============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 8 0.840 2.388 -22.431 21.731 -99.200 -91.000 TYR 10 0.840 6.049 -17.417 20.003 -99.200 -91.000 PHE 24 1.000 1.861 -9.045 18.056 -99.200 -91.000 HIS 28 0.900 -4.271 -19.665 17.901 -99.200 -91.000 PHE 34 1.000 -3.279 -22.966 24.847 -99.200 -91.000 TYR 37 0.840 4.792 -12.884 25.971 -99.200 -91.000 HIS 43 0.900 -3.955 -12.401 27.692 -99.200 -91.000 TRP 48 1.040 -9.059 -25.239 27.000 -99.200 -91.000 TRP6 48 1.020 -6.768 -25.557 27.496 -99.200 -91.000 HIS 53 0.900 -3.791 -25.888 32.116 -99.200 -91.000 PHE 61 1.000 2.948 -17.437 24.480 -99.200 -91.000 HIS 100 0.900 6.095 -23.978 8.315 -99.200 -91.000 TYR 101 0.840 11.554 -18.653 11.740 -99.200 -91.000 TYR 103 0.840 12.362 -13.035 8.284 -99.200 -91.000 TYR 130 0.840 -2.484 -27.459 26.911 -99.200 -91.000 PHE 161 1.000 -27.203 -16.058 12.703 -99.200 -91.000 TYR 165 0.840 -20.621 -22.057 17.710 -99.200 -91.000 TYR 166 0.840 -14.703 -22.288 24.186 -99.200 -91.000 TRP 174 1.040 -30.082 -24.365 5.907 -99.200 -91.000 TRP6 174 1.020 -32.095 -24.824 7.091 -99.200 -91.000 TRP 175 1.040 -27.934 -32.046 6.155 -99.200 -91.000 TRP6 175 1.020 -26.797 -33.812 5.074 -99.200 -91.000 HIS 191 0.900 -16.867 -21.700 4.620 -99.200 -91.000 HIS 192 0.900 -19.795 -15.021 4.512 -99.200 -91.000 TYR 202 0.840 -15.577 -18.628 18.802 -99.200 -91.000 HIS 205 0.900 -24.689 -16.163 8.781 -99.200 -91.000 TYR 209 0.840 -30.725 -17.983 -0.826 -99.200 -91.000 HIS 216 0.900 -43.802 -26.156 7.348 -99.200 -91.000 TYR 218 0.840 -35.330 -27.010 1.731 -99.200 -91.000 TRP 236 1.040 -39.572 -20.743 9.775 -99.200 -91.000 TRP6 236 1.020 -41.697 -20.642 8.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pqzA1 GLY 5 HA2 -0.01 -0.12 0.22 -0.51 4.01 3.59 1pqzA1 GLY 5 HA3 -0.01 0.01 0.16 -0.51 4.01 3.65 1pqzA1 SER 6 H -0.01 0.05 0.06 -0.55 8.46 8.02 1pqzA1 SER 6 HA -0.01 0.02 0.34 -0.75 4.49 4.09 1pqzA1 SER 6 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 1pqzA1 SER 6 HB3 -0.01 -0.11 0.13 -0.04 3.93 3.90 1pqzA1 GLU 7 H -0.02 0.16 0.11 -0.55 8.60 8.31 1pqzA1 GLU 7 HA -0.03 0.01 0.25 -0.75 4.29 3.76 1pqzA1 GLU 7 HB2 -0.03 0.47 0.01 -0.04 2.09 2.49 1pqzA1 GLU 7 HB3 -0.05 -0.16 0.07 -0.04 1.99 1.82 1pqzA1 GLU 7 HG2 -0.08 -0.02 -0.02 -0.04 2.34 2.18 1pqzA1 GLU 7 HG3 -0.05 -0.01 -0.17 -0.04 2.34 2.06 1pqzA1 SER 8 H -0.01 -0.18 -0.56 -0.55 8.46 7.16 1pqzA1 SER 8 HA -0.00 0.07 0.30 -0.75 4.49 4.10 1pqzA1 SER 8 HB2 -0.01 0.17 0.02 -0.04 3.95 4.09 1pqzA1 SER 8 HB3 -0.00 -0.10 -0.01 -0.04 3.93 3.78 1pqzA1 GLY 9 H 0.00 0.08 0.21 -0.55 8.43 8.18 1pqzA1 GLY 9 HA2 0.00 -0.02 0.43 -0.51 4.01 3.91 1pqzA1 GLY 9 HA3 0.01 0.23 0.76 -0.51 4.01 4.50 1pqzA1 LEU 10 H 0.03 0.45 0.27 -0.55 8.37 8.58 1pqzA1 LEU 10 HA 0.04 0.27 0.92 -0.75 4.35 4.83 1pqzA1 LEU 10 HB2 0.05 -0.06 0.13 -0.04 1.64 1.73 1pqzA1 LEU 10 HB3 0.09 0.01 0.09 -0.04 1.64 1.80 1pqzA1 LEU 10 HG 0.14 -0.03 -0.01 -0.04 1.64 1.70 1pqzA1 LEU 10 HD13 0.16 0.00 -0.04 -0.04 0.93 1.01 1pqzA1 LEU 10 HD23 0.06 0.06 -0.07 -0.04 0.89 0.90 1pqzA1 ARG 11 H 0.01 0.48 0.24 -0.55 8.46 8.64 1pqzA1 ARG 11 HA 0.03 0.29 1.04 -0.75 4.34 4.95 1pqzA1 ARG 11 HB2 0.02 -0.03 -0.11 -0.04 1.90 1.74 1pqzA1 ARG 11 HB3 0.01 0.09 -0.22 -0.04 1.80 1.64 1pqzA1 ARG 11 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.58 1pqzA1 ARG 11 HG3 0.02 -0.07 -0.14 -0.04 1.67 1.43 1pqzA1 ARG 11 HD2 -0.09 0.01 -0.08 -0.04 3.22 3.02 1pqzA1 ARG 11 HD3 -0.34 -0.03 -0.11 -0.04 3.22 2.71 1pqzA1 TYR 12 H 0.20 0.36 0.10 -0.55 8.29 8.39 1pqzA1 TYR 12 HA 0.10 0.36 1.12 -0.75 4.56 5.39 1pqzA1 TYR 12 HB2 0.16 -0.01 0.16 -0.04 3.06 3.34 1pqzA1 TYR 12 HB3 -0.14 -0.02 -0.04 -0.04 2.98 2.73 1pqzA1 TYR 12 HD2 -0.08 0.15 -0.09 -0.04 7.15 7.09 1pqzA1 TYR 12 HE2 -0.07 -0.01 -0.09 -0.04 6.85 6.63 1pqzA1 ALA 13 H 0.15 0.56 0.34 -0.55 8.40 8.91 1pqzA1 ALA 13 HA 0.11 0.21 1.04 -0.75 4.34 4.94 1pqzA1 ALA 13 HB3 0.10 -0.01 0.07 -0.04 1.41 1.53 1pqzA1 TYR 14 H 0.20 0.92 0.43 -0.55 8.29 9.29 1pqzA1 TYR 14 HA 0.01 0.18 1.07 -0.75 4.56 5.06 1pqzA1 TYR 14 HB2 -0.03 0.04 0.19 -0.04 3.06 3.22 1pqzA1 TYR 14 HB3 -0.02 0.01 -0.08 -0.04 2.98 2.85 1pqzA1 TYR 14 HD2 0.07 0.04 -0.14 -0.04 7.15 7.07 1pqzA1 TYR 14 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 1pqzA1 THR 15 H -0.30 0.72 0.46 -0.55 8.28 8.61 1pqzA1 THR 15 HA -0.19 0.27 1.23 -0.75 4.39 4.94 1pqzA1 THR 15 HB -2.29 0.01 0.13 -0.04 4.32 2.12 1pqzA1 THR 15 HG23 -0.16 -0.02 -0.13 -0.04 1.22 0.87 1pqzA1 LEU 16 H -0.09 0.83 0.39 -0.55 8.37 8.94 1pqzA1 LEU 16 HA -0.01 0.34 1.04 -0.75 4.35 4.96 1pqzA1 LEU 16 HB2 0.01 -0.03 -0.12 -0.04 1.64 1.46 1pqzA1 LEU 16 HB3 0.02 -0.10 0.14 -0.04 1.64 1.65 1pqzA1 LEU 16 HG 0.05 -0.03 -0.30 -0.04 1.64 1.31 1pqzA1 LEU 16 HD13 0.06 0.09 -0.22 -0.04 0.93 0.82 1pqzA1 LEU 16 HD23 0.05 -0.03 -0.21 -0.04 0.89 0.66 1pqzA1 VAL 17 H 0.08 0.57 0.21 -0.55 8.24 8.55 1pqzA1 VAL 17 HA 0.07 0.22 1.09 -0.75 4.13 4.75 1pqzA1 VAL 17 HB 0.10 0.04 0.04 -0.04 2.12 2.25 1pqzA1 VAL 17 HG13 0.22 0.00 -0.07 -0.04 0.97 1.08 1pqzA1 VAL 17 HG23 0.13 -0.00 0.05 -0.04 0.95 1.08 1pqzA1 VAL 18 H 0.06 0.76 0.27 -0.55 8.24 8.78 1pqzA1 VAL 18 HA 0.05 0.06 1.02 -0.75 4.13 4.50 1pqzA1 VAL 18 HB 0.05 0.08 0.35 -0.04 2.12 2.55 1pqzA1 VAL 18 HG13 0.04 -0.06 0.01 -0.04 0.97 0.91 1pqzA1 VAL 18 HG23 0.06 0.02 -0.21 -0.04 0.95 0.78 1pqzA1 ASP 19 H 0.04 0.18 0.18 -0.55 8.40 8.25 1pqzA1 ASP 19 HA 0.03 0.21 0.76 -0.75 4.63 4.88 1pqzA1 ASP 19 HB2 0.03 0.05 0.02 -0.04 2.71 2.78 1pqzA1 ASP 19 HB3 0.03 -0.07 0.06 -0.04 2.70 2.68 1pqzA1 GLY 20 H 0.03 0.31 -0.55 -0.55 8.43 7.67 1pqzA1 GLY 20 HA2 0.02 0.08 0.24 -0.51 4.01 3.85 1pqzA1 GLY 20 HA3 0.02 0.09 0.22 -0.51 4.01 3.84 1pqzA1 THR 21 H 0.02 0.05 -0.54 -0.55 8.28 7.25 1pqzA1 THR 21 HA 0.01 0.06 0.34 -0.75 4.39 4.05 1pqzA1 THR 21 HB 0.01 0.02 0.10 -0.04 4.32 4.40 1pqzA1 THR 21 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1pqzA1 ALA 22 H 0.02 0.37 -0.54 -0.55 8.40 7.69 1pqzA1 ALA 22 HA 0.01 0.16 0.78 -0.75 4.34 4.53 1pqzA1 ALA 22 HB3 0.01 -0.04 0.00 -0.04 1.41 1.34 1pqzA1 ASN 23 H 0.02 0.18 -0.15 -0.55 8.53 8.03 1pqzA1 ASN 23 HA 0.02 0.11 0.33 -0.75 4.76 4.46 1pqzA1 ASN 23 HB2 0.01 0.16 -0.33 -0.04 2.88 2.69 1pqzA1 ASN 23 HB3 0.02 -0.28 0.10 -0.04 2.79 2.59 1pqzA1 ASN 23 HD21 0.01 -0.02 0.01 -0.04 7.03 7.00 1pqzA1 ASN 23 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 1pqzA1 THR 24 H 0.02 0.21 0.04 -0.55 8.28 7.99 1pqzA1 THR 24 HA 0.03 0.07 0.41 -0.75 4.39 4.15 1pqzA1 THR 24 HB 0.03 -0.12 0.08 -0.04 4.32 4.27 1pqzA1 THR 24 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.18 1pqzA1 ALA 25 H 0.04 0.25 0.46 -0.55 8.40 8.60 1pqzA1 ALA 25 HA 0.05 0.17 0.40 -0.75 4.34 4.21 1pqzA1 ALA 25 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.39 1pqzA1 ARG 26 H 0.07 0.06 -0.11 -0.55 8.46 7.93 1pqzA1 ARG 26 HA 0.07 0.13 0.66 -0.75 4.34 4.45 1pqzA1 ARG 26 HB2 0.10 -0.06 0.10 -0.04 1.90 2.00 1pqzA1 ARG 26 HB3 0.10 0.01 0.05 -0.04 1.80 1.93 1pqzA1 ARG 26 HG2 0.04 0.03 0.06 -0.04 1.67 1.76 1pqzA1 ARG 26 HG3 0.05 -0.02 -0.04 -0.04 1.67 1.61 1pqzA1 ARG 26 HD2 0.04 -0.03 0.01 -0.04 3.22 3.19 1pqzA1 ARG 26 HD3 0.03 -0.00 0.03 -0.04 3.22 3.23 1pqzA1 CYS 27 H 0.12 0.12 0.28 -0.55 8.50 8.47 1pqzA1 CYS 27 HA 0.09 0.36 1.19 -0.75 4.58 5.47 1pqzA1 CYS 27 HB2 0.14 0.06 -0.00 -0.04 2.97 3.12 1pqzA1 CYS 27 HB3 0.26 -0.08 0.04 -0.04 2.97 3.15 1pqzA1 PHE 28 H -0.04 0.54 0.39 -0.55 8.34 8.68 1pqzA1 PHE 28 HA 0.05 0.08 0.61 -0.75 4.62 4.61 1pqzA1 PHE 28 HB2 -0.06 0.13 0.29 -0.04 3.15 3.47 1pqzA1 PHE 28 HB3 -0.04 0.02 -0.03 -0.04 3.06 2.96 1pqzA1 PHE 28 HD2 0.00 0.02 -0.25 -0.04 7.28 7.01 1pqzA1 PHE 28 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.25 1pqzA1 PHE 28 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 1pqzA1 GLY 29 H 0.07 0.41 0.40 -0.55 8.43 8.77 1pqzA1 GLY 29 HA2 -0.02 0.37 1.08 -0.51 4.01 4.92 1pqzA1 GLY 29 HA3 -0.23 -0.06 0.42 -0.51 4.01 3.63 1pqzA1 THR 30 H 0.03 0.41 0.40 -0.55 8.28 8.56 1pqzA1 THR 30 HA -0.11 0.20 1.05 -0.75 4.39 4.78 1pqzA1 THR 30 HB -0.28 0.04 0.03 -0.04 4.32 4.07 1pqzA1 THR 30 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.13 1pqzA1 GLY 31 H -0.29 0.73 0.43 -0.55 8.43 8.76 1pqzA1 GLY 31 HA2 -0.31 0.22 1.01 -0.51 4.01 4.42 1pqzA1 GLY 31 HA3 -0.50 -0.03 0.33 -0.51 4.01 3.30 1pqzA1 HIS 32 H -0.08 0.61 0.32 -0.55 8.41 8.72 1pqzA1 HIS 32 HA 0.23 0.22 0.80 -0.75 4.63 5.12 1pqzA1 HIS 32 HB2 0.01 -0.00 -0.03 -0.04 3.26 3.20 1pqzA1 HIS 32 HB3 0.06 -0.10 -0.36 -0.04 3.20 2.75 1pqzA1 HIS 32 HD2 -0.04 0.22 -0.20 -0.04 6.97 6.90 1pqzA1 HIS 32 HE1 0.03 -0.00 -0.08 -0.04 7.75 7.65 1pqzA1 VAL 33 H 0.30 0.59 0.05 -0.55 8.24 8.63 1pqzA1 VAL 33 HA 0.08 0.21 0.85 -0.75 4.13 4.52 1pqzA1 VAL 33 HB 0.11 0.06 0.12 -0.04 2.12 2.37 1pqzA1 VAL 33 HG13 -0.09 -0.00 -0.17 -0.04 0.97 0.66 1pqzA1 VAL 33 HG23 -0.22 -0.02 -0.16 -0.04 0.95 0.51 1pqzA1 ASP 34 H 0.04 0.86 0.16 -0.55 8.40 8.91 1pqzA1 ASP 34 HA 0.01 -0.01 0.11 -0.75 4.63 3.98 1pqzA1 ASP 34 HB2 -0.01 0.08 -0.18 -0.04 2.71 2.57 1pqzA1 ASP 34 HB3 -0.01 0.12 0.24 -0.04 2.70 3.01 1pqzA1 GLY 35 H 0.06 0.12 -0.43 -0.55 8.43 7.64 1pqzA1 GLY 35 HA2 -0.02 -0.05 0.23 -0.51 4.01 3.67 1pqzA1 GLY 35 HA3 0.00 0.22 0.50 -0.51 4.01 4.22 1pqzA1 GLU 36 H 0.10 0.57 -0.47 -0.55 8.60 8.25 1pqzA1 GLU 36 HA 0.13 0.09 0.84 -0.75 4.29 4.60 1pqzA1 GLU 36 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 1pqzA1 GLU 36 HB3 0.14 0.07 0.16 -0.04 1.99 2.32 1pqzA1 GLU 36 HG2 -0.07 -0.03 0.03 -0.04 2.34 2.24 1pqzA1 GLU 36 HG3 0.20 0.21 -0.14 -0.04 2.34 2.57 1pqzA1 ALA 37 H 0.19 0.14 0.16 -0.55 8.40 8.34 1pqzA1 ALA 37 HA -0.20 0.27 0.59 -0.75 4.34 4.25 1pqzA1 ALA 37 HB3 -0.08 -0.01 0.07 -0.04 1.41 1.35 1pqzA1 PHE 38 H -0.34 0.27 0.39 -0.55 8.34 8.11 1pqzA1 PHE 38 HA -0.27 0.49 0.86 -0.75 4.62 4.95 1pqzA1 PHE 38 HB2 -1.01 -0.09 0.16 -0.04 3.15 2.17 1pqzA1 PHE 38 HB3 0.05 0.09 -0.14 -0.04 3.06 3.02 1pqzA1 PHE 38 HD2 -0.25 0.00 -0.20 -0.04 7.28 6.79 1pqzA1 PHE 38 HE2 -0.04 0.01 -0.27 -0.04 7.38 7.04 1pqzA1 PHE 38 HZ 0.21 -0.00 -0.13 -0.04 7.32 7.35 1pqzA1 VAL 39 H -0.65 0.16 0.32 -0.55 8.24 7.52 1pqzA1 VAL 39 HA -0.30 0.22 0.77 -0.75 4.13 4.07 1pqzA1 VAL 39 HB -1.13 -0.05 -0.32 -0.04 2.12 0.58 1pqzA1 VAL 39 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.78 1pqzA1 VAL 39 HG23 -0.03 0.03 -0.03 -0.04 0.95 0.88 1pqzA1 GLY 40 H -0.51 0.87 0.36 -0.55 8.43 8.60 1pqzA1 GLY 40 HA2 -0.33 0.18 1.15 -0.51 4.01 4.50 1pqzA1 GLY 40 HA3 -0.57 0.04 0.35 -0.51 4.01 3.32 1pqzA1 TYR 41 H -0.33 0.69 0.37 -0.55 8.29 8.48 1pqzA1 TYR 41 HA -0.41 0.35 1.11 -0.75 4.56 4.85 1pqzA1 TYR 41 HB2 -1.75 -0.01 -0.20 -0.04 3.06 1.06 1pqzA1 TYR 41 HB3 -1.08 -0.11 0.14 -0.04 2.98 1.89 1pqzA1 TYR 41 HD2 -0.18 -0.04 -0.34 -0.04 7.15 6.54 1pqzA1 TYR 41 HE2 0.04 0.07 -0.38 -0.04 6.85 6.54 1pqzA1 SER 42 H -0.40 0.63 0.29 -0.55 8.46 8.43 1pqzA1 SER 42 HA -0.30 0.14 0.75 -0.75 4.49 4.32 1pqzA1 SER 42 HB2 -0.15 -0.00 0.08 -0.04 3.95 3.84 1pqzA1 SER 42 HB3 -0.12 0.09 -0.00 -0.04 3.93 3.85 1pqzA1 ASN 43 H -0.19 0.24 0.23 -0.55 8.53 8.26 1pqzA1 ASN 43 HA -0.10 0.04 0.39 -0.75 4.76 4.33 1pqzA1 ASN 43 HB2 -0.11 0.22 0.02 -0.04 2.88 2.97 1pqzA1 ASN 43 HB3 -0.07 0.01 0.23 -0.04 2.79 2.92 1pqzA1 ASN 43 HD21 -0.09 0.00 -0.05 -0.04 7.03 6.85 1pqzA1 ASN 43 HD22 -0.09 0.07 -0.14 -0.04 7.74 7.53 1pqzA1 ASN 44 H -0.52 0.04 -0.26 -0.55 8.53 7.23 1pqzA1 ASN 44 HA -0.05 -0.03 0.21 -0.75 4.76 4.14 1pqzA1 ASN 44 HB2 -0.00 0.27 0.19 -0.04 2.88 3.30 1pqzA1 ASN 44 HB3 0.08 -0.03 0.17 -0.04 2.79 2.97 1pqzA1 ASN 44 HD21 -0.00 -0.02 -0.11 -0.04 7.03 6.86 1pqzA1 ASN 44 HD22 -0.02 0.28 -0.32 -0.04 7.74 7.64 1pqzA1 LYS 45 H -0.34 0.32 -0.27 -0.55 8.42 7.57 1pqzA1 LYS 45 HA 0.13 0.12 0.82 -0.75 4.32 4.64 1pqzA1 LYS 45 HB2 0.02 0.04 -0.11 -0.04 1.87 1.78 1pqzA1 LYS 45 HB3 0.04 -0.01 0.08 -0.04 1.79 1.86 1pqzA1 LYS 45 HG2 -0.02 0.07 -0.48 -0.04 1.46 0.98 1pqzA1 LYS 45 HG3 -0.07 0.09 -0.10 -0.04 1.46 1.34 1pqzA1 LYS 45 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 1pqzA1 LYS 45 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1pqzA1 LYS 45 HE2 -0.02 0.07 0.01 -0.04 2.99 3.00 1pqzA1 LYS 45 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 1pqzA1 THR 46 H 0.14 0.13 0.16 -0.55 8.28 8.15 1pqzA1 THR 46 HA -0.03 0.31 0.99 -0.75 4.39 4.90 1pqzA1 THR 46 HB 0.12 -0.01 0.05 -0.04 4.32 4.44 1pqzA1 THR 46 HG23 0.06 0.00 -0.13 -0.04 1.22 1.11 1pqzA1 HIS 47 H -0.41 0.69 0.43 -0.55 8.41 8.57 1pqzA1 HIS 47 HA -0.02 0.07 0.70 -0.75 4.63 4.63 1pqzA1 HIS 47 HB2 -0.05 0.02 0.09 -0.04 3.26 3.28 1pqzA1 HIS 47 HB3 -0.05 0.05 -0.12 -0.04 3.20 3.04 1pqzA1 HIS 47 HD2 -0.11 0.05 -0.12 -0.04 6.97 6.75 1pqzA1 HIS 47 HE1 -0.10 -0.03 -0.09 -0.04 7.75 7.50 1pqzA1 GLY 48 H 0.05 0.10 0.10 -0.55 8.43 8.14 1pqzA1 GLY 48 HA2 -0.10 0.15 0.58 -0.51 4.01 4.13 1pqzA1 GLY 48 HA3 -0.05 0.05 0.27 -0.51 4.01 3.77 1pqzA1 ILE 49 H -0.16 0.64 0.11 -0.55 8.25 8.29 1pqzA1 ILE 49 HA -0.03 0.12 0.58 -0.75 4.18 4.09 1pqzA1 ILE 49 HB -0.12 -0.17 -0.42 -0.04 1.89 1.14 1pqzA1 ILE 49 HG12 0.07 0.10 -0.15 -0.04 1.49 1.46 1pqzA1 ILE 49 HG13 -0.08 -0.03 -0.74 -0.04 1.21 0.33 1pqzA1 ILE 49 HG23 0.00 0.02 -0.13 -0.04 0.93 0.78 1pqzA1 ILE 49 HD13 -0.11 -0.03 -0.27 -0.04 0.88 0.44 1pqzA1 GLY 50 H -0.05 0.12 0.09 -0.55 8.43 8.04 1pqzA1 GLY 50 HA2 0.05 0.08 0.39 -0.51 4.01 4.02 1pqzA1 GLY 50 HA3 -0.08 0.19 0.97 -0.51 4.01 4.58 1pqzA1 ARG 51 H -0.08 0.15 0.19 -0.55 8.46 8.17 1pqzA1 ARG 51 HA -0.14 0.22 0.85 -0.75 4.34 4.52 1pqzA1 ARG 51 HB2 -0.25 0.07 0.08 -0.04 1.90 1.76 1pqzA1 ARG 51 HB3 -0.13 0.07 0.14 -0.04 1.80 1.84 1pqzA1 ARG 51 HG2 -0.33 0.00 -0.10 -0.04 1.67 1.20 1pqzA1 ARG 51 HG3 -0.97 -0.13 -0.05 -0.04 1.67 0.47 1pqzA1 ARG 51 HD2 -0.49 -0.04 -0.08 -0.04 3.22 2.57 1pqzA1 ARG 51 HD3 -0.84 0.12 -0.03 -0.04 3.22 2.42 1pqzA1 TRP 52 H -0.23 -0.05 0.03 -0.55 7.97 7.18 1pqzA1 TRP 52 HA 0.04 0.34 1.05 -0.75 4.62 5.30 1pqzA1 TRP 52 HB2 0.03 -0.03 -0.05 -0.04 3.23 3.14 1pqzA1 TRP 52 HB3 0.07 0.12 -0.12 -0.04 3.23 3.26 1pqzA1 TRP 52 HD1 0.19 0.01 0.02 -0.04 7.22 7.40 1pqzA1 TRP 52 HE1 0.00 0.06 -0.02 -0.04 10.20 10.20 1pqzA1 TRP 52 HE3 -0.10 -0.01 -0.40 -0.04 7.59 7.05 1pqzA1 TRP 52 HZ2 -1.01 0.01 -0.07 -0.04 7.44 6.33 1pqzA1 TRP 52 HZ3 -1.01 -0.08 -0.05 -0.04 7.13 5.94 1pqzA1 TRP 52 HH2 -2.64 -0.03 -0.06 -0.04 7.19 4.41 1pqzA1 VAL 53 H -0.83 0.04 -0.03 -0.55 8.24 6.87 1pqzA1 VAL 53 HA -0.14 0.01 0.48 -0.75 4.13 3.72 1pqzA1 VAL 53 HB -1.21 0.03 0.17 -0.04 2.12 1.07 1pqzA1 VAL 53 HG13 -0.27 -0.00 -0.03 -0.04 0.97 0.63 1pqzA1 VAL 53 HG23 -0.05 0.02 -0.00 -0.04 0.95 0.88 1pqzA1 ASN 54 H 0.50 0.02 0.23 -0.55 8.53 8.73 1pqzA1 ASN 54 HA 0.03 0.34 0.90 -0.75 4.76 5.27 1pqzA1 ASN 54 HB2 0.00 -0.05 0.19 -0.04 2.88 2.98 1pqzA1 ASN 54 HB3 0.07 0.23 0.02 -0.04 2.79 3.07 1pqzA1 ASN 54 HD21 -0.30 0.00 0.03 -0.04 7.03 6.73 1pqzA1 ASN 54 HD22 0.02 0.16 0.04 -0.04 7.74 7.91 1pqzA1 ALA 55 H 0.00 0.26 0.16 -0.55 8.40 8.27 1pqzA1 ALA 55 HA 0.03 0.09 0.41 -0.75 4.34 4.12 1pqzA1 ALA 55 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 1pqzA1 SER 56 H -0.05 0.10 -0.21 -0.55 8.46 7.75 1pqzA1 SER 56 HA 0.00 0.12 0.43 -0.75 4.49 4.28 1pqzA1 SER 56 HB2 -0.22 -0.04 0.08 -0.04 3.95 3.73 1pqzA1 SER 56 HB3 -0.06 0.06 -0.02 -0.04 3.93 3.87 1pqzA1 HIS 57 H -0.16 0.09 -0.15 -0.55 8.41 7.64 1pqzA1 HIS 57 HA 0.21 0.07 0.36 -0.75 4.63 4.51 1pqzA1 HIS 57 HB2 0.11 0.11 0.12 -0.04 3.26 3.55 1pqzA1 HIS 57 HB3 0.29 0.03 -0.00 -0.04 3.20 3.48 1pqzA1 HIS 57 HD2 0.33 0.01 -0.01 -0.04 6.97 7.25 1pqzA1 HIS 57 HE1 0.33 0.14 0.03 -0.04 7.75 8.21 1pqzA1 VAL 58 H 0.15 0.45 -0.19 -0.55 8.24 8.09 1pqzA1 VAL 58 HA 0.14 0.02 0.24 -0.75 4.13 3.77 1pqzA1 VAL 58 HB 0.06 0.08 0.11 -0.04 2.12 2.33 1pqzA1 VAL 58 HG13 0.06 -0.01 -0.34 -0.04 0.97 0.65 1pqzA1 VAL 58 HG23 0.03 0.06 -0.11 -0.04 0.95 0.90 1pqzA1 GLU 59 H 0.08 0.67 -0.12 -0.55 8.60 8.68 1pqzA1 GLU 59 HA 0.08 -0.00 0.37 -0.75 4.29 3.99 1pqzA1 GLU 59 HB2 0.05 0.15 0.19 -0.04 2.09 2.44 1pqzA1 GLU 59 HB3 0.06 0.04 0.13 -0.04 1.99 2.18 1pqzA1 GLU 59 HG2 0.05 -0.01 0.07 -0.04 2.34 2.40 1pqzA1 GLU 59 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 1pqzA1 GLU 60 H 0.12 0.57 -0.14 -0.55 8.60 8.60 1pqzA1 GLU 60 HA 0.07 -0.01 0.39 -0.75 4.29 3.99 1pqzA1 GLU 60 HB2 0.12 0.08 0.14 -0.04 2.09 2.39 1pqzA1 GLU 60 HB3 0.19 0.06 0.13 -0.04 1.99 2.33 1pqzA1 GLU 60 HG2 0.10 -0.01 -0.01 -0.04 2.34 2.38 1pqzA1 GLU 60 HG3 0.10 -0.03 -0.07 -0.04 2.34 2.30 1pqzA1 GLU 61 H 0.18 0.81 -0.08 -0.55 8.60 8.96 1pqzA1 GLU 61 HA 0.06 -0.04 0.34 -0.75 4.29 3.90 1pqzA1 GLU 61 HB2 0.20 0.13 0.08 -0.04 2.09 2.46 1pqzA1 GLU 61 HB3 0.15 -0.10 -0.07 -0.04 1.99 1.93 1pqzA1 GLU 61 HG2 0.38 0.15 -0.01 -0.04 2.34 2.81 1pqzA1 GLU 61 HG3 0.41 -0.05 -0.13 -0.04 2.34 2.53 1pqzA1 ASN 62 H 0.13 0.62 -0.26 -0.55 8.53 8.49 1pqzA1 ASN 62 HA 0.25 -0.06 0.32 -0.75 4.76 4.51 1pqzA1 ASN 62 HB2 0.13 0.00 0.12 -0.04 2.88 3.09 1pqzA1 ASN 62 HB3 0.10 0.21 0.16 -0.04 2.79 3.21 1pqzA1 ASN 62 HD21 0.11 0.04 -0.04 -0.04 7.03 7.10 1pqzA1 ASN 62 HD22 0.08 0.05 -0.08 -0.04 7.74 7.75 1pqzA1 LYS 63 H 0.05 0.46 -0.18 -0.55 8.42 8.20 1pqzA1 LYS 63 HA 0.02 0.00 0.37 -0.75 4.32 3.97 1pqzA1 LYS 63 HB2 0.01 0.12 0.15 -0.04 1.87 2.10 1pqzA1 LYS 63 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 1pqzA1 LYS 63 HG2 0.03 -0.05 0.06 -0.04 1.46 1.46 1pqzA1 LYS 63 HG3 0.04 0.19 0.14 -0.04 1.46 1.78 1pqzA1 LYS 63 HD2 0.03 0.04 0.08 -0.04 1.69 1.79 1pqzA1 LYS 63 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1pqzA1 LYS 63 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1pqzA1 LYS 63 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 1pqzA1 GLU 64 H -0.07 0.33 -0.21 -0.55 8.60 8.10 1pqzA1 GLU 64 HA -0.10 -0.01 0.38 -0.75 4.29 3.81 1pqzA1 GLU 64 HB2 -0.14 0.01 0.08 -0.04 2.09 1.99 1pqzA1 GLU 64 HB3 -0.36 0.12 0.06 -0.04 1.99 1.77 1pqzA1 GLU 64 HG2 -0.28 0.02 -0.03 -0.04 2.34 2.01 1pqzA1 GLU 64 HG3 -0.35 -0.01 -0.16 -0.04 2.34 1.78 1pqzA1 PHE 65 H -0.15 0.49 -0.15 -0.55 8.34 7.97 1pqzA1 PHE 65 HA -0.02 -0.01 0.31 -0.75 4.62 4.14 1pqzA1 PHE 65 HB2 -0.49 0.15 0.09 -0.04 3.15 2.86 1pqzA1 PHE 65 HB3 -1.40 -0.05 -0.14 -0.04 3.06 1.43 1pqzA1 PHE 65 HD2 -0.24 0.00 -0.20 -0.04 7.28 6.81 1pqzA1 PHE 65 HE2 -0.30 -0.04 -0.27 -0.04 7.38 6.73 1pqzA1 PHE 65 HZ -0.09 -0.04 -0.37 -0.04 7.32 6.79 1pqzA1 VAL 66 H -0.06 0.60 -0.13 -0.55 8.24 8.10 1pqzA1 VAL 66 HA 0.02 -0.03 0.31 -0.75 4.13 3.68 1pqzA1 VAL 66 HB 0.01 0.15 0.17 -0.04 2.12 2.41 1pqzA1 VAL 66 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.84 1pqzA1 VAL 66 HG23 0.09 0.03 0.01 -0.04 0.95 1.05 1pqzA1 ARG 67 H -0.03 0.60 -0.07 -0.55 8.46 8.41 1pqzA1 ARG 67 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 1pqzA1 ARG 67 HB2 -0.03 0.08 0.12 -0.04 1.90 2.02 1pqzA1 ARG 67 HB3 -0.07 0.04 0.14 -0.04 1.80 1.87 1pqzA1 ARG 67 HG2 -0.05 -0.04 -0.14 -0.04 1.67 1.40 1pqzA1 ARG 67 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 1pqzA1 ARG 67 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.07 1pqzA1 ARG 67 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11 1pqzA1 GLN 68 H -0.10 0.86 -0.04 -0.55 8.47 8.64 1pqzA1 GLN 68 HA -0.17 -0.03 0.37 -0.75 4.36 3.78 1pqzA1 GLN 68 HB2 -0.25 0.02 0.07 -0.04 2.15 1.95 1pqzA1 GLN 68 HB3 -0.35 0.06 0.06 -0.04 2.02 1.75 1pqzA1 GLN 68 HG2 -0.83 -0.01 -0.07 -0.04 2.40 1.45 1pqzA1 GLN 68 HG3 -1.13 -0.03 -0.19 -0.04 2.39 1.00 1pqzA1 GLN 68 HE21 -0.14 -0.00 -0.05 -0.04 6.97 6.74 1pqzA1 GLN 68 HE22 -0.21 0.02 -0.03 -0.04 7.69 7.43 1pqzA1 CYS 69 H -0.02 0.80 -0.13 -0.55 8.50 8.61 1pqzA1 CYS 69 HA -0.02 -0.02 0.38 -0.75 4.58 4.17 1pqzA1 CYS 69 HB2 0.11 0.20 0.13 -0.04 2.97 3.37 1pqzA1 CYS 69 HB3 0.14 -0.04 -0.06 -0.04 2.97 2.96 1pqzA1 LYS 70 H 0.01 0.66 -0.06 -0.55 8.42 8.47 1pqzA1 LYS 70 HA 0.03 0.03 0.46 -0.75 4.32 4.08 1pqzA1 LYS 70 HB2 0.01 -0.06 0.05 -0.04 1.87 1.83 1pqzA1 LYS 70 HB3 0.03 0.03 0.11 -0.04 1.79 1.92 1pqzA1 LYS 70 HG2 -0.01 0.25 0.32 -0.04 1.46 1.97 1pqzA1 LYS 70 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1pqzA1 LYS 70 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.58 1pqzA1 LYS 70 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1pqzA1 LYS 70 HE2 -0.01 -0.08 0.08 -0.04 2.99 2.94 1pqzA1 LYS 70 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1pqzA1 GLU 71 H -0.04 0.63 -0.12 -0.55 8.60 8.52 1pqzA1 GLU 71 HA -0.01 -0.03 0.37 -0.75 4.29 3.86 1pqzA1 GLU 71 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 1pqzA1 GLU 71 HB3 -0.07 0.15 0.08 -0.04 1.99 2.11 1pqzA1 GLU 71 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 1pqzA1 GLU 71 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.28 1pqzA1 LEU 72 H -0.03 0.33 -0.69 -0.55 8.37 7.44 1pqzA1 LEU 72 HA 0.03 0.05 0.53 -0.75 4.35 4.20 1pqzA1 LEU 72 HB2 -0.09 0.14 0.04 -0.04 1.64 1.69 1pqzA1 LEU 72 HB3 -0.00 0.15 0.07 -0.04 1.64 1.82 1pqzA1 LEU 72 HG 0.05 -0.04 -0.19 -0.04 1.64 1.42 1pqzA1 LEU 72 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.87 1pqzA1 LEU 72 HD23 -0.00 -0.00 -0.22 -0.04 0.89 0.62 1pqzA1 GLN 73 H 0.02 0.49 0.01 -0.55 8.47 8.44 1pqzA1 GLN 73 HA 0.04 0.03 0.41 -0.75 4.36 4.08 1pqzA1 GLN 73 HB2 0.03 0.10 0.14 -0.04 2.15 2.38 1pqzA1 GLN 73 HB3 0.03 -0.05 0.07 -0.04 2.02 2.03 1pqzA1 GLN 73 HG2 0.05 -0.03 0.01 -0.04 2.40 2.39 1pqzA1 GLN 73 HG3 0.04 0.08 0.07 -0.04 2.39 2.54 1pqzA1 GLN 73 HE21 0.05 -0.08 0.06 -0.04 6.97 6.96 1pqzA1 GLN 73 HE22 0.05 0.12 0.12 -0.04 7.69 7.95 1pqzA1 ALA 74 H 0.01 0.33 -0.43 -0.55 8.40 7.76 1pqzA1 ALA 74 HA 0.01 0.07 0.58 -0.75 4.34 4.25 1pqzA1 ALA 74 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1pqzA1 GLU 75 H 0.00 0.51 -0.10 -0.55 8.60 8.46 1pqzA1 GLU 75 HA -0.02 -0.02 0.26 -0.75 4.29 3.76 1pqzA1 GLU 75 HB2 0.00 0.10 0.09 -0.04 2.09 2.25 1pqzA1 GLU 75 HB3 -0.06 -0.06 0.07 -0.04 1.99 1.90 1pqzA1 GLU 75 HG2 0.00 0.50 0.22 -0.04 2.34 3.02 1pqzA1 GLU 75 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 1pqzA1 LEU 76 H 0.02 0.09 -1.29 -0.55 8.37 6.64 1pqzA1 LEU 76 HA 0.04 0.08 0.55 -0.75 4.35 4.26 1pqzA1 LEU 76 HB2 0.06 0.14 0.01 -0.04 1.64 1.82 1pqzA1 LEU 76 HB3 0.04 0.15 0.05 -0.04 1.64 1.83 1pqzA1 LEU 76 HG 0.12 -0.04 -0.03 -0.04 1.64 1.64 1pqzA1 LEU 76 HD13 0.07 -0.00 -0.08 -0.04 0.93 0.87 1pqzA1 LEU 76 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1pqzA1 ASP 77 H 0.01 0.38 0.06 -0.55 8.40 8.30 1pqzA1 ASP 77 HA -0.00 0.02 0.47 -0.75 4.63 4.37 1pqzA1 ASP 77 HB2 0.00 0.03 0.20 -0.04 2.71 2.91 1pqzA1 ASP 77 HB3 0.00 -0.03 0.05 -0.04 2.70 2.68 1pqzA1 LYS 78 H -0.01 0.44 -0.07 -0.55 8.42 8.23 1pqzA1 LYS 78 HA -0.01 0.04 0.32 -0.75 4.32 3.91 1pqzA1 LYS 78 HB2 -0.02 0.05 -0.06 -0.04 1.87 1.80 1pqzA1 LYS 78 HB3 -0.02 -0.00 0.02 -0.04 1.79 1.75 1pqzA1 LYS 78 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1pqzA1 LYS 78 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.42 1pqzA1 LYS 78 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1pqzA1 LYS 78 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1pqzA1 LYS 78 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1pqzA1 LYS 78 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1pqzA1 MET 79 H -0.03 0.23 -1.03 -0.55 8.47 7.09 1pqzA1 MET 79 HA -0.05 0.09 0.64 -0.75 4.52 4.45 1pqzA1 MET 79 HB2 -0.06 0.23 0.19 -0.04 2.15 2.47 1pqzA1 MET 79 HB3 -0.11 0.02 0.00 -0.04 2.03 1.90 1pqzA1 MET 79 HG2 -0.05 0.17 0.01 -0.04 2.63 2.71 1pqzA1 MET 79 HG3 -0.07 -0.07 0.06 -0.04 2.56 2.44 1pqzA1 MET 79 HE3 -0.11 -0.02 -0.03 -0.04 2.10 1.90 1pqzA1 GLN 80 H -0.03 0.43 0.17 -0.55 8.47 8.49 1pqzA1 GLN 80 HA -0.05 0.05 0.60 -0.75 4.36 4.20 1pqzA1 GLN 80 HB2 -0.02 0.05 0.18 -0.04 2.15 2.32 1pqzA1 GLN 80 HB3 -0.02 -0.11 0.23 -0.04 2.02 2.08 1pqzA1 GLN 80 HG2 -0.05 0.55 0.28 -0.04 2.40 3.14 1pqzA1 GLN 80 HG3 -0.03 0.21 0.19 -0.04 2.39 2.72 1pqzA1 GLN 80 HE21 0.01 -0.06 0.01 -0.04 6.97 6.89 1pqzA1 GLN 80 HE22 -0.00 0.04 0.01 -0.04 7.69 7.69 1pqzA1 ASN 81 H -0.03 0.27 -0.73 -0.55 8.53 7.50 1pqzA1 ASN 81 HA -0.02 0.09 0.62 -0.75 4.76 4.71 1pqzA1 ASN 81 HB2 -0.02 0.09 -0.03 -0.04 2.88 2.88 1pqzA1 ASN 81 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.81 1pqzA1 ASN 81 HD21 -0.01 -0.08 -0.08 -0.04 7.03 6.82 1pqzA1 ASN 81 HD22 -0.01 0.19 -0.17 -0.04 7.74 7.71 1pqzA1 ASN 82 H -0.03 0.25 -0.44 -0.55 8.53 7.76 1pqzA1 ASN 82 HA -0.02 0.06 0.53 -0.75 4.76 4.57 1pqzA1 ASN 82 HB2 -0.03 0.16 -0.02 -0.04 2.88 2.95 1pqzA1 ASN 82 HB3 -0.03 -0.09 0.11 -0.04 2.79 2.74 1pqzA1 ASN 82 HD21 -0.02 -0.07 -0.07 -0.04 7.03 6.82 1pqzA1 ASN 82 HD22 -0.03 0.21 -0.06 -0.04 7.74 7.83 1pqzA1 SER 83 H -0.03 -0.03 -0.26 -0.55 8.46 7.59 1pqzA1 SER 83 HA -0.05 0.05 0.32 -0.75 4.49 4.06 1pqzA1 SER 83 HB2 -0.04 -0.08 0.12 -0.04 3.95 3.91 1pqzA1 SER 83 HB3 -0.03 0.04 -0.10 -0.04 3.93 3.80 1pqzA1 ALA 84 H -0.05 0.13 0.17 -0.55 8.40 8.11 1pqzA1 ALA 84 HA -0.07 -0.01 0.37 -0.75 4.34 3.88 1pqzA1 ALA 84 HB3 -0.09 0.08 0.00 -0.04 1.41 1.37 1pqzA1 VAL 85 H -0.11 0.02 -1.61 -0.55 8.24 5.99 1pqzA1 VAL 85 HA -0.18 0.05 0.49 -0.75 4.13 3.74 1pqzA1 VAL 85 HB -0.28 0.09 -0.06 -0.04 2.12 1.83 1pqzA1 VAL 85 HG13 -0.24 -0.03 -0.11 -0.04 0.97 0.54 1pqzA1 VAL 85 HG23 -0.85 0.04 -0.09 -0.04 0.95 0.00 1pqzA1 ILE 86 H -0.06 0.28 0.09 -0.55 8.25 8.01 1pqzA1 ILE 86 HA -0.03 0.23 0.98 -0.75 4.18 4.60 1pqzA1 ILE 86 HB -0.02 0.03 0.08 -0.04 1.89 1.94 1pqzA1 ILE 86 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.38 1pqzA1 ILE 86 HG13 -0.02 0.03 -0.14 -0.04 1.21 1.05 1pqzA1 ILE 86 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1pqzA1 ILE 86 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.81 1pqzA1 GLY 87 H -0.00 0.21 0.14 -0.55 8.43 8.23 1pqzA1 GLY 87 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1pqzA1 GLY 87 HA3 0.01 0.09 0.42 -0.51 4.01 4.02 1pqzA1 VAL 88 H 0.01 -0.03 -0.73 -0.55 8.24 6.94 1pqzA1 VAL 88 HA 0.05 0.05 0.37 -0.75 4.13 3.85 1pqzA1 VAL 88 HB 0.07 0.02 -0.08 -0.04 2.12 2.09 1pqzA1 VAL 88 HG13 0.22 -0.03 -0.12 -0.04 0.97 1.01 1pqzA1 VAL 88 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 1pqzA1 LYS 89 H 0.07 0.05 0.27 -0.55 8.42 8.25 1pqzA1 LYS 89 HA 0.05 0.24 1.06 -0.75 4.32 4.92 1pqzA1 LYS 89 HB2 0.05 -0.03 0.15 -0.04 1.87 1.99 1pqzA1 LYS 89 HB3 0.05 -0.01 0.19 -0.04 1.79 1.98 1pqzA1 LYS 89 HG2 0.03 0.03 0.06 -0.04 1.46 1.54 1pqzA1 LYS 89 HG3 0.04 0.23 -0.11 -0.04 1.46 1.58 1pqzA1 LYS 89 HD2 0.03 -0.01 0.05 -0.04 1.69 1.72 1pqzA1 LYS 89 HD3 0.03 -0.04 0.05 -0.04 1.68 1.68 1pqzA1 LYS 89 HE2 0.02 0.08 0.04 -0.04 2.99 3.09 1pqzA1 LYS 89 HE3 0.02 -0.02 0.03 -0.04 2.99 2.97 1pqzA1 THR 90 H 0.08 0.04 0.19 -0.55 8.28 8.04 1pqzA1 THR 90 HA 0.05 0.32 1.10 -0.75 4.39 5.11 1pqzA1 THR 90 HB 0.05 -0.18 0.18 -0.04 4.32 4.33 1pqzA1 THR 90 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 1pqzA1 VAL 91 H 0.02 0.84 0.37 -0.55 8.24 8.92 1pqzA1 VAL 91 HA -0.11 0.22 1.22 -0.75 4.13 4.70 1pqzA1 VAL 91 HB 0.02 -0.00 0.12 -0.04 2.12 2.22 1pqzA1 VAL 91 HG13 -0.13 0.01 -0.14 -0.04 0.97 0.66 1pqzA1 VAL 91 HG23 0.21 -0.01 -0.17 -0.04 0.95 0.94 1pqzA1 GLN 92 H -0.16 0.60 0.39 -0.55 8.47 8.76 1pqzA1 GLN 92 HA -0.06 0.36 1.23 -0.75 4.36 5.15 1pqzA1 GLN 92 HB2 -0.05 -0.03 0.07 -0.04 2.15 2.10 1pqzA1 GLN 92 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.95 1pqzA1 GLN 92 HG2 -0.05 0.08 -0.03 -0.04 2.40 2.36 1pqzA1 GLN 92 HG3 -0.03 -0.12 -0.33 -0.04 2.39 1.86 1pqzA1 GLN 92 HE21 0.02 0.01 -0.09 -0.04 6.97 6.87 1pqzA1 GLN 92 HE22 0.01 0.04 -0.09 -0.04 7.69 7.60 1pqzA1 LEU 93 H 0.00 0.76 0.40 -0.55 8.37 8.99 1pqzA1 LEU 93 HA -0.27 0.37 1.07 -0.75 4.35 4.76 1pqzA1 LEU 93 HB2 -0.21 0.02 -0.10 -0.04 1.64 1.32 1pqzA1 LEU 93 HB3 -0.05 -0.05 0.06 -0.04 1.64 1.56 1pqzA1 LEU 93 HG -0.12 -0.07 -0.32 -0.04 1.64 1.08 1pqzA1 LEU 93 HD13 -0.89 0.03 -0.04 -0.04 0.93 -0.01 1pqzA1 LEU 93 HD23 -0.26 -0.00 -0.10 -0.04 0.89 0.49 1pqzA1 ASP 94 H -0.13 0.63 0.31 -0.55 8.40 8.66 1pqzA1 ASP 94 HA 0.09 0.37 1.12 -0.75 4.63 5.46 1pqzA1 ASP 94 HB2 0.03 0.00 0.01 -0.04 2.71 2.71 1pqzA1 ASP 94 HB3 0.06 -0.02 0.18 -0.04 2.70 2.88 1pqzA1 VAL 95 H 0.18 0.37 0.17 -0.55 8.24 8.41 1pqzA1 VAL 95 HA -0.02 0.23 1.11 -0.75 4.13 4.69 1pqzA1 VAL 95 HB 0.05 0.06 0.20 -0.04 2.12 2.40 1pqzA1 VAL 95 HG13 -0.10 -0.03 -0.03 -0.04 0.97 0.78 1pqzA1 VAL 95 HG23 0.32 -0.01 0.18 -0.04 0.95 1.40 1pqzA1 GLY 96 H 0.05 0.17 -0.03 -0.55 8.43 8.07 1pqzA1 GLY 96 HA2 0.08 0.10 0.50 -0.51 4.01 4.18 1pqzA1 GLY 96 HA3 0.06 -0.08 0.33 -0.51 4.01 3.81 1pqzA1 CYS 97 H 0.05 0.14 0.04 -0.55 8.50 8.18 1pqzA1 CYS 97 HA 0.03 -0.09 0.34 -0.75 4.58 4.11 1pqzA1 CYS 97 HB2 0.07 0.08 0.36 -0.04 2.97 3.44 1pqzA1 CYS 97 HB3 0.09 0.19 -0.12 -0.04 2.97 3.10 1pqzA1 THR 98 H 0.02 0.17 -0.15 -0.55 8.28 7.77 1pqzA1 THR 98 HA 0.01 0.07 0.36 -0.75 4.39 4.07 1pqzA1 THR 98 HB 0.01 0.25 0.25 -0.04 4.32 4.79 1pqzA1 THR 98 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 1pqzA1 SER 99 H 0.01 0.21 0.10 -0.55 8.46 8.23 1pqzA1 SER 99 HA 0.00 0.09 0.43 -0.75 4.49 4.26 1pqzA1 SER 99 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1pqzA1 SER 99 HB3 0.01 0.02 0.06 -0.04 3.93 3.97 1pqzA1 LYS 100 H 0.01 0.06 -0.51 -0.55 8.42 7.43 1pqzA1 LYS 100 HA 0.01 0.03 0.41 -0.75 4.32 4.01 1pqzA1 LYS 100 HB2 0.01 -0.01 0.07 -0.04 1.87 1.89 1pqzA1 LYS 100 HB3 0.01 0.17 -0.07 -0.04 1.79 1.87 1pqzA1 LYS 100 HG2 0.02 -0.18 -0.21 -0.04 1.46 1.05 1pqzA1 LYS 100 HG3 0.02 0.24 -0.19 -0.04 1.46 1.49 1pqzA1 LYS 100 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1pqzA1 LYS 100 HD3 0.02 0.00 -0.09 -0.04 1.68 1.57 1pqzA1 LYS 100 HE2 0.03 -0.06 -0.07 -0.04 2.99 2.85 1pqzA1 LYS 100 HE3 0.05 0.03 -0.05 -0.04 2.99 2.99 1pqzA1 ILE 101 H 0.00 0.08 0.10 -0.55 8.25 7.88 1pqzA1 ILE 101 HA 0.01 0.04 0.36 -0.75 4.18 3.83 1pqzA1 ILE 101 HB -0.01 0.07 -0.06 -0.04 1.89 1.85 1pqzA1 ILE 101 HG12 0.00 -0.06 0.10 -0.04 1.49 1.49 1pqzA1 ILE 101 HG13 0.00 -0.02 0.16 -0.04 1.21 1.31 1pqzA1 ILE 101 HG23 -0.00 -0.01 0.06 -0.04 0.93 0.94 1pqzA1 ILE 101 HD13 -0.00 0.01 0.05 -0.04 0.88 0.90 1pqzA1 GLU 102 H -0.01 0.29 -0.01 -0.55 8.60 8.32 1pqzA1 GLU 102 HA -0.08 0.08 0.46 -0.75 4.29 3.99 1pqzA1 GLU 102 HB2 0.04 0.26 -0.27 -0.04 2.09 2.07 1pqzA1 GLU 102 HB3 0.03 -0.19 -0.12 -0.04 1.99 1.68 1pqzA1 GLU 102 HG2 -0.07 0.04 -0.27 -0.04 2.34 2.00 1pqzA1 GLU 102 HG3 0.15 0.05 0.01 -0.04 2.34 2.51 1pqzA1 LYS 103 H -0.37 0.30 0.18 -0.55 8.42 7.97 1pqzA1 LYS 103 HA -0.21 0.26 0.94 -0.75 4.32 4.56 1pqzA1 LYS 103 HB2 -0.13 0.03 0.05 -0.04 1.87 1.78 1pqzA1 LYS 103 HB3 -0.23 0.01 -0.02 -0.04 1.79 1.51 1pqzA1 LYS 103 HG2 -0.09 0.23 -0.17 -0.04 1.46 1.38 1pqzA1 LYS 103 HG3 -0.07 -0.06 -0.21 -0.04 1.46 1.08 1pqzA1 LYS 103 HD2 -0.13 -0.01 -0.03 -0.04 1.69 1.47 1pqzA1 LYS 103 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 1pqzA1 LYS 103 HE2 0.02 0.03 -0.06 -0.04 2.99 2.93 1pqzA1 LYS 103 HE3 0.04 0.01 -0.08 -0.04 2.99 2.92 1pqzA1 HIS 104 H -0.24 0.30 0.27 -0.55 8.41 8.19 1pqzA1 HIS 104 HA -0.01 0.19 0.86 -0.75 4.63 4.91 1pqzA1 HIS 104 HB2 -0.06 -0.05 0.09 -0.04 3.26 3.21 1pqzA1 HIS 104 HB3 -0.01 0.05 0.08 -0.04 3.20 3.26 1pqzA1 HIS 104 HD2 -0.02 0.00 -0.14 -0.04 6.97 6.78 1pqzA1 HIS 104 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 1pqzA1 TYR 105 H 0.22 0.21 0.26 -0.55 8.29 8.43 1pqzA1 TYR 105 HA -0.08 0.43 1.14 -0.75 4.56 5.31 1pqzA1 TYR 105 HB2 0.01 -0.08 0.14 -0.04 3.06 3.09 1pqzA1 TYR 105 HB3 -0.29 -0.01 0.13 -0.04 2.98 2.76 1pqzA1 TYR 105 HD2 -0.08 0.08 -0.02 -0.04 7.15 7.09 1pqzA1 TYR 105 HE2 -0.04 0.02 -0.10 -0.04 6.85 6.68 1pqzA1 ALA 106 H -0.19 0.39 0.24 -0.55 8.40 8.29 1pqzA1 ALA 106 HA 0.04 0.30 0.42 -0.75 4.34 4.34 1pqzA1 ALA 106 HB3 -0.00 -0.00 -0.35 -0.04 1.41 1.01 1pqzA1 TYR 107 H 0.19 0.72 0.19 -0.55 8.29 8.84 1pqzA1 TYR 107 HA 0.05 0.26 1.11 -0.75 4.56 5.22 1pqzA1 TYR 107 HB2 0.03 0.08 0.21 -0.04 3.06 3.34 1pqzA1 TYR 107 HB3 0.02 -0.04 0.09 -0.04 2.98 3.01 1pqzA1 TYR 107 HD2 0.03 0.03 -0.00 -0.04 7.15 7.17 1pqzA1 TYR 107 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.73 1pqzA1 ASP 108 H 0.09 0.74 0.36 -0.55 8.40 9.05 1pqzA1 ASP 108 HA 0.06 -0.01 0.40 -0.75 4.63 4.33 1pqzA1 ASP 108 HB2 0.08 0.23 0.14 -0.04 2.71 3.13 1pqzA1 ASP 108 HB3 0.06 0.03 0.25 -0.04 2.70 3.00 1pqzA1 GLY 109 H 0.04 0.10 -0.29 -0.55 8.43 7.73 1pqzA1 GLY 109 HA2 0.03 -0.01 0.17 -0.51 4.01 3.69 1pqzA1 GLY 109 HA3 0.03 0.10 0.32 -0.51 4.01 3.96 1pqzA1 ASN 110 H 0.07 0.38 -0.96 -0.55 8.53 7.48 1pqzA1 ASN 110 HA 0.05 0.11 0.88 -0.75 4.76 5.04 1pqzA1 ASN 110 HB2 0.10 0.15 0.22 -0.04 2.88 3.31 1pqzA1 ASN 110 HB3 0.07 0.06 0.07 -0.04 2.79 2.95 1pqzA1 ASN 110 HD21 0.04 -0.06 0.05 -0.04 7.03 7.02 1pqzA1 ASN 110 HD22 0.06 0.05 0.11 -0.04 7.74 7.92 1pqzA1 GLU 111 H 0.04 0.15 0.16 -0.55 8.60 8.41 1pqzA1 GLU 111 HA 0.07 0.21 0.64 -0.75 4.29 4.46 1pqzA1 GLU 111 HB2 0.02 -0.02 0.13 -0.04 2.09 2.19 1pqzA1 GLU 111 HB3 0.04 -0.01 0.10 -0.04 1.99 2.07 1pqzA1 GLU 111 HG2 0.06 0.03 -0.09 -0.04 2.34 2.30 1pqzA1 GLU 111 HG3 0.09 0.06 0.18 -0.04 2.34 2.63 1pqzA1 THR 112 H 0.14 0.22 0.11 -0.55 8.28 8.20 1pqzA1 THR 112 HA 0.11 0.29 1.12 -0.75 4.39 5.15 1pqzA1 THR 112 HB 0.16 0.02 0.09 -0.04 4.32 4.54 1pqzA1 THR 112 HG23 0.30 0.07 -0.14 -0.04 1.22 1.41 1pqzA1 GLU 113 H 0.17 0.10 0.18 -0.55 8.60 8.50 1pqzA1 GLU 113 HA 0.08 0.25 1.01 -0.75 4.29 4.88 1pqzA1 GLU 113 HB2 0.06 0.03 0.08 -0.04 2.09 2.22 1pqzA1 GLU 113 HB3 0.05 -0.05 0.02 -0.04 1.99 1.97 1pqzA1 GLU 113 HG2 0.03 -0.08 0.02 -0.04 2.34 2.27 1pqzA1 GLU 113 HG3 0.04 0.07 0.06 -0.04 2.34 2.47 1pqzA1 ASP 114 H 0.07 0.17 0.10 -0.55 8.40 8.19 1pqzA1 ASP 114 HA 0.10 0.27 0.98 -0.75 4.63 5.23 1pqzA1 ASP 114 HB2 0.07 -0.02 0.16 -0.04 2.71 2.88 1pqzA1 ASP 114 HB3 0.07 0.02 0.24 -0.04 2.70 2.98 1pqzA1 ASP 115 H 0.06 0.07 -0.17 -0.55 8.40 7.82 1pqzA1 ASP 115 HA 0.02 0.12 0.56 -0.75 4.63 4.58 1pqzA1 ASP 115 HB2 0.01 -0.06 0.03 -0.04 2.71 2.65 1pqzA1 ASP 115 HB3 0.01 0.05 0.08 -0.04 2.70 2.79 1pqzA1 THR 116 H 0.01 0.12 0.02 -0.55 8.28 7.88 1pqzA1 THR 116 HA 0.02 0.27 0.85 -0.75 4.39 4.78 1pqzA1 THR 116 HB 0.00 -0.03 0.09 -0.04 4.32 4.34 1pqzA1 THR 116 HG23 0.00 0.03 -0.22 -0.04 1.22 0.99 1pqzA1 ALA 117 H 0.02 0.12 -0.12 -0.55 8.40 7.87 1pqzA1 ALA 117 HA 0.00 0.01 0.43 -0.75 4.34 4.04 1pqzA1 ALA 117 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 1pqzA1 THR 118 H -0.00 0.10 0.20 -0.55 8.28 8.03 1pqzA1 THR 118 HA -0.00 0.23 0.94 -0.75 4.39 4.80 1pqzA1 THR 118 HB -0.00 -0.02 0.07 -0.04 4.32 4.33 1pqzA1 THR 118 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.02 1pqzA1 SER 119 H -0.01 0.37 0.09 -0.55 8.46 8.36 1pqzA1 SER 119 HA -0.01 0.06 0.52 -0.75 4.49 4.31 1pqzA1 SER 119 HB2 -0.02 -0.00 0.02 -0.04 3.95 3.91 1pqzA1 SER 119 HB3 -0.01 0.11 -0.20 -0.04 3.93 3.79 1pqzA1 ALA 120 H -0.01 0.18 0.11 -0.55 8.40 8.13 1pqzA1 ALA 120 HA -0.01 0.08 0.35 -0.75 4.34 4.01 1pqzA1 ALA 120 HB3 -0.02 0.06 0.05 -0.04 1.41 1.46 1pqzA1 SER 121 H -0.01 0.08 -0.10 -0.55 8.46 7.89 1pqzA1 SER 121 HA -0.01 0.07 0.42 -0.75 4.49 4.22 1pqzA1 SER 121 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 1pqzA1 SER 121 HB3 -0.00 0.03 0.03 -0.04 3.93 3.94 1pqzA1 GLU 122 H -0.01 0.17 0.23 -0.55 8.60 8.45 1pqzA1 GLU 122 HA -0.00 0.02 0.43 -0.75 4.29 3.98 1pqzA1 GLU 122 HB2 -0.00 0.01 -0.14 -0.04 2.09 1.91 1pqzA1 GLU 122 HB3 -0.01 0.27 0.21 -0.04 1.99 2.43 1pqzA1 GLU 122 HG2 -0.01 -0.10 0.20 -0.04 2.34 2.39 1pqzA1 GLU 122 HG3 -0.01 -0.01 0.14 -0.04 2.34 2.42 1pqzA1 ARG 123 H -0.01 0.62 -0.51 -0.55 8.46 8.01 1pqzA1 ARG 123 HA -0.01 0.10 0.45 -0.75 4.34 4.12 1pqzA1 ARG 123 HB2 -0.01 -0.00 0.11 -0.04 1.90 1.95 1pqzA1 ARG 123 HB3 -0.01 0.14 0.13 -0.04 1.80 2.02 1pqzA1 ARG 123 HG2 -0.01 -0.04 0.09 -0.04 1.67 1.67 1pqzA1 ARG 123 HG3 -0.01 -0.05 0.15 -0.04 1.67 1.72 1pqzA1 ARG 123 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 1pqzA1 ARG 123 HD3 -0.02 -0.01 0.04 -0.04 3.22 3.19 1pqzA1 ALA 124 H -0.00 -0.07 -0.70 -0.55 8.40 7.08 1pqzA1 ALA 124 HA 0.01 0.14 0.52 -0.75 4.34 4.25 1pqzA1 ALA 124 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1pqzA1 ARG 125 H -0.01 0.54 -0.14 -0.55 8.46 8.31 1pqzA1 ARG 125 HA -0.01 0.08 0.46 -0.75 4.34 4.12 1pqzA1 ARG 125 HB2 -0.01 -0.06 0.17 -0.04 1.90 1.96 1pqzA1 ARG 125 HB3 -0.01 0.15 0.10 -0.04 1.80 1.99 1pqzA1 ARG 125 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.66 1pqzA1 ARG 125 HG3 -0.01 -0.00 0.10 -0.04 1.67 1.71 1pqzA1 ARG 125 HD2 -0.01 0.01 0.02 -0.04 3.22 3.21 1pqzA1 ARG 125 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.20 1pqzA1 ASP 126 H -0.01 0.06 -0.89 -0.55 8.40 7.02 1pqzA1 ASP 126 HA -0.02 0.12 0.58 -0.75 4.63 4.55 1pqzA1 ASP 126 HB2 -0.01 0.33 0.25 -0.04 2.71 3.25 1pqzA1 ASP 126 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.65 1pqzA1 CYS 127 H 0.00 0.57 0.15 -0.55 8.50 8.66 1pqzA1 CYS 127 HA 0.00 0.04 0.40 -0.75 4.58 4.27 1pqzA1 CYS 127 HB2 0.09 0.04 0.09 -0.04 2.97 3.14 1pqzA1 CYS 127 HB3 0.05 0.06 0.18 -0.04 2.97 3.21 1pqzA1 GLN 128 H -0.01 0.55 -0.37 -0.55 8.47 8.09 1pqzA1 GLN 128 HA -0.02 0.01 0.34 -0.75 4.36 3.94 1pqzA1 GLN 128 HB2 -0.01 0.07 0.10 -0.04 2.15 2.28 1pqzA1 GLN 128 HB3 -0.02 -0.03 0.13 -0.04 2.02 2.06 1pqzA1 GLN 128 HG2 -0.02 -0.02 -0.03 -0.04 2.40 2.30 1pqzA1 GLN 128 HG3 -0.03 -0.01 -0.30 -0.04 2.39 2.01 1pqzA1 GLN 128 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 1pqzA1 GLN 128 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1pqzA1 LYS 129 H -0.04 0.39 -0.30 -0.55 8.42 7.92 1pqzA1 LYS 129 HA -0.06 0.03 0.46 -0.75 4.32 4.00 1pqzA1 LYS 129 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.81 1pqzA1 LYS 129 HB3 -0.04 0.09 0.17 -0.04 1.79 1.97 1pqzA1 LYS 129 HG2 -0.05 0.30 0.29 -0.04 1.46 1.95 1pqzA1 LYS 129 HG3 -0.07 -0.06 -0.11 -0.04 1.46 1.18 1pqzA1 LYS 129 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 1pqzA1 LYS 129 HD3 -0.03 0.05 0.07 -0.04 1.68 1.74 1pqzA1 LYS 129 HE2 -0.03 -0.12 0.11 -0.04 2.99 2.92 1pqzA1 LYS 129 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 1pqzA1 LYS 130 H -0.10 0.54 -0.27 -0.55 8.42 8.04 1pqzA1 LYS 130 HA -0.32 -0.00 0.43 -0.75 4.32 3.68 1pqzA1 LYS 130 HB2 -0.16 0.05 0.08 -0.04 1.87 1.81 1pqzA1 LYS 130 HB3 -0.16 0.12 0.13 -0.04 1.79 1.84 1pqzA1 LYS 130 HG2 -0.90 -0.01 -0.12 -0.04 1.46 0.39 1pqzA1 LYS 130 HG3 -0.83 -0.06 0.05 -0.04 1.46 0.58 1pqzA1 LYS 130 HD2 -0.00 -0.03 -0.05 -0.04 1.69 1.57 1pqzA1 LYS 130 HD3 -0.06 0.00 -0.04 -0.04 1.68 1.53 1pqzA1 LYS 130 HE2 0.06 0.00 -0.04 -0.04 2.99 2.98 1pqzA1 LYS 130 HE3 0.26 0.01 -0.06 -0.04 2.99 3.15 1pqzA1 LEU 131 H -0.11 0.56 -0.26 -0.55 8.37 8.01 1pqzA1 LEU 131 HA -0.07 -0.02 0.40 -0.75 4.35 3.91 1pqzA1 LEU 131 HB2 -0.02 0.03 0.10 -0.04 1.64 1.71 1pqzA1 LEU 131 HB3 -0.05 0.27 0.19 -0.04 1.64 2.01 1pqzA1 LEU 131 HG -0.04 0.01 -0.17 -0.04 1.64 1.39 1pqzA1 LEU 131 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1pqzA1 LEU 131 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1pqzA1 THR 132 H -0.10 0.40 -0.21 -0.55 8.28 7.83 1pqzA1 THR 132 HA -0.08 0.02 0.36 -0.75 4.39 3.93 1pqzA1 THR 132 HB -0.08 0.17 0.19 -0.04 4.32 4.56 1pqzA1 THR 132 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.99 1pqzA1 GLU 133 H -0.16 0.48 -0.12 -0.55 8.60 8.25 1pqzA1 GLU 133 HA -0.09 0.04 0.45 -0.75 4.29 3.94 1pqzA1 GLU 133 HB2 -0.06 -0.05 0.04 -0.04 2.09 1.98 1pqzA1 GLU 133 HB3 -0.09 0.01 0.10 -0.04 1.99 1.97 1pqzA1 GLU 133 HG2 -0.30 0.05 0.28 -0.04 2.34 2.33 1pqzA1 GLU 133 HG3 -0.47 0.04 0.08 -0.04 2.34 1.94 1pqzA1 TYR 134 H -0.26 0.71 -0.10 -0.55 8.29 8.08 1pqzA1 TYR 134 HA -0.76 -0.03 0.38 -0.75 4.56 3.39 1pqzA1 TYR 134 HB2 -0.33 0.12 0.18 -0.04 3.06 2.99 1pqzA1 TYR 134 HB3 -0.67 -0.05 -0.03 -0.04 2.98 2.18 1pqzA1 TYR 134 HD2 -0.37 -0.02 -0.09 -0.04 7.15 6.64 1pqzA1 TYR 134 HE2 -0.11 -0.04 -0.06 -0.04 6.85 6.60 1pqzA1 ARG 135 H -0.16 0.71 -0.11 -0.55 8.46 8.36 1pqzA1 ARG 135 HA -0.24 -0.03 0.38 -0.75 4.34 3.69 1pqzA1 ARG 135 HB2 -0.11 0.14 0.12 -0.04 1.90 2.01 1pqzA1 ARG 135 HB3 -0.10 -0.04 0.02 -0.04 1.80 1.64 1pqzA1 ARG 135 HG2 -0.09 -0.05 0.02 -0.04 1.67 1.50 1pqzA1 ARG 135 HG3 -0.09 0.14 0.08 -0.04 1.67 1.75 1pqzA1 ARG 135 HD2 -0.06 0.01 -0.08 -0.04 3.22 3.04 1pqzA1 ARG 135 HD3 -0.06 0.00 -0.01 -0.04 3.22 3.12 1pqzA1 LYS 136 H -0.16 0.39 -0.40 -0.55 8.42 7.69 1pqzA1 LYS 136 HA -0.10 0.03 0.47 -0.75 4.32 3.97 1pqzA1 LYS 136 HB2 -0.09 0.13 0.20 -0.04 1.87 2.06 1pqzA1 LYS 136 HB3 -0.06 -0.05 0.05 -0.04 1.79 1.68 1pqzA1 LYS 136 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.33 1pqzA1 LYS 136 HG3 -0.09 0.36 0.16 -0.04 1.46 1.85 1pqzA1 LYS 136 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.59 1pqzA1 LYS 136 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.58 1pqzA1 LYS 136 HE2 -0.05 0.02 -0.12 -0.04 2.99 2.79 1pqzA1 LYS 136 HE3 -0.04 -0.05 -0.04 -0.04 2.99 2.82 1pqzA1 LEU 137 H -0.27 0.43 0.00 -0.55 8.37 7.99 1pqzA1 LEU 137 HA -0.07 0.02 0.36 -0.75 4.35 3.90 1pqzA1 LEU 137 HB2 -0.92 0.06 0.10 -0.04 1.64 0.84 1pqzA1 LEU 137 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 1pqzA1 LEU 137 HG -0.16 0.33 0.11 -0.04 1.64 1.88 1pqzA1 LEU 137 HD13 0.13 -0.03 -0.04 -0.04 0.93 0.95 1pqzA1 LEU 137 HD23 0.06 -0.02 0.00 -0.04 0.89 0.90 1pqzA1 VAL 138 H -0.62 0.53 -0.24 -0.55 8.24 7.37 1pqzA1 VAL 138 HA -0.31 -0.05 0.35 -0.75 4.13 3.35 1pqzA1 VAL 138 HB -0.27 0.18 0.16 -0.04 2.12 2.15 1pqzA1 VAL 138 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 1pqzA1 VAL 138 HG23 -0.58 0.05 -0.02 -0.04 0.95 0.35 1pqzA1 LEU 139 H -0.13 0.48 -0.09 -0.55 8.37 8.08 1pqzA1 LEU 139 HA -0.01 -0.05 0.38 -0.75 4.35 3.92 1pqzA1 LEU 139 HB2 -0.05 0.18 0.17 -0.04 1.64 1.90 1pqzA1 LEU 139 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.61 1pqzA1 LEU 139 HG -0.09 0.36 0.21 -0.04 1.64 2.09 1pqzA1 LEU 139 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.83 1pqzA1 LEU 139 HD23 -0.04 -0.04 0.05 -0.04 0.89 0.82 1pqzA1 ALA 140 H -0.01 0.32 -0.39 -0.55 8.40 7.77 1pqzA1 ALA 140 HA 0.04 0.07 0.60 -0.75 4.34 4.29 1pqzA1 ALA 140 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 1pqzA1 SER 141 H 0.13 0.53 -0.21 -0.55 8.46 8.36 1pqzA1 SER 141 HA 0.14 0.14 0.63 -0.75 4.49 4.65 1pqzA1 SER 141 HB2 0.25 -0.14 -0.01 -0.04 3.95 4.01 1pqzA1 SER 141 HB3 0.33 -0.01 -0.09 -0.04 3.93 4.11 1pqzA1 ALA 142 H 0.14 0.19 -0.46 -0.55 8.40 7.72 1pqzA1 ALA 142 HA 0.28 0.06 0.31 -0.75 4.34 4.23 1pqzA1 ALA 142 HB3 0.10 -0.00 0.06 -0.04 1.41 1.53 1pqzA1 VAL 143 H 0.26 0.81 0.39 -0.55 8.24 9.16 1pqzA1 VAL 143 HA 0.12 0.12 0.90 -0.75 4.13 4.52 1pqzA1 VAL 143 HB 0.25 -0.22 0.16 -0.04 2.12 2.26 1pqzA1 VAL 143 HG13 0.10 0.04 -0.00 -0.04 0.97 1.07 1pqzA1 VAL 143 HG23 0.07 0.03 -0.10 -0.04 0.95 0.91 1pqzA1 SER 144 H 0.09 0.07 0.12 -0.55 8.46 8.19 1pqzA1 SER 144 HA 0.08 0.22 0.47 -0.75 4.49 4.50 1pqzA1 SER 144 HB2 0.05 -0.01 0.15 -0.04 3.95 4.10 1pqzA1 SER 144 HB3 0.06 -0.07 0.08 -0.04 3.93 3.95 1pqzA1 PRO 145 HA 0.20 0.31 0.39 -0.51 4.44 4.83 1pqzA1 PRO 145 HB2 0.02 -0.04 -0.16 -0.04 2.28 2.06 1pqzA1 PRO 145 HB3 -0.05 -0.01 -0.10 -0.04 2.02 1.82 1pqzA1 PRO 145 HG2 -0.02 -0.01 -0.08 -0.04 2.03 1.88 1pqzA1 PRO 145 HG3 -0.14 -0.02 -0.11 -0.04 2.03 1.72 1pqzA1 PRO 145 HD2 0.02 0.07 0.09 -0.04 3.68 3.82 1pqzA1 PRO 145 HD3 0.02 0.09 -0.01 -0.04 3.65 3.70 1pqzA1 GLN 146 H 0.14 0.61 0.25 -0.55 8.47 8.92 1pqzA1 GLN 146 HA 0.06 0.10 0.70 -0.75 4.36 4.47 1pqzA1 GLN 146 HB2 0.08 -0.09 0.12 -0.04 2.15 2.22 1pqzA1 GLN 146 HB3 0.05 -0.03 -0.01 -0.04 2.02 2.00 1pqzA1 GLN 146 HG2 0.05 0.02 -0.01 -0.04 2.40 2.41 1pqzA1 GLN 146 HG3 0.07 0.16 -0.02 -0.04 2.39 2.56 1pqzA1 GLN 146 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.87 1pqzA1 GLN 146 HE22 0.05 0.11 -0.03 -0.04 7.69 7.78 1pqzA1 LEU 147 H 0.05 0.19 0.13 -0.55 8.37 8.19 1pqzA1 LEU 147 HA 0.09 0.44 1.15 -0.75 4.35 5.27 1pqzA1 LEU 147 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 1pqzA1 LEU 147 HB3 0.02 -0.02 -0.09 -0.04 1.64 1.50 1pqzA1 LEU 147 HG 0.01 0.09 -0.31 -0.04 1.64 1.39 1pqzA1 LEU 147 HD13 -0.03 -0.00 -0.16 -0.04 0.93 0.70 1pqzA1 LEU 147 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.65 1pqzA1 GLU 148 H 0.15 0.65 0.36 -0.55 8.60 9.21 1pqzA1 GLU 148 HA 0.11 0.14 0.83 -0.75 4.29 4.63 1pqzA1 GLU 148 HB2 0.14 -0.02 -0.01 -0.04 2.09 2.16 1pqzA1 GLU 148 HB3 0.13 -0.01 -0.04 -0.04 1.99 2.03 1pqzA1 GLU 148 HG2 0.07 -0.02 -0.54 -0.04 2.34 1.80 1pqzA1 GLU 148 HG3 0.05 -0.03 -0.12 -0.04 2.34 2.20 1pqzA1 VAL 149 H 0.21 0.19 0.15 -0.55 8.24 8.24 1pqzA1 VAL 149 HA 0.31 0.35 1.06 -0.75 4.13 5.10 1pqzA1 VAL 149 HB 0.46 -0.12 -0.01 -0.04 2.12 2.41 1pqzA1 VAL 149 HG13 0.58 -0.01 -0.27 -0.04 0.97 1.23 1pqzA1 VAL 149 HG23 0.25 -0.02 -0.44 -0.04 0.95 0.70 1pqzA1 GLU 150 H 0.27 0.87 0.34 -0.55 8.60 9.54 1pqzA1 GLU 150 HA 0.25 0.13 0.93 -0.75 4.29 4.85 1pqzA1 GLU 150 HB2 0.19 -0.01 0.13 -0.04 2.09 2.35 1pqzA1 GLU 150 HB3 0.12 0.03 -0.04 -0.04 1.99 2.06 1pqzA1 GLU 150 HG2 0.14 0.02 -0.05 -0.04 2.34 2.41 1pqzA1 GLU 150 HG3 0.21 -0.04 -0.27 -0.04 2.34 2.20 1pqzA1 ARG 151 H 0.14 0.20 0.20 -0.55 8.46 8.45 1pqzA1 ARG 151 HA -0.30 0.37 1.15 -0.75 4.34 4.81 1pqzA1 ARG 151 HB2 -1.42 -0.05 -0.03 -0.04 1.90 0.37 1pqzA1 ARG 151 HB3 -0.31 -0.01 0.10 -0.04 1.80 1.54 1pqzA1 ARG 151 HG2 -0.43 0.01 -0.22 -0.04 1.67 0.99 1pqzA1 ARG 151 HG3 -0.74 0.01 -0.07 -0.04 1.67 0.84 1pqzA1 ARG 151 HD2 -0.75 -0.03 -0.09 -0.04 3.22 2.32 1pqzA1 ARG 151 HD3 -2.41 -0.02 -0.07 -0.04 3.22 0.69 1pqzA1 ARG 152 H -0.18 0.61 0.32 -0.55 8.46 8.65 1pqzA1 ARG 152 HA -0.04 0.12 0.87 -0.75 4.34 4.53 1pqzA1 ARG 152 HB2 -0.02 -0.00 -0.21 -0.04 1.90 1.62 1pqzA1 ARG 152 HB3 -0.04 -0.04 0.04 -0.04 1.80 1.72 1pqzA1 ARG 152 HG2 0.00 -0.03 -0.06 -0.04 1.67 1.55 1pqzA1 ARG 152 HG3 -0.01 0.17 -0.07 -0.04 1.67 1.72 1pqzA1 ARG 152 HD2 0.00 -0.00 0.12 -0.04 3.22 3.30 1pqzA1 ARG 152 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1pqzA1 SER 153 H -0.04 0.13 0.15 -0.55 8.46 8.16 1pqzA1 SER 153 HA -0.08 0.17 0.56 -0.75 4.49 4.39 1pqzA1 SER 153 HB2 -0.04 -0.00 0.12 -0.04 3.95 3.99 1pqzA1 SER 153 HB3 -0.02 -0.03 0.12 -0.04 3.93 3.95 1pqzA1 SER 154 H -0.05 0.55 -0.02 -0.55 8.46 8.40 1pqzA1 SER 154 HA -0.02 0.09 0.71 -0.75 4.49 4.51 1pqzA1 SER 154 HB2 0.04 0.08 -0.28 -0.04 3.95 3.75 1pqzA1 SER 154 HB3 0.04 -0.06 -0.20 -0.04 3.93 3.67 1pqzA1 GLY 155 H -0.04 0.14 0.06 -0.55 8.43 8.04 1pqzA1 GLY 155 HA2 -0.05 0.06 0.34 -0.51 4.01 3.84 1pqzA1 GLY 155 HA3 -0.06 0.11 0.66 -0.51 4.01 4.21 1pqzA1 ARG 156 H -0.04 0.16 0.15 -0.55 8.46 8.18 1pqzA1 ARG 156 HA -0.03 0.22 0.75 -0.75 4.34 4.54 1pqzA1 ARG 156 HB2 -0.03 0.01 0.08 -0.04 1.90 1.92 1pqzA1 ARG 156 HB3 -0.02 0.05 0.15 -0.04 1.80 1.94 1pqzA1 ARG 156 HG2 -0.02 0.05 -0.03 -0.04 1.67 1.64 1pqzA1 ARG 156 HG3 -0.03 -0.07 -0.03 -0.04 1.67 1.50 1pqzA1 ARG 156 HD2 -0.02 0.02 -0.00 -0.04 3.22 3.18 1pqzA1 ARG 156 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 1pqzA1 GLU 157 H -0.04 0.04 -0.12 -0.55 8.60 7.93 1pqzA1 GLU 157 HA -0.02 0.34 1.03 -0.75 4.29 4.89 1pqzA1 GLU 157 HB2 -0.03 -0.05 0.13 -0.04 2.09 2.10 1pqzA1 GLU 157 HB3 -0.03 0.04 0.25 -0.04 1.99 2.21 1pqzA1 GLU 157 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 1pqzA1 GLU 157 HG3 -0.02 0.10 -0.00 -0.04 2.34 2.38 1pqzA1 GLY 158 H -0.03 0.22 -0.32 -0.55 8.43 7.76 1pqzA1 GLY 158 HA2 -0.04 0.05 0.31 -0.51 4.01 3.83 1pqzA1 GLY 158 HA3 -0.03 0.10 0.53 -0.51 4.01 4.10 1pqzA1 GLY 159 H -0.05 -0.13 -0.59 -0.55 8.43 7.11 1pqzA1 GLY 159 HA2 -0.08 0.04 0.50 -0.51 4.01 3.96 1pqzA1 GLY 159 HA3 -0.06 0.07 0.35 -0.51 4.01 3.86 1pqzA1 MET 160 H -0.13 0.62 0.36 -0.55 8.47 8.78 1pqzA1 MET 160 HA -0.13 0.13 0.90 -0.75 4.52 4.66 1pqzA1 MET 160 HB2 -0.29 -0.07 -0.10 -0.04 2.15 1.64 1pqzA1 MET 160 HB3 -0.34 0.00 -0.10 -0.04 2.03 1.55 1pqzA1 MET 160 HG2 -0.16 0.21 -0.53 -0.04 2.63 2.11 1pqzA1 MET 160 HG3 -0.27 -0.13 -0.13 -0.04 2.56 2.00 1pqzA1 MET 160 HE3 -0.15 -0.02 -0.06 -0.04 2.10 1.83 1pqzA1 ARG 161 H -0.14 0.96 0.36 -0.55 8.46 9.09 1pqzA1 ARG 161 HA -0.35 0.24 1.11 -0.75 4.34 4.57 1pqzA1 ARG 161 HB2 0.11 -0.04 -0.01 -0.04 1.90 1.91 1pqzA1 ARG 161 HB3 -0.07 -0.03 0.10 -0.04 1.80 1.76 1pqzA1 ARG 161 HG2 -0.28 0.03 -0.37 -0.04 1.67 1.01 1pqzA1 ARG 161 HG3 -0.76 0.01 -0.07 -0.04 1.67 0.81 1pqzA1 ARG 161 HD2 -0.05 -0.03 -0.13 -0.04 3.22 2.97 1pqzA1 ARG 161 HD3 0.14 -0.01 -0.10 -0.04 3.22 3.21 1pqzA1 LEU 162 H -0.59 0.68 0.36 -0.55 8.37 8.26 1pqzA1 LEU 162 HA -0.26 0.31 1.01 -0.75 4.35 4.65 1pqzA1 LEU 162 HB2 -1.11 -0.04 0.14 -0.04 1.64 0.59 1pqzA1 LEU 162 HB3 -0.53 0.01 -0.05 -0.04 1.64 1.03 1pqzA1 LEU 162 HG -0.60 -0.04 -0.20 -0.04 1.64 0.76 1pqzA1 LEU 162 HD13 -0.59 -0.02 -0.03 -0.04 0.93 0.25 1pqzA1 LEU 162 HD23 -0.46 0.01 -0.09 -0.04 0.89 0.31 1pqzA1 ARG 163 H 0.07 0.77 0.31 -0.55 8.46 9.07 1pqzA1 ARG 163 HA 0.20 0.27 1.05 -0.75 4.34 5.10 1pqzA1 ARG 163 HB2 0.02 -0.02 -0.10 -0.04 1.90 1.76 1pqzA1 ARG 163 HB3 0.13 -0.05 0.11 -0.04 1.80 1.95 1pqzA1 ARG 163 HG2 0.19 -0.03 -0.32 -0.04 1.67 1.47 1pqzA1 ARG 163 HG3 -0.04 0.07 -0.16 -0.04 1.67 1.50 1pqzA1 ARG 163 HD2 0.09 -0.02 -0.12 -0.04 3.22 3.13 1pqzA1 ARG 163 HD3 -0.12 0.01 -0.15 -0.04 3.22 2.93 1pqzA1 CYS 164 H 0.37 0.77 0.34 -0.55 8.50 9.43 1pqzA1 CYS 164 HA 0.17 0.19 0.98 -0.75 4.58 5.17 1pqzA1 CYS 164 HB2 -0.69 -0.04 -0.04 -0.04 2.97 2.16 1pqzA1 CYS 164 HB3 -0.32 -0.02 0.10 -0.04 2.97 2.69 1pqzA1 PHE 165 H 0.24 0.84 0.40 -0.55 8.34 9.27 1pqzA1 PHE 165 HA 0.14 0.29 1.15 -0.75 4.62 5.44 1pqzA1 PHE 165 HB2 0.10 0.00 0.02 -0.04 3.15 3.23 1pqzA1 PHE 165 HB3 0.10 -0.02 -0.07 -0.04 3.06 3.02 1pqzA1 PHE 165 HD2 0.12 0.02 -0.14 -0.04 7.28 7.23 1pqzA1 PHE 165 HE2 0.06 -0.03 -0.16 -0.04 7.38 7.21 1pqzA1 PHE 165 HZ 0.05 -0.01 -0.12 -0.04 7.32 7.20 1pqzA1 ALA 166 H 0.30 0.72 0.34 -0.55 8.40 9.22 1pqzA1 ALA 166 HA 0.13 0.26 0.80 -0.75 4.34 4.77 1pqzA1 ALA 166 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.27 1pqzA1 ARG 167 H 0.19 0.69 0.28 -0.55 8.46 9.07 1pqzA1 ARG 167 HA 0.29 0.22 1.22 -0.75 4.34 5.32 1pqzA1 ARG 167 HB2 0.09 0.02 0.03 -0.04 1.90 1.99 1pqzA1 ARG 167 HB3 0.07 -0.06 0.10 -0.04 1.80 1.87 1pqzA1 ARG 167 HG2 -0.01 -0.01 -0.10 -0.04 1.67 1.52 1pqzA1 ARG 167 HG3 0.16 -0.05 -0.33 -0.04 1.67 1.40 1pqzA1 ARG 167 HD2 -0.01 0.03 -0.10 -0.04 3.22 3.10 1pqzA1 ARG 167 HD3 -0.09 -0.00 -0.06 -0.04 3.22 3.03 1pqzA1 ASP 168 H 0.10 0.09 0.16 -0.55 8.40 8.20 1pqzA1 ASP 168 HA 0.03 -0.10 0.36 -0.75 4.63 4.16 1pqzA1 ASP 168 HB2 0.08 0.08 -0.10 -0.04 2.71 2.73 1pqzA1 ASP 168 HB3 0.05 0.04 0.19 -0.04 2.70 2.94 1pqzA1 TYR 169 H 0.01 0.28 0.01 -0.55 8.29 8.04 1pqzA1 TYR 169 HA 0.14 0.39 0.80 -0.75 4.56 5.14 1pqzA1 TYR 169 HB2 0.11 0.14 -0.05 -0.04 3.06 3.22 1pqzA1 TYR 169 HB3 0.11 -0.05 -0.30 -0.04 2.98 2.70 1pqzA1 TYR 169 HD2 0.12 0.03 -0.44 -0.04 7.15 6.82 1pqzA1 TYR 169 HE2 0.05 0.09 -0.23 -0.04 6.85 6.72 1pqzA1 TYR 170 H 0.40 0.69 0.29 -0.55 8.29 9.11 1pqzA1 TYR 170 HA 0.22 -0.06 0.48 -0.75 4.56 4.45 1pqzA1 TYR 170 HB2 0.10 0.04 -0.23 -0.04 3.06 2.93 1pqzA1 TYR 170 HB3 0.12 0.07 -0.02 -0.04 2.98 3.11 1pqzA1 TYR 170 HD2 0.15 0.17 -0.16 -0.04 7.15 7.27 1pqzA1 TYR 170 HE2 0.20 0.00 -0.01 -0.04 6.85 7.01 1pqzA1 PRO 171 HA -0.79 0.11 0.31 -0.51 4.44 3.55 1pqzA1 PRO 171 HB2 -0.27 -0.06 0.09 -0.04 2.28 2.00 1pqzA1 PRO 171 HB3 -0.61 0.07 0.08 -0.04 2.02 1.52 1pqzA1 PRO 171 HG2 -0.07 0.01 -0.05 -0.04 2.03 1.87 1pqzA1 PRO 171 HG3 -0.09 0.07 0.02 -0.04 2.03 1.98 1pqzA1 PRO 171 HD2 0.04 -0.01 0.23 -0.04 3.68 3.90 1pqzA1 PRO 171 HD3 -0.00 0.20 0.02 -0.04 3.65 3.82 1pqzA1 ALA 172 H -0.42 0.10 0.06 -0.55 8.40 7.60 1pqzA1 ALA 172 HA -0.62 0.10 0.26 -0.75 4.34 3.33 1pqzA1 ALA 172 HB3 -0.95 0.01 0.01 -0.04 1.41 0.44 1pqzA1 ASP 173 H -0.12 0.05 -0.09 -0.55 8.40 7.69 1pqzA1 ASP 173 HA -0.03 0.01 0.35 -0.75 4.63 4.22 1pqzA1 ASP 173 HB2 -0.05 0.04 0.12 -0.04 2.71 2.78 1pqzA1 ASP 173 HB3 -0.03 -0.06 0.13 -0.04 2.70 2.70 1pqzA1 LEU 174 H 0.01 0.20 0.22 -0.55 8.37 8.26 1pqzA1 LEU 174 HA -0.06 0.08 0.84 -0.75 4.35 4.46 1pqzA1 LEU 174 HB2 -0.18 0.10 -0.35 -0.04 1.64 1.16 1pqzA1 LEU 174 HB3 -0.16 -0.00 -0.03 -0.04 1.64 1.41 1pqzA1 LEU 174 HG -0.20 0.12 -0.37 -0.04 1.64 1.15 1pqzA1 LEU 174 HD13 -0.19 -0.00 -0.31 -0.04 0.93 0.38 1pqzA1 LEU 174 HD23 -0.81 -0.01 -0.20 -0.04 0.89 -0.17 1pqzA1 GLU 175 H -0.05 0.65 0.30 -0.55 8.60 8.95 1pqzA1 GLU 175 HA -0.02 0.07 0.67 -0.75 4.29 4.25 1pqzA1 GLU 175 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.13 1pqzA1 GLU 175 HB3 -0.01 0.00 0.25 -0.04 1.99 2.19 1pqzA1 GLU 175 HG2 0.04 0.06 -0.29 -0.04 2.34 2.12 1pqzA1 GLU 175 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.30 1pqzA1 ILE 176 H -0.03 0.27 0.17 -0.55 8.25 8.11 1pqzA1 ILE 176 HA -0.07 0.26 0.80 -0.75 4.18 4.42 1pqzA1 ILE 176 HB -0.11 0.02 -0.26 -0.04 1.89 1.50 1pqzA1 ILE 176 HG12 -0.17 -0.05 -0.39 -0.04 1.49 0.83 1pqzA1 ILE 176 HG13 -0.18 -0.01 -0.19 -0.04 1.21 0.79 1pqzA1 ILE 176 HG23 -0.06 0.01 -0.04 -0.04 0.93 0.80 1pqzA1 ILE 176 HD13 -0.12 -0.01 -0.29 -0.04 0.88 0.43 1pqzA1 ARG 177 H -0.00 0.53 0.24 -0.55 8.46 8.67 1pqzA1 ARG 177 HA -0.07 0.11 0.76 -0.75 4.34 4.39 1pqzA1 ARG 177 HB2 0.29 -0.01 -0.01 -0.04 1.90 2.13 1pqzA1 ARG 177 HB3 -0.25 0.09 0.04 -0.04 1.80 1.64 1pqzA1 ARG 177 HG2 -0.04 0.28 -0.05 -0.04 1.67 1.81 1pqzA1 ARG 177 HG3 0.05 -0.08 -0.25 -0.04 1.67 1.35 1pqzA1 ARG 177 HD2 -0.20 0.07 0.07 -0.04 3.22 3.12 1pqzA1 ARG 177 HD3 -0.09 -0.02 0.02 -0.04 3.22 3.09 1pqzA1 TRP 178 H 0.07 0.19 0.17 -0.55 7.97 7.86 1pqzA1 TRP 178 HA 0.15 0.22 0.88 -0.75 4.62 5.12 1pqzA1 TRP 178 HB2 -0.07 0.02 0.06 -0.04 3.23 3.19 1pqzA1 TRP 178 HB3 0.07 0.01 -0.09 -0.04 3.23 3.18 1pqzA1 TRP 178 HD1 -0.08 0.01 -0.42 -0.04 7.22 6.69 1pqzA1 TRP 178 HE1 -0.06 0.19 -0.03 -0.04 10.20 10.25 1pqzA1 TRP 178 HE3 0.23 0.11 -0.15 -0.04 7.59 7.73 1pqzA1 TRP 178 HZ2 0.02 -0.07 -0.48 -0.04 7.44 6.88 1pqzA1 TRP 178 HZ3 0.20 0.13 -0.58 -0.04 7.13 6.84 1pqzA1 TRP 178 HH2 0.13 -0.07 -0.21 -0.04 7.19 7.00 1pqzA1 TRP 179 H 0.71 0.69 0.43 -0.55 7.97 9.25 1pqzA1 TRP 179 HA 0.13 0.23 0.90 -0.75 4.62 5.14 1pqzA1 TRP 179 HB2 0.10 0.00 0.01 -0.04 3.23 3.30 1pqzA1 TRP 179 HB3 0.05 -0.05 -0.16 -0.04 3.23 3.03 1pqzA1 TRP 179 HD1 0.00 0.16 -0.15 -0.04 7.22 7.20 1pqzA1 TRP 179 HE1 -0.03 0.00 -0.13 -0.04 10.20 10.01 1pqzA1 TRP 179 HE3 0.02 -0.00 -0.56 -0.04 7.59 7.00 1pqzA1 TRP 179 HZ2 -0.01 -0.02 -0.08 -0.04 7.44 7.29 1pqzA1 TRP 179 HZ3 0.01 0.08 0.02 -0.04 7.13 7.19 1pqzA1 TRP 179 HH2 -0.00 -0.02 -0.03 -0.04 7.19 7.09 1pqzA1 LYS 180 H 0.18 0.56 0.18 -0.55 8.42 8.78 1pqzA1 LYS 180 HA -0.17 0.26 1.07 -0.75 4.32 4.72 1pqzA1 LYS 180 HB2 -0.43 -0.03 -0.15 -0.04 1.87 1.22 1pqzA1 LYS 180 HB3 -0.12 -0.02 0.06 -0.04 1.79 1.68 1pqzA1 LYS 180 HG2 -0.28 0.26 -0.25 -0.04 1.46 1.15 1pqzA1 LYS 180 HG3 -1.08 -0.03 -0.08 -0.04 1.46 0.23 1pqzA1 LYS 180 HD2 -0.18 -0.03 -0.05 -0.04 1.69 1.38 1pqzA1 LYS 180 HD3 -0.12 -0.04 -0.07 -0.04 1.68 1.41 1pqzA1 LYS 180 HE2 -0.11 0.07 -0.02 -0.04 2.99 2.88 1pqzA1 LYS 180 HE3 -0.15 -0.03 -0.02 -0.04 2.99 2.75 1pqzA1 ASP 181 H -0.06 0.64 0.26 -0.55 8.40 8.69 1pqzA1 ASP 181 HA 0.03 0.35 0.59 -0.75 4.63 4.85 1pqzA1 ASP 181 HB2 -0.01 0.05 0.22 -0.04 2.71 2.92 1pqzA1 ASP 181 HB3 0.01 -0.26 0.09 -0.04 2.70 2.50 1pqzA1 ASP 182 H 0.01 0.13 0.18 -0.55 8.40 8.18 1pqzA1 ASP 182 HA -0.02 0.28 0.76 -0.75 4.63 4.90 1pqzA1 ASP 182 HB2 0.01 0.06 0.16 -0.04 2.71 2.89 1pqzA1 ASP 182 HB3 0.01 0.08 0.01 -0.04 2.70 2.75 1pqzA1 GLY 183 H 0.00 0.07 -0.18 -0.55 8.43 7.77 1pqzA1 GLY 183 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 1pqzA1 GLY 183 HA3 0.01 0.22 0.63 -0.51 4.01 4.36 1pqzA1 GLY 184 H 0.01 -0.07 -0.31 -0.55 8.43 7.51 1pqzA1 GLY 184 HA2 0.01 0.31 0.94 -0.51 4.01 4.76 1pqzA1 GLY 184 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 1pqzA1 GLY 185 H 0.01 0.09 -0.05 -0.55 8.43 7.93 1pqzA1 GLY 185 HA2 0.00 0.06 0.29 -0.51 4.01 3.85 1pqzA1 GLY 185 HA3 0.00 0.20 0.64 -0.51 4.01 4.34 1pqzA1 GLY 186 H 0.01 -0.23 -0.19 -0.55 8.43 7.48 1pqzA1 GLY 186 HA2 0.03 0.22 0.58 -0.51 4.01 4.33 1pqzA1 GLY 186 HA3 0.03 0.01 0.26 -0.51 4.01 3.80 1pqzA1 ALA 187 H 0.09 0.22 -0.00 -0.55 8.40 8.16 1pqzA1 ALA 187 HA 0.15 0.16 0.53 -0.75 4.34 4.43 1pqzA1 ALA 187 HB3 0.05 0.02 -0.07 -0.04 1.41 1.36 1pqzA1 LEU 188 H 0.14 0.67 0.12 -0.55 8.37 8.75 1pqzA1 LEU 188 HA 0.14 0.14 0.65 -0.75 4.35 4.53 1pqzA1 LEU 188 HB2 0.02 -0.00 0.10 -0.04 1.64 1.72 1pqzA1 LEU 188 HB3 0.02 0.06 0.02 -0.04 1.64 1.70 1pqzA1 LEU 188 HG 0.05 0.01 -0.02 -0.04 1.64 1.64 1pqzA1 LEU 188 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1pqzA1 LEU 188 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 1pqzA1 PRO 189 HA -1.18 0.10 0.49 -0.51 4.44 3.34 1pqzA1 PRO 189 HB2 -0.28 -0.03 0.04 -0.04 2.28 1.98 1pqzA1 PRO 189 HB3 -0.70 0.05 0.06 -0.04 2.02 1.38 1pqzA1 PRO 189 HG2 -0.06 0.01 0.10 -0.04 2.03 2.03 1pqzA1 PRO 189 HG3 -0.11 0.08 0.10 -0.04 2.03 2.06 1pqzA1 PRO 189 HD2 -0.03 0.06 0.22 -0.04 3.68 3.88 1pqzA1 PRO 189 HD3 0.13 0.18 0.35 -0.04 3.65 4.27 1pqzA1 GLN 190 H -0.45 0.64 0.38 -0.55 8.47 8.49 1pqzA1 GLN 190 HA -0.07 0.07 0.83 -0.75 4.36 4.43 1pqzA1 GLN 190 HB2 0.06 0.03 0.05 -0.04 2.15 2.25 1pqzA1 GLN 190 HB3 0.02 -0.02 -0.00 -0.04 2.02 1.98 1pqzA1 GLN 190 HG2 0.04 0.07 -0.19 -0.04 2.40 2.28 1pqzA1 GLN 190 HG3 0.26 -0.07 -0.24 -0.04 2.39 2.30 1pqzA1 GLN 190 HE21 -0.00 -0.05 -0.14 -0.04 6.97 6.73 1pqzA1 GLN 190 HE22 -0.03 0.15 -0.61 -0.04 7.69 7.16 1pqzA1 THR 191 H -0.06 0.14 0.16 -0.55 8.28 7.96 1pqzA1 THR 191 HA -0.09 0.12 0.74 -0.75 4.39 4.41 1pqzA1 THR 191 HB -0.04 -0.04 0.09 -0.04 4.32 4.28 1pqzA1 THR 191 HG23 -0.05 0.03 -0.06 -0.04 1.22 1.10 1pqzA1 SER 192 H -0.05 0.19 0.20 -0.55 8.46 8.25 1pqzA1 SER 192 HA 0.01 0.13 0.89 -0.75 4.49 4.76 1pqzA1 SER 192 HB2 0.01 -0.14 0.08 -0.04 3.95 3.85 1pqzA1 SER 192 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 1pqzA1 LYS 193 H 0.04 0.10 0.19 -0.55 8.42 8.20 1pqzA1 LYS 193 HA 0.00 0.10 0.49 -0.75 4.32 4.15 1pqzA1 LYS 193 HB2 0.03 0.01 0.13 -0.04 1.87 1.99 1pqzA1 LYS 193 HB3 0.05 -0.07 0.13 -0.04 1.79 1.85 1pqzA1 LYS 193 HG2 0.00 0.01 -0.14 -0.04 1.46 1.29 1pqzA1 LYS 193 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 1pqzA1 LYS 193 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1pqzA1 LYS 193 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1pqzA1 LYS 193 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1pqzA1 LYS 193 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1pqzA1 GLN 194 H 0.00 -0.06 -0.08 -0.55 8.47 7.78 1pqzA1 GLN 194 HA -0.05 0.16 0.59 -0.75 4.36 4.31 1pqzA1 GLN 194 HB2 -0.09 -0.01 0.10 -0.04 2.15 2.11 1pqzA1 GLN 194 HB3 -0.38 -0.29 0.16 -0.04 2.02 1.46 1pqzA1 GLN 194 HG2 -0.13 0.05 -0.01 -0.04 2.40 2.26 1pqzA1 GLN 194 HG3 -0.03 -0.05 -0.04 -0.04 2.39 2.23 1pqzA1 GLN 194 HE21 0.07 0.02 -0.04 -0.04 6.97 6.97 1pqzA1 GLN 194 HE22 0.05 -0.03 -0.03 -0.04 7.69 7.64 1pqzA1 HIS 195 H -0.23 0.12 -0.07 -0.55 8.41 7.69 1pqzA1 HIS 195 HA -0.06 0.09 0.42 -0.75 4.63 4.33 1pqzA1 HIS 195 HB2 -0.02 0.31 0.07 -0.04 3.26 3.58 1pqzA1 HIS 195 HB3 0.02 -0.22 0.02 -0.04 3.20 2.97 1pqzA1 HIS 195 HD2 -0.03 0.13 -0.26 -0.04 6.97 6.77 1pqzA1 HIS 195 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.66 1pqzA1 HIS 196 H 0.02 0.07 0.08 -0.55 8.41 8.03 1pqzA1 HIS 196 HA -0.19 -0.09 0.46 -0.75 4.63 4.06 1pqzA1 HIS 196 HB2 -0.17 0.27 0.14 -0.04 3.26 3.47 1pqzA1 HIS 196 HB3 -0.10 0.10 0.09 -0.04 3.20 3.24 1pqzA1 HIS 196 HD2 0.12 0.04 -0.03 -0.04 6.97 7.04 1pqzA1 HIS 196 HE1 0.03 0.02 -0.01 -0.04 7.75 7.75 1pqzA1 ASP 197 H -0.18 -0.01 0.13 -0.55 8.40 7.79 1pqzA1 ASP 197 HA -0.08 0.10 0.41 -0.75 4.63 4.30 1pqzA1 ASP 197 HB2 -0.06 0.05 0.04 -0.04 2.71 2.69 1pqzA1 ASP 197 HB3 -0.06 0.04 0.16 -0.04 2.70 2.80 1pqzA1 PRO 198 HA 0.11 0.23 0.68 -0.51 4.44 4.95 1pqzA1 PRO 198 HB2 0.02 -0.04 -0.03 -0.04 2.28 2.19 1pqzA1 PRO 198 HB3 0.17 0.08 0.06 -0.04 2.02 2.28 1pqzA1 PRO 198 HG2 -0.10 -0.03 0.01 -0.04 2.03 1.88 1pqzA1 PRO 198 HG3 -0.12 0.02 -0.08 -0.04 2.03 1.81 1pqzA1 PRO 198 HD2 -0.03 -0.00 0.20 -0.04 3.68 3.80 1pqzA1 PRO 198 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 1pqzA1 LEU 199 H 0.17 0.70 0.43 -0.55 8.37 9.12 1pqzA1 LEU 199 HA 0.11 0.17 0.90 -0.75 4.35 4.78 1pqzA1 LEU 199 HB2 0.14 -0.06 0.10 -0.04 1.64 1.79 1pqzA1 LEU 199 HB3 0.08 0.05 0.02 -0.04 1.64 1.76 1pqzA1 LEU 199 HG 0.09 0.12 -0.08 -0.04 1.64 1.73 1pqzA1 LEU 199 HD13 0.13 -0.03 -0.04 -0.04 0.93 0.96 1pqzA1 LEU 199 HD23 0.02 0.00 -0.04 -0.04 0.89 0.84 1pqzA1 PRO 200 HA -0.29 0.23 0.63 -0.51 4.44 4.50 1pqzA1 PRO 200 HB2 -0.08 -0.11 0.06 -0.04 2.28 2.10 1pqzA1 PRO 200 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1pqzA1 PRO 200 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 1pqzA1 PRO 200 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 1pqzA1 PRO 200 HD2 0.07 0.10 0.26 -0.04 3.68 4.07 1pqzA1 PRO 200 HD3 0.14 0.18 0.17 -0.04 3.65 4.11 1pqzA1 SER 201 H -0.23 0.58 0.21 -0.55 8.46 8.48 1pqzA1 SER 201 HA -0.02 0.24 0.63 -0.75 4.49 4.58 1pqzA1 SER 201 HB2 -0.10 -0.09 -0.14 -0.04 3.95 3.58 1pqzA1 SER 201 HB3 -0.04 0.03 0.05 -0.04 3.93 3.92 1pqzA1 GLY 202 H -0.10 0.07 -0.22 -0.55 8.43 7.63 1pqzA1 GLY 202 HA2 -0.05 0.03 0.28 -0.51 4.01 3.75 1pqzA1 GLY 202 HA3 -0.04 0.23 0.65 -0.51 4.01 4.34 1pqzA1 GLN 203 H -0.10 -0.05 -0.24 -0.55 8.47 7.53 1pqzA1 GLN 203 HA -0.07 0.22 0.61 -0.75 4.36 4.36 1pqzA1 GLN 203 HB2 -0.06 0.03 0.18 -0.04 2.15 2.26 1pqzA1 GLN 203 HB3 -0.05 0.11 0.02 -0.04 2.02 2.06 1pqzA1 GLN 203 HG2 -0.04 0.06 -0.10 -0.04 2.40 2.28 1pqzA1 GLN 203 HG3 -0.05 0.03 -0.41 -0.04 2.39 1.92 1pqzA1 GLN 203 HE21 -0.04 0.00 -0.07 -0.04 6.97 6.82 1pqzA1 GLN 203 HE22 -0.03 0.06 -0.04 -0.04 7.69 7.64 1pqzA1 GLY 204 H -0.13 0.06 0.00 -0.55 8.43 7.81 1pqzA1 GLY 204 HA2 -0.12 -0.01 0.34 -0.51 4.01 3.71 1pqzA1 GLY 204 HA3 -0.12 0.20 0.55 -0.51 4.01 4.13 1pqzA1 LEU 205 H -0.18 -0.14 -0.40 -0.55 8.37 7.11 1pqzA1 LEU 205 HA -0.07 0.32 0.77 -0.75 4.35 4.62 1pqzA1 LEU 205 HB2 -0.08 -0.11 -0.04 -0.04 1.64 1.37 1pqzA1 LEU 205 HB3 -0.03 -0.02 -0.00 -0.04 1.64 1.55 1pqzA1 LEU 205 HG -0.07 0.03 -0.25 -0.04 1.64 1.31 1pqzA1 LEU 205 HD13 0.01 0.04 -0.09 -0.04 0.93 0.84 1pqzA1 LEU 205 HD23 0.02 0.05 -0.32 -0.04 0.89 0.60 1pqzA1 TYR 206 H -0.17 0.39 0.28 -0.55 8.29 8.24 1pqzA1 TYR 206 HA -0.12 0.17 1.03 -0.75 4.56 4.89 1pqzA1 TYR 206 HB2 -1.18 0.10 -0.12 -0.04 3.06 1.82 1pqzA1 TYR 206 HB3 -0.31 0.02 -0.00 -0.04 2.98 2.65 1pqzA1 TYR 206 HD2 -0.13 0.14 -0.35 -0.04 7.15 6.77 1pqzA1 TYR 206 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.74 1pqzA1 GLN 207 H 0.16 0.54 0.37 -0.55 8.47 9.00 1pqzA1 GLN 207 HA 0.39 0.46 0.99 -0.75 4.36 5.45 1pqzA1 GLN 207 HB2 0.42 0.01 0.07 -0.04 2.15 2.62 1pqzA1 GLN 207 HB3 0.18 -0.10 0.04 -0.04 2.02 2.10 1pqzA1 GLN 207 HG2 0.14 0.13 -0.00 -0.04 2.40 2.63 1pqzA1 GLN 207 HG3 0.27 -0.02 -0.05 -0.04 2.39 2.54 1pqzA1 GLN 207 HE21 0.03 0.02 -0.05 -0.04 6.97 6.92 1pqzA1 GLN 207 HE22 0.04 -0.08 -0.11 -0.04 7.69 7.51 1pqzA1 LYS 208 H 0.42 0.54 0.36 -0.55 8.42 9.19 1pqzA1 LYS 208 HA 0.08 0.13 0.69 -0.75 4.32 4.46 1pqzA1 LYS 208 HB2 0.31 -0.03 -0.29 -0.04 1.87 1.82 1pqzA1 LYS 208 HB3 0.14 -0.03 -0.01 -0.04 1.79 1.85 1pqzA1 LYS 208 HG2 -0.03 0.09 -0.01 -0.04 1.46 1.46 1pqzA1 LYS 208 HG3 0.03 0.05 -0.06 -0.04 1.46 1.44 1pqzA1 LYS 208 HD2 0.11 -0.04 0.02 -0.04 1.69 1.74 1pqzA1 LYS 208 HD3 0.01 -0.06 -0.09 -0.04 1.68 1.50 1pqzA1 LYS 208 HE2 0.01 0.48 0.15 -0.04 2.99 3.59 1pqzA1 LYS 208 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1pqzA1 HIS 209 H -0.46 0.38 0.26 -0.55 8.41 8.05 1pqzA1 HIS 209 HA -0.32 0.39 0.95 -0.75 4.63 4.91 1pqzA1 HIS 209 HB2 -0.77 -0.02 -0.01 -0.04 3.26 2.43 1pqzA1 HIS 209 HB3 -2.26 -0.06 -0.16 -0.04 3.20 0.68 1pqzA1 HIS 209 HD2 -0.12 -0.08 -0.38 -0.04 6.97 6.35 1pqzA1 HIS 209 HE1 0.13 -0.01 -0.06 -0.04 7.75 7.78 1pqzA1 ILE 210 H 0.01 0.47 0.35 -0.55 8.25 8.52 1pqzA1 ILE 210 HA 0.02 0.12 0.66 -0.75 4.18 4.22 1pqzA1 ILE 210 HB 0.09 -0.03 0.05 -0.04 1.89 1.97 1pqzA1 ILE 210 HG12 -0.14 0.04 -0.17 -0.04 1.49 1.17 1pqzA1 ILE 210 HG13 -0.07 -0.11 -0.07 -0.04 1.21 0.92 1pqzA1 ILE 210 HG23 -0.05 0.07 -0.10 -0.04 0.93 0.81 1pqzA1 ILE 210 HD13 -0.18 0.07 -0.40 -0.04 0.88 0.33 1pqzA1 ASP 211 H 0.08 0.14 0.19 -0.55 8.40 8.26 1pqzA1 ASP 211 HA 0.14 0.43 1.33 -0.75 4.63 5.78 1pqzA1 ASP 211 HB2 -0.21 -0.08 -0.02 -0.04 2.71 2.35 1pqzA1 ASP 211 HB3 -0.42 0.05 -0.01 -0.04 2.70 2.28 1pqzA1 VAL 212 H -0.68 0.58 0.41 -0.55 8.24 8.01 1pqzA1 VAL 212 HA -0.42 0.18 0.82 -0.75 4.13 3.96 1pqzA1 VAL 212 HB -0.75 0.04 -0.08 -0.04 2.12 1.29 1pqzA1 VAL 212 HG13 -0.18 0.02 -0.08 -0.04 0.97 0.68 1pqzA1 VAL 212 HG23 -2.09 -0.02 -0.03 -0.04 0.95 -1.23 1pqzA1 TYR 213 H -0.24 0.25 0.16 -0.55 8.29 7.90 1pqzA1 TYR 213 HA -0.27 0.26 1.05 -0.75 4.56 4.84 1pqzA1 TYR 213 HB2 -0.14 -0.01 0.15 -0.04 3.06 3.02 1pqzA1 TYR 213 HB3 -0.14 0.02 0.01 -0.04 2.98 2.83 1pqzA1 TYR 213 HD2 -0.12 0.03 -0.06 -0.04 7.15 6.96 1pqzA1 TYR 213 HE2 -0.07 -0.01 -0.08 -0.04 6.85 6.64 1pqzA1 VAL 214 H -0.28 0.72 0.34 -0.55 8.24 8.47 1pqzA1 VAL 214 HA -0.18 0.21 0.97 -0.75 4.13 4.38 1pqzA1 VAL 214 HB -0.32 0.01 0.00 -0.04 2.12 1.77 1pqzA1 VAL 214 HG13 -1.36 0.02 -0.31 -0.04 0.97 -0.72 1pqzA1 VAL 214 HG23 -0.38 0.03 -0.29 -0.04 0.95 0.27 1pqzA1 ASP 215 H -0.04 0.16 0.12 -0.55 8.40 8.09 1pqzA1 ASP 215 HA -0.06 0.07 0.59 -0.75 4.63 4.47 1pqzA1 ASP 215 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.72 1pqzA1 ASP 215 HB3 -0.02 0.10 0.05 -0.04 2.70 2.78 1pqzA1 GLY 216 H -0.07 0.17 -0.08 -0.55 8.43 7.91 1pqzA1 GLY 216 HA2 -0.12 -0.02 0.35 -0.51 4.01 3.70 1pqzA1 GLY 216 HA3 -0.07 0.14 0.33 -0.51 4.01 3.91 1pqzA1 GLY 217 H -0.09 0.11 0.15 -0.55 8.43 8.04 1pqzA1 GLY 217 HA2 -0.03 0.02 0.39 -0.51 4.01 3.88 1pqzA1 GLY 217 HA3 -0.01 0.19 0.58 -0.51 4.01 4.26 1pqzA1 LEU 218 H -0.05 0.59 -0.45 -0.55 8.37 7.92 1pqzA1 LEU 218 HA 0.03 0.20 0.80 -0.75 4.35 4.63 1pqzA1 LEU 218 HB2 0.06 0.06 0.05 -0.04 1.64 1.77 1pqzA1 LEU 218 HB3 0.13 -0.03 0.16 -0.04 1.64 1.85 1pqzA1 LEU 218 HG 0.01 0.11 -0.15 -0.04 1.64 1.57 1pqzA1 LEU 218 HD13 0.04 -0.03 0.01 -0.04 0.93 0.91 1pqzA1 LEU 218 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 1pqzA1 GLU 219 H -0.16 0.07 -0.27 -0.55 8.60 7.70 1pqzA1 GLU 219 HA -0.12 0.07 0.34 -0.75 4.29 3.83 1pqzA1 GLU 219 HB2 -0.14 0.02 0.02 -0.04 2.09 1.95 1pqzA1 GLU 219 HB3 -0.07 0.02 -0.04 -0.04 1.99 1.85 1pqzA1 GLU 219 HG2 -0.78 0.03 -0.07 -0.04 2.34 1.48 1pqzA1 GLU 219 HG3 -0.37 0.02 -0.09 -0.04 2.34 1.85 1pqzA1 HIS 220 H -0.21 0.12 -0.21 -0.55 8.41 7.57 1pqzA1 HIS 220 HA 0.25 0.10 0.34 -0.75 4.63 4.57 1pqzA1 HIS 220 HB2 0.13 0.02 -0.03 -0.04 3.26 3.35 1pqzA1 HIS 220 HB3 0.13 0.04 0.07 -0.04 3.20 3.39 1pqzA1 HIS 220 HD2 0.37 0.07 -0.07 -0.04 6.97 7.29 1pqzA1 HIS 220 HE1 0.14 0.00 -0.01 -0.04 7.75 7.84 1pqzA1 VAL 221 H 0.22 0.27 -0.63 -0.55 8.24 7.55 1pqzA1 VAL 221 HA 0.09 0.08 0.59 -0.75 4.13 4.14 1pqzA1 VAL 221 HB 0.02 0.20 0.11 -0.04 2.12 2.40 1pqzA1 VAL 221 HG13 -0.20 -0.05 0.04 -0.04 0.97 0.71 1pqzA1 VAL 221 HG23 0.05 -0.03 -0.03 -0.04 0.95 0.90 1pqzA1 TYR 222 H 0.42 0.42 -0.03 -0.55 8.29 8.56 1pqzA1 TYR 222 HA 0.23 0.26 1.00 -0.75 4.56 5.29 1pqzA1 TYR 222 HB2 -0.09 0.02 0.12 -0.04 3.06 3.07 1pqzA1 TYR 222 HB3 0.07 -0.02 0.02 -0.04 2.98 3.00 1pqzA1 TYR 222 HD2 -0.07 0.08 -0.01 -0.04 7.15 7.10 1pqzA1 TYR 222 HE2 -0.09 0.01 -0.06 -0.04 6.85 6.67 1pqzA1 SER 223 H 0.58 0.64 0.41 -0.55 8.46 9.54 1pqzA1 SER 223 HA 0.41 0.22 0.94 -0.75 4.49 5.30 1pqzA1 SER 223 HB2 0.12 0.01 -0.07 -0.04 3.95 3.96 1pqzA1 SER 223 HB3 0.19 0.05 -0.21 -0.04 3.93 3.92 1pqzA1 CYS 224 H -0.10 0.87 0.37 -0.55 8.50 9.08 1pqzA1 CYS 224 HA -0.49 0.23 1.00 -0.75 4.58 4.55 1pqzA1 CYS 224 HB2 -1.83 -0.06 -0.05 -0.04 2.97 0.99 1pqzA1 CYS 224 HB3 -0.46 -0.02 0.11 -0.04 2.97 2.56 1pqzA1 ARG 225 H 0.05 0.65 0.32 -0.55 8.46 8.94 1pqzA1 ARG 225 HA -0.08 0.42 1.19 -0.75 4.34 5.12 1pqzA1 ARG 225 HB2 0.01 -0.03 0.04 -0.04 1.90 1.87 1pqzA1 ARG 225 HB3 -0.17 0.01 -0.03 -0.04 1.80 1.56 1pqzA1 ARG 225 HG2 -0.11 0.04 -0.43 -0.04 1.67 1.13 1pqzA1 ARG 225 HG3 0.04 0.04 -0.30 -0.04 1.67 1.40 1pqzA1 ARG 225 HD2 -1.36 -0.01 -0.15 -0.04 3.22 1.67 1pqzA1 ARG 225 HD3 -0.45 0.01 -0.15 -0.04 3.22 2.58 1pqzA1 VAL 226 H -0.07 0.63 0.37 -0.55 8.24 8.62 1pqzA1 VAL 226 HA -0.05 0.41 1.08 -0.75 4.13 4.82 1pqzA1 VAL 226 HB -0.13 0.06 -0.02 -0.04 2.12 1.99 1pqzA1 VAL 226 HG13 -0.12 -0.02 -0.32 -0.04 0.97 0.46 1pqzA1 VAL 226 HG23 -0.08 0.00 -0.09 -0.04 0.95 0.73 1pqzA1 LYS 227 H -0.05 0.49 0.30 -0.55 8.42 8.60 1pqzA1 LYS 227 HA -0.05 0.24 0.67 -0.75 4.32 4.42 1pqzA1 LYS 227 HB2 -0.04 0.04 -0.30 -0.04 1.87 1.53 1pqzA1 LYS 227 HB3 -0.03 -0.04 -0.13 -0.04 1.79 1.55 1pqzA1 LYS 227 HG2 -0.03 -0.05 -0.50 -0.04 1.46 0.84 1pqzA1 LYS 227 HG3 -0.03 -0.04 -0.38 -0.04 1.46 0.98 1pqzA1 LYS 227 HD2 -0.03 -0.02 -0.21 -0.04 1.69 1.39 1pqzA1 LYS 227 HD3 -0.02 -0.05 -0.15 -0.04 1.68 1.42 1pqzA1 LYS 227 HE2 -0.02 -0.09 -0.11 -0.04 2.99 2.73 1pqzA1 LYS 227 HE3 -0.02 0.26 -0.09 -0.04 2.99 3.10 1pqzA1 GLY 228 H -0.03 0.32 0.15 -0.55 8.43 8.32 1pqzA1 GLY 228 HA2 -0.02 0.11 0.37 -0.51 4.01 3.95 1pqzA1 GLY 228 HA3 -0.04 0.22 0.51 -0.51 4.01 4.19 1pqzA1 ILE 229 H -0.01 0.29 0.16 -0.55 8.25 8.14 1pqzA1 ILE 229 HA -0.00 0.05 0.38 -0.75 4.18 3.86 1pqzA1 ILE 229 HB -0.00 0.02 0.12 -0.04 1.89 1.99 1pqzA1 ILE 229 HG12 -0.02 0.02 0.07 -0.04 1.49 1.52 1pqzA1 ILE 229 HG13 -0.02 -0.03 0.14 -0.04 1.21 1.26 1pqzA1 ILE 229 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 1pqzA1 ILE 229 HD13 -0.04 0.01 0.02 -0.04 0.88 0.82 1pqzA1 ALA 230 H 0.04 0.12 -0.38 -0.55 8.40 7.64 1pqzA1 ALA 230 HA 0.13 0.17 0.32 -0.75 4.34 4.20 1pqzA1 ALA 230 HB3 0.15 0.05 -0.17 -0.04 1.41 1.40 1pqzA1 THR 231 H -0.00 0.38 -0.40 -0.55 8.28 7.71 1pqzA1 THR 231 HA 0.01 0.20 0.77 -0.75 4.39 4.62 1pqzA1 THR 231 HB -0.02 0.16 0.25 -0.04 4.32 4.67 1pqzA1 THR 231 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.03 1pqzA1 GLY 232 H 0.03 0.72 -0.25 -0.55 8.43 8.38 1pqzA1 GLY 232 HA2 0.01 0.08 0.37 -0.51 4.01 3.97 1pqzA1 GLY 232 HA3 0.01 0.04 0.45 -0.51 4.01 3.99 1pqzA1 LEU 233 H -0.00 0.30 -0.36 -0.55 8.37 7.76 1pqzA1 LEU 233 HA -0.02 -0.13 0.08 -0.75 4.35 3.53 1pqzA1 LEU 233 HB2 -0.01 0.27 -0.27 -0.04 1.64 1.59 1pqzA1 LEU 233 HB3 -0.02 -0.04 0.14 -0.04 1.64 1.68 1pqzA1 LEU 233 HG -0.01 -0.02 -0.20 -0.04 1.64 1.36 1pqzA1 LEU 233 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.82 1pqzA1 LEU 233 HD23 -0.02 -0.03 -0.13 -0.04 0.89 0.67 1pqzA1 GLU 234 H -0.02 0.50 -0.41 -0.55 8.60 8.13 1pqzA1 GLU 234 HA -0.03 0.10 0.92 -0.75 4.29 4.52 1pqzA1 GLU 234 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.04 1pqzA1 GLU 234 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.91 1pqzA1 GLU 234 HG2 -0.01 0.53 0.16 -0.04 2.34 2.98 1pqzA1 GLU 234 HG3 -0.02 -0.03 -0.11 -0.04 2.34 2.14 1pqzA1 LEU 235 H -0.05 0.08 0.12 -0.55 8.37 7.97 1pqzA1 LEU 235 HA -0.06 0.14 0.48 -0.75 4.35 4.16 1pqzA1 LEU 235 HB2 -0.08 -0.03 0.04 -0.04 1.64 1.54 1pqzA1 LEU 235 HB3 -0.08 -0.03 0.08 -0.04 1.64 1.57 1pqzA1 LEU 235 HG -0.10 0.12 -0.25 -0.04 1.64 1.37 1pqzA1 LEU 235 HD13 -0.13 -0.01 -0.16 -0.04 0.93 0.59 1pqzA1 LEU 235 HD23 -0.16 -0.02 -0.14 -0.04 0.89 0.53 1pqzA1 GLN 236 H -0.06 0.58 0.43 -0.55 8.47 8.87 1pqzA1 GLN 236 HA -0.04 0.14 0.92 -0.75 4.36 4.62 1pqzA1 GLN 236 HB2 -0.05 0.02 0.15 -0.04 2.15 2.23 1pqzA1 GLN 236 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.96 1pqzA1 GLN 236 HG2 -0.02 -0.01 -0.00 -0.04 2.40 2.32 1pqzA1 GLN 236 HG3 -0.03 0.13 -0.24 -0.04 2.39 2.21 1pqzA1 GLN 236 HE21 0.00 -0.01 0.04 -0.04 6.97 6.96 1pqzA1 GLN 236 HE22 -0.01 0.10 0.04 -0.04 7.69 7.78 1pqzA1 ILE 237 H -0.04 0.21 0.18 -0.55 8.25 8.05 1pqzA1 ILE 237 HA -0.06 0.43 1.22 -0.75 4.18 5.02 1pqzA1 ILE 237 HB -0.03 -0.03 0.02 -0.04 1.89 1.81 1pqzA1 ILE 237 HG12 -0.11 0.06 -0.28 -0.04 1.49 1.12 1pqzA1 ILE 237 HG13 -0.07 -0.09 -0.52 -0.04 1.21 0.49 1pqzA1 ILE 237 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.65 1pqzA1 ILE 237 HD13 -0.09 -0.01 -0.14 -0.04 0.88 0.61 1pqzA1 VAL 238 H -0.06 0.63 0.36 -0.55 8.24 8.62 1pqzA1 VAL 238 HA 0.03 0.21 0.96 -0.75 4.13 4.58 1pqzA1 VAL 238 HB 0.06 0.00 -0.11 -0.04 2.12 2.03 1pqzA1 VAL 238 HG13 0.02 0.01 -0.16 -0.04 0.97 0.79 1pqzA1 VAL 238 HG23 -0.08 -0.02 -0.12 -0.04 0.95 0.69 1pqzA1 ARG 239 H 0.11 0.26 0.17 -0.55 8.46 8.45 1pqzA1 ARG 239 HA 0.37 0.19 0.84 -0.75 4.34 4.99 1pqzA1 ARG 239 HB2 0.15 -0.04 -0.04 -0.04 1.90 1.93 1pqzA1 ARG 239 HB3 0.28 0.06 0.05 -0.04 1.80 2.15 1pqzA1 ARG 239 HG2 0.27 0.31 0.09 -0.04 1.67 2.29 1pqzA1 ARG 239 HG3 0.14 -0.13 -0.32 -0.04 1.67 1.32 1pqzA1 ARG 239 HD2 0.10 -0.07 -0.06 -0.04 3.22 3.15 1pqzA1 ARG 239 HD3 0.18 0.16 -0.02 -0.04 3.22 3.50 1pqzA1 TRP 240 H 0.55 0.24 0.06 -0.55 7.97 8.27 1pqzA1 TRP 240 HA 0.17 0.02 0.46 -0.75 4.62 4.51 1pqzA1 TRP 240 HB2 0.16 0.03 0.01 -0.04 3.23 3.38 1pqzA1 TRP 240 HB3 0.19 0.02 0.02 -0.04 3.23 3.42 1pqzA1 TRP 240 HD1 0.11 0.20 -0.08 -0.04 7.22 7.41 1pqzA1 TRP 240 HE1 0.06 0.02 0.06 -0.04 10.20 10.29 1pqzA1 TRP 240 HE3 0.14 -0.05 -0.13 -0.04 7.59 7.50 1pqzA1 TRP 240 HZ2 0.04 -0.00 0.01 -0.04 7.44 7.45 1pqzA1 TRP 240 HZ3 0.06 -0.05 -0.06 -0.04 7.13 7.04 1pqzA1 TRP 240 HH2 0.04 -0.01 -0.02 -0.04 7.19 7.16 1pqzA1 LYS 241 H -0.13 0.13 0.28 -0.55 8.42 8.14 1pqzA1 LYS 241 HA -0.20 0.19 0.65 -0.75 4.32 4.21 1pqzA1 LYS 241 HB2 -0.12 -0.03 0.15 -0.04 1.87 1.84 1pqzA1 LYS 241 HB3 -0.15 -0.01 0.08 -0.04 1.79 1.67 1pqzA1 LYS 241 HG2 -0.05 0.01 0.03 -0.04 1.46 1.41 1pqzA1 LYS 241 HG3 -0.00 0.11 0.07 -0.04 1.46 1.60 1pqzA1 LYS 241 HD2 -0.05 -0.03 0.05 -0.04 1.69 1.63 1pqzA1 LYS 241 HD3 -0.02 0.02 0.05 -0.04 1.68 1.69 1pqzA1 LYS 241 HE2 -0.01 -0.05 0.09 -0.04 2.99 2.98 1pqzA1 LYS 241 HE3 -0.00 0.00 0.06 -0.04 2.99 3.01 1pqzA1 GLY 242 H -1.66 0.01 -0.14 -0.55 8.43 6.09 1pqzA1 GLY 242 HA2 -0.53 0.08 0.14 -0.51 4.01 3.19 1pqzA1 GLY 242 HA3 -1.81 0.01 0.13 -0.51 4.01 1.83