3i5wA1 CYS 31 HA 0.03 0.34 1.16 -0.75 4.58 5.35 3i5wA1 CYS 31 HB2 0.01 0.01 -0.02 -0.04 2.97 2.94 3i5wA1 CYS 31 HB3 -0.00 -0.04 -0.07 -0.04 2.97 2.82 3i5wA1 ARG 32 H 0.03 0.48 0.23 -0.55 8.46 8.64 3i5wA1 ARG 32 HA 0.04 0.22 0.80 -0.75 4.34 4.65 3i5wA1 ARG 32 HB2 0.06 0.05 0.15 -0.04 1.90 2.13 3i5wA1 ARG 32 HB3 0.09 0.07 -0.06 -0.04 1.80 1.86 3i5wA1 ARG 32 HG2 0.11 0.10 0.06 -0.04 1.67 1.90 3i5wA1 ARG 32 HG3 0.06 -0.05 0.11 -0.04 1.67 1.75 3i5wA1 ARG 32 HD2 0.11 -0.04 -0.01 -0.04 3.22 3.24 3i5wA1 ARG 32 HD3 0.09 0.03 -0.00 -0.04 3.22 3.29