============================================================================= 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. HIS 37 0.900 9.336 -10.580 32.399 -99.200 -91.000 PHE 61 1.000 19.369 -11.850 29.860 -99.200 -91.000 HIS 71 0.900 14.185 -5.441 38.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zqeA1 VAL 3 HA 0.00 -0.08 0.21 -0.75 4.13 3.50 2zqeA1 VAL 3 HB 0.00 -0.03 -0.02 -0.04 2.12 2.03 2zqeA1 VAL 3 HG13 0.00 0.04 -0.25 -0.04 0.97 0.72 2zqeA1 VAL 3 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 2zqeA1 LYS 4 H 0.00 0.10 0.11 -0.55 8.42 8.08 2zqeA1 LYS 4 HA -0.00 0.02 0.42 -0.75 4.32 4.00 2zqeA1 LYS 4 HB2 0.00 0.02 0.16 -0.04 1.87 2.01 2zqeA1 LYS 4 HB3 0.00 0.05 0.22 -0.04 1.79 2.01 2zqeA1 LYS 4 HG2 -0.00 -0.03 -0.26 -0.04 1.46 1.12 2zqeA1 LYS 4 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 2zqeA1 LYS 4 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 2zqeA1 LYS 4 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2zqeA1 LYS 4 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 2zqeA1 LYS 4 HE3 0.00 -0.02 -0.06 -0.04 2.99 2.87 2zqeA1 GLU 5 H -0.00 0.20 0.27 -0.55 8.60 8.52 2zqeA1 GLU 5 HA -0.01 0.26 1.04 -0.75 4.29 4.83 2zqeA1 GLU 5 HB2 -0.01 0.14 -0.06 -0.04 2.09 2.12 2zqeA1 GLU 5 HB3 -0.01 -0.04 0.10 -0.04 1.99 2.00 2zqeA1 GLU 5 HG2 -0.02 -0.08 -0.29 -0.04 2.34 1.91 2zqeA1 GLU 5 HG3 -0.02 -0.00 -0.07 -0.04 2.34 2.20 2zqeA1 VAL 6 H -0.01 0.61 0.34 -0.55 8.24 8.63 2zqeA1 VAL 6 HA -0.00 0.17 0.97 -0.75 4.13 4.52 2zqeA1 VAL 6 HB -0.00 -0.02 0.10 -0.04 2.12 2.16 2zqeA1 VAL 6 HG13 0.00 0.00 -0.17 -0.04 0.97 0.76 2zqeA1 VAL 6 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 2zqeA1 ASP 7 H -0.00 0.22 0.12 -0.55 8.40 8.19 2zqeA1 ASP 7 HA -0.01 0.13 0.84 -0.75 4.63 4.84 2zqeA1 ASP 7 HB2 -0.01 0.02 0.07 -0.04 2.71 2.76 2zqeA1 ASP 7 HB3 -0.00 0.03 0.21 -0.04 2.70 2.90 2zqeA1 LEU 8 H 0.01 0.78 0.33 -0.55 8.37 8.94 2zqeA1 LEU 8 HA 0.01 0.15 0.68 -0.75 4.35 4.44 2zqeA1 LEU 8 HB2 0.07 0.01 -0.04 -0.04 1.64 1.64 2zqeA1 LEU 8 HB3 0.03 -0.09 0.09 -0.04 1.64 1.63 2zqeA1 LEU 8 HG 0.02 0.05 -0.28 -0.04 1.64 1.39 2zqeA1 LEU 8 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.76 2zqeA1 LEU 8 HD23 0.01 0.02 -0.14 -0.04 0.89 0.73 2zqeA1 ARG 9 H 0.01 0.09 -0.09 -0.55 8.46 7.93 2zqeA1 ARG 9 HA 0.03 0.08 0.43 -0.75 4.34 4.12 2zqeA1 ARG 9 HB2 0.01 0.02 0.00 -0.04 1.90 1.89 2zqeA1 ARG 9 HB3 0.02 -0.02 -0.04 -0.04 1.80 1.72 2zqeA1 ARG 9 HG2 0.03 0.08 -0.52 -0.04 1.67 1.23 2zqeA1 ARG 9 HG3 0.01 0.09 -0.17 -0.04 1.67 1.56 2zqeA1 ARG 9 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 2zqeA1 ARG 9 HD3 -0.00 -0.05 -0.13 -0.04 3.22 2.99 2zqeA1 GLY 10 H 0.02 0.11 0.18 -0.55 8.43 8.19 2zqeA1 GLY 10 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 2zqeA1 GLY 10 HA3 0.01 0.16 0.58 -0.51 4.01 4.24 2zqeA1 LEU 11 H 0.01 0.42 -0.21 -0.55 8.37 8.05 2zqeA1 LEU 11 HA 0.00 0.10 0.78 -0.75 4.35 4.48 2zqeA1 LEU 11 HB2 0.01 0.10 0.07 -0.04 1.64 1.78 2zqeA1 LEU 11 HB3 0.00 -0.16 -0.01 -0.04 1.64 1.44 2zqeA1 LEU 11 HG 0.01 0.12 -0.20 -0.04 1.64 1.52 2zqeA1 LEU 11 HD13 0.01 -0.00 -0.12 -0.04 0.93 0.77 2zqeA1 LEU 11 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.76 2zqeA1 THR 12 H -0.00 0.11 0.15 -0.55 8.28 8.00 2zqeA1 THR 12 HA -0.00 0.15 0.61 -0.75 4.39 4.40 2zqeA1 THR 12 HB -0.01 -0.03 0.16 -0.04 4.32 4.39 2zqeA1 THR 12 HG23 -0.00 0.06 0.09 -0.04 1.22 1.32 2zqeA1 VAL 13 H -0.01 0.18 0.12 -0.55 8.24 7.98 2zqeA1 VAL 13 HA -0.02 0.11 0.42 -0.75 4.13 3.89 2zqeA1 VAL 13 HB -0.02 -0.03 0.13 -0.04 2.12 2.17 2zqeA1 VAL 13 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 2zqeA1 VAL 13 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.87 2zqeA1 ALA 14 H -0.01 0.08 -0.14 -0.55 8.40 7.78 2zqeA1 ALA 14 HA -0.01 0.13 0.32 -0.75 4.34 4.02 2zqeA1 ALA 14 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 2zqeA1 GLU 15 H -0.01 0.01 -0.23 -0.55 8.60 7.83 2zqeA1 GLU 15 HA -0.00 0.10 0.43 -0.75 4.29 4.05 2zqeA1 GLU 15 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.15 2zqeA1 GLU 15 HB3 -0.00 0.09 -0.01 -0.04 1.99 2.03 2zqeA1 GLU 15 HG2 -0.00 0.08 0.04 -0.04 2.34 2.42 2zqeA1 GLU 15 HG3 -0.00 -0.07 0.06 -0.04 2.34 2.28 2zqeA1 ALA 16 H -0.01 0.59 -0.23 -0.55 8.40 8.21 2zqeA1 ALA 16 HA 0.00 0.04 0.38 -0.75 4.34 4.01 2zqeA1 ALA 16 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 2zqeA1 LEU 17 H -0.02 0.64 -0.10 -0.55 8.37 8.35 2zqeA1 LEU 17 HA -0.03 0.03 0.44 -0.75 4.35 4.04 2zqeA1 LEU 17 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 2zqeA1 LEU 17 HB3 -0.02 -0.00 -0.03 -0.04 1.64 1.55 2zqeA1 LEU 17 HG -0.03 0.06 -0.01 -0.04 1.64 1.62 2zqeA1 LEU 17 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2zqeA1 LEU 17 HD23 -0.05 0.00 -0.16 -0.04 0.89 0.64 2zqeA1 LEU 18 H -0.01 0.51 -0.15 -0.55 8.37 8.18 2zqeA1 LEU 18 HA -0.01 0.03 0.55 -0.75 4.35 4.16 2zqeA1 LEU 18 HB2 -0.01 0.02 0.13 -0.04 1.64 1.74 2zqeA1 LEU 18 HB3 -0.01 0.11 0.17 -0.04 1.64 1.88 2zqeA1 LEU 18 HG -0.00 -0.01 -0.16 -0.04 1.64 1.42 2zqeA1 LEU 18 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.92 2zqeA1 LEU 18 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2zqeA1 GLU 19 H -0.01 0.56 -0.15 -0.55 8.60 8.46 2zqeA1 GLU 19 HA -0.00 0.02 0.48 -0.75 4.29 4.04 2zqeA1 GLU 19 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 2zqeA1 GLU 19 HB3 -0.00 0.09 0.10 -0.04 1.99 2.14 2zqeA1 GLU 19 HG2 0.00 0.03 -0.06 -0.04 2.34 2.26 2zqeA1 GLU 19 HG3 0.00 -0.02 -0.21 -0.04 2.34 2.07 2zqeA1 VAL 20 H -0.01 0.61 -0.09 -0.55 8.24 8.20 2zqeA1 VAL 20 HA -0.01 -0.00 0.44 -0.75 4.13 3.81 2zqeA1 VAL 20 HB -0.02 0.07 0.14 -0.04 2.12 2.27 2zqeA1 VAL 20 HG13 -0.03 -0.00 -0.17 -0.04 0.97 0.72 2zqeA1 VAL 20 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 2zqeA1 ASP 21 H -0.01 0.57 -0.19 -0.55 8.40 8.22 2zqeA1 ASP 21 HA -0.01 0.01 0.37 -0.75 4.63 4.25 2zqeA1 ASP 21 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 2zqeA1 ASP 21 HB3 -0.01 0.17 0.19 -0.04 2.70 3.01 2zqeA1 GLN 22 H -0.01 0.45 -0.20 -0.55 8.47 8.17 2zqeA1 GLN 22 HA -0.00 0.02 0.44 -0.75 4.36 4.06 2zqeA1 GLN 22 HB2 -0.00 0.04 0.11 -0.04 2.15 2.26 2zqeA1 GLN 22 HB3 -0.00 0.08 0.14 -0.04 2.02 2.20 2zqeA1 GLN 22 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.33 2zqeA1 GLN 22 HG3 -0.00 -0.02 -0.13 -0.04 2.39 2.19 2zqeA1 GLN 22 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 2zqeA1 GLN 22 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.64 2zqeA1 ALA 23 H -0.00 0.69 -0.07 -0.55 8.40 8.47 2zqeA1 ALA 23 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 2zqeA1 ALA 23 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 2zqeA1 LEU 24 H -0.00 0.65 -0.19 -0.55 8.37 8.28 2zqeA1 LEU 24 HA 0.00 0.03 0.41 -0.75 4.35 4.04 2zqeA1 LEU 24 HB2 -0.00 0.12 0.10 -0.04 1.64 1.81 2zqeA1 LEU 24 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.52 2zqeA1 LEU 24 HG -0.01 0.06 -0.02 -0.04 1.64 1.63 2zqeA1 LEU 24 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.70 2zqeA1 LEU 24 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2zqeA1 GLU 25 H -0.00 0.47 -0.18 -0.55 8.60 8.34 2zqeA1 GLU 25 HA 0.00 0.02 0.37 -0.75 4.29 3.93 2zqeA1 GLU 25 HB2 -0.00 0.10 0.16 -0.04 2.09 2.30 2zqeA1 GLU 25 HB3 -0.00 0.10 0.17 -0.04 1.99 2.21 2zqeA1 GLU 25 HG2 -0.00 -0.04 -0.00 -0.04 2.34 2.26 2zqeA1 GLU 25 HG3 0.00 -0.02 -0.09 -0.04 2.34 2.19 2zqeA1 GLU 26 H -0.00 0.59 -0.13 -0.55 8.60 8.52 2zqeA1 GLU 26 HA 0.00 0.01 0.41 -0.75 4.29 3.96 2zqeA1 GLU 26 HB2 0.00 0.07 0.13 -0.04 2.09 2.24 2zqeA1 GLU 26 HB3 0.00 -0.05 0.01 -0.04 1.99 1.92 2zqeA1 GLU 26 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 2zqeA1 GLU 26 HG3 -0.00 0.14 0.06 -0.04 2.34 2.50 2zqeA1 ALA 27 H 0.00 0.57 -0.18 -0.55 8.40 8.24 2zqeA1 ALA 27 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 2zqeA1 ALA 27 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2zqeA1 ARG 28 H 0.00 0.59 -0.12 -0.55 8.46 8.39 2zqeA1 ARG 28 HA 0.00 0.11 0.54 -0.75 4.34 4.24 2zqeA1 ARG 28 HB2 0.00 0.07 0.15 -0.04 1.90 2.08 2zqeA1 ARG 28 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 2zqeA1 ARG 28 HG2 0.01 0.09 0.06 -0.04 1.67 1.79 2zqeA1 ARG 28 HG3 0.01 -0.01 0.07 -0.04 1.67 1.70 2zqeA1 ARG 28 HD2 0.01 0.05 0.15 -0.04 3.22 3.38 2zqeA1 ARG 28 HD3 0.01 -0.12 0.03 -0.04 3.22 3.09 2zqeA1 ALA 29 H 0.00 0.50 -0.14 -0.55 8.40 8.21 2zqeA1 ALA 29 HA 0.00 0.00 0.44 -0.75 4.34 4.03 2zqeA1 ALA 29 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 2zqeA1 LEU 30 H 0.00 0.44 -0.28 -0.55 8.37 7.98 2zqeA1 LEU 30 HA 0.00 0.04 0.53 -0.75 4.35 4.17 2zqeA1 LEU 30 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 2zqeA1 LEU 30 HB3 0.00 0.04 0.09 -0.04 1.64 1.72 2zqeA1 LEU 30 HG 0.00 -0.01 0.03 -0.04 1.64 1.63 2zqeA1 LEU 30 HD13 0.00 -0.01 0.08 -0.04 0.93 0.96 2zqeA1 LEU 30 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 2zqeA1 GLY 31 H 0.00 0.30 -0.45 -0.55 8.43 7.74 2zqeA1 GLY 31 HA2 0.00 0.06 0.31 -0.51 4.01 3.88 2zqeA1 GLY 31 HA3 0.00 0.01 0.53 -0.51 4.01 4.04 2zqeA1 LEU 32 H 0.00 0.54 0.07 -0.55 8.37 8.44 2zqeA1 LEU 32 HA 0.00 0.04 0.61 -0.75 4.35 4.25 2zqeA1 LEU 32 HB2 0.01 0.02 0.03 -0.04 1.64 1.65 2zqeA1 LEU 32 HB3 0.01 -0.06 0.12 -0.04 1.64 1.66 2zqeA1 LEU 32 HG 0.00 0.07 0.02 -0.04 1.64 1.69 2zqeA1 LEU 32 HD13 0.00 -0.03 0.07 -0.04 0.93 0.94 2zqeA1 LEU 32 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2zqeA1 SER 33 H 0.01 0.08 0.22 -0.55 8.46 8.21 2zqeA1 SER 33 HA 0.01 0.26 0.70 -0.75 4.49 4.71 2zqeA1 SER 33 HB2 0.01 0.00 0.10 -0.04 3.95 4.01 2zqeA1 SER 33 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 2zqeA1 THR 34 H 0.01 0.12 0.10 -0.55 8.28 7.96 2zqeA1 THR 34 HA 0.02 0.40 1.06 -0.75 4.39 5.12 2zqeA1 THR 34 HB 0.01 -0.06 -0.02 -0.04 4.32 4.20 2zqeA1 THR 34 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2zqeA1 LEU 35 H 0.02 0.59 0.31 -0.55 8.37 8.74 2zqeA1 LEU 35 HA 0.01 0.20 0.77 -0.75 4.35 4.57 2zqeA1 LEU 35 HB2 0.01 0.05 -0.17 -0.04 1.64 1.48 2zqeA1 LEU 35 HB3 0.01 -0.03 0.00 -0.04 1.64 1.59 2zqeA1 LEU 35 HG 0.00 -0.03 -0.43 -0.04 1.64 1.14 2zqeA1 LEU 35 HD13 0.00 0.03 -0.11 -0.04 0.93 0.80 2zqeA1 LEU 35 HD23 0.00 -0.00 -0.25 -0.04 0.89 0.60 2zqeA1 ARG 36 H -0.00 0.80 0.30 -0.55 8.46 9.01 2zqeA1 ARG 36 HA -0.00 0.19 1.02 -0.75 4.34 4.79 2zqeA1 ARG 36 HB2 -0.01 0.10 0.14 -0.04 1.90 2.09 2zqeA1 ARG 36 HB3 -0.02 -0.07 -0.06 -0.04 1.80 1.60 2zqeA1 ARG 36 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.52 2zqeA1 ARG 36 HG3 0.00 -0.04 -0.19 -0.04 1.67 1.40 2zqeA1 ARG 36 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.09 2zqeA1 ARG 36 HD3 -0.00 0.15 -0.13 -0.04 3.22 3.19 2zqeA1 LEU 37 H -0.02 0.78 0.30 -0.55 8.37 8.88 2zqeA1 LEU 37 HA -0.01 0.16 0.98 -0.75 4.35 4.73 2zqeA1 LEU 37 HB2 0.05 -0.08 0.24 -0.04 1.64 1.82 2zqeA1 LEU 37 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 2zqeA1 LEU 37 HG 0.01 0.10 -0.18 -0.04 1.64 1.53 2zqeA1 LEU 37 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.79 2zqeA1 LEU 37 HD23 0.00 0.02 -0.15 -0.04 0.89 0.72 2zqeA1 LEU 38 H -0.05 0.63 0.21 -0.55 8.37 8.62 2zqeA1 LEU 38 HA -0.21 0.18 0.89 -0.75 4.35 4.45 2zqeA1 LEU 38 HB2 -0.06 0.05 0.02 -0.04 1.64 1.61 2zqeA1 LEU 38 HB3 -0.04 0.05 0.19 -0.04 1.64 1.79 2zqeA1 LEU 38 HG -0.03 -0.13 -0.06 -0.04 1.64 1.38 2zqeA1 LEU 38 HD13 -0.07 0.03 -0.01 -0.04 0.93 0.84 2zqeA1 LEU 38 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2zqeA1 HIS 39 H -0.69 0.54 0.31 -0.55 8.41 8.02 2zqeA1 HIS 39 HA -0.00 0.06 0.84 -0.75 4.63 4.78 2zqeA1 HIS 39 HB2 -0.01 -0.12 -0.05 -0.04 3.26 3.05 2zqeA1 HIS 39 HB3 -0.01 -0.01 -0.14 -0.04 3.20 3.00 2zqeA1 HIS 39 HD2 -0.03 -0.02 -0.11 -0.04 6.97 6.76 2zqeA1 HIS 39 HE1 0.01 0.34 -0.15 -0.04 7.75 7.91 2zqeA1 GLY 40 H -0.10 0.47 0.26 -0.55 8.43 8.51 2zqeA1 GLY 40 HA2 0.03 0.02 0.40 -0.51 4.01 3.94 2zqeA1 GLY 40 HA3 0.06 0.04 0.43 -0.51 4.01 4.03 2zqeA1 LYS 41 H 0.05 0.07 0.10 -0.55 8.42 8.09 2zqeA1 LYS 41 HA 0.11 0.25 0.72 -0.75 4.32 4.64 2zqeA1 LYS 41 HB2 0.04 -0.07 0.20 -0.04 1.87 2.00 2zqeA1 LYS 41 HB3 0.05 0.10 0.05 -0.04 1.79 1.95 2zqeA1 LYS 41 HG2 0.11 0.08 -0.30 -0.04 1.46 1.31 2zqeA1 LYS 41 HG3 0.07 -0.09 -0.17 -0.04 1.46 1.22 2zqeA1 LYS 41 HD2 0.02 0.01 0.01 -0.04 1.69 1.70 2zqeA1 LYS 41 HD3 0.02 0.05 -0.02 -0.04 1.68 1.70 2zqeA1 LYS 41 HE2 0.06 -0.13 0.00 -0.04 2.99 2.88 2zqeA1 LYS 41 HE3 0.05 0.06 -0.01 -0.04 2.99 3.04 2zqeA1 GLY 42 H 0.03 0.12 0.15 -0.55 8.43 8.18 2zqeA1 GLY 42 HA2 0.02 0.09 0.37 -0.51 4.01 3.97 2zqeA1 GLY 42 HA3 0.02 -0.01 0.41 -0.51 4.01 3.92 2zqeA1 THR 43 H 0.01 0.10 0.25 -0.55 8.28 8.10 2zqeA1 THR 43 HA 0.01 0.19 0.59 -0.75 4.39 4.42 2zqeA1 THR 43 HB 0.00 0.07 0.16 -0.04 4.32 4.52 2zqeA1 THR 43 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 2zqeA1 GLY 44 H 0.02 0.51 -0.14 -0.55 8.43 8.28 2zqeA1 GLY 44 HA2 0.01 0.11 0.33 -0.51 4.01 3.95 2zqeA1 GLY 44 HA3 0.01 0.17 0.47 -0.51 4.01 4.15 2zqeA1 ALA 45 H -0.01 0.04 -0.40 -0.55 8.40 7.48 2zqeA1 ALA 45 HA -0.03 0.13 0.30 -0.75 4.34 3.98 2zqeA1 ALA 45 HB3 -0.02 0.01 0.06 -0.04 1.41 1.43 2zqeA1 LEU 46 H -0.04 0.09 -0.15 -0.55 8.37 7.73 2zqeA1 LEU 46 HA -0.08 0.05 0.52 -0.75 4.35 4.09 2zqeA1 LEU 46 HB2 -0.04 0.10 0.03 -0.04 1.64 1.69 2zqeA1 LEU 46 HB3 -0.05 0.03 -0.05 -0.04 1.64 1.54 2zqeA1 LEU 46 HG -0.00 -0.11 0.03 -0.04 1.64 1.52 2zqeA1 LEU 46 HD13 0.04 0.09 0.03 -0.04 0.93 1.05 2zqeA1 LEU 46 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.68 2zqeA1 ARG 47 H -0.22 0.12 -0.21 -0.55 8.46 7.60 2zqeA1 ARG 47 HA -0.86 0.04 0.31 -0.75 4.34 3.07 2zqeA1 ARG 47 HB2 -0.23 0.14 0.12 -0.04 1.90 1.90 2zqeA1 ARG 47 HB3 -0.10 0.03 0.15 -0.04 1.80 1.84 2zqeA1 ARG 47 HG2 -0.08 -0.03 -0.25 -0.04 1.67 1.27 2zqeA1 ARG 47 HG3 -0.07 -0.02 -0.02 -0.04 1.67 1.52 2zqeA1 ARG 47 HD2 0.14 0.34 0.12 -0.04 3.22 3.77 2zqeA1 ARG 47 HD3 0.06 -0.05 0.02 -0.04 3.22 3.21 2zqeA1 GLN 48 H -0.10 0.61 -0.12 -0.55 8.47 8.32 2zqeA1 GLN 48 HA -0.06 0.04 0.36 -0.75 4.36 3.95 2zqeA1 GLN 48 HB2 -0.03 0.04 0.09 -0.04 2.15 2.20 2zqeA1 GLN 48 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 2zqeA1 GLN 48 HG2 -0.02 -0.01 -0.15 -0.04 2.40 2.18 2zqeA1 GLN 48 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 2zqeA1 GLN 48 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2zqeA1 GLN 48 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 2zqeA1 ALA 49 H -0.09 0.48 -0.14 -0.55 8.40 8.10 2zqeA1 ALA 49 HA -0.05 0.03 0.40 -0.75 4.34 3.96 2zqeA1 ALA 49 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.43 2zqeA1 ILE 50 H -0.14 0.68 -0.11 -0.55 8.25 8.14 2zqeA1 ILE 50 HA -0.11 -0.00 0.43 -0.75 4.18 3.74 2zqeA1 ILE 50 HB -0.21 0.11 0.10 -0.04 1.89 1.85 2zqeA1 ILE 50 HG12 -0.05 -0.03 -0.08 -0.04 1.49 1.29 2zqeA1 ILE 50 HG13 -0.09 -0.02 0.02 -0.04 1.21 1.07 2zqeA1 ILE 50 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.61 2zqeA1 ILE 50 HD13 -0.02 -0.03 -0.17 -0.04 0.88 0.62 2zqeA1 ARG 51 H -0.18 0.66 -0.08 -0.55 8.46 8.30 2zqeA1 ARG 51 HA -0.68 0.01 0.33 -0.75 4.34 3.24 2zqeA1 ARG 51 HB2 -0.06 0.09 0.14 -0.04 1.90 2.03 2zqeA1 ARG 51 HB3 0.04 -0.03 -0.02 -0.04 1.80 1.75 2zqeA1 ARG 51 HG2 0.02 -0.05 -0.05 -0.04 1.67 1.55 2zqeA1 ARG 51 HG3 -0.12 0.05 0.04 -0.04 1.67 1.60 2zqeA1 ARG 51 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.08 2zqeA1 ARG 51 HD3 -0.02 0.01 -0.13 -0.04 3.22 3.03 2zqeA1 GLU 52 H -0.09 0.49 -0.22 -0.55 8.60 8.23 2zqeA1 GLU 52 HA -0.01 0.03 0.40 -0.75 4.29 3.96 2zqeA1 GLU 52 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 2zqeA1 GLU 52 HB3 -0.04 0.06 0.13 -0.04 1.99 2.09 2zqeA1 GLU 52 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2zqeA1 GLU 52 HG3 -0.01 0.01 -0.13 -0.04 2.34 2.16 2zqeA1 ALA 53 H -0.10 0.52 -0.11 -0.55 8.40 8.17 2zqeA1 ALA 53 HA -0.05 -0.00 0.44 -0.75 4.34 3.98 2zqeA1 ALA 53 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 2zqeA1 LEU 54 H -0.23 0.56 -0.24 -0.55 8.37 7.91 2zqeA1 LEU 54 HA -0.09 -0.02 0.33 -0.75 4.35 3.81 2zqeA1 LEU 54 HB2 -0.94 0.12 0.08 -0.04 1.64 0.86 2zqeA1 LEU 54 HB3 -0.31 -0.02 -0.08 -0.04 1.64 1.18 2zqeA1 LEU 54 HG -0.27 0.18 -0.03 -0.04 1.64 1.48 2zqeA1 LEU 54 HD13 -0.44 -0.03 -0.17 -0.04 0.93 0.24 2zqeA1 LEU 54 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.64 2zqeA1 ARG 55 H -0.06 0.45 -0.15 -0.55 8.46 8.15 2zqeA1 ARG 55 HA 0.22 0.03 0.42 -0.75 4.34 4.26 2zqeA1 ARG 55 HB2 0.05 0.15 0.13 -0.04 1.90 2.19 2zqeA1 ARG 55 HB3 0.09 -0.06 0.03 -0.04 1.80 1.81 2zqeA1 ARG 55 HG2 0.36 -0.03 0.03 -0.04 1.67 1.98 2zqeA1 ARG 55 HG3 0.21 0.26 0.05 -0.04 1.67 2.15 2zqeA1 ARG 55 HD2 0.08 -0.04 -0.01 -0.04 3.22 3.21 2zqeA1 ARG 55 HD3 0.09 -0.02 -0.00 -0.04 3.22 3.25 2zqeA1 ARG 56 H 0.00 0.33 -0.47 -0.55 8.46 7.77 2zqeA1 ARG 56 HA 0.02 0.09 0.50 -0.75 4.34 4.19 2zqeA1 ARG 56 HB2 -0.01 0.11 0.08 -0.04 1.90 2.04 2zqeA1 ARG 56 HB3 0.00 -0.10 0.12 -0.04 1.80 1.78 2zqeA1 ARG 56 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.56 2zqeA1 ARG 56 HG3 0.01 0.06 -0.04 -0.04 1.67 1.66 2zqeA1 ARG 56 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.06 2zqeA1 ARG 56 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 2zqeA1 ASP 57 H 0.01 0.43 -0.38 -0.55 8.40 7.91 2zqeA1 ASP 57 HA 0.00 0.02 0.56 -0.75 4.63 4.46 2zqeA1 ASP 57 HB2 -0.02 0.18 0.05 -0.04 2.71 2.88 2zqeA1 ASP 57 HB3 0.00 0.03 0.15 -0.04 2.70 2.85 2zqeA1 LYS 58 H 0.01 0.15 0.21 -0.55 8.42 8.24 2zqeA1 LYS 58 HA 0.02 0.21 0.38 -0.75 4.32 4.17 2zqeA1 LYS 58 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 2zqeA1 LYS 58 HB3 0.01 0.01 0.13 -0.04 1.79 1.90 2zqeA1 LYS 58 HG2 0.01 0.04 0.02 -0.04 1.46 1.50 2zqeA1 LYS 58 HG3 0.01 0.08 0.06 -0.04 1.46 1.57 2zqeA1 LYS 58 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 2zqeA1 LYS 58 HD3 0.01 -0.01 0.03 -0.04 1.68 1.66 2zqeA1 LYS 58 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 2zqeA1 LYS 58 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2zqeA1 ARG 59 H 0.01 -0.01 -0.46 -0.55 8.46 7.45 2zqeA1 ARG 59 HA 0.01 0.18 0.68 -0.75 4.34 4.46 2zqeA1 ARG 59 HB2 0.01 -0.04 -0.06 -0.04 1.90 1.77 2zqeA1 ARG 59 HB3 0.01 0.03 0.05 -0.04 1.80 1.85 2zqeA1 ARG 59 HG2 0.01 0.07 -0.03 -0.04 1.67 1.68 2zqeA1 ARG 59 HG3 0.01 -0.09 -0.09 -0.04 1.67 1.45 2zqeA1 ARG 59 HD2 0.00 0.04 -0.20 -0.04 3.22 3.02 2zqeA1 ARG 59 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.11 2zqeA1 VAL 60 H 0.03 0.49 -0.23 -0.55 8.24 7.98 2zqeA1 VAL 60 HA 0.04 0.08 0.73 -0.75 4.13 4.23 2zqeA1 VAL 60 HB 0.07 0.29 0.11 -0.04 2.12 2.55 2zqeA1 VAL 60 HG13 0.18 -0.02 -0.31 -0.04 0.97 0.78 2zqeA1 VAL 60 HG23 0.02 -0.07 -0.11 -0.04 0.95 0.75 2zqeA1 GLU 61 H 0.04 0.56 0.32 -0.55 8.60 8.98 2zqeA1 GLU 61 HA 0.02 0.12 0.76 -0.75 4.29 4.44 2zqeA1 GLU 61 HB2 0.02 0.00 -0.18 -0.04 2.09 1.88 2zqeA1 GLU 61 HB3 0.02 0.03 -0.07 -0.04 1.99 1.92 2zqeA1 GLU 61 HG2 0.00 -0.05 -0.23 -0.04 2.34 2.03 2zqeA1 GLU 61 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 2zqeA1 SER 62 H 0.05 0.42 0.30 -0.55 8.46 8.69 2zqeA1 SER 62 HA -0.02 0.14 0.45 -0.75 4.49 4.32 2zqeA1 SER 62 HB2 -0.10 -0.01 0.13 -0.04 3.95 3.93 2zqeA1 SER 62 HB3 -0.04 0.12 -0.11 -0.04 3.93 3.87 2zqeA1 PHE 63 H -0.40 0.31 0.21 -0.55 8.34 7.91 2zqeA1 PHE 63 HA -0.00 0.30 0.69 -0.75 4.62 4.86 2zqeA1 PHE 63 HB2 0.00 -0.03 -0.03 -0.04 3.15 3.04 2zqeA1 PHE 63 HB3 0.00 0.05 -0.12 -0.04 3.06 2.95 2zqeA1 PHE 63 HD2 -0.01 0.01 -0.34 -0.04 7.28 6.90 2zqeA1 PHE 63 HE2 -0.01 -0.00 -0.14 -0.04 7.38 7.19 2zqeA1 PHE 63 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 2zqeA1 ALA 64 H 0.18 0.52 0.28 -0.55 8.40 8.83 2zqeA1 ALA 64 HA 0.01 0.03 0.56 -0.75 4.34 4.20 2zqeA1 ALA 64 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.34 2zqeA1 ASP 65 H -0.02 0.08 0.13 -0.55 8.40 8.04 2zqeA1 ASP 65 HA 0.02 0.18 0.73 -0.75 4.63 4.82 2zqeA1 ASP 65 HB2 -0.09 -0.05 0.02 -0.04 2.71 2.55 2zqeA1 ASP 65 HB3 -0.03 0.10 -0.18 -0.04 2.70 2.55 2zqeA1 ALA 66 H 0.02 0.61 0.26 -0.55 8.40 8.75 2zqeA1 ALA 66 HA 0.02 0.09 0.50 -0.75 4.34 4.19 2zqeA1 ALA 66 HB3 0.01 -0.03 -0.04 -0.04 1.41 1.31 2zqeA1 PRO 67 HA 0.05 0.14 0.50 -0.51 4.44 4.62 2zqeA1 PRO 67 HB2 0.02 0.13 -0.02 -0.04 2.28 2.37 2zqeA1 PRO 67 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2zqeA1 PRO 67 HG2 0.01 -0.01 -0.05 -0.04 2.03 1.94 2zqeA1 PRO 67 HG3 0.01 0.07 0.02 -0.04 2.03 2.10 2zqeA1 PRO 67 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 2zqeA1 PRO 67 HD3 0.02 0.21 0.14 -0.04 3.65 3.97 2zqeA1 PRO 68 HA 0.02 -0.09 0.54 -0.51 4.44 4.40 2zqeA1 PRO 68 HB2 0.01 0.07 -0.00 -0.04 2.28 2.32 2zqeA1 PRO 68 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2zqeA1 PRO 68 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 2zqeA1 PRO 68 HG3 0.02 0.06 0.10 -0.04 2.03 2.16 2zqeA1 PRO 68 HD2 0.03 0.14 0.22 -0.04 3.68 4.02 2zqeA1 PRO 68 HD3 0.05 0.15 0.17 -0.04 3.65 3.98 2zqeA1 GLY 69 H 0.01 0.04 0.16 -0.55 8.43 8.09 2zqeA1 GLY 69 HA2 0.00 0.01 0.35 -0.51 4.01 3.87 2zqeA1 GLY 69 HA3 0.01 0.23 0.68 -0.51 4.01 4.42 2zqeA1 GLU 70 H 0.01 0.46 -0.28 -0.55 8.60 8.24 2zqeA1 GLU 70 HA 0.00 0.22 0.75 -0.75 4.29 4.51 2zqeA1 GLU 70 HB2 0.01 0.06 -0.01 -0.04 2.09 2.11 2zqeA1 GLU 70 HB3 0.00 -0.01 0.17 -0.04 1.99 2.11 2zqeA1 GLU 70 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 2zqeA1 GLU 70 HG3 0.01 -0.01 -0.39 -0.04 2.34 1.90 2zqeA1 GLY 71 H 0.01 -0.03 -0.07 -0.55 8.43 7.79 2zqeA1 GLY 71 HA2 -0.00 -0.01 0.22 -0.51 4.01 3.71 2zqeA1 GLY 71 HA3 -0.01 0.25 0.73 -0.51 4.01 4.48 2zqeA1 GLY 72 H 0.03 0.33 -0.30 -0.55 8.43 7.95 2zqeA1 GLY 72 HA2 0.10 0.32 -0.01 -0.51 4.01 3.91 2zqeA1 GLY 72 HA3 0.08 -0.09 0.32 -0.51 4.01 3.81 2zqeA1 HIS 73 H 0.22 0.10 0.17 -0.55 8.41 8.35 2zqeA1 HIS 73 HA 0.08 0.14 0.40 -0.75 4.63 4.49 2zqeA1 HIS 73 HB2 0.04 -0.03 0.10 -0.04 3.26 3.33 2zqeA1 HIS 73 HB3 0.07 0.01 0.14 -0.04 3.20 3.38 2zqeA1 HIS 73 HD2 0.03 -0.03 -0.06 -0.04 6.97 6.87 2zqeA1 HIS 73 HE1 0.03 0.02 0.01 -0.04 7.75 7.76 2zqeA1 GLY 74 H 0.08 0.41 -0.44 -0.55 8.43 7.94 2zqeA1 GLY 74 HA2 0.12 0.23 0.45 -0.51 4.01 4.29 2zqeA1 GLY 74 HA3 0.01 -0.06 0.24 -0.51 4.01 3.69 2zqeA1 VAL 75 H -0.04 0.54 -0.21 -0.55 8.24 7.98 2zqeA1 VAL 75 HA -0.42 0.27 1.04 -0.75 4.13 4.27 2zqeA1 VAL 75 HB -0.05 0.01 0.05 -0.04 2.12 2.09 2zqeA1 VAL 75 HG13 -0.06 -0.00 -0.30 -0.04 0.97 0.57 2zqeA1 VAL 75 HG23 -0.09 -0.03 -0.16 -0.04 0.95 0.64 2zqeA1 THR 76 H -0.15 0.54 0.27 -0.55 8.28 8.39 2zqeA1 THR 76 HA 0.09 0.21 0.94 -0.75 4.39 4.88 2zqeA1 THR 76 HB 0.11 -0.04 0.11 -0.04 4.32 4.46 2zqeA1 THR 76 HG23 0.08 0.01 -0.26 -0.04 1.22 1.00 2zqeA1 VAL 77 H 0.07 0.80 0.25 -0.55 8.24 8.80 2zqeA1 VAL 77 HA 0.03 0.14 0.86 -0.75 4.13 4.41 2zqeA1 VAL 77 HB 0.04 0.03 0.05 -0.04 2.12 2.20 2zqeA1 VAL 77 HG13 0.02 0.00 -0.19 -0.04 0.97 0.76 2zqeA1 VAL 77 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.79 2zqeA1 VAL 78 H 0.04 0.74 0.36 -0.55 8.24 8.83 2zqeA1 VAL 78 HA 0.13 0.18 0.94 -0.75 4.13 4.63 2zqeA1 VAL 78 HB 0.03 -0.03 0.14 -0.04 2.12 2.22 2zqeA1 VAL 78 HG13 0.06 0.01 -0.21 -0.04 0.97 0.79 2zqeA1 VAL 78 HG23 0.03 0.00 -0.15 -0.04 0.95 0.79 2zqeA1 ALA 79 H 0.07 0.64 0.34 -0.55 8.40 8.90 2zqeA1 ALA 79 HA 0.03 0.23 1.01 -0.75 4.34 4.86 2zqeA1 ALA 79 HB3 0.02 -0.03 0.11 -0.04 1.41 1.47 2zqeA1 LEU 80 H 0.02 0.68 0.19 -0.55 8.37 8.71 2zqeA1 LEU 80 HA 0.03 0.06 0.63 -0.75 4.35 4.32 2zqeA1 LEU 80 HB2 0.01 0.08 -0.06 -0.04 1.64 1.63 2zqeA1 LEU 80 HB3 0.01 0.14 0.01 -0.04 1.64 1.77 2zqeA1 LEU 80 HG 0.02 -0.07 -0.34 -0.04 1.64 1.21 2zqeA1 LEU 80 HD13 0.01 -0.05 -0.46 -0.04 0.93 0.39 2zqeA1 LEU 80 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 2zqeA1 ARG 81 H 0.02 0.50 0.17 -0.55 8.46 8.60 2zqeA1 ARG 81 HA 0.01 0.05 0.68 -0.75 4.34 4.32 2zqeA1 ARG 81 HB2 0.01 0.03 0.01 -0.04 1.90 1.92 2zqeA1 ARG 81 HB3 0.01 0.06 -0.02 -0.04 1.80 1.80 2zqeA1 ARG 81 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.59 2zqeA1 ARG 81 HG3 0.02 -0.09 -0.21 -0.04 1.67 1.34 2zqeA1 ARG 81 HD2 0.02 0.11 -0.22 -0.04 3.22 3.09 2zqeA1 ARG 81 HD3 0.01 0.19 -0.07 -0.04 3.22 3.31 2zqeA1 PRO 82 HA 0.01 0.21 0.32 -0.51 4.44 4.46 2zqeA1 PRO 82 HB2 0.00 -0.00 0.06 -0.04 2.28 2.30 2zqeA1 PRO 82 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2zqeA1 PRO 82 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 2zqeA1 PRO 82 HG3 0.00 0.00 0.06 -0.04 2.03 2.06 2zqeA1 PRO 82 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 2zqeA1 PRO 82 HD3 0.01 0.20 0.18 -0.04 3.65 4.00