============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 6 0.900 -24.691 -0.666 -14.094 -99.200 -91.000 PHE 7 1.000 -24.787 -5.987 -20.741 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxyX1 THR 17 HA 0.00 -0.09 0.21 -0.75 4.39 3.76 3kxyX1 THR 17 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 3kxyX1 THR 17 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 3kxyX1 GLU 18 H 0.01 0.09 0.10 -0.55 8.60 8.25 3kxyX1 GLU 18 HA 0.00 0.16 0.81 -0.75 4.29 4.51 3kxyX1 GLU 18 HB2 0.00 -0.00 0.02 -0.04 2.09 2.07 3kxyX1 GLU 18 HB3 0.01 -0.02 0.04 -0.04 1.99 1.97 3kxyX1 GLU 18 HG2 0.01 0.14 -0.07 -0.04 2.34 2.38 3kxyX1 GLU 18 HG3 0.00 -0.02 0.09 -0.04 2.34 2.37 3kxyX1 ALA 19 H 0.01 0.12 0.19 -0.55 8.40 8.17 3kxyX1 ALA 19 HA 0.01 0.11 0.66 -0.75 4.34 4.37 3kxyX1 ALA 19 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 3kxyX1 VAL 20 H 0.02 0.19 0.18 -0.55 8.24 8.07 3kxyX1 VAL 20 HA 0.03 0.31 1.12 -0.75 4.13 4.83 3kxyX1 VAL 20 HB 0.03 -0.04 0.17 -0.04 2.12 2.24 3kxyX1 VAL 20 HG13 0.04 0.02 -0.09 -0.04 0.97 0.91 3kxyX1 VAL 20 HG23 0.02 0.02 -0.18 -0.04 0.95 0.77 3kxyX1 GLY 21 H 0.04 0.79 0.34 -0.55 8.43 9.04 3kxyX1 GLY 21 HA2 0.07 0.13 0.70 -0.51 4.01 4.39 3kxyX1 GLY 21 HA3 0.05 -0.00 0.34 -0.51 4.01 3.89 3kxyX1 HIS 22 H 0.15 0.22 0.16 -0.55 8.41 8.40 3kxyX1 HIS 22 HA 0.06 0.34 0.94 -0.75 4.63 5.22 3kxyX1 HIS 22 HB2 0.03 0.07 -0.19 -0.04 3.26 3.14 3kxyX1 HIS 22 HB3 0.04 -0.03 0.07 -0.04 3.20 3.24 3kxyX1 HIS 22 HD2 0.01 -0.02 -0.18 -0.04 6.97 6.73 3kxyX1 HIS 22 HE1 -0.00 0.08 -0.22 -0.04 7.75 7.57 3kxyX1 PHE 23 H -0.23 0.85 0.16 -0.55 8.34 8.57 3kxyX1 PHE 23 HA -0.08 0.09 0.85 -0.75 4.62 4.72 3kxyX1 PHE 23 HB2 -0.05 0.01 -0.17 -0.04 3.15 2.91 3kxyX1 PHE 23 HB3 -0.08 0.04 0.02 -0.04 3.06 2.99 3kxyX1 PHE 23 HD2 -0.03 0.02 -0.01 -0.04 7.28 7.21 3kxyX1 PHE 23 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.30 3kxyX1 PHE 23 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 3kxyX1 GLU 24 H -0.36 0.17 0.09 -0.55 8.60 7.94 3kxyX1 GLU 24 HA -0.27 0.03 0.35 -0.75 4.29 3.65 3kxyX1 GLU 24 HB2 -0.56 0.17 -0.05 -0.04 2.09 1.60 3kxyX1 GLU 24 HB3 -0.32 0.03 0.16 -0.04 1.99 1.82 3kxyX1 GLU 24 HG2 -1.73 -0.08 -0.11 -0.04 2.34 0.38 3kxyX1 GLU 24 HG3 -0.81 0.04 -0.04 -0.04 2.34 1.49 3kxyX1 GLY 25 H -0.22 0.06 -0.10 -0.55 8.43 7.62 3kxyX1 GLY 25 HA2 0.13 -0.01 0.25 -0.51 4.01 3.87 3kxyX1 GLY 25 HA3 -0.03 0.09 0.35 -0.51 4.01 3.91 3kxyX1 ARG 26 H -0.41 0.15 -0.72 -0.55 8.46 6.93 3kxyX1 ARG 26 HA -0.04 0.15 0.94 -0.75 4.34 4.64 3kxyX1 ARG 26 HB2 -0.04 0.21 0.05 -0.04 1.90 2.08 3kxyX1 ARG 26 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.78 3kxyX1 ARG 26 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.58 3kxyX1 ARG 26 HG3 -0.05 0.06 -0.28 -0.04 1.67 1.36 3kxyX1 ARG 26 HD2 0.03 -0.03 -0.01 -0.04 3.22 3.17 3kxyX1 ARG 26 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.13 3kxyX1 SER 27 H 0.02 0.14 0.14 -0.55 8.46 8.21 3kxyX1 SER 27 HA 0.08 0.26 0.80 -0.75 4.49 4.88 3kxyX1 SER 27 HB2 0.05 0.04 0.01 -0.04 3.95 4.02 3kxyX1 SER 27 HB3 0.08 -0.01 0.06 -0.04 3.93 4.02 3kxyX1 VAL 28 H 0.05 0.70 0.17 -0.55 8.24 8.62 3kxyX1 VAL 28 HA 0.02 0.21 0.95 -0.75 4.13 4.55 3kxyX1 VAL 28 HB 0.03 -0.15 -0.11 -0.04 2.12 1.85 3kxyX1 VAL 28 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 3kxyX1 VAL 28 HG23 0.05 0.04 -0.38 -0.04 0.95 0.61 3kxyX1 THR 29 H 0.01 0.29 0.15 -0.55 8.28 8.17 3kxyX1 THR 29 HA 0.01 0.19 0.86 -0.75 4.39 4.69 3kxyX1 THR 29 HB 0.01 0.07 0.07 -0.04 4.32 4.43 3kxyX1 THR 29 HG23 0.01 0.02 -0.18 -0.04 1.22 1.04 3kxyX1 ARG 30 H -0.00 0.15 0.14 -0.55 8.46 8.20 3kxyX1 ARG 30 HA -0.01 0.04 0.51 -0.75 4.34 4.12 3kxyX1 ARG 30 HB2 -0.00 -0.02 0.15 -0.04 1.90 1.99 3kxyX1 ARG 30 HB3 -0.00 0.01 -0.01 -0.04 1.80 1.76 3kxyX1 ARG 30 HG2 -0.01 0.03 0.08 -0.04 1.67 1.72 3kxyX1 ARG 30 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 3kxyX1 ARG 30 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 3kxyX1 ARG 30 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 3kxyX1 ALA 31 H -0.01 0.17 0.21 -0.55 8.40 8.22 3kxyX1 ALA 31 HA -0.00 0.17 0.92 -0.75 4.34 4.67 3kxyX1 ALA 31 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.39 3kxyX1 ALA 32 H -0.00 0.14 0.12 -0.55 8.40 8.11 3kxyX1 ALA 32 HA -0.00 0.07 0.57 -0.75 4.34 4.22 3kxyX1 ALA 32 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 3kxyX1 VAL 33 H -0.01 0.13 0.15 -0.55 8.24 7.97 3kxyX1 VAL 33 HA -0.01 0.06 0.51 -0.75 4.13 3.94 3kxyX1 VAL 33 HB -0.01 -0.04 0.22 -0.04 2.12 2.25 3kxyX1 VAL 33 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 3kxyX1 VAL 33 HG23 -0.01 0.00 0.08 -0.04 0.95 0.98 3kxyX1 ARG 34 H -0.00 0.19 0.23 -0.55 8.46 8.33 3kxyX1 ARG 34 HA -0.00 0.03 0.38 -0.75 4.34 4.00 3kxyX1 ARG 34 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 3kxyX1 ARG 34 HB3 -0.00 -0.02 0.07 -0.04 1.80 1.81 3kxyX1 ARG 34 HG2 -0.00 0.15 0.10 -0.04 1.67 1.88 3kxyX1 ARG 34 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 3kxyX1 ARG 34 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.20 3kxyX1 ARG 34 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 3kxyX1 GLY 35 H -0.00 0.19 0.19 -0.55 8.43 8.27 3kxyX1 GLY 35 HA2 -0.00 0.19 0.87 -0.51 4.01 4.55 3kxyX1 GLY 35 HA3 -0.00 0.04 0.29 -0.51 4.01 3.82 3kxyX1 GLU 36 H -0.00 -0.09 0.20 -0.55 8.60 8.16 3kxyX1 GLU 36 HA -0.00 0.20 0.44 -0.75 4.29 4.17 3kxyX1 GLU 36 HB2 -0.00 -0.03 0.07 -0.04 2.09 2.09 3kxyX1 GLU 36 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 3kxyX1 GLU 36 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 3kxyX1 GLU 36 HG3 -0.00 0.10 0.10 -0.04 2.34 2.49 3kxyX1 ASP 37 H -0.00 -0.01 0.17 -0.55 8.40 8.01 3kxyX1 ASP 37 HA -0.00 0.04 0.34 -0.75 4.63 4.25 3kxyX1 ASP 37 HB2 -0.00 0.21 0.09 -0.04 2.71 2.97 3kxyX1 ASP 37 HB3 -0.00 0.01 0.18 -0.04 2.70 2.86 3kxyX1 ARG 38 H -0.00 -0.14 -0.30 -0.55 8.46 7.46 3kxyX1 ARG 38 HA -0.00 0.19 0.33 -0.75 4.34 4.11 3kxyX1 ARG 38 HB2 -0.00 -0.10 0.13 -0.04 1.90 1.89 3kxyX1 ARG 38 HB3 -0.00 0.06 0.00 -0.04 1.80 1.82 3kxyX1 ARG 38 HG2 -0.00 -0.11 -0.03 -0.04 1.67 1.49 3kxyX1 ARG 38 HG3 -0.00 -0.01 -0.15 -0.04 1.67 1.47 3kxyX1 ARG 38 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3kxyX1 ARG 38 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 3kxyX1 SER 39 H -0.00 0.13 0.04 -0.55 8.46 8.09 3kxyX1 SER 39 HA -0.00 0.19 0.33 -0.75 4.49 4.26 3kxyX1 SER 39 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 3kxyX1 SER 39 HB3 -0.00 0.04 0.08 -0.04 3.93 4.00 3kxyX1 ALA 66 HA -0.00 0.02 0.22 -0.75 4.34 3.83 3kxyX1 ALA 66 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 3kxyX1 ASP 67 H -0.00 0.15 0.09 -0.55 8.40 8.10 3kxyX1 ASP 67 HA -0.00 0.11 0.43 -0.75 4.63 4.42 3kxyX1 ASP 67 HB2 -0.00 -0.07 0.10 -0.04 2.71 2.69 3kxyX1 ASP 67 HB3 -0.00 0.04 0.08 -0.04 2.70 2.77 3kxyX1 GLY 68 H -0.00 0.16 -0.31 -0.55 8.43 7.74 3kxyX1 GLY 68 HA2 -0.00 0.01 0.24 -0.51 4.01 3.76 3kxyX1 GLY 68 HA3 -0.00 0.17 0.55 -0.51 4.01 4.22 3kxyX1 ASP 69 H -0.00 -0.03 -0.47 -0.55 8.40 7.35 3kxyX1 ASP 69 HA -0.00 0.19 0.61 -0.75 4.63 4.67 3kxyX1 ASP 69 HB2 -0.00 -0.06 0.11 -0.04 2.71 2.71 3kxyX1 ASP 69 HB3 -0.00 0.03 0.12 -0.04 2.70 2.81 3kxyX1 GLY 70 H -0.00 0.29 -0.49 -0.55 8.43 7.68 3kxyX1 GLY 70 HA2 -0.00 0.01 0.29 -0.51 4.01 3.80 3kxyX1 GLY 70 HA3 -0.00 0.04 0.21 -0.51 4.01 3.75 3kxyX1 THR 71 H -0.00 0.05 0.11 -0.55 8.28 7.89 3kxyX1 THR 71 HA -0.00 0.10 0.46 -0.75 4.39 4.19 3kxyX1 THR 71 HB -0.00 0.04 0.03 -0.04 4.32 4.35 3kxyX1 THR 71 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 3kxyX1 PRO 72 HA -0.00 0.10 0.40 -0.51 4.44 4.42 3kxyX1 PRO 72 HB2 -0.00 -0.14 0.02 -0.04 2.28 2.12 3kxyX1 PRO 72 HB3 -0.00 0.02 0.15 -0.04 2.02 2.15 3kxyX1 PRO 72 HG2 -0.00 0.02 0.09 -0.04 2.03 2.10 3kxyX1 PRO 72 HG3 -0.00 0.11 0.10 -0.04 2.03 2.21 3kxyX1 PRO 72 HD2 -0.00 0.04 0.20 -0.04 3.68 3.88 3kxyX1 PRO 72 HD3 -0.00 0.29 0.26 -0.04 3.65 4.16 3kxyX1 LEU 73 H -0.00 0.13 0.17 -0.55 8.37 8.12 3kxyX1 LEU 73 HA -0.00 0.17 0.43 -0.75 4.35 4.20 3kxyX1 LEU 73 HB2 -0.00 -0.03 0.08 -0.04 1.64 1.65 3kxyX1 LEU 73 HB3 -0.00 0.05 0.05 -0.04 1.64 1.71 3kxyX1 LEU 73 HG -0.00 0.06 0.00 -0.04 1.64 1.66 3kxyX1 LEU 73 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.93 3kxyX1 LEU 73 HD23 -0.00 0.00 0.00 -0.04 0.89 0.86 3kxyX1 GLU 74 H -0.00 0.00 -0.12 -0.55 8.60 7.93 3kxyX1 GLU 74 HA -0.00 0.12 0.36 -0.75 4.29 4.01 3kxyX1 GLU 74 HB2 -0.00 -0.05 0.04 -0.04 2.09 2.04 3kxyX1 GLU 74 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 3kxyX1 GLU 74 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 3kxyX1 GLU 74 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 3kxyX1 ALA 75 H -0.00 0.07 -0.32 -0.55 8.40 7.61 3kxyX1 ALA 75 HA -0.00 0.03 0.29 -0.75 4.34 3.91 3kxyX1 ALA 75 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 3kxyX1 ARG 76 H -0.00 0.25 -0.75 -0.55 8.46 7.41 3kxyX1 ARG 76 HA -0.00 0.04 0.75 -0.75 4.34 4.37 3kxyX1 ARG 76 HB2 -0.00 0.12 0.09 -0.04 1.90 2.06 3kxyX1 ARG 76 HB3 -0.00 -0.01 -0.05 -0.04 1.80 1.69 3kxyX1 ARG 76 HG2 -0.00 -0.03 -0.07 -0.04 1.67 1.53 3kxyX1 ARG 76 HG3 -0.00 0.03 -0.12 -0.04 1.67 1.54 3kxyX1 ARG 76 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 3kxyX1 ARG 76 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.12 3kxyX1 THR 77 H -0.00 0.10 0.15 -0.55 8.28 7.99 3kxyX1 THR 77 HA -0.00 0.15 0.78 -0.75 4.39 4.56 3kxyX1 THR 77 HB -0.00 0.03 0.00 -0.04 4.32 4.31 3kxyX1 THR 77 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.18 3kxyX1 VAL 78 H -0.00 0.16 0.18 -0.55 8.24 8.04 3kxyX1 VAL 78 HA 0.00 0.17 0.80 -0.75 4.13 4.34 3kxyX1 VAL 78 HB 0.00 -0.02 0.05 -0.04 2.12 2.11 3kxyX1 VAL 78 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 3kxyX1 VAL 78 HG23 0.00 0.04 -0.09 -0.04 0.95 0.85 3kxyX1 ARG 79 H 0.00 0.20 0.02 -0.55 8.46 8.13 3kxyX1 ARG 79 HA 0.00 0.10 0.67 -0.75 4.34 4.36 3kxyX1 ARG 79 HB2 0.00 0.05 -0.23 -0.04 1.90 1.67 3kxyX1 ARG 79 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 3kxyX1 ARG 79 HG2 0.00 0.02 0.00 -0.04 1.67 1.66 3kxyX1 ARG 79 HG3 0.00 -0.02 -0.02 -0.04 1.67 1.58 3kxyX1 ARG 79 HD2 0.00 0.04 -0.39 -0.04 3.22 2.83 3kxyX1 ARG 79 HD3 0.00 -0.00 -0.09 -0.04 3.22 3.08 3kxyX1 ARG 80 H 0.00 0.12 0.04 -0.55 8.46 8.07 3kxyX1 ARG 80 HA 0.00 0.03 0.43 -0.75 4.34 4.04 3kxyX1 ARG 80 HB2 0.00 -0.01 0.09 -0.04 1.90 1.94 3kxyX1 ARG 80 HB3 0.00 -0.01 0.10 -0.04 1.80 1.85 3kxyX1 ARG 80 HG2 0.00 0.01 -0.28 -0.04 1.67 1.36 3kxyX1 ARG 80 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 3kxyX1 ARG 80 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 3kxyX1 ARG 80 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.14 3kxyX1 ARG 81 H 0.00 0.22 0.11 -0.55 8.46 8.24 3kxyX1 ARG 81 HA 0.00 0.21 0.57 -0.75 4.34 4.36 3kxyX1 ARG 81 HB2 0.00 0.01 0.05 -0.04 1.90 1.92 3kxyX1 ARG 81 HB3 0.00 0.13 -0.22 -0.04 1.80 1.67 3kxyX1 ARG 81 HG2 0.00 -0.02 0.07 -0.04 1.67 1.68 3kxyX1 ARG 81 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 3kxyX1 ARG 81 HD2 0.00 0.00 0.00 -0.04 3.22 3.18 3kxyX1 ARG 81 HD3 0.00 0.04 0.00 -0.04 3.22 3.22