============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 44 0.840 18.365 68.924 25.711 -99.200 -91.000 PHE 72 1.000 25.389 33.736 20.897 -99.200 -91.000 TYR 97 0.840 24.050 30.981 13.636 -99.200 -91.000 TYR 107 0.840 31.740 50.633 7.030 -99.200 -91.000 TRP 111 1.040 26.540 54.031 14.357 -99.200 -91.000 TRP6 111 1.020 25.083 52.288 15.024 -99.200 -91.000 HIS 123 0.900 35.234 37.286 13.449 -99.200 -91.000 HIS 154 0.900 32.030 25.605 20.782 -99.200 -91.000 TYR 169 0.840 24.737 4.567 25.079 -99.200 -91.000 PHE 174 1.000 26.057 15.672 14.857 -99.200 -91.000 TYR 181 0.840 32.951 28.759 9.915 -99.200 -91.000 PHE 187 1.000 29.832 15.332 12.381 -99.200 -91.000 PHE 190 1.000 29.757 12.175 18.606 -99.200 -91.000 PHE 206 1.000 26.627 17.530 9.502 -99.200 -91.000 TYR 207 0.840 16.837 22.113 8.867 -99.200 -91.000 PHE 230 1.000 24.277 8.975 23.247 -99.200 -91.000 TYR 232 0.840 26.888 15.059 20.564 -99.200 -91.000 TYR 233 0.840 18.939 14.736 19.336 -99.200 -91.000 TYR 244 0.840 9.457 10.053 17.501 -99.200 -91.000 PHE 261 1.000 27.937 22.762 23.517 -99.200 -91.000 TYR 314 0.840 28.349 11.983 32.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kjxB1 PRO 8 HA 0.02 -0.06 0.23 -0.51 4.44 4.13 3kjxB1 PRO 8 HB2 0.02 -0.05 0.08 -0.04 2.28 2.28 3kjxB1 PRO 8 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 3kjxB1 PRO 8 HG2 0.00 -0.02 0.03 -0.04 2.03 2.00 3kjxB1 PRO 8 HG3 0.00 0.01 0.04 -0.04 2.03 2.05 3kjxB1 PRO 8 HD2 0.01 -0.04 0.03 -0.04 3.68 3.64 3kjxB1 PRO 8 HD3 0.00 -0.00 0.02 -0.04 3.65 3.63 3kjxB1 LEU 9 H 0.06 0.13 0.08 -0.55 8.37 8.09 3kjxB1 LEU 9 HA 0.04 0.03 0.48 -0.75 4.35 4.15 3kjxB1 LEU 9 HB2 0.21 0.03 0.01 -0.04 1.64 1.85 3kjxB1 LEU 9 HB3 0.11 -0.04 0.02 -0.04 1.64 1.69 3kjxB1 LEU 9 HG 0.06 0.03 0.01 -0.04 1.64 1.69 3kjxB1 LEU 9 HD13 0.08 0.04 -0.18 -0.04 0.93 0.82 3kjxB1 LEU 9 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3kjxB1 THR 10 H -0.01 0.07 0.21 -0.55 8.28 8.00 3kjxB1 THR 10 HA 0.10 0.32 0.87 -0.75 4.39 4.92 3kjxB1 THR 10 HB -0.02 -0.15 0.20 -0.04 4.32 4.32 3kjxB1 THR 10 HG23 0.02 0.09 -0.12 -0.04 1.22 1.17 3kjxB1 LEU 11 H -0.09 0.25 0.17 -0.55 8.37 8.16 3kjxB1 LEU 11 HA -0.42 0.14 0.41 -0.75 4.35 3.73 3kjxB1 LEU 11 HB2 -0.06 0.05 0.20 -0.04 1.64 1.78 3kjxB1 LEU 11 HB3 -0.08 -0.01 0.01 -0.04 1.64 1.51 3kjxB1 LEU 11 HG -0.09 -0.03 0.03 -0.04 1.64 1.51 3kjxB1 LEU 11 HD13 -0.09 0.03 -0.02 -0.04 0.93 0.81 3kjxB1 LEU 11 HD23 -0.01 0.00 0.06 -0.04 0.89 0.90 3kjxB1 ARG 12 H -0.08 0.13 -0.12 -0.55 8.46 7.84 3kjxB1 ARG 12 HA -0.06 0.05 0.38 -0.75 4.34 3.95 3kjxB1 ARG 12 HB2 -0.04 0.02 0.11 -0.04 1.90 1.95 3kjxB1 ARG 12 HB3 -0.04 0.01 0.03 -0.04 1.80 1.76 3kjxB1 ARG 12 HG2 -0.03 0.02 -0.14 -0.04 1.67 1.47 3kjxB1 ARG 12 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.64 3kjxB1 ARG 12 HD2 -0.02 0.01 0.00 -0.04 3.22 3.17 3kjxB1 ARG 12 HD3 -0.02 0.03 -0.04 -0.04 3.22 3.14 3kjxB1 ASP 13 H -0.10 0.14 -0.41 -0.55 8.40 7.48 3kjxB1 ASP 13 HA -0.05 0.07 0.43 -0.75 4.63 4.33 3kjxB1 ASP 13 HB2 -0.10 0.19 0.17 -0.04 2.71 2.94 3kjxB1 ASP 13 HB3 -0.04 0.08 -0.01 -0.04 2.70 2.69 3kjxB1 VAL 14 H -0.22 0.26 -0.12 -0.55 8.24 7.61 3kjxB1 VAL 14 HA -0.09 0.10 0.35 -0.75 4.13 3.74 3kjxB1 VAL 14 HB -0.23 0.02 0.08 -0.04 2.12 1.95 3kjxB1 VAL 14 HG13 -0.07 -0.00 -0.07 -0.04 0.97 0.78 3kjxB1 VAL 14 HG23 -0.56 0.04 -0.02 -0.04 0.95 0.37 3kjxB1 SER 15 H -0.10 0.59 -0.15 -0.55 8.46 8.25 3kjxB1 SER 15 HA -0.05 0.04 0.36 -0.75 4.49 4.09 3kjxB1 SER 15 HB2 -0.06 -0.12 -0.04 -0.04 3.95 3.69 3kjxB1 SER 15 HB3 -0.05 0.04 0.18 -0.04 3.93 4.05 3kjxB1 GLU 16 H -0.05 0.62 -0.01 -0.55 8.60 8.62 3kjxB1 GLU 16 HA -0.02 0.02 0.42 -0.75 4.29 3.95 3kjxB1 GLU 16 HB2 -0.03 0.06 0.11 -0.04 2.09 2.19 3kjxB1 GLU 16 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 3kjxB1 GLU 16 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.24 3kjxB1 GLU 16 HG3 -0.03 0.42 0.18 -0.04 2.34 2.86 3kjxB1 ALA 17 H -0.04 0.40 -0.27 -0.55 8.40 7.95 3kjxB1 ALA 17 HA -0.02 0.07 0.56 -0.75 4.34 4.20 3kjxB1 ALA 17 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 3kjxB1 SER 18 H -0.03 0.21 -0.40 -0.55 8.46 7.70 3kjxB1 SER 18 HA -0.01 0.14 0.71 -0.75 4.49 4.57 3kjxB1 SER 18 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 3kjxB1 SER 18 HB3 -0.03 0.09 0.22 -0.04 3.93 4.17 3kjxB1 GLY 19 H -0.02 0.48 -0.01 -0.55 8.43 8.33 3kjxB1 GLY 19 HA2 -0.01 0.00 0.29 -0.51 4.01 3.78 3kjxB1 GLY 19 HA3 -0.01 0.10 0.60 -0.51 4.01 4.19 3kjxB1 VAL 20 H -0.02 0.17 -0.16 -0.55 8.24 7.68 3kjxB1 VAL 20 HA -0.01 0.18 0.92 -0.75 4.13 4.47 3kjxB1 VAL 20 HB -0.01 -0.09 0.06 -0.04 2.12 2.04 3kjxB1 VAL 20 HG13 -0.01 0.04 -0.24 -0.04 0.97 0.71 3kjxB1 VAL 20 HG23 -0.02 0.04 -0.26 -0.04 0.95 0.67 3kjxB1 SER 21 H -0.01 0.10 0.13 -0.55 8.46 8.13 3kjxB1 SER 21 HA -0.02 0.08 0.42 -0.75 4.49 4.22 3kjxB1 SER 21 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 3kjxB1 SER 21 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 3kjxB1 GLU 22 H -0.02 0.15 0.11 -0.55 8.60 8.30 3kjxB1 GLU 22 HA -0.04 0.08 0.23 -0.75 4.29 3.81 3kjxB1 GLU 22 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 3kjxB1 GLU 22 HB3 -0.03 0.01 0.10 -0.04 1.99 2.03 3kjxB1 GLU 22 HG2 -0.06 -0.02 -0.28 -0.04 2.34 1.95 3kjxB1 GLU 22 HG3 -0.04 0.06 0.03 -0.04 2.34 2.35 3kjxB1 THR 24 HA -0.01 -0.08 0.33 -0.75 4.39 3.88 3kjxB1 THR 24 HB -0.01 0.09 0.03 -0.04 4.32 4.39 3kjxB1 THR 24 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 3kjxB1 VAL 25 H -0.02 0.58 -0.80 -0.55 8.24 7.45 3kjxB1 VAL 25 HA -0.01 0.03 0.33 -0.75 4.13 3.72 3kjxB1 VAL 25 HB -0.05 0.04 0.07 -0.04 2.12 2.14 3kjxB1 VAL 25 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 3kjxB1 VAL 25 HG23 -0.05 0.04 -0.23 -0.04 0.95 0.68 3kjxB1 SER 26 H -0.01 0.69 0.26 -0.55 8.46 8.85 3kjxB1 SER 26 HA 0.02 0.04 0.43 -0.75 4.49 4.22 3kjxB1 SER 26 HB2 -0.00 0.05 0.14 -0.04 3.95 4.10 3kjxB1 SER 26 HB3 0.00 -0.02 0.00 -0.04 3.93 3.88 3kjxB1 ARG 27 H 0.00 0.16 -0.28 -0.55 8.46 7.78 3kjxB1 ARG 27 HA 0.01 0.08 0.39 -0.75 4.34 4.07 3kjxB1 ARG 27 HB2 0.00 0.16 0.12 -0.04 1.90 2.13 3kjxB1 ARG 27 HB3 0.00 -0.20 0.09 -0.04 1.80 1.65 3kjxB1 ARG 27 HG2 0.00 0.06 -0.05 -0.04 1.67 1.64 3kjxB1 ARG 27 HG3 -0.00 0.01 -0.02 -0.04 1.67 1.63 3kjxB1 ARG 27 HD2 -0.00 0.00 0.04 -0.04 3.22 3.22 3kjxB1 ARG 27 HD3 0.00 -0.08 0.02 -0.04 3.22 3.11 3kjxB1 VAL 28 H 0.00 0.48 -0.22 -0.55 8.24 7.96 3kjxB1 VAL 28 HA 0.01 0.01 0.46 -0.75 4.13 3.85 3kjxB1 VAL 28 HB 0.01 0.12 0.21 -0.04 2.12 2.41 3kjxB1 VAL 28 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.86 3kjxB1 VAL 28 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 3kjxB1 LEU 29 H 0.02 0.55 -0.00 -0.55 8.37 8.40 3kjxB1 LEU 29 HA 0.03 0.09 0.45 -0.75 4.35 4.17 3kjxB1 LEU 29 HB2 0.05 0.02 0.19 -0.04 1.64 1.87 3kjxB1 LEU 29 HB3 0.06 0.02 -0.03 -0.04 1.64 1.64 3kjxB1 LEU 29 HG 0.11 0.04 -0.01 -0.04 1.64 1.74 3kjxB1 LEU 29 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 3kjxB1 LEU 29 HD23 0.18 -0.03 -0.10 -0.04 0.89 0.90 3kjxB1 ARG 30 H 0.02 0.74 0.10 -0.55 8.46 8.77 3kjxB1 ARG 30 HA 0.01 0.08 0.37 -0.75 4.34 4.05 3kjxB1 ARG 30 HB2 0.01 0.02 0.04 -0.04 1.90 1.93 3kjxB1 ARG 30 HB3 0.01 -0.00 0.04 -0.04 1.80 1.81 3kjxB1 ARG 30 HG2 0.02 -0.07 0.07 -0.04 1.67 1.65 3kjxB1 ARG 30 HG3 0.01 -0.10 -0.00 -0.04 1.67 1.54 3kjxB1 ARG 30 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 3kjxB1 ARG 30 HD3 0.01 0.08 -0.00 -0.04 3.22 3.26 3kjxB1 ASN 31 H 0.01 0.03 -1.38 -0.55 8.53 6.64 3kjxB1 ASN 31 HA 0.01 0.02 0.30 -0.75 4.76 4.33 3kjxB1 ASN 31 HB2 0.01 0.09 -0.15 -0.04 2.88 2.79 3kjxB1 ASN 31 HB3 0.00 0.05 0.19 -0.04 2.79 2.99 3kjxB1 ASN 31 HD21 0.00 -0.09 0.03 -0.04 7.03 6.93 3kjxB1 ASN 31 HD22 0.00 0.05 0.03 -0.04 7.74 7.78 3kjxB1 ARG 32 H 0.01 0.19 0.02 -0.55 8.46 8.13 3kjxB1 ARG 32 HA 0.00 0.27 0.92 -0.75 4.34 4.78 3kjxB1 ARG 32 HB2 0.00 0.13 -0.15 -0.04 1.90 1.84 3kjxB1 ARG 32 HB3 0.00 -0.16 -0.03 -0.04 1.80 1.57 3kjxB1 ARG 32 HG2 0.00 -0.03 -0.05 -0.04 1.67 1.55 3kjxB1 ARG 32 HG3 0.00 0.06 0.03 -0.04 1.67 1.73 3kjxB1 ARG 32 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 3kjxB1 ARG 32 HD3 0.00 0.01 -0.07 -0.04 3.22 3.13 3kjxB1 GLY 33 H 0.00 0.09 0.09 -0.55 8.43 8.07 3kjxB1 GLY 33 HA2 0.00 0.12 0.38 -0.51 4.01 4.01 3kjxB1 GLY 33 HA3 0.00 -0.16 0.36 -0.51 4.01 3.71 3kjxB1 ASP 34 H 0.00 0.05 0.10 -0.55 8.40 8.00 3kjxB1 ASP 34 HA 0.00 0.27 0.67 -0.75 4.63 4.81 3kjxB1 ASP 34 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 3kjxB1 ASP 34 HB3 0.00 0.08 -0.08 -0.04 2.70 2.66 3kjxB1 VAL 35 H 0.00 0.02 -0.05 -0.55 8.24 7.66 3kjxB1 VAL 35 HA -0.00 -0.02 0.42 -0.75 4.13 3.77 3kjxB1 VAL 35 HB 0.00 0.09 -0.02 -0.04 2.12 2.15 3kjxB1 VAL 35 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.90 3kjxB1 VAL 35 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 3kjxB1 SER 36 H -0.00 0.04 0.21 -0.55 8.46 8.16 3kjxB1 SER 36 HA 0.00 0.20 0.45 -0.75 4.49 4.39 3kjxB1 SER 36 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 3kjxB1 SER 36 HB3 -0.00 0.14 0.19 -0.04 3.93 4.22 3kjxB1 ASP 37 H 0.00 0.21 0.19 -0.55 8.40 8.25 3kjxB1 ASP 37 HA 0.00 0.17 0.46 -0.75 4.63 4.51 3kjxB1 ASP 37 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 3kjxB1 ASP 37 HB3 0.00 0.05 0.08 -0.04 2.70 2.79 3kjxB1 ALA 38 H -0.00 0.03 -0.24 -0.55 8.40 7.64 3kjxB1 ALA 38 HA -0.00 0.18 0.49 -0.75 4.34 4.26 3kjxB1 ALA 38 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 3kjxB1 THR 39 H -0.00 0.07 -0.14 -0.55 8.28 7.67 3kjxB1 THR 39 HA -0.00 0.18 0.61 -0.75 4.39 4.42 3kjxB1 THR 39 HB -0.00 0.06 0.04 -0.04 4.32 4.38 3kjxB1 THR 39 HG23 -0.00 0.03 0.06 -0.04 1.22 1.27 3kjxB1 ARG 40 H 0.00 0.52 -0.13 -0.55 8.46 8.30 3kjxB1 ARG 40 HA 0.00 0.02 0.38 -0.75 4.34 3.99 3kjxB1 ARG 40 HB2 0.00 0.01 0.08 -0.04 1.90 1.95 3kjxB1 ARG 40 HB3 0.00 0.05 -0.08 -0.04 1.80 1.73 3kjxB1 ARG 40 HG2 0.00 -0.06 0.01 -0.04 1.67 1.59 3kjxB1 ARG 40 HG3 0.00 -0.07 -0.16 -0.04 1.67 1.40 3kjxB1 ARG 40 HD2 0.00 -0.01 -0.10 -0.04 3.22 3.07 3kjxB1 ARG 40 HD3 0.00 0.01 -0.17 -0.04 3.22 3.02 3kjxB1 ALA 41 H 0.00 0.25 -0.59 -0.55 8.40 7.51 3kjxB1 ALA 41 HA 0.00 0.08 0.50 -0.75 4.34 4.17 3kjxB1 ALA 41 HB3 0.00 0.04 0.11 -0.04 1.41 1.51 3kjxB1 ARG 42 H 0.00 0.21 -0.24 -0.55 8.46 7.88 3kjxB1 ARG 42 HA -0.00 0.05 0.43 -0.75 4.34 4.07 3kjxB1 ARG 42 HB2 -0.00 0.11 0.24 -0.04 1.90 2.21 3kjxB1 ARG 42 HB3 -0.00 0.03 0.10 -0.04 1.80 1.88 3kjxB1 ARG 42 HG2 -0.00 0.02 0.09 -0.04 1.67 1.73 3kjxB1 ARG 42 HG3 -0.00 -0.04 0.07 -0.04 1.67 1.65 3kjxB1 ARG 42 HD2 -0.01 0.31 0.08 -0.04 3.22 3.56 3kjxB1 ARG 42 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.17 3kjxB1 VAL 43 H -0.00 0.54 -0.21 -0.55 8.24 8.02 3kjxB1 VAL 43 HA -0.01 0.07 0.45 -0.75 4.13 3.88 3kjxB1 VAL 43 HB 0.00 0.10 0.13 -0.04 2.12 2.30 3kjxB1 VAL 43 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.79 3kjxB1 VAL 43 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 3kjxB1 LEU 44 H 0.01 0.50 -0.10 -0.55 8.37 8.24 3kjxB1 LEU 44 HA 0.03 0.02 0.39 -0.75 4.35 4.03 3kjxB1 LEU 44 HB2 0.01 0.05 0.16 -0.04 1.64 1.83 3kjxB1 LEU 44 HB3 0.01 -0.01 0.01 -0.04 1.64 1.62 3kjxB1 LEU 44 HG 0.01 0.03 0.09 -0.04 1.64 1.73 3kjxB1 LEU 44 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 3kjxB1 LEU 44 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 3kjxB1 ALA 45 H 0.01 0.56 -0.30 -0.55 8.40 8.12 3kjxB1 ALA 45 HA 0.01 0.01 0.42 -0.75 4.34 4.03 3kjxB1 ALA 45 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 3kjxB1 ALA 46 H 0.01 0.41 -0.32 -0.55 8.40 7.95 3kjxB1 ALA 46 HA 0.00 0.02 0.48 -0.75 4.34 4.09 3kjxB1 ALA 46 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 3kjxB1 ALA 47 H 0.03 0.56 -0.07 -0.55 8.40 8.37 3kjxB1 ALA 47 HA 0.08 -0.08 0.45 -0.75 4.34 4.03 3kjxB1 ALA 47 HB3 0.12 0.07 0.10 -0.04 1.41 1.65 3kjxB1 LYS 48 H 0.03 0.44 -0.29 -0.55 8.42 8.04 3kjxB1 LYS 48 HA 0.03 0.06 0.45 -0.75 4.32 4.10 3kjxB1 LYS 48 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 3kjxB1 LYS 48 HB3 0.01 0.13 0.12 -0.04 1.79 2.02 3kjxB1 LYS 48 HG2 0.01 0.01 -0.28 -0.04 1.46 1.15 3kjxB1 LYS 48 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 3kjxB1 LYS 48 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 3kjxB1 LYS 48 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 3kjxB1 LYS 48 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 3kjxB1 LYS 48 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 3kjxB1 GLU 49 H 0.02 0.33 -0.18 -0.55 8.60 8.22 3kjxB1 GLU 49 HA 0.01 0.04 0.48 -0.75 4.29 4.07 3kjxB1 GLU 49 HB2 0.01 -0.07 0.07 -0.04 2.09 2.06 3kjxB1 GLU 49 HB3 0.01 0.06 0.15 -0.04 1.99 2.16 3kjxB1 GLU 49 HG2 0.01 0.36 0.26 -0.04 2.34 2.93 3kjxB1 GLU 49 HG3 0.01 0.00 -0.21 -0.04 2.34 2.10 3kjxB1 LEU 50 H 0.03 0.40 -0.17 -0.55 8.37 8.08 3kjxB1 LEU 50 HA 0.02 0.03 0.43 -0.75 4.35 4.07 3kjxB1 LEU 50 HB2 0.06 0.05 0.15 -0.04 1.64 1.85 3kjxB1 LEU 50 HB3 0.05 -0.10 -0.07 -0.04 1.64 1.48 3kjxB1 LEU 50 HG 0.01 0.11 0.03 -0.04 1.64 1.74 3kjxB1 LEU 50 HD13 -0.03 -0.01 -0.23 -0.04 0.93 0.62 3kjxB1 LEU 50 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 3kjxB1 GLY 51 H 0.05 0.50 -0.05 -0.55 8.43 8.38 3kjxB1 GLY 51 HA2 0.02 0.06 0.23 -0.51 4.01 3.81 3kjxB1 GLY 51 HA3 0.02 0.11 0.75 -0.51 4.01 4.38 3kjxB1 TYR 52 H 0.14 0.49 0.19 -0.55 8.29 8.56 3kjxB1 TYR 52 HA -0.01 0.07 0.59 -0.75 4.56 4.46 3kjxB1 TYR 52 HB2 -0.01 -0.05 -0.03 -0.04 3.06 2.93 3kjxB1 TYR 52 HB3 -0.01 -0.02 0.11 -0.04 2.98 3.02 3kjxB1 TYR 52 HD2 -0.01 -0.00 -0.25 -0.04 7.15 6.85 3kjxB1 TYR 52 HE2 -0.01 0.04 -0.21 -0.04 6.85 6.63 3kjxB1 VAL 53 H -0.61 0.17 0.10 -0.55 8.24 7.36 3kjxB1 VAL 53 HA -0.23 0.24 0.86 -0.75 4.13 4.25 3kjxB1 VAL 53 HB -0.23 -0.06 0.09 -0.04 2.12 1.88 3kjxB1 VAL 53 HG13 -0.14 0.03 -0.14 -0.04 0.97 0.67 3kjxB1 VAL 53 HG23 -0.10 0.03 -0.18 -0.04 0.95 0.66 3kjxB1 PRO 54 HA -0.13 -0.07 0.41 -0.51 4.44 4.13 3kjxB1 PRO 54 HB2 0.01 0.11 -0.15 -0.04 2.28 2.20 3kjxB1 PRO 54 HB3 0.09 -0.05 0.01 -0.04 2.02 2.03 3kjxB1 PRO 54 HG2 -0.05 0.04 0.05 -0.04 2.03 2.03 3kjxB1 PRO 54 HG3 -0.00 0.09 0.03 -0.04 2.03 2.10 3kjxB1 PRO 54 HD2 -0.11 0.13 0.20 -0.04 3.68 3.86 3kjxB1 PRO 54 HD3 -0.05 0.15 0.06 -0.04 3.65 3.77 3kjxB1 ASN 55 H -0.03 0.05 0.15 -0.55 8.53 8.15 3kjxB1 ASN 55 HA -0.07 0.08 0.48 -0.75 4.76 4.49 3kjxB1 ASN 55 HB2 -0.03 0.04 0.13 -0.04 2.88 2.98 3kjxB1 ASN 55 HB3 0.00 -0.04 0.18 -0.04 2.79 2.89 3kjxB1 ASN 55 HD21 -0.03 0.10 -0.03 -0.04 7.03 7.03 3kjxB1 ASN 55 HD22 -0.03 -0.01 0.02 -0.04 7.74 7.68 3kjxB1 LYS 56 H -0.05 0.20 0.17 -0.55 8.42 8.19 3kjxB1 LYS 56 HA -0.02 0.20 0.78 -0.75 4.32 4.53 3kjxB1 LYS 56 HB2 -0.04 -0.01 0.10 -0.04 1.87 1.89 3kjxB1 LYS 56 HB3 -0.02 0.02 0.20 -0.04 1.79 1.95 3kjxB1 LYS 56 HG2 -0.02 0.01 -0.11 -0.04 1.46 1.30 3kjxB1 LYS 56 HG3 -0.04 0.20 -0.16 -0.04 1.46 1.41 3kjxB1 LYS 56 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.62 3kjxB1 LYS 56 HD3 -0.02 0.01 0.04 -0.04 1.68 1.66 3kjxB1 LYS 56 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3kjxB1 LYS 56 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3kjxB1 ILE 57 H -0.03 0.04 -0.37 -0.55 8.25 7.35 3kjxB1 ILE 57 HA -0.01 0.28 0.88 -0.75 4.18 4.57 3kjxB1 ILE 57 HB -0.03 0.11 0.14 -0.04 1.89 2.07 3kjxB1 ILE 57 HG12 -0.05 -0.13 0.03 -0.04 1.49 1.30 3kjxB1 ILE 57 HG13 -0.03 0.02 0.10 -0.04 1.21 1.26 3kjxB1 ILE 57 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.74 3kjxB1 ILE 57 HD13 -0.07 0.01 0.03 -0.04 0.88 0.81 3kjxB1 ALA 58 H -0.01 0.27 -0.31 -0.55 8.40 7.81 3kjxB1 ALA 58 HA -0.00 0.17 0.78 -0.75 4.34 4.53 3kjxB1 ALA 58 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 3kjxB1 GLY 59 H 0.00 0.12 -0.28 -0.55 8.43 7.73 3kjxB1 GLY 59 HA2 0.00 0.09 0.86 -0.51 4.01 4.45 3kjxB1 GLY 59 HA3 0.00 0.06 0.16 -0.51 4.01 3.73 3kjxB1 ALA 60 H 0.00 0.08 0.14 -0.55 8.40 8.08 3kjxB1 ALA 60 HA 0.01 0.14 0.75 -0.75 4.34 4.49 3kjxB1 ALA 60 HB3 0.00 -0.03 0.04 -0.04 1.41 1.38 3kjxB1 LEU 61 H 0.00 0.04 0.15 -0.55 8.37 8.01 3kjxB1 LEU 61 HA -0.00 0.06 0.31 -0.75 4.35 3.96 3kjxB1 LEU 61 HB2 -0.00 0.02 -0.10 -0.04 1.64 1.51 3kjxB1 LEU 61 HB3 -0.00 -0.41 0.28 -0.04 1.64 1.47 3kjxB1 LEU 61 HG -0.01 0.06 0.10 -0.04 1.64 1.75 3kjxB1 LEU 61 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 3kjxB1 LEU 61 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.88 3kjxB1 ALA 62 H -0.01 -0.00 0.16 -0.55 8.40 8.01 3kjxB1 ALA 62 HA -0.00 0.07 0.40 -0.75 4.34 4.05 3kjxB1 ALA 62 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 3kjxB1 SER 63 H -0.00 0.17 0.07 -0.55 8.46 8.16 3kjxB1 SER 63 HA 0.00 -0.00 0.39 -0.75 4.49 4.12 3kjxB1 SER 63 HB2 0.00 -0.09 0.12 -0.04 3.95 3.94 3kjxB1 SER 63 HB3 -0.00 -0.07 -0.07 -0.04 3.93 3.75 3kjxB1 ASN 64 H 0.00 0.55 -0.53 -0.55 8.53 8.01 3kjxB1 ASN 64 HA 0.00 0.11 0.90 -0.75 4.76 5.01 3kjxB1 ASN 64 HB2 0.00 0.23 0.04 -0.04 2.88 3.11 3kjxB1 ASN 64 HB3 0.00 -0.19 -0.07 -0.04 2.79 2.50 3kjxB1 ASN 64 HD21 0.00 -0.05 -0.06 -0.04 7.03 6.88 3kjxB1 ASN 64 HD22 0.00 -0.03 -0.32 -0.04 7.74 7.35 3kjxB1 ARG 65 H 0.01 0.18 0.07 -0.55 8.46 8.17 3kjxB1 ARG 65 HA 0.02 0.25 0.89 -0.75 4.34 4.74 3kjxB1 ARG 65 HB2 0.01 -0.04 -0.16 -0.04 1.90 1.66 3kjxB1 ARG 65 HB3 0.01 0.28 -0.14 -0.04 1.80 1.91 3kjxB1 ARG 65 HG2 0.00 -0.01 -0.28 -0.04 1.67 1.34 3kjxB1 ARG 65 HG3 0.00 -0.18 -0.44 -0.04 1.67 1.01 3kjxB1 ARG 65 HD2 0.00 0.11 -0.05 -0.04 3.22 3.24 3kjxB1 ARG 65 HD3 0.00 -0.09 -0.07 -0.04 3.22 3.02 3kjxB1 VAL 66 H 0.03 0.68 0.31 -0.55 8.24 8.71 3kjxB1 VAL 66 HA 0.01 0.12 0.69 -0.75 4.13 4.19 3kjxB1 VAL 66 HB 0.02 0.07 0.11 -0.04 2.12 2.28 3kjxB1 VAL 66 HG13 0.07 0.01 -0.12 -0.04 0.97 0.89 3kjxB1 VAL 66 HG23 -0.01 -0.03 -0.00 -0.04 0.95 0.87 3kjxB1 ASN 67 H -0.00 0.15 0.12 -0.55 8.53 8.25 3kjxB1 ASN 67 HA 0.01 0.15 0.48 -0.75 4.76 4.64 3kjxB1 ASN 67 HB2 0.00 0.07 0.17 -0.04 2.88 3.08 3kjxB1 ASN 67 HB3 -0.00 0.01 0.14 -0.04 2.79 2.90 3kjxB1 ASN 67 HD21 -0.01 -0.10 0.03 -0.04 7.03 6.91 3kjxB1 ASN 67 HD22 -0.00 0.67 0.32 -0.04 7.74 8.69 3kjxB1 LEU 68 H 0.03 0.39 -0.62 -0.55 8.37 7.62 3kjxB1 LEU 68 HA 0.03 0.30 0.87 -0.75 4.35 4.79 3kjxB1 LEU 68 HB2 0.05 -0.03 -0.10 -0.04 1.64 1.52 3kjxB1 LEU 68 HB3 0.09 -0.01 -0.01 -0.04 1.64 1.67 3kjxB1 LEU 68 HG 0.09 0.06 -0.08 -0.04 1.64 1.68 3kjxB1 LEU 68 HD13 0.24 -0.01 -0.11 -0.04 0.93 1.01 3kjxB1 LEU 68 HD23 0.13 -0.02 -0.44 -0.04 0.89 0.52 3kjxB1 VAL 69 H 0.03 0.57 0.11 -0.55 8.24 8.40 3kjxB1 VAL 69 HA 0.02 0.25 0.91 -0.75 4.13 4.55 3kjxB1 VAL 69 HB 0.02 -0.10 -0.09 -0.04 2.12 1.90 3kjxB1 VAL 69 HG13 0.01 -0.00 -0.31 -0.04 0.97 0.63 3kjxB1 VAL 69 HG23 0.01 0.01 -0.32 -0.04 0.95 0.61 3kjxB1 ALA 70 H 0.01 0.57 0.22 -0.55 8.40 8.66 3kjxB1 ALA 70 HA 0.03 0.09 0.63 -0.75 4.34 4.34 3kjxB1 ALA 70 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 3kjxB1 VAL 71 H 0.00 0.75 0.43 -0.55 8.24 8.87 3kjxB1 VAL 71 HA -0.02 0.26 1.01 -0.75 4.13 4.63 3kjxB1 VAL 71 HB -0.00 -0.05 0.09 -0.04 2.12 2.12 3kjxB1 VAL 71 HG13 -0.01 -0.04 -0.12 -0.04 0.97 0.76 3kjxB1 VAL 71 HG23 0.01 0.03 -0.16 -0.04 0.95 0.80 3kjxB1 ILE 72 H -0.05 0.84 0.35 -0.55 8.25 8.84 3kjxB1 ILE 72 HA -0.09 0.22 1.10 -0.75 4.18 4.65 3kjxB1 ILE 72 HB -0.08 0.02 0.20 -0.04 1.89 1.99 3kjxB1 ILE 72 HG12 -0.08 -0.01 -0.13 -0.04 1.49 1.23 3kjxB1 ILE 72 HG13 -0.06 -0.06 -0.32 -0.04 1.21 0.72 3kjxB1 ILE 72 HG23 -0.09 -0.02 -0.11 -0.04 0.93 0.68 3kjxB1 ILE 72 HD13 -0.10 0.03 -0.10 -0.04 0.88 0.67 3kjxB1 ILE 73 H -0.18 0.60 0.38 -0.55 8.25 8.50 3kjxB1 ILE 73 HA -0.42 0.17 0.99 -0.75 4.18 4.16 3kjxB1 ILE 73 HB -1.30 -0.08 0.17 -0.04 1.89 0.64 3kjxB1 ILE 73 HG12 -0.20 0.14 -0.03 -0.04 1.49 1.36 3kjxB1 ILE 73 HG13 -0.29 -0.16 -0.25 -0.04 1.21 0.46 3kjxB1 ILE 73 HG23 -0.33 0.01 -0.22 -0.04 0.93 0.36 3kjxB1 ILE 73 HD13 -0.11 0.03 -0.10 -0.04 0.88 0.66 3kjxB1 PRO 74 HA -0.35 -0.13 0.80 -0.51 4.44 4.25 3kjxB1 PRO 74 HB2 -1.94 0.04 0.01 -0.04 2.28 0.36 3kjxB1 PRO 74 HB3 -0.54 0.11 0.13 -0.04 2.02 1.67 3kjxB1 PRO 74 HG2 -0.40 -0.03 0.17 -0.04 2.03 1.73 3kjxB1 PRO 74 HG3 -0.21 0.10 0.13 -0.04 2.03 2.01 3kjxB1 PRO 74 HD2 -1.26 0.13 0.33 -0.04 3.68 2.84 3kjxB1 PRO 74 HD3 -0.39 0.26 0.25 -0.04 3.65 3.73 3kjxB1 SER 75 H -0.36 0.32 0.13 -0.55 8.46 8.00 3kjxB1 SER 75 HA -0.08 0.15 0.70 -0.75 4.49 4.51 3kjxB1 SER 75 HB2 -0.01 0.20 -0.11 -0.04 3.95 3.99 3kjxB1 SER 75 HB3 0.06 0.02 -0.03 -0.04 3.93 3.93 3kjxB1 LEU 76 H 0.02 0.18 0.21 -0.55 8.37 8.24 3kjxB1 LEU 76 HA 0.09 0.14 0.74 -0.75 4.35 4.57 3kjxB1 LEU 76 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 3kjxB1 LEU 76 HB3 0.03 0.07 0.10 -0.04 1.64 1.81 3kjxB1 LEU 76 HG -0.02 -0.06 -0.37 -0.04 1.64 1.14 3kjxB1 LEU 76 HD13 -0.00 0.03 -0.09 -0.04 0.93 0.82 3kjxB1 LEU 76 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 3kjxB1 SER 77 H 0.06 -0.09 0.12 -0.55 8.46 8.01 3kjxB1 SER 77 HA 0.04 0.29 0.75 -0.75 4.49 4.81 3kjxB1 SER 77 HB2 0.07 -0.03 0.06 -0.04 3.95 4.01 3kjxB1 SER 77 HB3 0.04 0.10 0.15 -0.04 3.93 4.18 3kjxB1 ASN 78 H 0.11 -0.03 -0.24 -0.55 8.53 7.82 3kjxB1 ASN 78 HA 0.07 0.14 0.47 -0.75 4.76 4.68 3kjxB1 ASN 78 HB2 0.06 0.10 0.17 -0.04 2.88 3.18 3kjxB1 ASN 78 HB3 0.12 -0.00 0.09 -0.04 2.79 2.96 3kjxB1 ASN 78 HD21 0.30 0.04 -0.04 -0.04 7.03 7.30 3kjxB1 ASN 78 HD22 0.10 0.23 -0.04 -0.04 7.74 7.99 3kjxB1 VAL 80 HA -0.12 -0.02 0.29 -0.75 4.13 3.53 3kjxB1 VAL 80 HB -0.23 -0.08 0.16 -0.04 2.12 1.94 3kjxB1 VAL 80 HG13 -0.55 0.02 -0.13 -0.04 0.97 0.27 3kjxB1 VAL 80 HG23 -0.06 -0.00 0.05 -0.04 0.95 0.91 3kjxB1 PHE 81 H 0.07 0.14 0.13 -0.55 8.34 8.12 3kjxB1 PHE 81 HA 0.01 0.02 0.56 -0.75 4.62 4.46 3kjxB1 PHE 81 HB2 -0.00 0.17 0.24 -0.04 3.15 3.51 3kjxB1 PHE 81 HB3 -0.00 0.03 0.09 -0.04 3.06 3.13 3kjxB1 PHE 81 HD2 0.00 -0.00 0.10 -0.04 7.28 7.34 3kjxB1 PHE 81 HE2 0.02 0.03 0.06 -0.04 7.38 7.46 3kjxB1 PHE 81 HZ 0.04 0.06 0.07 -0.04 7.32 7.45 3kjxB1 PRO 82 HA 0.07 0.12 0.44 -0.51 4.44 4.56 3kjxB1 PRO 82 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 3kjxB1 PRO 82 HB3 0.03 0.09 0.06 -0.04 2.02 2.17 3kjxB1 PRO 82 HG2 0.04 0.11 -0.05 -0.04 2.03 2.09 3kjxB1 PRO 82 HG3 0.06 0.08 0.04 -0.04 2.03 2.17 3kjxB1 PRO 82 HD2 0.04 0.15 -0.19 -0.04 3.68 3.63 3kjxB1 PRO 82 HD3 0.12 -0.03 0.00 -0.04 3.65 3.71 3kjxB1 GLU 83 H 0.01 0.25 -0.38 -0.55 8.60 7.93 3kjxB1 GLU 83 HA 0.01 0.10 0.42 -0.75 4.29 4.06 3kjxB1 GLU 83 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 3kjxB1 GLU 83 HB3 -0.04 0.17 0.06 -0.04 1.99 2.13 3kjxB1 GLU 83 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.23 3kjxB1 GLU 83 HG3 -0.02 -0.06 -0.19 -0.04 2.34 2.03 3kjxB1 VAL 84 H 0.02 0.20 -0.10 -0.55 8.24 7.81 3kjxB1 VAL 84 HA 0.03 0.23 0.39 -0.75 4.13 4.02 3kjxB1 VAL 84 HB 0.22 0.06 0.16 -0.04 2.12 2.52 3kjxB1 VAL 84 HG13 0.13 0.01 -0.12 -0.04 0.97 0.95 3kjxB1 VAL 84 HG23 -0.04 0.04 0.05 -0.04 0.95 0.96 3kjxB1 LEU 85 H 0.09 0.51 -0.21 -0.55 8.37 8.21 3kjxB1 LEU 85 HA 0.05 0.04 0.31 -0.75 4.35 3.99 3kjxB1 LEU 85 HB2 0.07 0.01 0.08 -0.04 1.64 1.76 3kjxB1 LEU 85 HB3 0.05 0.19 0.09 -0.04 1.64 1.93 3kjxB1 LEU 85 HG 0.03 0.02 -0.15 -0.04 1.64 1.50 3kjxB1 LEU 85 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 3kjxB1 LEU 85 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.82 3kjxB1 THR 86 H 0.03 0.28 -0.30 -0.55 8.28 7.74 3kjxB1 THR 86 HA 0.02 0.06 0.43 -0.75 4.39 4.14 3kjxB1 THR 86 HB 0.01 0.11 0.16 -0.04 4.32 4.57 3kjxB1 THR 86 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 3kjxB1 GLY 87 H 0.02 0.42 -0.15 -0.55 8.43 8.18 3kjxB1 GLY 87 HA2 0.01 -0.02 0.38 -0.51 4.01 3.88 3kjxB1 GLY 87 HA3 0.02 0.10 0.35 -0.51 4.01 3.96 3kjxB1 ILE 88 H 0.03 0.42 -0.23 -0.55 8.25 7.91 3kjxB1 ILE 88 HA 0.02 0.13 0.34 -0.75 4.18 3.92 3kjxB1 ILE 88 HB 0.03 0.07 0.11 -0.04 1.89 2.06 3kjxB1 ILE 88 HG12 0.03 0.08 0.04 -0.04 1.49 1.60 3kjxB1 ILE 88 HG13 0.04 -0.03 0.00 -0.04 1.21 1.18 3kjxB1 ILE 88 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.71 3kjxB1 ILE 88 HD13 0.05 -0.03 -0.11 -0.04 0.88 0.75 3kjxB1 ASN 89 H 0.02 0.62 -0.13 -0.55 8.53 8.49 3kjxB1 ASN 89 HA 0.01 0.05 0.34 -0.75 4.76 4.40 3kjxB1 ASN 89 HB2 0.01 0.08 0.21 -0.04 2.88 3.15 3kjxB1 ASN 89 HB3 0.01 -0.03 -0.03 -0.04 2.79 2.70 3kjxB1 ASN 89 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 3kjxB1 ASN 89 HD22 0.01 -0.06 -0.07 -0.04 7.74 7.59 3kjxB1 GLN 90 H 0.01 0.56 -0.11 -0.55 8.47 8.39 3kjxB1 GLN 90 HA 0.01 0.01 0.36 -0.75 4.36 3.99 3kjxB1 GLN 90 HB2 0.01 0.07 0.10 -0.04 2.15 2.29 3kjxB1 GLN 90 HB3 0.01 -0.05 0.03 -0.04 2.02 1.96 3kjxB1 GLN 90 HG2 0.01 -0.06 0.02 -0.04 2.40 2.33 3kjxB1 GLN 90 HG3 0.01 0.45 0.08 -0.04 2.39 2.89 3kjxB1 GLN 90 HE21 0.00 -0.06 -0.05 -0.04 6.97 6.82 3kjxB1 GLN 90 HE22 0.00 0.01 -0.04 -0.04 7.69 7.61 3kjxB1 VAL 91 H 0.01 0.42 -0.22 -0.55 8.24 7.90 3kjxB1 VAL 91 HA 0.01 0.04 0.56 -0.75 4.13 3.98 3kjxB1 VAL 91 HB 0.01 0.12 0.16 -0.04 2.12 2.37 3kjxB1 VAL 91 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 3kjxB1 VAL 91 HG23 0.01 0.04 0.09 -0.04 0.95 1.05 3kjxB1 LEU 92 H 0.01 0.51 -0.07 -0.55 8.37 8.27 3kjxB1 LEU 92 HA 0.01 -0.02 0.51 -0.75 4.35 4.09 3kjxB1 LEU 92 HB2 0.01 0.05 -0.01 -0.04 1.64 1.65 3kjxB1 LEU 92 HB3 0.01 0.06 -0.02 -0.04 1.64 1.64 3kjxB1 LEU 92 HG 0.01 0.14 0.02 -0.04 1.64 1.77 3kjxB1 LEU 92 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 3kjxB1 LEU 92 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.71 3kjxB1 GLU 93 H 0.01 0.26 -0.49 -0.55 8.60 7.83 3kjxB1 GLU 93 HA 0.00 0.02 0.35 -0.75 4.29 3.91 3kjxB1 GLU 93 HB2 0.00 0.13 0.10 -0.04 2.09 2.29 3kjxB1 GLU 93 HB3 0.00 -0.09 -0.03 -0.04 1.99 1.83 3kjxB1 GLU 93 HG2 0.01 0.49 -0.00 -0.04 2.34 2.79 3kjxB1 GLU 93 HG3 0.00 -0.13 0.03 -0.04 2.34 2.21 3kjxB1 ASP 94 H 0.00 0.16 -0.28 -0.55 8.40 7.73 3kjxB1 ASP 94 HA 0.00 0.02 0.49 -0.75 4.63 4.38 3kjxB1 ASP 94 HB2 0.00 0.01 0.14 -0.04 2.71 2.82 3kjxB1 ASP 94 HB3 0.00 -0.06 0.02 -0.04 2.70 2.63 3kjxB1 THR 95 H 0.00 0.03 -0.08 -0.55 8.28 7.69 3kjxB1 THR 95 HA 0.00 -0.01 0.31 -0.75 4.39 3.94 3kjxB1 THR 95 HB 0.00 -0.10 0.18 -0.04 4.32 4.36 3kjxB1 THR 95 HG23 0.00 0.01 0.08 -0.04 1.22 1.27 3kjxB1 GLU 96 H 0.00 0.07 0.15 -0.55 8.60 8.28 3kjxB1 GLU 96 HA -0.00 0.21 0.67 -0.75 4.29 4.41 3kjxB1 GLU 96 HB2 0.00 -0.02 0.09 -0.04 2.09 2.13 3kjxB1 GLU 96 HB3 0.00 -0.02 0.09 -0.04 1.99 2.01 3kjxB1 GLU 96 HG2 -0.00 -0.02 0.15 -0.04 2.34 2.43 3kjxB1 GLU 96 HG3 -0.00 0.02 0.13 -0.04 2.34 2.45 3kjxB1 LEU 97 H 0.00 -0.05 -0.31 -0.55 8.37 7.47 3kjxB1 LEU 97 HA 0.00 0.18 0.58 -0.75 4.35 4.36 3kjxB1 LEU 97 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.55 3kjxB1 LEU 97 HB3 0.01 -0.03 -0.16 -0.04 1.64 1.43 3kjxB1 LEU 97 HG 0.00 -0.14 -0.04 -0.04 1.64 1.42 3kjxB1 LEU 97 HD13 0.01 0.01 -0.11 -0.04 0.93 0.79 3kjxB1 LEU 97 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 3kjxB1 GLN 98 H 0.01 0.48 0.19 -0.55 8.47 8.60 3kjxB1 GLN 98 HA 0.01 0.23 0.86 -0.75 4.36 4.70 3kjxB1 GLN 98 HB2 -0.00 0.07 -0.11 -0.04 2.15 2.06 3kjxB1 GLN 98 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 3kjxB1 GLN 98 HG2 -0.01 -0.08 -0.05 -0.04 2.40 2.22 3kjxB1 GLN 98 HG3 0.00 -0.02 -0.26 -0.04 2.39 2.07 3kjxB1 GLN 98 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.87 3kjxB1 GLN 98 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 3kjxB1 PRO 99 HA 0.02 0.17 0.68 -0.51 4.44 4.80 3kjxB1 PRO 99 HB2 0.02 -0.03 -0.09 -0.04 2.28 2.14 3kjxB1 PRO 99 HB3 0.02 0.01 -0.03 -0.04 2.02 1.97 3kjxB1 PRO 99 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 3kjxB1 PRO 99 HG3 0.01 0.00 -0.08 -0.04 2.03 1.93 3kjxB1 PRO 99 HD2 0.01 0.16 0.15 -0.04 3.68 3.96 3kjxB1 PRO 99 HD3 0.01 0.15 -0.08 -0.04 3.65 3.69 3kjxB1 VAL 100 H 0.03 0.73 0.41 -0.55 8.24 8.86 3kjxB1 VAL 100 HA 0.03 0.07 0.80 -0.75 4.13 4.28 3kjxB1 VAL 100 HB 0.08 0.02 0.00 -0.04 2.12 2.18 3kjxB1 VAL 100 HG13 0.11 -0.03 -0.17 -0.04 0.97 0.84 3kjxB1 VAL 100 HG23 0.03 0.02 -0.16 -0.04 0.95 0.79 3kjxB1 VAL 101 H 0.03 0.14 0.17 -0.55 8.24 8.02 3kjxB1 VAL 101 HA -0.00 0.42 1.26 -0.75 4.13 5.05 3kjxB1 VAL 101 HB 0.00 -0.05 0.07 -0.04 2.12 2.10 3kjxB1 VAL 101 HG13 -0.04 -0.01 -0.18 -0.04 0.97 0.70 3kjxB1 VAL 101 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 3kjxB1 GLY 102 H -0.04 0.74 0.44 -0.55 8.43 9.02 3kjxB1 GLY 102 HA2 -0.01 0.11 0.91 -0.51 4.01 4.51 3kjxB1 GLY 102 HA3 -0.03 0.07 0.30 -0.51 4.01 3.84 3kjxB1 VAL 103 H -0.03 0.17 0.14 -0.55 8.24 7.97 3kjxB1 VAL 103 HA -0.12 0.24 0.76 -0.75 4.13 4.25 3kjxB1 VAL 103 HB -0.03 0.05 0.10 -0.04 2.12 2.19 3kjxB1 VAL 103 HG13 -0.07 -0.04 -0.12 -0.04 0.97 0.69 3kjxB1 VAL 103 HG23 -0.04 0.00 -0.14 -0.04 0.95 0.73 3kjxB1 THR 104 H -0.16 0.29 0.44 -0.55 8.28 8.30 3kjxB1 THR 104 HA -0.05 0.30 0.99 -0.75 4.39 4.87 3kjxB1 THR 104 HB -0.05 -0.01 0.04 -0.04 4.32 4.25 3kjxB1 THR 104 HG23 -0.09 0.09 -0.20 -0.04 1.22 0.99 3kjxB1 ASP 105 H -0.12 0.26 0.24 -0.55 8.40 8.23 3kjxB1 ASP 105 HA -0.02 0.14 0.48 -0.75 4.63 4.48 3kjxB1 ASP 105 HB2 0.02 0.14 0.01 -0.04 2.71 2.83 3kjxB1 ASP 105 HB3 0.06 -0.01 0.26 -0.04 2.70 2.97 3kjxB1 TYR 106 H -0.17 -0.02 -0.36 -0.55 8.29 7.19 3kjxB1 TYR 106 HA 0.01 -0.01 0.28 -0.75 4.56 4.09 3kjxB1 TYR 106 HB2 0.01 0.39 0.21 -0.04 3.06 3.63 3kjxB1 TYR 106 HB3 0.03 0.02 0.14 -0.04 2.98 3.13 3kjxB1 TYR 106 HD2 0.03 0.10 -0.14 -0.04 7.15 7.10 3kjxB1 TYR 106 HE2 0.07 -0.05 -0.03 -0.04 6.85 6.81 3kjxB1 LEU 107 H 0.05 0.42 -0.37 -0.55 8.37 7.92 3kjxB1 LEU 107 HA 0.07 0.22 0.74 -0.75 4.35 4.63 3kjxB1 LEU 107 HB2 0.02 0.03 0.19 -0.04 1.64 1.84 3kjxB1 LEU 107 HB3 0.03 -0.12 0.06 -0.04 1.64 1.57 3kjxB1 LEU 107 HG 0.06 0.18 -0.05 -0.04 1.64 1.80 3kjxB1 LEU 107 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 3kjxB1 LEU 107 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 3kjxB1 PRO 108 HA 0.03 0.12 0.43 -0.51 4.44 4.51 3kjxB1 PRO 108 HB2 0.03 -0.04 0.13 -0.04 2.28 2.36 3kjxB1 PRO 108 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3kjxB1 PRO 108 HG2 0.07 0.06 0.12 -0.04 2.03 2.24 3kjxB1 PRO 108 HG3 0.06 0.15 0.12 -0.04 2.03 2.32 3kjxB1 PRO 108 HD2 0.05 0.03 0.27 -0.04 3.68 3.99 3kjxB1 PRO 108 HD3 0.09 0.42 0.44 -0.04 3.65 4.55 3kjxB1 GLU 109 H 0.02 0.19 -0.03 -0.55 8.60 8.22 3kjxB1 GLU 109 HA -0.00 0.05 0.42 -0.75 4.29 4.00 3kjxB1 GLU 109 HB2 -0.01 0.06 0.03 -0.04 2.09 2.14 3kjxB1 GLU 109 HB3 0.00 0.02 0.12 -0.04 1.99 2.10 3kjxB1 GLU 109 HG2 0.01 -0.25 -0.01 -0.04 2.34 2.05 3kjxB1 GLU 109 HG3 -0.00 0.08 -0.08 -0.04 2.34 2.30 3kjxB1 LYS 110 H 0.00 0.12 -0.36 -0.55 8.42 7.62 3kjxB1 LYS 110 HA -0.01 0.06 0.55 -0.75 4.32 4.17 3kjxB1 LYS 110 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.86 3kjxB1 LYS 110 HB3 -0.00 0.22 0.19 -0.04 1.79 2.15 3kjxB1 LYS 110 HG2 -0.02 0.03 -0.04 -0.04 1.46 1.38 3kjxB1 LYS 110 HG3 -0.01 -0.05 0.10 -0.04 1.46 1.46 3kjxB1 LYS 110 HD2 -0.00 -0.05 -0.00 -0.04 1.69 1.60 3kjxB1 LYS 110 HD3 -0.01 0.09 -0.10 -0.04 1.68 1.62 3kjxB1 LYS 110 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 3kjxB1 LYS 110 HE3 -0.02 0.22 0.01 -0.04 2.99 3.16 3kjxB1 GLU 111 H -0.00 0.52 0.01 -0.55 8.60 8.57 3kjxB1 GLU 111 HA -0.04 0.03 0.40 -0.75 4.29 3.93 3kjxB1 GLU 111 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.08 3kjxB1 GLU 111 HB3 0.02 0.04 0.16 -0.04 1.99 2.17 3kjxB1 GLU 111 HG2 -0.01 0.01 -0.19 -0.04 2.34 2.11 3kjxB1 GLU 111 HG3 -0.03 -0.02 -0.00 -0.04 2.34 2.25 3kjxB1 GLU 112 H -0.01 0.43 -0.25 -0.55 8.60 8.22 3kjxB1 GLU 112 HA -0.02 0.08 0.40 -0.75 4.29 4.01 3kjxB1 GLU 112 HB2 -0.01 -0.09 0.11 -0.04 2.09 2.07 3kjxB1 GLU 112 HB3 -0.02 0.19 0.14 -0.04 1.99 2.26 3kjxB1 GLU 112 HG2 -0.03 0.07 -0.18 -0.04 2.34 2.16 3kjxB1 GLU 112 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3kjxB1 LYS 113 H -0.02 0.28 -0.15 -0.55 8.42 7.97 3kjxB1 LYS 113 HA -0.03 0.04 0.44 -0.75 4.32 4.02 3kjxB1 LYS 113 HB2 -0.04 -0.01 0.14 -0.04 1.87 1.92 3kjxB1 LYS 113 HB3 -0.02 0.07 0.21 -0.04 1.79 2.00 3kjxB1 LYS 113 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 3kjxB1 LYS 113 HG3 -0.03 -0.04 0.01 -0.04 1.46 1.37 3kjxB1 LYS 113 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.59 3kjxB1 LYS 113 HD3 -0.02 0.06 -0.17 -0.04 1.68 1.51 3kjxB1 LYS 113 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 3kjxB1 LYS 113 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 3kjxB1 VAL 114 H -0.04 0.56 -0.06 -0.55 8.24 8.15 3kjxB1 VAL 114 HA -0.09 0.00 0.41 -0.75 4.13 3.70 3kjxB1 VAL 114 HB -0.06 0.06 0.10 -0.04 2.12 2.17 3kjxB1 VAL 114 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.64 3kjxB1 VAL 114 HG23 -0.04 0.02 0.02 -0.04 0.95 0.92 3kjxB1 LEU 115 H -0.06 0.54 -0.14 -0.55 8.37 8.16 3kjxB1 LEU 115 HA -0.14 0.02 0.37 -0.75 4.35 3.85 3kjxB1 LEU 115 HB2 -0.08 -0.04 0.10 -0.04 1.64 1.57 3kjxB1 LEU 115 HB3 -0.05 -0.02 0.14 -0.04 1.64 1.67 3kjxB1 LEU 115 HG -0.08 0.04 -0.20 -0.04 1.64 1.36 3kjxB1 LEU 115 HD13 -0.12 0.00 0.03 -0.04 0.93 0.81 3kjxB1 LEU 115 HD23 -0.11 -0.02 -0.01 -0.04 0.89 0.71 3kjxB1 TYR 116 H 0.03 0.37 -0.32 -0.55 8.29 7.83 3kjxB1 TYR 116 HA -0.13 0.03 0.35 -0.75 4.56 4.05 3kjxB1 TYR 116 HB2 -0.09 0.02 0.11 -0.04 3.06 3.06 3kjxB1 TYR 116 HB3 -0.11 0.05 0.16 -0.04 2.98 3.04 3kjxB1 TYR 116 HD2 -0.08 0.01 -0.14 -0.04 7.15 6.90 3kjxB1 TYR 116 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.67 3kjxB1 GLU 117 H -0.06 0.47 -0.11 -0.55 8.60 8.35 3kjxB1 GLU 117 HA -0.29 -0.03 0.23 -0.75 4.29 3.44 3kjxB1 GLU 117 HB2 -0.32 0.16 0.16 -0.04 2.09 2.04 3kjxB1 GLU 117 HB3 -0.40 -0.07 0.11 -0.04 1.99 1.59 3kjxB1 GLU 117 HG2 -0.00 0.29 0.11 -0.04 2.34 2.69 3kjxB1 GLU 117 HG3 -0.00 -0.10 0.02 -0.04 2.34 2.22 3kjxB1 LEU 119 HA -0.16 -0.10 0.33 -0.75 4.35 3.67 3kjxB1 LEU 119 HB2 -0.27 0.15 0.14 -0.04 1.64 1.61 3kjxB1 LEU 119 HB3 -0.20 -0.11 -0.01 -0.04 1.64 1.28 3kjxB1 LEU 119 HG -0.15 0.05 0.10 -0.04 1.64 1.60 3kjxB1 LEU 119 HD13 -0.10 -0.02 -0.09 -0.04 0.93 0.68 3kjxB1 LEU 119 HD23 -0.09 -0.03 0.02 -0.04 0.89 0.75 3kjxB1 SER 120 H -0.52 0.55 -1.49 -0.55 8.46 6.46 3kjxB1 SER 120 HA -0.19 0.04 0.62 -0.75 4.49 4.20 3kjxB1 SER 120 HB2 -0.13 -0.14 0.14 -0.04 3.95 3.77 3kjxB1 SER 120 HB3 -0.47 0.07 0.06 -0.04 3.93 3.55 3kjxB1 TRP 121 H -0.17 0.25 0.02 -0.55 7.97 7.52 3kjxB1 TRP 121 HA -0.04 0.10 0.67 -0.75 4.62 4.60 3kjxB1 TRP 121 HB2 -0.04 0.01 -0.10 -0.04 3.23 3.06 3kjxB1 TRP 121 HB3 -0.03 -0.06 0.07 -0.04 3.23 3.17 3kjxB1 TRP 121 HD1 -0.04 0.03 -0.24 -0.04 7.22 6.93 3kjxB1 TRP 121 HE1 -0.01 -0.09 -0.01 -0.04 10.20 10.05 3kjxB1 TRP 121 HE3 -0.03 -0.00 -0.12 -0.04 7.59 7.40 3kjxB1 TRP 121 HZ2 -0.01 -0.06 0.00 -0.04 7.44 7.33 3kjxB1 TRP 121 HZ3 -0.02 -0.03 -0.09 -0.04 7.13 6.95 3kjxB1 TRP 121 HH2 -0.01 -0.05 -0.03 -0.04 7.19 7.06 3kjxB1 ARG 122 H 0.02 0.24 -0.60 -0.55 8.46 7.57 3kjxB1 ARG 122 HA -0.00 0.10 0.30 -0.75 4.34 3.99 3kjxB1 ARG 122 HB2 0.05 0.07 -0.15 -0.04 1.90 1.83 3kjxB1 ARG 122 HB3 0.02 0.04 0.17 -0.04 1.80 1.98 3kjxB1 ARG 122 HG2 0.01 0.04 -0.12 -0.04 1.67 1.55 3kjxB1 ARG 122 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.57 3kjxB1 ARG 122 HD2 -0.01 0.05 -0.19 -0.04 3.22 3.04 3kjxB1 ARG 122 HD3 -0.02 0.11 0.01 -0.04 3.22 3.27 3kjxB1 PRO 123 HA 0.06 0.04 0.50 -0.51 4.44 4.53 3kjxB1 PRO 123 HB2 0.02 0.08 0.12 -0.04 2.28 2.46 3kjxB1 PRO 123 HB3 0.08 -0.07 -0.02 -0.04 2.02 1.96 3kjxB1 PRO 123 HG2 -0.02 0.03 -0.05 -0.04 2.03 1.94 3kjxB1 PRO 123 HG3 -0.04 0.06 0.01 -0.04 2.03 2.02 3kjxB1 PRO 123 HD2 -0.03 0.15 0.15 -0.04 3.68 3.91 3kjxB1 PRO 123 HD3 0.04 0.00 -0.13 -0.04 3.65 3.52 3kjxB1 SER 124 H 0.02 0.56 0.36 -0.55 8.46 8.85 3kjxB1 SER 124 HA 0.01 0.15 0.76 -0.75 4.49 4.65 3kjxB1 SER 124 HB2 0.01 -0.05 -0.00 -0.04 3.95 3.86 3kjxB1 SER 124 HB3 0.01 -0.05 0.06 -0.04 3.93 3.91 3kjxB1 GLY 125 H 0.01 0.26 0.14 -0.55 8.43 8.29 3kjxB1 GLY 125 HA2 -0.01 0.22 0.42 -0.51 4.01 4.14 3kjxB1 GLY 125 HA3 0.00 -0.00 0.34 -0.51 4.01 3.83 3kjxB1 VAL 126 H -0.01 0.67 0.33 -0.55 8.24 8.67 3kjxB1 VAL 126 HA -0.02 0.19 1.01 -0.75 4.13 4.56 3kjxB1 VAL 126 HB -0.04 -0.01 0.09 -0.04 2.12 2.12 3kjxB1 VAL 126 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.70 3kjxB1 VAL 126 HG23 -0.05 -0.00 -0.19 -0.04 0.95 0.66 3kjxB1 ILE 127 H -0.02 0.86 0.36 -0.55 8.25 8.91 3kjxB1 ILE 127 HA 0.00 0.28 0.99 -0.75 4.18 4.70 3kjxB1 ILE 127 HB 0.01 -0.09 0.19 -0.04 1.89 1.96 3kjxB1 ILE 127 HG12 0.01 0.09 -0.17 -0.04 1.49 1.38 3kjxB1 ILE 127 HG13 0.01 -0.01 -0.34 -0.04 1.21 0.82 3kjxB1 ILE 127 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 3kjxB1 ILE 127 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 3kjxB1 ILE 128 H 0.00 0.79 0.34 -0.55 8.25 8.83 3kjxB1 ILE 128 HA -0.04 0.25 1.14 -0.75 4.18 4.77 3kjxB1 ILE 128 HB -0.07 -0.02 -0.12 -0.04 1.89 1.64 3kjxB1 ILE 128 HG12 0.06 0.10 -0.18 -0.04 1.49 1.42 3kjxB1 ILE 128 HG13 -0.05 0.01 0.13 -0.04 1.21 1.26 3kjxB1 ILE 128 HG23 -0.06 0.04 -0.08 -0.04 0.93 0.78 3kjxB1 ILE 128 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.61 3kjxB1 ALA 129 H -0.06 0.48 0.38 -0.55 8.40 8.65 3kjxB1 ALA 129 HA 0.10 0.10 0.70 -0.75 4.34 4.49 3kjxB1 ALA 129 HB3 -0.04 -0.06 0.24 -0.04 1.41 1.51 3kjxB1 GLY 130 H 0.11 0.73 0.39 -0.55 8.43 9.11 3kjxB1 GLY 130 HA2 0.04 -0.01 0.48 -0.51 4.01 4.00 3kjxB1 GLY 130 HA3 -0.02 -0.01 0.68 -0.51 4.01 4.16 3kjxB1 LEU 131 H -0.13 -0.07 0.17 -0.55 8.37 7.79 3kjxB1 LEU 131 HA -0.05 0.33 0.82 -0.75 4.35 4.70 3kjxB1 LEU 131 HB2 -0.06 -0.17 -0.04 -0.04 1.64 1.32 3kjxB1 LEU 131 HB3 -0.04 0.07 -0.01 -0.04 1.64 1.62 3kjxB1 LEU 131 HG 0.02 -0.05 -0.40 -0.04 1.64 1.17 3kjxB1 LEU 131 HD13 0.03 -0.05 -0.50 -0.04 0.93 0.37 3kjxB1 LEU 131 HD23 0.05 0.11 -0.32 -0.04 0.89 0.69 3kjxB1 GLU 132 H -0.45 0.01 0.08 -0.55 8.60 7.69 3kjxB1 GLU 132 HA -0.37 0.22 0.94 -0.75 4.29 4.32 3kjxB1 GLU 132 HB2 -0.80 -0.04 0.20 -0.04 2.09 1.41 3kjxB1 GLU 132 HB3 -0.71 0.04 0.02 -0.04 1.99 1.29 3kjxB1 GLU 132 HG2 -1.36 0.01 0.03 -0.04 2.34 0.99 3kjxB1 GLU 132 HG3 -0.36 0.10 -0.04 -0.04 2.34 2.00 3kjxB1 HIS 133 H -0.18 0.33 0.15 -0.55 8.41 8.16 3kjxB1 HIS 133 HA -0.07 0.09 0.80 -0.75 4.63 4.70 3kjxB1 HIS 133 HB2 -0.04 0.08 -0.12 -0.04 3.26 3.14 3kjxB1 HIS 133 HB3 -0.04 -0.09 -0.08 -0.04 3.20 2.95 3kjxB1 HIS 133 HD2 -0.04 0.06 -0.21 -0.04 6.97 6.74 3kjxB1 HIS 133 HE1 -0.04 0.12 -0.37 -0.04 7.75 7.42 3kjxB1 SER 134 H 0.06 0.10 0.09 -0.55 8.46 8.16 3kjxB1 SER 134 HA 0.01 0.11 0.38 -0.75 4.49 4.23 3kjxB1 SER 134 HB2 0.01 -0.02 0.14 -0.04 3.95 4.03 3kjxB1 SER 134 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 3kjxB1 GLU 135 H 0.01 0.11 0.16 -0.55 8.60 8.33 3kjxB1 GLU 135 HA 0.01 0.19 0.39 -0.75 4.29 4.13 3kjxB1 GLU 135 HB2 0.00 -0.09 0.15 -0.04 2.09 2.11 3kjxB1 GLU 135 HB3 0.00 0.09 0.04 -0.04 1.99 2.09 3kjxB1 GLU 135 HG2 0.00 -0.08 0.14 -0.04 2.34 2.37 3kjxB1 GLU 135 HG3 0.00 0.04 0.06 -0.04 2.34 2.41 3kjxB1 ALA 136 H 0.00 0.03 -0.03 -0.55 8.40 7.85 3kjxB1 ALA 136 HA 0.00 0.13 0.41 -0.75 4.34 4.12 3kjxB1 ALA 136 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 3kjxB1 ALA 137 H 0.00 -0.09 -0.31 -0.55 8.40 7.45 3kjxB1 ALA 137 HA -0.02 0.13 0.30 -0.75 4.34 3.99 3kjxB1 ALA 137 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.33 3kjxB1 ARG 138 H 0.02 0.36 -0.44 -0.55 8.46 7.84 3kjxB1 ARG 138 HA -0.06 0.04 0.33 -0.75 4.34 3.90 3kjxB1 ARG 138 HB2 0.08 -0.07 -0.01 -0.04 1.90 1.87 3kjxB1 ARG 138 HB3 0.03 0.13 0.08 -0.04 1.80 1.99 3kjxB1 ARG 138 HG2 0.01 0.00 -0.32 -0.04 1.67 1.32 3kjxB1 ARG 138 HG3 0.03 0.00 -0.05 -0.04 1.67 1.61 3kjxB1 ARG 138 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 3kjxB1 ARG 138 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 3kjxB1 ALA 139 H -0.01 0.22 -0.30 -0.55 8.40 7.77 3kjxB1 ALA 139 HA -0.01 0.03 0.29 -0.75 4.34 3.90 3kjxB1 ALA 139 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 3kjxB1 LEU 141 HA -0.07 -0.08 0.30 -0.75 4.35 3.74 3kjxB1 LEU 141 HB2 -0.10 0.13 0.03 -0.04 1.64 1.65 3kjxB1 LEU 141 HB3 -0.09 -0.08 -0.04 -0.04 1.64 1.39 3kjxB1 LEU 141 HG -0.18 0.27 0.06 -0.04 1.64 1.75 3kjxB1 LEU 141 HD13 -0.44 -0.04 -0.11 -0.04 0.93 0.30 3kjxB1 LEU 141 HD23 -0.14 -0.03 -0.01 -0.04 0.89 0.67 3kjxB1 ASP 142 H -0.03 0.38 -1.30 -0.55 8.40 6.90 3kjxB1 ASP 142 HA -0.02 0.17 0.78 -0.75 4.63 4.81 3kjxB1 ASP 142 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 3kjxB1 ASP 142 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.68 3kjxB1 ALA 143 H -0.03 0.36 0.36 -0.55 8.40 8.55 3kjxB1 ALA 143 HA -0.01 0.06 0.62 -0.75 4.34 4.25 3kjxB1 ALA 143 HB3 -0.02 -0.04 0.03 -0.04 1.41 1.35 3kjxB1 ALA 144 H -0.03 0.08 -0.30 -0.55 8.40 7.60 3kjxB1 ALA 144 HA -0.04 -0.03 0.36 -0.75 4.34 3.89 3kjxB1 ALA 144 HB3 -0.04 0.06 0.00 -0.04 1.41 1.39 3kjxB1 GLY 145 H -0.02 0.09 0.10 -0.55 8.43 8.05 3kjxB1 GLY 145 HA2 -0.01 0.22 0.67 -0.51 4.01 4.38 3kjxB1 GLY 145 HA3 -0.01 -0.09 0.37 -0.51 4.01 3.77 3kjxB1 ILE 146 H -0.02 0.08 -0.64 -0.55 8.25 7.12 3kjxB1 ILE 146 HA -0.01 0.26 0.91 -0.75 4.18 4.58 3kjxB1 ILE 146 HB -0.01 0.19 -0.25 -0.04 1.89 1.78 3kjxB1 ILE 146 HG12 -0.03 -0.19 -0.16 -0.04 1.49 1.08 3kjxB1 ILE 146 HG13 -0.02 0.02 -0.43 -0.04 1.21 0.74 3kjxB1 ILE 146 HG23 -0.01 0.03 -0.22 -0.04 0.93 0.69 3kjxB1 ILE 146 HD13 -0.03 0.00 -0.31 -0.04 0.88 0.50 3kjxB1 PRO 147 HA -0.00 0.01 0.48 -0.51 4.44 4.42 3kjxB1 PRO 147 HB2 -0.00 -0.07 0.15 -0.04 2.28 2.32 3kjxB1 PRO 147 HB3 0.00 -0.01 0.02 -0.04 2.02 2.00 3kjxB1 PRO 147 HG2 0.00 0.10 0.01 -0.04 2.03 2.10 3kjxB1 PRO 147 HG3 -0.00 0.05 0.01 -0.04 2.03 2.05 3kjxB1 PRO 147 HD2 -0.00 0.37 0.32 -0.04 3.68 4.33 3kjxB1 PRO 147 HD3 -0.00 0.15 0.23 -0.04 3.65 3.98 3kjxB1 VAL 148 H -0.01 0.16 0.26 -0.55 8.24 8.10 3kjxB1 VAL 148 HA -0.02 0.21 1.05 -0.75 4.13 4.62 3kjxB1 VAL 148 HB -0.02 -0.05 0.17 -0.04 2.12 2.18 3kjxB1 VAL 148 HG13 -0.04 -0.03 -0.20 -0.04 0.97 0.66 3kjxB1 VAL 148 HG23 -0.04 0.11 -0.11 -0.04 0.95 0.88 3kjxB1 VAL 149 H -0.00 0.76 0.36 -0.55 8.24 8.80 3kjxB1 VAL 149 HA 0.02 0.16 1.11 -0.75 4.13 4.66 3kjxB1 VAL 149 HB 0.02 -0.08 0.13 -0.04 2.12 2.14 3kjxB1 VAL 149 HG13 0.03 -0.01 -0.29 -0.04 0.97 0.66 3kjxB1 VAL 149 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 3kjxB1 GLU 150 H 0.04 0.57 0.23 -0.55 8.60 8.89 3kjxB1 GLU 150 HA 0.06 0.33 0.96 -0.75 4.29 4.88 3kjxB1 GLU 150 HB2 0.07 0.01 0.20 -0.04 2.09 2.33 3kjxB1 GLU 150 HB3 0.10 0.19 0.05 -0.04 1.99 2.29 3kjxB1 GLU 150 HG2 0.09 0.03 -0.03 -0.04 2.34 2.39 3kjxB1 GLU 150 HG3 0.03 -0.09 -0.11 -0.04 2.34 2.14 3kjxB1 ILE 151 H 0.08 0.34 0.16 -0.55 8.25 8.29 3kjxB1 ILE 151 HA 0.08 0.76 1.05 -0.75 4.18 5.32 3kjxB1 ILE 151 HB 0.13 -0.08 0.06 -0.04 1.89 1.95 3kjxB1 ILE 151 HG12 0.08 0.09 -0.27 -0.04 1.49 1.35 3kjxB1 ILE 151 HG13 0.15 -0.16 0.04 -0.04 1.21 1.21 3kjxB1 ILE 151 HG23 0.07 0.02 -0.23 -0.04 0.93 0.75 3kjxB1 ILE 151 HD13 0.19 -0.03 -0.10 -0.04 0.88 0.90 3kjxB1 ASP 153 HA 0.31 -0.01 0.48 -0.75 4.63 4.65 3kjxB1 ASP 153 HB2 0.07 -0.07 0.27 -0.04 2.71 2.94 3kjxB1 ASP 153 HB3 0.07 0.03 0.07 -0.04 2.70 2.83 3kjxB1 SER 154 H 0.13 0.35 0.07 -0.55 8.46 8.46 3kjxB1 SER 154 HA 0.06 0.38 0.69 -0.75 4.49 4.86 3kjxB1 SER 154 HB2 0.04 0.10 -0.06 -0.04 3.95 3.99 3kjxB1 SER 154 HB3 0.05 -0.04 -0.48 -0.04 3.93 3.42 3kjxB1 ASP 155 H 0.10 -0.10 -0.09 -0.55 8.40 7.76 3kjxB1 ASP 155 HA 0.05 0.07 0.42 -0.75 4.63 4.41 3kjxB1 ASP 155 HB2 0.08 -0.05 0.17 -0.04 2.71 2.86 3kjxB1 ASP 155 HB3 0.05 0.08 0.09 -0.04 2.70 2.88 3kjxB1 GLY 156 H 0.03 -0.08 -0.05 -0.55 8.43 7.78 3kjxB1 GLY 156 HA2 0.02 -0.00 0.20 -0.51 4.01 3.71 3kjxB1 GLY 156 HA3 0.01 -0.03 0.30 -0.51 4.01 3.78 3kjxB1 LYS 157 H 0.01 0.09 0.10 -0.55 8.42 8.07 3kjxB1 LYS 157 HA 0.02 0.28 0.91 -0.75 4.32 4.78 3kjxB1 LYS 157 HB2 0.01 -0.08 0.09 -0.04 1.87 1.85 3kjxB1 LYS 157 HB3 0.02 0.14 -0.00 -0.04 1.79 1.90 3kjxB1 LYS 157 HG2 0.01 0.11 -0.07 -0.04 1.46 1.47 3kjxB1 LYS 157 HG3 0.01 -0.13 -0.10 -0.04 1.46 1.20 3kjxB1 LYS 157 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.60 3kjxB1 LYS 157 HD3 0.01 0.07 -0.01 -0.04 1.68 1.71 3kjxB1 LYS 157 HE2 0.01 0.03 -0.03 -0.04 2.99 2.97 3kjxB1 LYS 157 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 3kjxB1 PRO 158 HA 0.04 0.08 0.57 -0.51 4.44 4.62 3kjxB1 PRO 158 HB2 0.03 0.05 -0.16 -0.04 2.28 2.15 3kjxB1 PRO 158 HB3 0.04 0.07 -0.08 -0.04 2.02 2.01 3kjxB1 PRO 158 HG2 0.02 0.07 -0.07 -0.04 2.03 2.01 3kjxB1 PRO 158 HG3 0.02 0.02 -0.04 -0.04 2.03 1.99 3kjxB1 PRO 158 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 3kjxB1 PRO 158 HD3 0.03 0.24 0.03 -0.04 3.65 3.91 3kjxB1 VAL 159 H 0.03 0.10 0.09 -0.55 8.24 7.92 3kjxB1 VAL 159 HA 0.01 0.08 0.54 -0.75 4.13 4.01 3kjxB1 VAL 159 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 3kjxB1 VAL 159 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 3kjxB1 VAL 159 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.91 3kjxB1 ASP 160 H 0.01 0.03 -0.07 -0.55 8.40 7.82 3kjxB1 ASP 160 HA 0.01 0.15 0.75 -0.75 4.63 4.78 3kjxB1 ASP 160 HB2 -0.01 0.10 -0.08 -0.04 2.71 2.69 3kjxB1 ASP 160 HB3 -0.00 0.09 0.29 -0.04 2.70 3.04 3kjxB1 ALA 161 H 0.01 0.66 0.33 -0.55 8.40 8.85 3kjxB1 ALA 161 HA 0.01 0.15 0.57 -0.75 4.34 4.32 3kjxB1 ALA 161 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 3kjxB1 VAL 163 HA 0.04 0.03 0.38 -0.75 4.13 3.83 3kjxB1 VAL 163 HB 0.05 -0.06 0.09 -0.04 2.12 2.15 3kjxB1 VAL 163 HG13 0.03 -0.03 -0.09 -0.04 0.97 0.84 3kjxB1 VAL 163 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.88 3kjxB1 GLY 164 H 0.04 0.41 0.28 -0.55 8.43 8.62 3kjxB1 GLY 164 HA2 0.07 -0.03 0.39 -0.51 4.01 3.93 3kjxB1 GLY 164 HA3 0.09 0.17 0.41 -0.51 4.01 4.17 3kjxB1 ILE 165 H 0.06 0.20 0.25 -0.55 8.25 8.21 3kjxB1 ILE 165 HA 0.00 0.33 0.99 -0.75 4.18 4.75 3kjxB1 ILE 165 HB -0.04 0.08 0.14 -0.04 1.89 2.03 3kjxB1 ILE 165 HG12 -0.15 -0.03 0.05 -0.04 1.49 1.32 3kjxB1 ILE 165 HG13 -0.45 -0.13 -0.56 -0.04 1.21 0.03 3kjxB1 ILE 165 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 3kjxB1 ILE 165 HD13 0.04 0.01 -0.04 -0.04 0.88 0.85 3kjxB1 SER 166 H -0.02 0.32 0.16 -0.55 8.46 8.38 3kjxB1 SER 166 HA 0.05 0.00 0.71 -0.75 4.49 4.50 3kjxB1 SER 166 HB2 0.02 0.20 0.05 -0.04 3.95 4.18 3kjxB1 SER 166 HB3 0.00 0.09 0.21 -0.04 3.93 4.19 3kjxB1 HIS 167 H 0.18 0.17 0.24 -0.55 8.41 8.45 3kjxB1 HIS 167 HA -0.05 0.15 0.47 -0.75 4.63 4.45 3kjxB1 HIS 167 HB2 -0.01 -0.06 0.16 -0.04 3.26 3.31 3kjxB1 HIS 167 HB3 -0.09 0.13 0.10 -0.04 3.20 3.29 3kjxB1 HIS 167 HD2 0.04 -0.04 0.23 -0.04 6.97 7.15 3kjxB1 HIS 167 HE1 0.19 -0.01 -0.00 -0.04 7.75 7.89 3kjxB1 ARG 168 H 0.07 0.02 -0.16 -0.55 8.46 7.85 3kjxB1 ARG 168 HA 0.04 0.27 0.45 -0.75 4.34 4.35 3kjxB1 ARG 168 HB2 0.03 -0.05 0.07 -0.04 1.90 1.91 3kjxB1 ARG 168 HB3 0.02 0.08 -0.01 -0.04 1.80 1.85 3kjxB1 ARG 168 HG2 0.04 0.10 0.07 -0.04 1.67 1.84 3kjxB1 ARG 168 HG3 0.06 -0.14 0.06 -0.04 1.67 1.61 3kjxB1 ARG 168 HD2 0.03 0.02 0.00 -0.04 3.22 3.23 3kjxB1 ARG 168 HD3 0.02 0.05 -0.01 -0.04 3.22 3.24 3kjxB1 ARG 169 H 0.02 0.02 -0.25 -0.55 8.46 7.69 3kjxB1 ARG 169 HA 0.01 0.08 0.35 -0.75 4.34 4.03 3kjxB1 ARG 169 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 3kjxB1 ARG 169 HB3 0.00 0.10 0.15 -0.04 1.80 2.01 3kjxB1 ARG 169 HG2 0.02 0.06 -0.32 -0.04 1.67 1.38 3kjxB1 ARG 169 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.60 3kjxB1 ARG 169 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 3kjxB1 ARG 169 HD3 0.01 -0.02 0.03 -0.04 3.22 3.19 3kjxB1 ALA 170 H -0.01 0.29 -0.26 -0.55 8.40 7.88 3kjxB1 ALA 170 HA 0.05 0.04 0.29 -0.75 4.34 3.98 3kjxB1 ALA 170 HB3 -0.03 0.04 0.06 -0.04 1.41 1.45 3kjxB1 GLY 171 H 0.04 0.34 -0.14 -0.55 8.43 8.12 3kjxB1 GLY 171 HA2 0.12 0.02 0.38 -0.51 4.01 4.03 3kjxB1 GLY 171 HA3 0.12 0.21 0.35 -0.51 4.01 4.18 3kjxB1 ARG 172 H 0.03 0.36 -0.27 -0.55 8.46 8.02 3kjxB1 ARG 172 HA -0.02 0.21 0.33 -0.75 4.34 4.09 3kjxB1 ARG 172 HB2 0.00 0.03 0.17 -0.04 1.90 2.06 3kjxB1 ARG 172 HB3 -0.02 -0.08 -0.00 -0.04 1.80 1.66 3kjxB1 ARG 172 HG2 -0.03 0.29 0.20 -0.04 1.67 2.09 3kjxB1 ARG 172 HG3 -0.00 0.04 0.10 -0.04 1.67 1.76 3kjxB1 ARG 172 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 3kjxB1 ARG 172 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.10 3kjxB1 GLU 173 H 0.02 0.65 -0.17 -0.55 8.60 8.55 3kjxB1 GLU 173 HA 0.01 -0.02 0.31 -0.75 4.29 3.84 3kjxB1 GLU 173 HB2 0.03 0.15 0.10 -0.04 2.09 2.33 3kjxB1 GLU 173 HB3 0.02 -0.11 0.11 -0.04 1.99 1.97 3kjxB1 GLU 173 HG2 0.02 0.21 -0.07 -0.04 2.34 2.47 3kjxB1 GLU 173 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.25 3kjxB1 ALA 175 HA -0.16 -0.11 0.28 -0.75 4.34 3.60 3kjxB1 ALA 175 HB3 -0.27 0.02 0.09 -0.04 1.41 1.22 3kjxB1 GLN 176 H -0.04 0.55 -0.84 -0.55 8.47 7.60 3kjxB1 GLN 176 HA -0.05 -0.00 0.37 -0.75 4.36 3.93 3kjxB1 GLN 176 HB2 0.01 0.13 0.16 -0.04 2.15 2.41 3kjxB1 GLN 176 HB3 -0.00 -0.09 0.01 -0.04 2.02 1.90 3kjxB1 GLN 176 HG2 -0.03 0.41 0.07 -0.04 2.40 2.81 3kjxB1 GLN 176 HG3 -0.01 -0.11 -0.03 -0.04 2.39 2.20 3kjxB1 GLN 176 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 3kjxB1 GLN 176 HE22 -0.02 -0.03 -0.04 -0.04 7.69 7.56 3kjxB1 ALA 177 H 0.02 0.59 0.21 -0.55 8.40 8.67 3kjxB1 ALA 177 HA 0.07 0.03 0.44 -0.75 4.34 4.12 3kjxB1 ALA 177 HB3 0.19 -0.01 0.01 -0.04 1.41 1.56 3kjxB1 ILE 178 H -0.07 0.16 -0.39 -0.55 8.25 7.40 3kjxB1 ILE 178 HA -0.13 0.05 0.32 -0.75 4.18 3.66 3kjxB1 ILE 178 HB -0.19 0.13 0.07 -0.04 1.89 1.86 3kjxB1 ILE 178 HG12 -1.17 -0.01 -0.13 -0.04 1.49 0.13 3kjxB1 ILE 178 HG13 -0.27 -0.04 -0.13 -0.04 1.21 0.73 3kjxB1 ILE 178 HG23 -0.37 0.01 -0.28 -0.04 0.93 0.24 3kjxB1 ILE 178 HD13 -0.18 -0.00 -0.13 -0.04 0.88 0.53 3kjxB1 LEU 179 H -0.08 0.65 -0.01 -0.55 8.37 8.39 3kjxB1 LEU 179 HA -0.01 0.17 0.32 -0.75 4.35 4.07 3kjxB1 LEU 179 HB2 -0.05 0.02 0.10 -0.04 1.64 1.67 3kjxB1 LEU 179 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.52 3kjxB1 LEU 179 HG -0.13 0.05 0.02 -0.04 1.64 1.53 3kjxB1 LEU 179 HD13 -0.11 -0.03 -0.18 -0.04 0.93 0.57 3kjxB1 LEU 179 HD23 -0.08 0.01 -0.02 -0.04 0.89 0.76 3kjxB1 LYS 180 H -0.01 0.44 -0.26 -0.55 8.42 8.03 3kjxB1 LYS 180 HA -0.02 -0.03 0.34 -0.75 4.32 3.86 3kjxB1 LYS 180 HB2 -0.00 0.05 0.14 -0.04 1.87 2.00 3kjxB1 LYS 180 HB3 0.01 0.09 0.12 -0.04 1.79 1.97 3kjxB1 LYS 180 HG2 -0.02 0.03 -0.18 -0.04 1.46 1.25 3kjxB1 LYS 180 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.39 3kjxB1 LYS 180 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 3kjxB1 LYS 180 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3kjxB1 LYS 180 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 3kjxB1 LYS 180 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 3kjxB1 ALA 181 H 0.05 0.39 -0.30 -0.55 8.40 7.99 3kjxB1 ALA 181 HA -0.03 0.01 0.48 -0.75 4.34 4.04 3kjxB1 ALA 181 HB3 0.15 0.02 0.15 -0.04 1.41 1.68 3kjxB1 GLY 182 H -0.04 0.53 -0.61 -0.55 8.43 7.76 3kjxB1 GLY 182 HA2 -0.07 -0.04 0.32 -0.51 4.01 3.71 3kjxB1 GLY 182 HA3 -0.17 0.09 0.74 -0.51 4.01 4.16 3kjxB1 TYR 183 H -0.15 0.17 -0.29 -0.55 8.29 7.46 3kjxB1 TYR 183 HA 0.05 0.04 0.30 -0.75 4.56 4.19 3kjxB1 TYR 183 HB2 -0.09 -0.03 -0.16 -0.04 3.06 2.74 3kjxB1 TYR 183 HB3 0.09 -0.08 -0.18 -0.04 2.98 2.77 3kjxB1 TYR 183 HD2 0.06 0.09 -0.07 -0.04 7.15 7.18 3kjxB1 TYR 183 HE2 0.16 0.04 0.04 -0.04 6.85 7.05 3kjxB1 ARG 184 H 0.17 0.37 0.23 -0.55 8.46 8.67 3kjxB1 ARG 184 HA 0.06 0.07 0.61 -0.75 4.34 4.31 3kjxB1 ARG 184 HB2 0.05 -0.02 -0.00 -0.04 1.90 1.88 3kjxB1 ARG 184 HB3 0.03 -0.06 0.12 -0.04 1.80 1.85 3kjxB1 ARG 184 HG2 0.02 0.30 -0.72 -0.04 1.67 1.23 3kjxB1 ARG 184 HG3 0.02 0.02 -0.04 -0.04 1.67 1.62 3kjxB1 ARG 184 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3kjxB1 ARG 184 HD3 0.01 -0.10 0.00 -0.04 3.22 3.09 3kjxB1 ARG 185 H 0.06 0.13 0.16 -0.55 8.46 8.26 3kjxB1 ARG 185 HA 0.07 0.03 0.47 -0.75 4.34 4.16 3kjxB1 ARG 185 HB2 0.10 0.14 0.55 -0.04 1.90 2.64 3kjxB1 ARG 185 HB3 0.07 -0.05 0.16 -0.04 1.80 1.94 3kjxB1 ARG 185 HG2 0.05 -0.04 -0.06 -0.04 1.67 1.58 3kjxB1 ARG 185 HG3 0.06 -0.12 -0.74 -0.04 1.67 0.83 3kjxB1 ARG 185 HD2 0.04 -0.04 -0.04 -0.04 3.22 3.14 3kjxB1 ARG 185 HD3 0.07 0.17 0.01 -0.04 3.22 3.43 3kjxB1 ILE 186 H 0.11 0.14 0.13 -0.55 8.25 8.08 3kjxB1 ILE 186 HA 0.23 0.24 0.72 -0.75 4.18 4.62 3kjxB1 ILE 186 HB 0.23 -0.07 -0.09 -0.04 1.89 1.91 3kjxB1 ILE 186 HG12 0.07 -0.10 -0.14 -0.04 1.49 1.29 3kjxB1 ILE 186 HG13 0.04 0.06 -0.18 -0.04 1.21 1.09 3kjxB1 ILE 186 HG23 0.52 0.04 -0.14 -0.04 0.93 1.31 3kjxB1 ILE 186 HD13 0.16 0.04 -0.51 -0.04 0.88 0.53 3kjxB1 GLY 187 H 0.23 0.63 0.44 -0.55 8.43 9.17 3kjxB1 GLY 187 HA2 0.17 0.29 1.11 -0.51 4.01 5.08 3kjxB1 GLY 187 HA3 0.09 0.04 0.45 -0.51 4.01 4.07 3kjxB1 PHE 188 H 0.26 0.53 0.33 -0.55 8.34 8.90 3kjxB1 PHE 188 HA -0.00 0.45 1.07 -0.75 4.62 5.38 3kjxB1 PHE 188 HB2 0.39 -0.00 -0.13 -0.04 3.15 3.36 3kjxB1 PHE 188 HB3 0.34 -0.06 0.07 -0.04 3.06 3.36 3kjxB1 PHE 188 HD2 0.09 -0.02 -0.15 -0.04 7.28 7.16 3kjxB1 PHE 188 HE2 -0.59 -0.04 -0.22 -0.04 7.38 6.49 3kjxB1 PHE 188 HZ -0.25 -0.10 -0.06 -0.04 7.32 6.87 3kjxB1 GLY 190 HA2 -0.39 -0.26 0.37 -0.51 4.01 3.22 3kjxB1 GLY 190 HA3 -0.42 -0.02 0.22 -0.51 4.01 3.27 3kjxB1 THR 191 H -0.15 0.12 0.19 -0.55 8.28 7.89 3kjxB1 THR 191 HA 0.05 0.20 0.93 -0.75 4.39 4.82 3kjxB1 THR 191 HB -0.01 0.02 -0.20 -0.04 4.32 4.09 3kjxB1 THR 191 HG23 -0.03 -0.05 -0.13 -0.04 1.22 0.97 3kjxB1 LYS 192 H -0.09 0.30 -0.06 -0.55 8.42 8.02 3kjxB1 LYS 192 HA -0.21 0.30 0.17 -0.75 4.32 3.82 3kjxB1 LYS 192 HB2 -0.18 -0.08 -0.23 -0.04 1.87 1.35 3kjxB1 LYS 192 HB3 -0.36 -0.02 0.21 -0.04 1.79 1.58 3kjxB1 LYS 192 HG2 -0.96 -0.11 -0.02 -0.04 1.46 0.33 3kjxB1 LYS 192 HG3 -0.61 -0.08 0.08 -0.04 1.46 0.82 3kjxB1 LYS 192 HD2 -0.18 0.40 -0.03 -0.04 1.69 1.83 3kjxB1 LYS 192 HD3 -0.09 -0.15 -0.31 -0.04 1.68 1.10 3kjxB1 LYS 192 HE2 0.12 -0.08 -0.05 -0.04 2.99 2.95 3kjxB1 LYS 192 HE3 -0.08 0.05 0.03 -0.04 2.99 2.94 3kjxB1 PRO 194 HA -0.17 -0.03 -0.01 -0.51 4.44 3.72 3kjxB1 PRO 194 HB2 -0.16 -0.01 0.10 -0.04 2.28 2.18 3kjxB1 PRO 194 HB3 -0.05 0.00 0.05 -0.04 2.02 1.98 3kjxB1 PRO 194 HG2 -0.07 0.01 -0.11 -0.04 2.03 1.81 3kjxB1 PRO 194 HG3 -0.04 0.01 -0.00 -0.04 2.03 1.95 3kjxB1 PRO 194 HD2 -0.07 -0.02 0.01 -0.04 3.68 3.57 3kjxB1 PRO 194 HD3 -0.01 0.02 0.03 -0.04 3.65 3.64 3kjxB1 LEU 195 H -0.16 0.17 -1.33 -0.55 8.37 6.50 3kjxB1 LEU 195 HA -0.03 0.10 0.62 -0.75 4.35 4.29 3kjxB1 LEU 195 HB2 -0.22 0.07 0.11 -0.04 1.64 1.57 3kjxB1 LEU 195 HB3 -0.05 -0.01 0.07 -0.04 1.64 1.61 3kjxB1 LEU 195 HG -0.07 -0.04 -0.06 -0.04 1.64 1.43 3kjxB1 LEU 195 HD13 -0.02 0.02 0.02 -0.04 0.93 0.92 3kjxB1 LEU 195 HD23 0.04 0.03 0.01 -0.04 0.89 0.94 3kjxB1 ASP 196 H -0.23 0.53 0.18 -0.55 8.40 8.33 3kjxB1 ASP 196 HA 0.07 0.08 0.74 -0.75 4.63 4.76 3kjxB1 ASP 196 HB2 -0.39 0.12 0.19 -0.04 2.71 2.60 3kjxB1 ASP 196 HB3 -0.17 0.03 0.26 -0.04 2.70 2.77 3kjxB1 TYR 197 H 0.34 0.33 0.22 -0.55 8.29 8.64 3kjxB1 TYR 197 HA -0.03 0.14 0.38 -0.75 4.56 4.30 3kjxB1 TYR 197 HB2 -0.03 -0.03 0.20 -0.04 3.06 3.16 3kjxB1 TYR 197 HB3 -0.03 -0.02 0.03 -0.04 2.98 2.91 3kjxB1 TYR 197 HD2 -0.01 0.04 0.10 -0.04 7.15 7.24 3kjxB1 TYR 197 HE2 -0.01 0.02 0.05 -0.04 6.85 6.88 3kjxB1 ARG 198 H 0.02 0.13 -0.08 -0.55 8.46 7.98 3kjxB1 ARG 198 HA -0.19 0.05 0.51 -0.75 4.34 3.97 3kjxB1 ARG 198 HB2 -0.24 0.01 0.10 -0.04 1.90 1.72 3kjxB1 ARG 198 HB3 -1.37 0.04 0.09 -0.04 1.80 0.52 3kjxB1 ARG 198 HG2 -0.23 -0.02 0.12 -0.04 1.67 1.50 3kjxB1 ARG 198 HG3 -0.06 -0.07 0.14 -0.04 1.67 1.64 3kjxB1 ARG 198 HD2 -0.14 0.06 0.09 -0.04 3.22 3.19 3kjxB1 ARG 198 HD3 0.03 0.12 0.17 -0.04 3.22 3.50 3kjxB1 ALA 199 H -0.08 0.14 -0.23 -0.55 8.40 7.69 3kjxB1 ALA 199 HA -0.08 0.11 0.48 -0.75 4.34 4.09 3kjxB1 ALA 199 HB3 -0.09 0.04 0.10 -0.04 1.41 1.42 3kjxB1 ARG 200 H -0.08 0.36 -0.24 -0.55 8.46 7.94 3kjxB1 ARG 200 HA -0.01 0.06 0.38 -0.75 4.34 4.01 3kjxB1 ARG 200 HB2 -0.07 0.12 0.12 -0.04 1.90 2.03 3kjxB1 ARG 200 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.72 3kjxB1 ARG 200 HG2 -0.10 -0.01 -0.06 -0.04 1.67 1.46 3kjxB1 ARG 200 HG3 -0.17 0.04 -0.07 -0.04 1.67 1.43 3kjxB1 ARG 200 HD2 -0.24 -0.12 -0.15 -0.04 3.22 2.67 3kjxB1 ARG 200 HD3 -0.37 -0.02 -0.25 -0.04 3.22 2.55 3kjxB1 LYS 201 H 0.01 0.42 -0.22 -0.55 8.42 8.08 3kjxB1 LYS 201 HA 0.05 0.05 0.43 -0.75 4.32 4.10 3kjxB1 LYS 201 HB2 0.05 0.13 0.16 -0.04 1.87 2.17 3kjxB1 LYS 201 HB3 0.09 -0.17 -0.05 -0.04 1.79 1.61 3kjxB1 LYS 201 HG2 0.07 0.01 0.04 -0.04 1.46 1.53 3kjxB1 LYS 201 HG3 0.07 0.28 0.07 -0.04 1.46 1.83 3kjxB1 LYS 201 HD2 0.05 -0.04 0.04 -0.04 1.69 1.70 3kjxB1 LYS 201 HD3 0.09 -0.11 0.06 -0.04 1.68 1.68 3kjxB1 LYS 201 HE2 0.05 -0.08 0.01 -0.04 2.99 2.94 3kjxB1 LYS 201 HE3 0.07 0.05 0.00 -0.04 2.99 3.08 3kjxB1 ARG 202 H 0.02 0.38 -0.31 -0.55 8.46 8.00 3kjxB1 ARG 202 HA 0.04 0.24 0.50 -0.75 4.34 4.36 3kjxB1 ARG 202 HB2 -0.02 0.13 0.20 -0.04 1.90 2.17 3kjxB1 ARG 202 HB3 0.04 0.02 -0.02 -0.04 1.80 1.79 3kjxB1 ARG 202 HG2 -0.13 0.07 0.15 -0.04 1.67 1.72 3kjxB1 ARG 202 HG3 -0.04 0.04 0.11 -0.04 1.67 1.74 3kjxB1 ARG 202 HD2 -0.58 0.06 -0.05 -0.04 3.22 2.60 3kjxB1 ARG 202 HD3 -1.68 -0.08 -0.01 -0.04 3.22 1.40 3kjxB1 PHE 203 H 0.14 0.47 -0.14 -0.55 8.34 8.26 3kjxB1 PHE 203 HA -0.18 0.07 0.35 -0.75 4.62 4.11 3kjxB1 PHE 203 HB2 -0.30 0.02 0.06 -0.04 3.15 2.89 3kjxB1 PHE 203 HB3 -0.10 0.11 0.11 -0.04 3.06 3.14 3kjxB1 PHE 203 HD2 -0.87 0.02 -0.08 -0.04 7.28 6.31 3kjxB1 PHE 203 HE2 -0.09 0.01 -0.08 -0.04 7.38 7.18 3kjxB1 PHE 203 HZ 0.04 0.01 -0.07 -0.04 7.32 7.26 3kjxB1 GLU 204 H 0.06 0.37 -0.40 -0.55 8.60 8.09 3kjxB1 GLU 204 HA -0.16 0.04 0.47 -0.75 4.29 3.88 3kjxB1 GLU 204 HB2 0.04 0.13 0.21 -0.04 2.09 2.42 3kjxB1 GLU 204 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.91 3kjxB1 GLU 204 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 3kjxB1 GLU 204 HG3 0.04 -0.01 0.01 -0.04 2.34 2.34 3kjxB1 GLY 205 H 0.01 0.47 0.03 -0.55 8.43 8.40 3kjxB1 GLY 205 HA2 -0.03 -0.02 0.43 -0.51 4.01 3.89 3kjxB1 GLY 205 HA3 0.01 0.23 0.40 -0.51 4.01 4.15 3kjxB1 PHE 206 H 0.07 0.29 -0.53 -0.55 8.34 7.62 3kjxB1 PHE 206 HA -0.13 0.37 0.23 -0.75 4.62 4.33 3kjxB1 PHE 206 HB2 -0.02 0.04 0.09 -0.04 3.15 3.22 3kjxB1 PHE 206 HB3 -0.24 0.08 0.10 -0.04 3.06 2.97 3kjxB1 PHE 206 HD2 -0.26 0.16 -0.03 -0.04 7.28 7.11 3kjxB1 PHE 206 HE2 -0.11 -0.03 -0.12 -0.04 7.38 7.09 3kjxB1 PHE 206 HZ 0.06 -0.04 -0.14 -0.04 7.32 7.17 3kjxB1 THR 207 H -0.24 0.48 -0.13 -0.55 8.28 7.84 3kjxB1 THR 207 HA -0.36 0.01 0.34 -0.75 4.39 3.63 3kjxB1 THR 207 HB -0.26 0.06 0.20 -0.04 4.32 4.27 3kjxB1 THR 207 HG23 -0.18 -0.03 -0.09 -0.04 1.22 0.88 3kjxB1 GLU 208 H -0.15 0.59 -0.07 -0.55 8.60 8.42 3kjxB1 GLU 208 HA -0.10 -0.03 0.32 -0.75 4.29 3.72 3kjxB1 GLU 208 HB2 -0.08 0.10 0.14 -0.04 2.09 2.21 3kjxB1 GLU 208 HB3 -0.07 -0.01 -0.03 -0.04 1.99 1.85 3kjxB1 GLU 208 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.22 3kjxB1 GLU 208 HG3 -0.07 0.06 0.06 -0.04 2.34 2.34 3kjxB1 VAL 209 H -0.12 0.43 -0.10 -0.55 8.24 7.89 3kjxB1 VAL 209 HA -0.09 -0.05 0.30 -0.75 4.13 3.53 3kjxB1 VAL 209 HB -0.18 0.15 0.06 -0.04 2.12 2.11 3kjxB1 VAL 209 HG13 -0.10 -0.02 -0.16 -0.04 0.97 0.66 3kjxB1 VAL 209 HG23 -0.06 0.08 0.13 -0.04 0.95 1.06 3kjxB1 LEU 210 H -0.27 0.39 -0.51 -0.55 8.37 7.43 3kjxB1 LEU 210 HA -0.18 0.02 0.43 -0.75 4.35 3.86 3kjxB1 LEU 210 HB2 -0.31 0.16 0.15 -0.04 1.64 1.61 3kjxB1 LEU 210 HB3 -0.22 -0.10 -0.18 -0.04 1.64 1.10 3kjxB1 LEU 210 HG -0.76 0.37 0.03 -0.04 1.64 1.24 3kjxB1 LEU 210 HD13 -0.67 -0.06 -0.19 -0.04 0.93 -0.03 3kjxB1 LEU 210 HD23 -0.32 -0.03 -0.11 -0.04 0.89 0.39 3kjxB1 GLY 211 H -0.14 0.64 0.15 -0.55 8.43 8.54 3kjxB1 GLY 211 HA2 -0.08 0.14 0.54 -0.51 4.01 4.10 3kjxB1 GLY 211 HA3 -0.08 -0.06 0.33 -0.51 4.01 3.69 3kjxB1 LYS 212 H -0.08 0.65 -0.17 -0.55 8.42 8.26 3kjxB1 LYS 212 HA -0.04 0.04 0.57 -0.75 4.32 4.14 3kjxB1 LYS 212 HB2 -0.06 0.12 -0.00 -0.04 1.87 1.89 3kjxB1 LYS 212 HB3 -0.04 -0.06 0.08 -0.04 1.79 1.73 3kjxB1 LYS 212 HG2 -0.04 -0.05 -0.04 -0.04 1.46 1.29 3kjxB1 LYS 212 HG3 -0.06 0.13 -0.06 -0.04 1.46 1.43 3kjxB1 LYS 212 HD2 -0.04 0.01 -0.12 -0.04 1.69 1.50 3kjxB1 LYS 212 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 3kjxB1 LYS 212 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.85 3kjxB1 LYS 212 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.79 3kjxB1 ASN 213 H -0.07 0.30 -0.52 -0.55 8.53 7.69 3kjxB1 ASN 213 HA -0.04 0.11 0.80 -0.75 4.76 4.87 3kjxB1 ASN 213 HB2 -0.08 0.13 0.15 -0.04 2.88 3.04 3kjxB1 ASN 213 HB3 -0.05 -0.04 0.16 -0.04 2.79 2.82 3kjxB1 ASN 213 HD21 -0.06 -0.15 -0.03 -0.04 7.03 6.74 3kjxB1 ASN 213 HD22 -0.09 0.76 0.11 -0.04 7.74 8.48 3kjxB1 GLY 214 H -0.05 0.22 -0.50 -0.55 8.43 7.56 3kjxB1 GLY 214 HA2 -0.03 0.02 0.28 -0.51 4.01 3.77 3kjxB1 GLY 214 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.82 3kjxB1 VAL 215 H -0.06 0.76 0.04 -0.55 8.24 8.43 3kjxB1 VAL 215 HA -0.03 0.13 0.95 -0.75 4.13 4.43 3kjxB1 VAL 215 HB -0.09 0.00 0.01 -0.04 2.12 2.00 3kjxB1 VAL 215 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.93 3kjxB1 VAL 215 HG23 -0.04 0.06 -0.16 -0.04 0.95 0.77 3kjxB1 GLU 216 H -0.01 0.20 0.18 -0.55 8.60 8.42 3kjxB1 GLU 216 HA -0.05 0.16 0.65 -0.75 4.29 4.30 3kjxB1 GLU 216 HB2 0.00 -0.01 -0.10 -0.04 2.09 1.94 3kjxB1 GLU 216 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 3kjxB1 GLU 216 HG2 -0.04 0.05 -0.02 -0.04 2.34 2.29 3kjxB1 GLU 216 HG3 -0.03 0.01 -0.60 -0.04 2.34 1.68 3kjxB1 ILE 217 H 0.04 0.13 0.05 -0.55 8.25 7.92 3kjxB1 ILE 217 HA 0.13 0.08 0.51 -0.75 4.18 4.15 3kjxB1 ILE 217 HB 0.17 -0.03 0.00 -0.04 1.89 1.98 3kjxB1 ILE 217 HG12 0.08 -0.05 0.02 -0.04 1.49 1.50 3kjxB1 ILE 217 HG13 0.33 -0.01 -0.08 -0.04 1.21 1.41 3kjxB1 ILE 217 HG23 0.28 -0.03 -0.27 -0.04 0.93 0.88 3kjxB1 ILE 217 HD13 0.27 0.00 -0.23 -0.04 0.88 0.88 3kjxB1 GLU 218 H 0.10 0.28 0.28 -0.55 8.60 8.72 3kjxB1 GLU 218 HA 0.05 0.03 0.43 -0.75 4.29 4.04 3kjxB1 GLU 218 HB2 0.07 -0.08 0.13 -0.04 2.09 2.17 3kjxB1 GLU 218 HB3 0.08 0.03 0.04 -0.04 1.99 2.10 3kjxB1 GLU 218 HG2 0.05 0.00 -0.11 -0.04 2.34 2.24 3kjxB1 GLU 218 HG3 0.04 -0.03 0.04 -0.04 2.34 2.36 3kjxB1 ASP 219 H 0.11 0.29 0.09 -0.55 8.40 8.33 3kjxB1 ASP 219 HA 0.06 0.19 0.90 -0.75 4.63 5.02 3kjxB1 ASP 219 HB2 0.06 -0.02 -0.09 -0.04 2.71 2.62 3kjxB1 ASP 219 HB3 0.06 -0.01 -0.02 -0.04 2.70 2.68 3kjxB1 ARG 220 H 0.06 0.26 0.13 -0.55 8.46 8.35 3kjxB1 ARG 220 HA 0.18 0.22 0.92 -0.75 4.34 4.91 3kjxB1 ARG 220 HB2 0.26 0.01 -0.19 -0.04 1.90 1.94 3kjxB1 ARG 220 HB3 0.09 -0.01 -0.02 -0.04 1.80 1.81 3kjxB1 ARG 220 HG2 -0.10 -0.06 -0.37 -0.04 1.67 1.11 3kjxB1 ARG 220 HG3 0.38 0.07 -0.10 -0.04 1.67 1.98 3kjxB1 ARG 220 HD2 -0.19 -0.04 -0.11 -0.04 3.22 2.84 3kjxB1 ARG 220 HD3 0.41 0.00 -0.09 -0.04 3.22 3.50 3kjxB1 GLU 221 H 0.14 0.74 0.26 -0.55 8.60 9.19 3kjxB1 GLU 221 HA 0.05 0.05 0.87 -0.75 4.29 4.50 3kjxB1 GLU 221 HB2 0.02 -0.00 -0.14 -0.04 2.09 1.93 3kjxB1 GLU 221 HB3 0.01 0.05 0.03 -0.04 1.99 2.03 3kjxB1 GLU 221 HG2 0.06 0.05 -0.31 -0.04 2.34 2.10 3kjxB1 GLU 221 HG3 0.05 -0.04 0.07 -0.04 2.34 2.38 3kjxB1 PHE 222 H 0.16 0.10 0.16 -0.55 8.34 8.21 3kjxB1 PHE 222 HA -0.05 0.25 0.78 -0.75 4.62 4.85 3kjxB1 PHE 222 HB2 -0.05 -0.03 0.06 -0.04 3.15 3.09 3kjxB1 PHE 222 HB3 -0.07 -0.04 -0.09 -0.04 3.06 2.82 3kjxB1 PHE 222 HD2 -0.07 0.02 -0.35 -0.04 7.28 6.84 3kjxB1 PHE 222 HE2 -0.42 0.00 -0.13 -0.04 7.38 6.79 3kjxB1 PHE 222 HZ -1.88 -0.00 -0.09 -0.04 7.32 5.30 3kjxB1 TYR 223 H 0.05 0.29 0.07 -0.55 8.29 8.16 3kjxB1 TYR 223 HA -0.00 0.13 0.94 -0.75 4.56 4.87 3kjxB1 TYR 223 HB2 -0.04 0.18 -0.07 -0.04 3.06 3.09 3kjxB1 TYR 223 HB3 -0.07 -0.02 0.24 -0.04 2.98 3.09 3kjxB1 TYR 223 HD2 -0.03 0.11 -0.05 -0.04 7.15 7.13 3kjxB1 TYR 223 HE2 -0.02 0.04 -0.01 -0.04 6.85 6.82 3kjxB1 SER 224 H -0.52 0.19 0.16 -0.55 8.46 7.75 3kjxB1 SER 224 HA -0.22 0.07 0.64 -0.75 4.49 4.22 3kjxB1 SER 224 HB2 -0.16 0.05 0.09 -0.04 3.95 3.89 3kjxB1 SER 224 HB3 -0.32 0.00 0.13 -0.04 3.93 3.70 3kjxB1 GLY 225 H -1.78 0.03 -0.05 -0.55 8.43 6.09 3kjxB1 GLY 225 HA2 -0.20 0.13 0.48 -0.51 4.01 3.92 3kjxB1 GLY 225 HA3 -0.25 0.04 0.35 -0.51 4.01 3.64 3kjxB1 GLY 226 H 0.09 0.10 0.12 -0.55 8.43 8.19 3kjxB1 GLY 226 HA2 0.04 0.08 0.50 -0.51 4.01 4.13 3kjxB1 GLY 226 HA3 0.07 0.05 0.32 -0.51 4.01 3.94 3kjxB1 SER 227 H 0.06 0.05 0.10 -0.55 8.46 8.13 3kjxB1 SER 227 HA 0.02 0.09 0.42 -0.75 4.49 4.26 3kjxB1 SER 227 HB2 0.03 0.03 0.02 -0.04 3.95 3.98 3kjxB1 SER 227 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98 3kjxB1 ALA 228 H -0.03 0.29 0.18 -0.55 8.40 8.29 3kjxB1 ALA 228 HA -0.01 0.13 0.52 -0.75 4.34 4.23 3kjxB1 ALA 228 HB3 -0.02 0.04 -0.01 -0.04 1.41 1.38 3kjxB1 LEU 229 H -0.03 0.25 0.13 -0.55 8.37 8.17 3kjxB1 LEU 229 HA -0.07 0.06 0.42 -0.75 4.35 4.01 3kjxB1 LEU 229 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 3kjxB1 LEU 229 HB3 -0.04 0.03 0.04 -0.04 1.64 1.63 3kjxB1 LEU 229 HG -0.05 0.01 -0.06 -0.04 1.64 1.49 3kjxB1 LEU 229 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.69 3kjxB1 LEU 229 HD23 -0.03 0.03 -0.08 -0.04 0.89 0.77 3kjxB1 ALA 230 H -0.04 0.06 -0.15 -0.55 8.40 7.72 3kjxB1 ALA 230 HA -0.06 0.16 0.44 -0.75 4.34 4.12 3kjxB1 ALA 230 HB3 -0.05 0.02 0.03 -0.04 1.41 1.38 3kjxB1 LYS 231 H -0.08 -0.01 -0.27 -0.55 8.42 7.50 3kjxB1 LYS 231 HA -0.17 0.06 0.38 -0.75 4.32 3.84 3kjxB1 LYS 231 HB2 -0.14 -0.06 0.06 -0.04 1.87 1.70 3kjxB1 LYS 231 HB3 -0.12 0.03 0.11 -0.04 1.79 1.76 3kjxB1 LYS 231 HG2 -0.48 0.01 -0.05 -0.04 1.46 0.90 3kjxB1 LYS 231 HG3 -0.34 0.09 -0.16 -0.04 1.46 1.01 3kjxB1 LYS 231 HD2 -0.32 0.00 0.07 -0.04 1.69 1.41 3kjxB1 LYS 231 HD3 -0.44 -0.05 -0.00 -0.04 1.68 1.15 3kjxB1 LYS 231 HE2 -2.64 -0.09 -0.02 -0.04 2.99 0.20 3kjxB1 LYS 231 HE3 -0.70 0.10 -0.04 -0.04 2.99 2.31 3kjxB1 GLY 232 H -0.10 0.37 -0.15 -0.55 8.43 8.01 3kjxB1 GLY 232 HA2 -0.04 0.06 0.39 -0.51 4.01 3.91 3kjxB1 GLY 232 HA3 -0.11 0.07 0.42 -0.51 4.01 3.88 3kjxB1 ARG 233 H -0.09 0.15 -0.42 -0.55 8.46 7.54 3kjxB1 ARG 233 HA -0.09 0.08 0.14 -0.75 4.34 3.71 3kjxB1 ARG 233 HB2 -0.06 -0.02 0.09 -0.04 1.90 1.87 3kjxB1 ARG 233 HB3 -0.10 0.08 0.15 -0.04 1.80 1.89 3kjxB1 ARG 233 HG2 -0.23 0.02 -0.19 -0.04 1.67 1.23 3kjxB1 ARG 233 HG3 -0.01 0.04 -0.02 -0.04 1.67 1.64 3kjxB1 ARG 233 HD2 -0.03 -0.07 -0.03 -0.04 3.22 3.06 3kjxB1 ARG 233 HD3 -0.07 -0.03 -0.06 -0.04 3.22 3.03 3kjxB1 GLU 234 H -0.13 0.47 -0.07 -0.55 8.60 8.33 3kjxB1 GLU 234 HA -0.18 0.00 0.23 -0.75 4.29 3.58 3kjxB1 GLU 234 HB2 -0.12 -0.06 0.07 -0.04 2.09 1.94 3kjxB1 GLU 234 HB3 -0.15 0.09 0.12 -0.04 1.99 2.01 3kjxB1 GLU 234 HG2 -0.11 0.02 0.07 -0.04 2.34 2.28 3kjxB1 GLU 234 HG3 -0.10 -0.03 0.04 -0.04 2.34 2.21 3kjxB1 THR 236 HA 0.01 -0.09 0.29 -0.75 4.39 3.84 3kjxB1 THR 236 HB 0.01 0.06 0.05 -0.04 4.32 4.41 3kjxB1 THR 236 HG23 0.23 -0.01 -0.12 -0.04 1.22 1.27 3kjxB1 GLN 237 H -0.30 0.54 -0.80 -0.55 8.47 7.37 3kjxB1 GLN 237 HA -0.04 0.03 0.43 -0.75 4.36 4.02 3kjxB1 GLN 237 HB2 -1.10 -0.01 0.06 -0.04 2.15 1.06 3kjxB1 GLN 237 HB3 -0.33 0.09 0.12 -0.04 2.02 1.87 3kjxB1 GLN 237 HG2 -0.09 -0.05 -0.18 -0.04 2.40 2.04 3kjxB1 GLN 237 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 3kjxB1 GLN 237 HE21 0.07 -0.06 -0.04 -0.04 6.97 6.90 3kjxB1 GLN 237 HE22 0.15 0.02 -0.03 -0.04 7.69 7.80 3kjxB1 ALA 238 H -0.09 0.52 0.12 -0.55 8.40 8.39 3kjxB1 ALA 238 HA -0.03 0.05 0.41 -0.75 4.34 4.02 3kjxB1 ALA 238 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.35 3kjxB1 LEU 240 HA 0.05 -0.01 -0.00 -0.75 4.35 3.63 3kjxB1 LEU 240 HB2 0.14 0.04 -0.02 -0.04 1.64 1.76 3kjxB1 LEU 240 HB3 0.08 -0.02 0.01 -0.04 1.64 1.66 3kjxB1 LEU 240 HG 0.11 0.16 0.03 -0.04 1.64 1.89 3kjxB1 LEU 240 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 3kjxB1 LEU 240 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 3kjxB1 GLU 241 H 0.04 0.29 -1.15 -0.55 8.60 7.23 3kjxB1 GLU 241 HA 0.04 0.07 0.61 -0.75 4.29 4.25 3kjxB1 GLU 241 HB2 0.03 0.12 0.07 -0.04 2.09 2.27 3kjxB1 GLU 241 HB3 0.01 0.01 0.02 -0.04 1.99 2.00 3kjxB1 GLU 241 HG2 0.01 -0.03 -0.11 -0.04 2.34 2.17 3kjxB1 GLU 241 HG3 0.02 -0.04 0.06 -0.04 2.34 2.35 3kjxB1 ARG 242 H 0.02 0.16 0.25 -0.55 8.46 8.35 3kjxB1 ARG 242 HA 0.02 0.07 0.64 -0.75 4.34 4.31 3kjxB1 ARG 242 HB2 0.01 0.17 0.16 -0.04 1.90 2.20 3kjxB1 ARG 242 HB3 0.02 -0.02 0.12 -0.04 1.80 1.88 3kjxB1 ARG 242 HG2 0.02 -0.02 -0.09 -0.04 1.67 1.54 3kjxB1 ARG 242 HG3 0.01 -0.06 0.06 -0.04 1.67 1.64 3kjxB1 ARG 242 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.11 3kjxB1 ARG 242 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 3kjxB1 SER 243 H 0.03 0.13 -0.17 -0.55 8.46 7.90 3kjxB1 SER 243 HA 0.03 0.18 0.71 -0.75 4.49 4.66 3kjxB1 SER 243 HB2 0.04 0.01 0.09 -0.04 3.95 4.05 3kjxB1 SER 243 HB3 0.04 -0.05 0.08 -0.04 3.93 3.96 3kjxB1 PRO 244 HA 0.04 0.11 0.45 -0.51 4.44 4.54 3kjxB1 PRO 244 HB2 0.03 -0.05 0.10 -0.04 2.28 2.31 3kjxB1 PRO 244 HB3 0.03 0.29 0.18 -0.04 2.02 2.48 3kjxB1 PRO 244 HG2 0.03 -0.04 -0.07 -0.04 2.03 1.91 3kjxB1 PRO 244 HG3 0.02 0.01 -0.02 -0.04 2.03 2.00 3kjxB1 PRO 244 HD2 0.03 0.12 -0.15 -0.04 3.68 3.63 3kjxB1 PRO 244 HD3 0.03 0.20 -0.54 -0.04 3.65 3.30 3kjxB1 ASP 245 H 0.04 0.01 -0.68 -0.55 8.40 7.23 3kjxB1 ASP 245 HA 0.04 0.26 0.90 -0.75 4.63 5.07 3kjxB1 ASP 245 HB2 0.04 -0.04 -0.01 -0.04 2.71 2.66 3kjxB1 ASP 245 HB3 0.04 0.01 0.12 -0.04 2.70 2.82 3kjxB1 LEU 246 H 0.06 0.25 -0.03 -0.55 8.37 8.10 3kjxB1 LEU 246 HA 0.09 0.08 0.49 -0.75 4.35 4.26 3kjxB1 LEU 246 HB2 0.06 0.02 0.04 -0.04 1.64 1.72 3kjxB1 LEU 246 HB3 0.09 -0.05 0.11 -0.04 1.64 1.76 3kjxB1 LEU 246 HG 0.06 0.18 0.15 -0.04 1.64 1.99 3kjxB1 LEU 246 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 3kjxB1 LEU 246 HD23 0.09 -0.03 -0.10 -0.04 0.89 0.81 3kjxB1 ASP 247 H 0.17 0.24 0.37 -0.55 8.40 8.64 3kjxB1 ASP 247 HA 0.17 0.35 1.08 -0.75 4.63 5.46 3kjxB1 ASP 247 HB2 0.30 -0.00 0.23 -0.04 2.71 3.19 3kjxB1 ASP 247 HB3 0.15 0.08 0.08 -0.04 2.70 2.98 3kjxB1 PHE 248 H 0.20 0.15 0.23 -0.55 8.34 8.37 3kjxB1 PHE 248 HA -0.07 0.40 0.68 -0.75 4.62 4.87 3kjxB1 PHE 248 HB2 -0.32 0.07 -0.23 -0.04 3.15 2.62 3kjxB1 PHE 248 HB3 -0.01 -0.13 -0.08 -0.04 3.06 2.80 3kjxB1 PHE 248 HD2 -0.76 -0.01 -0.23 -0.04 7.28 6.24 3kjxB1 PHE 248 HE2 -0.06 -0.01 -0.16 -0.04 7.38 7.11 3kjxB1 PHE 248 HZ 0.02 -0.03 -0.35 -0.04 7.32 6.92 3kjxB1 LEU 249 H -0.77 0.55 0.30 -0.55 8.37 7.90 3kjxB1 LEU 249 HA -0.05 0.20 1.05 -0.75 4.35 4.80 3kjxB1 LEU 249 HB2 -0.15 -0.05 0.14 -0.04 1.64 1.54 3kjxB1 LEU 249 HB3 -0.41 0.01 -0.02 -0.04 1.64 1.18 3kjxB1 LEU 249 HG -0.07 -0.02 -0.31 -0.04 1.64 1.20 3kjxB1 LEU 249 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 3kjxB1 LEU 249 HD23 -0.03 0.04 -0.07 -0.04 0.89 0.80 3kjxB1 TYR 250 H 0.13 0.78 0.35 -0.55 8.29 9.00 3kjxB1 TYR 250 HA 0.08 0.13 0.99 -0.75 4.56 5.01 3kjxB1 TYR 250 HB2 0.28 -0.01 -0.05 -0.04 3.06 3.24 3kjxB1 TYR 250 HB3 0.04 -0.01 0.11 -0.04 2.98 3.08 3kjxB1 TYR 250 HD2 -0.35 -0.04 -0.12 -0.04 7.15 6.59 3kjxB1 TYR 250 HE2 -0.09 0.01 -0.19 -0.04 6.85 6.54 3kjxB1 TYR 251 H -0.06 0.68 0.35 -0.55 8.29 8.71 3kjxB1 TYR 251 HA -0.52 0.18 0.94 -0.75 4.56 4.41 3kjxB1 TYR 251 HB2 -0.18 0.02 0.17 -0.04 3.06 3.04 3kjxB1 TYR 251 HB3 -0.22 -0.12 0.07 -0.04 2.98 2.67 3kjxB1 TYR 251 HD2 -0.15 0.10 -0.06 -0.04 7.15 7.00 3kjxB1 TYR 251 HE2 -0.12 0.10 -0.06 -0.04 6.85 6.73 3kjxB1 SER 252 H -0.39 0.22 0.23 -0.55 8.46 7.98 3kjxB1 SER 252 HA -0.17 0.12 0.40 -0.75 4.49 4.09 3kjxB1 SER 252 HB2 -0.27 0.11 0.24 -0.04 3.95 3.98 3kjxB1 SER 252 HB3 -0.17 -0.06 0.22 -0.04 3.93 3.89 3kjxB1 ASN 253 H -0.05 0.21 -0.05 -0.55 8.53 8.10 3kjxB1 ASN 253 HA 0.12 0.23 0.69 -0.75 4.76 5.05 3kjxB1 ASN 253 HB2 0.04 -0.06 0.18 -0.04 2.88 3.00 3kjxB1 ASN 253 HB3 0.06 0.08 -0.09 -0.04 2.79 2.80 3kjxB1 ASN 253 HD21 -0.04 0.12 0.02 -0.04 7.03 7.09 3kjxB1 ASN 253 HD22 -0.04 -0.18 -0.39 -0.04 7.74 7.09 3kjxB1 ASP 254 H -0.01 0.38 0.26 -0.55 8.40 8.47 3kjxB1 ASP 254 HA -0.08 0.16 0.37 -0.75 4.63 4.33 3kjxB1 ASP 254 HB2 -0.06 -0.02 0.17 -0.04 2.71 2.76 3kjxB1 ASP 254 HB3 -0.07 0.06 0.12 -0.04 2.70 2.77 3kjxB1 ILE 256 HA -0.13 -0.03 0.34 -0.75 4.18 3.61 3kjxB1 ILE 256 HB -0.04 0.13 0.02 -0.04 1.89 1.96 3kjxB1 ILE 256 HG12 -0.06 -0.08 0.04 -0.04 1.49 1.35 3kjxB1 ILE 256 HG13 0.07 0.14 -0.18 -0.04 1.21 1.20 3kjxB1 ILE 256 HG23 -0.05 -0.01 0.05 -0.04 0.93 0.88 3kjxB1 ILE 256 HD13 -0.05 -0.03 0.01 -0.04 0.88 0.77 3kjxB1 ALA 257 H -0.31 0.28 -1.08 -0.55 8.40 6.75 3kjxB1 ALA 257 HA -2.11 0.12 0.37 -0.75 4.34 1.96 3kjxB1 ALA 257 HB3 -0.31 0.02 0.00 -0.04 1.41 1.09 3kjxB1 ALA 258 H -0.22 0.76 0.25 -0.55 8.40 8.64 3kjxB1 ALA 258 HA -0.13 0.05 0.37 -0.75 4.34 3.87 3kjxB1 ALA 258 HB3 -0.09 -0.02 0.02 -0.04 1.41 1.28 3kjxB1 GLY 259 H -0.18 0.09 -0.41 -0.55 8.43 7.39 3kjxB1 GLY 259 HA2 -0.06 -0.01 0.43 -0.51 4.01 3.86 3kjxB1 GLY 259 HA3 -0.10 0.22 0.35 -0.51 4.01 3.97 3kjxB1 GLY 260 H -0.26 0.49 -0.13 -0.55 8.43 7.98 3kjxB1 GLY 260 HA2 0.08 0.10 0.30 -0.51 4.01 3.98 3kjxB1 GLY 260 HA3 -0.01 0.08 0.25 -0.51 4.01 3.83 3kjxB1 LEU 261 H -0.16 0.75 -0.14 -0.55 8.37 8.27 3kjxB1 LEU 261 HA -0.02 0.02 0.28 -0.75 4.35 3.87 3kjxB1 LEU 261 HB2 -0.09 0.00 -0.00 -0.04 1.64 1.51 3kjxB1 LEU 261 HB3 -0.08 0.06 0.14 -0.04 1.64 1.72 3kjxB1 LEU 261 HG -0.03 0.00 -0.35 -0.04 1.64 1.23 3kjxB1 LEU 261 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3kjxB1 LEU 261 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.70 3kjxB1 LEU 262 H -0.03 0.57 -0.08 -0.55 8.37 8.28 3kjxB1 LEU 262 HA -0.01 -0.03 0.37 -0.75 4.35 3.92 3kjxB1 LEU 262 HB2 0.00 0.11 0.13 -0.04 1.64 1.85 3kjxB1 LEU 262 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 3kjxB1 LEU 262 HG -0.03 0.13 0.11 -0.04 1.64 1.81 3kjxB1 LEU 262 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 3kjxB1 LEU 262 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.86 3kjxB1 TYR 263 H 0.12 0.52 -0.31 -0.55 8.29 8.07 3kjxB1 TYR 263 HA -0.02 -0.05 0.39 -0.75 4.56 4.13 3kjxB1 TYR 263 HB2 -0.03 -0.07 0.09 -0.04 3.06 3.02 3kjxB1 TYR 263 HB3 -0.02 0.25 0.19 -0.04 2.98 3.36 3kjxB1 TYR 263 HD2 -0.00 -0.01 -0.06 -0.04 7.15 7.03 3kjxB1 TYR 263 HE2 -0.00 0.02 -0.12 -0.04 6.85 6.71 3kjxB1 LEU 264 H 0.01 0.63 -0.04 -0.55 8.37 8.42 3kjxB1 LEU 264 HA -0.35 0.03 0.36 -0.75 4.35 3.63 3kjxB1 LEU 264 HB2 -0.03 0.13 0.11 -0.04 1.64 1.82 3kjxB1 LEU 264 HB3 -0.06 -0.04 -0.14 -0.04 1.64 1.36 3kjxB1 LEU 264 HG -0.03 -0.01 -0.08 -0.04 1.64 1.48 3kjxB1 LEU 264 HD13 0.12 0.06 -0.08 -0.04 0.93 0.99 3kjxB1 LEU 264 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.68 3kjxB1 LEU 265 H -0.06 0.56 -0.11 -0.55 8.37 8.22 3kjxB1 LEU 265 HA -0.05 0.10 0.42 -0.75 4.35 4.07 3kjxB1 LEU 265 HB2 -0.03 0.09 0.08 -0.04 1.64 1.73 3kjxB1 LEU 265 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.56 3kjxB1 LEU 265 HG -0.02 0.06 -0.00 -0.04 1.64 1.63 3kjxB1 LEU 265 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 3kjxB1 LEU 265 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 3kjxB1 GLU 266 H -0.10 0.40 -0.51 -0.55 8.60 7.85 3kjxB1 GLU 266 HA -0.04 -0.01 0.55 -0.75 4.29 4.04 3kjxB1 GLU 266 HB2 -0.01 0.04 0.13 -0.04 2.09 2.22 3kjxB1 GLU 266 HB3 -0.08 0.28 0.22 -0.04 1.99 2.36 3kjxB1 GLU 266 HG2 -0.02 -0.01 -0.06 -0.04 2.34 2.21 3kjxB1 GLU 266 HG3 -0.00 -0.08 0.06 -0.04 2.34 2.28 3kjxB1 GLN 267 H -0.24 0.42 -0.12 -0.55 8.47 7.98 3kjxB1 GLN 267 HA -0.12 0.02 0.51 -0.75 4.36 4.02 3kjxB1 GLN 267 HB2 -0.30 0.08 0.13 -0.04 2.15 2.02 3kjxB1 GLN 267 HB3 -0.18 -0.06 0.15 -0.04 2.02 1.90 3kjxB1 GLN 267 HG2 -0.84 0.25 0.01 -0.04 2.40 1.78 3kjxB1 GLN 267 HG3 -0.83 -0.02 -0.05 -0.04 2.39 1.44 3kjxB1 GLN 267 HE21 0.04 -0.07 -0.07 -0.04 6.97 6.83 3kjxB1 GLN 267 HE22 -0.09 0.02 -0.14 -0.04 7.69 7.44 3kjxB1 GLY 268 H -0.08 0.20 -1.07 -0.55 8.43 6.93 3kjxB1 GLY 268 HA2 -0.04 0.05 0.24 -0.51 4.01 3.76 3kjxB1 GLY 268 HA3 -0.04 -0.05 0.28 -0.51 4.01 3.70 3kjxB1 ILE 269 H -0.07 0.38 -0.26 -0.55 8.25 7.75 3kjxB1 ILE 269 HA -0.02 0.13 0.75 -0.75 4.18 4.28 3kjxB1 ILE 269 HB -0.02 -0.05 0.06 -0.04 1.89 1.84 3kjxB1 ILE 269 HG12 -0.07 0.10 -0.16 -0.04 1.49 1.31 3kjxB1 ILE 269 HG13 -0.02 -0.06 -0.60 -0.04 1.21 0.49 3kjxB1 ILE 269 HG23 -0.07 0.03 -0.10 -0.04 0.93 0.74 3kjxB1 ILE 269 HD13 -0.03 0.01 -0.12 -0.04 0.88 0.69 3kjxB1 ASP 270 H 0.00 0.12 0.16 -0.55 8.40 8.14 3kjxB1 ASP 270 HA 0.00 0.22 0.85 -0.75 4.63 4.94 3kjxB1 ASP 270 HB2 0.01 0.10 0.05 -0.04 2.71 2.82 3kjxB1 ASP 270 HB3 0.02 -0.11 0.12 -0.04 2.70 2.69 3kjxB1 ILE 271 H 0.02 0.28 0.18 -0.55 8.25 8.18 3kjxB1 ILE 271 HA 0.06 0.40 0.85 -0.75 4.18 4.73 3kjxB1 ILE 271 HB 0.02 -0.10 0.12 -0.04 1.89 1.89 3kjxB1 ILE 271 HG12 0.00 -0.00 -0.21 -0.04 1.49 1.24 3kjxB1 ILE 271 HG13 -0.01 -0.03 -0.09 -0.04 1.21 1.05 3kjxB1 ILE 271 HG23 0.02 0.07 0.11 -0.04 0.93 1.10 3kjxB1 ILE 271 HD13 -0.00 0.05 -0.28 -0.04 0.88 0.61 3kjxB1 PRO 272 HA 0.13 0.31 -0.08 -0.51 4.44 4.29 3kjxB1 PRO 272 HB2 0.34 0.24 -0.15 -0.04 2.28 2.67 3kjxB1 PRO 272 HB3 0.22 -0.07 -0.56 -0.04 2.02 1.56 3kjxB1 PRO 272 HG2 0.11 0.08 -0.29 -0.04 2.03 1.89 3kjxB1 PRO 272 HG3 0.14 -0.11 -0.36 -0.04 2.03 1.66 3kjxB1 PRO 272 HD2 0.07 0.10 0.26 -0.04 3.68 4.07 3kjxB1 PRO 272 HD3 0.09 -0.12 -0.08 -0.04 3.65 3.50 3kjxB1 GLY 273 H 0.06 -0.07 -0.61 -0.55 8.43 7.27 3kjxB1 GLY 273 HA2 0.05 0.04 0.25 -0.51 4.01 3.84 3kjxB1 GLY 273 HA3 0.04 -0.08 0.16 -0.51 4.01 3.62 3kjxB1 GLN 274 H 0.05 0.32 0.08 -0.55 8.47 8.37 3kjxB1 GLN 274 HA 0.05 0.10 0.65 -0.75 4.36 4.41 3kjxB1 GLN 274 HB2 0.03 -0.15 0.15 -0.04 2.15 2.13 3kjxB1 GLN 274 HB3 0.03 0.03 0.14 -0.04 2.02 2.19 3kjxB1 GLN 274 HG2 0.05 0.14 -0.07 -0.04 2.40 2.48 3kjxB1 GLN 274 HG3 0.03 -0.04 0.09 -0.04 2.39 2.44 3kjxB1 GLN 274 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 3kjxB1 GLN 274 HE22 0.03 0.14 -0.01 -0.04 7.69 7.81 3kjxB1 ILE 275 H 0.08 0.24 -0.03 -0.55 8.25 7.99 3kjxB1 ILE 275 HA 0.21 0.35 0.66 -0.75 4.18 4.65 3kjxB1 ILE 275 HB 0.08 0.23 -0.20 -0.04 1.89 1.96 3kjxB1 ILE 275 HG12 -0.05 -0.01 -0.56 -0.04 1.49 0.82 3kjxB1 ILE 275 HG13 0.02 0.00 -0.73 -0.04 1.21 0.47 3kjxB1 ILE 275 HG23 0.03 -0.06 -0.17 -0.04 0.93 0.69 3kjxB1 ILE 275 HD13 0.01 -0.02 -0.30 -0.04 0.88 0.52 3kjxB1 GLY 276 H 0.20 0.58 0.29 -0.55 8.43 8.96 3kjxB1 GLY 276 HA2 0.02 -0.05 0.89 -0.51 4.01 4.36 3kjxB1 GLY 276 HA3 0.08 0.11 0.44 -0.51 4.01 4.13 3kjxB1 LEU 277 H -0.18 0.57 0.39 -0.55 8.37 8.60 3kjxB1 LEU 277 HA -1.25 0.12 0.71 -0.75 4.35 3.17 3kjxB1 LEU 277 HB2 0.02 -0.05 0.02 -0.04 1.64 1.59 3kjxB1 LEU 277 HB3 -0.16 0.06 0.11 -0.04 1.64 1.62 3kjxB1 LEU 277 HG -0.10 0.03 -0.44 -0.04 1.64 1.09 3kjxB1 LEU 277 HD13 -0.03 -0.02 -0.00 -0.04 0.93 0.83 3kjxB1 LEU 277 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.70 3kjxB1 ALA 278 H 0.04 0.55 0.41 -0.55 8.40 8.86 3kjxB1 ALA 278 HA 0.15 0.22 0.71 -0.75 4.34 4.67 3kjxB1 ALA 278 HB3 0.44 0.00 -0.13 -0.04 1.41 1.68 3kjxB1 GLY 279 H 0.17 0.52 0.22 -0.55 8.43 8.80 3kjxB1 GLY 279 HA2 0.06 0.31 0.75 -0.51 4.01 4.61 3kjxB1 GLY 279 HA3 0.06 -0.14 0.18 -0.51 4.01 3.60 3kjxB1 PHE 280 H 0.10 0.08 -0.04 -0.55 8.34 7.93 3kjxB1 PHE 280 HA 0.05 0.11 0.69 -0.75 4.62 4.72 3kjxB1 PHE 280 HB2 0.09 0.20 -0.27 -0.04 3.15 3.13 3kjxB1 PHE 280 HB3 0.01 0.16 -0.05 -0.04 3.06 3.13 3kjxB1 PHE 280 HD2 0.07 0.05 -0.06 -0.04 7.28 7.30 3kjxB1 PHE 280 HE2 0.06 0.03 -0.05 -0.04 7.38 7.38 3kjxB1 PHE 280 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 3kjxB1 ASN 281 H -1.07 0.33 0.03 -0.55 8.53 7.29 3kjxB1 ASN 281 HA -0.69 0.03 0.36 -0.75 4.76 3.70 3kjxB1 ASN 281 HB2 -0.12 0.14 0.75 -0.04 2.88 3.61 3kjxB1 ASN 281 HB3 -0.15 -0.04 0.05 -0.04 2.79 2.60 3kjxB1 ASN 281 HD21 0.12 0.02 0.03 -0.04 7.03 7.17 3kjxB1 ASN 281 HD22 0.03 -0.12 0.16 -0.04 7.74 7.77 3kjxB1 ASN 282 H -0.16 0.11 -0.23 -0.55 8.53 7.71 3kjxB1 ASN 282 HA -0.09 0.11 0.27 -0.75 4.76 4.30 3kjxB1 ASN 282 HB2 -0.12 0.11 -0.12 -0.04 2.88 2.71 3kjxB1 ASN 282 HB3 -0.14 0.04 0.29 -0.04 2.79 2.94 3kjxB1 ASN 282 HD21 -0.05 0.03 -0.00 -0.04 7.03 6.97 3kjxB1 ASN 282 HD22 -0.07 -0.09 0.09 -0.04 7.74 7.63 3kjxB1 VAL 283 H -0.08 0.01 0.01 -0.55 8.24 7.63 3kjxB1 VAL 283 HA -0.07 0.18 0.57 -0.75 4.13 4.07 3kjxB1 VAL 283 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 3kjxB1 VAL 283 HG13 -0.06 0.01 -0.02 -0.04 0.97 0.86 3kjxB1 VAL 283 HG23 -0.05 -0.04 0.02 -0.04 0.95 0.83 3kjxB1 GLU 284 H -0.04 0.17 0.17 -0.55 8.60 8.35 3kjxB1 GLU 284 HA -0.03 0.15 0.34 -0.75 4.29 4.00 3kjxB1 GLU 284 HB2 -0.02 -0.02 0.16 -0.04 2.09 2.17 3kjxB1 GLU 284 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 3kjxB1 GLU 284 HG2 -0.02 0.02 0.09 -0.04 2.34 2.39 3kjxB1 GLU 284 HG3 -0.02 0.02 0.05 -0.04 2.34 2.34 3kjxB1 LEU 285 H -0.03 0.01 -0.32 -0.55 8.37 7.48 3kjxB1 LEU 285 HA -0.02 0.10 0.30 -0.75 4.35 3.98 3kjxB1 LEU 285 HB2 -0.03 0.00 0.05 -0.04 1.64 1.62 3kjxB1 LEU 285 HB3 -0.04 -0.07 -0.02 -0.04 1.64 1.48 3kjxB1 LEU 285 HG -0.02 0.05 -0.00 -0.04 1.64 1.62 3kjxB1 LEU 285 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 3kjxB1 LEU 285 HD23 -0.04 0.01 -0.29 -0.04 0.89 0.53 3kjxB1 LEU 286 H -0.04 0.26 -0.33 -0.55 8.37 7.72 3kjxB1 LEU 286 HA -0.03 0.01 0.38 -0.75 4.35 3.95 3kjxB1 LEU 286 HB2 -0.04 0.24 0.08 -0.04 1.64 1.88 3kjxB1 LEU 286 HB3 -0.03 0.10 -0.11 -0.04 1.64 1.56 3kjxB1 LEU 286 HG -0.03 0.04 0.05 -0.04 1.64 1.66 3kjxB1 LEU 286 HD13 -0.06 -0.04 0.02 -0.04 0.93 0.81 3kjxB1 LEU 286 HD23 -0.04 -0.03 -0.04 -0.04 0.89 0.74 3kjxB1 GLN 287 H -0.02 0.46 -0.35 -0.55 8.47 8.01 3kjxB1 GLN 287 HA -0.01 0.05 0.37 -0.75 4.36 4.02 3kjxB1 GLN 287 HB2 -0.02 0.03 0.16 -0.04 2.15 2.28 3kjxB1 GLN 287 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 3kjxB1 GLN 287 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 3kjxB1 GLN 287 HG3 -0.01 0.01 0.05 -0.04 2.39 2.40 3kjxB1 GLN 287 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 3kjxB1 GLN 287 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 3kjxB1 GLY 288 H -0.02 0.49 -0.34 -0.55 8.43 8.01 3kjxB1 GLY 288 HA2 -0.01 0.14 0.69 -0.51 4.01 4.31 3kjxB1 GLY 288 HA3 -0.01 -0.09 0.29 -0.51 4.01 3.68 3kjxB1 LEU 289 H -0.02 0.38 -0.22 -0.55 8.37 7.97 3kjxB1 LEU 289 HA -0.02 0.11 0.71 -0.75 4.35 4.40 3kjxB1 LEU 289 HB2 -0.02 0.21 0.18 -0.04 1.64 1.97 3kjxB1 LEU 289 HB3 -0.02 -0.08 0.13 -0.04 1.64 1.63 3kjxB1 LEU 289 HG -0.03 0.06 -0.02 -0.04 1.64 1.61 3kjxB1 LEU 289 HD13 -0.05 -0.04 0.01 -0.04 0.93 0.81 3kjxB1 LEU 289 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 3kjxB1 PRO 290 HA -0.01 0.08 0.42 -0.51 4.44 4.42 3kjxB1 PRO 290 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 3kjxB1 PRO 290 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 3kjxB1 PRO 290 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.01 3kjxB1 PRO 290 HG3 -0.01 0.05 0.06 -0.04 2.03 2.08 3kjxB1 PRO 290 HD2 -0.02 0.04 0.23 -0.04 3.68 3.90 3kjxB1 PRO 290 HD3 -0.01 0.14 0.19 -0.04 3.65 3.93 3kjxB1 ARG 291 H -0.01 0.11 -0.23 -0.55 8.46 7.78 3kjxB1 ARG 291 HA 0.01 0.17 0.76 -0.75 4.34 4.52 3kjxB1 ARG 291 HB2 -0.00 -0.03 -0.08 -0.04 1.90 1.74 3kjxB1 ARG 291 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.72 3kjxB1 ARG 291 HG2 -0.00 -0.06 -0.44 -0.04 1.67 1.13 3kjxB1 ARG 291 HG3 0.00 0.01 -0.07 -0.04 1.67 1.58 3kjxB1 ARG 291 HD2 0.01 0.15 0.09 -0.04 3.22 3.42 3kjxB1 ARG 291 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 3kjxB1 LYS 292 H 0.02 0.10 0.00 -0.55 8.42 7.99 3kjxB1 LYS 292 HA 0.00 0.16 0.77 -0.75 4.32 4.50 3kjxB1 LYS 292 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 3kjxB1 LYS 292 HB3 0.02 0.07 -0.05 -0.04 1.79 1.79 3kjxB1 LYS 292 HG2 0.01 0.10 -0.15 -0.04 1.46 1.38 3kjxB1 LYS 292 HG3 0.02 -0.07 -0.09 -0.04 1.46 1.28 3kjxB1 LYS 292 HD2 0.03 -0.07 -0.04 -0.04 1.69 1.57 3kjxB1 LYS 292 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 3kjxB1 LYS 292 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 3kjxB1 LYS 292 HE3 0.01 0.06 -0.05 -0.04 2.99 2.96 3kjxB1 LEU 293 H -0.01 0.13 0.05 -0.55 8.37 8.00 3kjxB1 LEU 293 HA 0.02 0.04 0.32 -0.75 4.35 3.97 3kjxB1 LEU 293 HB2 -0.03 -0.02 -0.02 -0.04 1.64 1.53 3kjxB1 LEU 293 HB3 -0.02 -0.12 0.03 -0.04 1.64 1.49 3kjxB1 LEU 293 HG 0.02 0.31 -0.29 -0.04 1.64 1.64 3kjxB1 LEU 293 HD13 -0.02 0.00 -0.21 -0.04 0.93 0.66 3kjxB1 LEU 293 HD23 -0.08 -0.06 -0.18 -0.04 0.89 0.53 3kjxB1 ALA 294 H 0.07 0.16 0.15 -0.55 8.40 8.24 3kjxB1 ALA 294 HA 0.05 0.42 0.62 -0.75 4.34 4.67 3kjxB1 ALA 294 HB3 0.15 0.00 0.07 -0.04 1.41 1.59 3kjxB1 THR 295 H -0.02 0.68 0.29 -0.55 8.28 8.68 3kjxB1 THR 295 HA 0.11 0.25 0.32 -0.75 4.39 4.31 3kjxB1 THR 295 HB 0.01 0.07 -0.35 -0.04 4.32 4.01 3kjxB1 THR 295 HG23 -0.04 0.07 -0.09 -0.04 1.22 1.11 3kjxB1 ASP 297 HA -0.20 0.06 0.14 -0.75 4.63 3.89 3kjxB1 ASP 297 HB2 -0.08 0.10 0.10 -0.04 2.71 2.79 3kjxB1 ASP 297 HB3 -0.07 0.01 0.06 -0.04 2.70 2.66 3kjxB1 ALA 298 H -0.24 0.31 0.21 -0.55 8.40 8.14 3kjxB1 ALA 298 HA -0.11 0.25 0.75 -0.75 4.34 4.47 3kjxB1 ALA 298 HB3 -0.21 -0.02 0.12 -0.04 1.41 1.26 3kjxB1 CYS 299 H -0.09 0.09 -0.15 -0.55 8.50 7.81 3kjxB1 CYS 299 HA -0.04 0.01 0.25 -0.75 4.58 4.05 3kjxB1 CYS 299 HB2 -0.00 0.23 -0.05 -0.04 2.97 3.11 3kjxB1 CYS 299 HB3 -0.01 -0.07 0.09 -0.04 2.97 2.94 3kjxB1 ARG 300 H -0.07 0.06 -0.18 -0.55 8.46 7.72 3kjxB1 ARG 300 HA -0.05 0.15 0.27 -0.75 4.34 3.96 3kjxB1 ARG 300 HB2 -0.07 -0.07 0.09 -0.04 1.90 1.82 3kjxB1 ARG 300 HB3 -0.07 0.02 -0.07 -0.04 1.80 1.63 3kjxB1 ARG 300 HG2 -0.17 0.04 -0.01 -0.04 1.67 1.48 3kjxB1 ARG 300 HG3 -0.12 -0.10 -0.01 -0.04 1.67 1.40 3kjxB1 ARG 300 HD2 -0.11 0.18 0.14 -0.04 3.22 3.39 3kjxB1 ARG 300 HD3 -0.14 -0.05 0.07 -0.04 3.22 3.06 3kjxB1 LEU 301 H -0.03 0.08 -0.10 -0.55 8.37 7.77 3kjxB1 LEU 301 HA -0.00 0.19 0.41 -0.75 4.35 4.20 3kjxB1 LEU 301 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.66 3kjxB1 LEU 301 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 3kjxB1 LEU 301 HG -0.00 0.02 -0.14 -0.04 1.64 1.48 3kjxB1 LEU 301 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 3kjxB1 LEU 301 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.83 3kjxB1 GLU 302 H -0.01 0.03 -0.23 -0.55 8.60 7.85 3kjxB1 GLU 302 HA 0.00 0.07 0.37 -0.75 4.29 3.98 3kjxB1 GLU 302 HB2 -0.00 0.06 0.04 -0.04 2.09 2.14 3kjxB1 GLU 302 HB3 0.00 0.06 -0.02 -0.04 1.99 1.99 3kjxB1 GLU 302 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.34 3kjxB1 GLU 302 HG3 -0.00 0.04 -0.00 -0.04 2.34 2.33 3kjxB1 ILE 303 H 0.01 0.58 -0.18 -0.55 8.25 8.11 3kjxB1 ILE 303 HA 0.03 0.05 0.35 -0.75 4.18 3.85 3kjxB1 ILE 303 HB 0.03 0.02 0.10 -0.04 1.89 2.00 3kjxB1 ILE 303 HG12 0.04 -0.01 -0.16 -0.04 1.49 1.31 3kjxB1 ILE 303 HG13 0.02 -0.00 0.02 -0.04 1.21 1.20 3kjxB1 ILE 303 HG23 0.07 0.00 -0.17 -0.04 0.93 0.79 3kjxB1 ILE 303 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.80 3kjxB1 GLY 304 H 0.03 0.41 -0.11 -0.55 8.43 8.21 3kjxB1 GLY 304 HA2 0.05 0.03 0.41 -0.51 4.01 3.99 3kjxB1 GLY 304 HA3 0.04 0.17 0.35 -0.51 4.01 4.07 3kjxB1 ARG 305 H 0.02 0.46 -0.14 -0.55 8.46 8.25 3kjxB1 ARG 305 HA 0.02 0.22 0.30 -0.75 4.34 4.12 3kjxB1 ARG 305 HB2 0.01 0.04 0.14 -0.04 1.90 2.05 3kjxB1 ARG 305 HB3 0.01 -0.03 0.01 -0.04 1.80 1.76 3kjxB1 ARG 305 HG2 0.01 0.11 0.12 -0.04 1.67 1.86 3kjxB1 ARG 305 HG3 0.01 0.05 0.13 -0.04 1.67 1.82 3kjxB1 ARG 305 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 3kjxB1 ARG 305 HD3 0.00 -0.07 -0.12 -0.04 3.22 2.99 3kjxB1 LYS 306 H 0.02 0.57 -0.15 -0.55 8.42 8.30 3kjxB1 LYS 306 HA 0.01 0.00 0.40 -0.75 4.32 3.98 3kjxB1 LYS 306 HB2 0.02 0.09 0.11 -0.04 1.87 2.05 3kjxB1 LYS 306 HB3 0.02 0.09 0.02 -0.04 1.79 1.88 3kjxB1 LYS 306 HG2 0.02 0.05 -0.05 -0.04 1.46 1.44 3kjxB1 LYS 306 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 3kjxB1 LYS 306 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 3kjxB1 LYS 306 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 3kjxB1 LYS 306 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3kjxB1 LYS 306 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 3kjxB1 ALA 307 H 0.03 0.46 -0.24 -0.55 8.40 8.10 3kjxB1 ALA 307 HA 0.02 0.08 0.45 -0.75 4.34 4.14 3kjxB1 ALA 307 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 3kjxB1 ALA 308 H 0.02 0.49 -0.17 -0.55 8.40 8.19 3kjxB1 ALA 308 HA 0.02 0.01 0.35 -0.75 4.34 3.97 3kjxB1 ALA 308 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 3kjxB1 GLU 309 H 0.01 0.59 -0.15 -0.55 8.60 8.51 3kjxB1 GLU 309 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 3kjxB1 GLU 309 HB2 0.01 0.12 0.11 -0.04 2.09 2.30 3kjxB1 GLU 309 HB3 0.01 0.13 0.10 -0.04 1.99 2.19 3kjxB1 GLU 309 HG2 0.01 -0.02 -0.08 -0.04 2.34 2.20 3kjxB1 GLU 309 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 3kjxB1 ILE 310 H 0.01 0.49 -0.32 -0.55 8.25 7.88 3kjxB1 ILE 310 HA 0.01 -0.02 0.39 -0.75 4.18 3.80 3kjxB1 ILE 310 HB 0.01 0.15 0.20 -0.04 1.89 2.21 3kjxB1 ILE 310 HG12 0.01 -0.02 0.06 -0.04 1.49 1.50 3kjxB1 ILE 310 HG13 0.01 0.25 0.15 -0.04 1.21 1.59 3kjxB1 ILE 310 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.74 3kjxB1 ILE 310 HD13 0.02 -0.04 0.08 -0.04 0.88 0.89 3kjxB1 ILE 311 H 0.01 0.55 -0.10 -0.55 8.25 8.16 3kjxB1 ILE 311 HA 0.01 0.02 0.36 -0.75 4.18 3.81 3kjxB1 ILE 311 HB 0.01 0.06 0.10 -0.04 1.89 2.01 3kjxB1 ILE 311 HG12 0.00 0.04 -0.03 -0.04 1.49 1.46 3kjxB1 ILE 311 HG13 0.01 0.03 -0.05 -0.04 1.21 1.15 3kjxB1 ILE 311 HG23 0.01 -0.00 -0.24 -0.04 0.93 0.66 3kjxB1 ILE 311 HD13 0.01 0.01 -0.23 -0.04 0.88 0.63 3kjxB1 ALA 312 H 0.01 0.71 -0.18 -0.55 8.40 8.39 3kjxB1 ALA 312 HA 0.01 0.03 0.43 -0.75 4.34 4.04 3kjxB1 ALA 312 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 3kjxB1 LYS 313 H 0.01 0.75 -0.00 -0.55 8.42 8.62 3kjxB1 LYS 313 HA 0.00 -0.01 0.50 -0.75 4.32 4.07 3kjxB1 LYS 313 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 3kjxB1 LYS 313 HB3 0.01 -0.07 0.01 -0.04 1.79 1.70 3kjxB1 LYS 313 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 3kjxB1 LYS 313 HG3 0.01 0.11 0.08 -0.04 1.46 1.62 3kjxB1 LYS 313 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 3kjxB1 LYS 313 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 3kjxB1 LYS 313 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 3kjxB1 LYS 313 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 3kjxB1 ARG 314 H 0.01 0.57 -0.27 -0.55 8.46 8.21 3kjxB1 ARG 314 HA 0.00 0.05 0.42 -0.75 4.34 4.05 3kjxB1 ARG 314 HB2 0.00 0.16 0.09 -0.04 1.90 2.11 3kjxB1 ARG 314 HB3 0.00 -0.01 0.06 -0.04 1.80 1.81 3kjxB1 ARG 314 HG2 0.00 -0.08 -0.03 -0.04 1.67 1.53 3kjxB1 ARG 314 HG3 0.01 0.03 -0.02 -0.04 1.67 1.64 3kjxB1 ARG 314 HD2 0.00 -0.07 -0.04 -0.04 3.22 3.07 3kjxB1 ARG 314 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.10 3kjxB1 LEU 315 H 0.00 0.25 -0.50 -0.55 8.37 7.57 3kjxB1 LEU 315 HA 0.00 0.14 0.71 -0.75 4.35 4.45 3kjxB1 LEU 315 HB2 0.00 0.25 0.21 -0.04 1.64 2.07 3kjxB1 LEU 315 HB3 0.00 -0.08 0.00 -0.04 1.64 1.52 3kjxB1 LEU 315 HG 0.00 -0.07 0.06 -0.04 1.64 1.59 3kjxB1 LEU 315 HD13 0.00 0.04 0.08 -0.04 0.93 1.01 3kjxB1 LEU 315 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 3kjxB1 GLU 316 H 0.00 0.33 -0.01 -0.55 8.60 8.38 3kjxB1 GLU 316 HA 0.00 0.08 0.54 -0.75 4.29 4.16 3kjxB1 GLU 316 HB2 0.00 -0.07 0.08 -0.04 2.09 2.06 3kjxB1 GLU 316 HB3 0.00 0.00 0.12 -0.04 1.99 2.08 3kjxB1 GLU 316 HG2 0.00 0.11 0.23 -0.04 2.34 2.64 3kjxB1 GLU 316 HG3 0.00 -0.01 -0.07 -0.04 2.34 2.22 3kjxB1 ASP 317 H 0.00 0.42 -0.24 -0.55 8.40 8.04 3kjxB1 ASP 317 HA 0.00 0.21 0.82 -0.75 4.63 4.92 3kjxB1 ASP 317 HB2 0.00 0.03 -0.10 -0.04 2.71 2.60 3kjxB1 ASP 317 HB3 0.00 0.01 0.22 -0.04 2.70 2.89 3kjxB1 PRO 318 HA 0.00 0.18 0.41 -0.51 4.44 4.53 3kjxB1 PRO 318 HB2 0.00 -0.07 0.01 -0.04 2.28 2.18 3kjxB1 PRO 318 HB3 0.00 0.05 0.14 -0.04 2.02 2.18 3kjxB1 PRO 318 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 3kjxB1 PRO 318 HG3 0.00 0.26 0.10 -0.04 2.03 2.34 3kjxB1 PRO 318 HD2 0.00 0.01 0.06 -0.04 3.68 3.71 3kjxB1 PRO 318 HD3 0.00 0.29 -0.44 -0.04 3.65 3.45 3kjxB1 GLU 319 H 0.00 -0.01 -0.71 -0.55 8.60 7.34 3kjxB1 GLU 319 HA 0.00 0.14 0.62 -0.75 4.29 4.31 3kjxB1 GLU 319 HB2 0.00 0.00 -0.06 -0.04 2.09 2.00 3kjxB1 GLU 319 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 3kjxB1 GLU 319 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 3kjxB1 GLU 319 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 3kjxB1 ALA 320 H 0.00 0.57 -0.08 -0.55 8.40 8.35 3kjxB1 ALA 320 HA 0.00 -0.06 0.31 -0.75 4.34 3.83 3kjxB1 ALA 320 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 3kjxB1 GLU 321 H 0.00 0.10 -0.14 -0.55 8.60 8.02 3kjxB1 GLU 321 HA 0.00 -0.00 0.33 -0.75 4.29 3.87 3kjxB1 GLU 321 HB2 0.00 0.08 -0.12 -0.04 2.09 2.01 3kjxB1 GLU 321 HB3 0.00 0.20 0.71 -0.04 1.99 2.86 3kjxB1 GLU 321 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 3kjxB1 GLU 321 HG3 0.00 -0.04 -0.09 -0.04 2.34 2.17 3kjxB1 ILE 322 H 0.01 0.17 0.10 -0.55 8.25 7.97 3kjxB1 ILE 322 HA 0.01 0.23 0.91 -0.75 4.18 4.58 3kjxB1 ILE 322 HB 0.01 -0.04 0.03 -0.04 1.89 1.84 3kjxB1 ILE 322 HG12 0.01 -0.06 -0.09 -0.04 1.49 1.31 3kjxB1 ILE 322 HG13 0.01 0.03 -0.53 -0.04 1.21 0.68 3kjxB1 ILE 322 HG23 0.01 -0.00 -0.30 -0.04 0.93 0.59 3kjxB1 ILE 322 HD13 0.01 0.02 -0.10 -0.04 0.88 0.76 3kjxB1 GLU 323 H 0.01 0.13 0.09 -0.55 8.60 8.28 3kjxB1 GLU 323 HA 0.01 0.02 0.48 -0.75 4.29 4.05 3kjxB1 GLU 323 HB2 0.01 -0.00 0.10 -0.04 2.09 2.16 3kjxB1 GLU 323 HB3 0.01 -0.00 0.14 -0.04 1.99 2.10 3kjxB1 GLU 323 HG2 0.01 0.00 -0.33 -0.04 2.34 1.98 3kjxB1 GLU 323 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 3kjxB1 THR 324 H 0.01 0.12 0.27 -0.55 8.28 8.13 3kjxB1 THR 324 HA 0.01 0.20 0.88 -0.75 4.39 4.73 3kjxB1 THR 324 HB 0.01 -0.03 0.05 -0.04 4.32 4.31 3kjxB1 THR 324 HG23 0.01 0.08 -0.10 -0.04 1.22 1.17 3kjxB1 ARG 325 H 0.01 0.02 0.08 -0.55 8.46 8.02 3kjxB1 ARG 325 HA 0.02 0.22 0.87 -0.75 4.34 4.70 3kjxB1 ARG 325 HB2 0.01 -0.08 0.21 -0.04 1.90 2.00 3kjxB1 ARG 325 HB3 0.02 0.03 0.03 -0.04 1.80 1.84 3kjxB1 ARG 325 HG2 0.02 0.10 0.01 -0.04 1.67 1.75 3kjxB1 ARG 325 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.56 3kjxB1 ARG 325 HD2 0.01 0.09 0.01 -0.04 3.22 3.29 3kjxB1 ARG 325 HD3 0.01 -0.08 0.04 -0.04 3.22 3.15 3kjxB1 ILE 326 H 0.02 0.37 0.10 -0.55 8.25 8.20 3kjxB1 ILE 326 HA 0.02 0.15 1.00 -0.75 4.18 4.59 3kjxB1 ILE 326 HB 0.02 0.05 0.04 -0.04 1.89 1.97 3kjxB1 ILE 326 HG12 0.01 -0.00 -0.17 -0.04 1.49 1.29 3kjxB1 ILE 326 HG13 0.02 -0.05 -0.60 -0.04 1.21 0.53 3kjxB1 ILE 326 HG23 0.02 -0.03 -0.25 -0.04 0.93 0.63 3kjxB1 ILE 326 HD13 0.01 0.01 -0.10 -0.04 0.88 0.77 3kjxB1 THR 327 H 0.02 0.22 0.13 -0.55 8.28 8.10 3kjxB1 THR 327 HA 0.02 0.33 1.00 -0.75 4.39 4.99 3kjxB1 THR 327 HB 0.02 -0.04 0.12 -0.04 4.32 4.37 3kjxB1 THR 327 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 3kjxB1 LEU 328 H 0.02 0.72 0.30 -0.55 8.37 8.87 3kjxB1 LEU 328 HA 0.01 0.11 0.77 -0.75 4.35 4.49 3kjxB1 LEU 328 HB2 0.01 -0.01 -0.07 -0.04 1.64 1.53 3kjxB1 LEU 328 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.51 3kjxB1 LEU 328 HG 0.02 0.04 -0.16 -0.04 1.64 1.50 3kjxB1 LEU 328 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 3kjxB1 LEU 328 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 3kjxB1 GLU 329 H 0.01 0.15 0.05 -0.55 8.60 8.26 3kjxB1 GLU 329 HA 0.01 0.21 1.04 -0.75 4.29 4.79 3kjxB1 GLU 329 HB2 0.01 -0.03 0.17 -0.04 2.09 2.20 3kjxB1 GLU 329 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 3kjxB1 GLU 329 HG2 0.01 0.03 -0.19 -0.04 2.34 2.15 3kjxB1 GLU 329 HG3 0.01 0.04 -0.22 -0.04 2.34 2.13 3kjxB1 PRO 330 HA -0.00 0.03 0.55 -0.51 4.44 4.51 3kjxB1 PRO 330 HB2 -0.02 0.19 0.03 -0.04 2.28 2.44 3kjxB1 PRO 330 HB3 -0.02 -0.14 -0.01 -0.04 2.02 1.82 3kjxB1 PRO 330 HG2 0.03 0.01 -0.01 -0.04 2.03 2.01 3kjxB1 PRO 330 HG3 0.01 0.11 0.01 -0.04 2.03 2.12 3kjxB1 PRO 330 HD2 0.01 0.09 0.14 -0.04 3.68 3.88 3kjxB1 PRO 330 HD3 0.00 0.04 -0.25 -0.04 3.65 3.39 3kjxB1 LYS 331 H -0.01 0.10 0.19 -0.55 8.42 8.15 3kjxB1 LYS 331 HA 0.00 0.19 0.94 -0.75 4.32 4.70 3kjxB1 LYS 331 HB2 0.01 -0.06 0.11 -0.04 1.87 1.90 3kjxB1 LYS 331 HB3 0.01 0.11 0.06 -0.04 1.79 1.92 3kjxB1 LYS 331 HG2 0.02 0.02 0.05 -0.04 1.46 1.52 3kjxB1 LYS 331 HG3 0.02 0.02 -0.08 -0.04 1.46 1.38 3kjxB1 LYS 331 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 3kjxB1 LYS 331 HD3 0.06 0.02 0.04 -0.04 1.68 1.75 3kjxB1 LYS 331 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 3kjxB1 LYS 331 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 3kjxB1 ILE 332 H -0.05 0.07 0.13 -0.55 8.25 7.86 3kjxB1 ILE 332 HA -0.11 0.13 0.41 -0.75 4.18 3.85 3kjxB1 ILE 332 HB -0.35 -0.05 0.08 -0.04 1.89 1.52 3kjxB1 ILE 332 HG12 -0.05 0.05 -0.01 -0.04 1.49 1.44 3kjxB1 ILE 332 HG13 -0.04 -0.06 0.08 -0.04 1.21 1.15 3kjxB1 ILE 332 HG23 -0.66 -0.01 -0.21 -0.04 0.93 0.01 3kjxB1 ILE 332 HD13 -0.00 -0.02 -0.00 -0.04 0.88 0.82 3kjxB1 SER 333 H -0.17 0.88 0.30 -0.55 8.46 8.93 3kjxB1 SER 333 HA -0.08 0.07 0.89 -0.75 4.49 4.61 3kjxB1 SER 333 HB2 -0.06 0.04 0.01 -0.04 3.95 3.90 3kjxB1 SER 333 HB3 -0.06 -0.10 0.19 -0.04 3.93 3.93 3kjxB1 TYR 334 H 0.07 0.10 0.01 -0.55 8.29 7.92 3kjxB1 TYR 334 HA 0.07 0.13 0.58 -0.75 4.56 4.59 3kjxB1 TYR 334 HB2 0.04 0.01 0.15 -0.04 3.06 3.22 3kjxB1 TYR 334 HB3 0.06 -0.18 0.23 -0.04 2.98 3.05 3kjxB1 TYR 334 HD2 0.06 -0.00 -0.01 -0.04 7.15 7.15 3kjxB1 TYR 334 HE2 0.04 0.03 -0.05 -0.04 6.85 6.83 3kjxB1 GLY 335 H 0.23 -0.01 0.12 -0.55 8.43 8.22 3kjxB1 GLY 335 HA2 0.09 -0.11 0.45 -0.51 4.01 3.93 3kjxB1 GLY 335 HA3 0.09 0.15 0.59 -0.51 4.01 4.33 3kjxB1 ASP 336 H 0.07 0.00 0.17 -0.55 8.40 8.10 3kjxB1 ASP 336 HA 0.07 0.02 0.36 -0.75 4.63 4.32 3kjxB1 ASP 336 HB2 0.05 0.61 0.12 -0.04 2.71 3.45 3kjxB1 ASP 336 HB3 0.04 -0.10 0.17 -0.04 2.70 2.78 3kjxB1 THR 337 H 0.06 0.16 -0.03 -0.55 8.28 7.93 3kjxB1 THR 337 HA 0.08 -0.03 0.26 -0.75 4.39 3.94 3kjxB1 THR 337 HB 0.02 -0.03 0.22 -0.04 4.32 4.48 3kjxB1 THR 337 HG23 0.03 -0.00 -0.17 -0.04 1.22 1.03 3kjxB1 LEU 338 H 0.18 0.42 -0.27 -0.55 8.37 8.15 3kjxB1 LEU 338 HA 0.38 0.19 0.85 -0.75 4.35 5.02 3kjxB1 LEU 338 HB2 0.32 0.06 -0.19 -0.04 1.64 1.78 3kjxB1 LEU 338 HB3 0.34 -0.17 0.09 -0.04 1.64 1.86 3kjxB1 LEU 338 HG 0.30 0.05 -0.08 -0.04 1.64 1.86 3kjxB1 LEU 338 HD13 0.25 -0.02 -0.19 -0.04 0.93 0.93 3kjxB1 LEU 338 HD23 0.30 0.03 -0.37 -0.04 0.89 0.80 3kjxB1 LYS 339 H 0.20 0.03 0.08 -0.55 8.42 8.17 3kjxB1 LYS 339 HA 0.03 0.07 0.35 -0.75 4.32 4.01 3kjxB1 LYS 339 HB2 0.06 -0.18 0.15 -0.04 1.87 1.85 3kjxB1 LYS 339 HB3 -0.00 0.16 0.03 -0.04 1.79 1.95 3kjxB1 LYS 339 HG2 -0.04 -0.11 0.14 -0.04 1.46 1.41 3kjxB1 LYS 339 HG3 -0.06 -0.04 0.09 -0.04 1.46 1.40 3kjxB1 LYS 339 HD2 -0.15 0.09 0.02 -0.04 1.69 1.60 3kjxB1 LYS 339 HD3 -0.27 0.07 0.06 -0.04 1.68 1.49 3kjxB1 LYS 339 HE2 -1.11 -0.06 0.04 -0.04 2.99 1.81 3kjxB1 LYS 339 HE3 -0.29 -0.03 0.03 -0.04 2.99 2.66 3kjxB1 ARG 340 H 0.07 -0.14 -0.15 -0.55 8.46 7.69 3kjxB1 ARG 340 HA 0.05 -0.05 0.09 -0.75 4.34 3.68 3kjxB1 ARG 340 HB2 0.12 0.00 -0.26 -0.04 1.90 1.72 3kjxB1 ARG 340 HB3 0.03 0.53 0.28 -0.04 1.80 2.60 3kjxB1 ARG 340 HG2 -0.02 -0.09 0.07 -0.04 1.67 1.59 3kjxB1 ARG 340 HG3 0.01 -0.10 -0.05 -0.04 1.67 1.50 3kjxB1 ARG 340 HD2 -0.19 0.20 0.10 -0.04 3.22 3.30 3kjxB1 ARG 340 HD3 -0.10 -0.09 0.04 -0.04 3.22 3.04