============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 5 1.000 26.233 15.632 21.242 -99.200 -91.000 TYR 13 0.840 35.524 14.211 16.869 -99.200 -91.000 TYR 24 0.840 23.517 13.894 15.342 -99.200 -91.000 PHE 53 1.000 16.606 18.441 8.783 -99.200 -91.000 PHE 54 1.000 24.485 18.948 13.323 -99.200 -91.000 PHE 60 1.000 22.465 12.362 0.941 -99.200 -91.000 TYR 66 0.840 30.130 19.700 8.323 -99.200 -91.000 PHE 67 1.000 37.154 19.326 14.095 -99.200 -91.000 HIS 94 0.900 14.975 23.177 7.462 -99.200 -91.000 TYR 103 0.840 23.894 29.461 -4.277 -99.200 -91.000 HIS 131 0.900 21.514 38.431 27.625 -99.200 -91.000 HIS 143 0.900 37.756 41.839 19.905 -99.200 -91.000 TYR 169 0.840 28.014 52.217 12.809 -99.200 -91.000 TYR 174 0.840 34.772 43.580 31.230 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zcwA1 GLU 5 HA 0.01 -0.09 0.22 -0.75 4.29 3.67 2zcwA1 GLU 5 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 2zcwA1 GLU 5 HB3 0.01 -0.04 0.05 -0.04 1.99 1.96 2zcwA1 GLU 5 HG2 0.00 0.00 0.02 -0.04 2.34 2.33 2zcwA1 GLU 5 HG3 0.02 0.02 -0.15 -0.04 2.34 2.18 2zcwA1 THR 6 H 0.01 0.15 0.17 -0.55 8.28 8.07 2zcwA1 THR 6 HA 0.04 0.29 1.03 -0.75 4.39 4.99 2zcwA1 THR 6 HB 0.00 -0.10 0.02 -0.04 4.32 4.21 2zcwA1 THR 6 HG23 0.01 0.05 -0.07 -0.04 1.22 1.17 2zcwA1 VAL 7 H 0.05 0.72 0.34 -0.55 8.24 8.80 2zcwA1 VAL 7 HA -0.05 0.15 0.95 -0.75 4.13 4.43 2zcwA1 VAL 7 HB 0.12 -0.05 -0.04 -0.04 2.12 2.11 2zcwA1 VAL 7 HG13 -0.27 0.02 -0.04 -0.04 0.97 0.64 2zcwA1 VAL 7 HG23 0.08 0.01 -0.22 -0.04 0.95 0.78 2zcwA1 SER 8 H -0.21 0.19 0.21 -0.55 8.46 8.12 2zcwA1 SER 8 HA -0.01 0.25 1.20 -0.75 4.49 5.17 2zcwA1 SER 8 HB2 -0.10 -0.04 0.06 -0.04 3.95 3.83 2zcwA1 SER 8 HB3 -0.04 0.06 0.08 -0.04 3.93 3.99 2zcwA1 PHE 9 H 0.10 0.74 0.39 -0.55 8.34 9.01 2zcwA1 PHE 9 HA -0.02 0.13 0.80 -0.75 4.62 4.77 2zcwA1 PHE 9 HB2 -0.05 -0.05 -0.02 -0.04 3.15 2.99 2zcwA1 PHE 9 HB3 -0.04 0.06 -0.03 -0.04 3.06 3.02 2zcwA1 PHE 9 HD2 -0.05 -0.06 -0.21 -0.04 7.28 6.92 2zcwA1 PHE 9 HE2 -0.11 0.01 -0.11 -0.04 7.38 7.14 2zcwA1 PHE 9 HZ -0.01 0.03 -0.04 -0.04 7.32 7.25 2zcwA1 LYS 10 H 0.12 0.16 0.15 -0.55 8.42 8.29 2zcwA1 LYS 10 HA 0.04 0.07 0.80 -0.75 4.32 4.48 2zcwA1 LYS 10 HB2 0.04 0.01 0.07 -0.04 1.87 1.94 2zcwA1 LYS 10 HB3 0.02 0.06 0.05 -0.04 1.79 1.88 2zcwA1 LYS 10 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.35 2zcwA1 LYS 10 HG3 0.01 0.03 0.00 -0.04 1.46 1.46 2zcwA1 LYS 10 HD2 0.00 0.00 0.04 -0.04 1.69 1.70 2zcwA1 LYS 10 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2zcwA1 LYS 10 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2zcwA1 LYS 10 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 2zcwA1 ALA 11 H 0.01 0.04 0.02 -0.55 8.40 7.92 2zcwA1 ALA 11 HA -0.01 0.19 -0.06 -0.75 4.34 3.71 2zcwA1 ALA 11 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.30 2zcwA1 GLY 12 H -0.03 0.90 0.28 -0.55 8.43 9.03 2zcwA1 GLY 12 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.77 2zcwA1 GLY 12 HA3 -0.01 0.11 0.71 -0.51 4.01 4.30 2zcwA1 ASP 13 H 0.02 0.60 -0.09 -0.55 8.40 8.38 2zcwA1 ASP 13 HA 0.03 0.05 0.55 -0.75 4.63 4.50 2zcwA1 ASP 13 HB2 0.17 -0.00 0.12 -0.04 2.71 2.95 2zcwA1 ASP 13 HB3 0.23 0.08 -0.01 -0.04 2.70 2.96 2zcwA1 VAL 14 H -0.01 0.13 0.20 -0.55 8.24 8.01 2zcwA1 VAL 14 HA -0.15 0.06 0.64 -0.75 4.13 3.92 2zcwA1 VAL 14 HB -0.13 -0.02 0.11 -0.04 2.12 2.05 2zcwA1 VAL 14 HG13 -0.66 -0.01 -0.20 -0.04 0.97 0.07 2zcwA1 VAL 14 HG23 -0.05 0.01 0.04 -0.04 0.95 0.91 2zcwA1 ILE 15 H -0.24 0.81 0.46 -0.55 8.25 8.72 2zcwA1 ILE 15 HA -0.55 0.15 0.75 -0.75 4.18 3.77 2zcwA1 ILE 15 HB -0.21 -0.03 -0.00 -0.04 1.89 1.60 2zcwA1 ILE 15 HG12 -1.61 0.00 -0.22 -0.04 1.49 -0.37 2zcwA1 ILE 15 HG13 -0.50 0.08 -0.15 -0.04 1.21 0.60 2zcwA1 ILE 15 HG23 -0.45 -0.01 -0.17 -0.04 0.93 0.26 2zcwA1 ILE 15 HD13 -0.35 -0.03 -0.27 -0.04 0.88 0.19 2zcwA1 LEU 16 H -0.13 0.25 0.32 -0.55 8.37 8.27 2zcwA1 LEU 16 HA 0.06 0.19 0.79 -0.75 4.35 4.64 2zcwA1 LEU 16 HB2 0.12 -0.14 0.01 -0.04 1.64 1.59 2zcwA1 LEU 16 HB3 0.03 0.12 0.02 -0.04 1.64 1.76 2zcwA1 LEU 16 HG 0.29 -0.07 -0.43 -0.04 1.64 1.39 2zcwA1 LEU 16 HD13 0.34 -0.00 -0.07 -0.04 0.93 1.16 2zcwA1 LEU 16 HD23 0.20 0.09 0.08 -0.04 0.89 1.22 2zcwA1 TYR 17 H 0.14 0.20 0.15 -0.55 8.29 8.23 2zcwA1 TYR 17 HA -0.57 0.12 0.90 -0.75 4.56 4.25 2zcwA1 TYR 17 HB2 -0.13 0.00 0.03 -0.04 3.06 2.91 2zcwA1 TYR 17 HB3 -0.28 0.09 0.06 -0.04 2.98 2.80 2zcwA1 TYR 17 HD2 0.05 0.00 -0.04 -0.04 7.15 7.12 2zcwA1 TYR 17 HE2 0.11 0.02 -0.09 -0.04 6.85 6.86 2zcwA1 PRO 18 HA -0.25 0.06 0.40 -0.51 4.44 4.14 2zcwA1 PRO 18 HB2 -0.17 -0.02 -0.06 -0.04 2.28 1.99 2zcwA1 PRO 18 HB3 -0.13 0.01 -0.09 -0.04 2.02 1.77 2zcwA1 PRO 18 HG2 -0.38 0.01 -0.09 -0.04 2.03 1.53 2zcwA1 PRO 18 HG3 -0.37 -0.06 -0.61 -0.04 2.03 0.95 2zcwA1 PRO 18 HD2 -0.91 0.07 0.13 -0.04 3.68 2.93 2zcwA1 PRO 18 HD3 -1.99 0.07 0.14 -0.04 3.65 1.83 2zcwA1 GLY 19 H -0.12 0.67 0.39 -0.55 8.43 8.83 2zcwA1 GLY 19 HA2 -0.05 -0.04 0.31 -0.51 4.01 3.72 2zcwA1 GLY 19 HA3 -0.06 0.22 0.85 -0.51 4.01 4.51 2zcwA1 VAL 20 H -0.03 0.12 0.12 -0.55 8.24 7.89 2zcwA1 VAL 20 HA -0.03 0.07 0.52 -0.75 4.13 3.94 2zcwA1 VAL 20 HB -0.02 -0.04 0.11 -0.04 2.12 2.13 2zcwA1 VAL 20 HG13 -0.01 0.07 -0.13 -0.04 0.97 0.86 2zcwA1 VAL 20 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.90 2zcwA1 PRO 21 HA -0.03 -0.05 0.37 -0.51 4.44 4.23 2zcwA1 PRO 21 HB2 -0.03 0.07 -0.00 -0.04 2.28 2.27 2zcwA1 PRO 21 HB3 -0.04 -0.03 0.04 -0.04 2.02 1.96 2zcwA1 PRO 21 HG2 -0.02 0.10 -0.20 -0.04 2.03 1.87 2zcwA1 PRO 21 HG3 -0.05 -0.05 0.00 -0.04 2.03 1.90 2zcwA1 PRO 21 HD2 -0.02 0.08 -0.08 -0.04 3.68 3.62 2zcwA1 PRO 21 HD3 -0.03 0.05 0.28 -0.04 3.65 3.91 2zcwA1 GLY 22 H -0.01 0.02 0.18 -0.55 8.43 8.07 2zcwA1 GLY 22 HA2 -0.02 0.16 0.51 -0.51 4.01 4.16 2zcwA1 GLY 22 HA3 -0.01 -0.04 0.36 -0.51 4.01 3.81 2zcwA1 PRO 23 HA -0.02 0.18 0.43 -0.51 4.44 4.51 2zcwA1 PRO 23 HB2 -0.02 0.03 0.05 -0.04 2.28 2.30 2zcwA1 PRO 23 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2zcwA1 PRO 23 HG2 -0.01 0.00 0.04 -0.04 2.03 2.02 2zcwA1 PRO 23 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2zcwA1 PRO 23 HD2 -0.01 0.04 0.23 -0.04 3.68 3.89 2zcwA1 PRO 23 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 2zcwA1 ARG 24 H -0.01 -0.01 -0.39 -0.55 8.46 7.50 2zcwA1 ARG 24 HA -0.03 0.28 0.90 -0.75 4.34 4.73 2zcwA1 ARG 24 HB2 -0.00 -0.05 -0.01 -0.04 1.90 1.80 2zcwA1 ARG 24 HB3 -0.01 0.01 0.12 -0.04 1.80 1.88 2zcwA1 ARG 24 HG2 -0.02 0.09 -0.10 -0.04 1.67 1.60 2zcwA1 ARG 24 HG3 -0.01 -0.08 -0.22 -0.04 1.67 1.31 2zcwA1 ARG 24 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2zcwA1 ARG 24 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2zcwA1 ASP 25 H -0.03 0.37 -0.26 -0.55 8.40 7.94 2zcwA1 ASP 25 HA -0.01 -0.00 0.46 -0.75 4.63 4.32 2zcwA1 ASP 25 HB2 -0.04 0.21 0.09 -0.04 2.71 2.93 2zcwA1 ASP 25 HB3 -0.03 0.03 -0.01 -0.04 2.70 2.65 2zcwA1 ARG 26 H -0.11 0.11 0.19 -0.55 8.46 8.10 2zcwA1 ARG 26 HA -0.20 0.24 0.92 -0.75 4.34 4.55 2zcwA1 ARG 26 HB2 -0.46 -0.09 0.03 -0.04 1.90 1.34 2zcwA1 ARG 26 HB3 -0.37 0.11 0.11 -0.04 1.80 1.61 2zcwA1 ARG 26 HG2 -0.10 0.12 -0.30 -0.04 1.67 1.35 2zcwA1 ARG 26 HG3 -0.11 -0.06 -0.06 -0.04 1.67 1.39 2zcwA1 ARG 26 HD2 -0.13 0.33 -0.02 -0.04 3.22 3.36 2zcwA1 ARG 26 HD3 -0.12 0.07 -0.13 -0.04 3.22 3.00 2zcwA1 ALA 27 H -0.27 0.19 0.11 -0.55 8.40 7.88 2zcwA1 ALA 27 HA -0.25 0.08 0.65 -0.75 4.34 4.07 2zcwA1 ALA 27 HB3 -0.12 -0.00 -0.08 -0.04 1.41 1.16 2zcwA1 TYR 28 H -0.35 0.60 0.31 -0.55 8.29 8.30 2zcwA1 TYR 28 HA -0.17 0.30 1.00 -0.75 4.56 4.94 2zcwA1 TYR 28 HB2 -1.32 -0.08 -0.12 -0.04 3.06 1.49 2zcwA1 TYR 28 HB3 -0.26 -0.01 -0.18 -0.04 2.98 2.49 2zcwA1 TYR 28 HD2 -0.29 -0.06 -0.31 -0.04 7.15 6.45 2zcwA1 TYR 28 HE2 0.05 0.01 -0.13 -0.04 6.85 6.74 2zcwA1 ARG 29 H -0.03 0.56 0.27 -0.55 8.46 8.71 2zcwA1 ARG 29 HA -0.56 0.30 0.96 -0.75 4.34 4.28 2zcwA1 ARG 29 HB2 -0.52 -0.05 -0.03 -0.04 1.90 1.27 2zcwA1 ARG 29 HB3 -0.21 -0.00 0.11 -0.04 1.80 1.66 2zcwA1 ARG 29 HG2 -0.39 0.07 -0.24 -0.04 1.67 1.06 2zcwA1 ARG 29 HG3 -1.26 0.11 -0.12 -0.04 1.67 0.36 2zcwA1 ARG 29 HD2 -0.28 -0.05 -0.04 -0.04 3.22 2.81 2zcwA1 ARG 29 HD3 -0.17 -0.03 -0.06 -0.04 3.22 2.92 2zcwA1 VAL 30 H -0.16 0.71 0.14 -0.55 8.24 8.38 2zcwA1 VAL 30 HA 0.04 0.05 0.61 -0.75 4.13 4.08 2zcwA1 VAL 30 HB -0.02 0.04 -0.09 -0.04 2.12 2.01 2zcwA1 VAL 30 HG13 0.01 0.02 -0.42 -0.04 0.97 0.54 2zcwA1 VAL 30 HG23 0.17 0.01 -0.27 -0.04 0.95 0.82 2zcwA1 LEU 31 H 0.00 0.61 0.46 -0.55 8.37 8.90 2zcwA1 LEU 31 HA -0.04 0.12 0.87 -0.75 4.35 4.55 2zcwA1 LEU 31 HB2 0.00 0.06 0.06 -0.04 1.64 1.73 2zcwA1 LEU 31 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 2zcwA1 LEU 31 HG -0.01 0.02 -0.18 -0.04 1.64 1.43 2zcwA1 LEU 31 HD13 0.00 0.00 -0.18 -0.04 0.93 0.71 2zcwA1 LEU 31 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.69 2zcwA1 GLU 32 H 0.01 0.33 0.34 -0.55 8.60 8.73 2zcwA1 GLU 32 HA -0.00 0.15 0.71 -0.75 4.29 4.40 2zcwA1 GLU 32 HB2 0.00 -0.09 0.03 -0.04 2.09 1.99 2zcwA1 GLU 32 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 2zcwA1 GLU 32 HG2 -0.00 0.08 0.14 -0.04 2.34 2.52 2zcwA1 GLU 32 HG3 -0.00 0.01 -0.34 -0.04 2.34 1.96 2zcwA1 GLY 33 H -0.00 0.13 0.18 -0.55 8.43 8.19 2zcwA1 GLY 33 HA2 -0.01 0.02 0.38 -0.51 4.01 3.89 2zcwA1 GLY 33 HA3 -0.01 0.28 0.76 -0.51 4.01 4.53 2zcwA1 LEU 34 H -0.03 0.14 0.11 -0.55 8.37 8.04 2zcwA1 LEU 34 HA -0.04 0.40 1.02 -0.75 4.35 4.97 2zcwA1 LEU 34 HB2 -0.03 0.02 -0.08 -0.04 1.64 1.52 2zcwA1 LEU 34 HB3 -0.04 -0.10 0.04 -0.04 1.64 1.50 2zcwA1 LEU 34 HG -0.06 0.00 -0.30 -0.04 1.64 1.24 2zcwA1 LEU 34 HD13 -0.03 0.06 -0.13 -0.04 0.93 0.79 2zcwA1 LEU 34 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 2zcwA1 VAL 35 H -0.10 0.66 0.29 -0.55 8.24 8.54 2zcwA1 VAL 35 HA -0.20 0.14 1.06 -0.75 4.13 4.38 2zcwA1 VAL 35 HB -0.34 0.01 0.04 -0.04 2.12 1.78 2zcwA1 VAL 35 HG13 -0.92 -0.00 -0.29 -0.04 0.97 -0.28 2zcwA1 VAL 35 HG23 -0.21 0.00 -0.25 -0.04 0.95 0.45 2zcwA1 ARG 36 H -0.19 0.76 0.35 -0.55 8.46 8.84 2zcwA1 ARG 36 HA -0.13 0.25 1.14 -0.75 4.34 4.84 2zcwA1 ARG 36 HB2 -0.09 -0.01 -0.05 -0.04 1.90 1.71 2zcwA1 ARG 36 HB3 -0.10 -0.03 0.07 -0.04 1.80 1.71 2zcwA1 ARG 36 HG2 -0.07 -0.01 -0.41 -0.04 1.67 1.14 2zcwA1 ARG 36 HG3 -0.07 0.05 -0.04 -0.04 1.67 1.57 2zcwA1 ARG 36 HD2 -0.06 -0.03 -0.14 -0.04 3.22 2.95 2zcwA1 ARG 36 HD3 -0.05 -0.02 -0.15 -0.04 3.22 2.96 2zcwA1 LEU 37 H -0.15 0.81 0.40 -0.55 8.37 8.88 2zcwA1 LEU 37 HA -0.09 0.32 1.04 -0.75 4.35 4.86 2zcwA1 LEU 37 HB2 -0.27 -0.08 0.20 -0.04 1.64 1.44 2zcwA1 LEU 37 HB3 -0.62 -0.01 0.03 -0.04 1.64 1.00 2zcwA1 LEU 37 HG -0.26 0.08 -0.11 -0.04 1.64 1.31 2zcwA1 LEU 37 HD13 -0.54 -0.01 -0.05 -0.04 0.93 0.29 2zcwA1 LEU 37 HD23 -0.30 -0.01 -0.20 -0.04 0.89 0.34 2zcwA1 GLU 38 H 0.11 0.58 0.35 -0.55 8.60 9.10 2zcwA1 GLU 38 HA 0.02 0.15 1.08 -0.75 4.29 4.78 2zcwA1 GLU 38 HB2 0.01 0.04 -0.13 -0.04 2.09 1.96 2zcwA1 GLU 38 HB3 -0.02 -0.02 -0.35 -0.04 1.99 1.56 2zcwA1 GLU 38 HG2 0.06 0.03 -0.01 -0.04 2.34 2.37 2zcwA1 GLU 38 HG3 0.00 -0.00 -0.28 -0.04 2.34 2.02 2zcwA1 ALA 39 H 0.06 0.66 0.38 -0.55 8.40 8.95 2zcwA1 ALA 39 HA 0.18 0.15 0.89 -0.75 4.34 4.80 2zcwA1 ALA 39 HB3 0.08 0.01 0.12 -0.04 1.41 1.58 2zcwA1 VAL 40 H 0.20 0.25 0.17 -0.55 8.24 8.30 2zcwA1 VAL 40 HA 0.02 0.31 0.97 -0.75 4.13 4.68 2zcwA1 VAL 40 HB 0.13 -0.01 0.04 -0.04 2.12 2.23 2zcwA1 VAL 40 HG13 -0.07 0.06 -0.29 -0.04 0.97 0.63 2zcwA1 VAL 40 HG23 -0.21 -0.01 -0.32 -0.04 0.95 0.37 2zcwA1 ASP 41 H 0.02 0.55 0.20 -0.55 8.40 8.62 2zcwA1 ASP 41 HA 0.05 0.23 0.70 -0.75 4.63 4.86 2zcwA1 ASP 41 HB2 0.02 -0.10 0.20 -0.04 2.71 2.79 2zcwA1 ASP 41 HB3 0.03 0.12 0.06 -0.04 2.70 2.86 2zcwA1 GLU 42 H 0.03 0.18 0.16 -0.55 8.60 8.42 2zcwA1 GLU 42 HA 0.04 0.16 0.42 -0.75 4.29 4.15 2zcwA1 GLU 42 HB2 0.02 -0.01 0.06 -0.04 2.09 2.11 2zcwA1 GLU 42 HB3 0.02 0.05 0.12 -0.04 1.99 2.14 2zcwA1 GLU 42 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2zcwA1 GLU 42 HG3 0.03 0.06 0.06 -0.04 2.34 2.45 2zcwA1 GLU 43 H 0.01 -0.01 -0.39 -0.55 8.60 7.67 2zcwA1 GLU 43 HA 0.01 0.25 0.79 -0.75 4.29 4.59 2zcwA1 GLU 43 HB2 0.00 -0.06 0.01 -0.04 2.09 2.00 2zcwA1 GLU 43 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 2zcwA1 GLU 43 HG2 0.01 0.08 -0.07 -0.04 2.34 2.32 2zcwA1 GLU 43 HG3 0.01 -0.08 -0.08 -0.04 2.34 2.15 2zcwA1 GLY 44 H 0.00 0.47 -0.33 -0.55 8.43 8.03 2zcwA1 GLY 44 HA2 -0.03 0.09 0.23 -0.51 4.01 3.79 2zcwA1 GLY 44 HA3 -0.02 0.10 0.40 -0.51 4.01 3.98 2zcwA1 ASN 45 H -0.01 -0.07 -0.28 -0.55 8.53 7.63 2zcwA1 ASN 45 HA -0.03 0.17 0.80 -0.75 4.76 4.95 2zcwA1 ASN 45 HB2 -0.00 -0.08 0.01 -0.04 2.88 2.76 2zcwA1 ASN 45 HB3 -0.01 0.09 0.02 -0.04 2.79 2.85 2zcwA1 ASN 45 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.96 2zcwA1 ASN 45 HD22 -0.00 -0.06 -0.06 -0.04 7.74 7.58 2zcwA1 ALA 46 H -0.03 0.10 0.16 -0.55 8.40 8.09 2zcwA1 ALA 46 HA -0.01 0.39 1.21 -0.75 4.34 5.19 2zcwA1 ALA 46 HB3 -0.04 -0.02 -0.08 -0.04 1.41 1.23 2zcwA1 LEU 47 H 0.01 0.58 0.30 -0.55 8.37 8.71 2zcwA1 LEU 47 HA -0.00 0.19 0.87 -0.75 4.35 4.65 2zcwA1 LEU 47 HB2 0.01 -0.01 -0.00 -0.04 1.64 1.60 2zcwA1 LEU 47 HB3 0.02 -0.09 0.18 -0.04 1.64 1.70 2zcwA1 LEU 47 HG 0.01 0.10 -0.27 -0.04 1.64 1.44 2zcwA1 LEU 47 HD13 0.00 0.05 0.09 -0.04 0.93 1.02 2zcwA1 LEU 47 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 2zcwA1 THR 48 H -0.01 0.68 0.14 -0.55 8.28 8.54 2zcwA1 THR 48 HA -0.02 -0.01 0.63 -0.75 4.39 4.24 2zcwA1 THR 48 HB -0.02 0.15 0.06 -0.04 4.32 4.46 2zcwA1 THR 48 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 2zcwA1 LEU 49 H -0.04 0.65 0.51 -0.55 8.37 8.95 2zcwA1 LEU 49 HA -0.02 0.20 0.83 -0.75 4.35 4.60 2zcwA1 LEU 49 HB2 -0.09 -0.03 -0.01 -0.04 1.64 1.46 2zcwA1 LEU 49 HB3 -0.05 -0.03 -0.00 -0.04 1.64 1.52 2zcwA1 LEU 49 HG 0.02 0.01 -0.02 -0.04 1.64 1.61 2zcwA1 LEU 49 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.79 2zcwA1 LEU 49 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 2zcwA1 ARG 50 H -0.09 0.31 0.29 -0.55 8.46 8.42 2zcwA1 ARG 50 HA -0.05 0.13 0.51 -0.75 4.34 4.18 2zcwA1 ARG 50 HB2 -0.08 0.18 -0.20 -0.04 1.90 1.76 2zcwA1 ARG 50 HB3 -0.14 -0.13 -0.07 -0.04 1.80 1.41 2zcwA1 ARG 50 HG2 -0.05 -0.01 -0.27 -0.04 1.67 1.31 2zcwA1 ARG 50 HG3 -0.04 0.03 0.12 -0.04 1.67 1.74 2zcwA1 ARG 50 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 2zcwA1 ARG 50 HD3 -0.04 0.05 0.01 -0.04 3.22 3.20 2zcwA1 LEU 51 H -0.04 0.26 0.17 -0.55 8.37 8.22 2zcwA1 LEU 51 HA -0.08 0.20 1.04 -0.75 4.35 4.76 2zcwA1 LEU 51 HB2 -0.03 0.02 0.09 -0.04 1.64 1.68 2zcwA1 LEU 51 HB3 -0.04 0.02 -0.03 -0.04 1.64 1.55 2zcwA1 LEU 51 HG -0.04 -0.01 -0.13 -0.04 1.64 1.41 2zcwA1 LEU 51 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 2zcwA1 LEU 51 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 2zcwA1 VAL 52 H -0.10 0.76 0.31 -0.55 8.24 8.66 2zcwA1 VAL 52 HA 0.01 0.16 0.95 -0.75 4.13 4.50 2zcwA1 VAL 52 HB -0.09 -0.11 0.05 -0.04 2.12 1.93 2zcwA1 VAL 52 HG13 0.16 0.04 -0.25 -0.04 0.97 0.87 2zcwA1 VAL 52 HG23 -0.07 0.02 -0.24 -0.04 0.95 0.62 2zcwA1 ARG 53 H 0.03 0.15 0.12 -0.55 8.46 8.21 2zcwA1 ARG 53 HA -0.01 0.20 0.79 -0.75 4.34 4.58 2zcwA1 ARG 53 HB2 0.03 0.01 0.05 -0.04 1.90 1.95 2zcwA1 ARG 53 HB3 0.01 0.08 0.16 -0.04 1.80 2.01 2zcwA1 ARG 53 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.56 2zcwA1 ARG 53 HG3 0.00 -0.08 -0.15 -0.04 1.67 1.40 2zcwA1 ARG 53 HD2 0.01 0.02 -0.04 -0.04 3.22 3.16 2zcwA1 ARG 53 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 2zcwA1 PRO 54 HA -0.03 0.00 0.16 -0.51 4.44 4.06 2zcwA1 PRO 54 HB2 0.00 -0.01 0.07 -0.04 2.28 2.30 2zcwA1 PRO 54 HB3 -0.01 0.23 -0.08 -0.04 2.02 2.12 2zcwA1 PRO 54 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 2zcwA1 PRO 54 HG3 -0.01 -0.06 -0.05 -0.04 2.03 1.88 2zcwA1 PRO 54 HD2 0.01 0.09 0.21 -0.04 3.68 3.94 2zcwA1 PRO 54 HD3 -0.00 0.26 0.25 -0.04 3.65 4.12 2zcwA1 GLY 55 H -0.11 0.86 0.33 -0.55 8.43 8.96 2zcwA1 GLY 55 HA2 -0.17 -0.02 0.41 -0.51 4.01 3.73 2zcwA1 GLY 55 HA3 -0.03 0.10 0.74 -0.51 4.01 4.31 2zcwA1 GLY 56 H -0.08 0.56 -0.19 -0.55 8.43 8.17 2zcwA1 GLY 56 HA2 -0.10 0.07 0.56 -0.51 4.01 4.03 2zcwA1 GLY 56 HA3 0.04 0.01 0.33 -0.51 4.01 3.87 2zcwA1 PHE 57 H 0.29 0.17 0.22 -0.55 8.34 8.47 2zcwA1 PHE 57 HA 0.02 0.38 1.15 -0.75 4.62 5.42 2zcwA1 PHE 57 HB2 0.04 -0.05 0.07 -0.04 3.15 3.16 2zcwA1 PHE 57 HB3 -0.00 -0.03 0.04 -0.04 3.06 3.03 2zcwA1 PHE 57 HD2 -0.16 -0.03 -0.06 -0.04 7.28 6.98 2zcwA1 PHE 57 HE2 -0.21 0.02 -0.10 -0.04 7.38 7.05 2zcwA1 PHE 57 HZ -0.05 -0.04 -0.08 -0.04 7.32 7.11 2zcwA1 PHE 58 H -0.03 0.63 0.36 -0.55 8.34 8.74 2zcwA1 PHE 58 HA 0.15 0.06 0.48 -0.75 4.62 4.55 2zcwA1 PHE 58 HB2 0.09 -0.07 0.08 -0.04 3.15 3.20 2zcwA1 PHE 58 HB3 0.05 0.16 -0.19 -0.04 3.06 3.04 2zcwA1 PHE 58 HD2 0.13 -0.01 -0.31 -0.04 7.28 7.04 2zcwA1 PHE 58 HE2 -0.01 0.02 -0.26 -0.04 7.38 7.08 2zcwA1 PHE 58 HZ -0.30 0.03 -0.24 -0.04 7.32 6.77 2zcwA1 GLY 59 H 0.51 0.18 0.12 -0.55 8.43 8.70 2zcwA1 GLY 59 HA2 0.22 0.06 0.32 -0.51 4.01 4.09 2zcwA1 GLY 59 HA3 0.07 0.24 0.52 -0.51 4.01 4.33 2zcwA1 GLU 60 H 0.16 0.07 -0.32 -0.55 8.60 7.97 2zcwA1 GLU 60 HA -0.04 0.12 0.27 -0.75 4.29 3.89 2zcwA1 GLU 60 HB2 0.20 0.07 -0.01 -0.04 2.09 2.30 2zcwA1 GLU 60 HB3 0.11 0.04 -0.04 -0.04 1.99 2.06 2zcwA1 GLU 60 HG2 0.21 -0.00 -0.18 -0.04 2.34 2.33 2zcwA1 GLU 60 HG3 0.19 0.08 -0.11 -0.04 2.34 2.46 2zcwA1 GLU 61 H 0.13 0.02 -0.43 -0.55 8.60 7.78 2zcwA1 GLU 61 HA 0.24 0.05 0.31 -0.75 4.29 4.14 2zcwA1 GLU 61 HB2 0.07 0.17 -0.11 -0.04 2.09 2.18 2zcwA1 GLU 61 HB3 0.12 -0.04 -0.05 -0.04 1.99 1.97 2zcwA1 GLU 61 HG2 -0.02 0.10 -0.24 -0.04 2.34 2.14 2zcwA1 GLU 61 HG3 -0.05 0.06 -0.29 -0.04 2.34 2.01 2zcwA1 ALA 62 H -0.05 0.46 -0.43 -0.55 8.40 7.83 2zcwA1 ALA 62 HA -0.06 0.07 0.40 -0.75 4.34 3.99 2zcwA1 ALA 62 HB3 -0.10 0.04 -0.18 -0.04 1.41 1.14 2zcwA1 LEU 63 H -0.33 0.42 -0.28 -0.55 8.37 7.63 2zcwA1 LEU 63 HA -0.32 0.17 0.55 -0.75 4.35 4.00 2zcwA1 LEU 63 HB2 -1.42 0.09 0.10 -0.04 1.64 0.37 2zcwA1 LEU 63 HB3 -0.87 -0.00 0.09 -0.04 1.64 0.81 2zcwA1 LEU 63 HG -0.30 -0.11 0.01 -0.04 1.64 1.21 2zcwA1 LEU 63 HD13 -0.24 -0.03 -0.00 -0.04 0.93 0.61 2zcwA1 LEU 63 HD23 -0.21 0.03 0.00 -0.04 0.89 0.67 2zcwA1 PHE 64 H -0.19 0.21 -0.37 -0.55 8.34 7.44 2zcwA1 PHE 64 HA -0.01 0.24 0.91 -0.75 4.62 5.00 2zcwA1 PHE 64 HB2 -0.01 -0.06 0.01 -0.04 3.15 3.06 2zcwA1 PHE 64 HB3 -0.01 -0.01 0.11 -0.04 3.06 3.10 2zcwA1 PHE 64 HD2 -0.01 0.00 -0.12 -0.04 7.28 7.11 2zcwA1 PHE 64 HE2 -0.02 -0.05 -0.09 -0.04 7.38 7.18 2zcwA1 PHE 64 HZ -0.04 -0.03 -0.06 -0.04 7.32 7.14 2zcwA1 GLY 65 H -0.00 0.25 -0.11 -0.55 8.43 8.02 2zcwA1 GLY 65 HA2 0.01 0.06 0.28 -0.51 4.01 3.85 2zcwA1 GLY 65 HA3 0.03 0.02 0.39 -0.51 4.01 3.95 2zcwA1 GLN 66 H 0.09 0.27 -0.18 -0.55 8.47 8.11 2zcwA1 GLN 66 HA 0.04 0.09 0.65 -0.75 4.36 4.39 2zcwA1 GLN 66 HB2 0.12 -0.11 0.05 -0.04 2.15 2.16 2zcwA1 GLN 66 HB3 0.06 0.02 0.00 -0.04 2.02 2.06 2zcwA1 GLN 66 HG2 0.05 0.00 -0.04 -0.04 2.40 2.38 2zcwA1 GLN 66 HG3 0.14 0.14 -0.20 -0.04 2.39 2.42 2zcwA1 GLN 66 HE21 -0.18 -0.03 -0.05 -0.04 6.97 6.67 2zcwA1 GLN 66 HE22 -0.05 0.05 -0.03 -0.04 7.69 7.61 2zcwA1 GLU 67 H 0.01 0.08 0.12 -0.55 8.60 8.27 2zcwA1 GLU 67 HA -0.02 0.13 0.39 -0.75 4.29 4.03 2zcwA1 GLU 67 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 2zcwA1 GLU 67 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 2zcwA1 GLU 67 HG2 -0.03 -0.02 -0.55 -0.04 2.34 1.70 2zcwA1 GLU 67 HG3 -0.04 -0.03 -0.24 -0.04 2.34 2.00 2zcwA1 ARG 68 H -0.08 0.76 0.29 -0.55 8.46 8.88 2zcwA1 ARG 68 HA -0.21 0.02 0.72 -0.75 4.34 4.11 2zcwA1 ARG 68 HB2 -0.19 0.03 0.10 -0.04 1.90 1.80 2zcwA1 ARG 68 HB3 -0.21 0.09 0.29 -0.04 1.80 1.93 2zcwA1 ARG 68 HG2 -0.74 -0.09 -0.11 -0.04 1.67 0.69 2zcwA1 ARG 68 HG3 -1.02 -0.13 -0.00 -0.04 1.67 0.48 2zcwA1 ARG 68 HD2 -0.23 0.44 -0.17 -0.04 3.22 3.22 2zcwA1 ARG 68 HD3 -0.34 -0.10 -0.19 -0.04 3.22 2.56 2zcwA1 ILE 69 H -0.06 0.18 0.09 -0.55 8.25 7.91 2zcwA1 ILE 69 HA -0.03 0.19 0.86 -0.75 4.18 4.44 2zcwA1 ILE 69 HB 0.06 0.01 0.16 -0.04 1.89 2.07 2zcwA1 ILE 69 HG12 0.17 -0.02 0.01 -0.04 1.49 1.62 2zcwA1 ILE 69 HG13 0.21 0.01 -0.22 -0.04 1.21 1.17 2zcwA1 ILE 69 HG23 0.03 0.03 -0.15 -0.04 0.93 0.80 2zcwA1 ILE 69 HD13 0.09 0.01 -0.02 -0.04 0.88 0.91 2zcwA1 TYR 70 H -0.40 0.11 -0.29 -0.55 8.29 7.15 2zcwA1 TYR 70 HA 0.07 0.23 0.84 -0.75 4.56 4.94 2zcwA1 TYR 70 HB2 0.05 0.05 -0.01 -0.04 3.06 3.12 2zcwA1 TYR 70 HB3 0.04 0.03 -0.32 -0.04 2.98 2.69 2zcwA1 TYR 70 HD2 0.04 0.08 -0.45 -0.04 7.15 6.77 2zcwA1 TYR 70 HE2 0.12 0.00 -0.09 -0.04 6.85 6.84 2zcwA1 PHE 71 H 0.40 0.67 0.37 -0.55 8.34 9.23 2zcwA1 PHE 71 HA -0.01 0.26 0.79 -0.75 4.62 4.90 2zcwA1 PHE 71 HB2 0.00 0.01 0.14 -0.04 3.15 3.26 2zcwA1 PHE 71 HB3 -0.07 -0.01 -0.04 -0.04 3.06 2.90 2zcwA1 PHE 71 HD2 -0.10 0.01 0.03 -0.04 7.28 7.19 2zcwA1 PHE 71 HE2 0.08 0.00 -0.00 -0.04 7.38 7.42 2zcwA1 PHE 71 HZ 0.10 0.00 -0.01 -0.04 7.32 7.37 2zcwA1 ALA 72 H 0.05 0.54 0.26 -0.55 8.40 8.70 2zcwA1 ALA 72 HA -0.05 0.23 0.88 -0.75 4.34 4.65 2zcwA1 ALA 72 HB3 0.02 -0.04 0.02 -0.04 1.41 1.37 2zcwA1 GLU 73 H -0.13 0.77 0.27 -0.55 8.60 8.96 2zcwA1 GLU 73 HA -0.15 0.20 1.00 -0.75 4.29 4.58 2zcwA1 GLU 73 HB2 -0.08 -0.01 -0.13 -0.04 2.09 1.82 2zcwA1 GLU 73 HB3 -0.09 0.02 0.01 -0.04 1.99 1.89 2zcwA1 GLU 73 HG2 -0.09 0.02 -0.57 -0.04 2.34 1.66 2zcwA1 GLU 73 HG3 -0.09 0.09 -0.24 -0.04 2.34 2.06 2zcwA1 ALA 74 H -0.13 0.61 0.11 -0.55 8.40 8.44 2zcwA1 ALA 74 HA -0.13 0.08 0.67 -0.75 4.34 4.20 2zcwA1 ALA 74 HB3 -0.05 0.05 0.03 -0.04 1.41 1.40 2zcwA1 ALA 75 H -0.09 0.47 0.41 -0.55 8.40 8.64 2zcwA1 ALA 75 HA -0.06 0.02 0.44 -0.75 4.34 3.99 2zcwA1 ALA 75 HB3 -0.06 -0.01 -0.04 -0.04 1.41 1.26 2zcwA1 THR 76 H -0.04 0.33 0.04 -0.55 8.28 8.06 2zcwA1 THR 76 HA -0.02 0.17 0.72 -0.75 4.39 4.51 2zcwA1 THR 76 HB -0.02 -0.01 0.19 -0.04 4.32 4.43 2zcwA1 THR 76 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.95 2zcwA1 ASP 77 H -0.01 0.13 0.18 -0.55 8.40 8.15 2zcwA1 ASP 77 HA 0.02 0.03 0.59 -0.75 4.63 4.52 2zcwA1 ASP 77 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.81 2zcwA1 ASP 77 HB3 0.01 0.10 0.09 -0.04 2.70 2.86 2zcwA1 VAL 78 H 0.07 0.70 0.38 -0.55 8.24 8.83 2zcwA1 VAL 78 HA 0.02 0.28 0.95 -0.75 4.13 4.63 2zcwA1 VAL 78 HB 0.04 0.04 -0.05 -0.04 2.12 2.11 2zcwA1 VAL 78 HG13 -0.02 0.04 -0.30 -0.04 0.97 0.64 2zcwA1 VAL 78 HG23 0.10 -0.02 -0.11 -0.04 0.95 0.87 2zcwA1 ARG 79 H 0.03 0.49 0.29 -0.55 8.46 8.72 2zcwA1 ARG 79 HA 0.04 0.20 1.00 -0.75 4.34 4.83 2zcwA1 ARG 79 HB2 0.01 -0.01 -0.04 -0.04 1.90 1.82 2zcwA1 ARG 79 HB3 0.01 -0.10 0.15 -0.04 1.80 1.82 2zcwA1 ARG 79 HG2 0.01 0.04 -0.14 -0.04 1.67 1.54 2zcwA1 ARG 79 HG3 0.01 0.05 -0.03 -0.04 1.67 1.66 2zcwA1 ARG 79 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.11 2zcwA1 ARG 79 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.09 2zcwA1 LEU 80 H 0.07 0.98 0.40 -0.55 8.37 9.28 2zcwA1 LEU 80 HA 0.05 0.15 1.12 -0.75 4.35 4.93 2zcwA1 LEU 80 HB2 0.07 0.01 -0.08 -0.04 1.64 1.60 2zcwA1 LEU 80 HB3 0.08 -0.02 -0.06 -0.04 1.64 1.60 2zcwA1 LEU 80 HG 0.15 -0.05 -0.33 -0.04 1.64 1.37 2zcwA1 LEU 80 HD13 -0.26 -0.00 -0.23 -0.04 0.93 0.40 2zcwA1 LEU 80 HD23 0.15 0.00 -0.30 -0.04 0.89 0.70 2zcwA1 GLU 81 H 0.07 0.50 0.27 -0.55 8.60 8.90 2zcwA1 GLU 81 HA 0.06 0.29 1.01 -0.75 4.29 4.90 2zcwA1 GLU 81 HB2 0.00 -0.03 -0.01 -0.04 2.09 2.01 2zcwA1 GLU 81 HB3 -0.03 -0.06 0.17 -0.04 1.99 2.03 2zcwA1 GLU 81 HG2 0.00 -0.02 -0.25 -0.04 2.34 2.03 2zcwA1 GLU 81 HG3 0.01 0.29 0.07 -0.04 2.34 2.67 2zcwA1 PRO 82 HA -0.21 0.16 0.62 -0.51 4.44 4.50 2zcwA1 PRO 82 HB2 -0.03 0.02 -0.05 -0.04 2.28 2.19 2zcwA1 PRO 82 HB3 -0.15 0.03 0.02 -0.04 2.02 1.88 2zcwA1 PRO 82 HG2 0.11 0.01 -0.10 -0.04 2.03 2.01 2zcwA1 PRO 82 HG3 0.38 -0.03 -0.10 -0.04 2.03 2.24 2zcwA1 PRO 82 HD2 0.06 0.29 0.02 -0.04 3.68 4.00 2zcwA1 PRO 82 HD3 0.14 0.06 -0.00 -0.04 3.65 3.81 2zcwA1 LEU 83 H -0.21 0.51 0.23 -0.55 8.37 8.36 2zcwA1 LEU 83 HA -0.02 0.10 0.59 -0.75 4.35 4.27 2zcwA1 LEU 83 HB2 -0.11 -0.10 0.03 -0.04 1.64 1.42 2zcwA1 LEU 83 HB3 -0.05 0.13 -0.02 -0.04 1.64 1.65 2zcwA1 LEU 83 HG 0.12 -0.02 -0.06 -0.04 1.64 1.64 2zcwA1 LEU 83 HD13 0.07 0.01 -0.39 -0.04 0.93 0.58 2zcwA1 LEU 83 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.78 2zcwA1 PRO 84 HA -0.05 0.11 0.43 -0.51 4.44 4.42 2zcwA1 PRO 84 HB2 -0.03 -0.04 -0.27 -0.04 2.28 1.90 2zcwA1 PRO 84 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 2zcwA1 PRO 84 HG2 -0.01 -0.04 0.04 -0.04 2.03 1.98 2zcwA1 PRO 84 HG3 -0.02 0.13 0.03 -0.04 2.03 2.13 2zcwA1 PRO 84 HD2 -0.02 -0.02 0.14 -0.04 3.68 3.74 2zcwA1 PRO 84 HD3 -0.01 0.22 0.21 -0.04 3.65 4.03 2zcwA1 GLU 85 H -0.05 0.11 0.11 -0.55 8.60 8.23 2zcwA1 GLU 85 HA -0.10 0.14 0.40 -0.75 4.29 3.97 2zcwA1 GLU 85 HB2 -0.05 -0.08 0.10 -0.04 2.09 2.01 2zcwA1 GLU 85 HB3 -0.06 0.05 0.06 -0.04 1.99 1.99 2zcwA1 GLU 85 HG2 -0.08 0.12 0.02 -0.04 2.34 2.37 2zcwA1 GLU 85 HG3 -0.06 -0.06 0.06 -0.04 2.34 2.24 2zcwA1 ASN 86 H -0.04 -0.03 -0.40 -0.55 8.53 7.51 2zcwA1 ASN 86 HA -0.05 0.26 0.81 -0.75 4.76 5.02 2zcwA1 ASN 86 HB2 -0.02 -0.08 0.10 -0.04 2.88 2.83 2zcwA1 ASN 86 HB3 -0.02 0.02 0.04 -0.04 2.79 2.79 2zcwA1 ASN 86 HD21 -0.03 0.04 -0.09 -0.04 7.03 6.91 2zcwA1 ASN 86 HD22 -0.03 -0.06 -0.06 -0.04 7.74 7.56 2zcwA1 PRO 87 HA -0.02 -0.04 0.40 -0.51 4.44 4.28 2zcwA1 PRO 87 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.18 2zcwA1 PRO 87 HB3 -0.02 -0.06 -0.01 -0.04 2.02 1.89 2zcwA1 PRO 87 HG2 -0.08 -0.00 -0.03 -0.04 2.03 1.88 2zcwA1 PRO 87 HG3 -0.06 0.13 -0.04 -0.04 2.03 2.03 2zcwA1 PRO 87 HD2 -0.06 0.08 0.06 -0.04 3.68 3.72 2zcwA1 PRO 87 HD3 -0.09 0.35 -0.55 -0.04 3.65 3.32 2zcwA1 ASP 88 H 0.00 0.04 0.20 -0.55 8.40 8.09 2zcwA1 ASP 88 HA -0.00 0.24 0.54 -0.75 4.63 4.65 2zcwA1 ASP 88 HB2 0.00 0.04 0.21 -0.04 2.71 2.93 2zcwA1 ASP 88 HB3 0.00 0.09 0.17 -0.04 2.70 2.92 2zcwA1 PRO 89 HA 0.01 0.13 0.44 -0.51 4.44 4.50 2zcwA1 PRO 89 HB2 0.01 -0.01 0.10 -0.04 2.28 2.34 2zcwA1 PRO 89 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2zcwA1 PRO 89 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 2zcwA1 PRO 89 HG3 0.00 0.10 0.10 -0.04 2.03 2.20 2zcwA1 PRO 89 HD2 0.01 0.07 0.23 -0.04 3.68 3.94 2zcwA1 PRO 89 HD3 0.00 0.19 0.25 -0.04 3.65 4.06 2zcwA1 GLU 90 H 0.01 0.14 -0.11 -0.55 8.60 8.10 2zcwA1 GLU 90 HA 0.02 0.11 0.46 -0.75 4.29 4.13 2zcwA1 GLU 90 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 2zcwA1 GLU 90 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 2zcwA1 GLU 90 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 2zcwA1 GLU 90 HG3 0.02 0.04 0.02 -0.04 2.34 2.37 2zcwA1 LEU 91 H 0.02 0.10 -0.24 -0.55 8.37 7.71 2zcwA1 LEU 91 HA 0.07 0.12 0.49 -0.75 4.35 4.28 2zcwA1 LEU 91 HB2 0.04 0.00 0.09 -0.04 1.64 1.74 2zcwA1 LEU 91 HB3 0.02 0.02 0.10 -0.04 1.64 1.74 2zcwA1 LEU 91 HG 0.03 0.01 -0.20 -0.04 1.64 1.44 2zcwA1 LEU 91 HD13 0.23 0.00 0.03 -0.04 0.93 1.14 2zcwA1 LEU 91 HD23 0.04 -0.00 0.04 -0.04 0.89 0.92 2zcwA1 LEU 92 H -0.00 0.55 -0.21 -0.55 8.37 8.16 2zcwA1 LEU 92 HA -0.06 0.03 0.36 -0.75 4.35 3.94 2zcwA1 LEU 92 HB2 -0.00 0.18 -0.05 -0.04 1.64 1.72 2zcwA1 LEU 92 HB3 -0.00 0.08 0.05 -0.04 1.64 1.73 2zcwA1 LEU 92 HG 0.01 -0.06 -0.09 -0.04 1.64 1.45 2zcwA1 LEU 92 HD13 0.04 0.00 0.01 -0.04 0.93 0.93 2zcwA1 LEU 92 HD23 0.02 0.02 -0.06 -0.04 0.89 0.84 2zcwA1 LYS 93 H -0.00 0.45 -0.24 -0.55 8.42 8.07 2zcwA1 LYS 93 HA -0.01 0.03 0.44 -0.75 4.32 4.02 2zcwA1 LYS 93 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 2zcwA1 LYS 93 HB3 0.02 0.09 0.11 -0.04 1.79 1.96 2zcwA1 LYS 93 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 2zcwA1 LYS 93 HG3 0.00 -0.02 0.06 -0.04 1.46 1.45 2zcwA1 LYS 93 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2zcwA1 LYS 93 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 2zcwA1 LYS 93 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2zcwA1 LYS 93 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2zcwA1 ASP 94 H 0.02 0.39 -0.25 -0.55 8.40 8.01 2zcwA1 ASP 94 HA 0.13 0.02 0.48 -0.75 4.63 4.50 2zcwA1 ASP 94 HB2 0.13 0.05 0.17 -0.04 2.71 3.02 2zcwA1 ASP 94 HB3 0.17 0.10 0.15 -0.04 2.70 3.08 2zcwA1 LEU 95 H -0.24 0.58 -0.12 -0.55 8.37 8.04 2zcwA1 LEU 95 HA -1.39 0.02 0.41 -0.75 4.35 2.64 2zcwA1 LEU 95 HB2 -0.68 0.02 0.07 -0.04 1.64 1.02 2zcwA1 LEU 95 HB3 -0.25 0.14 0.19 -0.04 1.64 1.68 2zcwA1 LEU 95 HG -0.14 -0.01 -0.28 -0.04 1.64 1.17 2zcwA1 LEU 95 HD13 -0.37 -0.03 -0.02 -0.04 0.93 0.47 2zcwA1 LEU 95 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.77 2zcwA1 ALA 96 H -0.10 0.67 -0.09 -0.55 8.40 8.34 2zcwA1 ALA 96 HA -0.04 -0.03 0.39 -0.75 4.34 3.90 2zcwA1 ALA 96 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 2zcwA1 GLN 97 H -0.00 0.60 -0.19 -0.55 8.47 8.33 2zcwA1 GLN 97 HA -0.03 -0.02 0.45 -0.75 4.36 4.01 2zcwA1 GLN 97 HB2 0.00 0.03 0.16 -0.04 2.15 2.30 2zcwA1 GLN 97 HB3 0.06 0.15 0.21 -0.04 2.02 2.41 2zcwA1 GLN 97 HG2 -0.19 -0.03 -0.18 -0.04 2.40 1.97 2zcwA1 GLN 97 HG3 -0.06 -0.05 0.06 -0.04 2.39 2.30 2zcwA1 GLN 97 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 2zcwA1 GLN 97 HE22 -0.34 -0.00 -0.05 -0.04 7.69 7.26 2zcwA1 HIS 98 H 0.15 0.58 -0.15 -0.55 8.41 8.46 2zcwA1 HIS 98 HA 0.06 0.03 0.60 -0.75 4.63 4.56 2zcwA1 HIS 98 HB2 0.12 0.15 0.23 -0.04 3.26 3.72 2zcwA1 HIS 98 HB3 0.22 -0.13 0.12 -0.04 3.20 3.36 2zcwA1 HIS 98 HD2 0.13 -0.09 -0.00 -0.04 6.97 6.96 2zcwA1 HIS 98 HE1 0.15 -0.07 0.03 -0.04 7.75 7.82 2zcwA1 LEU 99 H 0.03 0.57 -0.05 -0.55 8.37 8.37 2zcwA1 LEU 99 HA 0.04 0.02 0.53 -0.75 4.35 4.19 2zcwA1 LEU 99 HB2 -0.01 0.10 0.14 -0.04 1.64 1.82 2zcwA1 LEU 99 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.57 2zcwA1 LEU 99 HG -0.02 0.21 0.01 -0.04 1.64 1.80 2zcwA1 LEU 99 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 2zcwA1 LEU 99 HD23 0.08 -0.03 -0.04 -0.04 0.89 0.86 2zcwA1 SER 100 H -0.02 0.64 -0.13 -0.55 8.46 8.40 2zcwA1 SER 100 HA -0.05 -0.00 0.46 -0.75 4.49 4.14 2zcwA1 SER 100 HB2 -0.03 0.02 0.14 -0.04 3.95 4.04 2zcwA1 SER 100 HB3 -0.03 0.18 0.22 -0.04 3.93 4.25 2zcwA1 GLN 101 H -0.05 0.52 -0.07 -0.55 8.47 8.33 2zcwA1 GLN 101 HA -0.05 0.01 0.46 -0.75 4.36 4.03 2zcwA1 GLN 101 HB2 -0.09 0.05 0.16 -0.04 2.15 2.23 2zcwA1 GLN 101 HB3 -0.05 0.09 0.20 -0.04 2.02 2.21 2zcwA1 GLN 101 HG2 -0.05 0.01 0.02 -0.04 2.40 2.34 2zcwA1 GLN 101 HG3 -0.02 -0.01 -0.12 -0.04 2.39 2.20 2zcwA1 GLN 101 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 2zcwA1 GLN 101 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.65 2zcwA1 GLY 102 H -0.01 0.56 -0.20 -0.55 8.43 8.24 2zcwA1 GLY 102 HA2 -0.02 0.02 0.45 -0.51 4.01 3.95 2zcwA1 GLY 102 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 2zcwA1 LEU 103 H -0.11 0.61 -0.15 -0.55 8.37 8.17 2zcwA1 LEU 103 HA -0.24 0.01 0.49 -0.75 4.35 3.86 2zcwA1 LEU 103 HB2 -0.14 0.06 0.15 -0.04 1.64 1.67 2zcwA1 LEU 103 HB3 -0.23 0.12 0.18 -0.04 1.64 1.67 2zcwA1 LEU 103 HG -0.79 -0.02 -0.08 -0.04 1.64 0.71 2zcwA1 LEU 103 HD13 -0.15 -0.02 0.06 -0.04 0.93 0.77 2zcwA1 LEU 103 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 2zcwA1 ALA 104 H -0.20 0.54 -0.12 -0.55 8.40 8.07 2zcwA1 ALA 104 HA -0.28 -0.00 0.47 -0.75 4.34 3.77 2zcwA1 ALA 104 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 2zcwA1 GLU 105 H -0.09 0.53 -0.17 -0.55 8.60 8.32 2zcwA1 GLU 105 HA -0.01 0.01 0.52 -0.75 4.29 4.06 2zcwA1 GLU 105 HB2 -0.04 0.12 0.21 -0.04 2.09 2.34 2zcwA1 GLU 105 HB3 -0.02 -0.04 0.10 -0.04 1.99 1.99 2zcwA1 GLU 105 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 2zcwA1 GLU 105 HG3 -0.02 0.19 0.11 -0.04 2.34 2.57 2zcwA1 ALA 106 H -0.13 0.44 -0.20 -0.55 8.40 7.97 2zcwA1 ALA 106 HA -0.01 0.06 0.53 -0.75 4.34 4.16 2zcwA1 ALA 106 HB3 -0.08 0.04 0.16 -0.04 1.41 1.49 2zcwA1 TYR 107 H -0.12 0.51 -0.14 -0.55 8.29 8.00 2zcwA1 TYR 107 HA -0.00 -0.01 0.43 -0.75 4.56 4.22 2zcwA1 TYR 107 HB2 -0.00 0.29 0.23 -0.04 3.06 3.54 2zcwA1 TYR 107 HB3 -0.00 -0.07 0.02 -0.04 2.98 2.89 2zcwA1 TYR 107 HD2 -0.00 -0.03 0.03 -0.04 7.15 7.11 2zcwA1 TYR 107 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.75 2zcwA1 ARG 108 H 0.09 0.43 -0.21 -0.55 8.46 8.22 2zcwA1 ARG 108 HA 0.06 -0.00 0.44 -0.75 4.34 4.08 2zcwA1 ARG 108 HB2 0.03 0.17 0.17 -0.04 1.90 2.23 2zcwA1 ARG 108 HB3 0.02 -0.03 0.05 -0.04 1.80 1.81 2zcwA1 ARG 108 HG2 0.07 -0.00 0.08 -0.04 1.67 1.78 2zcwA1 ARG 108 HG3 0.03 -0.01 0.04 -0.04 1.67 1.69 2zcwA1 ARG 108 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 2zcwA1 ARG 108 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 2zcwA1 ARG 109 H 0.03 0.46 -0.18 -0.55 8.46 8.22 2zcwA1 ARG 109 HA 0.01 0.02 0.46 -0.75 4.34 4.08 2zcwA1 ARG 109 HB2 0.00 0.04 0.17 -0.04 1.90 2.07 2zcwA1 ARG 109 HB3 0.02 0.10 0.22 -0.04 1.80 2.09 2zcwA1 ARG 109 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.49 2zcwA1 ARG 109 HG3 0.00 -0.04 0.10 -0.04 1.67 1.68 2zcwA1 ARG 109 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.18 2zcwA1 ARG 109 HD3 -0.00 0.02 0.06 -0.04 3.22 3.25 2zcwA1 ILE 110 H 0.06 0.59 -0.12 -0.55 8.25 8.22 2zcwA1 ILE 110 HA 0.03 -0.00 0.43 -0.75 4.18 3.88 2zcwA1 ILE 110 HB 0.08 0.15 0.21 -0.04 1.89 2.29 2zcwA1 ILE 110 HG12 0.05 -0.06 0.04 -0.04 1.49 1.48 2zcwA1 ILE 110 HG13 0.06 0.16 0.09 -0.04 1.21 1.48 2zcwA1 ILE 110 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.80 2zcwA1 ILE 110 HD13 0.12 -0.04 -0.04 -0.04 0.88 0.89 2zcwA1 GLU 111 H 0.04 0.53 -0.16 -0.55 8.60 8.46 2zcwA1 GLU 111 HA 0.01 -0.03 0.38 -0.75 4.29 3.90 2zcwA1 GLU 111 HB2 0.02 0.17 0.18 -0.04 2.09 2.42 2zcwA1 GLU 111 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 2zcwA1 GLU 111 HG2 -0.00 -0.08 0.03 -0.04 2.34 2.24 2zcwA1 GLU 111 HG3 0.03 0.34 0.11 -0.04 2.34 2.78 2zcwA1 ARG 112 H 0.01 0.54 -0.14 -0.55 8.46 8.31 2zcwA1 ARG 112 HA -0.00 -0.01 0.40 -0.75 4.34 3.98 2zcwA1 ARG 112 HB2 0.00 0.11 0.20 -0.04 1.90 2.18 2zcwA1 ARG 112 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.73 2zcwA1 ARG 112 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 2zcwA1 ARG 112 HG3 0.01 0.22 0.08 -0.04 1.67 1.94 2zcwA1 ARG 112 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.16 2zcwA1 ARG 112 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.16 2zcwA1 LEU 113 H 0.01 0.63 -0.00 -0.55 8.37 8.46 2zcwA1 LEU 113 HA -0.00 0.04 0.45 -0.75 4.35 4.08 2zcwA1 LEU 113 HB2 0.01 0.07 0.18 -0.04 1.64 1.85 2zcwA1 LEU 113 HB3 0.00 -0.08 0.04 -0.04 1.64 1.56 2zcwA1 LEU 113 HG 0.00 0.06 0.08 -0.04 1.64 1.74 2zcwA1 LEU 113 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 2zcwA1 LEU 113 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.89 2zcwA1 ALA 114 H 0.00 0.46 -0.30 -0.55 8.40 8.02 2zcwA1 ALA 114 HA 0.00 0.06 0.66 -0.75 4.34 4.30 2zcwA1 ALA 114 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 2zcwA1 THR 115 H -0.00 0.37 -0.06 -0.55 8.28 8.04 2zcwA1 THR 115 HA -0.00 0.18 1.12 -0.75 4.39 4.94 2zcwA1 THR 115 HB -0.00 -0.11 0.13 -0.04 4.32 4.29 2zcwA1 THR 115 HG23 -0.00 -0.02 -0.15 -0.04 1.22 1.01 2zcwA1 GLN 116 H -0.00 0.69 0.21 -0.55 8.47 8.82 2zcwA1 GLN 116 HA -0.01 0.22 1.18 -0.75 4.36 5.00 2zcwA1 GLN 116 HB2 -0.01 -0.08 0.00 -0.04 2.15 2.02 2zcwA1 GLN 116 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 2zcwA1 GLN 116 HG2 -0.02 0.02 -0.16 -0.04 2.40 2.20 2zcwA1 GLN 116 HG3 -0.01 0.08 0.11 -0.04 2.39 2.52 2zcwA1 GLN 116 HE21 -0.01 0.29 -0.07 -0.04 6.97 7.13 2zcwA1 GLN 116 HE22 -0.02 0.54 -0.07 -0.04 7.69 8.10 2zcwA1 ARG 117 H -0.01 0.69 0.36 -0.55 8.46 8.94 2zcwA1 ARG 117 HA -0.01 0.07 0.49 -0.75 4.34 4.14 2zcwA1 ARG 117 HB2 -0.02 -0.02 0.19 -0.04 1.90 2.01 2zcwA1 ARG 117 HB3 -0.02 -0.17 0.13 -0.04 1.80 1.70 2zcwA1 ARG 117 HG2 -0.01 0.01 0.08 -0.04 1.67 1.71 2zcwA1 ARG 117 HG3 -0.01 0.31 0.19 -0.04 1.67 2.12 2zcwA1 ARG 117 HD2 -0.01 -0.16 0.11 -0.04 3.22 3.12 2zcwA1 ARG 117 HD3 -0.01 -0.05 0.07 -0.04 3.22 3.19 2zcwA1 LEU 118 H -0.02 0.12 0.19 -0.55 8.37 8.11 2zcwA1 LEU 118 HA -0.02 0.19 0.36 -0.75 4.35 4.12 2zcwA1 LEU 118 HB2 -0.02 0.08 0.14 -0.04 1.64 1.80 2zcwA1 LEU 118 HB3 -0.02 -0.09 0.12 -0.04 1.64 1.60 2zcwA1 LEU 118 HG -0.04 0.00 -0.28 -0.04 1.64 1.29 2zcwA1 LEU 118 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 2zcwA1 LEU 118 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 2zcwA1 LYS 119 H -0.03 0.03 -0.12 -0.55 8.42 7.74 2zcwA1 LYS 119 HA -0.06 0.03 0.35 -0.75 4.32 3.89 2zcwA1 LYS 119 HB2 -0.04 -0.05 0.09 -0.04 1.87 1.82 2zcwA1 LYS 119 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 2zcwA1 LYS 119 HG2 -0.13 0.08 -0.23 -0.04 1.46 1.14 2zcwA1 LYS 119 HG3 -0.09 -0.01 0.02 -0.04 1.46 1.34 2zcwA1 LYS 119 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.57 2zcwA1 LYS 119 HD3 -0.04 -0.00 -0.05 -0.04 1.68 1.54 2zcwA1 LYS 119 HE2 -0.15 0.03 -0.06 -0.04 2.99 2.76 2zcwA1 LYS 119 HE3 -0.06 -0.02 -0.08 -0.04 2.99 2.79 2zcwA1 ASN 120 H -0.04 0.04 -0.37 -0.55 8.53 7.61 2zcwA1 ASN 120 HA -0.08 -0.02 0.33 -0.75 4.76 4.24 2zcwA1 ASN 120 HB2 -0.03 0.07 0.01 -0.04 2.88 2.89 2zcwA1 ASN 120 HB3 -0.03 0.34 0.01 -0.04 2.79 3.06 2zcwA1 ASN 120 HD21 -0.03 -0.22 -0.04 -0.04 7.03 6.71 2zcwA1 ASN 120 HD22 -0.03 0.57 0.17 -0.04 7.74 8.41 2zcwA1 ARG 121 H -0.03 0.43 -0.23 -0.55 8.46 8.08 2zcwA1 ARG 121 HA -0.03 0.05 0.29 -0.75 4.34 3.90 2zcwA1 ARG 121 HB2 -0.03 0.03 0.10 -0.04 1.90 1.96 2zcwA1 ARG 121 HB3 -0.02 -0.06 0.08 -0.04 1.80 1.75 2zcwA1 ARG 121 HG2 -0.01 -0.07 -0.09 -0.04 1.67 1.46 2zcwA1 ARG 121 HG3 -0.02 0.19 -0.29 -0.04 1.67 1.51 2zcwA1 ARG 121 HD2 -0.01 -0.07 -0.12 -0.04 3.22 2.98 2zcwA1 ARG 121 HD3 -0.01 0.18 -0.44 -0.04 3.22 2.92 2zcwA1 ALA 123 HA -0.08 -0.15 0.29 -0.75 4.34 3.65 2zcwA1 ALA 123 HB3 -0.11 0.06 0.07 -0.04 1.41 1.38 2zcwA1 ALA 124 H -0.04 0.61 -0.90 -0.55 8.40 7.53 2zcwA1 ALA 124 HA -0.02 -0.03 0.45 -0.75 4.34 3.99 2zcwA1 ALA 124 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 2zcwA1 ALA 125 H -0.03 0.71 0.32 -0.55 8.40 8.86 2zcwA1 ALA 125 HA -0.02 0.04 0.38 -0.75 4.34 3.99 2zcwA1 ALA 125 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 2zcwA1 LEU 126 H -0.03 0.22 -0.36 -0.55 8.37 7.66 2zcwA1 LEU 126 HA -0.01 0.01 0.32 -0.75 4.35 3.92 2zcwA1 LEU 126 HB2 -0.02 0.18 0.04 -0.04 1.64 1.79 2zcwA1 LEU 126 HB3 -0.00 -0.04 -0.09 -0.04 1.64 1.46 2zcwA1 LEU 126 HG -0.03 0.01 -0.11 -0.04 1.64 1.47 2zcwA1 LEU 126 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 2zcwA1 LEU 126 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 2zcwA1 LEU 127 H -0.01 0.55 -0.20 -0.55 8.37 8.17 2zcwA1 LEU 127 HA 0.00 -0.01 0.38 -0.75 4.35 3.97 2zcwA1 LEU 127 HB2 -0.00 0.15 0.12 -0.04 1.64 1.87 2zcwA1 LEU 127 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 2zcwA1 LEU 127 HG -0.01 0.19 0.00 -0.04 1.64 1.79 2zcwA1 LEU 127 HD13 0.00 -0.03 -0.22 -0.04 0.93 0.64 2zcwA1 LEU 127 HD23 0.01 -0.04 -0.04 -0.04 0.89 0.79 2zcwA1 GLU 128 H -0.01 0.62 -0.16 -0.55 8.60 8.51 2zcwA1 GLU 128 HA -0.00 0.02 0.36 -0.75 4.29 3.91 2zcwA1 GLU 128 HB2 -0.01 0.06 0.08 -0.04 2.09 2.19 2zcwA1 GLU 128 HB3 -0.01 0.08 0.13 -0.04 1.99 2.15 2zcwA1 GLU 128 HG2 -0.01 -0.04 -0.24 -0.04 2.34 2.00 2zcwA1 GLU 128 HG3 -0.00 -0.03 0.00 -0.04 2.34 2.27 2zcwA1 LEU 129 H -0.01 0.60 -0.17 -0.55 8.37 8.24 2zcwA1 LEU 129 HA -0.01 -0.01 0.35 -0.75 4.35 3.93 2zcwA1 LEU 129 HB2 -0.00 0.12 0.04 -0.04 1.64 1.75 2zcwA1 LEU 129 HB3 -0.00 -0.08 -0.06 -0.04 1.64 1.46 2zcwA1 LEU 129 HG -0.01 0.15 0.02 -0.04 1.64 1.75 2zcwA1 LEU 129 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 2zcwA1 LEU 129 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 2zcwA1 SER 130 H 0.01 0.40 -0.51 -0.55 8.46 7.81 2zcwA1 SER 130 HA 0.02 -0.02 0.35 -0.75 4.49 4.08 2zcwA1 SER 130 HB2 0.02 -0.12 0.08 -0.04 3.95 3.88 2zcwA1 SER 130 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 2zcwA1 GLU 131 H 0.01 0.43 -0.59 -0.55 8.60 7.90 2zcwA1 GLU 131 HA 0.01 0.10 0.72 -0.75 4.29 4.37 2zcwA1 GLU 131 HB2 0.01 0.15 0.10 -0.04 2.09 2.31 2zcwA1 GLU 131 HB3 0.01 -0.09 0.18 -0.04 1.99 2.05 2zcwA1 GLU 131 HG2 0.01 -0.06 -0.06 -0.04 2.34 2.19 2zcwA1 GLU 131 HG3 0.01 0.21 -0.03 -0.04 2.34 2.49 2zcwA1 THR 132 H 0.01 0.40 -0.34 -0.55 8.28 7.80 2zcwA1 THR 132 HA 0.00 0.23 0.94 -0.75 4.39 4.81 2zcwA1 THR 132 HB -0.01 -0.05 0.11 -0.04 4.32 4.33 2zcwA1 THR 132 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 2zcwA1 PRO 133 HA -0.00 0.22 0.52 -0.51 4.44 4.67 2zcwA1 PRO 133 HB2 -0.02 -0.01 0.12 -0.04 2.28 2.33 2zcwA1 PRO 133 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 2zcwA1 PRO 133 HG2 -0.02 -0.00 -0.04 -0.04 2.03 1.93 2zcwA1 PRO 133 HG3 -0.01 -0.05 -0.06 -0.04 2.03 1.87 2zcwA1 PRO 133 HD2 -0.01 0.09 0.18 -0.04 3.68 3.89 2zcwA1 PRO 133 HD3 -0.00 0.17 0.13 -0.04 3.65 3.91 2zcwA1 LEU 134 H -0.01 0.05 -0.68 -0.55 8.37 7.19 2zcwA1 LEU 134 HA -0.03 0.08 0.59 -0.75 4.35 4.24 2zcwA1 LEU 134 HB2 -0.01 0.08 0.02 -0.04 1.64 1.69 2zcwA1 LEU 134 HB3 -0.01 0.04 0.16 -0.04 1.64 1.78 2zcwA1 LEU 134 HG -0.02 -0.10 -0.07 -0.04 1.64 1.41 2zcwA1 LEU 134 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 2zcwA1 LEU 134 HD23 -0.03 0.04 0.02 -0.04 0.89 0.88 2zcwA1 ALA 135 H 0.01 0.46 -0.17 -0.55 8.40 8.15 2zcwA1 ALA 135 HA 0.07 0.24 1.13 -0.75 4.34 5.03 2zcwA1 ALA 135 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 2zcwA1 HIS 136 H 0.27 0.50 0.37 -0.55 8.41 9.00 2zcwA1 HIS 136 HA 0.00 0.11 0.45 -0.75 4.63 4.44 2zcwA1 HIS 136 HB2 -0.00 -0.07 0.21 -0.04 3.26 3.36 2zcwA1 HIS 136 HB3 -0.00 0.15 -0.14 -0.04 3.20 3.16 2zcwA1 HIS 136 HD2 0.00 0.14 -0.04 -0.04 6.97 7.03 2zcwA1 HIS 136 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.58 2zcwA1 GLU 137 H -0.21 0.19 0.18 -0.55 8.60 8.21 2zcwA1 GLU 137 HA -0.16 0.33 1.15 -0.75 4.29 4.84 2zcwA1 GLU 137 HB2 -0.08 -0.01 -0.23 -0.04 2.09 1.73 2zcwA1 GLU 137 HB3 -0.05 0.03 -0.21 -0.04 1.99 1.71 2zcwA1 GLU 137 HG2 -0.04 0.04 -0.05 -0.04 2.34 2.24 2zcwA1 GLU 137 HG3 -0.11 -0.02 0.07 -0.04 2.34 2.25 2zcwA1 GLU 138 H -0.14 0.87 0.26 -0.55 8.60 9.04 2zcwA1 GLU 138 HA -0.14 0.09 0.79 -0.75 4.29 4.27 2zcwA1 GLU 138 HB2 -0.08 0.05 0.03 -0.04 2.09 2.05 2zcwA1 GLU 138 HB3 -0.07 -0.01 -0.01 -0.04 1.99 1.86 2zcwA1 GLU 138 HG2 -0.15 0.04 -0.04 -0.04 2.34 2.15 2zcwA1 GLU 138 HG3 -0.46 -0.03 -0.47 -0.04 2.34 1.33 2zcwA1 GLU 139 H -0.06 0.18 0.12 -0.55 8.60 8.29 2zcwA1 GLU 139 HA -0.03 0.03 0.33 -0.75 4.29 3.87 2zcwA1 GLU 139 HB2 -0.03 0.19 0.13 -0.04 2.09 2.34 2zcwA1 GLU 139 HB3 -0.02 0.01 0.16 -0.04 1.99 2.10 2zcwA1 GLU 139 HG2 -0.03 0.00 -0.03 -0.04 2.34 2.24 2zcwA1 GLU 139 HG3 -0.04 -0.12 -0.47 -0.04 2.34 1.67 2zcwA1 GLY 140 H -0.05 0.01 -0.38 -0.55 8.43 7.47 2zcwA1 GLY 140 HA2 -0.03 -0.02 0.21 -0.51 4.01 3.66 2zcwA1 GLY 140 HA3 -0.02 0.11 0.44 -0.51 4.01 4.03 2zcwA1 LYS 141 H -0.04 0.40 -0.38 -0.55 8.42 7.84 2zcwA1 LYS 141 HA -0.01 0.18 0.99 -0.75 4.32 4.72 2zcwA1 LYS 141 HB2 -0.02 0.01 -0.00 -0.04 1.87 1.82 2zcwA1 LYS 141 HB3 -0.00 0.20 0.04 -0.04 1.79 1.98 2zcwA1 LYS 141 HG2 -0.01 0.04 -0.30 -0.04 1.46 1.14 2zcwA1 LYS 141 HG3 -0.01 -0.07 -0.07 -0.04 1.46 1.27 2zcwA1 LYS 141 HD2 0.00 0.20 0.23 -0.04 1.69 2.07 2zcwA1 LYS 141 HD3 -0.01 0.07 0.07 -0.04 1.68 1.77 2zcwA1 LYS 141 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 2zcwA1 LYS 141 HE3 -0.00 -0.06 0.04 -0.04 2.99 2.93 2zcwA1 VAL 142 H -0.00 0.17 0.21 -0.55 8.24 8.07 2zcwA1 VAL 142 HA -0.01 0.19 0.61 -0.75 4.13 4.16 2zcwA1 VAL 142 HB 0.02 -0.09 0.18 -0.04 2.12 2.19 2zcwA1 VAL 142 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 2zcwA1 VAL 142 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 2zcwA1 VAL 143 H 0.04 0.75 0.45 -0.55 8.24 8.92 2zcwA1 VAL 143 HA 0.05 0.24 1.07 -0.75 4.13 4.73 2zcwA1 VAL 143 HB 0.10 -0.06 -0.00 -0.04 2.12 2.12 2zcwA1 VAL 143 HG13 0.10 -0.01 -0.25 -0.04 0.97 0.77 2zcwA1 VAL 143 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 2zcwA1 LEU 144 H 0.05 0.73 0.34 -0.55 8.37 8.95 2zcwA1 LEU 144 HA 0.05 0.25 0.93 -0.75 4.35 4.83 2zcwA1 LEU 144 HB2 0.03 -0.12 0.06 -0.04 1.64 1.58 2zcwA1 LEU 144 HB3 0.02 0.05 -0.15 -0.04 1.64 1.52 2zcwA1 LEU 144 HG 0.03 -0.01 -0.12 -0.04 1.64 1.50 2zcwA1 LEU 144 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 2zcwA1 LEU 144 HD23 0.03 0.02 -0.29 -0.04 0.89 0.60 2zcwA1 LYS 145 H 0.01 0.75 0.29 -0.55 8.42 8.92 2zcwA1 LYS 145 HA 0.03 0.12 0.81 -0.75 4.32 4.52 2zcwA1 LYS 145 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.91 2zcwA1 LYS 145 HB3 -0.02 0.08 0.32 -0.04 1.79 2.14 2zcwA1 LYS 145 HG2 -0.00 -0.07 -0.14 -0.04 1.46 1.20 2zcwA1 LYS 145 HG3 0.00 0.02 0.03 -0.04 1.46 1.46 2zcwA1 LYS 145 HD2 -0.04 0.00 0.03 -0.04 1.69 1.65 2zcwA1 LYS 145 HD3 -0.03 0.02 0.06 -0.04 1.68 1.69 2zcwA1 LYS 145 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2zcwA1 LYS 145 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.93 2zcwA1 ALA 146 H 0.04 0.56 0.16 -0.55 8.40 8.61 2zcwA1 ALA 146 HA 0.01 -0.02 0.50 -0.75 4.34 4.08 2zcwA1 ALA 146 HB3 0.02 0.03 -0.20 -0.04 1.41 1.21 2zcwA1 THR 147 H 0.02 0.11 0.11 -0.55 8.28 7.98 2zcwA1 THR 147 HA 0.06 0.13 0.53 -0.75 4.39 4.36 2zcwA1 THR 147 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 2zcwA1 THR 147 HG23 0.00 0.06 0.06 -0.04 1.22 1.30 2zcwA1 HIS 148 H 0.12 0.18 0.14 -0.55 8.41 8.31 2zcwA1 HIS 148 HA -0.01 0.18 0.37 -0.75 4.63 4.42 2zcwA1 HIS 148 HB2 -0.01 -0.02 0.10 -0.04 3.26 3.29 2zcwA1 HIS 148 HB3 -0.01 0.03 -0.01 -0.04 3.20 3.16 2zcwA1 HIS 148 HD2 -0.00 0.02 -0.16 -0.04 6.97 6.79 2zcwA1 HIS 148 HE1 -0.00 0.07 -0.01 -0.04 7.75 7.76 2zcwA1 ASP 149 H 0.06 0.09 -0.16 -0.55 8.40 7.84 2zcwA1 ASP 149 HA 0.03 0.07 0.44 -0.75 4.63 4.41 2zcwA1 ASP 149 HB2 0.01 -0.00 0.04 -0.04 2.71 2.72 2zcwA1 ASP 149 HB3 0.00 0.09 0.01 -0.04 2.70 2.76 2zcwA1 GLU 150 H 0.02 0.04 -0.36 -0.55 8.60 7.76 2zcwA1 GLU 150 HA -0.01 0.11 0.43 -0.75 4.29 4.06 2zcwA1 GLU 150 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 2zcwA1 GLU 150 HB3 -0.01 0.10 -0.00 -0.04 1.99 2.04 2zcwA1 GLU 150 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.33 2zcwA1 GLU 150 HG3 -0.00 -0.15 0.02 -0.04 2.34 2.17 2zcwA1 LEU 151 H 0.01 0.40 -0.30 -0.55 8.37 7.94 2zcwA1 LEU 151 HA -0.02 0.10 0.32 -0.75 4.35 4.00 2zcwA1 LEU 151 HB2 -0.05 0.01 0.00 -0.04 1.64 1.56 2zcwA1 LEU 151 HB3 -0.06 0.01 -0.12 -0.04 1.64 1.44 2zcwA1 LEU 151 HG 0.01 0.12 -0.24 -0.04 1.64 1.49 2zcwA1 LEU 151 HD13 -0.07 -0.02 -0.21 -0.04 0.93 0.60 2zcwA1 LEU 151 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.66 2zcwA1 ALA 152 H -0.01 0.39 -0.38 -0.55 8.40 7.85 2zcwA1 ALA 152 HA -0.02 -0.01 0.23 -0.75 4.34 3.78 2zcwA1 ALA 152 HB3 -0.00 0.05 -0.18 -0.04 1.41 1.24 2zcwA1 ALA 153 H -0.01 0.36 -0.27 -0.55 8.40 7.93 2zcwA1 ALA 153 HA -0.01 0.21 0.55 -0.75 4.34 4.34 2zcwA1 ALA 153 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 2zcwA1 ALA 154 H -0.02 0.32 -0.38 -0.55 8.40 7.78 2zcwA1 ALA 154 HA -0.02 0.01 0.43 -0.75 4.34 4.01 2zcwA1 ALA 154 HB3 -0.02 0.02 0.04 -0.04 1.41 1.42 2zcwA1 VAL 155 H -0.02 0.34 -0.18 -0.55 8.24 7.83 2zcwA1 VAL 155 HA -0.02 0.25 0.89 -0.75 4.13 4.50 2zcwA1 VAL 155 HB -0.02 0.00 0.11 -0.04 2.12 2.17 2zcwA1 VAL 155 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2zcwA1 VAL 155 HG23 -0.03 0.04 -0.10 -0.04 0.95 0.82 2zcwA1 GLY 156 H -0.01 0.18 -0.37 -0.55 8.43 7.69 2zcwA1 GLY 156 HA2 -0.00 -0.00 0.38 -0.51 4.01 3.87 2zcwA1 GLY 156 HA3 -0.00 0.04 0.42 -0.51 4.01 3.96 2zcwA1 SER 157 H -0.01 0.48 0.03 -0.55 8.46 8.41 2zcwA1 SER 157 HA -0.01 0.21 0.81 -0.75 4.49 4.75 2zcwA1 SER 157 HB2 -0.02 0.17 -0.15 -0.04 3.95 3.91 2zcwA1 SER 157 HB3 -0.02 -0.04 -0.02 -0.04 3.93 3.80 2zcwA1 VAL 158 H -0.01 0.12 0.17 -0.55 8.24 7.97 2zcwA1 VAL 158 HA -0.00 0.29 0.92 -0.75 4.13 4.59 2zcwA1 VAL 158 HB 0.00 -0.09 0.10 -0.04 2.12 2.09 2zcwA1 VAL 158 HG13 -0.00 0.05 -0.12 -0.04 0.97 0.86 2zcwA1 VAL 158 HG23 -0.00 -0.05 0.02 -0.04 0.95 0.87 2zcwA1 ARG 159 H 0.01 0.23 0.13 -0.55 8.46 8.27 2zcwA1 ARG 159 HA 0.02 0.10 0.27 -0.75 4.34 3.98 2zcwA1 ARG 159 HB2 0.02 0.05 0.10 -0.04 1.90 2.03 2zcwA1 ARG 159 HB3 0.02 -0.00 0.12 -0.04 1.80 1.90 2zcwA1 ARG 159 HG2 0.05 0.02 -0.34 -0.04 1.67 1.35 2zcwA1 ARG 159 HG3 0.07 -0.07 -0.07 -0.04 1.67 1.56 2zcwA1 ARG 159 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 2zcwA1 ARG 159 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 2zcwA1 GLU 160 H 0.01 0.13 -0.12 -0.55 8.60 8.07 2zcwA1 GLU 160 HA 0.02 0.08 0.38 -0.75 4.29 4.03 2zcwA1 GLU 160 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2zcwA1 GLU 160 HB3 0.00 -0.01 0.06 -0.04 1.99 2.00 2zcwA1 GLU 160 HG2 0.00 0.02 -0.30 -0.04 2.34 2.03 2zcwA1 GLU 160 HG3 0.01 0.00 0.02 -0.04 2.34 2.33 2zcwA1 THR 161 H -0.00 0.12 -0.15 -0.55 8.28 7.70 2zcwA1 THR 161 HA -0.01 0.09 0.44 -0.75 4.39 4.16 2zcwA1 THR 161 HB -0.01 0.02 0.10 -0.04 4.32 4.39 2zcwA1 THR 161 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 2zcwA1 VAL 162 H -0.02 0.43 -0.18 -0.55 8.24 7.92 2zcwA1 VAL 162 HA -0.07 0.09 0.39 -0.75 4.13 3.79 2zcwA1 VAL 162 HB -0.04 0.06 0.05 -0.04 2.12 2.15 2zcwA1 VAL 162 HG13 -0.19 0.00 -0.21 -0.04 0.97 0.53 2zcwA1 VAL 162 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 2zcwA1 THR 163 H -0.00 0.59 -0.09 -0.55 8.28 8.24 2zcwA1 THR 163 HA -0.04 -0.01 0.37 -0.75 4.39 3.96 2zcwA1 THR 163 HB 0.05 0.14 0.15 -0.04 4.32 4.62 2zcwA1 THR 163 HG23 0.12 -0.01 -0.06 -0.04 1.22 1.23 2zcwA1 LYS 164 H -0.00 0.42 -0.26 -0.55 8.42 8.02 2zcwA1 LYS 164 HA 0.01 0.04 0.47 -0.75 4.32 4.08 2zcwA1 LYS 164 HB2 -0.01 0.11 0.15 -0.04 1.87 2.09 2zcwA1 LYS 164 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.75 2zcwA1 LYS 164 HG2 0.01 -0.03 0.03 -0.04 1.46 1.42 2zcwA1 LYS 164 HG3 0.01 0.15 0.09 -0.04 1.46 1.66 2zcwA1 LYS 164 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2zcwA1 LYS 164 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 2zcwA1 LYS 164 HE2 0.01 0.00 -0.01 -0.04 2.99 2.94 2zcwA1 LYS 164 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 2zcwA1 VAL 165 H -0.03 0.46 -0.13 -0.55 8.24 7.98 2zcwA1 VAL 165 HA -0.03 0.02 0.45 -0.75 4.13 3.82 2zcwA1 VAL 165 HB -0.06 0.08 0.13 -0.04 2.12 2.23 2zcwA1 VAL 165 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.71 2zcwA1 VAL 165 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 2zcwA1 ILE 166 H -0.09 0.67 -0.11 -0.55 8.25 8.18 2zcwA1 ILE 166 HA -0.05 0.04 0.37 -0.75 4.18 3.79 2zcwA1 ILE 166 HB -0.17 0.07 0.10 -0.04 1.89 1.84 2zcwA1 ILE 166 HG12 -0.21 0.15 -0.01 -0.04 1.49 1.37 2zcwA1 ILE 166 HG13 -0.45 -0.09 -0.10 -0.04 1.21 0.53 2zcwA1 ILE 166 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 2zcwA1 ILE 166 HD13 -0.09 0.00 -0.10 -0.04 0.88 0.66 2zcwA1 GLY 167 H 0.00 0.49 -0.26 -0.55 8.43 8.12 2zcwA1 GLY 167 HA2 0.04 -0.00 0.41 -0.51 4.01 3.94 2zcwA1 GLY 167 HA3 0.03 0.08 0.32 -0.51 4.01 3.93 2zcwA1 GLU 168 H 0.01 0.48 -0.18 -0.55 8.60 8.35 2zcwA1 GLU 168 HA 0.03 0.03 0.50 -0.75 4.29 4.10 2zcwA1 GLU 168 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 2zcwA1 GLU 168 HB3 0.00 0.11 0.18 -0.04 1.99 2.24 2zcwA1 GLU 168 HG2 0.04 0.01 -0.20 -0.04 2.34 2.14 2zcwA1 GLU 168 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35 2zcwA1 LEU 169 H 0.01 0.61 -0.07 -0.55 8.37 8.38 2zcwA1 LEU 169 HA 0.15 0.02 0.41 -0.75 4.35 4.18 2zcwA1 LEU 169 HB2 0.00 0.11 0.12 -0.04 1.64 1.83 2zcwA1 LEU 169 HB3 0.04 -0.11 -0.02 -0.04 1.64 1.51 2zcwA1 LEU 169 HG -0.07 0.07 0.06 -0.04 1.64 1.66 2zcwA1 LEU 169 HD13 -0.09 0.01 -0.06 -0.04 0.93 0.75 2zcwA1 LEU 169 HD23 -0.36 -0.00 0.00 -0.04 0.89 0.49 2zcwA1 ALA 170 H 0.05 0.46 -0.38 -0.55 8.40 7.99 2zcwA1 ALA 170 HA 0.07 0.19 0.54 -0.75 4.34 4.38 2zcwA1 ALA 170 HB3 0.05 0.01 0.09 -0.04 1.41 1.51 2zcwA1 ARG 171 H 0.05 0.59 0.05 -0.55 8.46 8.60 2zcwA1 ARG 171 HA 0.03 0.02 0.43 -0.75 4.34 4.06 2zcwA1 ARG 171 HB2 0.03 0.06 0.20 -0.04 1.90 2.15 2zcwA1 ARG 171 HB3 0.02 -0.05 0.05 -0.04 1.80 1.79 2zcwA1 ARG 171 HG2 0.02 -0.04 0.08 -0.04 1.67 1.69 2zcwA1 ARG 171 HG3 0.03 0.14 0.12 -0.04 1.67 1.92 2zcwA1 ARG 171 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 2zcwA1 ARG 171 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 2zcwA1 GLU 172 H 0.08 0.42 -0.34 -0.55 8.60 8.21 2zcwA1 GLU 172 HA 0.00 0.08 0.61 -0.75 4.29 4.23 2zcwA1 GLU 172 HB2 0.25 0.01 0.08 -0.04 2.09 2.39 2zcwA1 GLU 172 HB3 0.04 -0.06 0.11 -0.04 1.99 2.04 2zcwA1 GLU 172 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.31 2zcwA1 GLU 172 HG3 0.08 0.19 0.06 -0.04 2.34 2.64 2zcwA1 GLY 173 H 0.03 0.40 -0.38 -0.55 8.43 7.94 2zcwA1 GLY 173 HA2 -0.01 0.09 0.32 -0.51 4.01 3.89 2zcwA1 GLY 173 HA3 -0.08 0.10 0.67 -0.51 4.01 4.19 2zcwA1 TYR 174 H 0.17 0.48 0.11 -0.55 8.29 8.49 2zcwA1 TYR 174 HA 0.00 0.02 0.60 -0.75 4.56 4.43 2zcwA1 TYR 174 HB2 0.00 0.07 0.12 -0.04 3.06 3.21 2zcwA1 TYR 174 HB3 0.00 -0.06 0.00 -0.04 2.98 2.89 2zcwA1 TYR 174 HD2 -0.00 0.02 0.01 -0.04 7.15 7.14 2zcwA1 TYR 174 HE2 -0.00 -0.03 -0.12 -0.04 6.85 6.66 2zcwA1 ILE 175 H 0.12 0.32 -0.00 -0.55 8.25 8.14 2zcwA1 ILE 175 HA 0.06 0.12 0.93 -0.75 4.18 4.54 2zcwA1 ILE 175 HB 0.05 0.09 0.05 -0.04 1.89 2.04 2zcwA1 ILE 175 HG12 0.08 -0.09 -0.40 -0.04 1.49 1.05 2zcwA1 ILE 175 HG13 0.06 -0.01 -0.55 -0.04 1.21 0.66 2zcwA1 ILE 175 HG23 0.06 -0.04 -0.28 -0.04 0.93 0.63 2zcwA1 ILE 175 HD13 0.02 0.03 -0.12 -0.04 0.88 0.77 2zcwA1 ARG 176 H 0.05 0.60 0.38 -0.55 8.46 8.93 2zcwA1 ARG 176 HA 0.05 0.15 0.76 -0.75 4.34 4.54 2zcwA1 ARG 176 HB2 0.04 -0.01 0.08 -0.04 1.90 1.96 2zcwA1 ARG 176 HB3 0.05 -0.01 -0.01 -0.04 1.80 1.79 2zcwA1 ARG 176 HG2 0.03 0.06 0.07 -0.04 1.67 1.79 2zcwA1 ARG 176 HG3 0.03 0.02 -0.21 -0.04 1.67 1.47 2zcwA1 ARG 176 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.13 2zcwA1 ARG 176 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 2zcwA1 SER 177 H 0.07 0.24 0.16 -0.55 8.46 8.38 2zcwA1 SER 177 HA 0.09 0.29 1.06 -0.75 4.49 5.18 2zcwA1 SER 177 HB2 0.09 0.04 -0.13 -0.04 3.95 3.92 2zcwA1 SER 177 HB3 0.10 -0.01 0.02 -0.04 3.93 3.99 2zcwA1 GLY 178 H 0.11 0.68 0.27 -0.55 8.43 8.94 2zcwA1 GLY 178 HA2 0.01 -0.04 0.41 -0.51 4.01 3.87 2zcwA1 GLY 178 HA3 0.20 0.15 0.47 -0.51 4.01 4.31 2zcwA1 TYR 179 H -0.24 0.15 0.16 -0.55 8.29 7.81 2zcwA1 TYR 179 HA -0.02 0.02 0.35 -0.75 4.56 4.15 2zcwA1 TYR 179 HB2 0.00 0.17 -0.07 -0.04 3.06 3.12 2zcwA1 TYR 179 HB3 -0.00 0.03 0.16 -0.04 2.98 3.13 2zcwA1 TYR 179 HD2 -0.00 -0.05 -0.20 -0.04 7.15 6.87 2zcwA1 TYR 179 HE2 -0.00 0.03 -0.02 -0.04 6.85 6.81 2zcwA1 GLY 180 H -0.00 -0.00 -0.18 -0.55 8.43 7.70 2zcwA1 GLY 180 HA2 0.02 -0.12 0.22 -0.51 4.01 3.62 2zcwA1 GLY 180 HA3 0.03 0.07 0.38 -0.51 4.01 3.99 2zcwA1 LYS 181 H 0.10 0.29 -0.30 -0.55 8.42 7.95 2zcwA1 LYS 181 HA 0.06 0.27 1.07 -0.75 4.32 4.97 2zcwA1 LYS 181 HB2 0.09 0.04 -0.04 -0.04 1.87 1.92 2zcwA1 LYS 181 HB3 0.07 -0.01 -0.04 -0.04 1.79 1.77 2zcwA1 LYS 181 HG2 0.05 0.02 -0.13 -0.04 1.46 1.37 2zcwA1 LYS 181 HG3 0.07 0.07 -0.43 -0.04 1.46 1.13 2zcwA1 LYS 181 HD2 0.04 -0.03 -0.11 -0.04 1.69 1.56 2zcwA1 LYS 181 HD3 0.06 -0.02 -0.14 -0.04 1.68 1.54 2zcwA1 LYS 181 HE2 0.03 0.00 -0.08 -0.04 2.99 2.89 2zcwA1 LYS 181 HE3 0.04 0.05 -0.05 -0.04 2.99 2.98 2zcwA1 ILE 182 H 0.06 0.60 0.32 -0.55 8.25 8.67 2zcwA1 ILE 182 HA 0.07 0.20 1.05 -0.75 4.18 4.75 2zcwA1 ILE 182 HB 0.04 -0.04 0.09 -0.04 1.89 1.93 2zcwA1 ILE 182 HG12 0.07 0.02 -0.37 -0.04 1.49 1.17 2zcwA1 ILE 182 HG13 0.03 -0.02 -0.15 -0.04 1.21 1.03 2zcwA1 ILE 182 HG23 0.03 0.00 -0.19 -0.04 0.93 0.74 2zcwA1 ILE 182 HD13 0.08 0.01 -0.05 -0.04 0.88 0.88 2zcwA1 GLN 183 H 0.05 0.67 0.30 -0.55 8.47 8.94 2zcwA1 GLN 183 HA 0.03 0.32 1.09 -0.75 4.36 5.05 2zcwA1 GLN 183 HB2 0.03 -0.04 -0.04 -0.04 2.15 2.06 2zcwA1 GLN 183 HB3 0.03 -0.12 0.12 -0.04 2.02 2.01 2zcwA1 GLN 183 HG2 0.01 0.02 -0.34 -0.04 2.40 2.05 2zcwA1 GLN 183 HG3 0.01 0.14 -0.12 -0.04 2.39 2.37 2zcwA1 GLN 183 HE21 -0.01 -0.07 -0.10 -0.04 6.97 6.74 2zcwA1 GLN 183 HE22 -0.02 0.13 -0.07 -0.04 7.69 7.69 2zcwA1 LEU 184 H 0.02 0.70 0.25 -0.55 8.37 8.79 2zcwA1 LEU 184 HA 0.04 0.09 0.77 -0.75 4.35 4.51 2zcwA1 LEU 184 HB2 0.02 -0.07 0.16 -0.04 1.64 1.72 2zcwA1 LEU 184 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.57 2zcwA1 LEU 184 HG 0.03 0.07 -0.07 -0.04 1.64 1.63 2zcwA1 LEU 184 HD13 0.02 0.01 -0.11 -0.04 0.93 0.81 2zcwA1 LEU 184 HD23 0.03 -0.01 -0.25 -0.04 0.89 0.61 2zcwA1 LEU 185 H 0.05 0.61 0.37 -0.55 8.37 8.86 2zcwA1 LEU 185 HA 0.01 0.14 0.81 -0.75 4.35 4.55 2zcwA1 LEU 185 HB2 0.02 0.19 -0.12 -0.04 1.64 1.69 2zcwA1 LEU 185 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 2zcwA1 LEU 185 HG 0.03 -0.04 -0.26 -0.04 1.64 1.33 2zcwA1 LEU 185 HD13 0.01 0.00 -0.22 -0.04 0.93 0.69 2zcwA1 LEU 185 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 2zcwA1 ASP 186 H 0.07 0.45 0.21 -0.55 8.40 8.58 2zcwA1 ASP 186 HA 0.01 0.17 0.98 -0.75 4.63 5.04 2zcwA1 ASP 186 HB2 -0.06 0.20 0.03 -0.04 2.71 2.83 2zcwA1 ASP 186 HB3 0.03 0.01 0.26 -0.04 2.70 2.96 2zcwA1 LEU 187 H 0.03 0.31 -0.00 -0.55 8.37 8.16 2zcwA1 LEU 187 HA 0.05 0.11 0.41 -0.75 4.35 4.16 2zcwA1 LEU 187 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 2zcwA1 LEU 187 HB3 0.02 0.05 0.00 -0.04 1.64 1.67 2zcwA1 LEU 187 HG 0.02 0.04 -0.05 -0.04 1.64 1.62 2zcwA1 LEU 187 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 2zcwA1 LEU 187 HD23 0.02 0.00 -0.04 -0.04 0.89 0.84 2zcwA1 LYS 188 H 0.03 0.13 -0.06 -0.55 8.42 7.96 2zcwA1 LYS 188 HA 0.03 0.13 0.43 -0.75 4.32 4.15 2zcwA1 LYS 188 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 2zcwA1 LYS 188 HB3 0.02 -0.00 0.05 -0.04 1.79 1.81 2zcwA1 LYS 188 HG2 0.02 0.01 -0.11 -0.04 1.46 1.34 2zcwA1 LYS 188 HG3 0.02 0.02 0.05 -0.04 1.46 1.50 2zcwA1 LYS 188 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 2zcwA1 LYS 188 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2zcwA1 LYS 188 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 2zcwA1 LYS 188 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2zcwA1 GLY 189 H 0.07 0.07 -0.29 -0.55 8.43 7.73 2zcwA1 GLY 189 HA2 0.13 0.06 0.39 -0.51 4.01 4.09 2zcwA1 GLY 189 HA3 0.21 0.09 0.26 -0.51 4.01 4.06 2zcwA1 LEU 190 H 0.15 0.47 -0.14 -0.55 8.37 8.30 2zcwA1 LEU 190 HA -0.07 0.04 0.47 -0.75 4.35 4.04 2zcwA1 LEU 190 HB2 0.05 0.06 0.15 -0.04 1.64 1.86 2zcwA1 LEU 190 HB3 -0.01 0.04 0.00 -0.04 1.64 1.64 2zcwA1 LEU 190 HG 0.20 0.09 0.08 -0.04 1.64 1.96 2zcwA1 LEU 190 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2zcwA1 LEU 190 HD23 -0.13 -0.01 -0.00 -0.04 0.89 0.71 2zcwA1 LYS 191 H 0.04 0.46 -0.23 -0.55 8.42 8.14 2zcwA1 LYS 191 HA 0.01 0.05 0.36 -0.75 4.32 3.98 2zcwA1 LYS 191 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 2zcwA1 LYS 191 HB3 0.02 0.10 0.15 -0.04 1.79 2.03 2zcwA1 LYS 191 HG2 0.01 -0.00 -0.21 -0.04 1.46 1.22 2zcwA1 LYS 191 HG3 0.01 -0.00 0.00 -0.04 1.46 1.43 2zcwA1 LYS 191 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2zcwA1 LYS 191 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2zcwA1 LYS 191 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 2zcwA1 LYS 191 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 2zcwA1 GLU 192 H 0.04 0.41 -0.24 -0.55 8.60 8.26 2zcwA1 GLU 192 HA 0.02 0.02 0.38 -0.75 4.29 3.95 2zcwA1 GLU 192 HB2 0.07 0.12 0.14 -0.04 2.09 2.38 2zcwA1 GLU 192 HB3 0.04 -0.05 0.01 -0.04 1.99 1.94 2zcwA1 GLU 192 HG2 0.03 -0.04 0.01 -0.04 2.34 2.29 2zcwA1 GLU 192 HG3 0.04 0.22 0.09 -0.04 2.34 2.64 2zcwA1 LEU 193 H 0.00 0.38 -0.25 -0.55 8.37 7.96 2zcwA1 LEU 193 HA -0.03 -0.03 0.44 -0.75 4.35 3.98 2zcwA1 LEU 193 HB2 -0.12 0.14 0.18 -0.04 1.64 1.80 2zcwA1 LEU 193 HB3 -0.12 -0.01 -0.02 -0.04 1.64 1.45 2zcwA1 LEU 193 HG -0.11 0.12 0.04 -0.04 1.64 1.64 2zcwA1 LEU 193 HD13 -0.65 -0.02 -0.05 -0.04 0.93 0.18 2zcwA1 LEU 193 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.72 2zcwA1 ALA 194 H -0.03 0.54 -0.12 -0.55 8.40 8.24 2zcwA1 ALA 194 HA -0.03 0.19 0.39 -0.75 4.34 4.13 2zcwA1 ALA 194 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.32 2zcwA1 GLU 195 H -0.00 0.31 -0.48 -0.55 8.60 7.88 2zcwA1 GLU 195 HA -0.00 0.12 0.70 -0.75 4.29 4.36 2zcwA1 GLU 195 HB2 0.00 0.05 0.05 -0.04 2.09 2.15 2zcwA1 GLU 195 HB3 0.00 -0.10 0.13 -0.04 1.99 1.98 2zcwA1 GLU 195 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.22 2zcwA1 GLU 195 HG3 0.00 0.11 -0.07 -0.04 2.34 2.33 2zcwA1 SER 196 H -0.01 0.49 -0.37 -0.55 8.46 8.02 2zcwA1 SER 196 HA -0.00 0.11 0.93 -0.75 4.49 4.78 2zcwA1 SER 196 HB2 0.00 0.03 0.01 -0.04 3.95 3.95 2zcwA1 SER 196 HB3 -0.01 0.13 0.15 -0.04 3.93 4.17 2zcwA1 ARG 197 H -0.00 0.12 0.15 -0.55 8.46 8.17 2zcwA1 ARG 197 HA -0.01 0.11 0.46 -0.75 4.34 4.15 2zcwA1 ARG 197 HB2 -0.00 -0.06 0.13 -0.04 1.90 1.92 2zcwA1 ARG 197 HB3 -0.01 0.18 0.16 -0.04 1.80 2.09 2zcwA1 ARG 197 HG2 -0.00 0.04 -0.07 -0.04 1.67 1.60 2zcwA1 ARG 197 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.60 2zcwA1 ARG 197 HD2 -0.00 -0.07 0.05 -0.04 3.22 3.15 2zcwA1 ARG 197 HD3 -0.00 0.13 0.08 -0.04 3.22 3.38 2zcwA1 GLY 198 H -0.01 -0.02 -0.26 -0.55 8.43 7.60 2zcwA1 GLY 198 HA2 -0.01 0.06 0.11 -0.51 4.01 3.67 2zcwA1 GLY 198 HA3 -0.01 0.13 0.57 -0.51 4.01 4.19