============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 4 1.000 -0.312 85.240 -6.522 -99.200 -91.000 TYR 6 0.840 1.001 86.730 0.620 -99.200 -91.000 PHE 7 1.000 8.528 90.057 1.843 -99.200 -91.000 TYR 9 0.840 4.131 92.916 5.592 -99.200 -91.000 HIS 19 0.900 -0.375 75.170 3.975 -99.200 -91.000 PHE 27 1.000 10.091 78.489 2.086 -99.200 -91.000 PHE 28 1.000 9.563 80.536 -5.820 -99.200 -91.000 PHE 36 1.000 9.429 98.493 1.040 -99.200 -91.000 PHE 40 1.000 3.673 94.626 14.345 -99.200 -91.000 TRP 51 1.040 -4.877 88.964 13.724 -99.200 -91.000 TRP6 51 1.020 -3.833 86.954 14.398 -99.200 -91.000 HIS 52 0.900 -9.440 90.319 20.180 -99.200 -91.000 PHE 59 1.000 7.404 103.187 8.277 -99.200 -91.000 TRP 67 1.040 15.948 89.599 6.426 -99.200 -91.000 TRP6 67 1.020 16.811 88.225 4.704 -99.200 -91.000 TRP 71 1.040 3.795 82.215 2.099 -99.200 -91.000 TRP6 71 1.020 4.138 80.140 3.175 -99.200 -91.000 TYR 90 0.840 -3.129 94.899 5.456 -99.200 -91.000 TYR 110 0.840 -2.394 91.838 -0.639 -99.200 -91.000 TYR 114 0.840 -0.039 102.376 9.858 -99.200 -91.000 TYR 123 0.840 -0.445 90.126 13.434 -99.200 -91.000 TYR 139 0.840 12.982 90.821 9.958 -99.200 -91.000 TYR 151 0.840 -7.177 90.113 23.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q53A4 GLU 14 HA 0.02 -0.01 0.21 -0.75 4.29 3.76 2q53A4 GLU 14 HB2 0.02 -0.14 0.18 -0.04 2.09 2.11 2q53A4 GLU 14 HB3 0.02 0.02 0.08 -0.04 1.99 2.06 2q53A4 GLU 14 HG2 0.01 0.01 0.05 -0.04 2.34 2.38 2q53A4 GLU 14 HG3 0.01 0.02 0.06 -0.04 2.34 2.40 2q53A4 GLU 15 H 0.03 0.13 0.11 -0.55 8.60 8.32 2q53A4 GLU 15 HA 0.04 0.21 0.92 -0.75 4.29 4.72 2q53A4 GLU 15 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 2q53A4 GLU 15 HB3 0.03 -0.07 0.24 -0.04 1.99 2.16 2q53A4 GLU 15 HG2 0.02 0.00 0.02 -0.04 2.34 2.34 2q53A4 GLU 15 HG3 0.02 0.00 0.03 -0.04 2.34 2.36 2q53A4 SER 16 H 0.05 0.33 -0.11 -0.55 8.46 8.18 2q53A4 SER 16 HA 0.09 0.06 0.87 -0.75 4.49 4.74 2q53A4 SER 16 HB2 -0.01 -0.00 -0.01 -0.04 3.95 3.88 2q53A4 SER 16 HB3 -0.07 0.07 0.07 -0.04 3.93 3.96 2q53A4 PHE 17 H -0.20 0.25 0.18 -0.55 8.34 8.02 2q53A4 PHE 17 HA -0.06 0.19 0.69 -0.75 4.62 4.68 2q53A4 PHE 17 HB2 -0.02 -0.02 0.15 -0.04 3.15 3.22 2q53A4 PHE 17 HB3 -0.02 0.04 -0.17 -0.04 3.06 2.87 2q53A4 PHE 17 HD2 0.02 0.02 -0.24 -0.04 7.28 7.04 2q53A4 PHE 17 HE2 0.03 0.08 -0.22 -0.04 7.38 7.23 2q53A4 PHE 17 HZ -0.03 -0.00 -0.21 -0.04 7.32 7.03 2q53A4 LEU 18 H 0.17 0.18 0.22 -0.55 8.37 8.39 2q53A4 LEU 18 HA -0.20 0.44 1.12 -0.75 4.35 4.96 2q53A4 LEU 18 HB2 -0.04 0.10 0.19 -0.04 1.64 1.86 2q53A4 LEU 18 HB3 -0.10 -0.04 -0.02 -0.04 1.64 1.44 2q53A4 LEU 18 HG -0.27 -0.06 -0.15 -0.04 1.64 1.13 2q53A4 LEU 18 HD13 -0.24 0.02 -0.10 -0.04 0.93 0.57 2q53A4 LEU 18 HD23 -0.94 0.05 -0.20 -0.04 0.89 -0.24 2q53A4 TYR 19 H 0.12 0.55 0.32 -0.55 8.29 8.74 2q53A4 TYR 19 HA 0.22 0.34 1.04 -0.75 4.56 5.40 2q53A4 TYR 19 HB2 0.31 -0.01 -0.13 -0.04 3.06 3.20 2q53A4 TYR 19 HB3 0.13 0.00 0.09 -0.04 2.98 3.16 2q53A4 TYR 19 HD2 0.19 0.06 -0.12 -0.04 7.15 7.25 2q53A4 TYR 19 HE2 0.07 -0.02 -0.11 -0.04 6.85 6.75 2q53A4 PHE 20 H 0.24 0.58 0.18 -0.55 8.34 8.79 2q53A4 PHE 20 HA -0.17 0.14 0.54 -0.75 4.62 4.37 2q53A4 PHE 20 HB2 -0.07 -0.05 -0.13 -0.04 3.15 2.86 2q53A4 PHE 20 HB3 -0.03 0.00 -0.02 -0.04 3.06 2.97 2q53A4 PHE 20 HD2 -0.03 -0.04 -0.33 -0.04 7.28 6.84 2q53A4 PHE 20 HE2 -0.10 0.03 -0.27 -0.04 7.38 7.00 2q53A4 PHE 20 HZ -0.15 0.23 -0.40 -0.04 7.32 6.95 2q53A4 ALA 21 H -0.49 0.95 0.37 -0.55 8.40 8.68 2q53A4 ALA 21 HA -0.55 0.04 0.79 -0.75 4.34 3.87 2q53A4 ALA 21 HB3 -0.13 -0.03 -0.10 -0.04 1.41 1.11 2q53A4 TYR 22 H -0.79 0.05 0.12 -0.55 8.29 7.12 2q53A4 TYR 22 HA -0.24 0.27 0.94 -0.75 4.56 4.78 2q53A4 TYR 22 HB2 -0.04 0.05 0.05 -0.04 3.06 3.08 2q53A4 TYR 22 HB3 -0.34 0.04 -0.23 -0.04 2.98 2.41 2q53A4 TYR 22 HD2 -0.04 0.03 -0.26 -0.04 7.15 6.85 2q53A4 TYR 22 HE2 0.08 0.00 -0.11 -0.04 6.85 6.78 2q53A4 GLY 23 H -0.39 -0.11 -0.01 -0.55 8.43 7.37 2q53A4 GLY 23 HA2 -0.05 0.31 0.79 -0.51 4.01 4.55 2q53A4 GLY 23 HA3 -0.12 -0.08 0.40 -0.51 4.01 3.71 2q53A4 SER 24 H -0.10 0.12 0.13 -0.55 8.46 8.07 2q53A4 SER 24 HA -0.23 0.22 0.35 -0.75 4.49 4.08 2q53A4 SER 24 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 2q53A4 SER 24 HB3 -0.40 0.03 0.10 -0.04 3.93 3.62 2q53A4 ASN 25 H -0.04 -0.01 -0.35 -0.55 8.53 7.58 2q53A4 ASN 25 HA -0.00 0.13 0.43 -0.75 4.76 4.56 2q53A4 ASN 25 HB2 0.04 -0.09 -0.01 -0.04 2.88 2.78 2q53A4 ASN 25 HB3 0.02 0.09 0.10 -0.04 2.79 2.95 2q53A4 ASN 25 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.96 2q53A4 ASN 25 HD22 0.24 0.00 -0.06 -0.04 7.74 7.88 2q53A4 LEU 26 H 0.03 0.30 -0.98 -0.55 8.37 7.18 2q53A4 LEU 26 HA 0.20 0.04 0.42 -0.75 4.35 4.26 2q53A4 LEU 26 HB2 0.02 0.15 -0.06 -0.04 1.64 1.71 2q53A4 LEU 26 HB3 0.06 -0.03 -0.29 -0.04 1.64 1.33 2q53A4 LEU 26 HG -0.02 -0.09 -0.39 -0.04 1.64 1.09 2q53A4 LEU 26 HD13 0.06 0.01 -0.10 -0.04 0.93 0.87 2q53A4 LEU 26 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 2q53A4 LEU 27 H 0.10 0.30 -0.11 -0.55 8.37 8.11 2q53A4 LEU 27 HA 0.12 0.17 0.77 -0.75 4.35 4.66 2q53A4 LEU 27 HB2 0.04 0.34 0.15 -0.04 1.64 2.13 2q53A4 LEU 27 HB3 0.04 -0.06 0.14 -0.04 1.64 1.72 2q53A4 LEU 27 HG 0.03 -0.39 -0.08 -0.04 1.64 1.16 2q53A4 LEU 27 HD13 0.03 0.08 0.12 -0.04 0.93 1.12 2q53A4 LEU 27 HD23 0.04 0.05 -0.01 -0.04 0.89 0.93 2q53A4 THR 28 H 0.10 0.21 0.16 -0.55 8.28 8.20 2q53A4 THR 28 HA -0.08 0.15 0.37 -0.75 4.39 4.08 2q53A4 THR 28 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 2q53A4 THR 28 HG23 -0.14 0.02 -0.07 -0.04 1.22 0.99 2q53A4 GLU 29 H -0.01 0.15 0.02 -0.55 8.60 8.21 2q53A4 GLU 29 HA 0.01 0.11 0.36 -0.75 4.29 4.02 2q53A4 GLU 29 HB2 0.02 0.01 0.03 -0.04 2.09 2.11 2q53A4 GLU 29 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 2q53A4 GLU 29 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 2q53A4 GLU 29 HG3 0.05 0.02 0.01 -0.04 2.34 2.38 2q53A4 ARG 30 H -0.02 0.01 -0.64 -0.55 8.46 7.26 2q53A4 ARG 30 HA 0.04 0.04 0.35 -0.75 4.34 4.02 2q53A4 ARG 30 HB2 0.07 0.00 0.02 -0.04 1.90 1.95 2q53A4 ARG 30 HB3 0.01 0.11 0.07 -0.04 1.80 1.96 2q53A4 ARG 30 HG2 0.08 0.17 -0.19 -0.04 1.67 1.70 2q53A4 ARG 30 HG3 0.03 -0.04 -0.49 -0.04 1.67 1.13 2q53A4 ARG 30 HD2 0.11 -0.01 -0.00 -0.04 3.22 3.28 2q53A4 ARG 30 HD3 0.26 -0.01 -0.06 -0.04 3.22 3.37 2q53A4 ILE 31 H -0.20 0.59 -0.05 -0.55 8.25 8.05 2q53A4 ILE 31 HA -0.13 -0.03 0.36 -0.75 4.18 3.62 2q53A4 ILE 31 HB -0.55 0.08 0.09 -0.04 1.89 1.47 2q53A4 ILE 31 HG12 -0.32 -0.03 -0.07 -0.04 1.49 1.03 2q53A4 ILE 31 HG13 -0.23 -0.09 0.02 -0.04 1.21 0.87 2q53A4 ILE 31 HG23 -1.08 0.05 -0.09 -0.04 0.93 -0.23 2q53A4 ILE 31 HD13 -0.90 0.02 -0.07 -0.04 0.88 -0.11 2q53A4 HIS 32 H -0.16 0.49 -0.36 -0.55 8.41 7.84 2q53A4 HIS 32 HA -0.12 0.11 -0.10 -0.75 4.63 3.76 2q53A4 HIS 32 HB2 -0.05 0.04 0.03 -0.04 3.26 3.25 2q53A4 HIS 32 HB3 -0.04 -0.07 0.00 -0.04 3.20 3.06 2q53A4 HIS 32 HD2 -0.17 0.02 -0.08 -0.04 6.97 6.70 2q53A4 HIS 32 HE1 0.07 -0.11 0.02 -0.04 7.75 7.69 2q53A4 LEU 33 H 0.01 0.39 -0.72 -0.55 8.37 7.51 2q53A4 LEU 33 HA 0.01 0.01 0.35 -0.75 4.35 3.97 2q53A4 LEU 33 HB2 0.01 0.00 0.10 -0.04 1.64 1.71 2q53A4 LEU 33 HB3 0.00 -0.10 -0.02 -0.04 1.64 1.49 2q53A4 LEU 33 HG 0.03 0.30 0.14 -0.04 1.64 2.07 2q53A4 LEU 33 HD13 0.04 -0.05 -0.01 -0.04 0.93 0.87 2q53A4 LEU 33 HD23 0.02 -0.04 -0.03 -0.04 0.89 0.80 2q53A4 ARG 34 H -0.02 0.21 -0.07 -0.55 8.46 8.02 2q53A4 ARG 34 HA -0.02 0.17 0.84 -0.75 4.34 4.58 2q53A4 ARG 34 HB2 -0.04 0.03 0.03 -0.04 1.90 1.87 2q53A4 ARG 34 HB3 -0.04 -0.03 0.03 -0.04 1.80 1.71 2q53A4 ARG 34 HG2 -0.02 -0.05 -0.13 -0.04 1.67 1.44 2q53A4 ARG 34 HG3 -0.03 -0.01 -0.02 -0.04 1.67 1.57 2q53A4 ARG 34 HD2 -0.02 0.11 -0.01 -0.04 3.22 3.26 2q53A4 ARG 34 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.09 2q53A4 ASN 35 H -0.04 0.40 -0.17 -0.55 8.53 8.18 2q53A4 ASN 35 HA -0.04 0.14 0.79 -0.75 4.76 4.90 2q53A4 ASN 35 HB2 -0.10 0.06 0.03 -0.04 2.88 2.82 2q53A4 ASN 35 HB3 -0.06 -0.04 -0.00 -0.04 2.79 2.65 2q53A4 ASN 35 HD21 -0.11 -0.05 -0.09 -0.04 7.03 6.73 2q53A4 ASN 35 HD22 -0.13 0.16 0.03 -0.04 7.74 7.75 2q53A4 PRO 36 HA -0.25 0.08 0.44 -0.51 4.44 4.21 2q53A4 PRO 36 HB2 -0.11 -0.03 -0.02 -0.04 2.28 2.08 2q53A4 PRO 36 HB3 -0.08 0.11 0.09 -0.04 2.02 2.10 2q53A4 PRO 36 HG2 -0.06 -0.08 0.01 -0.04 2.03 1.86 2q53A4 PRO 36 HG3 -0.04 0.03 -0.00 -0.04 2.03 1.97 2q53A4 PRO 36 HD2 -0.04 0.19 -0.17 -0.04 3.68 3.61 2q53A4 PRO 36 HD3 -0.04 0.24 -0.37 -0.04 3.65 3.44 2q53A4 SER 37 H -0.07 0.07 -0.36 -0.55 8.46 7.56 2q53A4 SER 37 HA -0.09 0.18 0.64 -0.75 4.49 4.47 2q53A4 SER 37 HB2 -0.01 0.00 0.18 -0.04 3.95 4.08 2q53A4 SER 37 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.84 2q53A4 ALA 38 H 0.01 0.46 -0.46 -0.55 8.40 7.87 2q53A4 ALA 38 HA 0.08 0.15 0.60 -0.75 4.34 4.41 2q53A4 ALA 38 HB3 -0.07 -0.03 -0.04 -0.04 1.41 1.23 2q53A4 ALA 39 H 0.23 0.58 0.25 -0.55 8.40 8.90 2q53A4 ALA 39 HA 0.40 0.13 0.93 -0.75 4.34 5.05 2q53A4 ALA 39 HB3 0.19 0.01 0.05 -0.04 1.41 1.62 2q53A4 PHE 40 H 0.51 0.12 0.14 -0.55 8.34 8.56 2q53A4 PHE 40 HA -0.35 0.06 0.45 -0.75 4.62 4.02 2q53A4 PHE 40 HB2 -0.07 0.01 0.10 -0.04 3.15 3.15 2q53A4 PHE 40 HB3 0.01 -0.02 0.11 -0.04 3.06 3.12 2q53A4 PHE 40 HD2 -0.46 0.01 -0.13 -0.04 7.28 6.66 2q53A4 PHE 40 HE2 -0.22 0.02 -0.10 -0.04 7.38 7.04 2q53A4 PHE 40 HZ -0.14 -0.07 -0.02 -0.04 7.32 7.06 2q53A4 PHE 41 H -0.75 0.50 0.38 -0.55 8.34 7.91 2q53A4 PHE 41 HA -0.24 0.17 0.90 -0.75 4.62 4.70 2q53A4 PHE 41 HB2 -0.17 -0.03 -0.18 -0.04 3.15 2.73 2q53A4 PHE 41 HB3 -0.33 -0.02 -0.08 -0.04 3.06 2.58 2q53A4 PHE 41 HD2 -0.12 0.02 -0.12 -0.04 7.28 7.02 2q53A4 PHE 41 HE2 -0.05 -0.02 -0.08 -0.04 7.38 7.19 2q53A4 PHE 41 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.16 2q53A4 CYS 42 H -0.72 0.38 0.30 -0.55 8.50 7.91 2q53A4 CYS 42 HA -0.62 0.09 0.44 -0.75 4.58 3.73 2q53A4 CYS 42 HB2 -0.17 -0.03 0.17 -0.04 2.97 2.89 2q53A4 CYS 42 HB3 -0.47 0.20 -0.16 -0.04 2.97 2.50 2q53A4 VAL 43 H 0.07 0.14 0.24 -0.55 8.24 8.13 2q53A4 VAL 43 HA 0.07 0.20 0.93 -0.75 4.13 4.57 2q53A4 VAL 43 HB 0.13 -0.11 0.23 -0.04 2.12 2.34 2q53A4 VAL 43 HG13 0.22 0.03 -0.02 -0.04 0.97 1.15 2q53A4 VAL 43 HG23 0.21 0.06 0.05 -0.04 0.95 1.24 2q53A4 ALA 44 H 0.24 0.64 0.33 -0.55 8.40 9.08 2q53A4 ALA 44 HA 0.12 0.13 0.71 -0.75 4.34 4.54 2q53A4 ALA 44 HB3 -0.05 -0.02 -0.39 -0.04 1.41 0.91 2q53A4 ARG 45 H -0.48 0.62 0.21 -0.55 8.46 8.26 2q53A4 ARG 45 HA -0.92 0.18 0.98 -0.75 4.34 3.83 2q53A4 ARG 45 HB2 -4.00 -0.01 -0.07 -0.04 1.90 -2.22 2q53A4 ARG 45 HB3 -1.09 0.07 0.10 -0.04 1.80 0.85 2q53A4 ARG 45 HG2 -0.70 -0.04 -0.46 -0.04 1.67 0.43 2q53A4 ARG 45 HG3 -1.39 -0.05 -0.19 -0.04 1.67 -0.01 2q53A4 ARG 45 HD2 -0.32 0.00 -0.10 -0.04 3.22 2.76 2q53A4 ARG 45 HD3 -0.63 -0.01 -0.07 -0.04 3.22 2.46 2q53A4 LEU 46 H -0.51 0.62 0.10 -0.55 8.37 8.03 2q53A4 LEU 46 HA -0.51 0.16 0.83 -0.75 4.35 4.07 2q53A4 LEU 46 HB2 -0.97 -0.02 -0.10 -0.04 1.64 0.51 2q53A4 LEU 46 HB3 -0.43 0.06 0.15 -0.04 1.64 1.39 2q53A4 LEU 46 HG -1.13 0.03 -0.31 -0.04 1.64 0.18 2q53A4 LEU 46 HD13 -0.75 -0.01 -0.09 -0.04 0.93 0.04 2q53A4 LEU 46 HD23 -1.15 -0.01 -0.20 -0.04 0.89 -0.51 2q53A4 GLN 47 H -0.24 0.19 0.09 -0.55 8.47 7.96 2q53A4 GLN 47 HA -0.12 0.08 0.59 -0.75 4.36 4.15 2q53A4 GLN 47 HB2 -0.15 -0.00 0.09 -0.04 2.15 2.05 2q53A4 GLN 47 HB3 -0.05 0.02 -0.02 -0.04 2.02 1.92 2q53A4 GLN 47 HG2 -0.05 -0.01 0.00 -0.04 2.40 2.30 2q53A4 GLN 47 HG3 -0.04 -0.00 0.10 -0.04 2.39 2.40 2q53A4 GLN 47 HE21 -0.04 -0.04 -0.05 -0.04 6.97 6.80 2q53A4 GLN 47 HE22 -0.03 0.13 -0.03 -0.04 7.69 7.72 2q53A4 ASP 48 H 0.01 0.47 0.26 -0.55 8.40 8.58 2q53A4 ASP 48 HA 0.01 0.16 0.34 -0.75 4.63 4.38 2q53A4 ASP 48 HB2 0.05 0.21 -0.12 -0.04 2.71 2.81 2q53A4 ASP 48 HB3 -0.04 -0.09 0.03 -0.04 2.70 2.57 2q53A4 PHE 49 H 0.13 0.25 -0.28 -0.55 8.34 7.88 2q53A4 PHE 49 HA -0.12 0.15 0.68 -0.75 4.62 4.57 2q53A4 PHE 49 HB2 -0.14 0.07 -0.24 -0.04 3.15 2.79 2q53A4 PHE 49 HB3 -0.17 -0.04 -0.23 -0.04 3.06 2.58 2q53A4 PHE 49 HD2 -0.10 0.08 -0.54 -0.04 7.28 6.67 2q53A4 PHE 49 HE2 -0.04 0.00 -0.15 -0.04 7.38 7.15 2q53A4 PHE 49 HZ -0.04 -0.01 -0.08 -0.04 7.32 7.15 2q53A4 LYS 50 H -0.39 0.48 0.20 -0.55 8.42 8.16 2q53A4 LYS 50 HA -0.17 0.14 0.93 -0.75 4.32 4.47 2q53A4 LYS 50 HB2 -0.35 -0.03 -0.18 -0.04 1.87 1.27 2q53A4 LYS 50 HB3 -1.65 -0.01 0.01 -0.04 1.79 0.11 2q53A4 LYS 50 HG2 -0.27 0.19 -0.17 -0.04 1.46 1.17 2q53A4 LYS 50 HG3 -0.12 -0.03 0.06 -0.04 1.46 1.32 2q53A4 LYS 50 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 2q53A4 LYS 50 HD3 0.28 -0.02 -0.09 -0.04 1.68 1.82 2q53A4 LYS 50 HE2 0.13 0.04 -0.03 -0.04 2.99 3.09 2q53A4 LYS 50 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.98 2q53A4 LEU 51 H -0.09 0.16 0.16 -0.55 8.37 8.06 2q53A4 LEU 51 HA -0.22 0.20 0.68 -0.75 4.35 4.26 2q53A4 LEU 51 HB2 0.01 -0.02 0.16 -0.04 1.64 1.75 2q53A4 LEU 51 HB3 0.01 -0.03 0.15 -0.04 1.64 1.73 2q53A4 LEU 51 HG -0.29 0.06 -0.15 -0.04 1.64 1.22 2q53A4 LEU 51 HD13 -0.17 0.04 0.15 -0.04 0.93 0.91 2q53A4 LEU 51 HD23 0.18 -0.00 -0.00 -0.04 0.89 1.02 2q53A4 ASP 52 H -0.30 0.43 0.30 -0.55 8.40 8.28 2q53A4 ASP 52 HA 0.11 0.14 0.58 -0.75 4.63 4.71 2q53A4 ASP 52 HB2 0.29 0.06 -0.36 -0.04 2.71 2.66 2q53A4 ASP 52 HB3 0.10 -0.04 -0.23 -0.04 2.70 2.49 2q53A4 PHE 53 H 0.27 0.20 0.08 -0.55 8.34 8.34 2q53A4 PHE 53 HA 0.04 0.45 0.68 -0.75 4.62 5.04 2q53A4 PHE 53 HB2 0.09 -0.03 0.06 -0.04 3.15 3.23 2q53A4 PHE 53 HB3 0.08 0.04 -0.14 -0.04 3.06 3.00 2q53A4 PHE 53 HD2 0.14 -0.01 -0.31 -0.04 7.28 7.06 2q53A4 PHE 53 HE2 0.09 -0.06 -0.13 -0.04 7.38 7.24 2q53A4 PHE 53 HZ 0.01 0.01 -0.06 -0.04 7.32 7.25 2q53A4 GLY 54 H 0.04 0.43 0.15 -0.55 8.43 8.49 2q53A4 GLY 54 HA2 0.22 0.18 0.82 -0.51 4.01 4.71 2q53A4 GLY 54 HA3 0.36 -0.01 0.13 -0.51 4.01 3.97 2q53A4 ASN 55 H 0.17 0.47 0.18 -0.55 8.53 8.81 2q53A4 ASN 55 HA 0.04 0.10 0.87 -0.75 4.76 5.01 2q53A4 ASN 55 HB2 0.06 -0.07 -0.15 -0.04 2.88 2.68 2q53A4 ASN 55 HB3 0.04 0.21 -0.97 -0.04 2.79 2.03 2q53A4 ASN 55 HD21 0.06 0.00 -0.14 -0.04 7.03 6.92 2q53A4 ASN 55 HD22 0.06 0.06 -0.16 -0.04 7.74 7.66 2q53A4 SER 56 H -0.00 0.16 0.12 -0.55 8.46 8.18 2q53A4 SER 56 HA 0.03 0.11 0.46 -0.75 4.49 4.33 2q53A4 SER 56 HB2 -0.10 0.04 0.04 -0.04 3.95 3.89 2q53A4 SER 56 HB3 -0.02 -0.06 0.11 -0.04 3.93 3.92 2q53A4 GLN 57 H 0.04 0.56 0.39 -0.55 8.47 8.91 2q53A4 GLN 57 HA 0.02 0.05 0.35 -0.75 4.36 4.02 2q53A4 GLN 57 HB2 0.01 0.05 0.09 -0.04 2.15 2.25 2q53A4 GLN 57 HB3 0.01 -0.03 0.18 -0.04 2.02 2.14 2q53A4 GLN 57 HG2 0.01 -0.06 -0.37 -0.04 2.40 1.94 2q53A4 GLN 57 HG3 0.01 0.02 -0.01 -0.04 2.39 2.37 2q53A4 GLN 57 HE21 0.02 0.11 0.15 -0.04 6.97 7.20 2q53A4 GLN 57 HE22 0.00 -0.14 0.05 -0.04 7.69 7.56 2q53A4 GLY 58 H 0.04 0.46 -0.39 -0.55 8.43 7.99 2q53A4 GLY 58 HA2 0.03 -0.07 0.26 -0.51 4.01 3.72 2q53A4 GLY 58 HA3 0.02 0.06 0.42 -0.51 4.01 4.00 2q53A4 LYS 59 H 0.02 0.68 -0.51 -0.55 8.42 8.05 2q53A4 LYS 59 HA 0.02 0.08 0.74 -0.75 4.32 4.40 2q53A4 LYS 59 HB2 0.01 0.06 0.04 -0.04 1.87 1.94 2q53A4 LYS 59 HB3 0.01 -0.04 -0.06 -0.04 1.79 1.66 2q53A4 LYS 59 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 2q53A4 LYS 59 HG3 0.01 0.16 -0.14 -0.04 1.46 1.45 2q53A4 LYS 59 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2q53A4 LYS 59 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.56 2q53A4 LYS 59 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2q53A4 LYS 59 HE3 0.01 0.06 0.00 -0.04 2.99 3.02 2q53A4 THR 60 H 0.02 0.16 0.07 -0.55 8.28 7.99 2q53A4 THR 60 HA 0.03 -0.01 0.32 -0.75 4.39 3.97 2q53A4 THR 60 HB 0.02 0.00 0.04 -0.04 4.32 4.34 2q53A4 THR 60 HG23 0.02 0.03 -0.23 -0.04 1.22 1.00 2q53A4 SER 61 H 0.01 0.14 0.15 -0.55 8.46 8.22 2q53A4 SER 61 HA -0.02 0.13 0.43 -0.75 4.49 4.28 2q53A4 SER 61 HB2 0.03 0.17 0.24 -0.04 3.95 4.36 2q53A4 SER 61 HB3 0.02 0.06 0.23 -0.04 3.93 4.20 2q53A4 GLN 62 H -0.10 0.22 0.21 -0.55 8.47 8.26 2q53A4 GLN 62 HA -0.29 0.19 0.75 -0.75 4.36 4.25 2q53A4 GLN 62 HB2 -0.09 0.00 0.11 -0.04 2.15 2.14 2q53A4 GLN 62 HB3 -0.10 0.01 0.19 -0.04 2.02 2.08 2q53A4 GLN 62 HG2 -0.04 0.11 0.00 -0.04 2.40 2.43 2q53A4 GLN 62 HG3 -0.03 -0.00 0.03 -0.04 2.39 2.35 2q53A4 GLN 62 HE21 0.02 -0.07 -0.09 -0.04 6.97 6.79 2q53A4 GLN 62 HE22 -0.02 0.40 -0.16 -0.04 7.69 7.86 2q53A4 THR 63 H -0.23 -0.10 -0.19 -0.55 8.28 7.22 2q53A4 THR 63 HA -0.37 0.23 0.88 -0.75 4.39 4.39 2q53A4 THR 63 HB -0.22 -0.04 0.11 -0.04 4.32 4.13 2q53A4 THR 63 HG23 -0.75 0.01 -0.06 -0.04 1.22 0.37 2q53A4 TRP 64 H -0.11 -0.04 0.00 -0.55 7.97 7.28 2q53A4 TRP 64 HA -0.08 0.23 0.86 -0.75 4.62 4.87 2q53A4 TRP 64 HB2 -0.24 0.08 0.05 -0.04 3.23 3.07 2q53A4 TRP 64 HB3 -0.13 -0.04 0.06 -0.04 3.23 3.08 2q53A4 TRP 64 HD1 -0.19 0.01 0.02 -0.04 7.22 7.01 2q53A4 TRP 64 HE1 -0.02 0.06 -0.02 -0.04 10.20 10.18 2q53A4 TRP 64 HE3 0.16 -0.11 -0.01 -0.04 7.59 7.59 2q53A4 TRP 64 HZ2 0.13 0.03 -0.03 -0.04 7.44 7.52 2q53A4 TRP 64 HZ3 0.16 0.04 -0.21 -0.04 7.13 7.08 2q53A4 TRP 64 HH2 0.12 0.05 -0.04 -0.04 7.19 7.28 2q53A4 HIS 65 H -0.47 0.11 -0.21 -0.55 8.41 7.31 2q53A4 HIS 65 HA -0.13 0.23 0.31 -0.75 4.63 4.29 2q53A4 HIS 65 HB2 -0.91 0.04 -0.11 -0.04 3.26 2.25 2q53A4 HIS 65 HB3 -0.64 -0.03 0.13 -0.04 3.20 2.63 2q53A4 HIS 65 HD2 -0.13 0.01 -0.01 -0.04 6.97 6.79 2q53A4 HIS 65 HE1 -0.12 0.03 -0.07 -0.04 7.75 7.54 2q53A4 GLY 66 H 0.03 0.15 -0.16 -0.55 8.43 7.90 2q53A4 GLY 66 HA2 0.06 0.09 0.33 -0.51 4.01 3.99 2q53A4 GLY 66 HA3 0.07 -0.03 0.39 -0.51 4.01 3.93 2q53A4 GLY 67 H 0.08 0.49 -0.10 -0.55 8.43 8.35 2q53A4 GLY 67 HA2 0.07 0.09 0.27 -0.51 4.01 3.94 2q53A4 GLY 67 HA3 0.16 0.25 0.01 -0.51 4.01 3.92 2q53A4 ILE 68 H -0.01 0.31 0.35 -0.55 8.25 8.35 2q53A4 ILE 68 HA -0.52 0.11 0.77 -0.75 4.18 3.79 2q53A4 ILE 68 HB -0.38 -0.13 0.24 -0.04 1.89 1.58 2q53A4 ILE 68 HG12 -0.04 0.04 0.24 -0.04 1.49 1.69 2q53A4 ILE 68 HG13 0.03 0.18 -0.06 -0.04 1.21 1.32 2q53A4 ILE 68 HG23 -0.44 0.01 0.08 -0.04 0.93 0.53 2q53A4 ILE 68 HD13 0.13 -0.01 0.07 -0.04 0.88 1.02 2q53A4 ALA 69 H 0.21 -0.03 0.19 -0.55 8.40 8.23 2q53A4 ALA 69 HA -0.26 0.37 0.63 -0.75 4.34 4.33 2q53A4 ALA 69 HB3 0.24 -0.02 0.10 -0.04 1.41 1.69 2q53A4 THR 70 H -0.01 0.41 0.32 -0.55 8.28 8.46 2q53A4 THR 70 HA 0.44 0.06 0.39 -0.75 4.39 4.52 2q53A4 THR 70 HB -0.14 0.20 -0.09 -0.04 4.32 4.25 2q53A4 THR 70 HG23 -0.40 0.02 -0.43 -0.04 1.22 0.37 2q53A4 ILE 71 H 0.04 0.24 0.22 -0.55 8.25 8.21 2q53A4 ILE 71 HA -0.19 0.38 0.76 -0.75 4.18 4.37 2q53A4 ILE 71 HB 0.06 -0.04 -0.13 -0.04 1.89 1.74 2q53A4 ILE 71 HG12 -0.16 -0.04 -0.06 -0.04 1.49 1.20 2q53A4 ILE 71 HG13 0.18 -0.00 -0.19 -0.04 1.21 1.15 2q53A4 ILE 71 HG23 -0.76 -0.02 -0.34 -0.04 0.93 -0.22 2q53A4 ILE 71 HD13 -0.11 0.00 -0.21 -0.04 0.88 0.52 2q53A4 PHE 72 H -0.36 0.37 0.24 -0.55 8.34 8.04 2q53A4 PHE 72 HA -0.03 0.11 0.65 -0.75 4.62 4.59 2q53A4 PHE 72 HB2 -0.01 0.02 0.06 -0.04 3.15 3.18 2q53A4 PHE 72 HB3 0.07 0.04 -0.16 -0.04 3.06 2.97 2q53A4 PHE 72 HD2 0.03 0.11 -0.40 -0.04 7.28 6.98 2q53A4 PHE 72 HE2 0.04 -0.01 -0.16 -0.04 7.38 7.21 2q53A4 PHE 72 HZ 0.04 -0.01 -0.10 -0.04 7.32 7.21 2q53A4 GLN 73 H -0.10 0.12 0.12 -0.55 8.47 8.06 2q53A4 GLN 73 HA -0.71 0.20 0.61 -0.75 4.36 3.70 2q53A4 GLN 73 HB2 -0.15 -0.04 0.15 -0.04 2.15 2.07 2q53A4 GLN 73 HB3 -0.26 0.03 0.04 -0.04 2.02 1.78 2q53A4 GLN 73 HG2 -0.93 0.08 0.02 -0.04 2.40 1.53 2q53A4 GLN 73 HG3 -0.58 -0.09 0.05 -0.04 2.39 1.74 2q53A4 GLN 73 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.88 2q53A4 GLN 73 HE22 -0.11 0.03 -0.00 -0.04 7.69 7.56 2q53A4 SER 74 H -0.19 0.67 -0.09 -0.55 8.46 8.31 2q53A4 SER 74 HA 0.04 0.12 0.59 -0.75 4.49 4.49 2q53A4 SER 74 HB2 0.18 0.09 -0.37 -0.04 3.95 3.82 2q53A4 SER 74 HB3 -0.08 -0.09 -0.21 -0.04 3.93 3.51 2q53A4 PRO 75 HA -0.01 -0.02 0.50 -0.51 4.44 4.40 2q53A4 PRO 75 HB2 0.00 0.02 0.09 -0.04 2.28 2.35 2q53A4 PRO 75 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2q53A4 PRO 75 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 2q53A4 PRO 75 HG3 -0.03 0.05 0.06 -0.04 2.03 2.08 2q53A4 PRO 75 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 2q53A4 PRO 75 HD3 -0.02 0.16 0.02 -0.04 3.65 3.76 2q53A4 GLY 76 H 0.00 0.09 0.21 -0.55 8.43 8.19 2q53A4 GLY 76 HA2 0.01 -0.04 0.41 -0.51 4.01 3.89 2q53A4 GLY 76 HA3 0.02 0.18 0.76 -0.51 4.01 4.46 2q53A4 ASP 77 H 0.01 0.40 -0.36 -0.55 8.40 7.90 2q53A4 ASP 77 HA 0.04 0.07 0.57 -0.75 4.63 4.56 2q53A4 ASP 77 HB2 -0.03 0.08 -0.15 -0.04 2.71 2.57 2q53A4 ASP 77 HB3 -0.00 0.09 0.17 -0.04 2.70 2.92 2q53A4 GLU 78 H 0.09 0.21 0.30 -0.55 8.60 8.66 2q53A4 GLU 78 HA -0.03 0.12 0.91 -0.75 4.29 4.53 2q53A4 GLU 78 HB2 -0.11 -0.07 -0.02 -0.04 2.09 1.85 2q53A4 GLU 78 HB3 0.01 0.04 -0.07 -0.04 1.99 1.93 2q53A4 GLU 78 HG2 0.18 0.02 0.03 -0.04 2.34 2.53 2q53A4 GLU 78 HG3 0.37 0.01 0.02 -0.04 2.34 2.70 2q53A4 VAL 79 H -0.20 0.35 0.08 -0.55 8.24 7.92 2q53A4 VAL 79 HA 0.17 0.16 0.85 -0.75 4.13 4.56 2q53A4 VAL 79 HB -0.08 0.00 0.08 -0.04 2.12 2.08 2q53A4 VAL 79 HG13 0.09 0.01 -0.19 -0.04 0.97 0.84 2q53A4 VAL 79 HG23 0.01 0.04 -0.46 -0.04 0.95 0.50 2q53A4 TRP 80 H -1.18 0.12 0.07 -0.55 7.97 6.43 2q53A4 TRP 80 HA -0.16 0.11 0.80 -0.75 4.62 4.61 2q53A4 TRP 80 HB2 -1.62 -0.03 0.10 -0.04 3.23 1.65 2q53A4 TRP 80 HB3 -0.32 0.08 0.07 -0.04 3.23 3.02 2q53A4 TRP 80 HD1 -0.49 0.00 -0.03 -0.04 7.22 6.66 2q53A4 TRP 80 HE1 -0.04 0.00 -0.04 -0.04 10.20 10.08 2q53A4 TRP 80 HE3 -0.07 0.16 -0.13 -0.04 7.59 7.51 2q53A4 TRP 80 HZ2 -0.03 0.00 -0.03 -0.04 7.44 7.34 2q53A4 TRP 80 HZ3 -0.04 -0.00 -0.21 -0.04 7.13 6.83 2q53A4 TRP 80 HH2 -0.04 0.00 -0.07 -0.04 7.19 7.04 2q53A4 GLY 81 H 0.37 0.58 0.40 -0.55 8.43 9.22 2q53A4 GLY 81 HA2 -0.05 0.11 0.52 -0.51 4.01 4.08 2q53A4 GLY 81 HA3 -0.60 0.07 0.27 -0.51 4.01 3.24 2q53A4 VAL 82 H -0.29 0.58 0.29 -0.55 8.24 8.28 2q53A4 VAL 82 HA -0.14 0.13 1.06 -0.75 4.13 4.42 2q53A4 VAL 82 HB -0.17 0.02 0.14 -0.04 2.12 2.07 2q53A4 VAL 82 HG13 -1.23 -0.02 -0.22 -0.04 0.97 -0.54 2q53A4 VAL 82 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.88 2q53A4 VAL 83 H -0.33 0.66 0.37 -0.55 8.24 8.38 2q53A4 VAL 83 HA -0.11 0.19 0.71 -0.75 4.13 4.17 2q53A4 VAL 83 HB -0.09 0.02 0.17 -0.04 2.12 2.19 2q53A4 VAL 83 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 2q53A4 VAL 83 HG23 0.11 -0.01 -0.22 -0.04 0.95 0.79 2q53A4 TRP 84 H 0.10 0.44 0.31 -0.55 7.97 8.28 2q53A4 TRP 84 HA -0.01 0.17 1.00 -0.75 4.62 5.04 2q53A4 TRP 84 HB2 0.14 -0.05 0.05 -0.04 3.23 3.34 2q53A4 TRP 84 HB3 0.06 0.02 -0.05 -0.04 3.23 3.22 2q53A4 TRP 84 HD1 -0.30 0.11 -0.00 -0.04 7.22 6.98 2q53A4 TRP 84 HE1 -0.12 0.23 0.00 -0.04 10.20 10.28 2q53A4 TRP 84 HE3 0.12 -0.00 -0.70 -0.04 7.59 6.97 2q53A4 TRP 84 HZ2 0.00 0.09 -0.45 -0.04 7.44 7.04 2q53A4 TRP 84 HZ3 0.10 -0.04 -0.12 -0.04 7.13 7.02 2q53A4 TRP 84 HH2 -0.01 -0.10 -0.23 -0.04 7.19 6.80 2q53A4 LYS 85 H 0.23 0.82 0.22 -0.55 8.42 9.13 2q53A4 LYS 85 HA -0.23 0.43 0.95 -0.75 4.32 4.71 2q53A4 LYS 85 HB2 -0.16 -0.04 -0.05 -0.04 1.87 1.57 2q53A4 LYS 85 HB3 0.08 0.04 0.11 -0.04 1.79 1.98 2q53A4 LYS 85 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.38 2q53A4 LYS 85 HG3 -0.23 0.08 0.04 -0.04 1.46 1.31 2q53A4 LYS 85 HD2 -0.14 -0.01 -0.05 -0.04 1.69 1.45 2q53A4 LYS 85 HD3 0.10 0.01 -0.02 -0.04 1.68 1.74 2q53A4 LYS 85 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2q53A4 LYS 85 HE3 -0.09 -0.01 -0.08 -0.04 2.99 2.77 2q53A4 ASN 87 HA 0.05 0.14 0.44 -0.75 4.76 4.64 2q53A4 ASN 87 HB2 0.03 0.08 0.13 -0.04 2.88 3.08 2q53A4 ASN 87 HB3 0.05 -0.07 0.07 -0.04 2.79 2.80 2q53A4 ASN 87 HD21 0.03 -0.01 0.07 -0.04 7.03 7.08 2q53A4 ASN 87 HD22 0.03 0.04 0.07 -0.04 7.74 7.83 2q53A4 LYS 88 H 0.14 0.74 0.14 -0.55 8.42 8.88 2q53A4 LYS 88 HA 0.34 0.06 0.32 -0.75 4.32 4.29 2q53A4 LYS 88 HB2 0.07 0.02 0.03 -0.04 1.87 1.96 2q53A4 LYS 88 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 2q53A4 LYS 88 HG2 0.18 -0.03 -0.23 -0.04 1.46 1.34 2q53A4 LYS 88 HG3 0.17 -0.09 -0.68 -0.04 1.46 0.83 2q53A4 LYS 88 HD2 0.05 0.17 0.07 -0.04 1.69 1.93 2q53A4 LYS 88 HD3 0.02 -0.08 -0.04 -0.04 1.68 1.54 2q53A4 LYS 88 HE2 0.06 -0.11 -0.10 -0.04 2.99 2.80 2q53A4 LYS 88 HE3 0.07 0.09 -0.20 -0.04 2.99 2.91 2q53A4 SER 89 H 0.07 0.16 -0.30 -0.55 8.46 7.84 2q53A4 SER 89 HA 0.02 0.08 0.45 -0.75 4.49 4.28 2q53A4 SER 89 HB2 0.02 0.00 0.10 -0.04 3.95 4.04 2q53A4 SER 89 HB3 0.03 0.01 0.08 -0.04 3.93 4.00 2q53A4 ASN 90 H 0.14 0.65 -0.53 -0.55 8.53 8.24 2q53A4 ASN 90 HA 0.04 0.06 0.58 -0.75 4.76 4.69 2q53A4 ASN 90 HB2 0.07 0.03 0.06 -0.04 2.88 3.00 2q53A4 ASN 90 HB3 0.18 0.13 -0.03 -0.04 2.79 3.02 2q53A4 ASN 90 HD21 -0.02 -0.01 -0.05 -0.04 7.03 6.91 2q53A4 ASN 90 HD22 0.01 0.09 -0.13 -0.04 7.74 7.67 2q53A4 LEU 91 H 0.06 0.46 -0.36 -0.55 8.37 7.97 2q53A4 LEU 91 HA -0.06 0.03 0.28 -0.75 4.35 3.85 2q53A4 LEU 91 HB2 -0.13 0.42 0.21 -0.04 1.64 2.10 2q53A4 LEU 91 HB3 -0.08 -0.06 0.02 -0.04 1.64 1.48 2q53A4 LEU 91 HG -0.19 -0.04 -0.04 -0.04 1.64 1.33 2q53A4 LEU 91 HD13 -0.86 -0.00 -0.01 -0.04 0.93 0.01 2q53A4 LEU 91 HD23 -0.20 0.00 -0.00 -0.04 0.89 0.65 2q53A4 ASN 92 H -0.01 0.20 -0.24 -0.55 8.53 7.94 2q53A4 ASN 92 HA -0.01 0.04 0.34 -0.75 4.76 4.38 2q53A4 ASN 92 HB2 -0.00 0.06 0.09 -0.04 2.88 2.99 2q53A4 ASN 92 HB3 -0.01 0.01 -0.04 -0.04 2.79 2.71 2q53A4 ASN 92 HD21 -0.01 0.00 0.01 -0.04 7.03 7.00 2q53A4 ASN 92 HD22 -0.01 0.09 0.05 -0.04 7.74 7.82 2q53A4 SER 93 H -0.00 0.19 -0.13 -0.55 8.46 7.98 2q53A4 SER 93 HA -0.02 -0.00 0.38 -0.75 4.49 4.09 2q53A4 SER 93 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 2q53A4 SER 93 HB3 -0.02 0.12 0.10 -0.04 3.93 4.10 2q53A4 LEU 94 H -0.02 0.54 -0.18 -0.55 8.37 8.16 2q53A4 LEU 94 HA -0.14 -0.01 0.34 -0.75 4.35 3.79 2q53A4 LEU 94 HB2 -0.03 0.05 0.00 -0.04 1.64 1.62 2q53A4 LEU 94 HB3 0.02 0.11 0.04 -0.04 1.64 1.77 2q53A4 LEU 94 HG -0.16 -0.02 -0.19 -0.04 1.64 1.23 2q53A4 LEU 94 HD13 -0.48 -0.01 -0.06 -0.04 0.93 0.34 2q53A4 LEU 94 HD23 -0.21 -0.00 -0.14 -0.04 0.89 0.50 2q53A4 ASP 95 H -0.00 0.65 -0.17 -0.55 8.40 8.33 2q53A4 ASP 95 HA 0.04 -0.01 0.33 -0.75 4.63 4.24 2q53A4 ASP 95 HB2 0.01 0.17 0.22 -0.04 2.71 3.08 2q53A4 ASP 95 HB3 0.03 -0.09 -0.04 -0.04 2.70 2.55 2q53A4 GLU 96 H -0.04 0.56 -0.08 -0.55 8.60 8.49 2q53A4 GLU 96 HA -0.02 -0.05 0.52 -0.75 4.29 3.99 2q53A4 GLU 96 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 2q53A4 GLU 96 HB3 -0.03 0.08 0.15 -0.04 1.99 2.15 2q53A4 GLU 96 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 2q53A4 GLU 96 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 2q53A4 GLN 97 H -0.08 0.88 0.05 -0.55 8.47 8.77 2q53A4 GLN 97 HA -0.06 -0.03 0.38 -0.75 4.36 3.90 2q53A4 GLN 97 HB2 -0.16 0.13 0.12 -0.04 2.15 2.21 2q53A4 GLN 97 HB3 -0.10 -0.09 0.02 -0.04 2.02 1.81 2q53A4 GLN 97 HG2 -0.05 -0.08 0.02 -0.04 2.40 2.25 2q53A4 GLN 97 HG3 -0.07 0.27 0.05 -0.04 2.39 2.60 2q53A4 GLN 97 HE21 -0.07 0.03 -0.27 -0.04 6.97 6.63 2q53A4 GLN 97 HE22 -0.05 -0.09 -0.37 -0.04 7.69 7.14 2q53A4 GLU 98 H -0.23 0.42 -0.48 -0.55 8.60 7.75 2q53A4 GLU 98 HA -0.22 0.05 0.56 -0.75 4.29 3.92 2q53A4 GLU 98 HB2 -0.56 0.03 -0.03 -0.04 2.09 1.49 2q53A4 GLU 98 HB3 -0.70 -0.04 0.06 -0.04 1.99 1.27 2q53A4 GLU 98 HG2 -0.62 0.43 0.04 -0.04 2.34 2.15 2q53A4 GLU 98 HG3 -2.02 -0.08 -0.11 -0.04 2.34 0.10 2q53A4 GLY 99 H -0.04 0.69 -0.52 -0.55 8.43 8.00 2q53A4 GLY 99 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 2q53A4 GLY 99 HA3 0.04 -0.01 0.31 -0.51 4.01 3.84 2q53A4 VAL 100 H 0.02 0.37 -0.24 -0.55 8.24 7.85 2q53A4 VAL 100 HA 0.14 0.63 0.47 -0.75 4.13 4.61 2q53A4 VAL 100 HB 0.08 -0.10 0.04 -0.04 2.12 2.11 2q53A4 VAL 100 HG13 0.12 -0.00 0.02 -0.04 0.97 1.06 2q53A4 VAL 100 HG23 0.22 0.01 -0.16 -0.04 0.95 0.98 2q53A4 LYS 101 H 0.04 0.06 -0.30 -0.55 8.42 7.66 2q53A4 LYS 101 HA 0.03 0.12 0.48 -0.75 4.32 4.20 2q53A4 LYS 101 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.83 2q53A4 LYS 101 HB3 0.02 0.00 0.10 -0.04 1.79 1.87 2q53A4 LYS 101 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 2q53A4 LYS 101 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.37 2q53A4 LYS 101 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2q53A4 LYS 101 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2q53A4 LYS 101 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2q53A4 LYS 101 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 2q53A4 SER 102 H 0.04 0.72 -0.45 -0.55 8.46 8.23 2q53A4 SER 102 HA 0.02 0.10 0.79 -0.75 4.49 4.65 2q53A4 SER 102 HB2 0.02 -0.12 0.03 -0.04 3.95 3.83 2q53A4 SER 102 HB3 0.03 0.20 0.11 -0.04 3.93 4.23 2q53A4 GLY 103 H 0.05 0.38 -0.23 -0.55 8.43 8.08 2q53A4 GLY 103 HA2 0.04 0.07 0.18 -0.51 4.01 3.80 2q53A4 GLY 103 HA3 0.02 0.02 0.39 -0.51 4.01 3.94 2q53A4 TYR 105 HA 0.10 0.05 0.27 -0.75 4.56 4.23 2q53A4 TYR 105 HB2 0.03 0.13 -0.00 -0.04 3.06 3.17 2q53A4 TYR 105 HB3 0.21 -0.07 0.01 -0.04 2.98 3.09 2q53A4 TYR 105 HD2 0.08 0.07 -0.04 -0.04 7.15 7.22 2q53A4 TYR 105 HE2 0.06 -0.02 -0.00 -0.04 6.85 6.84 2q53A4 VAL 106 H 0.32 0.32 0.29 -0.55 8.24 8.61 2q53A4 VAL 106 HA 0.17 0.13 0.87 -0.75 4.13 4.54 2q53A4 VAL 106 HB 0.11 0.05 0.01 -0.04 2.12 2.25 2q53A4 VAL 106 HG13 0.14 0.06 -0.03 -0.04 0.97 1.09 2q53A4 VAL 106 HG23 0.08 0.03 0.10 -0.04 0.95 1.12 2q53A4 VAL 107 H 0.11 0.08 0.17 -0.55 8.24 8.05 2q53A4 VAL 107 HA -0.30 0.14 0.65 -0.75 4.13 3.88 2q53A4 VAL 107 HB -0.02 -0.04 0.10 -0.04 2.12 2.11 2q53A4 VAL 107 HG13 -0.21 0.00 -0.00 -0.04 0.97 0.72 2q53A4 VAL 107 HG23 0.08 -0.00 0.04 -0.04 0.95 1.02 2q53A4 ILE 108 H -0.24 0.65 0.45 -0.55 8.25 8.56 2q53A4 ILE 108 HA -0.00 0.14 0.70 -0.75 4.18 4.26 2q53A4 ILE 108 HB 0.07 -0.00 0.00 -0.04 1.89 1.92 2q53A4 ILE 108 HG12 0.05 0.03 -0.92 -0.04 1.49 0.61 2q53A4 ILE 108 HG13 0.03 -0.03 -0.69 -0.04 1.21 0.47 2q53A4 ILE 108 HG23 0.11 0.05 -0.36 -0.04 0.93 0.69 2q53A4 ILE 108 HD13 0.16 0.00 -0.36 -0.04 0.88 0.64 2q53A4 GLU 109 H 0.01 0.24 0.17 -0.55 8.60 8.48 2q53A4 GLU 109 HA -0.02 0.36 1.03 -0.75 4.29 4.90 2q53A4 GLU 109 HB2 -0.03 -0.01 -0.02 -0.04 2.09 2.00 2q53A4 GLU 109 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.98 2q53A4 GLU 109 HG2 -0.03 -0.03 -0.28 -0.04 2.34 1.96 2q53A4 GLU 109 HG3 -0.02 0.06 0.01 -0.04 2.34 2.34 2q53A4 VAL 110 H -0.05 0.72 0.32 -0.55 8.24 8.68 2q53A4 VAL 110 HA -0.08 0.15 0.73 -0.75 4.13 4.19 2q53A4 VAL 110 HB -0.39 0.03 -0.10 -0.04 2.12 1.62 2q53A4 VAL 110 HG13 -0.14 -0.01 -0.37 -0.04 0.97 0.42 2q53A4 VAL 110 HG23 -0.24 0.01 -0.31 -0.04 0.95 0.36 2q53A4 LYS 111 H -0.15 0.23 0.11 -0.55 8.42 8.05 2q53A4 LYS 111 HA -0.13 0.22 0.88 -0.75 4.32 4.53 2q53A4 LYS 111 HB2 -0.09 -0.00 0.11 -0.04 1.87 1.84 2q53A4 LYS 111 HB3 -0.09 0.01 -0.08 -0.04 1.79 1.59 2q53A4 LYS 111 HG2 -0.06 0.01 -0.16 -0.04 1.46 1.21 2q53A4 LYS 111 HG3 -0.05 -0.04 -0.18 -0.04 1.46 1.15 2q53A4 LYS 111 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.56 2q53A4 LYS 111 HD3 -0.04 0.01 -0.09 -0.04 1.68 1.51 2q53A4 LYS 111 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.83 2q53A4 LYS 111 HE3 -0.02 0.00 -0.08 -0.04 2.99 2.84 2q53A4 VAL 112 H -0.20 0.56 0.21 -0.55 8.24 8.26 2q53A4 VAL 112 HA -0.37 0.26 0.94 -0.75 4.13 4.20 2q53A4 VAL 112 HB -0.49 -0.04 -0.32 -0.04 2.12 1.23 2q53A4 VAL 112 HG13 -1.07 -0.01 -0.43 -0.04 0.97 -0.58 2q53A4 VAL 112 HG23 -0.22 0.01 -0.16 -0.04 0.95 0.54 2q53A4 ALA 113 H -0.30 0.50 0.27 -0.55 8.40 8.33 2q53A4 ALA 113 HA -0.10 0.31 0.93 -0.75 4.34 4.72 2q53A4 ALA 113 HB3 -0.13 -0.01 -0.08 -0.04 1.41 1.15 2q53A4 THR 114 H -0.04 0.80 0.31 -0.55 8.28 8.81 2q53A4 THR 114 HA 0.05 0.29 0.62 -0.75 4.39 4.60 2q53A4 THR 114 HB 0.02 0.04 0.25 -0.04 4.32 4.59 2q53A4 THR 114 HG23 -0.02 0.14 0.08 -0.04 1.22 1.38 2q53A4 GLN 115 H 0.14 0.28 0.24 -0.55 8.47 8.58 2q53A4 GLN 115 HA 0.27 0.13 0.45 -0.75 4.36 4.45 2q53A4 GLN 115 HB2 0.07 0.01 0.11 -0.04 2.15 2.30 2q53A4 GLN 115 HB3 0.08 0.02 0.12 -0.04 2.02 2.20 2q53A4 GLN 115 HG2 0.28 -0.01 0.04 -0.04 2.40 2.66 2q53A4 GLN 115 HG3 0.28 0.04 0.10 -0.04 2.39 2.77 2q53A4 GLN 115 HE21 -0.07 0.13 0.07 -0.04 6.97 7.06 2q53A4 GLN 115 HE22 0.05 -0.01 0.09 -0.04 7.69 7.78 2q53A4 GLU 116 H 0.04 -0.01 -0.30 -0.55 8.60 7.78 2q53A4 GLU 116 HA 0.02 0.18 0.61 -0.75 4.29 4.35 2q53A4 GLU 116 HB2 0.00 -0.08 0.02 -0.04 2.09 1.98 2q53A4 GLU 116 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 2q53A4 GLU 116 HG2 -0.01 0.03 0.02 -0.04 2.34 2.35 2q53A4 GLU 116 HG3 0.00 0.06 0.01 -0.04 2.34 2.36 2q53A4 GLY 117 H 0.02 0.38 -0.45 -0.55 8.43 7.83 2q53A4 GLY 117 HA2 -0.01 0.07 0.19 -0.51 4.01 3.75 2q53A4 GLY 117 HA3 -0.00 0.18 0.67 -0.51 4.01 4.35 2q53A4 LYS 118 H -0.01 -0.06 -0.08 -0.55 8.42 7.72 2q53A4 LYS 118 HA -0.02 0.17 0.70 -0.75 4.32 4.41 2q53A4 LYS 118 HB2 -0.01 0.02 -0.01 -0.04 1.87 1.83 2q53A4 LYS 118 HB3 -0.01 -0.08 0.09 -0.04 1.79 1.75 2q53A4 LYS 118 HG2 -0.00 0.09 -0.23 -0.04 1.46 1.27 2q53A4 LYS 118 HG3 -0.01 0.02 0.02 -0.04 1.46 1.46 2q53A4 LYS 118 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 2q53A4 LYS 118 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 2q53A4 LYS 118 HE2 0.03 0.03 -0.06 -0.04 2.99 2.95 2q53A4 LYS 118 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2q53A4 GLU 119 H -0.03 0.18 0.18 -0.55 8.60 8.39 2q53A4 GLU 119 HA -0.07 0.28 0.83 -0.75 4.29 4.57 2q53A4 GLU 119 HB2 -0.06 0.02 -0.06 -0.04 2.09 1.95 2q53A4 GLU 119 HB3 -0.04 -0.02 0.10 -0.04 1.99 1.99 2q53A4 GLU 119 HG2 -0.06 -0.03 -0.36 -0.04 2.34 1.86 2q53A4 GLU 119 HG3 -0.09 0.02 -0.27 -0.04 2.34 1.95 2q53A4 ILE 120 H -0.07 0.71 0.33 -0.55 8.25 8.67 2q53A4 ILE 120 HA -0.01 0.13 0.90 -0.75 4.18 4.44 2q53A4 ILE 120 HB 0.01 0.05 -0.01 -0.04 1.89 1.90 2q53A4 ILE 120 HG12 -0.03 0.10 0.04 -0.04 1.49 1.56 2q53A4 ILE 120 HG13 -0.04 -0.04 -0.19 -0.04 1.21 0.91 2q53A4 ILE 120 HG23 0.08 0.00 -0.27 -0.04 0.93 0.69 2q53A4 ILE 120 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.76 2q53A4 THR 121 H -0.03 0.13 0.14 -0.55 8.28 7.98 2q53A4 THR 121 HA -0.06 0.12 0.65 -0.75 4.39 4.35 2q53A4 THR 121 HB -0.02 -0.01 0.12 -0.04 4.32 4.36 2q53A4 THR 121 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 2q53A4 CYS 122 H -0.06 0.78 0.44 -0.55 8.50 9.11 2q53A4 CYS 122 HA 0.04 0.18 1.04 -0.75 4.58 5.09 2q53A4 CYS 122 HB2 -0.07 -0.01 -0.08 -0.04 2.97 2.77 2q53A4 CYS 122 HB3 0.10 0.01 -0.10 -0.04 2.97 2.94 2q53A4 ARG 123 H 0.19 0.74 0.43 -0.55 8.46 9.26 2q53A4 ARG 123 HA -0.00 0.25 0.94 -0.75 4.34 4.78 2q53A4 ARG 123 HB2 0.04 -0.06 0.16 -0.04 1.90 1.99 2q53A4 ARG 123 HB3 0.32 0.06 0.23 -0.04 1.80 2.36 2q53A4 ARG 123 HG2 -0.22 0.07 0.00 -0.04 1.67 1.48 2q53A4 ARG 123 HG3 -0.19 -0.00 0.12 -0.04 1.67 1.56 2q53A4 ARG 123 HD2 -0.42 -0.03 -0.03 -0.04 3.22 2.70 2q53A4 ARG 123 HD3 0.09 -0.03 -0.10 -0.04 3.22 3.14 2q53A4 SER 124 H -0.10 0.66 0.38 -0.55 8.46 8.85 2q53A4 SER 124 HA 0.33 0.10 0.45 -0.75 4.49 4.62 2q53A4 SER 124 HB2 0.24 -0.03 -0.34 -0.04 3.95 3.78 2q53A4 SER 124 HB3 0.18 -0.03 -0.22 -0.04 3.93 3.82 2q53A4 TYR 125 H 0.40 0.27 0.18 -0.55 8.29 8.60 2q53A4 TYR 125 HA 0.18 0.33 0.91 -0.75 4.56 5.22 2q53A4 TYR 125 HB2 -0.08 -0.08 -0.02 -0.04 3.06 2.83 2q53A4 TYR 125 HB3 0.14 0.09 0.04 -0.04 2.98 3.21 2q53A4 TYR 125 HD2 0.12 0.01 -0.31 -0.04 7.15 6.93 2q53A4 TYR 125 HE2 -0.09 -0.03 -0.16 -0.04 6.85 6.52 2q53A4 LEU 126 H 0.40 0.47 0.18 -0.55 8.37 8.87 2q53A4 LEU 126 HA 0.49 0.10 0.48 -0.75 4.35 4.67 2q53A4 LEU 126 HB2 0.21 0.13 0.20 -0.04 1.64 2.13 2q53A4 LEU 126 HB3 0.27 0.03 -0.03 -0.04 1.64 1.86 2q53A4 LEU 126 HG 0.21 -0.05 -0.19 -0.04 1.64 1.57 2q53A4 LEU 126 HD13 0.16 0.01 -0.06 -0.04 0.93 1.00 2q53A4 LEU 126 HD23 0.24 0.03 -0.11 -0.04 0.89 1.00 2q53A4 THR 128 HA 0.11 -0.07 0.14 -0.75 4.39 3.82 2q53A4 THR 128 HB 0.06 -0.05 0.10 -0.04 4.32 4.39 2q53A4 THR 128 HG23 0.09 0.01 -0.12 -0.04 1.22 1.16 2q53A4 ASN 129 H 0.14 0.26 -0.01 -0.55 8.53 8.37 2q53A4 ASN 129 HA 0.01 0.03 0.55 -0.75 4.76 4.60 2q53A4 ASN 129 HB2 0.02 0.14 -0.09 -0.04 2.88 2.92 2q53A4 ASN 129 HB3 0.03 0.04 0.13 -0.04 2.79 2.95 2q53A4 ASN 129 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.96 2q53A4 ASN 129 HD22 0.01 0.05 0.04 -0.04 7.74 7.79 2q53A4 TYR 130 H -0.16 0.28 0.12 -0.55 8.29 7.98 2q53A4 TYR 130 HA -0.02 0.09 0.78 -0.75 4.56 4.66 2q53A4 TYR 130 HB2 -0.02 -0.08 -0.31 -0.04 3.06 2.62 2q53A4 TYR 130 HB3 -0.05 0.08 -0.37 -0.04 2.98 2.60 2q53A4 TYR 130 HD2 0.01 0.00 -0.40 -0.04 7.15 6.72 2q53A4 TYR 130 HE2 0.06 0.03 -0.25 -0.04 6.85 6.65 2q53A4 GLU 131 H 0.15 0.31 0.16 -0.55 8.60 8.68 2q53A4 GLU 131 HA -0.11 0.16 0.87 -0.75 4.29 4.45 2q53A4 GLU 131 HB2 0.05 -0.05 0.16 -0.04 2.09 2.21 2q53A4 GLU 131 HB3 0.03 0.11 -0.02 -0.04 1.99 2.07 2q53A4 GLU 131 HG2 -0.03 0.04 -0.01 -0.04 2.34 2.30 2q53A4 GLU 131 HG3 -0.02 -0.05 -0.18 -0.04 2.34 2.04 2q53A4 SER 132 H -0.06 0.14 0.12 -0.55 8.46 8.12 2q53A4 SER 132 HA 0.32 0.15 0.48 -0.75 4.49 4.68 2q53A4 SER 132 HB2 0.04 -0.04 0.16 -0.04 3.95 4.08 2q53A4 SER 132 HB3 0.14 0.05 0.00 -0.04 3.93 4.07 2q53A4 ALA 133 H 0.22 0.96 0.49 -0.55 8.40 9.53 2q53A4 ALA 133 HA 0.10 0.12 0.67 -0.75 4.34 4.48 2q53A4 ALA 133 HB3 0.10 -0.03 -0.08 -0.04 1.41 1.36 2q53A4 PRO 134 HA 0.05 0.13 0.52 -0.51 4.44 4.62 2q53A4 PRO 134 HB2 -0.01 0.18 -0.00 -0.04 2.28 2.41 2q53A4 PRO 134 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 2q53A4 PRO 134 HG2 0.05 -0.11 0.02 -0.04 2.03 1.95 2q53A4 PRO 134 HG3 0.04 0.06 -0.01 -0.04 2.03 2.09 2q53A4 PRO 134 HD2 0.07 0.04 0.21 -0.04 3.68 3.96 2q53A4 PRO 134 HD3 0.07 0.14 0.11 -0.04 3.65 3.93 2q53A4 PRO 135 HA 0.02 0.01 0.55 -0.51 4.44 4.52 2q53A4 PRO 135 HB2 -0.11 -0.06 -0.02 -0.04 2.28 2.04 2q53A4 PRO 135 HB3 -0.35 0.17 0.09 -0.04 2.02 1.89 2q53A4 PRO 135 HG2 -0.38 0.04 -0.05 -0.04 2.03 1.59 2q53A4 PRO 135 HG3 -1.43 0.04 -0.04 -0.04 2.03 0.57 2q53A4 PRO 135 HD2 -0.28 0.22 0.19 -0.04 3.68 3.78 2q53A4 PRO 135 HD3 -0.63 0.12 0.14 -0.04 3.65 3.23 2q53A4 SER 136 H 0.10 0.08 0.07 -0.55 8.46 8.16 2q53A4 SER 136 HA 0.12 0.03 0.47 -0.75 4.49 4.35 2q53A4 SER 136 HB2 0.24 -0.03 0.11 -0.04 3.95 4.23 2q53A4 SER 136 HB3 0.13 0.30 0.01 -0.04 3.93 4.33 2q53A4 PRO 137 HA 0.04 0.17 0.46 -0.51 4.44 4.61 2q53A4 PRO 137 HB2 0.11 -0.00 0.04 -0.04 2.28 2.38 2q53A4 PRO 137 HB3 0.05 0.07 0.08 -0.04 2.02 2.18 2q53A4 PRO 137 HG2 0.07 0.17 0.05 -0.04 2.03 2.28 2q53A4 PRO 137 HG3 0.06 0.15 0.03 -0.04 2.03 2.23 2q53A4 PRO 137 HD2 0.22 0.14 0.19 -0.04 3.68 4.19 2q53A4 PRO 137 HD3 0.13 -0.01 0.09 -0.04 3.65 3.82 2q53A4 GLN 138 H 0.24 0.14 -0.22 -0.55 8.47 8.08 2q53A4 GLN 138 HA 0.20 0.12 0.30 -0.75 4.36 4.22 2q53A4 GLN 138 HB2 0.42 -0.05 0.04 -0.04 2.15 2.52 2q53A4 GLN 138 HB3 0.41 -0.01 -0.08 -0.04 2.02 2.31 2q53A4 GLN 138 HG2 0.29 -0.04 -0.14 -0.04 2.40 2.46 2q53A4 GLN 138 HG3 0.22 0.06 -0.06 -0.04 2.39 2.56 2q53A4 GLN 138 HE21 0.21 0.18 -0.16 -0.04 6.97 7.17 2q53A4 GLN 138 HE22 0.16 0.06 -0.12 -0.04 7.69 7.75 2q53A4 TYR 139 H 0.44 0.12 -0.14 -0.55 8.29 8.16 2q53A4 TYR 139 HA -0.45 -0.02 0.33 -0.75 4.56 3.66 2q53A4 TYR 139 HB2 -0.06 -0.03 0.08 -0.04 3.06 3.01 2q53A4 TYR 139 HB3 -0.13 0.10 0.00 -0.04 2.98 2.92 2q53A4 TYR 139 HD2 -1.57 0.08 0.01 -0.04 7.15 5.62 2q53A4 TYR 139 HE2 -0.32 0.02 0.04 -0.04 6.85 6.55 2q53A4 LYS 140 H 0.04 0.44 -0.45 -0.55 8.42 7.89 2q53A4 LYS 140 HA -0.19 -0.02 0.31 -0.75 4.32 3.66 2q53A4 LYS 140 HB2 -0.13 0.00 -0.04 -0.04 1.87 1.66 2q53A4 LYS 140 HB3 -0.03 0.09 0.06 -0.04 1.79 1.87 2q53A4 LYS 140 HG2 -0.06 -0.04 -0.25 -0.04 1.46 1.07 2q53A4 LYS 140 HG3 -0.11 -0.02 0.01 -0.04 1.46 1.30 2q53A4 LYS 140 HD2 -0.10 -0.02 -0.15 -0.04 1.69 1.38 2q53A4 LYS 140 HD3 -0.04 -0.06 -0.05 -0.04 1.68 1.49 2q53A4 LYS 140 HE2 -0.04 -0.15 0.01 -0.04 2.99 2.78 2q53A4 LYS 140 HE3 -0.06 0.12 0.07 -0.04 2.99 3.08 2q53A4 LYS 141 H 0.03 0.54 -0.21 -0.55 8.42 8.23 2q53A4 LYS 141 HA -0.00 0.00 0.40 -0.75 4.32 3.97 2q53A4 LYS 141 HB2 0.10 0.10 0.24 -0.04 1.87 2.27 2q53A4 LYS 141 HB3 0.05 -0.05 -0.03 -0.04 1.79 1.72 2q53A4 LYS 141 HG2 0.03 -0.04 0.02 -0.04 1.46 1.42 2q53A4 LYS 141 HG3 0.05 0.34 0.03 -0.04 1.46 1.84 2q53A4 LYS 141 HD2 0.09 -0.11 -0.12 -0.04 1.69 1.51 2q53A4 LYS 141 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.65 2q53A4 LYS 141 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.90 2q53A4 LYS 141 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2q53A4 ILE 142 H 0.05 0.41 -0.01 -0.55 8.25 8.15 2q53A4 ILE 142 HA 0.04 0.04 0.34 -0.75 4.18 3.84 2q53A4 ILE 142 HB -0.03 0.02 0.11 -0.04 1.89 1.94 2q53A4 ILE 142 HG12 0.24 0.05 0.00 -0.04 1.49 1.74 2q53A4 ILE 142 HG13 0.41 -0.12 -0.02 -0.04 1.21 1.44 2q53A4 ILE 142 HG23 0.04 -0.03 -0.09 -0.04 0.93 0.81 2q53A4 ILE 142 HD13 0.12 0.02 -0.04 -0.04 0.88 0.94 2q53A4 ILE 143 H -0.23 0.49 -0.29 -0.55 8.25 7.66 2q53A4 ILE 143 HA -0.15 -0.05 0.32 -0.75 4.18 3.55 2q53A4 ILE 143 HB -0.21 0.17 0.14 -0.04 1.89 1.95 2q53A4 ILE 143 HG12 -0.44 -0.12 -0.35 -0.04 1.49 0.55 2q53A4 ILE 143 HG13 -0.85 0.11 -0.02 -0.04 1.21 0.40 2q53A4 ILE 143 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.68 2q53A4 ILE 143 HD13 -0.58 -0.04 -0.11 -0.04 0.88 0.10 2q53A4 CYS 144 H -0.07 0.68 -0.06 -0.55 8.50 8.51 2q53A4 CYS 144 HA -0.02 -0.06 0.25 -0.75 4.58 3.99 2q53A4 CYS 144 HB2 -0.03 0.17 0.15 -0.04 2.97 3.23 2q53A4 CYS 144 HB3 -0.02 -0.11 0.10 -0.04 2.97 2.90 2q53A4 GLY 146 HA2 0.04 -0.22 0.24 -0.51 4.01 3.56 2q53A4 GLY 146 HA3 0.04 -0.08 -0.17 -0.51 4.01 3.30 2q53A4 ALA 147 H 0.01 0.70 -0.77 -0.55 8.40 7.79 2q53A4 ALA 147 HA 0.03 -0.02 0.27 -0.75 4.34 3.87 2q53A4 ALA 147 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2q53A4 LYS 148 H -0.01 0.63 0.19 -0.55 8.42 8.68 2q53A4 LYS 148 HA -0.03 -0.03 0.40 -0.75 4.32 3.91 2q53A4 LYS 148 HB2 -0.02 0.11 0.16 -0.04 1.87 2.08 2q53A4 LYS 148 HB3 -0.02 -0.00 0.07 -0.04 1.79 1.80 2q53A4 LYS 148 HG2 -0.03 -0.01 -0.13 -0.04 1.46 1.25 2q53A4 LYS 148 HG3 -0.03 -0.05 0.05 -0.04 1.46 1.39 2q53A4 LYS 148 HD2 -0.02 0.03 0.01 -0.04 1.69 1.68 2q53A4 LYS 148 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2q53A4 LYS 148 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 2q53A4 LYS 148 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2q53A4 GLU 149 H -0.01 0.16 -0.27 -0.55 8.60 7.92 2q53A4 GLU 149 HA -0.04 -0.01 0.36 -0.75 4.29 3.85 2q53A4 GLU 149 HB2 -0.00 0.00 0.10 -0.04 2.09 2.14 2q53A4 GLU 149 HB3 0.00 0.21 0.16 -0.04 1.99 2.32 2q53A4 GLU 149 HG2 -0.04 0.05 -0.22 -0.04 2.34 2.08 2q53A4 GLU 149 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.30 2q53A4 ASN 150 H -0.04 0.66 -0.08 -0.55 8.53 8.52 2q53A4 ASN 150 HA -0.23 0.09 0.76 -0.75 4.76 4.62 2q53A4 ASN 150 HB2 -0.05 0.17 0.09 -0.04 2.88 3.05 2q53A4 ASN 150 HB3 -0.20 -0.11 0.15 -0.04 2.79 2.58 2q53A4 ASN 150 HD21 0.25 -0.26 -0.02 -0.04 7.03 6.96 2q53A4 ASN 150 HD22 0.11 0.59 0.14 -0.04 7.74 8.54 2q53A4 GLY 151 H -0.07 0.38 -0.62 -0.55 8.43 7.58 2q53A4 GLY 151 HA2 -0.08 0.04 0.36 -0.51 4.01 3.82 2q53A4 GLY 151 HA3 -0.09 -0.08 0.31 -0.51 4.01 3.64 2q53A4 LEU 152 H -0.05 0.24 -0.01 -0.55 8.37 8.01 2q53A4 LEU 152 HA -0.17 0.12 0.62 -0.75 4.35 4.16 2q53A4 LEU 152 HB2 0.03 -0.02 -0.04 -0.04 1.64 1.56 2q53A4 LEU 152 HB3 -0.02 -0.07 0.00 -0.04 1.64 1.51 2q53A4 LEU 152 HG 0.07 -0.01 -0.12 -0.04 1.64 1.54 2q53A4 LEU 152 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 2q53A4 LEU 152 HD23 0.20 -0.02 -0.16 -0.04 0.89 0.87 2q53A4 PRO 153 HA -0.30 0.09 0.42 -0.51 4.44 4.14 2q53A4 PRO 153 HB2 -0.56 -0.17 0.08 -0.04 2.28 1.59 2q53A4 PRO 153 HB3 -0.44 0.04 0.12 -0.04 2.02 1.70 2q53A4 PRO 153 HG2 -3.04 0.04 0.07 -0.04 2.03 -0.95 2q53A4 PRO 153 HG3 -1.18 0.11 0.09 -0.04 2.03 1.00 2q53A4 PRO 153 HD2 -1.09 0.04 0.16 -0.04 3.68 2.75 2q53A4 PRO 153 HD3 -0.91 0.22 0.21 -0.04 3.65 3.13 2q53A4 LEU 154 H -0.13 0.17 0.19 -0.55 8.37 8.05 2q53A4 LEU 154 HA -0.06 0.17 0.39 -0.75 4.35 4.09 2q53A4 LEU 154 HB2 -0.06 -0.05 0.14 -0.04 1.64 1.63 2q53A4 LEU 154 HB3 -0.04 0.05 0.02 -0.04 1.64 1.63 2q53A4 LEU 154 HG -0.08 0.00 0.11 -0.04 1.64 1.63 2q53A4 LEU 154 HD13 -0.04 0.01 0.03 -0.04 0.93 0.88 2q53A4 LEU 154 HD23 -0.05 0.03 0.02 -0.04 0.89 0.85 2q53A4 GLU 155 H -0.06 0.08 -0.13 -0.55 8.60 7.95 2q53A4 GLU 155 HA -0.00 0.13 0.45 -0.75 4.29 4.11 2q53A4 GLU 155 HB2 0.01 0.02 0.08 -0.04 2.09 2.15 2q53A4 GLU 155 HB3 0.03 -0.02 0.03 -0.04 1.99 1.98 2q53A4 GLU 155 HG2 0.07 0.02 -0.15 -0.04 2.34 2.24 2q53A4 GLU 155 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 2q53A4 TYR 156 H 0.02 0.11 -0.34 -0.55 8.29 7.52 2q53A4 TYR 156 HA 0.06 0.09 0.50 -0.75 4.56 4.45 2q53A4 TYR 156 HB2 -0.10 -0.07 0.07 -0.04 3.06 2.91 2q53A4 TYR 156 HB3 -0.16 0.14 0.03 -0.04 2.98 2.95 2q53A4 TYR 156 HD2 0.19 0.03 -0.09 -0.04 7.15 7.24 2q53A4 TYR 156 HE2 0.15 0.24 -0.00 -0.04 6.85 7.19 2q53A4 GLN 157 H 0.01 0.62 -0.12 -0.55 8.47 8.45 2q53A4 GLN 157 HA -0.03 0.04 0.35 -0.75 4.36 3.96 2q53A4 GLN 157 HB2 -0.03 0.06 0.05 -0.04 2.15 2.19 2q53A4 GLN 157 HB3 -0.03 -0.00 -0.03 -0.04 2.02 1.93 2q53A4 GLN 157 HG2 0.02 -0.05 -0.10 -0.04 2.40 2.23 2q53A4 GLN 157 HG3 -0.01 0.10 -0.24 -0.04 2.39 2.20 2q53A4 GLN 157 HE21 -0.05 -0.01 -0.00 -0.04 6.97 6.86 2q53A4 GLN 157 HE22 -0.07 0.49 -0.03 -0.04 7.69 8.05 2q53A4 GLU 158 H -0.04 0.30 -0.53 -0.55 8.60 7.79 2q53A4 GLU 158 HA -0.03 0.04 0.40 -0.75 4.29 3.94 2q53A4 GLU 158 HB2 -0.02 0.19 0.19 -0.04 2.09 2.41 2q53A4 GLU 158 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.88 2q53A4 GLU 158 HG2 -0.02 0.31 0.06 -0.04 2.34 2.65 2q53A4 GLU 158 HG3 -0.01 -0.09 0.00 -0.04 2.34 2.20 2q53A4 LYS 159 H -0.10 0.34 -0.15 -0.55 8.42 7.96 2q53A4 LYS 159 HA -0.05 0.02 0.41 -0.75 4.32 3.94 2q53A4 LYS 159 HB2 -0.30 0.12 0.19 -0.04 1.87 1.84 2q53A4 LYS 159 HB3 -0.10 -0.03 0.05 -0.04 1.79 1.67 2q53A4 LYS 159 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.42 2q53A4 LYS 159 HG3 -0.03 0.23 0.19 -0.04 1.46 1.81 2q53A4 LYS 159 HD2 0.06 -0.05 0.02 -0.04 1.69 1.69 2q53A4 LYS 159 HD3 0.03 -0.02 0.07 -0.04 1.68 1.71 2q53A4 LYS 159 HE2 -0.01 0.03 0.04 -0.04 2.99 3.01 2q53A4 LYS 159 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2q53A4 LEU 160 H -0.22 0.46 -0.14 -0.55 8.37 7.92 2q53A4 LEU 160 HA -0.08 -0.01 0.36 -0.75 4.35 3.87 2q53A4 LEU 160 HB2 -0.08 0.13 0.12 -0.04 1.64 1.77 2q53A4 LEU 160 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.51 2q53A4 LEU 160 HG -0.45 0.07 0.01 -0.04 1.64 1.23 2q53A4 LEU 160 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.86 2q53A4 LEU 160 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 2q53A4 LYS 161 H -0.06 0.42 -0.34 -0.55 8.42 7.88 2q53A4 LYS 161 HA -0.04 0.05 0.51 -0.75 4.32 4.09 2q53A4 LYS 161 HB2 -0.03 0.10 0.13 -0.04 1.87 2.03 2q53A4 LYS 161 HB3 -0.02 -0.08 0.08 -0.04 1.79 1.73 2q53A4 LYS 161 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.37 2q53A4 LYS 161 HG3 -0.04 0.24 0.11 -0.04 1.46 1.73 2q53A4 LYS 161 HD2 -0.03 -0.07 -0.08 -0.04 1.69 1.47 2q53A4 LYS 161 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 2q53A4 LYS 161 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 2q53A4 LYS 161 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.93 2q53A4 ALA 162 H -0.04 0.31 -0.24 -0.55 8.40 7.89 2q53A4 ALA 162 HA -0.02 0.02 0.46 -0.75 4.34 4.05 2q53A4 ALA 162 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 2q53A4 ILE 163 H -0.03 0.26 -0.44 -0.55 8.25 7.48 2q53A4 ILE 163 HA -0.01 -0.10 0.33 -0.75 4.18 3.65 2q53A4 ILE 163 HB -0.09 0.10 0.01 -0.04 1.89 1.87 2q53A4 ILE 163 HG12 0.06 -0.10 -0.00 -0.04 1.49 1.41 2q53A4 ILE 163 HG13 -0.02 0.18 0.12 -0.04 1.21 1.45 2q53A4 ILE 163 HG23 -0.23 -0.03 -0.19 -0.04 0.93 0.44 2q53A4 ILE 163 HD13 0.06 -0.01 0.02 -0.04 0.88 0.91 2q53A4 GLU 164 H -0.02 0.03 0.17 -0.55 8.60 8.24 2q53A4 GLU 164 HA -0.02 0.22 0.84 -0.75 4.29 4.59 2q53A4 GLU 164 HB2 0.01 -0.11 0.19 -0.04 2.09 2.13 2q53A4 GLU 164 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 2q53A4 GLU 164 HG2 0.00 0.13 -0.01 -0.04 2.34 2.41 2q53A4 GLU 164 HG3 0.01 -0.03 0.08 -0.04 2.34 2.36 2q53A4 PRO 165 HA -0.06 0.29 0.55 -0.51 4.44 4.71 2q53A4 PRO 165 HB2 0.02 -0.11 -0.10 -0.04 2.28 2.05 2q53A4 PRO 165 HB3 -0.03 -0.00 -0.12 -0.04 2.02 1.82 2q53A4 PRO 165 HG2 0.01 0.08 0.03 -0.04 2.03 2.10 2q53A4 PRO 165 HG3 0.00 -0.02 0.05 -0.04 2.03 2.02 2q53A4 PRO 165 HD2 -0.01 0.01 0.27 -0.04 3.68 3.91 2q53A4 PRO 165 HD3 -0.03 0.38 0.18 -0.04 3.65 4.14 2q53A4 ASN 166 H 0.04 0.26 -0.05 -0.55 8.53 8.23 2q53A4 ASN 166 HA 0.04 0.13 0.49 -0.75 4.76 4.67 2q53A4 ASN 166 HB2 0.07 -0.14 0.19 -0.04 2.88 2.96 2q53A4 ASN 166 HB3 0.06 0.12 0.02 -0.04 2.79 2.95 2q53A4 ASN 166 HD21 0.11 0.29 0.27 -0.04 7.03 7.65 2q53A4 ASN 166 HD22 0.08 0.02 0.07 -0.04 7.74 7.88 2q53A4 ASP 167 H 0.08 0.09 0.09 -0.55 8.40 8.11 2q53A4 ASP 167 HA 0.05 0.35 0.93 -0.75 4.63 5.20 2q53A4 ASP 167 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 2q53A4 ASP 167 HB3 0.03 0.04 -0.04 -0.04 2.70 2.69 2q53A4 TYR 168 H 0.20 0.07 -0.12 -0.55 8.29 7.89 2q53A4 TYR 168 HA 0.01 0.02 0.54 -0.75 4.56 4.37 2q53A4 TYR 168 HB2 0.07 0.10 0.17 -0.04 3.06 3.36 2q53A4 TYR 168 HB3 0.07 -0.04 0.15 -0.04 2.98 3.11 2q53A4 TYR 168 HD2 0.02 0.01 -0.10 -0.04 7.15 7.04 2q53A4 TYR 168 HE2 -0.18 0.04 -0.32 -0.04 6.85 6.35 2q53A4 THR 169 H -0.57 0.05 0.22 -0.55 8.28 7.44 2q53A4 THR 169 HA -0.17 0.24 0.90 -0.75 4.39 4.60 2q53A4 THR 169 HB -0.12 -0.00 0.18 -0.04 4.32 4.33 2q53A4 THR 169 HG23 -0.06 0.06 -0.19 -0.04 1.22 0.99 2q53A4 GLY 170 H -1.94 -0.07 0.02 -0.55 8.43 5.89 2q53A4 GLY 170 HA2 -0.29 0.12 0.50 -0.51 4.01 3.83 2q53A4 GLY 170 HA3 -0.54 -0.01 0.38 -0.51 4.01 3.32 2q53A4 LYS 171 H 0.04 0.18 0.16 -0.55 8.42 8.25 2q53A4 LYS 171 HA 0.10 0.18 0.82 -0.75 4.32 4.67 2q53A4 LYS 171 HB2 0.00 0.02 -0.11 -0.04 1.87 1.74 2q53A4 LYS 171 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 2q53A4 LYS 171 HG2 0.03 0.29 -0.02 -0.04 1.46 1.73 2q53A4 LYS 171 HG3 0.04 -0.02 0.05 -0.04 1.46 1.49 2q53A4 LYS 171 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 2q53A4 LYS 171 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 2q53A4 LYS 171 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2q53A4 LYS 171 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2q53A4 VAL 172 H 0.09 0.12 0.05 -0.55 8.24 7.95 2q53A4 VAL 172 HA 0.09 0.22 0.77 -0.75 4.13 4.46 2q53A4 VAL 172 HB -0.21 -0.10 0.20 -0.04 2.12 1.97 2q53A4 VAL 172 HG13 0.17 0.01 -0.12 -0.04 0.97 0.99 2q53A4 VAL 172 HG23 0.05 0.02 -0.08 -0.04 0.95 0.91 2q53A4 SER 173 H -0.18 0.16 0.14 -0.55 8.46 8.04 2q53A4 SER 173 HA -0.05 0.11 0.36 -0.75 4.49 4.15 2q53A4 SER 173 HB2 -0.09 -0.01 0.15 -0.04 3.95 3.96 2q53A4 SER 173 HB3 -0.17 0.13 0.18 -0.04 3.93 4.03 2q53A4 GLU 174 H -0.03 0.16 0.19 -0.55 8.60 8.38 2q53A4 GLU 174 HA -0.00 0.16 0.43 -0.75 4.29 4.13 2q53A4 GLU 174 HB2 -0.01 0.06 0.15 -0.04 2.09 2.25 2q53A4 GLU 174 HB3 -0.01 -0.05 0.16 -0.04 1.99 2.04 2q53A4 GLU 174 HG2 -0.00 -0.02 -0.23 -0.04 2.34 2.05 2q53A4 GLU 174 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 2q53A4 GLU 175 H -0.02 0.09 -0.07 -0.55 8.60 8.05 2q53A4 GLU 175 HA 0.00 0.10 0.40 -0.75 4.29 4.04 2q53A4 GLU 175 HB2 0.00 0.10 -0.01 -0.04 2.09 2.14 2q53A4 GLU 175 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 2q53A4 GLU 175 HG2 -0.04 -0.20 0.03 -0.04 2.34 2.08 2q53A4 GLU 175 HG3 -0.03 0.07 -0.09 -0.04 2.34 2.25 2q53A4 ILE 176 H -0.04 0.05 -0.35 -0.55 8.25 7.36 2q53A4 ILE 176 HA 0.05 0.09 0.34 -0.75 4.18 3.91 2q53A4 ILE 176 HB -0.05 0.09 -0.01 -0.04 1.89 1.88 2q53A4 ILE 176 HG12 0.02 0.06 -0.01 -0.04 1.49 1.52 2q53A4 ILE 176 HG13 -0.12 -0.10 0.01 -0.04 1.21 0.95 2q53A4 ILE 176 HG23 0.16 0.01 -0.15 -0.04 0.93 0.90 2q53A4 ILE 176 HD13 -0.74 -0.03 0.01 -0.04 0.88 0.08 2q53A4 GLU 177 H 0.01 0.39 -0.35 -0.55 8.60 8.10 2q53A4 GLU 177 HA 0.05 0.02 0.37 -0.75 4.29 3.98 2q53A4 GLU 177 HB2 0.01 0.20 0.17 -0.04 2.09 2.43 2q53A4 GLU 177 HB3 0.02 -0.03 0.00 -0.04 1.99 1.95 2q53A4 GLU 177 HG2 0.02 0.22 -0.05 -0.04 2.34 2.48 2q53A4 GLU 177 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 2q53A4 ASP 178 H 0.02 0.38 -0.15 -0.55 8.40 8.10 2q53A4 ASP 178 HA 0.02 -0.01 0.35 -0.75 4.63 4.23 2q53A4 ASP 178 HB2 0.02 0.13 0.16 -0.04 2.71 2.98 2q53A4 ASP 178 HB3 0.01 -0.03 -0.00 -0.04 2.70 2.64 2q53A4 ILE 179 H 0.03 0.45 -0.18 -0.55 8.25 8.00 2q53A4 ILE 179 HA 0.03 -0.04 0.28 -0.75 4.18 3.70 2q53A4 ILE 179 HB 0.06 0.14 0.10 -0.04 1.89 2.16 2q53A4 ILE 179 HG12 0.04 -0.06 -0.05 -0.04 1.49 1.38 2q53A4 ILE 179 HG13 0.04 0.12 0.03 -0.04 1.21 1.36 2q53A4 ILE 179 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.74 2q53A4 ILE 179 HD13 0.06 -0.03 -0.19 -0.04 0.88 0.68 2q53A4 ILE 180 H 0.05 0.34 -0.22 -0.55 8.25 7.87 2q53A4 ILE 180 HA 0.04 0.05 0.37 -0.75 4.18 3.89 2q53A4 ILE 180 HB 0.06 -0.03 0.13 -0.04 1.89 2.01 2q53A4 ILE 180 HG12 0.07 0.02 -0.08 -0.04 1.49 1.47 2q53A4 ILE 180 HG13 0.09 0.09 0.00 -0.04 1.21 1.35 2q53A4 ILE 180 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 2q53A4 ILE 180 HD13 0.12 -0.04 -0.07 -0.04 0.88 0.85 2q53A4 LYS 181 H 0.03 0.77 0.03 -0.55 8.42 8.69 2q53A4 LYS 181 HA 0.02 -0.10 0.32 -0.75 4.32 3.80 2q53A4 LYS 181 HB2 0.02 0.12 0.20 -0.04 1.87 2.16 2q53A4 LYS 181 HB3 0.01 -0.11 -0.02 -0.04 1.79 1.64 2q53A4 LYS 181 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 2q53A4 LYS 181 HG3 0.02 0.21 -0.06 -0.04 1.46 1.59 2q53A4 LYS 181 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 2q53A4 LYS 181 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 2q53A4 LYS 181 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 2q53A4 LYS 181 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 2q53A4 LYS 182 H 0.02 0.32 -0.19 -0.55 8.42 8.01 2q53A4 LYS 182 HA 0.01 0.03 0.31 -0.75 4.32 3.92 2q53A4 LYS 182 HB2 0.01 -0.06 0.05 -0.04 1.87 1.83 2q53A4 LYS 182 HB3 0.01 -0.08 0.03 -0.04 1.79 1.71 2q53A4 LYS 182 HG2 0.02 0.31 0.03 -0.04 1.46 1.78 2q53A4 LYS 182 HG3 0.02 0.09 0.03 -0.04 1.46 1.55 2q53A4 LYS 182 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 2q53A4 LYS 182 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.61 2q53A4 LYS 182 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.88 2q53A4 LYS 182 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93