============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 7 1.000 -8.897 5.436 7.566 -99.200 -91.000 HIS 9 0.900 0.484 0.360 4.464 -99.200 -91.000 PHE 11 1.000 6.418 -3.746 3.593 -99.200 -91.000 HIS 16 0.900 14.573 -4.693 1.994 -99.200 -91.000 HIS 21 0.900 18.418 -7.253 6.645 -99.200 -91.000 TYR 23 0.840 19.033 -0.426 16.560 -99.200 -91.000 PHE 29 1.000 17.976 -6.487 18.177 -99.200 -91.000 PHE 32 1.000 16.795 -11.745 18.707 -99.200 -91.000 PHE 36 1.000 7.241 -6.734 9.609 -99.200 -91.000 PHE 40 1.000 12.864 -3.032 9.800 -99.200 -91.000 TRP 47 1.040 3.681 3.699 4.581 -99.200 -91.000 TRP6 47 1.020 5.023 1.977 3.591 -99.200 -91.000 TYR 56 0.840 -9.852 13.015 6.076 -99.200 -91.000 HIS 72 0.900 5.742 -8.885 16.462 -99.200 -91.000 TRP 98 1.040 -4.541 7.005 14.334 -99.200 -91.000 TRP6 98 1.020 -5.790 6.815 12.388 -99.200 -91.000 HIS 103 0.900 -4.693 -12.704 9.538 -99.200 -91.000 HIS 114 0.900 0.763 5.256 16.264 -99.200 -91.000 HIS 120 0.900 4.687 24.889 9.617 -99.200 -91.000 PHE 124 1.000 9.473 17.676 14.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kuwB1 MET 5 HA -0.80 -0.05 0.17 -0.75 4.52 3.08 3kuwB1 MET 5 HB2 -0.32 -0.05 -0.04 -0.04 2.15 1.70 3kuwB1 MET 5 HB3 -0.34 -0.01 -0.21 -0.04 2.03 1.43 3kuwB1 MET 5 HG2 -2.13 0.03 -0.01 -0.04 2.63 0.48 3kuwB1 MET 5 HG3 -0.54 0.02 -0.01 -0.04 2.56 1.99 3kuwB1 MET 5 HE3 -0.05 0.00 -0.18 -0.04 2.10 1.83 3kuwB1 ARG 6 H -0.07 0.11 0.05 -0.55 8.46 8.00 3kuwB1 ARG 6 HA -0.07 0.22 1.12 -0.75 4.34 4.86 3kuwB1 ARG 6 HB2 -0.03 0.10 0.01 -0.04 1.90 1.95 3kuwB1 ARG 6 HB3 -0.01 0.02 0.02 -0.04 1.80 1.78 3kuwB1 ARG 6 HG2 0.04 0.01 0.01 -0.04 1.67 1.70 3kuwB1 ARG 6 HG3 0.03 -0.04 0.10 -0.04 1.67 1.72 3kuwB1 ARG 6 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.19 3kuwB1 ARG 6 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 3kuwB1 VAL 7 H -0.07 0.15 0.16 -0.55 8.24 7.92 3kuwB1 VAL 7 HA -0.11 0.03 0.33 -0.75 4.13 3.61 3kuwB1 VAL 7 HB -0.06 -0.05 0.10 -0.04 2.12 2.07 3kuwB1 VAL 7 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.77 3kuwB1 VAL 7 HG23 -0.11 -0.00 -0.10 -0.04 0.95 0.69 3kuwB1 GLY 8 H -0.07 0.73 0.30 -0.55 8.43 8.85 3kuwB1 GLY 8 HA2 -0.04 -0.00 0.35 -0.51 4.01 3.81 3kuwB1 GLY 8 HA3 -0.04 0.05 0.45 -0.51 4.01 3.96 3kuwB1 GLU 9 H -0.08 0.39 -0.41 -0.55 8.60 7.95 3kuwB1 GLU 9 HA -0.17 0.02 0.62 -0.75 4.29 4.00 3kuwB1 ARG 10 H -0.28 0.14 0.21 -0.55 8.46 7.98 3kuwB1 ARG 10 HA -0.12 0.26 0.81 -0.75 4.34 4.54 3kuwB1 ARG 10 HB2 -0.10 -0.04 0.13 -0.04 1.90 1.84 3kuwB1 ARG 10 HB3 -0.05 -0.02 -0.04 -0.04 1.80 1.66 3kuwB1 ARG 10 HG2 -0.00 0.01 -0.12 -0.04 1.67 1.51 3kuwB1 ARG 10 HG3 -0.06 0.10 -0.12 -0.04 1.67 1.55 3kuwB1 ARG 10 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.07 3kuwB1 ARG 10 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.10 3kuwB1 PHE 11 H 0.13 0.65 0.36 -0.55 8.34 8.94 3kuwB1 PHE 11 HA 0.05 0.11 0.75 -0.75 4.62 4.78 3kuwB1 PHE 11 HB2 0.04 0.00 0.06 -0.04 3.15 3.21 3kuwB1 PHE 11 HB3 0.05 0.00 0.07 -0.04 3.06 3.13 3kuwB1 PHE 11 HD2 0.21 0.07 -0.01 -0.04 7.28 7.50 3kuwB1 PHE 11 HE2 0.25 -0.03 -0.07 -0.04 7.38 7.48 3kuwB1 PHE 11 HZ 0.08 -0.02 -0.09 -0.04 7.32 7.25 3kuwB1 THR 12 H 0.12 0.19 0.17 -0.55 8.28 8.21 3kuwB1 THR 12 HA 0.08 0.44 1.26 -0.75 4.39 5.42 3kuwB1 THR 12 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 3kuwB1 THR 12 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.97 3kuwB1 HIS 13 H 0.04 0.43 0.22 -0.55 8.41 8.56 3kuwB1 HIS 13 HA -0.13 0.12 0.85 -0.75 4.63 4.71 3kuwB1 HIS 13 HB2 -0.17 0.07 -0.22 -0.04 3.26 2.90 3kuwB1 HIS 13 HB3 -0.15 -0.04 0.11 -0.04 3.20 3.07 3kuwB1 HIS 13 HD2 -0.29 -0.06 -0.13 -0.04 6.97 6.45 3kuwB1 HIS 13 HE1 -2.31 -0.01 -0.07 -0.04 7.75 5.31 3kuwB1 ASP 14 H -0.34 0.18 0.15 -0.55 8.40 7.85 3kuwB1 ASP 14 HA -0.15 0.27 0.92 -0.75 4.63 4.92 3kuwB1 ASP 14 HB2 -0.14 0.00 0.03 -0.04 2.71 2.56 3kuwB1 ASP 14 HB3 -0.11 -0.01 -0.06 -0.04 2.70 2.48 3kuwB1 PHE 15 H -0.07 0.48 0.16 -0.55 8.34 8.35 3kuwB1 PHE 15 HA -0.23 0.08 0.74 -0.75 4.62 4.46 3kuwB1 PHE 15 HB2 -0.37 0.04 -0.25 -0.04 3.15 2.53 3kuwB1 PHE 15 HB3 -0.17 -0.01 0.06 -0.04 3.06 2.89 3kuwB1 PHE 15 HD2 -0.14 -0.03 -0.06 -0.04 7.28 7.01 3kuwB1 PHE 15 HE2 0.10 -0.05 -0.03 -0.04 7.38 7.36 3kuwB1 PHE 15 HZ 0.02 -0.04 -0.02 -0.04 7.32 7.23 3kuwB1 VAL 16 H -0.40 0.14 0.05 -0.55 8.24 7.49 3kuwB1 VAL 16 HA -0.30 0.17 0.60 -0.75 4.13 3.84 3kuwB1 VAL 16 HB -0.31 -0.03 0.08 -0.04 2.12 1.81 3kuwB1 VAL 16 HG13 -0.20 0.04 -0.19 -0.04 0.97 0.57 3kuwB1 VAL 16 HG23 -0.16 -0.01 -0.05 -0.04 0.95 0.68 3kuwB1 VAL 17 H -0.35 0.74 0.26 -0.55 8.24 8.34 3kuwB1 VAL 17 HA -0.55 0.10 0.45 -0.75 4.13 3.37 3kuwB1 VAL 17 HB -0.27 -0.07 0.12 -0.04 2.12 1.86 3kuwB1 VAL 17 HG13 -0.15 0.02 -0.19 -0.04 0.97 0.60 3kuwB1 VAL 17 HG23 -0.63 0.02 -0.03 -0.04 0.95 0.28 3kuwB1 PRO 18 HA -0.22 0.18 0.72 -0.51 4.44 4.62 3kuwB1 PRO 18 HB2 -0.45 -0.09 0.04 -0.04 2.28 1.74 3kuwB1 PRO 18 HB3 -0.25 0.09 0.06 -0.04 2.02 1.88 3kuwB1 PRO 18 HG2 -0.84 -0.11 -0.12 -0.04 2.03 0.91 3kuwB1 PRO 18 HG3 -0.43 0.09 0.01 -0.04 2.03 1.66 3kuwB1 PRO 18 HD2 -0.17 0.02 0.17 -0.04 3.68 3.66 3kuwB1 PRO 18 HD3 -0.66 0.37 0.26 -0.04 3.65 3.58 3kuwB1 PRO 19 HA -0.06 0.09 0.41 -0.51 4.44 4.37 3kuwB1 PRO 19 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 3kuwB1 PRO 19 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 3kuwB1 PRO 19 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 3kuwB1 PRO 19 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 3kuwB1 PRO 19 HD2 -0.04 0.10 0.18 -0.04 3.68 3.88 3kuwB1 PRO 19 HD3 -0.10 0.16 0.22 -0.04 3.65 3.90 3kuwB1 HIS 20 H -0.36 0.11 -0.29 -0.55 8.41 7.32 3kuwB1 HIS 20 HA -1.47 0.12 0.43 -0.75 4.63 2.96 3kuwB1 HIS 20 HB2 -0.23 0.06 0.15 -0.04 3.26 3.19 3kuwB1 HIS 20 HB3 -0.27 -0.00 0.04 -0.04 3.20 2.93 3kuwB1 HIS 20 HD2 -0.08 0.03 -0.08 -0.04 6.97 6.80 3kuwB1 HIS 20 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 3kuwB1 LYS 21 H -0.27 0.41 -0.53 -0.55 8.42 7.48 3kuwB1 LYS 21 HA -0.86 0.26 0.94 -0.75 4.32 3.91 3kuwB1 LYS 21 HB2 0.06 0.06 0.03 -0.04 1.87 1.98 3kuwB1 LYS 21 HB3 -0.21 -0.10 0.16 -0.04 1.79 1.61 3kuwB1 LYS 21 HG2 -0.44 -0.10 -0.32 -0.04 1.46 0.56 3kuwB1 LYS 21 HG3 0.12 0.02 -0.02 -0.04 1.46 1.53 3kuwB1 LYS 21 HD2 -0.40 -0.05 -0.01 -0.04 1.69 1.19 3kuwB1 LYS 21 HD3 -1.33 0.10 -0.01 -0.04 1.68 0.40 3kuwB1 LYS 21 HE2 -0.06 -0.04 -0.11 -0.04 2.99 2.74 3kuwB1 LYS 21 HE3 0.17 -0.00 -0.05 -0.04 2.99 3.07 3kuwB1 THR 22 H 0.10 0.24 -0.14 -0.55 8.28 7.93 3kuwB1 THR 22 HA 0.22 0.23 0.55 -0.75 4.39 4.65 3kuwB1 THR 22 HB 0.17 -0.08 0.20 -0.04 4.32 4.57 3kuwB1 THR 22 HG23 0.11 0.03 -0.21 -0.04 1.22 1.11 3kuwB1 VAL 23 H 0.13 0.37 0.25 -0.55 8.24 8.44 3kuwB1 VAL 23 HA -0.08 -0.07 0.29 -0.75 4.13 3.51 3kuwB1 VAL 23 HB -0.00 0.15 0.15 -0.04 2.12 2.37 3kuwB1 VAL 23 HG13 -1.04 -0.02 -0.03 -0.04 0.97 -0.16 3kuwB1 VAL 23 HG23 -0.01 0.03 0.08 -0.04 0.95 1.01 3kuwB1 ARG 24 H 0.13 0.13 -0.17 -0.55 8.46 7.99 3kuwB1 ARG 24 HA 0.13 0.05 0.08 -0.75 4.34 3.84 3kuwB1 ARG 24 HB2 0.03 0.00 0.01 -0.04 1.90 1.91 3kuwB1 ARG 24 HB3 0.09 0.17 0.08 -0.04 1.80 2.11 3kuwB1 ARG 24 HG2 0.03 -0.16 -0.10 -0.04 1.67 1.40 3kuwB1 ARG 24 HG3 -0.30 0.00 -0.23 -0.04 1.67 1.09 3kuwB1 ARG 24 HD2 0.05 0.18 0.02 -0.04 3.22 3.43 3kuwB1 ARG 24 HD3 0.10 -0.05 -0.02 -0.04 3.22 3.21 3kuwB1 HIS 25 H 0.29 0.19 -0.62 -0.55 8.41 7.72 3kuwB1 HIS 25 HA 0.15 0.09 0.41 -0.75 4.63 4.52 3kuwB1 HIS 25 HB2 0.27 0.10 -0.16 -0.04 3.26 3.43 3kuwB1 HIS 25 HB3 0.25 0.10 0.01 -0.04 3.20 3.52 3kuwB1 HIS 25 HD2 0.11 -0.11 -0.04 -0.04 6.97 6.89 3kuwB1 HIS 25 HE1 0.09 -0.02 -0.06 -0.04 7.75 7.72 3kuwB1 LEU 26 H 0.24 0.32 -0.25 -0.55 8.37 8.13 3kuwB1 LEU 26 HA -0.17 0.08 0.56 -0.75 4.35 4.06 3kuwB1 LEU 26 HB2 -0.24 -0.04 0.07 -0.04 1.64 1.38 3kuwB1 LEU 26 HB3 0.03 0.04 0.07 -0.04 1.64 1.74 3kuwB1 LEU 26 HG -0.16 0.05 -0.10 -0.04 1.64 1.39 3kuwB1 LEU 26 HD13 -1.09 0.00 -0.04 -0.04 0.93 -0.24 3kuwB1 LEU 26 HD23 -0.16 -0.05 -0.01 -0.04 0.89 0.62 3kuwB1 TYR 27 H 0.30 0.27 -0.23 -0.55 8.29 8.08 3kuwB1 TYR 27 HA 0.03 0.21 0.71 -0.75 4.56 4.76 3kuwB1 TYR 27 HB2 0.16 -0.03 0.09 -0.04 3.06 3.24 3kuwB1 TYR 27 HB3 -0.08 -0.12 0.08 -0.04 2.98 2.81 3kuwB1 TYR 27 HD2 0.05 -0.08 -0.14 -0.04 7.15 6.94 3kuwB1 TYR 27 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.73 3kuwB1 PRO 28 HA 0.04 0.23 0.55 -0.51 4.44 4.75 3kuwB1 PRO 28 HB2 0.02 -0.03 0.01 -0.04 2.28 2.23 3kuwB1 PRO 28 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 3kuwB1 PRO 28 HG2 0.03 -0.01 0.04 -0.04 2.03 2.05 3kuwB1 PRO 28 HG3 0.04 0.09 0.04 -0.04 2.03 2.16 3kuwB1 PRO 28 HD2 -0.04 0.02 0.07 -0.04 3.68 3.69 3kuwB1 PRO 28 HD3 -0.00 0.29 -0.48 -0.04 3.65 3.42 3kuwB1 GLU 29 H 0.08 0.07 -0.35 -0.55 8.60 7.85 3kuwB1 GLU 29 HA 0.02 0.17 0.55 -0.75 4.29 4.28 3kuwB1 GLU 29 HB2 0.03 -0.00 0.13 -0.04 2.09 2.20 3kuwB1 GLU 29 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 3kuwB1 GLU 29 HG2 0.17 -0.01 -0.06 -0.04 2.34 2.41 3kuwB1 GLU 29 HG3 0.07 0.01 0.00 -0.04 2.34 2.38 3kuwB1 SER 30 H 0.05 0.52 -0.49 -0.55 8.46 8.00 3kuwB1 SER 30 HA -0.12 0.20 0.88 -0.75 4.49 4.70 3kuwB1 SER 30 HB2 -0.45 0.03 0.05 -0.04 3.95 3.54 3kuwB1 SER 30 HB3 -0.23 0.17 0.16 -0.04 3.93 4.00 3kuwB1 PRO 31 HA 0.03 0.16 0.55 -0.51 4.44 4.66 3kuwB1 PRO 31 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 3kuwB1 PRO 31 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 3kuwB1 PRO 31 HG2 -0.02 0.02 0.09 -0.04 2.03 2.08 3kuwB1 PRO 31 HG3 -0.01 0.10 0.06 -0.04 2.03 2.13 3kuwB1 PRO 31 HD2 -0.08 -0.01 0.25 -0.04 3.68 3.80 3kuwB1 PRO 31 HD3 -0.05 0.41 0.31 -0.04 3.65 4.28 3kuwB1 GLU 32 H -0.06 0.13 -0.09 -0.55 8.60 8.04 3kuwB1 GLU 32 HA 0.13 0.11 0.47 -0.75 4.29 4.26 3kuwB1 GLU 32 HB2 -0.15 -0.04 0.08 -0.04 2.09 1.93 3kuwB1 GLU 32 HB3 0.21 0.04 -0.03 -0.04 1.99 2.16 3kuwB1 GLU 32 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 3kuwB1 GLU 32 HG3 0.05 0.03 0.03 -0.04 2.34 2.42 3kuwB1 PHE 33 H -0.01 0.14 -0.25 -0.55 8.34 7.66 3kuwB1 PHE 33 HA -0.32 0.02 0.28 -0.75 4.62 3.85 3kuwB1 PHE 33 HB2 -0.05 0.21 0.05 -0.04 3.15 3.31 3kuwB1 PHE 33 HB3 -0.12 -0.00 -0.16 -0.04 3.06 2.74 3kuwB1 PHE 33 HD2 -0.32 -0.01 -0.08 -0.04 7.28 6.84 3kuwB1 PHE 33 HE2 -0.18 0.01 -0.03 -0.04 7.38 7.13 3kuwB1 PHE 33 HZ -0.20 0.00 -0.01 -0.04 7.32 7.07 3kuwB1 ALA 34 H 0.16 0.19 -0.60 -0.55 8.40 7.61 3kuwB1 ALA 34 HA 0.11 0.03 0.39 -0.75 4.34 4.11 3kuwB1 ALA 34 HB3 0.07 0.08 0.11 -0.04 1.41 1.63 3kuwB1 GLU 35 H 0.23 0.28 -0.32 -0.55 8.60 8.25 3kuwB1 GLU 35 HA 0.10 0.12 0.61 -0.75 4.29 4.37 3kuwB1 GLU 35 HB2 0.12 0.03 0.00 -0.04 2.09 2.20 3kuwB1 GLU 35 HB3 0.06 -0.05 0.11 -0.04 1.99 2.06 3kuwB1 GLU 35 HG2 0.11 0.13 0.05 -0.04 2.34 2.58 3kuwB1 GLU 35 HG3 0.08 -0.05 0.03 -0.04 2.34 2.36 3kuwB1 PHE 36 H 0.44 0.21 -0.35 -0.55 8.34 8.08 3kuwB1 PHE 36 HA 0.04 0.03 0.41 -0.75 4.62 4.34 3kuwB1 PHE 36 HB2 0.04 0.17 0.13 -0.04 3.15 3.45 3kuwB1 PHE 36 HB3 -0.01 0.04 0.04 -0.04 3.06 3.10 3kuwB1 PHE 36 HD2 0.04 0.08 0.04 -0.04 7.28 7.40 3kuwB1 PHE 36 HE2 0.07 -0.03 -0.07 -0.04 7.38 7.31 3kuwB1 PHE 36 HZ 0.11 -0.02 -0.03 -0.04 7.32 7.33 3kuwB1 PRO 37 HA 0.05 0.08 0.45 -0.51 4.44 4.51 3kuwB1 PRO 37 HB2 0.05 -0.03 -0.10 -0.04 2.28 2.16 3kuwB1 PRO 37 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3kuwB1 PRO 37 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.03 3kuwB1 PRO 37 HG3 -0.06 0.06 0.08 -0.04 2.03 2.06 3kuwB1 PRO 37 HD2 -0.21 0.04 0.23 -0.04 3.68 3.69 3kuwB1 PRO 37 HD3 -0.15 0.20 0.17 -0.04 3.65 3.82 3kuwB1 GLU 38 H 0.06 0.15 0.08 -0.55 8.60 8.34 3kuwB1 GLU 38 HA 0.12 0.06 0.59 -0.75 4.29 4.30 3kuwB1 GLU 38 HB2 0.06 -0.02 0.24 -0.04 2.09 2.33 3kuwB1 GLU 38 HB3 0.07 0.00 0.19 -0.04 1.99 2.22 3kuwB1 GLU 38 HG2 0.08 0.10 -0.01 -0.04 2.34 2.47 3kuwB1 GLU 38 HG3 0.07 -0.00 0.06 -0.04 2.34 2.43 3kuwB1 VAL 39 H 0.13 0.38 0.21 -0.55 8.24 8.41 3kuwB1 VAL 39 HA 0.11 0.30 0.80 -0.75 4.13 4.59 3kuwB1 VAL 39 HB 0.11 -0.14 -0.02 -0.04 2.12 2.03 3kuwB1 VAL 39 HG13 0.05 -0.02 -0.37 -0.04 0.97 0.59 3kuwB1 VAL 39 HG23 0.09 0.03 -0.20 -0.04 0.95 0.84 3kuwB1 PHE 40 H 0.29 0.53 0.23 -0.55 8.34 8.83 3kuwB1 PHE 40 HA 0.11 0.25 0.38 -0.75 4.62 4.61 3kuwB1 PHE 40 HB2 0.07 0.14 0.09 -0.04 3.15 3.41 3kuwB1 PHE 40 HB3 0.14 -0.11 0.14 -0.04 3.06 3.18 3kuwB1 PHE 40 HD2 0.08 0.04 -0.05 -0.04 7.28 7.31 3kuwB1 PHE 40 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.30 3kuwB1 PHE 40 HZ 0.10 0.04 -0.22 -0.04 7.32 7.21 3kuwB1 ALA 41 H 0.14 0.45 0.25 -0.55 8.40 8.70 3kuwB1 ALA 41 HA -0.01 0.10 0.40 -0.75 4.34 4.08 3kuwB1 ALA 41 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.35 3kuwB1 SER 42 H 0.03 0.22 0.19 -0.55 8.46 8.35 3kuwB1 SER 42 HA -0.23 0.11 0.49 -0.75 4.49 4.10 3kuwB1 SER 42 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 3kuwB1 SER 42 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 3kuwB1 GLY 43 H -0.16 0.11 -0.18 -0.55 8.43 7.66 3kuwB1 GLY 43 HA2 -0.13 0.08 0.43 -0.51 4.01 3.88 3kuwB1 GLY 43 HA3 -0.20 0.09 0.24 -0.51 4.01 3.63 3kuwB1 PHE 44 H -0.23 0.11 -0.27 -0.55 8.34 7.40 3kuwB1 PHE 44 HA -0.13 0.09 0.59 -0.75 4.62 4.42 3kuwB1 PHE 44 HB2 -0.57 0.09 0.14 -0.04 3.15 2.76 3kuwB1 PHE 44 HB3 -0.19 0.01 0.03 -0.04 3.06 2.86 3kuwB1 PHE 44 HD2 -0.04 -0.03 -0.02 -0.04 7.28 7.16 3kuwB1 PHE 44 HE2 0.06 0.05 -0.14 -0.04 7.38 7.31 3kuwB1 PHE 44 HZ 0.08 0.15 -0.16 -0.04 7.32 7.35 3kuwB1 MET 45 H -0.45 0.48 -0.14 -0.55 8.47 7.81 3kuwB1 MET 45 HA 0.01 0.04 0.39 -0.75 4.52 4.21 3kuwB1 MET 45 HB2 -0.33 0.03 -0.03 -0.04 2.15 1.78 3kuwB1 MET 45 HB3 -0.36 0.07 0.12 -0.04 2.03 1.82 3kuwB1 MET 45 HG2 -0.11 -0.01 -0.34 -0.04 2.63 2.13 3kuwB1 MET 45 HG3 0.08 -0.04 -0.07 -0.04 2.56 2.48 3kuwB1 MET 45 HE3 -0.31 0.02 -0.05 -0.04 2.10 1.72 3kuwB1 VAL 46 H -0.15 0.61 -0.12 -0.55 8.24 8.03 3kuwB1 VAL 46 HA -0.12 -0.01 0.38 -0.75 4.13 3.63 3kuwB1 VAL 46 HB -0.10 0.13 0.13 -0.04 2.12 2.24 3kuwB1 VAL 46 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.69 3kuwB1 VAL 46 HG23 -0.08 0.03 -0.02 -0.04 0.95 0.84 3kuwB1 GLY 47 H -0.06 0.51 -0.23 -0.55 8.43 8.11 3kuwB1 GLY 47 HA2 -0.05 -0.00 0.42 -0.51 4.01 3.87 3kuwB1 GLY 47 HA3 0.00 0.10 0.28 -0.51 4.01 3.88 3kuwB1 LEU 48 H 0.06 0.51 -0.28 -0.55 8.37 8.11 3kuwB1 LEU 48 HA 0.21 0.02 0.45 -0.75 4.35 4.28 3kuwB1 LEU 48 HB2 0.22 0.08 0.05 -0.04 1.64 1.96 3kuwB1 LEU 48 HB3 0.16 0.09 0.06 -0.04 1.64 1.91 3kuwB1 LEU 48 HG 0.11 -0.04 -0.21 -0.04 1.64 1.46 3kuwB1 LEU 48 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.73 3kuwB1 LEU 48 HD23 0.21 0.01 -0.11 -0.04 0.89 0.95 3kuwB1 MET 49 H -0.04 0.55 -0.16 -0.55 8.47 8.26 3kuwB1 MET 49 HA -0.10 0.01 0.43 -0.75 4.52 4.10 3kuwB1 MET 49 HB2 -0.17 0.13 0.11 -0.04 2.15 2.19 3kuwB1 MET 49 HB3 -0.20 -0.06 -0.10 -0.04 2.03 1.63 3kuwB1 MET 49 HG2 -0.03 -0.05 -0.12 -0.04 2.63 2.38 3kuwB1 MET 49 HG3 -0.02 0.07 -0.08 -0.04 2.56 2.48 3kuwB1 MET 49 HE3 0.01 -0.02 -0.34 -0.04 2.10 1.71 3kuwB1 GLU 50 H -0.18 0.57 -0.18 -0.55 8.60 8.26 3kuwB1 GLU 50 HA -0.22 -0.00 0.37 -0.75 4.29 3.68 3kuwB1 GLU 50 HB2 -0.07 0.16 0.14 -0.04 2.09 2.28 3kuwB1 GLU 50 HB3 -0.04 -0.06 -0.05 -0.04 1.99 1.80 3kuwB1 GLU 50 HG2 -0.36 -0.06 -0.01 -0.04 2.34 1.87 3kuwB1 GLU 50 HG3 -0.24 0.24 0.00 -0.04 2.34 2.30 3kuwB1 TRP 51 H 0.07 0.68 -0.11 -0.55 7.97 8.06 3kuwB1 TRP 51 HA -0.20 -0.03 0.41 -0.75 4.62 4.05 3kuwB1 TRP 51 HB2 -0.17 0.07 0.12 -0.04 3.23 3.20 3kuwB1 TRP 51 HB3 -0.32 0.12 0.14 -0.04 3.23 3.13 3kuwB1 TRP 51 HD1 -0.17 -0.08 0.02 -0.04 7.22 6.96 3kuwB1 TRP 51 HE1 0.01 -0.00 -0.03 -0.04 10.20 10.13 3kuwB1 TRP 51 HE3 -0.20 0.01 -0.05 -0.04 7.59 7.31 3kuwB1 TRP 51 HZ2 0.08 -0.01 -0.02 -0.04 7.44 7.46 3kuwB1 TRP 51 HZ3 -0.57 -0.01 -0.04 -0.04 7.13 6.47 3kuwB1 TRP 51 HH2 0.09 -0.01 -0.01 -0.04 7.19 7.21 3kuwB1 ALA 52 H -0.29 0.52 -0.29 -0.55 8.40 7.79 3kuwB1 ALA 52 HA -0.57 0.01 0.34 -0.75 4.34 3.36 3kuwB1 ALA 52 HB3 -0.23 0.04 -0.03 -0.04 1.41 1.14 3kuwB1 CYS 53 H -0.36 0.47 -0.24 -0.55 8.50 7.82 3kuwB1 CYS 53 HA -0.99 0.03 0.51 -0.75 4.58 3.37 3kuwB1 CYS 53 HB2 -0.49 0.07 0.04 -0.04 2.97 2.56 3kuwB1 CYS 53 HB3 -1.53 -0.05 -0.09 -0.04 2.97 1.26 3kuwB1 VAL 54 H -0.16 0.71 -0.09 -0.55 8.24 8.15 3kuwB1 VAL 54 HA -0.05 -0.02 0.31 -0.75 4.13 3.62 3kuwB1 VAL 54 HB 0.05 0.12 0.14 -0.04 2.12 2.39 3kuwB1 VAL 54 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 3kuwB1 VAL 54 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 3kuwB1 ARG 55 H -0.07 0.65 -0.15 -0.55 8.46 8.34 3kuwB1 ARG 55 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 3kuwB1 ARG 55 HB2 -0.14 0.11 0.11 -0.04 1.90 1.94 3kuwB1 ARG 55 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 3kuwB1 ARG 55 HG2 0.14 -0.06 0.02 -0.04 1.67 1.74 3kuwB1 ARG 55 HG3 0.12 0.14 0.03 -0.04 1.67 1.91 3kuwB1 ARG 55 HD2 0.05 -0.05 -0.02 -0.04 3.22 3.16 3kuwB1 ARG 55 HD3 -0.26 -0.01 -0.05 -0.04 3.22 2.85 3kuwB1 ALA 56 H -0.27 0.36 -0.32 -0.55 8.40 7.63 3kuwB1 ALA 56 HA -0.38 0.01 0.34 -0.75 4.34 3.56 3kuwB1 ALA 56 HB3 -1.07 0.01 0.04 -0.04 1.41 0.35 3kuwB1 MET 57 H -0.08 0.63 -0.14 -0.55 8.47 8.35 3kuwB1 MET 57 HA 0.16 0.01 0.38 -0.75 4.52 4.32 3kuwB1 MET 57 HB2 0.05 0.14 0.03 -0.04 2.15 2.33 3kuwB1 MET 57 HB3 0.11 -0.08 -0.14 -0.04 2.03 1.88 3kuwB1 MET 57 HG2 0.29 -0.04 -0.08 -0.04 2.63 2.76 3kuwB1 MET 57 HG3 0.46 0.06 -0.08 -0.04 2.56 2.96 3kuwB1 MET 57 HE3 0.09 -0.01 -0.18 -0.04 2.10 1.96 3kuwB1 ALA 58 H 0.03 0.33 -0.48 -0.55 8.40 7.74 3kuwB1 ALA 58 HA 0.05 -0.04 0.14 -0.75 4.34 3.73 3kuwB1 ALA 58 HB3 0.02 0.02 0.06 -0.04 1.41 1.48 3kuwB1 PRO 59 HA -0.09 0.12 0.50 -0.51 4.44 4.47 3kuwB1 PRO 59 HB2 -0.34 -0.00 0.09 -0.04 2.28 1.99 3kuwB1 PRO 59 HB3 -0.11 -0.03 0.08 -0.04 2.02 1.92 3kuwB1 PRO 59 HG2 -0.28 0.03 -0.01 -0.04 2.03 1.73 3kuwB1 PRO 59 HG3 -0.03 -0.01 0.05 -0.04 2.03 2.00 3kuwB1 PRO 59 HD2 0.24 0.23 -0.31 -0.04 3.68 3.79 3kuwB1 PRO 59 HD3 0.04 0.17 0.01 -0.04 3.65 3.83 3kuwB1 TYR 60 H 0.19 0.42 -0.39 -0.55 8.29 7.95 3kuwB1 TYR 60 HA 0.01 0.12 0.79 -0.75 4.56 4.73 3kuwB1 TYR 60 HB2 0.03 0.08 0.02 -0.04 3.06 3.14 3kuwB1 TYR 60 HB3 0.02 -0.04 0.13 -0.04 2.98 3.05 3kuwB1 TYR 60 HD2 0.03 0.06 -0.03 -0.04 7.15 7.16 3kuwB1 TYR 60 HE2 0.07 0.03 0.00 -0.04 6.85 6.91 3kuwB1 LEU 61 H 0.06 0.33 -0.14 -0.55 8.37 8.07 3kuwB1 LEU 61 HA 0.05 0.04 0.76 -0.75 4.35 4.44 3kuwB1 LEU 61 HB2 0.03 0.14 0.07 -0.04 1.64 1.84 3kuwB1 LEU 61 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 3kuwB1 LEU 61 HG 0.07 0.16 -0.19 -0.04 1.64 1.64 3kuwB1 LEU 61 HD13 0.02 -0.03 -0.23 -0.04 0.93 0.65 3kuwB1 LEU 61 HD23 0.06 -0.01 -0.14 -0.04 0.89 0.76 3kuwB1 GLU 62 H 0.00 0.03 0.11 -0.55 8.60 8.19 3kuwB1 GLU 62 HA -0.01 0.19 0.71 -0.75 4.29 4.42 3kuwB1 GLU 62 HB2 -0.03 -0.06 0.04 -0.04 2.09 1.99 3kuwB1 GLU 62 HB3 -0.02 0.04 0.13 -0.04 1.99 2.09 3kuwB1 GLU 62 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 3kuwB1 GLU 62 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 3kuwB1 PRO 63 HA -0.02 0.09 0.46 -0.51 4.44 4.46 3kuwB1 PRO 63 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.27 3kuwB1 PRO 63 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 3kuwB1 PRO 63 HG2 -0.01 0.01 0.10 -0.04 2.03 2.08 3kuwB1 PRO 63 HG3 -0.01 0.09 0.09 -0.04 2.03 2.15 3kuwB1 PRO 63 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 3kuwB1 PRO 63 HD3 -0.02 0.17 0.22 -0.04 3.65 3.98 3kuwB1 GLY 64 H -0.02 0.17 0.20 -0.55 8.43 8.24 3kuwB1 GLY 64 HA2 -0.01 -0.05 0.39 -0.51 4.01 3.83 3kuwB1 GLY 64 HA3 -0.11 0.12 0.65 -0.51 4.01 4.15 3kuwB1 GLU 65 H -0.04 0.51 -0.19 -0.55 8.60 8.33 3kuwB1 GLU 65 HA -0.01 0.05 1.04 -0.75 4.29 4.63 3kuwB1 GLU 65 HB2 -0.01 0.10 0.13 -0.04 2.09 2.27 3kuwB1 GLU 65 HB3 -0.00 0.10 0.13 -0.04 1.99 2.17 3kuwB1 GLU 65 HG2 -0.02 0.00 -0.08 -0.04 2.34 2.20 3kuwB1 GLU 65 HG3 -0.08 -0.02 -0.14 -0.04 2.34 2.06 3kuwB1 GLY 66 H 0.00 0.44 0.28 -0.55 8.43 8.60 3kuwB1 GLY 66 HA2 -0.00 0.19 0.47 -0.51 4.01 4.15 3kuwB1 GLY 66 HA3 -0.02 -0.02 0.42 -0.51 4.01 3.89 3kuwB1 SER 67 H -0.05 0.28 0.21 -0.55 8.46 8.36 3kuwB1 SER 67 HA -0.06 0.20 0.79 -0.75 4.49 4.66 3kuwB1 SER 67 HB2 0.00 -0.02 -0.12 -0.04 3.95 3.78 3kuwB1 SER 67 HB3 0.01 0.07 -0.29 -0.04 3.93 3.68 3kuwB1 LEU 68 H -0.07 0.56 0.33 -0.55 8.37 8.64 3kuwB1 LEU 68 HA -0.08 0.13 0.85 -0.75 4.35 4.50 3kuwB1 LEU 68 HB2 -0.12 0.01 0.05 -0.04 1.64 1.53 3kuwB1 LEU 68 HB3 -0.09 0.11 -0.06 -0.04 1.64 1.57 3kuwB1 LEU 68 HG -0.41 -0.07 -0.31 -0.04 1.64 0.80 3kuwB1 LEU 68 HD13 -0.50 0.01 -0.08 -0.04 0.93 0.32 3kuwB1 LEU 68 HD23 -0.29 0.02 0.00 -0.04 0.89 0.58 3kuwB1 GLY 69 H 0.01 0.14 0.13 -0.55 8.43 8.17 3kuwB1 GLY 69 HA2 0.01 0.17 0.85 -0.51 4.01 4.53 3kuwB1 GLY 69 HA3 0.19 -0.00 0.36 -0.51 4.01 4.05 3kuwB1 THR 70 H -0.05 0.73 0.35 -0.55 8.28 8.76 3kuwB1 THR 70 HA 0.02 0.22 0.92 -0.75 4.39 4.79 3kuwB1 THR 70 HB 0.00 -0.01 0.02 -0.04 4.32 4.30 3kuwB1 THR 70 HG23 -0.01 0.01 -0.23 -0.04 1.22 0.96 3kuwB1 ALA 71 H 0.04 0.31 0.25 -0.55 8.40 8.45 3kuwB1 ALA 71 HA 0.06 0.09 0.50 -0.75 4.34 4.24 3kuwB1 ALA 71 HB3 0.04 0.03 -0.08 -0.04 1.41 1.36 3kuwB1 ILE 72 H 0.07 0.33 0.20 -0.55 8.25 8.31 3kuwB1 ILE 72 HA 0.17 0.26 0.77 -0.75 4.18 4.63 3kuwB1 ILE 72 HB 0.10 0.02 -0.07 -0.04 1.89 1.89 3kuwB1 ILE 72 HG12 -0.01 -0.06 -0.11 -0.04 1.49 1.27 3kuwB1 ILE 72 HG13 0.05 0.08 0.09 -0.04 1.21 1.39 3kuwB1 ILE 72 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.82 3kuwB1 ILE 72 HD13 -0.18 -0.01 -0.05 -0.04 0.88 0.59 3kuwB1 CYS 73 H 0.08 0.56 0.18 -0.55 8.50 8.77 3kuwB1 CYS 73 HA 0.04 0.15 0.76 -0.75 4.58 4.77 3kuwB1 CYS 73 HB2 0.05 0.03 -0.18 -0.04 2.97 2.83 3kuwB1 CYS 73 HB3 0.05 -0.08 0.22 -0.04 2.97 3.12 3kuwB1 VAL 74 H 0.03 0.27 0.12 -0.55 8.24 8.11 3kuwB1 VAL 74 HA 0.04 0.30 1.08 -0.75 4.13 4.80 3kuwB1 VAL 74 HB 0.02 0.08 -0.08 -0.04 2.12 2.10 3kuwB1 VAL 74 HG13 0.03 -0.05 -0.40 -0.04 0.97 0.50 3kuwB1 VAL 74 HG23 -0.02 -0.02 -0.18 -0.04 0.95 0.70 3kuwB1 THR 75 H 0.05 0.37 0.35 -0.55 8.28 8.50 3kuwB1 THR 75 HA 0.06 0.15 0.81 -0.75 4.39 4.66 3kuwB1 THR 75 HB 0.06 0.03 0.06 -0.04 4.32 4.43 3kuwB1 THR 75 HG23 0.04 0.03 0.05 -0.04 1.22 1.31 3kuwB1 HIS 76 H 0.12 0.23 0.08 -0.55 8.41 8.31 3kuwB1 HIS 76 HA 0.03 0.34 0.65 -0.75 4.63 4.90 3kuwB1 HIS 76 HB2 0.01 -0.00 -0.02 -0.04 3.26 3.22 3kuwB1 HIS 76 HB3 0.02 -0.03 0.18 -0.04 3.20 3.32 3kuwB1 HIS 76 HD2 0.06 0.28 0.17 -0.04 6.97 7.43 3kuwB1 HIS 76 HE1 0.00 0.12 -0.10 -0.04 7.75 7.73 3kuwB1 THR 77 H 0.15 0.56 0.02 -0.55 8.28 8.46 3kuwB1 THR 77 HA 0.02 0.14 0.53 -0.75 4.39 4.32 3kuwB1 THR 77 HB 0.03 0.02 0.05 -0.04 4.32 4.37 3kuwB1 THR 77 HG23 0.05 -0.02 -0.16 -0.04 1.22 1.05 3kuwB1 ALA 78 H 0.04 0.32 0.12 -0.55 8.40 8.33 3kuwB1 ALA 78 HA -0.03 0.10 0.65 -0.75 4.34 4.31 3kuwB1 ALA 78 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.36 3kuwB1 ALA 79 H -0.02 0.16 0.15 -0.55 8.40 8.14 3kuwB1 ALA 79 HA -0.01 0.20 0.79 -0.75 4.34 4.56 3kuwB1 ALA 79 HB3 -0.01 0.00 -0.02 -0.04 1.41 1.34 3kuwB1 THR 80 H 0.13 0.13 0.14 -0.55 8.28 8.13 3kuwB1 THR 80 HA 0.02 0.26 0.98 -0.75 4.39 4.90 3kuwB1 THR 80 HB 0.14 -0.09 0.08 -0.04 4.32 4.41 3kuwB1 THR 80 HG23 -0.09 0.04 -0.19 -0.04 1.22 0.94 3kuwB1 PRO 81 HA 0.03 0.24 0.78 -0.51 4.44 4.98 3kuwB1 PRO 81 HB2 -0.01 0.16 0.07 -0.04 2.28 2.46 3kuwB1 PRO 81 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 3kuwB1 PRO 81 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 3kuwB1 PRO 81 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 3kuwB1 PRO 81 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 3kuwB1 PRO 81 HD3 0.01 0.16 0.16 -0.04 3.65 3.93 3kuwB1 PRO 82 HA -0.12 0.09 0.35 -0.51 4.44 4.25 3kuwB1 PRO 82 HB2 -0.04 -0.01 -0.03 -0.04 2.28 2.17 3kuwB1 PRO 82 HB3 -0.09 -0.05 -0.31 -0.04 2.02 1.54 3kuwB1 PRO 82 HG2 0.00 0.00 -0.01 -0.04 2.03 1.99 3kuwB1 PRO 82 HG3 -0.02 0.08 -0.18 -0.04 2.03 1.87 3kuwB1 PRO 82 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 3kuwB1 PRO 82 HD3 0.04 0.18 0.11 -0.04 3.65 3.94 3kuwB1 GLY 83 H -0.16 0.65 0.25 -0.55 8.43 8.62 3kuwB1 GLY 83 HA2 -0.11 -0.04 0.33 -0.51 4.01 3.68 3kuwB1 GLY 83 HA3 -0.07 0.12 0.60 -0.51 4.01 4.14 3kuwB1 LEU 84 H -0.10 0.41 -0.27 -0.55 8.37 7.87 3kuwB1 LEU 84 HA -0.08 0.12 0.84 -0.75 4.35 4.47 3kuwB1 LEU 84 HB2 -0.09 0.15 0.08 -0.04 1.64 1.75 3kuwB1 LEU 84 HB3 -0.08 0.06 -0.03 -0.04 1.64 1.55 3kuwB1 LEU 84 HG -0.04 0.19 0.12 -0.04 1.64 1.88 3kuwB1 LEU 84 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.81 3kuwB1 LEU 84 HD23 -0.03 -0.02 0.05 -0.04 0.89 0.84 3kuwB1 THR 85 H -0.08 0.20 0.12 -0.55 8.28 7.97 3kuwB1 THR 85 HA -0.16 0.17 0.66 -0.75 4.39 4.31 3kuwB1 THR 85 HB -0.06 -0.01 0.03 -0.04 4.32 4.24 3kuwB1 THR 85 HG23 -0.09 -0.02 -0.31 -0.04 1.22 0.77 3kuwB1 VAL 86 H -0.13 0.69 0.27 -0.55 8.24 8.51 3kuwB1 VAL 86 HA -0.02 0.22 0.93 -0.75 4.13 4.51 3kuwB1 VAL 86 HB -0.07 0.05 0.14 -0.04 2.12 2.20 3kuwB1 VAL 86 HG13 0.09 -0.03 -0.20 -0.04 0.97 0.79 3kuwB1 VAL 86 HG23 -0.28 -0.01 -0.11 -0.04 0.95 0.51 3kuwB1 THR 87 H 0.04 0.64 0.30 -0.55 8.28 8.72 3kuwB1 THR 87 HA -0.02 0.30 0.96 -0.75 4.39 4.88 3kuwB1 THR 87 HB 0.02 -0.07 0.12 -0.04 4.32 4.36 3kuwB1 THR 87 HG23 -0.01 -0.01 -0.26 -0.04 1.22 0.90 3kuwB1 VAL 88 H 0.04 0.64 0.25 -0.55 8.24 8.62 3kuwB1 VAL 88 HA 0.05 0.21 1.03 -0.75 4.13 4.68 3kuwB1 VAL 88 HB 0.05 -0.02 0.12 -0.04 2.12 2.23 3kuwB1 VAL 88 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 3kuwB1 VAL 88 HG23 0.06 0.00 -0.17 -0.04 0.95 0.81 3kuwB1 THR 89 H 0.05 0.54 0.29 -0.55 8.28 8.61 3kuwB1 THR 89 HA 0.07 0.31 0.99 -0.75 4.39 5.01 3kuwB1 THR 89 HB 0.05 -0.06 0.12 -0.04 4.32 4.39 3kuwB1 THR 89 HG23 0.04 0.00 -0.13 -0.04 1.22 1.09 3kuwB1 ALA 90 H 0.16 0.70 0.31 -0.55 8.40 9.03 3kuwB1 ALA 90 HA 0.18 0.25 1.11 -0.75 4.34 5.12 3kuwB1 ALA 90 HB3 0.04 -0.01 -0.06 -0.04 1.41 1.33 3kuwB1 GLU 91 H 0.32 0.78 0.34 -0.55 8.60 9.49 3kuwB1 GLU 91 HA 0.20 0.40 1.05 -0.75 4.29 5.19 3kuwB1 GLU 91 HB2 0.09 -0.06 -0.13 -0.04 2.09 1.96 3kuwB1 GLU 91 HB3 0.11 -0.10 0.12 -0.04 1.99 2.08 3kuwB1 GLU 91 HG2 0.02 0.02 -0.16 -0.04 2.34 2.18 3kuwB1 GLU 91 HG3 -0.00 0.11 -0.35 -0.04 2.34 2.06 3kuwB1 LEU 92 H 0.13 0.51 0.20 -0.55 8.37 8.67 3kuwB1 LEU 92 HA -0.58 0.10 0.61 -0.75 4.35 3.73 3kuwB1 LEU 92 HB2 -0.32 0.04 0.01 -0.04 1.64 1.33 3kuwB1 LEU 92 HB3 -0.10 0.05 0.13 -0.04 1.64 1.69 3kuwB1 LEU 92 HG -0.35 -0.10 -0.31 -0.04 1.64 0.83 3kuwB1 LEU 92 HD13 -1.09 0.07 -0.01 -0.04 0.93 -0.14 3kuwB1 LEU 92 HD23 -0.23 0.02 -0.50 -0.04 0.89 0.14 3kuwB1 ARG 93 H -0.32 0.77 0.52 -0.55 8.46 8.87 3kuwB1 ARG 93 HA -0.08 0.11 0.74 -0.75 4.34 4.35 3kuwB1 ARG 93 HB2 -0.12 0.01 -0.12 -0.04 1.90 1.63 3kuwB1 ARG 93 HB3 -0.06 -0.03 -0.08 -0.04 1.80 1.59 3kuwB1 ARG 93 HG2 -0.00 0.01 -0.07 -0.04 1.67 1.56 3kuwB1 ARG 93 HG3 0.01 -0.06 -0.15 -0.04 1.67 1.44 3kuwB1 ARG 93 HD2 0.05 0.03 -0.22 -0.04 3.22 3.03 3kuwB1 ARG 93 HD3 0.01 -0.03 -0.21 -0.04 3.22 2.94 3kuwB1 SER 94 H -0.30 0.33 0.29 -0.55 8.46 8.24 3kuwB1 SER 94 HA -0.14 0.11 0.49 -0.75 4.49 4.19 3kuwB1 SER 94 HB2 -0.09 0.03 0.04 -0.04 3.95 3.89 3kuwB1 SER 94 HB3 -0.09 0.15 -0.18 -0.04 3.93 3.77 3kuwB1 VAL 95 H -0.12 0.29 0.16 -0.55 8.24 8.02 3kuwB1 VAL 95 HA -0.14 0.30 0.91 -0.75 4.13 4.44 3kuwB1 VAL 95 HB -0.11 -0.02 0.14 -0.04 2.12 2.09 3kuwB1 VAL 95 HG13 -0.08 0.01 -0.06 -0.04 0.97 0.79 3kuwB1 VAL 95 HG23 -0.22 -0.01 -0.17 -0.04 0.95 0.52 3kuwB1 GLU 96 H -0.07 0.78 0.10 -0.55 8.60 8.87 3kuwB1 GLU 96 HA -0.04 0.12 0.67 -0.75 4.29 4.29 3kuwB1 GLU 96 HB2 -0.05 -0.02 0.00 -0.04 2.09 1.98 3kuwB1 GLU 96 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.94 3kuwB1 GLU 96 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 3kuwB1 GLU 96 HG3 -0.04 0.10 0.18 -0.04 2.34 2.54 3kuwB1 GLY 97 H -0.02 0.17 0.05 -0.55 8.43 8.07 3kuwB1 GLY 97 HA2 -0.01 0.07 0.33 -0.51 4.01 3.89 3kuwB1 GLY 97 HA3 -0.01 -0.01 0.53 -0.51 4.01 4.01 3kuwB1 ARG 98 H -0.01 0.12 0.26 -0.55 8.46 8.28 3kuwB1 ARG 98 HA -0.00 0.13 0.49 -0.75 4.34 4.20 3kuwB1 ARG 98 HB2 0.00 0.09 0.22 -0.04 1.90 2.17 3kuwB1 ARG 98 HB3 0.00 -0.03 0.15 -0.04 1.80 1.88 3kuwB1 ARG 98 HG2 -0.00 -0.02 0.07 -0.04 1.67 1.68 3kuwB1 ARG 98 HG3 -0.00 -0.04 -0.24 -0.04 1.67 1.35 3kuwB1 ARG 98 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 3kuwB1 ARG 98 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 3kuwB1 ARG 99 H -0.02 0.39 -0.19 -0.55 8.46 8.09 3kuwB1 ARG 99 HA -0.02 0.29 0.94 -0.75 4.34 4.80 3kuwB1 ARG 99 HB2 -0.02 -0.06 0.07 -0.04 1.90 1.85 3kuwB1 ARG 99 HB3 -0.03 0.05 0.15 -0.04 1.80 1.93 3kuwB1 ARG 99 HG2 -0.05 -0.03 -0.26 -0.04 1.67 1.29 3kuwB1 ARG 99 HG3 -0.02 0.06 0.02 -0.04 1.67 1.69 3kuwB1 ARG 99 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 3kuwB1 ARG 99 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3kuwB1 LEU 100 H -0.01 0.49 0.33 -0.55 8.37 8.63 3kuwB1 LEU 100 HA -0.22 0.30 0.92 -0.75 4.35 4.60 3kuwB1 LEU 100 HB2 0.14 -0.08 0.08 -0.04 1.64 1.73 3kuwB1 LEU 100 HB3 -0.43 0.02 0.04 -0.04 1.64 1.23 3kuwB1 LEU 100 HG -0.14 0.05 -0.02 -0.04 1.64 1.50 3kuwB1 LEU 100 HD13 0.02 -0.02 -0.30 -0.04 0.93 0.58 3kuwB1 LEU 100 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 3kuwB1 SER 101 H -0.37 0.62 0.34 -0.55 8.46 8.50 3kuwB1 SER 101 HA -0.04 0.27 1.16 -0.75 4.49 5.13 3kuwB1 SER 101 HB2 -0.13 -0.07 0.06 -0.04 3.95 3.77 3kuwB1 SER 101 HB3 -0.04 0.02 0.03 -0.04 3.93 3.90 3kuwB1 TRP 102 H 0.20 0.54 0.41 -0.55 7.97 8.57 3kuwB1 TRP 102 HA 0.04 0.24 0.93 -0.75 4.62 5.09 3kuwB1 TRP 102 HB2 0.08 0.01 0.12 -0.04 3.23 3.40 3kuwB1 TRP 102 HB3 0.09 0.04 -0.14 -0.04 3.23 3.18 3kuwB1 TRP 102 HD1 -0.14 0.06 -0.34 -0.04 7.22 6.76 3kuwB1 TRP 102 HE1 -0.06 -0.01 -0.20 -0.04 10.20 9.89 3kuwB1 TRP 102 HE3 0.12 0.05 -0.39 -0.04 7.59 7.33 3kuwB1 TRP 102 HZ2 -0.09 0.04 -0.13 -0.04 7.44 7.21 3kuwB1 TRP 102 HZ3 0.32 0.07 -0.29 -0.04 7.13 7.20 3kuwB1 TRP 102 HH2 -0.28 0.05 -0.17 -0.04 7.19 6.74 3kuwB1 ARG 103 H 0.22 0.63 0.37 -0.55 8.46 9.12 3kuwB1 ARG 103 HA 0.14 0.22 1.05 -0.75 4.34 4.99 3kuwB1 ARG 103 HB2 0.07 -0.02 0.13 -0.04 1.90 2.04 3kuwB1 ARG 103 HB3 0.10 -0.01 0.19 -0.04 1.80 2.03 3kuwB1 ARG 103 HG2 0.08 -0.03 -0.07 -0.04 1.67 1.61 3kuwB1 ARG 103 HG3 0.08 0.14 0.21 -0.04 1.67 2.06 3kuwB1 ARG 103 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 3kuwB1 ARG 103 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.20 3kuwB1 VAL 104 H 0.12 0.56 0.29 -0.55 8.24 8.66 3kuwB1 VAL 104 HA 0.11 0.40 1.09 -0.75 4.13 4.98 3kuwB1 VAL 104 HB 0.03 0.01 -0.03 -0.04 2.12 2.09 3kuwB1 VAL 104 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 3kuwB1 VAL 104 HG23 0.06 -0.03 -0.34 -0.04 0.95 0.59 3kuwB1 SER 105 H 0.06 0.53 0.36 -0.55 8.46 8.86 3kuwB1 SER 105 HA 0.06 0.15 1.00 -0.75 4.49 4.94 3kuwB1 SER 105 HB2 0.06 0.00 -0.19 -0.04 3.95 3.79 3kuwB1 SER 105 HB3 0.06 -0.04 -0.03 -0.04 3.93 3.88 3kuwB1 ALA 106 H 0.07 0.63 0.43 -0.55 8.40 8.98 3kuwB1 ALA 106 HA 0.08 0.39 0.91 -0.75 4.34 4.97 3kuwB1 ALA 106 HB3 0.08 -0.00 -0.06 -0.04 1.41 1.39 3kuwB1 HIS 107 H 0.13 0.60 0.36 -0.55 8.41 8.95 3kuwB1 HIS 107 HA 0.03 0.13 0.91 -0.75 4.63 4.95 3kuwB1 HIS 107 HB2 0.02 0.02 -0.07 -0.04 3.26 3.19 3kuwB1 HIS 107 HB3 0.01 0.02 0.10 -0.04 3.20 3.28 3kuwB1 HIS 107 HD2 0.02 -0.02 -0.06 -0.04 6.97 6.86 3kuwB1 HIS 107 HE1 0.00 0.17 -0.49 -0.04 7.75 7.39 3kuwB1 ASP 108 H -0.19 0.54 0.22 -0.55 8.40 8.43 3kuwB1 ASP 108 HA 0.01 0.42 1.22 -0.75 4.63 5.53 3kuwB1 ASP 108 HB2 -0.05 0.03 0.08 -0.04 2.71 2.73 3kuwB1 ASP 108 HB3 -0.02 -0.00 -0.06 -0.04 2.70 2.58 3kuwB1 GLY 109 H 0.45 0.08 -0.26 -0.55 8.43 8.15 3kuwB1 GLY 109 HA2 0.19 0.02 0.29 -0.51 4.01 4.01 3kuwB1 GLY 109 HA3 0.06 0.16 0.68 -0.51 4.01 4.40 3kuwB1 VAL 110 H -0.06 -0.05 -0.46 -0.55 8.24 7.12 3kuwB1 VAL 110 HA 0.02 0.21 0.83 -0.75 4.13 4.43 3kuwB1 VAL 110 HB -0.05 -0.04 0.07 -0.04 2.12 2.06 3kuwB1 VAL 110 HG13 -0.02 0.00 -0.06 -0.04 0.97 0.85 3kuwB1 VAL 110 HG23 -0.01 0.03 -0.11 -0.04 0.95 0.81 3kuwB1 ASP 111 H -0.22 0.05 0.11 -0.55 8.40 7.79 3kuwB1 ASP 111 HA -0.17 0.21 0.86 -0.75 4.63 4.77 3kuwB1 ASP 111 HB2 -0.10 -0.06 -0.07 -0.04 2.71 2.45 3kuwB1 ASP 111 HB3 -0.08 0.20 0.03 -0.04 2.70 2.81 3kuwB1 GLU 112 H -0.13 0.17 0.14 -0.55 8.60 8.23 3kuwB1 GLU 112 HA -0.03 0.12 0.86 -0.75 4.29 4.49 3kuwB1 GLU 112 HB2 0.17 0.04 0.15 -0.04 2.09 2.41 3kuwB1 GLU 112 HB3 0.04 0.00 0.18 -0.04 1.99 2.17 3kuwB1 GLU 112 HG2 0.05 0.01 -0.05 -0.04 2.34 2.31 3kuwB1 GLU 112 HG3 0.05 -0.08 -0.21 -0.04 2.34 2.07 3kuwB1 ILE 113 H 0.05 0.75 0.32 -0.55 8.25 8.82 3kuwB1 ILE 113 HA 0.07 0.19 0.92 -0.75 4.18 4.61 3kuwB1 ILE 113 HB 0.24 0.10 0.07 -0.04 1.89 2.26 3kuwB1 ILE 113 HG12 0.09 -0.09 -0.45 -0.04 1.49 1.00 3kuwB1 ILE 113 HG13 0.11 0.05 -0.24 -0.04 1.21 1.09 3kuwB1 ILE 113 HG23 0.02 0.00 -0.30 -0.04 0.93 0.61 3kuwB1 ILE 113 HD13 0.21 0.00 -0.16 -0.04 0.88 0.90 3kuwB1 GLY 114 H 0.08 0.24 0.21 -0.55 8.43 8.41 3kuwB1 GLY 114 HA2 0.08 -0.05 0.33 -0.51 4.01 3.86 3kuwB1 GLY 114 HA3 0.07 0.24 0.36 -0.51 4.01 4.17 3kuwB1 SER 115 H 0.05 0.20 0.33 -0.55 8.46 8.49 3kuwB1 SER 115 HA 0.05 0.13 0.48 -0.75 4.49 4.39 3kuwB1 SER 115 HB2 0.06 0.20 0.38 -0.04 3.95 4.55 3kuwB1 SER 115 HB3 0.06 0.00 0.20 -0.04 3.93 4.15 3kuwB1 GLY 116 H 0.06 0.75 0.40 -0.55 8.43 9.09 3kuwB1 GLY 116 HA2 0.05 -0.02 0.33 -0.51 4.01 3.87 3kuwB1 GLY 116 HA3 0.05 0.32 1.10 -0.51 4.01 4.97 3kuwB1 THR 117 H 0.07 0.52 0.37 -0.55 8.28 8.70 3kuwB1 THR 117 HA 0.14 0.28 1.26 -0.75 4.39 5.31 3kuwB1 THR 117 HB 0.09 0.05 0.07 -0.04 4.32 4.49 3kuwB1 THR 117 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.15 3kuwB1 HIS 118 H 0.27 0.61 0.35 -0.55 8.41 9.09 3kuwB1 HIS 118 HA 0.08 0.21 0.84 -0.75 4.63 5.01 3kuwB1 HIS 118 HB2 0.03 -0.04 -0.18 -0.04 3.26 3.04 3kuwB1 HIS 118 HB3 0.10 -0.03 -0.03 -0.04 3.20 3.20 3kuwB1 HIS 118 HD2 -0.32 -0.01 -0.19 -0.04 6.97 6.40 3kuwB1 HIS 118 HE1 -0.02 -0.12 0.05 -0.04 7.75 7.62 3kuwB1 GLU 119 H -0.13 0.52 0.35 -0.55 8.60 8.79 3kuwB1 GLU 119 HA 0.03 0.34 1.07 -0.75 4.29 4.99 3kuwB1 GLU 119 HB2 -0.02 -0.09 0.06 -0.04 2.09 2.00 3kuwB1 GLU 119 HB3 -0.02 0.08 0.06 -0.04 1.99 2.06 3kuwB1 GLU 119 HG2 0.00 0.01 -0.07 -0.04 2.34 2.24 3kuwB1 GLU 119 HG3 0.00 0.04 0.06 -0.04 2.34 2.40 3kuwB1 ARG 120 H 0.02 0.73 0.45 -0.55 8.46 9.11 3kuwB1 ARG 120 HA -0.07 0.17 1.13 -0.75 4.34 4.81 3kuwB1 ARG 120 HB2 0.17 -0.01 -0.04 -0.04 1.90 1.97 3kuwB1 ARG 120 HB3 0.02 0.03 0.02 -0.04 1.80 1.83 3kuwB1 ARG 120 HG2 -0.25 0.01 -0.22 -0.04 1.67 1.17 3kuwB1 ARG 120 HG3 -0.07 -0.03 -0.33 -0.04 1.67 1.20 3kuwB1 ARG 120 HD2 -0.08 -0.02 -0.18 -0.04 3.22 2.90 3kuwB1 ARG 120 HD3 0.05 0.04 -0.25 -0.04 3.22 3.02 3kuwB1 ALA 121 H -0.02 0.52 0.35 -0.55 8.40 8.71 3kuwB1 ALA 121 HA -0.00 0.34 0.86 -0.75 4.34 4.78 3kuwB1 ALA 121 HB3 -0.02 -0.00 -0.03 -0.04 1.41 1.32 3kuwB1 VAL 122 H 0.00 0.61 0.31 -0.55 8.24 8.61 3kuwB1 VAL 122 HA -0.01 0.21 0.74 -0.75 4.13 4.32 3kuwB1 VAL 122 HB 0.01 -0.10 0.19 -0.04 2.12 2.18 3kuwB1 VAL 122 HG13 0.01 0.01 0.01 -0.04 0.97 0.96 3kuwB1 VAL 122 HG23 0.02 0.07 0.04 -0.04 0.95 1.04 3kuwB1 ILE 123 H -0.02 0.60 0.28 -0.55 8.25 8.55 3kuwB1 ILE 123 HA 0.02 0.15 0.71 -0.75 4.18 4.31 3kuwB1 ILE 123 HB -0.04 -0.01 -0.07 -0.04 1.89 1.73 3kuwB1 ILE 123 HG12 -0.15 0.02 -0.34 -0.04 1.49 0.99 3kuwB1 ILE 123 HG13 -0.06 -0.16 -0.35 -0.04 1.21 0.60 3kuwB1 ILE 123 HG23 -0.21 0.04 -0.21 -0.04 0.93 0.51 3kuwB1 ILE 123 HD13 -0.48 0.02 -0.20 -0.04 0.88 0.18 3kuwB1 HIS 124 H 0.16 0.18 0.10 -0.55 8.41 8.31 3kuwB1 HIS 124 HA 0.02 0.23 0.77 -0.75 4.63 4.90 3kuwB1 HIS 124 HB2 0.03 0.10 0.10 -0.04 3.26 3.44 3kuwB1 HIS 124 HB3 0.05 -0.05 0.20 -0.04 3.20 3.36 3kuwB1 HIS 124 HD2 0.02 0.06 0.01 -0.04 6.97 7.02 3kuwB1 HIS 124 HE1 0.02 0.02 0.04 -0.04 7.75 7.78 3kuwB1 LEU 125 H 0.20 0.70 0.28 -0.55 8.37 9.01 3kuwB1 LEU 125 HA 0.15 0.02 0.20 -0.75 4.35 3.97 3kuwB1 LEU 125 HB2 0.11 0.14 0.15 -0.04 1.64 2.00 3kuwB1 LEU 125 HB3 0.10 0.00 -0.04 -0.04 1.64 1.65 3kuwB1 LEU 125 HG 0.04 -0.03 -0.19 -0.04 1.64 1.43 3kuwB1 LEU 125 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 3kuwB1 LEU 125 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.80 3kuwB1 GLU 126 H 0.28 0.19 0.01 -0.55 8.60 8.53 3kuwB1 GLU 126 HA 0.04 0.09 0.47 -0.75 4.29 4.14 3kuwB1 GLU 126 HB2 0.25 -0.03 0.11 -0.04 2.09 2.39 3kuwB1 GLU 126 HB3 -0.05 0.06 -0.13 -0.04 1.99 1.82 3kuwB1 GLU 126 HG2 0.04 0.03 0.04 -0.04 2.34 2.41 3kuwB1 GLU 126 HG3 0.10 0.00 0.06 -0.04 2.34 2.45 3kuwB1 LYS 127 H -0.56 0.09 -0.21 -0.55 8.42 7.18 3kuwB1 LYS 127 HA -0.17 0.08 0.49 -0.75 4.32 3.97 3kuwB1 LYS 127 HB2 -0.61 -0.01 0.08 -0.04 1.87 1.29 3kuwB1 LYS 127 HB3 -0.24 0.07 0.11 -0.04 1.79 1.69 3kuwB1 LYS 127 HG2 -0.04 0.02 -0.17 -0.04 1.46 1.23 3kuwB1 LYS 127 HG3 -0.09 0.01 0.02 -0.04 1.46 1.36 3kuwB1 LYS 127 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 3kuwB1 LYS 127 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 3kuwB1 LYS 127 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 3kuwB1 LYS 127 HE3 -0.20 -0.04 0.02 -0.04 2.99 2.73 3kuwB1 PHE 128 H 0.13 0.58 -0.05 -0.55 8.34 8.45 3kuwB1 PHE 128 HA -0.03 0.05 0.56 -0.75 4.62 4.45 3kuwB1 PHE 128 HB2 0.01 -0.04 0.05 -0.04 3.15 3.13 3kuwB1 PHE 128 HB3 0.01 0.07 0.05 -0.04 3.06 3.15 3kuwB1 PHE 128 HD2 0.00 0.01 -0.11 -0.04 7.28 7.14 3kuwB1 PHE 128 HE2 -0.00 0.02 -0.06 -0.04 7.38 7.29 3kuwB1 PHE 128 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 3kuwB1 ASN 129 H 0.12 0.68 -0.01 -0.55 8.53 8.78 3kuwB1 ASN 129 HA -0.09 0.01 0.48 -0.75 4.76 4.41 3kuwB1 ASN 129 HB2 0.02 0.00 0.16 -0.04 2.88 3.02 3kuwB1 ASN 129 HB3 -0.00 0.00 0.02 -0.04 2.79 2.77 3kuwB1 ASN 129 HD21 0.08 -0.07 -0.09 -0.04 7.03 6.92 3kuwB1 ASN 129 HD22 0.06 -0.07 -0.13 -0.04 7.74 7.56 3kuwB1 ALA 130 H -0.06 0.49 -0.22 -0.55 8.40 8.06 3kuwB1 ALA 130 HA -0.06 0.03 0.38 -0.75 4.34 3.93 3kuwB1 ALA 130 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 3kuwB1 LYS 131 H -0.14 0.41 -0.19 -0.55 8.42 7.94 3kuwB1 LYS 131 HA -0.09 0.05 0.41 -0.75 4.32 3.93 3kuwB1 LYS 131 HB2 -0.21 0.10 0.19 -0.04 1.87 1.90 3kuwB1 LYS 131 HB3 -0.12 -0.04 0.01 -0.04 1.79 1.60 3kuwB1 LYS 131 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.35 3kuwB1 LYS 131 HG3 -0.07 0.19 0.11 -0.04 1.46 1.64 3kuwB1 LYS 131 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.58 3kuwB1 LYS 131 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 3kuwB1 LYS 131 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3kuwB1 LYS 131 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3kuwB1 VAL 132 H -0.37 0.59 -0.07 -0.55 8.24 7.84 3kuwB1 VAL 132 HA -0.22 0.02 0.42 -0.75 4.13 3.60 3kuwB1 VAL 132 HB -0.53 0.13 0.17 -0.04 2.12 1.85 3kuwB1 VAL 132 HG13 -0.12 -0.00 -0.17 -0.04 0.97 0.64 3kuwB1 VAL 132 HG23 -0.42 -0.02 0.02 -0.04 0.95 0.48 3kuwB1 ARG 133 H -0.13 0.60 -0.15 -0.55 8.46 8.23 3kuwB1 ARG 133 HA -0.06 -0.03 0.40 -0.75 4.34 3.90 3kuwB1 GLN 134 H -0.08 0.29 -0.60 -0.55 8.47 7.53 3kuwB1 GLN 134 HA -0.04 0.12 0.63 -0.75 4.36 4.31 3kuwB1 GLN 134 HB2 -0.06 0.12 0.12 -0.04 2.15 2.29 3kuwB1 GLN 134 HB3 -0.04 -0.07 0.10 -0.04 2.02 1.96 3kuwB1 GLN 134 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.30 3kuwB1 GLN 134 HG3 -0.05 0.04 -0.02 -0.04 2.39 2.32 3kuwB1 GLN 134 HE21 -0.03 -0.07 -0.04 -0.04 6.97 6.79 3kuwB1 GLN 134 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 3kuwB1 LYS 135 H -0.07 0.38 -0.09 -0.55 8.42 8.08 3kuwB1 LYS 135 HA -0.03 0.19 0.90 -0.75 4.32 4.63 3kuwB1 LYS 135 HB2 -0.03 -0.07 0.16 -0.04 1.87 1.89 3kuwB1 LYS 135 HB3 -0.04 -0.02 0.10 -0.04 1.79 1.78 3kuwB1 LYS 135 HG2 -0.06 0.17 0.07 -0.04 1.46 1.60 3kuwB1 LYS 135 HG3 -0.03 -0.05 -0.09 -0.04 1.46 1.25 3kuwB1 LYS 135 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 3kuwB1 LYS 135 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 3kuwB1 LYS 135 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3kuwB1 LYS 135 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 3kuwB1 THR 136 H -0.04 0.20 -0.27 -0.55 8.28 7.62 3kuwB1 THR 136 HA -0.03 -0.01 0.40 -0.75 4.39 4.01 3kuwB1 THR 136 HB -0.03 0.11 0.11 -0.04 4.32 4.47 3kuwB1 THR 136 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.13 3kuwB1 PRO 137 HA -0.01 0.17 0.22 -0.51 4.44 4.31 3kuwB1 PRO 137 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.29 3kuwB1 PRO 137 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 3kuwB1 PRO 137 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.04 3kuwB1 PRO 137 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 3kuwB1 PRO 137 HD2 -0.01 0.05 0.13 -0.04 3.68 3.80 3kuwB1 PRO 137 HD3 -0.02 0.15 0.20 -0.04 3.65 3.95