============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 3 1.000 -24.238 -0.098 8.439 -99.200 -91.000 PHE 8 1.000 -23.681 -18.743 5.308 -99.200 -91.000 PHE 12 1.000 -25.756 -17.346 -7.325 -99.200 -91.000 TYR 34 0.840 -12.362 -1.589 17.835 -99.200 -91.000 PHE 50 1.000 9.126 -5.306 8.038 -99.200 -91.000 TYR 57 0.840 -15.130 -11.667 7.056 -99.200 -91.000 PHE 62 1.000 -8.768 -7.585 4.410 -99.200 -91.000 TRP 65 1.040 5.599 -5.896 3.948 -99.200 -91.000 TRP6 65 1.020 6.275 -8.066 4.583 -99.200 -91.000 TRP 77 1.040 6.567 -7.956 1.092 -99.200 -91.000 TRP6 77 1.020 7.636 -6.298 -0.202 -99.200 -91.000 HIS 79 0.900 6.631 -19.250 -2.587 -99.200 -91.000 TYR 80 0.840 2.999 -15.845 3.610 -99.200 -91.000 TYR 81 0.840 4.516 -9.842 -4.482 -99.200 -91.000 PHE 89 1.000 0.424 3.374 -0.962 -99.200 -91.000 TRP 120 1.040 -2.839 -1.726 -8.809 -99.200 -91.000 TRP6 120 1.020 -0.981 -2.982 -8.079 -99.200 -91.000 PHE 123 1.000 -10.451 3.609 0.815 -99.200 -91.000 HIS 145 0.900 -4.658 13.436 -12.723 -99.200 -91.000 TRP 152 1.040 -4.269 4.205 -9.616 -99.200 -91.000 TRP6 152 1.020 -2.271 4.586 -8.424 -99.200 -91.000 PHE 153 1.000 -12.678 5.787 -8.372 -99.200 -91.000 TYR 166 0.840 -21.430 1.836 4.335 -99.200 -91.000 TRP 171 1.040 -18.619 4.753 -4.704 -99.200 -91.000 TRP6 171 1.020 -17.982 6.137 -6.506 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5uA4 GLY 2 H -0.10 0.20 0.08 -0.55 8.43 8.06 2k5uA4 GLY 2 HA2 -0.19 -0.09 0.20 -0.51 4.01 3.41 2k5uA4 GLY 2 HA3 -0.50 -0.10 0.12 -0.51 4.01 3.02 2k5uA4 LEU 3 H -0.28 -0.04 0.12 -0.55 8.37 7.63 2k5uA4 LEU 3 HA -0.11 0.28 0.84 -0.75 4.35 4.60 2k5uA4 LEU 3 HB2 -0.02 -0.00 0.02 -0.04 1.64 1.60 2k5uA4 LEU 3 HB3 -0.06 0.05 0.01 -0.04 1.64 1.60 2k5uA4 LEU 3 HG 0.09 -0.12 0.08 -0.04 1.64 1.65 2k5uA4 LEU 3 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 2k5uA4 LEU 3 HD23 0.01 -0.00 0.04 -0.04 0.89 0.89 2k5uA4 PHE 4 H -0.34 -0.13 0.08 -0.55 8.34 7.40 2k5uA4 PHE 4 HA -0.00 0.07 0.45 -0.75 4.62 4.38 2k5uA4 PHE 4 HB2 -0.02 -0.10 0.17 -0.04 3.15 3.17 2k5uA4 PHE 4 HB3 -0.03 0.01 0.12 -0.04 3.06 3.12 2k5uA4 PHE 4 HD2 -0.03 0.02 -0.10 -0.04 7.28 7.12 2k5uA4 PHE 4 HE2 -0.12 0.02 -0.03 -0.04 7.38 7.21 2k5uA4 PHE 4 HZ -1.02 -0.02 -0.02 -0.04 7.32 6.22 2k5uA4 ALA 5 H 0.28 0.06 0.15 -0.55 8.40 8.34 2k5uA4 ALA 5 HA 0.15 -0.04 0.33 -0.75 4.34 4.02 2k5uA4 ALA 5 HB3 0.21 0.06 0.02 -0.04 1.41 1.66 2k5uA4 SER 6 H 0.07 -0.10 -0.22 -0.55 8.46 7.66 2k5uA4 SER 6 HA 0.02 -0.00 0.28 -0.75 4.49 4.03 2k5uA4 SER 6 HB2 0.02 -0.06 -0.29 -0.04 3.95 3.58 2k5uA4 SER 6 HB3 0.01 0.09 0.10 -0.04 3.93 4.08 2k5uA4 LYS 7 H 0.01 -0.00 0.10 -0.55 8.42 7.97 2k5uA4 LYS 7 HA 0.03 0.27 0.61 -0.75 4.32 4.47 2k5uA4 LYS 7 HB2 0.07 0.01 0.17 -0.04 1.87 2.08 2k5uA4 LYS 7 HB3 0.02 0.18 -0.14 -0.04 1.79 1.82 2k5uA4 LYS 7 HG2 0.04 -0.05 -0.11 -0.04 1.46 1.30 2k5uA4 LYS 7 HG3 0.05 -0.00 -0.00 -0.04 1.46 1.46 2k5uA4 LYS 7 HD2 0.02 0.04 -0.06 -0.04 1.69 1.64 2k5uA4 LYS 7 HD3 0.02 -0.04 -0.27 -0.04 1.68 1.34 2k5uA4 LYS 7 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 2k5uA4 LYS 7 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 2k5uA4 LEU 8 H -0.01 0.07 0.08 -0.55 8.37 7.96 2k5uA4 LEU 8 HA -0.08 0.05 0.43 -0.75 4.35 3.99 2k5uA4 LEU 8 HB2 -0.11 0.08 0.07 -0.04 1.64 1.64 2k5uA4 LEU 8 HB3 -0.30 -0.02 0.10 -0.04 1.64 1.38 2k5uA4 LEU 8 HG -0.06 -0.13 0.11 -0.04 1.64 1.52 2k5uA4 LEU 8 HD13 -0.07 0.02 0.03 -0.04 0.93 0.87 2k5uA4 LEU 8 HD23 -0.15 0.01 0.03 -0.04 0.89 0.74 2k5uA4 PHE 9 H -0.64 0.11 0.11 -0.55 8.34 7.37 2k5uA4 PHE 9 HA 0.01 0.26 0.71 -0.75 4.62 4.85 2k5uA4 PHE 9 HB2 -0.02 0.01 0.21 -0.04 3.15 3.30 2k5uA4 PHE 9 HB3 -0.03 0.05 0.08 -0.04 3.06 3.13 2k5uA4 PHE 9 HD2 -0.03 0.03 0.06 -0.04 7.28 7.30 2k5uA4 PHE 9 HE2 -0.03 0.00 0.01 -0.04 7.38 7.32 2k5uA4 PHE 9 HZ -0.02 -0.00 0.00 -0.04 7.32 7.26 2k5uA4 SER 10 H -0.13 0.17 -0.67 -0.55 8.46 7.29 2k5uA4 SER 10 HA -0.07 0.20 0.92 -0.75 4.49 4.79 2k5uA4 SER 10 HB2 -0.26 -0.09 0.03 -0.04 3.95 3.59 2k5uA4 SER 10 HB3 -0.16 0.02 0.07 -0.04 3.93 3.82 2k5uA4 ASN 11 H -0.02 0.33 0.04 -0.55 8.53 8.33 2k5uA4 ASN 11 HA -0.01 0.11 0.59 -0.75 4.76 4.70 2k5uA4 ASN 11 HB2 0.03 -0.03 0.07 -0.04 2.88 2.91 2k5uA4 ASN 11 HB3 0.01 0.12 -0.15 -0.04 2.79 2.72 2k5uA4 ASN 11 HD21 0.04 0.00 -0.18 -0.04 7.03 6.85 2k5uA4 ASN 11 HD22 0.07 0.06 -0.16 -0.04 7.74 7.67 2k5uA4 LEU 12 H 0.04 0.17 0.13 -0.55 8.37 8.16 2k5uA4 LEU 12 HA 0.07 0.05 0.34 -0.75 4.35 4.06 2k5uA4 LEU 12 HB2 0.05 -0.10 -0.32 -0.04 1.64 1.23 2k5uA4 LEU 12 HB3 0.05 0.42 0.28 -0.04 1.64 2.35 2k5uA4 LEU 12 HG 0.03 0.05 0.14 -0.04 1.64 1.83 2k5uA4 LEU 12 HD13 0.03 -0.04 0.02 -0.04 0.93 0.89 2k5uA4 LEU 12 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 2k5uA4 PHE 13 H 0.08 -0.12 -0.87 -0.55 8.34 6.88 2k5uA4 PHE 13 HA 0.01 -0.06 0.22 -0.75 4.62 4.04 2k5uA4 PHE 13 HB2 0.00 -0.07 -0.14 -0.04 3.15 2.90 2k5uA4 PHE 13 HB3 0.00 0.08 0.14 -0.04 3.06 3.25 2k5uA4 PHE 13 HD2 0.00 0.01 0.03 -0.04 7.28 7.28 2k5uA4 PHE 13 HE2 0.00 -0.02 -0.00 -0.04 7.38 7.32 2k5uA4 PHE 13 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 2k5uA4 GLY 14 H 0.05 0.24 -0.44 -0.55 8.43 7.74 2k5uA4 GLY 14 HA2 0.05 -0.09 0.32 -0.51 4.01 3.78 2k5uA4 GLY 14 HA3 0.09 0.18 0.91 -0.51 4.01 4.68 2k5uA4 ASN 15 H 0.04 0.13 0.13 -0.55 8.53 8.28 2k5uA4 ASN 15 HA 0.03 0.24 0.91 -0.75 4.76 5.19 2k5uA4 ASN 15 HB2 0.04 -0.07 -0.00 -0.04 2.88 2.80 2k5uA4 ASN 15 HB3 0.03 -0.11 0.12 -0.04 2.79 2.79 2k5uA4 ASN 15 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.00 2k5uA4 ASN 15 HD22 0.04 0.12 -0.06 -0.04 7.74 7.81 2k5uA4 LYS 16 H 0.01 0.27 0.02 -0.55 8.42 8.17 2k5uA4 LYS 16 HA -0.00 0.07 0.60 -0.75 4.32 4.23 2k5uA4 LYS 16 HB2 -0.00 0.00 0.13 -0.04 1.87 1.95 2k5uA4 LYS 16 HB3 -0.02 0.10 0.26 -0.04 1.79 2.09 2k5uA4 LYS 16 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.46 2k5uA4 LYS 16 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 2k5uA4 LYS 16 HD2 -0.03 0.02 0.09 -0.04 1.69 1.73 2k5uA4 LYS 16 HD3 -0.03 0.06 0.12 -0.04 1.68 1.78 2k5uA4 LYS 16 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 2k5uA4 LYS 16 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 2k5uA4 GLU 17 H -0.00 0.40 -0.43 -0.55 8.60 8.02 2k5uA4 GLU 17 HA -0.01 -0.09 0.33 -0.75 4.29 3.77 2k5uA4 GLU 17 HB2 -0.03 -0.02 -0.39 -0.04 2.09 1.62 2k5uA4 GLU 17 HB3 -0.05 0.08 0.10 -0.04 1.99 2.08 2k5uA4 GLU 17 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.27 2k5uA4 GLU 17 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 2k5uA4 MET 18 H -0.01 0.14 0.04 -0.55 8.47 8.09 2k5uA4 MET 18 HA -0.06 0.24 0.75 -0.75 4.52 4.70 2k5uA4 MET 18 HB2 0.00 -0.00 -0.01 -0.04 2.15 2.10 2k5uA4 MET 18 HB3 -0.03 -0.05 -0.09 -0.04 2.03 1.82 2k5uA4 MET 18 HG2 -0.03 -0.03 -0.05 -0.04 2.63 2.49 2k5uA4 MET 18 HG3 -0.05 0.27 0.03 -0.04 2.56 2.78 2k5uA4 MET 18 HE3 0.00 0.03 -0.03 -0.04 2.10 2.07 2k5uA4 ARG 19 H -0.10 0.18 -0.10 -0.55 8.46 7.89 2k5uA4 ARG 19 HA -0.11 0.31 0.96 -0.75 4.34 4.75 2k5uA4 ARG 19 HB2 -0.06 -0.30 0.25 -0.04 1.90 1.75 2k5uA4 ARG 19 HB3 -0.03 0.05 -0.09 -0.04 1.80 1.68 2k5uA4 ARG 19 HG2 0.01 0.00 -0.08 -0.04 1.67 1.56 2k5uA4 ARG 19 HG3 -0.01 0.11 -0.57 -0.04 1.67 1.15 2k5uA4 ARG 19 HD2 -0.05 -0.05 -0.30 -0.04 3.22 2.78 2k5uA4 ARG 19 HD3 -0.06 0.05 0.04 -0.04 3.22 3.21 2k5uA4 ILE 20 H -0.48 0.29 0.10 -0.55 8.25 7.61 2k5uA4 ILE 20 HA -0.24 0.00 0.58 -0.75 4.18 3.77 2k5uA4 ILE 20 HB -1.38 -0.02 0.00 -0.04 1.89 0.45 2k5uA4 ILE 20 HG12 -0.32 0.05 -0.03 -0.04 1.49 1.15 2k5uA4 ILE 20 HG13 -0.09 0.02 -0.08 -0.04 1.21 1.02 2k5uA4 ILE 20 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 2k5uA4 ILE 20 HD13 -0.12 -0.04 -0.23 -0.04 0.88 0.44 2k5uA4 LEU 21 H -0.07 0.34 0.12 -0.55 8.37 8.21 2k5uA4 LEU 21 HA 0.09 -0.04 1.15 -0.75 4.35 4.79 2k5uA4 LEU 21 HB2 0.22 0.05 0.02 -0.04 1.64 1.88 2k5uA4 LEU 21 HB3 0.09 -0.02 0.01 -0.04 1.64 1.67 2k5uA4 LEU 21 HG 0.09 -0.00 0.34 -0.04 1.64 2.02 2k5uA4 LEU 21 HD13 0.27 -0.04 -0.17 -0.04 0.93 0.95 2k5uA4 LEU 21 HD23 0.08 0.04 0.07 -0.04 0.89 1.03 2k5uA4 MET 22 H 0.25 0.58 0.37 -0.55 8.47 9.12 2k5uA4 MET 22 HA 0.21 0.24 0.90 -0.75 4.52 5.11 2k5uA4 MET 22 HB2 0.20 -0.08 0.17 -0.04 2.15 2.40 2k5uA4 MET 22 HB3 0.16 -0.08 -0.04 -0.04 2.03 2.03 2k5uA4 MET 22 HG2 0.35 0.05 -0.24 -0.04 2.63 2.74 2k5uA4 MET 22 HG3 0.23 -0.03 -0.10 -0.04 2.56 2.61 2k5uA4 MET 22 HE3 0.20 0.00 -0.19 -0.04 2.10 2.07 2k5uA4 VAL 23 H 0.23 0.70 0.38 -0.55 8.24 9.01 2k5uA4 VAL 23 HA 0.28 0.29 0.98 -0.75 4.13 4.92 2k5uA4 VAL 23 HB 0.39 0.00 -0.07 -0.04 2.12 2.40 2k5uA4 VAL 23 HG13 0.48 -0.01 -0.05 -0.04 0.97 1.35 2k5uA4 VAL 23 HG23 0.48 0.08 -0.03 -0.04 0.95 1.44 2k5uA4 GLY 24 H 0.18 0.29 0.13 -0.55 8.43 8.48 2k5uA4 GLY 24 HA2 -0.49 0.04 0.34 -0.51 4.01 3.38 2k5uA4 GLY 24 HA3 -0.40 0.31 0.78 -0.51 4.01 4.19 2k5uA4 LEU 25 H -0.18 0.29 0.30 -0.55 8.37 8.23 2k5uA4 LEU 25 HA 0.04 -0.02 0.60 -0.75 4.35 4.22 2k5uA4 LEU 25 HB2 -0.02 -0.04 0.28 -0.04 1.64 1.81 2k5uA4 LEU 25 HB3 -0.00 0.11 0.02 -0.04 1.64 1.72 2k5uA4 LEU 25 HG 0.04 0.02 0.08 -0.04 1.64 1.75 2k5uA4 LEU 25 HD13 0.04 0.01 0.12 -0.04 0.93 1.06 2k5uA4 LEU 25 HD23 0.12 0.01 0.01 -0.04 0.89 0.98 2k5uA4 ASP 26 H 0.01 0.10 0.27 -0.55 8.40 8.23 2k5uA4 ASP 26 HA -0.02 0.04 0.49 -0.75 4.63 4.40 2k5uA4 ASP 26 HB2 -0.02 -0.01 0.24 -0.04 2.71 2.88 2k5uA4 ASP 26 HB3 -0.03 0.07 0.02 -0.04 2.70 2.73 2k5uA4 GLY 27 H -0.02 0.13 0.20 -0.55 8.43 8.19 2k5uA4 GLY 27 HA2 -0.02 -0.00 0.37 -0.51 4.01 3.84 2k5uA4 GLY 27 HA3 -0.02 0.20 0.47 -0.51 4.01 4.15 2k5uA4 ALA 28 H -0.02 0.28 -0.47 -0.55 8.40 7.65 2k5uA4 ALA 28 HA -0.02 0.06 0.31 -0.75 4.34 3.94 2k5uA4 ALA 28 HB3 -0.04 0.03 -0.16 -0.04 1.41 1.20 2k5uA4 GLY 29 H -0.01 -0.15 -0.33 -0.55 8.43 7.38 2k5uA4 GLY 29 HA2 -0.01 0.00 0.19 -0.51 4.01 3.68 2k5uA4 GLY 29 HA3 -0.01 0.29 0.87 -0.51 4.01 4.65 2k5uA4 LYS 30 H -0.00 -0.04 0.06 -0.55 8.42 7.88 2k5uA4 LYS 30 HA 0.03 0.20 0.34 -0.75 4.32 4.14 2k5uA4 LYS 30 HB2 0.01 -0.13 0.08 -0.04 1.87 1.78 2k5uA4 LYS 30 HB3 0.03 0.11 -0.08 -0.04 1.79 1.81 2k5uA4 LYS 30 HG2 0.06 0.10 -0.10 -0.04 1.46 1.48 2k5uA4 LYS 30 HG3 0.06 0.07 -0.11 -0.04 1.46 1.44 2k5uA4 LYS 30 HD2 0.02 0.12 -0.26 -0.04 1.69 1.54 2k5uA4 LYS 30 HD3 0.01 -0.30 -0.07 -0.04 1.68 1.29 2k5uA4 LYS 30 HE2 0.05 0.11 -0.20 -0.04 2.99 2.92 2k5uA4 LYS 30 HE3 0.02 0.14 -0.35 -0.04 2.99 2.75 2k5uA4 THR 31 H -0.00 -0.06 -0.23 -0.55 8.28 7.44 2k5uA4 THR 31 HA 0.01 0.22 0.49 -0.75 4.39 4.35 2k5uA4 THR 31 HB -0.02 0.12 0.00 -0.04 4.32 4.38 2k5uA4 THR 31 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 2k5uA4 THR 32 H -0.01 -0.07 -0.25 -0.55 8.28 7.41 2k5uA4 THR 32 HA 0.00 0.15 0.38 -0.75 4.39 4.17 2k5uA4 THR 32 HB -0.01 0.00 0.08 -0.04 4.32 4.35 2k5uA4 THR 32 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.02 2k5uA4 VAL 33 H 0.01 0.54 -0.12 -0.55 8.24 8.11 2k5uA4 VAL 33 HA -0.01 0.05 0.34 -0.75 4.13 3.76 2k5uA4 VAL 33 HB 0.02 0.03 -0.04 -0.04 2.12 2.08 2k5uA4 VAL 33 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 2k5uA4 VAL 33 HG23 -0.02 -0.06 -0.06 -0.04 0.95 0.77 2k5uA4 LEU 34 H 0.02 0.17 -0.61 -0.55 8.37 7.41 2k5uA4 LEU 34 HA -0.03 0.05 0.26 -0.75 4.35 3.87 2k5uA4 LEU 34 HB2 0.03 0.11 0.21 -0.04 1.64 1.95 2k5uA4 LEU 34 HB3 0.05 0.01 -0.07 -0.04 1.64 1.59 2k5uA4 LEU 34 HG 0.02 -0.08 -0.05 -0.04 1.64 1.50 2k5uA4 LEU 34 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.75 2k5uA4 LEU 34 HD23 0.03 -0.06 -0.05 -0.04 0.89 0.77 2k5uA4 TYR 35 H 0.14 0.37 -0.27 -0.55 8.29 7.97 2k5uA4 TYR 35 HA -0.03 0.05 0.37 -0.75 4.56 4.20 2k5uA4 TYR 35 HB2 -0.02 0.05 0.13 -0.04 3.06 3.18 2k5uA4 TYR 35 HB3 -0.02 0.06 0.02 -0.04 2.98 3.00 2k5uA4 TYR 35 HD2 -0.02 0.00 -0.04 -0.04 7.15 7.06 2k5uA4 TYR 35 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 2k5uA4 LYS 36 H 0.06 0.29 -0.36 -0.55 8.42 7.86 2k5uA4 LYS 36 HA -0.02 -0.00 0.32 -0.75 4.32 3.86 2k5uA4 LYS 36 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 2k5uA4 LYS 36 HB3 -0.02 0.05 -0.04 -0.04 1.79 1.73 2k5uA4 LYS 36 HG2 -0.00 -0.10 -0.02 -0.04 1.46 1.30 2k5uA4 LYS 36 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 2k5uA4 LYS 36 HD2 0.02 -0.02 0.00 -0.04 1.69 1.66 2k5uA4 LYS 36 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 2k5uA4 LYS 36 HE2 0.03 0.08 -0.02 -0.04 2.99 3.04 2k5uA4 LYS 36 HE3 0.01 -0.08 -0.01 -0.04 2.99 2.86 2k5uA4 LEU 37 H -0.07 0.39 -0.39 -0.55 8.37 7.76 2k5uA4 LEU 37 HA -0.13 0.06 0.53 -0.75 4.35 4.05 2k5uA4 LEU 37 HB2 -0.16 0.10 0.01 -0.04 1.64 1.54 2k5uA4 LEU 37 HB3 -0.27 -0.03 -0.15 -0.04 1.64 1.15 2k5uA4 LEU 37 HG -0.13 0.00 -0.08 -0.04 1.64 1.39 2k5uA4 LEU 37 HD13 -0.05 -0.04 -0.15 -0.04 0.93 0.64 2k5uA4 LEU 37 HD23 -0.32 -0.01 -0.13 -0.04 0.89 0.38 2k5uA4 LYS 38 H -0.12 0.36 -0.23 -0.55 8.42 7.87 2k5uA4 LYS 38 HA -0.17 -0.01 0.34 -0.75 4.32 3.73 2k5uA4 LYS 38 HB2 -0.12 0.17 -0.13 -0.04 1.87 1.75 2k5uA4 LYS 38 HB3 -0.12 -0.13 0.06 -0.04 1.79 1.56 2k5uA4 LYS 38 HG2 -0.45 -0.05 0.05 -0.04 1.46 0.96 2k5uA4 LYS 38 HG3 -0.24 0.19 -0.20 -0.04 1.46 1.16 2k5uA4 LYS 38 HD2 -0.16 -0.05 -0.03 -0.04 1.69 1.41 2k5uA4 LYS 38 HD3 -0.25 -0.05 -0.04 -0.04 1.68 1.30 2k5uA4 LYS 38 HE2 -0.10 -0.09 -0.07 -0.04 2.99 2.68 2k5uA4 LYS 38 HE3 -0.12 0.12 -0.17 -0.04 2.99 2.78 2k5uA4 LEU 39 H -0.06 0.44 0.38 -0.55 8.37 8.59 2k5uA4 LEU 39 HA 0.15 0.05 0.33 -0.75 4.35 4.13 2k5uA4 LEU 39 HB2 -0.02 0.14 -0.02 -0.04 1.64 1.71 2k5uA4 LEU 39 HB3 0.12 -0.03 -0.00 -0.04 1.64 1.68 2k5uA4 LEU 39 HG -0.19 0.19 -0.57 -0.04 1.64 1.02 2k5uA4 LEU 39 HD13 -0.23 -0.03 -0.38 -0.04 0.93 0.25 2k5uA4 LEU 39 HD23 -0.36 -0.01 -0.16 -0.04 0.89 0.31 2k5uA4 GLY 40 H -0.03 0.04 -1.08 -0.55 8.43 6.81 2k5uA4 GLY 40 HA2 -0.01 -0.03 0.28 -0.51 4.01 3.74 2k5uA4 GLY 40 HA3 0.01 0.20 0.86 -0.51 4.01 4.57 2k5uA4 GLU 41 H 0.02 0.37 -0.12 -0.55 8.60 8.32 2k5uA4 GLU 41 HA 0.02 0.09 0.72 -0.75 4.29 4.36 2k5uA4 GLU 41 HB2 0.01 -0.03 -0.21 -0.04 2.09 1.82 2k5uA4 GLU 41 HB3 0.02 -0.00 -0.03 -0.04 1.99 1.93 2k5uA4 GLU 41 HG2 0.02 0.05 -0.01 -0.04 2.34 2.37 2k5uA4 GLU 41 HG3 0.02 0.04 0.09 -0.04 2.34 2.44 2k5uA4 VAL 42 H 0.02 0.12 0.08 -0.55 8.24 7.92 2k5uA4 VAL 42 HA 0.03 0.12 0.76 -0.75 4.13 4.28 2k5uA4 VAL 42 HB 0.01 0.05 -0.04 -0.04 2.12 2.10 2k5uA4 VAL 42 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 2k5uA4 VAL 42 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 2k5uA4 ILE 43 H 0.05 0.38 0.36 -0.55 8.25 8.49 2k5uA4 ILE 43 HA 0.03 0.09 0.80 -0.75 4.18 4.34 2k5uA4 ILE 43 HB 0.06 0.13 0.17 -0.04 1.89 2.20 2k5uA4 ILE 43 HG12 0.04 0.02 0.01 -0.04 1.49 1.51 2k5uA4 ILE 43 HG13 0.05 -0.00 0.00 -0.04 1.21 1.21 2k5uA4 ILE 43 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.72 2k5uA4 ILE 43 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.80 2k5uA4 THR 44 H 0.02 0.17 0.18 -0.55 8.28 8.10 2k5uA4 THR 44 HA 0.01 0.04 0.84 -0.75 4.39 4.53 2k5uA4 THR 44 HB -0.01 -0.01 0.03 -0.04 4.32 4.30 2k5uA4 THR 44 HG23 0.00 0.00 0.13 -0.04 1.22 1.31 2k5uA4 THR 45 H 0.00 0.46 0.43 -0.55 8.28 8.63 2k5uA4 THR 45 HA 0.02 0.09 0.82 -0.75 4.39 4.57 2k5uA4 THR 45 HB 0.01 -0.07 -0.06 -0.04 4.32 4.17 2k5uA4 THR 45 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 2k5uA4 ILE 46 H 0.01 0.22 0.06 -0.55 8.25 8.00 2k5uA4 ILE 46 HA -0.02 0.17 0.95 -0.75 4.18 4.52 2k5uA4 ILE 46 HB 0.01 -0.00 0.18 -0.04 1.89 2.03 2k5uA4 ILE 46 HG12 -0.01 0.04 -0.18 -0.04 1.49 1.30 2k5uA4 ILE 46 HG13 -0.01 -0.01 -0.03 -0.04 1.21 1.12 2k5uA4 ILE 46 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2k5uA4 ILE 46 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.67 2k5uA4 PRO 47 HA 0.08 0.05 0.31 -0.51 4.44 4.37 2k5uA4 PRO 47 HB2 0.13 -0.02 -0.10 -0.04 2.28 2.24 2k5uA4 PRO 47 HB3 0.15 -0.01 0.01 -0.04 2.02 2.13 2k5uA4 PRO 47 HG2 0.09 0.04 -0.10 -0.04 2.03 2.02 2k5uA4 PRO 47 HG3 0.12 0.02 -0.08 -0.04 2.03 2.05 2k5uA4 PRO 47 HD2 -0.01 0.19 0.26 -0.04 3.68 4.08 2k5uA4 PRO 47 HD3 0.03 0.08 -0.34 -0.04 3.65 3.38 2k5uA4 THR 48 H 0.04 0.35 -0.29 -0.55 8.28 7.83 2k5uA4 THR 48 HA 0.04 0.12 0.39 -0.75 4.39 4.19 2k5uA4 THR 48 HB 0.06 -0.09 -0.17 -0.04 4.32 4.09 2k5uA4 THR 48 HG23 0.04 -0.04 0.10 -0.04 1.22 1.28 2k5uA4 ILE 49 H 0.02 0.14 0.13 -0.55 8.25 7.99 2k5uA4 ILE 49 HA -0.01 0.14 0.43 -0.75 4.18 3.99 2k5uA4 ILE 49 HB 0.01 -0.10 0.16 -0.04 1.89 1.92 2k5uA4 ILE 49 HG12 0.01 -0.03 0.14 -0.04 1.49 1.56 2k5uA4 ILE 49 HG13 0.00 0.03 0.06 -0.04 1.21 1.26 2k5uA4 ILE 49 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 2k5uA4 ILE 49 HD13 -0.00 0.03 0.00 -0.04 0.88 0.87 2k5uA4 GLY 50 H 0.03 0.05 -0.00 -0.55 8.43 7.95 2k5uA4 GLY 50 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 2k5uA4 GLY 50 HA3 0.05 -0.00 0.25 -0.51 4.01 3.80 2k5uA4 PHE 51 H 0.08 0.15 -0.92 -0.55 8.34 7.09 2k5uA4 PHE 51 HA -0.14 0.12 0.82 -0.75 4.62 4.66 2k5uA4 PHE 51 HB2 -0.10 -0.06 -0.29 -0.04 3.15 2.66 2k5uA4 PHE 51 HB3 -0.17 -0.02 -0.15 -0.04 3.06 2.68 2k5uA4 PHE 51 HD2 -0.43 0.06 -0.07 -0.04 7.28 6.81 2k5uA4 PHE 51 HE2 -0.97 -0.03 0.04 -0.04 7.38 6.38 2k5uA4 PHE 51 HZ -0.48 -0.09 -0.00 -0.04 7.32 6.70 2k5uA4 ASN 52 H -1.17 0.14 0.20 -0.55 8.53 7.15 2k5uA4 ASN 52 HA -0.17 0.22 0.98 -0.75 4.76 5.04 2k5uA4 ASN 52 HB2 -0.27 0.03 -0.10 -0.04 2.88 2.50 2k5uA4 ASN 52 HB3 -0.35 -0.09 0.03 -0.04 2.79 2.34 2k5uA4 ASN 52 HD21 -0.16 -0.05 -0.28 -0.04 7.03 6.49 2k5uA4 ASN 52 HD22 -0.09 -0.02 -0.12 -0.04 7.74 7.47 2k5uA4 VAL 53 H -0.13 0.61 0.37 -0.55 8.24 8.55 2k5uA4 VAL 53 HA -0.24 0.09 1.02 -0.75 4.13 4.24 2k5uA4 VAL 53 HB -0.01 0.02 0.10 -0.04 2.12 2.20 2k5uA4 VAL 53 HG13 0.21 0.03 0.16 -0.04 0.97 1.34 2k5uA4 VAL 53 HG23 -0.53 -0.06 -0.24 -0.04 0.95 0.07 2k5uA4 GLU 54 H 0.01 0.36 0.33 -0.55 8.60 8.75 2k5uA4 GLU 54 HA 0.02 0.10 1.11 -0.75 4.29 4.76 2k5uA4 GLU 54 HB2 0.02 -0.06 0.08 -0.04 2.09 2.09 2k5uA4 GLU 54 HB3 0.06 0.02 -0.03 -0.04 1.99 1.99 2k5uA4 GLU 54 HG2 0.01 0.06 -0.07 -0.04 2.34 2.30 2k5uA4 GLU 54 HG3 -0.02 0.02 -0.08 -0.04 2.34 2.21 2k5uA4 THR 55 H 0.07 0.56 0.30 -0.55 8.28 8.65 2k5uA4 THR 55 HA 0.16 -0.05 0.57 -0.75 4.39 4.32 2k5uA4 THR 55 HB 0.11 0.04 -0.12 -0.04 4.32 4.31 2k5uA4 THR 55 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 2k5uA4 VAL 56 H 0.22 0.34 0.02 -0.55 8.24 8.27 2k5uA4 VAL 56 HA 0.09 0.08 1.05 -0.75 4.13 4.60 2k5uA4 VAL 56 HB 0.07 0.00 -0.04 -0.04 2.12 2.12 2k5uA4 VAL 56 HG13 0.01 0.02 -0.13 -0.04 0.97 0.82 2k5uA4 VAL 56 HG23 0.03 -0.04 -0.29 -0.04 0.95 0.61 2k5uA4 GLN 57 H 0.10 0.22 0.18 -0.55 8.47 8.43 2k5uA4 GLN 57 HA 0.17 0.10 1.11 -0.75 4.36 4.99 2k5uA4 GLN 57 HB2 0.07 0.00 0.18 -0.04 2.15 2.36 2k5uA4 GLN 57 HB3 0.08 0.05 0.03 -0.04 2.02 2.14 2k5uA4 GLN 57 HG2 0.11 -0.09 -0.30 -0.04 2.40 2.07 2k5uA4 GLN 57 HG3 0.08 0.00 -0.04 -0.04 2.39 2.39 2k5uA4 GLN 57 HE21 0.07 -0.00 -0.02 -0.04 6.97 6.98 2k5uA4 GLN 57 HE22 0.08 0.00 -0.02 -0.04 7.69 7.72 2k5uA4 TYR 58 H 0.26 0.41 0.29 -0.55 8.29 8.70 2k5uA4 TYR 58 HA 0.04 0.16 0.95 -0.75 4.56 4.96 2k5uA4 TYR 58 HB2 0.05 -0.09 -0.09 -0.04 3.06 2.89 2k5uA4 TYR 58 HB3 0.14 0.21 0.00 -0.04 2.98 3.29 2k5uA4 TYR 58 HD2 0.03 0.15 -0.00 -0.04 7.15 7.28 2k5uA4 TYR 58 HE2 0.01 0.01 0.03 -0.04 6.85 6.86 2k5uA4 LYS 59 H -1.08 0.12 0.14 -0.55 8.42 7.05 2k5uA4 LYS 59 HA -0.11 -0.02 0.43 -0.75 4.32 3.87 2k5uA4 LYS 59 HB2 -0.24 0.05 0.11 -0.04 1.87 1.75 2k5uA4 LYS 59 HB3 -0.11 0.01 0.04 -0.04 1.79 1.69 2k5uA4 LYS 59 HG2 -0.51 -0.03 0.12 -0.04 1.46 1.00 2k5uA4 LYS 59 HG3 -0.34 0.04 0.07 -0.04 1.46 1.18 2k5uA4 LYS 59 HD2 -0.18 0.00 0.04 -0.04 1.69 1.51 2k5uA4 LYS 59 HD3 -0.17 -0.02 0.03 -0.04 1.68 1.49 2k5uA4 LYS 59 HE2 -0.18 0.02 0.02 -0.04 2.99 2.81 2k5uA4 LYS 59 HE3 -0.17 0.01 0.03 -0.04 2.99 2.82 2k5uA4 ASN 60 H 0.00 0.09 0.20 -0.55 8.53 8.28 2k5uA4 ASN 60 HA 0.04 -0.02 0.36 -0.75 4.76 4.38 2k5uA4 ASN 60 HB2 0.06 0.02 -0.31 -0.04 2.88 2.62 2k5uA4 ASN 60 HB3 0.06 0.02 0.23 -0.04 2.79 3.06 2k5uA4 ASN 60 HD21 -0.01 -0.10 0.10 -0.04 7.03 6.99 2k5uA4 ASN 60 HD22 -0.01 0.01 0.06 -0.04 7.74 7.76 2k5uA4 ILE 61 H 0.11 0.25 -0.45 -0.55 8.25 7.62 2k5uA4 ILE 61 HA 0.08 0.25 0.57 -0.75 4.18 4.32 2k5uA4 ILE 61 HB 0.15 0.24 -0.15 -0.04 1.89 2.09 2k5uA4 ILE 61 HG12 0.03 0.16 -0.01 -0.04 1.49 1.63 2k5uA4 ILE 61 HG13 0.10 -0.07 -0.07 -0.04 1.21 1.13 2k5uA4 ILE 61 HG23 0.37 -0.03 -0.23 -0.04 0.93 1.00 2k5uA4 ILE 61 HD13 0.07 -0.06 -0.21 -0.04 0.88 0.64 2k5uA4 SER 62 H 0.05 0.33 0.32 -0.55 8.46 8.61 2k5uA4 SER 62 HA 0.19 0.06 0.94 -0.75 4.49 4.92 2k5uA4 SER 62 HB2 0.07 -0.01 0.09 -0.04 3.95 4.05 2k5uA4 SER 62 HB3 0.06 -0.01 -0.04 -0.04 3.93 3.91 2k5uA4 PHE 63 H 0.25 0.50 0.43 -0.55 8.34 8.97 2k5uA4 PHE 63 HA 0.09 0.50 0.93 -0.75 4.62 5.38 2k5uA4 PHE 63 HB2 0.08 0.06 0.01 -0.04 3.15 3.27 2k5uA4 PHE 63 HB3 0.08 -0.21 -0.01 -0.04 3.06 2.88 2k5uA4 PHE 63 HD2 0.07 -0.08 -0.24 -0.04 7.28 6.99 2k5uA4 PHE 63 HE2 0.02 -0.04 -0.18 -0.04 7.38 7.15 2k5uA4 PHE 63 HZ 0.02 -0.03 -0.13 -0.04 7.32 7.14 2k5uA4 THR 64 H 0.16 0.43 0.29 -0.55 8.28 8.60 2k5uA4 THR 64 HA 0.21 0.12 0.96 -0.75 4.39 4.93 2k5uA4 THR 64 HB 0.27 0.01 -0.11 -0.04 4.32 4.44 2k5uA4 THR 64 HG23 0.20 0.04 -0.08 -0.04 1.22 1.34 2k5uA4 VAL 65 H 0.23 0.85 0.31 -0.55 8.24 9.07 2k5uA4 VAL 65 HA 0.25 0.22 1.09 -0.75 4.13 4.94 2k5uA4 VAL 65 HB 0.11 -0.14 0.16 -0.04 2.12 2.21 2k5uA4 VAL 65 HG13 0.09 0.01 -0.06 -0.04 0.97 0.96 2k5uA4 VAL 65 HG23 0.16 -0.03 -0.26 -0.04 0.95 0.77 2k5uA4 TRP 66 H 0.37 0.62 0.18 -0.55 7.97 8.59 2k5uA4 TRP 66 HA 0.16 0.01 0.84 -0.75 4.62 4.88 2k5uA4 TRP 66 HB2 0.31 -0.01 -0.25 -0.04 3.23 3.24 2k5uA4 TRP 66 HB3 0.38 0.06 0.09 -0.04 3.23 3.72 2k5uA4 TRP 66 HD1 -0.00 0.42 -0.22 -0.04 7.22 7.38 2k5uA4 TRP 66 HE1 -1.21 -0.05 -0.10 -0.04 10.20 8.80 2k5uA4 TRP 66 HE3 0.24 0.06 -0.05 -0.04 7.59 7.80 2k5uA4 TRP 66 HZ2 -1.03 -0.05 -0.08 -0.04 7.44 6.24 2k5uA4 TRP 66 HZ3 0.12 -0.00 -0.10 -0.04 7.13 7.11 2k5uA4 TRP 66 HH2 -0.08 -0.10 -0.09 -0.04 7.19 6.88 2k5uA4 ASP 67 H -0.08 0.09 0.15 -0.55 8.40 8.01 2k5uA4 ASP 67 HA 0.13 0.10 0.43 -0.75 4.63 4.53 2k5uA4 ASP 67 HB2 0.04 -0.20 0.27 -0.04 2.71 2.78 2k5uA4 ASP 67 HB3 -0.05 -0.01 0.18 -0.04 2.70 2.79 2k5uA4 VAL 68 H 0.14 0.09 0.25 -0.55 8.24 8.17 2k5uA4 VAL 68 HA 0.32 0.17 0.44 -0.75 4.13 4.31 2k5uA4 VAL 68 HB 0.20 0.08 -0.10 -0.04 2.12 2.27 2k5uA4 VAL 68 HG13 0.24 -0.01 -0.30 -0.04 0.97 0.86 2k5uA4 VAL 68 HG23 0.11 -0.07 0.11 -0.04 0.95 1.06 2k5uA4 GLY 69 H 0.13 -0.05 -0.01 -0.55 8.43 7.96 2k5uA4 GLY 69 HA2 0.09 -0.04 0.35 -0.51 4.01 3.91 2k5uA4 GLY 69 HA3 0.05 0.16 0.34 -0.51 4.01 4.05 2k5uA4 GLY 70 H 0.07 0.05 0.03 -0.55 8.43 8.04 2k5uA4 GLY 70 HA2 0.08 0.22 0.39 -0.51 4.01 4.19 2k5uA4 GLY 70 HA3 0.06 -0.00 0.32 -0.51 4.01 3.88 2k5uA4 GLN 71 H 0.02 -0.06 -0.76 -0.55 8.47 7.13 2k5uA4 GLN 71 HA 0.02 0.23 0.62 -0.75 4.36 4.47 2k5uA4 GLN 71 HB2 0.02 -0.10 -0.09 -0.04 2.15 1.95 2k5uA4 GLN 71 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 2k5uA4 GLN 71 HG2 0.02 0.03 0.04 -0.04 2.40 2.45 2k5uA4 GLN 71 HG3 0.03 0.20 -0.39 -0.04 2.39 2.18 2k5uA4 GLN 71 HE21 0.03 -0.03 -0.14 -0.04 6.97 6.78 2k5uA4 GLN 71 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 2k5uA4 ASP 72 H -0.02 0.35 -0.02 -0.55 8.40 8.16 2k5uA4 ASP 72 HA -0.08 0.12 0.86 -0.75 4.63 4.77 2k5uA4 ASP 72 HB2 -0.24 0.08 0.12 -0.04 2.71 2.62 2k5uA4 ASP 72 HB3 -0.46 0.05 -0.09 -0.04 2.70 2.16 2k5uA4 ARG 73 H -0.01 0.06 0.06 -0.55 8.46 8.01 2k5uA4 ARG 73 HA 0.29 0.12 0.36 -0.75 4.34 4.36 2k5uA4 ARG 73 HB2 0.06 -0.05 -0.40 -0.04 1.90 1.47 2k5uA4 ARG 73 HB3 0.07 -0.02 -0.11 -0.04 1.80 1.70 2k5uA4 ARG 73 HG2 0.23 0.11 0.28 -0.04 1.67 2.25 2k5uA4 ARG 73 HG3 0.09 0.00 -0.07 -0.04 1.67 1.65 2k5uA4 ARG 73 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.14 2k5uA4 ARG 73 HD3 0.06 -0.05 0.01 -0.04 3.22 3.19 2k5uA4 ILE 74 H 0.04 0.12 0.10 -0.55 8.25 7.95 2k5uA4 ILE 74 HA 0.05 0.11 0.50 -0.75 4.18 4.09 2k5uA4 ILE 74 HB 0.03 0.05 0.12 -0.04 1.89 2.04 2k5uA4 ILE 74 HG12 0.03 -0.01 0.01 -0.04 1.49 1.48 2k5uA4 ILE 74 HG13 0.04 -0.00 -0.16 -0.04 1.21 1.04 2k5uA4 ILE 74 HG23 0.01 -0.01 0.16 -0.04 0.93 1.05 2k5uA4 ILE 74 HD13 0.02 0.01 -0.01 -0.04 0.88 0.87 2k5uA4 ARG 75 H 0.09 0.46 0.29 -0.55 8.46 8.75 2k5uA4 ARG 75 HA 0.08 0.05 0.48 -0.75 4.34 4.20 2k5uA4 ARG 75 HB2 0.10 0.16 -0.48 -0.04 1.90 1.63 2k5uA4 ARG 75 HB3 0.21 -0.07 -0.10 -0.04 1.80 1.80 2k5uA4 ARG 75 HG2 0.22 0.03 -0.02 -0.04 1.67 1.87 2k5uA4 ARG 75 HG3 0.17 -0.33 0.11 -0.04 1.67 1.58 2k5uA4 ARG 75 HD2 0.07 0.14 0.21 -0.04 3.22 3.60 2k5uA4 ARG 75 HD3 0.06 0.04 0.02 -0.04 3.22 3.30 2k5uA4 SER 76 H 0.09 0.21 0.16 -0.55 8.46 8.37 2k5uA4 SER 76 HA 0.07 0.23 0.74 -0.75 4.49 4.77 2k5uA4 SER 76 HB2 0.04 0.02 0.08 -0.04 3.95 4.04 2k5uA4 SER 76 HB3 -0.02 0.07 0.12 -0.04 3.93 4.06 2k5uA4 LEU 77 H 0.17 0.02 -0.05 -0.55 8.37 7.96 2k5uA4 LEU 77 HA 0.30 0.23 0.62 -0.75 4.35 4.74 2k5uA4 LEU 77 HB2 0.22 -0.02 0.09 -0.04 1.64 1.89 2k5uA4 LEU 77 HB3 0.33 0.03 -0.03 -0.04 1.64 1.92 2k5uA4 LEU 77 HG 0.48 0.04 0.01 -0.04 1.64 2.13 2k5uA4 LEU 77 HD13 0.19 0.02 -0.02 -0.04 0.93 1.08 2k5uA4 LEU 77 HD23 0.14 0.01 -0.14 -0.04 0.89 0.86 2k5uA4 TRP 78 H 0.30 0.05 -0.12 -0.55 7.97 7.65 2k5uA4 TRP 78 HA -0.36 0.11 0.31 -0.75 4.62 3.93 2k5uA4 TRP 78 HB2 -0.38 -0.05 0.00 -0.04 3.23 2.76 2k5uA4 TRP 78 HB3 -0.30 0.10 -0.10 -0.04 3.23 2.89 2k5uA4 TRP 78 HD1 -2.00 -0.03 0.01 -0.04 7.22 5.16 2k5uA4 TRP 78 HE1 -1.41 0.04 -0.03 -0.04 10.20 8.76 2k5uA4 TRP 78 HE3 -0.27 -0.02 -0.15 -0.04 7.59 7.11 2k5uA4 TRP 78 HZ2 -0.24 0.07 -0.02 -0.04 7.44 7.20 2k5uA4 TRP 78 HZ3 -0.17 0.08 -0.10 -0.04 7.13 6.90 2k5uA4 TRP 78 HH2 -0.11 0.07 -0.01 -0.04 7.19 7.10 2k5uA4 ARG 79 H 0.14 -0.01 -0.81 -0.55 8.46 7.23 2k5uA4 ARG 79 HA -0.01 0.20 0.67 -0.75 4.34 4.44 2k5uA4 ARG 79 HB2 0.11 0.03 -0.03 -0.04 1.90 1.98 2k5uA4 ARG 79 HB3 -0.03 0.07 0.04 -0.04 1.80 1.85 2k5uA4 ARG 79 HG2 0.07 0.24 0.23 -0.04 1.67 2.17 2k5uA4 ARG 79 HG3 0.13 -0.14 -0.13 -0.04 1.67 1.49 2k5uA4 ARG 79 HD2 0.17 0.08 0.08 -0.04 3.22 3.51 2k5uA4 ARG 79 HD3 0.13 0.01 -0.02 -0.04 3.22 3.30 2k5uA4 HIS 80 H 0.23 0.27 -0.09 -0.55 8.41 8.27 2k5uA4 HIS 80 HA -0.04 0.09 0.42 -0.75 4.63 4.34 2k5uA4 HIS 80 HB2 0.02 0.24 0.25 -0.04 3.26 3.73 2k5uA4 HIS 80 HB3 -0.12 -0.00 0.04 -0.04 3.20 3.07 2k5uA4 HIS 80 HD2 -0.01 -0.03 -0.01 -0.04 6.97 6.87 2k5uA4 HIS 80 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.68 2k5uA4 TYR 81 H 0.23 0.06 -0.76 -0.55 8.29 7.27 2k5uA4 TYR 81 HA 0.03 0.19 0.81 -0.75 4.56 4.84 2k5uA4 TYR 81 HB2 0.13 0.19 0.04 -0.04 3.06 3.38 2k5uA4 TYR 81 HB3 0.13 -0.00 -0.16 -0.04 2.98 2.91 2k5uA4 TYR 81 HD2 0.14 0.05 -0.05 -0.04 7.15 7.25 2k5uA4 TYR 81 HE2 0.12 -0.03 -0.06 -0.04 6.85 6.84 2k5uA4 TYR 82 H 0.15 0.22 -0.12 -0.55 8.29 7.99 2k5uA4 TYR 82 HA -0.08 0.02 0.33 -0.75 4.56 4.07 2k5uA4 TYR 82 HB2 -0.41 -0.02 0.07 -0.04 3.06 2.66 2k5uA4 TYR 82 HB3 -0.76 0.23 0.23 -0.04 2.98 2.64 2k5uA4 TYR 82 HD2 -0.32 -0.00 0.12 -0.04 7.15 6.90 2k5uA4 TYR 82 HE2 -0.20 -0.02 0.00 -0.04 6.85 6.59 2k5uA4 ARG 83 H -0.55 0.26 -0.28 -0.55 8.46 7.33 2k5uA4 ARG 83 HA -0.86 0.10 0.35 -0.75 4.34 3.18 2k5uA4 ARG 83 HB2 -0.67 -0.03 0.06 -0.04 1.90 1.23 2k5uA4 ARG 83 HB3 -0.36 -0.04 -0.01 -0.04 1.80 1.35 2k5uA4 ARG 83 HG2 -0.32 0.14 -0.07 -0.04 1.67 1.38 2k5uA4 ARG 83 HG3 -0.31 -0.11 -0.02 -0.04 1.67 1.20 2k5uA4 ARG 83 HD2 -0.18 -0.05 -0.05 -0.04 3.22 2.90 2k5uA4 ARG 83 HD3 -0.25 -0.04 -0.07 -0.04 3.22 2.82 2k5uA4 ASN 84 H -0.24 0.04 -0.37 -0.55 8.53 7.42 2k5uA4 ASN 84 HA -0.17 0.00 0.29 -0.75 4.76 4.13 2k5uA4 ASN 84 HB2 -0.18 0.06 0.10 -0.04 2.88 2.82 2k5uA4 ASN 84 HB3 -0.08 0.03 -0.02 -0.04 2.79 2.68 2k5uA4 ASN 84 HD21 -0.04 -0.01 -0.10 -0.04 7.03 6.85 2k5uA4 ASN 84 HD22 -0.06 -0.06 -0.03 -0.04 7.74 7.55 2k5uA4 THR 85 H -0.13 0.19 -0.71 -0.55 8.28 7.08 2k5uA4 THR 85 HA -0.05 -0.13 0.37 -0.75 4.39 3.83 2k5uA4 THR 85 HB -0.08 0.06 0.02 -0.04 4.32 4.28 2k5uA4 THR 85 HG23 0.00 -0.06 -0.05 -0.04 1.22 1.07 2k5uA4 GLU 86 H -0.10 0.02 0.31 -0.55 8.60 8.29 2k5uA4 GLU 86 HA -0.15 0.35 0.95 -0.75 4.29 4.69 2k5uA4 GLU 86 HB2 -0.08 -0.28 -0.02 -0.04 2.09 1.67 2k5uA4 GLU 86 HB3 -0.09 0.09 0.28 -0.04 1.99 2.22 2k5uA4 GLU 86 HG2 -0.10 0.15 -0.21 -0.04 2.34 2.14 2k5uA4 GLU 86 HG3 -0.07 -0.04 -0.17 -0.04 2.34 2.01 2k5uA4 GLY 87 H -0.13 0.44 0.19 -0.55 8.43 8.38 2k5uA4 GLY 87 HA2 -0.15 0.22 0.84 -0.51 4.01 4.41 2k5uA4 GLY 87 HA3 -0.15 -0.15 0.06 -0.51 4.01 3.27 2k5uA4 VAL 88 H -0.11 0.39 0.19 -0.55 8.24 8.16 2k5uA4 VAL 88 HA 0.07 0.09 0.98 -0.75 4.13 4.52 2k5uA4 VAL 88 HB -0.20 0.15 0.01 -0.04 2.12 2.05 2k5uA4 VAL 88 HG13 0.47 -0.03 -0.12 -0.04 0.97 1.25 2k5uA4 VAL 88 HG23 -0.34 -0.01 -0.35 -0.04 0.95 0.21 2k5uA4 ILE 89 H 0.18 0.47 0.26 -0.55 8.25 8.60 2k5uA4 ILE 89 HA 0.22 0.09 1.14 -0.75 4.18 4.87 2k5uA4 ILE 89 HB 0.21 -0.00 0.12 -0.04 1.89 2.17 2k5uA4 ILE 89 HG12 0.08 -0.10 -0.34 -0.04 1.49 1.08 2k5uA4 ILE 89 HG13 0.16 -0.03 -0.15 -0.04 1.21 1.14 2k5uA4 ILE 89 HG23 0.23 -0.02 -0.19 -0.04 0.93 0.91 2k5uA4 ILE 89 HD13 0.08 0.07 -0.11 -0.04 0.88 0.87 2k5uA4 PHE 90 H 0.37 0.68 0.38 -0.55 8.34 9.22 2k5uA4 PHE 90 HA 0.20 0.39 1.02 -0.75 4.62 5.48 2k5uA4 PHE 90 HB2 0.28 0.03 -0.01 -0.04 3.15 3.41 2k5uA4 PHE 90 HB3 0.19 -0.03 0.09 -0.04 3.06 3.27 2k5uA4 PHE 90 HD2 0.16 -0.01 -0.21 -0.04 7.28 7.18 2k5uA4 PHE 90 HE2 0.12 -0.07 -0.17 -0.04 7.38 7.22 2k5uA4 PHE 90 HZ 0.11 -0.08 0.08 -0.04 7.32 7.39 2k5uA4 VAL 91 H -0.42 0.64 0.44 -0.55 8.24 8.35 2k5uA4 VAL 91 HA 0.02 0.15 1.10 -0.75 4.13 4.64 2k5uA4 VAL 91 HB -0.04 -0.08 -0.03 -0.04 2.12 1.93 2k5uA4 VAL 91 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 2k5uA4 VAL 91 HG23 0.19 -0.01 -0.37 -0.04 0.95 0.72 2k5uA4 VAL 92 H -0.03 0.45 0.28 -0.55 8.24 8.39 2k5uA4 VAL 92 HA -0.12 0.07 1.03 -0.75 4.13 4.36 2k5uA4 VAL 92 HB 0.08 0.06 -0.08 -0.04 2.12 2.13 2k5uA4 VAL 92 HG13 0.05 0.02 -0.20 -0.04 0.97 0.80 2k5uA4 VAL 92 HG23 0.06 0.02 0.06 -0.04 0.95 1.05 2k5uA4 ASP 93 H -0.01 0.15 0.16 -0.55 8.40 8.15 2k5uA4 ASP 93 HA -0.01 0.24 0.80 -0.75 4.63 4.90 2k5uA4 ASP 93 HB2 0.00 0.01 0.18 -0.04 2.71 2.87 2k5uA4 ASP 93 HB3 -0.00 -0.07 0.04 -0.04 2.70 2.62 2k5uA4 SER 94 H 0.00 0.49 0.25 -0.55 8.46 8.65 2k5uA4 SER 94 HA 0.01 0.12 0.39 -0.75 4.49 4.26 2k5uA4 SER 94 HB2 0.00 -0.09 -0.21 -0.04 3.95 3.62 2k5uA4 SER 94 HB3 -0.00 0.08 -0.21 -0.04 3.93 3.75 2k5uA4 ASN 95 H -0.00 0.11 -0.15 -0.55 8.53 7.94 2k5uA4 ASN 95 HA -0.00 0.27 0.79 -0.75 4.76 5.06 2k5uA4 ASN 95 HB2 -0.00 -0.00 0.05 -0.04 2.88 2.88 2k5uA4 ASN 95 HB3 -0.00 0.00 0.06 -0.04 2.79 2.81 2k5uA4 ASN 95 HD21 -0.00 0.14 0.03 -0.04 7.03 7.15 2k5uA4 ASN 95 HD22 -0.00 0.02 0.05 -0.04 7.74 7.76 2k5uA4 ASP 96 H 0.00 0.27 -0.66 -0.55 8.40 7.46 2k5uA4 ASP 96 HA 0.00 0.24 0.92 -0.75 4.63 5.04 2k5uA4 ASP 96 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 2k5uA4 ASP 96 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 2k5uA4 ARG 97 H 0.01 0.33 -0.17 -0.55 8.46 8.07 2k5uA4 ARG 97 HA 0.01 0.10 0.45 -0.75 4.34 4.15 2k5uA4 ARG 97 HB2 0.00 0.08 0.08 -0.04 1.90 2.02 2k5uA4 ARG 97 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 2k5uA4 ARG 97 HG2 0.01 -0.05 0.08 -0.04 1.67 1.66 2k5uA4 ARG 97 HG3 0.00 0.02 0.02 -0.04 1.67 1.67 2k5uA4 ARG 97 HD2 0.00 -0.00 -0.10 -0.04 3.22 3.09 2k5uA4 ARG 97 HD3 0.00 0.04 -0.03 -0.04 3.22 3.19 2k5uA4 SER 98 H 0.01 0.13 -0.16 -0.55 8.46 7.89 2k5uA4 SER 98 HA 0.01 0.14 0.38 -0.75 4.49 4.27 2k5uA4 SER 98 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.90 2k5uA4 SER 98 HB3 0.01 0.07 0.10 -0.04 3.93 4.06 2k5uA4 ARG 99 H 0.02 0.26 -0.72 -0.55 8.46 7.47 2k5uA4 ARG 99 HA 0.03 0.22 0.93 -0.75 4.34 4.77 2k5uA4 ARG 99 HB2 0.03 0.08 0.06 -0.04 1.90 2.03 2k5uA4 ARG 99 HB3 0.04 -0.07 0.17 -0.04 1.80 1.89 2k5uA4 ARG 99 HG2 0.02 0.12 -0.17 -0.04 1.67 1.61 2k5uA4 ARG 99 HG3 0.02 -0.02 -0.11 -0.04 1.67 1.52 2k5uA4 ARG 99 HD2 0.02 -0.05 0.04 -0.04 3.22 3.19 2k5uA4 ARG 99 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 2k5uA4 ILE 100 H 0.03 0.40 -0.10 -0.55 8.25 8.04 2k5uA4 ILE 100 HA 0.07 0.00 0.46 -0.75 4.18 3.96 2k5uA4 ILE 100 HB 0.03 -0.01 0.19 -0.04 1.89 2.06 2k5uA4 ILE 100 HG12 0.05 -0.06 0.03 -0.04 1.49 1.47 2k5uA4 ILE 100 HG13 0.02 -0.01 -0.02 -0.04 1.21 1.16 2k5uA4 ILE 100 HG23 0.02 -0.01 0.02 -0.04 0.93 0.93 2k5uA4 ILE 100 HD13 0.05 0.02 -0.30 -0.04 0.88 0.60 2k5uA4 GLY 101 H 0.04 0.21 -0.24 -0.55 8.43 7.90 2k5uA4 GLY 101 HA2 0.04 0.19 0.40 -0.51 4.01 4.13 2k5uA4 GLY 101 HA3 0.03 0.11 0.25 -0.51 4.01 3.89 2k5uA4 GLU 102 H 0.05 0.08 -0.42 -0.55 8.60 7.77 2k5uA4 GLU 102 HA 0.06 0.12 0.46 -0.75 4.29 4.17 2k5uA4 GLU 102 HB2 0.05 -0.01 0.19 -0.04 2.09 2.28 2k5uA4 GLU 102 HB3 0.08 -0.03 0.01 -0.04 1.99 2.01 2k5uA4 GLU 102 HG2 0.06 -0.03 0.07 -0.04 2.34 2.39 2k5uA4 GLU 102 HG3 0.05 0.05 0.06 -0.04 2.34 2.45 2k5uA4 ALA 103 H 0.12 0.43 -0.15 -0.55 8.40 8.25 2k5uA4 ALA 103 HA 0.33 -0.02 0.43 -0.75 4.34 4.33 2k5uA4 ALA 103 HB3 0.29 0.01 0.11 -0.04 1.41 1.77 2k5uA4 ARG 104 H 0.11 0.46 -0.20 -0.55 8.46 8.28 2k5uA4 ARG 104 HA 0.00 0.04 0.42 -0.75 4.34 4.05 2k5uA4 ARG 104 HB2 0.05 0.30 0.12 -0.04 1.90 2.33 2k5uA4 ARG 104 HB3 0.06 -0.10 0.20 -0.04 1.80 1.92 2k5uA4 ARG 104 HG2 0.05 -0.12 0.23 -0.04 1.67 1.79 2k5uA4 ARG 104 HG3 0.04 0.02 -0.00 -0.04 1.67 1.68 2k5uA4 ARG 104 HD2 0.03 0.14 -0.17 -0.04 3.22 3.18 2k5uA4 ARG 104 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 2k5uA4 GLU 105 H 0.05 0.33 -0.32 -0.55 8.60 8.11 2k5uA4 GLU 105 HA 0.00 0.08 0.42 -0.75 4.29 4.03 2k5uA4 GLU 105 HB2 0.05 0.09 0.21 -0.04 2.09 2.40 2k5uA4 GLU 105 HB3 0.04 -0.00 -0.01 -0.04 1.99 1.97 2k5uA4 GLU 105 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 2k5uA4 GLU 105 HG3 0.02 0.05 0.05 -0.04 2.34 2.43 2k5uA4 VAL 106 H 0.09 0.39 -0.17 -0.55 8.24 8.00 2k5uA4 VAL 106 HA 0.09 0.09 0.41 -0.75 4.13 3.96 2k5uA4 VAL 106 HB 0.18 -0.07 0.03 -0.04 2.12 2.22 2k5uA4 VAL 106 HG13 0.33 -0.02 0.06 -0.04 0.97 1.31 2k5uA4 VAL 106 HG23 0.28 -0.01 0.02 -0.04 0.95 1.20 2k5uA4 MET 107 H -0.15 0.35 -0.33 -0.55 8.47 7.78 2k5uA4 MET 107 HA -0.30 0.05 0.38 -0.75 4.52 3.89 2k5uA4 MET 107 HB2 -0.87 0.06 0.09 -0.04 2.15 1.39 2k5uA4 MET 107 HB3 -0.23 0.12 -0.03 -0.04 2.03 1.86 2k5uA4 MET 107 HG2 -0.93 -0.05 -0.05 -0.04 2.63 1.55 2k5uA4 MET 107 HG3 -0.17 -0.05 -0.09 -0.04 2.56 2.20 2k5uA4 MET 107 HE3 -0.54 0.01 -0.30 -0.04 2.10 1.23 2k5uA4 GLN 108 H -0.11 0.50 -0.20 -0.55 8.47 8.11 2k5uA4 GLN 108 HA -0.23 0.07 0.40 -0.75 4.36 3.84 2k5uA4 GLN 108 HB2 -0.06 0.04 0.20 -0.04 2.15 2.29 2k5uA4 GLN 108 HB3 -0.08 -0.04 -0.04 -0.04 2.02 1.81 2k5uA4 GLN 108 HG2 -0.06 0.03 0.00 -0.04 2.40 2.33 2k5uA4 GLN 108 HG3 -0.03 -0.07 -0.06 -0.04 2.39 2.19 2k5uA4 GLN 108 HE21 -0.16 -0.01 -0.11 -0.04 6.97 6.65 2k5uA4 GLN 108 HE22 -0.16 0.00 -0.08 -0.04 7.69 7.40 2k5uA4 ARG 109 H -0.05 0.63 -0.07 -0.55 8.46 8.41 2k5uA4 ARG 109 HA -0.05 0.05 0.43 -0.75 4.34 4.01 2k5uA4 ARG 109 HB2 0.01 0.09 0.13 -0.04 1.90 2.08 2k5uA4 ARG 109 HB3 0.04 0.05 0.04 -0.04 1.80 1.88 2k5uA4 ARG 109 HG2 0.02 0.00 -0.06 -0.04 1.67 1.60 2k5uA4 ARG 109 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 2k5uA4 ARG 109 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 2k5uA4 ARG 109 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.17 2k5uA4 MET 110 H -0.03 0.51 -0.20 -0.55 8.47 8.19 2k5uA4 MET 110 HA -0.04 0.02 0.43 -0.75 4.52 4.17 2k5uA4 MET 110 HB2 0.11 -0.06 0.03 -0.04 2.15 2.19 2k5uA4 MET 110 HB3 0.13 0.04 0.12 -0.04 2.03 2.28 2k5uA4 MET 110 HG2 0.04 -0.08 -0.03 -0.04 2.63 2.51 2k5uA4 MET 110 HG3 -0.14 0.15 0.13 -0.04 2.56 2.67 2k5uA4 MET 110 HE3 0.36 -0.03 -0.10 -0.04 2.10 2.29 2k5uA4 LEU 111 H -0.26 0.41 -0.41 -0.55 8.37 7.57 2k5uA4 LEU 111 HA -0.62 0.08 0.39 -0.75 4.35 3.44 2k5uA4 LEU 111 HB2 -0.92 0.10 0.10 -0.04 1.64 0.88 2k5uA4 LEU 111 HB3 -0.54 0.05 0.03 -0.04 1.64 1.13 2k5uA4 LEU 111 HG -1.57 0.05 0.05 -0.04 1.64 0.13 2k5uA4 LEU 111 HD13 -1.62 -0.03 -0.07 -0.04 0.93 -0.83 2k5uA4 LEU 111 HD23 -0.45 -0.01 -0.07 -0.04 0.89 0.32 2k5uA4 ASN 112 H -0.13 0.25 -0.82 -0.55 8.53 7.28 2k5uA4 ASN 112 HA -0.09 0.09 0.45 -0.75 4.76 4.46 2k5uA4 ASN 112 HB2 -0.09 0.01 0.08 -0.04 2.88 2.84 2k5uA4 ASN 112 HB3 -0.06 0.29 0.13 -0.04 2.79 3.11 2k5uA4 ASN 112 HD21 -0.03 -0.08 0.05 -0.04 7.03 6.93 2k5uA4 ASN 112 HD22 -0.05 0.03 0.05 -0.04 7.74 7.72 2k5uA4 GLU 113 H 0.03 0.33 -0.74 -0.55 8.60 7.67 2k5uA4 GLU 113 HA 0.02 0.00 0.56 -0.75 4.29 4.12 2k5uA4 GLU 113 HB2 0.19 0.31 0.12 -0.04 2.09 2.67 2k5uA4 GLU 113 HB3 0.19 -0.18 -0.02 -0.04 1.99 1.93 2k5uA4 GLU 113 HG2 -0.06 0.02 0.02 -0.04 2.34 2.27 2k5uA4 GLU 113 HG3 0.02 -0.10 0.01 -0.04 2.34 2.23 2k5uA4 ASP 114 H 0.02 0.23 0.23 -0.55 8.40 8.33 2k5uA4 ASP 114 HA 0.01 0.14 0.36 -0.75 4.63 4.39 2k5uA4 ASP 114 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 2k5uA4 ASP 114 HB3 -0.00 0.07 0.15 -0.04 2.70 2.87 2k5uA4 GLU 115 H 0.01 0.06 -0.27 -0.55 8.60 7.85 2k5uA4 GLU 115 HA -0.06 0.11 0.43 -0.75 4.29 4.01 2k5uA4 GLU 115 HB2 -0.08 -0.04 0.00 -0.04 2.09 1.93 2k5uA4 GLU 115 HB3 -0.19 0.10 0.05 -0.04 1.99 1.91 2k5uA4 GLU 115 HG2 -0.08 0.04 0.01 -0.04 2.34 2.28 2k5uA4 GLU 115 HG3 -0.03 -0.08 0.00 -0.04 2.34 2.19 2k5uA4 LEU 116 H 0.04 0.41 -0.62 -0.55 8.37 7.66 2k5uA4 LEU 116 HA -0.13 0.23 0.84 -0.75 4.35 4.54 2k5uA4 LEU 116 HB2 0.23 0.03 0.01 -0.04 1.64 1.87 2k5uA4 LEU 116 HB3 0.03 -0.02 0.09 -0.04 1.64 1.71 2k5uA4 LEU 116 HG -0.23 0.11 -0.06 -0.04 1.64 1.43 2k5uA4 LEU 116 HD13 -0.41 0.00 -0.40 -0.04 0.93 0.08 2k5uA4 LEU 116 HD23 0.15 -0.00 -0.11 -0.04 0.89 0.89 2k5uA4 ARG 117 H 0.05 0.23 -0.19 -0.55 8.46 8.00 2k5uA4 ARG 117 HA 0.21 0.13 0.37 -0.75 4.34 4.30 2k5uA4 ARG 117 HB2 0.03 0.10 0.21 -0.04 1.90 2.19 2k5uA4 ARG 117 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.73 2k5uA4 ARG 117 HG2 0.04 0.09 0.06 -0.04 1.67 1.82 2k5uA4 ARG 117 HG3 0.01 -0.08 -0.00 -0.04 1.67 1.55 2k5uA4 ARG 117 HD2 -0.00 -0.07 0.01 -0.04 3.22 3.12 2k5uA4 ARG 117 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 2k5uA4 ASN 118 H -0.03 0.05 -0.62 -0.55 8.53 7.39 2k5uA4 ASN 118 HA -0.00 0.22 0.82 -0.75 4.76 5.05 2k5uA4 ASN 118 HB2 -0.07 0.02 -0.01 -0.04 2.88 2.78 2k5uA4 ASN 118 HB3 -0.05 -0.01 0.13 -0.04 2.79 2.82 2k5uA4 ASN 118 HD21 0.00 0.22 -0.37 -0.04 7.03 6.84 2k5uA4 ASN 118 HD22 -0.01 -0.05 -0.16 -0.04 7.74 7.49 2k5uA4 ALA 119 H -0.20 0.56 -0.31 -0.55 8.40 7.91 2k5uA4 ALA 119 HA -0.38 0.09 0.63 -0.75 4.34 3.92 2k5uA4 ALA 119 HB3 -0.87 0.06 0.01 -0.04 1.41 0.57 2k5uA4 ALA 120 H -0.39 0.13 0.17 -0.55 8.40 7.76 2k5uA4 ALA 120 HA -0.22 0.26 0.71 -0.75 4.34 4.34 2k5uA4 ALA 120 HB3 -0.09 -0.01 0.11 -0.04 1.41 1.38 2k5uA4 TRP 121 H 0.20 0.52 0.34 -0.55 7.97 8.47 2k5uA4 TRP 121 HA 0.14 0.44 1.08 -0.75 4.62 5.54 2k5uA4 TRP 121 HB2 0.43 -0.12 -0.07 -0.04 3.23 3.42 2k5uA4 TRP 121 HB3 0.23 -0.08 -0.02 -0.04 3.23 3.32 2k5uA4 TRP 121 HD1 -0.03 0.09 -0.13 -0.04 7.22 7.11 2k5uA4 TRP 121 HE1 -0.14 0.02 0.02 -0.04 10.20 10.06 2k5uA4 TRP 121 HE3 0.07 -0.11 -0.15 -0.04 7.59 7.36 2k5uA4 TRP 121 HZ2 -0.09 0.12 -0.00 -0.04 7.44 7.42 2k5uA4 TRP 121 HZ3 0.01 -0.06 -0.19 -0.04 7.13 6.85 2k5uA4 TRP 121 HH2 -0.04 -0.03 -0.08 -0.04 7.19 6.99 2k5uA4 LEU 122 H 0.33 0.31 0.40 -0.55 8.37 8.87 2k5uA4 LEU 122 HA 0.18 0.12 1.11 -0.75 4.35 5.00 2k5uA4 LEU 122 HB2 0.04 0.08 -0.06 -0.04 1.64 1.66 2k5uA4 LEU 122 HB3 0.02 -0.04 0.13 -0.04 1.64 1.71 2k5uA4 LEU 122 HG -0.70 -0.08 -0.38 -0.04 1.64 0.44 2k5uA4 LEU 122 HD13 -0.18 0.05 0.01 -0.04 0.93 0.77 2k5uA4 LEU 122 HD23 -0.30 -0.00 -0.12 -0.04 0.89 0.43 2k5uA4 VAL 123 H -0.08 0.81 0.43 -0.55 8.24 8.85 2k5uA4 VAL 123 HA 0.11 0.42 1.11 -0.75 4.13 5.01 2k5uA4 VAL 123 HB -0.21 -0.16 0.16 -0.04 2.12 1.86 2k5uA4 VAL 123 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 2k5uA4 VAL 123 HG23 -0.48 0.02 -0.21 -0.04 0.95 0.23 2k5uA4 PHE 124 H 0.14 0.52 0.38 -0.55 8.34 8.83 2k5uA4 PHE 124 HA 0.02 0.28 1.08 -0.75 4.62 5.24 2k5uA4 PHE 124 HB2 0.05 0.07 -0.00 -0.04 3.15 3.22 2k5uA4 PHE 124 HB3 0.02 -0.09 -0.18 -0.04 3.06 2.78 2k5uA4 PHE 124 HD2 0.05 0.05 -0.08 -0.04 7.28 7.25 2k5uA4 PHE 124 HE2 0.05 -0.00 -0.13 -0.04 7.38 7.25 2k5uA4 PHE 124 HZ 0.05 -0.04 -0.55 -0.04 7.32 6.74 2k5uA4 ALA 125 H 0.20 0.76 0.36 -0.55 8.40 9.17 2k5uA4 ALA 125 HA 0.05 0.17 0.79 -0.75 4.34 4.60 2k5uA4 ALA 125 HB3 0.03 -0.03 0.09 -0.04 1.41 1.46 2k5uA4 ASN 126 H 0.02 0.48 0.31 -0.55 8.53 8.79 2k5uA4 ASN 126 HA -0.01 0.10 0.99 -0.75 4.76 5.08 2k5uA4 ASN 126 HB2 -0.00 0.15 0.15 -0.04 2.88 3.15 2k5uA4 ASN 126 HB3 -0.01 0.04 0.15 -0.04 2.79 2.92 2k5uA4 ASN 126 HD21 -0.00 0.07 -0.17 -0.04 7.03 6.88 2k5uA4 ASN 126 HD22 -0.05 0.00 -0.16 -0.04 7.74 7.49 2k5uA4 LYS 127 H -0.01 0.33 0.44 -0.55 8.42 8.62 2k5uA4 LYS 127 HA -0.01 -0.06 0.43 -0.75 4.32 3.93 2k5uA4 LYS 127 HB2 -0.00 -0.04 0.27 -0.04 1.87 2.05 2k5uA4 LYS 127 HB3 -0.01 0.01 0.30 -0.04 1.79 2.05 2k5uA4 LYS 127 HG2 -0.01 0.01 0.15 -0.04 1.46 1.56 2k5uA4 LYS 127 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 2k5uA4 LYS 127 HD2 -0.01 -0.25 0.34 -0.04 1.69 1.74 2k5uA4 LYS 127 HD3 -0.01 -0.02 0.11 -0.04 1.68 1.72 2k5uA4 LYS 127 HE2 -0.01 0.10 0.09 -0.04 2.99 3.13 2k5uA4 LYS 127 HE3 -0.01 -0.06 0.09 -0.04 2.99 2.97 2k5uA4 GLN 128 H -0.01 0.41 0.46 -0.55 8.47 8.78 2k5uA4 GLN 128 HA -0.01 0.20 0.44 -0.75 4.36 4.24 2k5uA4 GLN 128 HB2 -0.01 -0.08 -0.38 -0.04 2.15 1.64 2k5uA4 GLN 128 HB3 -0.01 0.07 -0.08 -0.04 2.02 1.96 2k5uA4 GLN 128 HG2 -0.00 -0.12 -0.07 -0.04 2.40 2.17 2k5uA4 GLN 128 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.34 2k5uA4 GLN 128 HE21 0.00 0.48 0.00 -0.04 6.97 7.41 2k5uA4 GLN 128 HE22 0.00 -0.09 -0.37 -0.04 7.69 7.19 2k5uA4 ASP 129 H -0.01 -0.17 -0.25 -0.55 8.40 7.42 2k5uA4 ASP 129 HA -0.01 0.19 0.46 -0.75 4.63 4.51 2k5uA4 ASP 129 HB2 -0.01 0.12 0.04 -0.04 2.71 2.82 2k5uA4 ASP 129 HB3 -0.01 -0.09 0.09 -0.04 2.70 2.64 2k5uA4 LEU 130 H -0.01 0.03 -0.40 -0.55 8.37 7.44 2k5uA4 LEU 130 HA -0.01 0.12 0.44 -0.75 4.35 4.15 2k5uA4 LEU 130 HB2 -0.01 0.14 0.15 -0.04 1.64 1.89 2k5uA4 LEU 130 HB3 -0.01 -0.11 -0.08 -0.04 1.64 1.40 2k5uA4 LEU 130 HG -0.01 0.03 0.04 -0.04 1.64 1.66 2k5uA4 LEU 130 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.91 2k5uA4 LEU 130 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 2k5uA4 PRO 131 HA -0.01 0.16 0.43 -0.51 4.44 4.52 2k5uA4 PRO 131 HB2 -0.01 0.04 0.03 -0.04 2.28 2.31 2k5uA4 PRO 131 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 2k5uA4 PRO 131 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 2k5uA4 PRO 131 HG3 -0.01 0.06 0.09 -0.04 2.03 2.14 2k5uA4 PRO 131 HD2 -0.01 0.01 0.23 -0.04 3.68 3.88 2k5uA4 PRO 131 HD3 -0.01 0.22 0.25 -0.04 3.65 4.07 2k5uA4 GLU 132 H -0.01 0.03 -0.32 -0.55 8.60 7.75 2k5uA4 GLU 132 HA -0.01 0.26 0.82 -0.75 4.29 4.61 2k5uA4 GLU 132 HB2 -0.00 0.01 0.17 -0.04 2.09 2.22 2k5uA4 GLU 132 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.96 2k5uA4 GLU 132 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.27 2k5uA4 GLU 132 HG3 -0.01 -0.01 -0.14 -0.04 2.34 2.14 2k5uA4 ALA 133 H -0.01 0.32 -0.47 -0.55 8.40 7.69 2k5uA4 ALA 133 HA -0.00 0.09 0.58 -0.75 4.34 4.26 2k5uA4 ALA 133 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 2k5uA4 MET 134 H -0.00 0.35 0.17 -0.55 8.47 8.43 2k5uA4 MET 134 HA -0.01 0.13 0.55 -0.75 4.52 4.44 2k5uA4 MET 134 HB2 -0.01 -0.06 0.03 -0.04 2.15 2.07 2k5uA4 MET 134 HB3 -0.01 0.05 0.08 -0.04 2.03 2.11 2k5uA4 MET 134 HG2 -0.00 0.30 0.21 -0.04 2.63 3.10 2k5uA4 MET 134 HG3 -0.01 -0.08 -0.20 -0.04 2.56 2.23 2k5uA4 MET 134 HE3 0.01 0.08 -0.07 -0.04 2.10 2.07 2k5uA4 SER 135 H -0.02 0.14 0.16 -0.55 8.46 8.19 2k5uA4 SER 135 HA -0.02 0.18 0.55 -0.75 4.49 4.45 2k5uA4 SER 135 HB2 -0.03 -0.08 0.14 -0.04 3.95 3.94 2k5uA4 SER 135 HB3 -0.02 -0.04 0.11 -0.04 3.93 3.94 2k5uA4 ALA 136 H -0.02 0.23 0.17 -0.55 8.40 8.23 2k5uA4 ALA 136 HA -0.03 0.08 0.27 -0.75 4.34 3.91 2k5uA4 ALA 136 HB3 -0.04 0.05 -0.02 -0.04 1.41 1.37 2k5uA4 ALA 137 H -0.05 0.08 -0.28 -0.55 8.40 7.60 2k5uA4 ALA 137 HA -0.09 0.14 0.38 -0.75 4.34 4.02 2k5uA4 ALA 137 HB3 -0.06 0.04 0.01 -0.04 1.41 1.37 2k5uA4 GLU 138 H -0.05 0.10 -0.24 -0.55 8.60 7.86 2k5uA4 GLU 138 HA -0.06 0.12 0.44 -0.75 4.29 4.03 2k5uA4 GLU 138 HB2 -0.03 -0.07 0.13 -0.04 2.09 2.08 2k5uA4 GLU 138 HB3 -0.03 0.03 -0.00 -0.04 1.99 1.95 2k5uA4 GLU 138 HG2 -0.04 0.03 0.08 -0.04 2.34 2.37 2k5uA4 GLU 138 HG3 -0.03 0.03 0.03 -0.04 2.34 2.34 2k5uA4 ILE 139 H -0.04 0.45 -0.30 -0.55 8.25 7.80 2k5uA4 ILE 139 HA -0.02 0.06 0.42 -0.75 4.18 3.88 2k5uA4 ILE 139 HB -0.04 0.07 -0.10 -0.04 1.89 1.78 2k5uA4 ILE 139 HG12 -0.02 -0.05 -0.22 -0.04 1.49 1.17 2k5uA4 ILE 139 HG13 -0.03 -0.02 -0.12 -0.04 1.21 1.00 2k5uA4 ILE 139 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2k5uA4 ILE 139 HD13 -0.00 0.02 -0.22 -0.04 0.88 0.64 2k5uA4 THR 140 H -0.08 0.58 -0.15 -0.55 8.28 8.08 2k5uA4 THR 140 HA -0.12 0.04 0.31 -0.75 4.39 3.86 2k5uA4 THR 140 HB -0.07 -0.01 -0.10 -0.04 4.32 4.11 2k5uA4 THR 140 HG23 -0.18 0.06 -0.05 -0.04 1.22 1.01 2k5uA4 GLU 141 H -0.11 0.36 -0.40 -0.55 8.60 7.91 2k5uA4 GLU 141 HA -0.07 0.01 0.49 -0.75 4.29 3.97 2k5uA4 GLU 141 HB2 -0.11 0.08 0.14 -0.04 2.09 2.15 2k5uA4 GLU 141 HB3 -0.08 0.02 -0.04 -0.04 1.99 1.86 2k5uA4 GLU 141 HG2 -0.20 0.01 0.02 -0.04 2.34 2.12 2k5uA4 GLU 141 HG3 -0.43 -0.01 -0.01 -0.04 2.34 1.84 2k5uA4 LYS 142 H -0.04 0.36 -0.23 -0.55 8.42 7.95 2k5uA4 LYS 142 HA -0.00 0.08 0.47 -0.75 4.32 4.11 2k5uA4 LYS 142 HB2 -0.01 0.01 0.22 -0.04 1.87 2.05 2k5uA4 LYS 142 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.66 2k5uA4 LYS 142 HG2 -0.02 0.15 0.09 -0.04 1.46 1.64 2k5uA4 LYS 142 HG3 -0.01 -0.12 -0.02 -0.04 1.46 1.27 2k5uA4 LYS 142 HD2 -0.00 0.04 0.03 -0.04 1.69 1.72 2k5uA4 LYS 142 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2k5uA4 LYS 142 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2k5uA4 LYS 142 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 2k5uA4 LEU 143 H -0.00 0.68 -0.11 -0.55 8.37 8.39 2k5uA4 LEU 143 HA 0.04 0.12 0.54 -0.75 4.35 4.30 2k5uA4 LEU 143 HB2 0.07 -0.04 0.08 -0.04 1.64 1.70 2k5uA4 LEU 143 HB3 0.03 0.01 0.04 -0.04 1.64 1.68 2k5uA4 LEU 143 HG -0.01 -0.10 -0.24 -0.04 1.64 1.25 2k5uA4 LEU 143 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 2k5uA4 LEU 143 HD23 -0.10 -0.01 -0.21 -0.04 0.89 0.52 2k5uA4 GLY 144 H 0.03 0.18 -0.92 -0.55 8.43 7.17 2k5uA4 GLY 144 HA2 0.07 0.04 0.29 -0.51 4.01 3.89 2k5uA4 GLY 144 HA3 0.06 0.12 0.35 -0.51 4.01 4.03 2k5uA4 LEU 145 H 0.05 0.48 -0.17 -0.55 8.37 8.19 2k5uA4 LEU 145 HA 0.57 0.15 0.33 -0.75 4.35 4.64 2k5uA4 LEU 145 HB2 -0.41 -0.01 -0.02 -0.04 1.64 1.16 2k5uA4 LEU 145 HB3 -0.14 -0.04 0.13 -0.04 1.64 1.55 2k5uA4 LEU 145 HG -0.78 0.07 -0.01 -0.04 1.64 0.88 2k5uA4 LEU 145 HD13 -1.16 -0.02 -0.16 -0.04 0.93 -0.45 2k5uA4 LEU 145 HD23 -0.13 -0.00 -0.28 -0.04 0.89 0.44 2k5uA4 HIS 146 H 0.18 0.16 -0.38 -0.55 8.41 7.82 2k5uA4 HIS 146 HA 0.06 0.14 0.44 -0.75 4.63 4.52 2k5uA4 HIS 146 HB2 0.01 -0.05 -0.04 -0.04 3.26 3.14 2k5uA4 HIS 146 HB3 0.02 0.06 -0.13 -0.04 3.20 3.11 2k5uA4 HIS 146 HD2 -0.04 -0.03 -0.13 -0.04 6.97 6.72 2k5uA4 HIS 146 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 2k5uA4 SER 147 H 0.16 0.20 -0.48 -0.55 8.46 7.79 2k5uA4 SER 147 HA 0.05 0.04 0.37 -0.75 4.49 4.20 2k5uA4 SER 147 HB2 0.07 0.01 0.13 -0.04 3.95 4.12 2k5uA4 SER 147 HB3 0.03 0.04 0.00 -0.04 3.93 3.95 2k5uA4 ILE 148 H 0.18 0.17 -0.86 -0.55 8.25 7.18 2k5uA4 ILE 148 HA -0.10 0.09 0.66 -0.75 4.18 4.08 2k5uA4 ILE 148 HB 0.39 0.15 0.08 -0.04 1.89 2.47 2k5uA4 ILE 148 HG12 -0.47 0.03 -0.04 -0.04 1.49 0.97 2k5uA4 ILE 148 HG13 -0.37 -0.00 -0.11 -0.04 1.21 0.69 2k5uA4 ILE 148 HG23 -0.26 -0.03 -0.18 -0.04 0.93 0.41 2k5uA4 ILE 148 HD13 -2.17 -0.01 -0.09 -0.04 0.88 -1.42 2k5uA4 ARG 149 H -0.08 0.24 0.13 -0.55 8.46 8.21 2k5uA4 ARG 149 HA -0.01 0.09 0.98 -0.75 4.34 4.64 2k5uA4 ARG 149 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.83 2k5uA4 ARG 149 HB3 -0.02 0.04 -0.06 -0.04 1.80 1.72 2k5uA4 ARG 149 HG2 -0.05 0.01 0.25 -0.04 1.67 1.84 2k5uA4 ARG 149 HG3 -0.03 -0.03 0.07 -0.04 1.67 1.63 2k5uA4 ARG 149 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 2k5uA4 ARG 149 HD3 -0.04 0.21 0.14 -0.04 3.22 3.49 2k5uA4 ASN 150 H 0.01 -0.08 0.18 -0.55 8.53 8.09 2k5uA4 ASN 150 HA 0.00 0.01 0.26 -0.75 4.76 4.28 2k5uA4 ASN 150 HB2 -0.06 0.04 -0.27 -0.04 2.88 2.54 2k5uA4 ASN 150 HB3 -0.01 0.04 0.13 -0.04 2.79 2.90 2k5uA4 ASN 150 HD21 0.00 -0.01 0.09 -0.04 7.03 7.07 2k5uA4 ASN 150 HD22 -0.01 -0.05 0.05 -0.04 7.74 7.69 2k5uA4 ARG 151 H 0.05 -0.17 0.17 -0.55 8.46 7.96 2k5uA4 ARG 151 HA 0.16 0.02 0.38 -0.75 4.34 4.14 2k5uA4 ARG 151 HB2 0.07 0.03 -0.22 -0.04 1.90 1.73 2k5uA4 ARG 151 HB3 0.11 0.05 0.23 -0.04 1.80 2.15 2k5uA4 ARG 151 HG2 0.09 -0.02 0.12 -0.04 1.67 1.82 2k5uA4 ARG 151 HG3 0.06 -0.02 0.02 -0.04 1.67 1.68 2k5uA4 ARG 151 HD2 0.09 -0.01 0.03 -0.04 3.22 3.29 2k5uA4 ARG 151 HD3 0.16 0.06 0.05 -0.04 3.22 3.44 2k5uA4 PRO 152 HA 0.16 0.22 0.60 -0.51 4.44 4.91 2k5uA4 PRO 152 HB2 0.13 0.05 -0.04 -0.04 2.28 2.38 2k5uA4 PRO 152 HB3 0.03 0.11 -0.05 -0.04 2.02 2.07 2k5uA4 PRO 152 HG2 -0.88 -0.00 -0.07 -0.04 2.03 1.04 2k5uA4 PRO 152 HG3 -0.38 0.02 -0.18 -0.04 2.03 1.45 2k5uA4 PRO 152 HD2 0.15 0.07 0.07 -0.04 3.68 3.93 2k5uA4 PRO 152 HD3 -0.02 -0.14 -0.42 -0.04 3.65 3.04 2k5uA4 TRP 153 H 0.54 0.09 0.04 -0.55 7.97 8.09 2k5uA4 TRP 153 HA 0.25 0.38 0.95 -0.75 4.62 5.45 2k5uA4 TRP 153 HB2 0.19 -0.08 -0.03 -0.04 3.23 3.26 2k5uA4 TRP 153 HB3 0.34 -0.00 -0.13 -0.04 3.23 3.40 2k5uA4 TRP 153 HD1 0.05 -0.05 0.05 -0.04 7.22 7.23 2k5uA4 TRP 153 HE1 -0.04 0.15 0.02 -0.04 10.20 10.29 2k5uA4 TRP 153 HE3 -0.01 -0.01 -0.20 -0.04 7.59 7.33 2k5uA4 TRP 153 HZ2 -0.07 0.06 0.09 -0.04 7.44 7.48 2k5uA4 TRP 153 HZ3 -0.24 -0.04 -0.14 -0.04 7.13 6.67 2k5uA4 TRP 153 HH2 -0.15 0.03 -0.14 -0.04 7.19 6.89 2k5uA4 PHE 154 H 0.35 0.38 0.37 -0.55 8.34 8.90 2k5uA4 PHE 154 HA 0.02 0.16 0.88 -0.75 4.62 4.93 2k5uA4 PHE 154 HB2 0.13 0.08 -0.10 -0.04 3.15 3.22 2k5uA4 PHE 154 HB3 0.04 -0.04 -0.01 -0.04 3.06 3.01 2k5uA4 PHE 154 HD2 0.08 0.05 -0.08 -0.04 7.28 7.29 2k5uA4 PHE 154 HE2 0.09 -0.01 0.04 -0.04 7.38 7.46 2k5uA4 PHE 154 HZ 0.40 -0.04 0.03 -0.04 7.32 7.67 2k5uA4 ILE 155 H -0.61 0.22 0.19 -0.55 8.25 7.50 2k5uA4 ILE 155 HA -0.15 0.31 1.10 -0.75 4.18 4.68 2k5uA4 ILE 155 HB -0.41 0.06 -0.12 -0.04 1.89 1.38 2k5uA4 ILE 155 HG12 -0.13 0.03 -0.04 -0.04 1.49 1.31 2k5uA4 ILE 155 HG13 -0.19 -0.02 -0.10 -0.04 1.21 0.86 2k5uA4 ILE 155 HG23 -0.27 0.00 -0.02 -0.04 0.93 0.60 2k5uA4 ILE 155 HD13 -0.07 -0.03 -0.35 -0.04 0.88 0.38 2k5uA4 GLN 156 H -0.01 0.47 0.24 -0.55 8.47 8.63 2k5uA4 GLN 156 HA 0.01 0.06 0.75 -0.75 4.36 4.43 2k5uA4 GLN 156 HB2 0.11 0.06 -0.24 -0.04 2.15 2.05 2k5uA4 GLN 156 HB3 0.33 -0.03 -0.03 -0.04 2.02 2.24 2k5uA4 GLN 156 HG2 -0.07 0.01 0.17 -0.04 2.40 2.46 2k5uA4 GLN 156 HG3 -0.12 0.04 -0.02 -0.04 2.39 2.24 2k5uA4 GLN 156 HE21 -0.05 -0.24 0.19 -0.04 6.97 6.83 2k5uA4 GLN 156 HE22 -0.04 0.13 0.17 -0.04 7.69 7.91 2k5uA4 ALA 157 H 0.00 0.17 0.20 -0.55 8.40 8.22 2k5uA4 ALA 157 HA 0.04 0.04 0.83 -0.75 4.34 4.49 2k5uA4 ALA 157 HB3 -0.01 0.00 0.14 -0.04 1.41 1.50 2k5uA4 THR 158 H 0.02 0.39 0.39 -0.55 8.28 8.53 2k5uA4 THR 158 HA -0.02 0.24 0.79 -0.75 4.39 4.65 2k5uA4 THR 158 HB -0.09 -0.14 -0.15 -0.04 4.32 3.90 2k5uA4 THR 158 HG23 -0.05 0.06 -0.52 -0.04 1.22 0.67 2k5uA4 CYS 159 H -0.04 0.65 0.15 -0.55 8.50 8.71 2k5uA4 CYS 159 HA -0.02 -0.18 1.09 -0.75 4.58 4.71 2k5uA4 CYS 159 HB2 -0.01 -0.06 0.15 -0.04 2.97 3.01 2k5uA4 CYS 159 HB3 -0.01 0.06 -0.04 -0.04 2.97 2.94 2k5uA4 ALA 160 H -0.03 0.13 0.12 -0.55 8.40 8.08 2k5uA4 ALA 160 HA -0.04 0.14 0.35 -0.75 4.34 4.03 2k5uA4 ALA 160 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 2k5uA4 THR 161 H -0.02 -0.06 -0.24 -0.55 8.28 7.42 2k5uA4 THR 161 HA -0.01 0.20 0.49 -0.75 4.39 4.31 2k5uA4 THR 161 HB -0.01 0.00 0.06 -0.04 4.32 4.33 2k5uA4 THR 161 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.16 2k5uA4 SER 162 H -0.01 -0.03 -0.04 -0.55 8.46 7.83 2k5uA4 SER 162 HA -0.00 0.24 0.59 -0.75 4.49 4.56 2k5uA4 SER 162 HB2 -0.01 -0.00 0.10 -0.04 3.95 4.00 2k5uA4 SER 162 HB3 -0.01 -0.13 0.06 -0.04 3.93 3.82 2k5uA4 GLY 163 H -0.01 0.15 -0.46 -0.55 8.43 7.56 2k5uA4 GLY 163 HA2 -0.01 0.04 0.24 -0.51 4.01 3.77 2k5uA4 GLY 163 HA3 0.01 0.18 0.43 -0.51 4.01 4.12 2k5uA4 GLU 164 H -0.01 0.01 -0.50 -0.55 8.60 7.55 2k5uA4 GLU 164 HA 0.01 0.10 0.55 -0.75 4.29 4.19 2k5uA4 GLU 164 HB2 -0.00 0.00 0.06 -0.04 2.09 2.10 2k5uA4 GLU 164 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 2k5uA4 GLU 164 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.32 2k5uA4 GLU 164 HG3 0.01 -0.02 0.05 -0.04 2.34 2.33 2k5uA4 GLY 165 H 0.03 0.20 0.25 -0.55 8.43 8.35 2k5uA4 GLY 165 HA2 -0.02 0.07 0.39 -0.51 4.01 3.93 2k5uA4 GLY 165 HA3 -0.03 0.26 0.90 -0.51 4.01 4.63 2k5uA4 LEU 166 H -0.03 0.26 -0.58 -0.55 8.37 7.48 2k5uA4 LEU 166 HA -0.30 0.13 0.37 -0.75 4.35 3.79 2k5uA4 LEU 166 HB2 -0.01 0.10 0.05 -0.04 1.64 1.73 2k5uA4 LEU 166 HB3 -0.13 0.07 -0.04 -0.04 1.64 1.50 2k5uA4 LEU 166 HG -0.05 -0.07 -0.37 -0.04 1.64 1.11 2k5uA4 LEU 166 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.85 2k5uA4 LEU 166 HD23 -0.18 -0.04 -0.37 -0.04 0.89 0.25 2k5uA4 TYR 167 H 0.14 0.23 0.05 -0.55 8.29 8.16 2k5uA4 TYR 167 HA 0.03 0.18 0.45 -0.75 4.56 4.47 2k5uA4 TYR 167 HB2 0.07 0.08 0.13 -0.04 3.06 3.31 2k5uA4 TYR 167 HB3 0.06 -0.09 0.12 -0.04 2.98 3.04 2k5uA4 TYR 167 HD2 0.08 -0.00 -0.04 -0.04 7.15 7.14 2k5uA4 TYR 167 HE2 0.06 0.06 -0.04 -0.04 6.85 6.89 2k5uA4 GLU 168 H 0.13 0.01 -0.15 -0.55 8.60 8.05 2k5uA4 GLU 168 HA 0.03 0.12 0.37 -0.75 4.29 4.06 2k5uA4 GLU 168 HB2 0.05 -0.10 0.10 -0.04 2.09 2.11 2k5uA4 GLU 168 HB3 -0.11 0.09 -0.05 -0.04 1.99 1.88 2k5uA4 GLU 168 HG2 -0.14 0.04 0.01 -0.04 2.34 2.22 2k5uA4 GLU 168 HG3 0.11 0.03 0.09 -0.04 2.34 2.53 2k5uA4 GLY 169 H 0.02 0.15 -0.68 -0.55 8.43 7.37 2k5uA4 GLY 169 HA2 0.10 0.07 0.45 -0.51 4.01 4.13 2k5uA4 GLY 169 HA3 0.40 0.12 0.24 -0.51 4.01 4.25 2k5uA4 LEU 170 H 0.09 0.40 -0.14 -0.55 8.37 8.17 2k5uA4 LEU 170 HA 0.24 0.08 0.43 -0.75 4.35 4.35 2k5uA4 LEU 170 HB2 0.06 0.06 0.11 -0.04 1.64 1.83 2k5uA4 LEU 170 HB3 -0.02 0.03 0.11 -0.04 1.64 1.72 2k5uA4 LEU 170 HG 0.04 0.02 -0.06 -0.04 1.64 1.60 2k5uA4 LEU 170 HD13 0.02 -0.00 -0.21 -0.04 0.93 0.70 2k5uA4 LEU 170 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.97 2k5uA4 GLU 171 H -0.08 0.61 -0.03 -0.55 8.60 8.54 2k5uA4 GLU 171 HA -0.06 0.06 0.34 -0.75 4.29 3.87 2k5uA4 GLU 171 HB2 -0.19 0.13 0.14 -0.04 2.09 2.13 2k5uA4 GLU 171 HB3 0.06 0.01 -0.07 -0.04 1.99 1.95 2k5uA4 GLU 171 HG2 -0.22 0.02 0.03 -0.04 2.34 2.13 2k5uA4 GLU 171 HG3 -0.76 -0.04 -0.02 -0.04 2.34 1.48 2k5uA4 TRP 172 H 0.33 0.32 -0.46 -0.55 7.97 7.61 2k5uA4 TRP 172 HA -0.08 0.01 0.39 -0.75 4.62 4.18 2k5uA4 TRP 172 HB2 -0.04 0.15 0.16 -0.04 3.23 3.46 2k5uA4 TRP 172 HB3 -0.21 -0.01 -0.05 -0.04 3.23 2.92 2k5uA4 TRP 172 HD1 -0.04 -0.06 0.03 -0.04 7.22 7.11 2k5uA4 TRP 172 HE1 0.00 -0.05 0.01 -0.04 10.20 10.12 2k5uA4 TRP 172 HE3 -0.62 0.03 -0.02 -0.04 7.59 6.94 2k5uA4 TRP 172 HZ2 0.03 -0.03 0.01 -0.04 7.44 7.41 2k5uA4 TRP 172 HZ3 0.03 0.01 0.01 -0.04 7.13 7.14 2k5uA4 TRP 172 HH2 0.08 -0.01 0.01 -0.04 7.19 7.23 2k5uA4 LEU 173 H 0.19 0.36 -0.31 -0.55 8.37 8.06 2k5uA4 LEU 173 HA 0.04 0.02 0.36 -0.75 4.35 4.01 2k5uA4 LEU 173 HB2 0.11 0.08 0.14 -0.04 1.64 1.93 2k5uA4 LEU 173 HB3 0.10 0.09 0.07 -0.04 1.64 1.86 2k5uA4 LEU 173 HG 0.07 -0.05 -0.06 -0.04 1.64 1.55 2k5uA4 LEU 173 HD13 0.03 0.00 -0.17 -0.04 0.93 0.75 2k5uA4 LEU 173 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 2k5uA4 SER 174 H 0.05 0.51 -0.31 -0.55 8.46 8.16 2k5uA4 SER 174 HA 0.01 0.04 0.36 -0.75 4.49 4.15 2k5uA4 SER 174 HB2 -0.00 0.21 0.16 -0.04 3.95 4.27 2k5uA4 SER 174 HB3 0.00 -0.05 -0.02 -0.04 3.93 3.82 2k5uA4 ASN 175 H -0.04 0.41 -0.20 -0.55 8.53 8.15 2k5uA4 ASN 175 HA -0.06 0.01 0.39 -0.75 4.76 4.34 2k5uA4 ASN 175 HB2 -0.20 0.20 0.20 -0.04 2.88 3.04 2k5uA4 ASN 175 HB3 -0.18 -0.02 -0.02 -0.04 2.79 2.53 2k5uA4 ASN 175 HD21 -0.17 0.10 0.01 -0.04 7.03 6.93 2k5uA4 ASN 175 HD22 -0.12 -0.08 -0.04 -0.04 7.74 7.46 2k5uA4 SER 176 H -0.07 0.39 -0.19 -0.55 8.46 8.04 2k5uA4 SER 176 HA -0.06 0.05 0.43 -0.75 4.49 4.16 2k5uA4 SER 176 HB2 -0.01 0.11 0.06 -0.04 3.95 4.06 2k5uA4 SER 176 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 2k5uA4 LEU 177 H -0.02 0.34 -0.31 -0.55 8.37 7.84 2k5uA4 LEU 177 HA -0.02 0.12 0.55 -0.75 4.35 4.24 2k5uA4 LEU 177 HB2 -0.00 0.12 0.13 -0.04 1.64 1.84 2k5uA4 LEU 177 HB3 -0.00 -0.03 -0.05 -0.04 1.64 1.52 2k5uA4 LEU 177 HG -0.03 0.04 0.08 -0.04 1.64 1.69 2k5uA4 LEU 177 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2k5uA4 LEU 177 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2k5uA4 LYS 178 H -0.02 0.41 -0.19 -0.55 8.42 8.06 2k5uA4 LYS 178 HA -0.00 0.11 0.69 -0.75 4.32 4.37 2k5uA4 LYS 178 HB2 0.00 -0.12 0.12 -0.04 1.87 1.83 2k5uA4 LYS 178 HB3 -0.00 0.01 0.08 -0.04 1.79 1.83 2k5uA4 LYS 178 HG2 -0.03 -0.08 -0.10 -0.04 1.46 1.21 2k5uA4 LYS 178 HG3 -0.03 0.30 0.10 -0.04 1.46 1.79 2k5uA4 LYS 178 HD2 -0.01 -0.02 -0.12 -0.04 1.69 1.50 2k5uA4 LYS 178 HD3 -0.01 -0.09 -0.04 -0.04 1.68 1.50 2k5uA4 LYS 178 HE2 -0.06 -0.05 0.00 -0.04 2.99 2.85 2k5uA4 LYS 178 HE3 -0.04 0.05 -0.10 -0.04 2.99 2.86 2k5uA4 ASN 179 H -0.03 0.36 -0.32 -0.55 8.53 8.00 2k5uA4 ASN 179 HA -0.02 0.12 0.81 -0.75 4.76 4.92 2k5uA4 ASN 179 HB2 -0.04 -0.10 0.07 -0.04 2.88 2.78 2k5uA4 ASN 179 HB3 -0.05 -0.05 0.04 -0.04 2.79 2.70 2k5uA4 ASN 179 HD21 -0.07 -0.08 -0.01 -0.04 7.03 6.82 2k5uA4 ASN 179 HD22 -0.08 -0.06 -0.04 -0.04 7.74 7.51 2k5uA4 SER 180 H -0.02 0.29 -0.27 -0.55 8.46 7.92 2k5uA4 SER 180 HA -0.02 0.13 0.58 -0.75 4.49 4.43 2k5uA4 SER 180 HB2 -0.02 0.10 0.04 -0.04 3.95 4.04 2k5uA4 SER 180 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.98 2k5uA4 THR 181 H -0.02 0.31 0.14 -0.55 8.28 8.17 2k5uA4 THR 181 HA -0.01 0.03 0.18 -0.75 4.39 3.84 2k5uA4 THR 181 HB -0.01 0.01 -0.05 -0.04 4.32 4.23 2k5uA4 THR 181 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02