============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 1 1.000 74.181 34.908 16.360 -99.200 -91.000 PHE 7 1.000 81.143 55.776 13.684 -99.200 -91.000 PHE 9 1.000 75.098 48.827 7.096 -99.200 -91.000 PHE 29 1.000 52.167 61.183 -9.714 -99.200 -91.000 TYR 58 0.840 60.950 67.065 -4.628 -99.200 -91.000 TRP 73 1.040 76.148 51.059 -13.565 -99.200 -91.000 TRP6 73 1.020 74.024 50.274 -14.227 -99.200 -91.000 PHE 85 1.000 71.044 64.440 -11.826 -99.200 -91.000 PHE 97 1.000 66.848 64.953 -14.782 -99.200 -91.000 TRP 102 1.040 70.918 64.542 -18.050 -99.200 -91.000 TRP6 102 1.020 70.595 62.456 -16.912 -99.200 -91.000 TYR 111 0.840 66.080 56.254 -19.822 -99.200 -91.000 PHE 119 1.000 70.933 48.072 -18.228 -99.200 -91.000 HIS 132 0.900 67.904 53.584 2.362 -99.200 -91.000 PHE 136 1.000 63.402 43.721 -6.011 -99.200 -91.000 HIS 144 0.900 72.724 50.585 -28.635 -99.200 -91.000 TYR 153 0.840 81.574 58.379 -2.714 -99.200 -91.000 HIS 154 0.900 88.056 52.647 -1.495 -99.200 -91.000 TYR 158 0.840 82.492 61.692 -6.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k88B1 PHE 14 HA 0.01 -0.09 0.19 -0.75 4.62 3.98 3k88B1 PHE 14 HB2 0.00 -0.03 -0.03 -0.04 3.15 3.05 3k88B1 PHE 14 HB3 0.01 0.04 -0.05 -0.04 3.06 3.02 3k88B1 PHE 14 HD2 0.01 -0.01 0.02 -0.04 7.28 7.26 3k88B1 PHE 14 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 3k88B1 PHE 14 HZ 0.01 0.00 0.00 -0.04 7.32 7.29 3k88B1 GLU 15 H 0.14 0.07 0.09 -0.55 8.60 8.36 3k88B1 GLU 15 HA 0.06 0.19 0.90 -0.75 4.29 4.68 3k88B1 GLU 15 HB2 0.05 -0.05 0.07 -0.04 2.09 2.12 3k88B1 GLU 15 HB3 0.04 0.05 0.05 -0.04 1.99 2.09 3k88B1 GLU 15 HG2 0.02 -0.01 -0.08 -0.04 2.34 2.23 3k88B1 GLU 15 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 3k88B1 THR 16 H 0.03 0.09 0.12 -0.55 8.28 7.98 3k88B1 THR 16 HA 0.03 0.09 0.53 -0.75 4.39 4.29 3k88B1 THR 16 HB -0.03 0.02 0.06 -0.04 4.32 4.34 3k88B1 THR 16 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.19 3k88B1 VAL 17 H 0.03 0.09 0.12 -0.55 8.24 7.93 3k88B1 VAL 17 HA 0.05 0.07 0.49 -0.75 4.13 3.99 3k88B1 VAL 17 HB 0.08 -0.07 0.09 -0.04 2.12 2.18 3k88B1 VAL 17 HG13 0.05 0.02 0.05 -0.04 0.97 1.05 3k88B1 VAL 17 HG23 0.11 0.02 -0.09 -0.04 0.95 0.95 3k88B1 ALA 18 H 0.08 0.10 0.16 -0.55 8.40 8.18 3k88B1 ALA 18 HA 0.06 0.14 0.49 -0.75 4.34 4.27 3k88B1 ALA 18 HB3 0.12 -0.01 0.15 -0.04 1.41 1.63 3k88B1 SER 19 H 0.06 0.21 0.19 -0.55 8.46 8.38 3k88B1 SER 19 HA 0.07 0.12 0.52 -0.75 4.49 4.45 3k88B1 SER 19 HB2 0.09 -0.03 0.10 -0.04 3.95 4.06 3k88B1 SER 19 HB3 0.08 0.04 0.01 -0.04 3.93 4.01 3k88B1 PHE 20 H 0.22 0.10 -0.09 -0.55 8.34 8.01 3k88B1 PHE 20 HA 0.05 0.12 0.52 -0.75 4.62 4.55 3k88B1 PHE 20 HB2 0.03 0.04 0.09 -0.04 3.15 3.27 3k88B1 PHE 20 HB3 0.03 -0.06 0.04 -0.04 3.06 3.03 3k88B1 PHE 20 HD2 0.02 -0.01 -0.14 -0.04 7.28 7.10 3k88B1 PHE 20 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 3k88B1 PHE 20 HZ -0.00 0.05 -0.02 -0.04 7.32 7.30 3k88B1 ASP 21 H 0.22 0.04 -0.26 -0.55 8.40 7.86 3k88B1 ASP 21 HA 0.00 0.08 0.49 -0.75 4.63 4.45 3k88B1 ASP 21 HB2 0.13 0.02 0.12 -0.04 2.71 2.94 3k88B1 ASP 21 HB3 0.08 0.05 -0.06 -0.04 2.70 2.73 3k88B1 PHE 22 H 0.19 0.50 -0.15 -0.55 8.34 8.32 3k88B1 PHE 22 HA -0.03 0.03 0.45 -0.75 4.62 4.31 3k88B1 PHE 22 HB2 -0.01 0.03 0.05 -0.04 3.15 3.18 3k88B1 PHE 22 HB3 -0.03 0.10 0.19 -0.04 3.06 3.28 3k88B1 PHE 22 HD2 -0.03 0.00 -0.03 -0.04 7.28 7.18 3k88B1 PHE 22 HE2 -0.04 0.00 -0.04 -0.04 7.38 7.26 3k88B1 PHE 22 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 3k88B1 ARG 23 H 0.04 0.51 -0.13 -0.55 8.46 8.33 3k88B1 ARG 23 HA -0.23 0.02 0.34 -0.75 4.34 3.72 3k88B1 ARG 23 HB2 -0.18 0.06 0.14 -0.04 1.90 1.87 3k88B1 ARG 23 HB3 -0.12 -0.01 -0.03 -0.04 1.80 1.60 3k88B1 ARG 23 HG2 0.07 -0.03 0.01 -0.04 1.67 1.68 3k88B1 ARG 23 HG3 0.12 0.15 0.08 -0.04 1.67 1.98 3k88B1 ARG 23 HD2 0.02 0.01 -0.01 -0.04 3.22 3.19 3k88B1 ARG 23 HD3 0.07 -0.04 -0.02 -0.04 3.22 3.19 3k88B1 ASP 24 H -0.38 0.54 -0.07 -0.55 8.40 7.95 3k88B1 ASP 24 HA -0.25 0.03 0.50 -0.75 4.63 4.16 3k88B1 ASP 24 HB2 -0.71 0.02 0.13 -0.04 2.71 2.11 3k88B1 ASP 24 HB3 -0.23 0.00 0.12 -0.04 2.70 2.55 3k88B1 ALA 25 H -0.15 0.59 -0.12 -0.55 8.40 8.18 3k88B1 ALA 25 HA -0.08 0.02 0.46 -0.75 4.34 3.98 3k88B1 ALA 25 HB3 -0.09 0.00 0.10 -0.04 1.41 1.39 3k88B1 LEU 26 H -0.28 0.55 -0.06 -0.55 8.37 8.02 3k88B1 LEU 26 HA -0.15 0.00 0.51 -0.75 4.35 3.95 3k88B1 LEU 26 HB2 -0.37 0.08 0.13 -0.04 1.64 1.44 3k88B1 LEU 26 HB3 -0.21 -0.03 0.00 -0.04 1.64 1.36 3k88B1 LEU 26 HG -0.54 0.03 0.06 -0.04 1.64 1.15 3k88B1 LEU 26 HD13 -0.83 -0.02 -0.05 -0.04 0.93 -0.01 3k88B1 LEU 26 HD23 -0.17 -0.01 0.02 -0.04 0.89 0.69 3k88B1 SER 27 H -0.15 0.51 -0.24 -0.55 8.46 8.03 3k88B1 SER 27 HA -0.10 -0.02 0.56 -0.75 4.49 4.16 3k88B1 SER 27 HB2 -0.15 -0.15 0.13 -0.04 3.95 3.74 3k88B1 SER 27 HB3 -0.13 0.02 0.15 -0.04 3.93 3.93 3k88B1 LYS 28 H -0.09 0.45 -0.39 -0.55 8.42 7.84 3k88B1 LYS 28 HA -0.09 0.04 0.68 -0.75 4.32 4.20 3k88B1 LYS 28 HB2 -0.04 0.18 0.16 -0.04 1.87 2.14 3k88B1 LYS 28 HB3 0.01 -0.08 0.13 -0.04 1.79 1.81 3k88B1 LYS 28 HG2 -0.06 -0.05 0.02 -0.04 1.46 1.34 3k88B1 LYS 28 HG3 -0.08 0.03 -0.01 -0.04 1.46 1.36 3k88B1 LYS 28 HD2 -0.04 0.03 0.07 -0.04 1.69 1.71 3k88B1 LYS 28 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.59 3k88B1 LYS 28 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 3k88B1 LYS 28 HE3 -0.06 0.09 -0.05 -0.04 2.99 2.93 3k88B1 ALA 29 H -0.02 0.33 -0.18 -0.55 8.40 7.98 3k88B1 ALA 29 HA 0.03 0.05 0.73 -0.75 4.34 4.39 3k88B1 ALA 29 HB3 -0.01 0.01 0.12 -0.04 1.41 1.48 3k88B1 SER 30 H 0.01 0.09 0.22 -0.55 8.46 8.23 3k88B1 SER 30 HA 0.10 0.35 1.02 -0.75 4.49 5.20 3k88B1 SER 30 HB2 -0.06 -0.07 0.14 -0.04 3.95 3.93 3k88B1 SER 30 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.83 3k88B1 THR 31 H 0.11 0.53 0.34 -0.55 8.28 8.71 3k88B1 THR 31 HA 0.07 0.15 0.69 -0.75 4.39 4.54 3k88B1 THR 31 HB 0.06 0.15 0.22 -0.04 4.32 4.71 3k88B1 THR 31 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.05 3k88B1 PRO 32 HA 0.13 0.22 0.78 -0.51 4.44 5.06 3k88B1 PRO 32 HB2 0.30 0.01 0.06 -0.04 2.28 2.60 3k88B1 PRO 32 HB3 0.26 0.00 0.14 -0.04 2.02 2.39 3k88B1 PRO 32 HG2 0.09 0.03 0.04 -0.04 2.03 2.16 3k88B1 PRO 32 HG3 0.31 0.03 0.07 -0.04 2.03 2.39 3k88B1 PRO 32 HD2 0.10 0.14 0.32 -0.04 3.68 4.19 3k88B1 PRO 32 HD3 0.13 0.10 0.15 -0.04 3.65 3.98 3k88B1 VAL 33 H 0.10 0.35 0.27 -0.55 8.24 8.41 3k88B1 VAL 33 HA -0.02 0.15 0.80 -0.75 4.13 4.31 3k88B1 VAL 33 HB 0.08 -0.06 0.06 -0.04 2.12 2.17 3k88B1 VAL 33 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 3k88B1 VAL 33 HG23 0.19 0.02 -0.36 -0.04 0.95 0.77 3k88B1 THR 34 H -0.15 0.71 0.30 -0.55 8.28 8.59 3k88B1 THR 34 HA -0.21 0.23 1.25 -0.75 4.39 4.90 3k88B1 THR 34 HB -0.58 -0.07 -0.20 -0.04 4.32 3.43 3k88B1 THR 34 HG23 -1.07 0.00 -0.26 -0.04 1.22 -0.15 3k88B1 VAL 35 H -0.17 0.54 0.33 -0.55 8.24 8.40 3k88B1 VAL 35 HA -0.14 0.26 0.93 -0.75 4.13 4.42 3k88B1 VAL 35 HB -0.07 -0.05 0.09 -0.04 2.12 2.05 3k88B1 VAL 35 HG13 -0.72 0.01 -0.25 -0.04 0.97 -0.03 3k88B1 VAL 35 HG23 -0.17 -0.01 -0.18 -0.04 0.95 0.55 3k88B1 VAL 36 H -0.10 0.66 0.29 -0.55 8.24 8.55 3k88B1 VAL 36 HA -0.09 0.40 1.09 -0.75 4.13 4.78 3k88B1 VAL 36 HB -0.06 -0.05 0.08 -0.04 2.12 2.05 3k88B1 VAL 36 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.73 3k88B1 VAL 36 HG23 -0.13 -0.02 -0.14 -0.04 0.95 0.61 3k88B1 ALA 37 H -0.07 0.51 0.36 -0.55 8.40 8.66 3k88B1 ALA 37 HA 0.04 0.23 1.21 -0.75 4.34 5.06 3k88B1 ALA 37 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.31 3k88B1 THR 38 H -0.09 0.63 0.45 -0.55 8.28 8.71 3k88B1 THR 38 HA -0.08 0.03 0.79 -0.75 4.39 4.38 3k88B1 THR 38 HB -0.03 -0.02 -0.10 -0.04 4.32 4.13 3k88B1 THR 38 HG23 -0.03 0.00 -0.27 -0.04 1.22 0.88 3k88B1 ASN 39 H -0.04 0.33 0.13 -0.55 8.53 8.40 3k88B1 ASN 39 HA -0.08 0.27 0.35 -0.75 4.76 4.54 3k88B1 ASN 39 HB2 -0.23 0.02 -0.11 -0.04 2.88 2.52 3k88B1 ASN 39 HB3 -0.08 0.23 -0.07 -0.04 2.79 2.83 3k88B1 ASN 39 HD21 -0.06 -0.04 -0.04 -0.04 7.03 6.85 3k88B1 ASN 39 HD22 -0.07 0.08 -0.06 -0.04 7.74 7.65 3k88B1 GLY 40 H -0.01 0.26 0.12 -0.55 8.43 8.24 3k88B1 GLY 40 HA2 0.01 0.07 0.25 -0.51 4.01 3.83 3k88B1 GLY 40 HA3 0.05 0.22 0.72 -0.51 4.01 4.49 3k88B1 PRO 41 HA -0.09 0.07 0.30 -0.51 4.44 4.21 3k88B1 PRO 41 HB2 -0.36 0.06 -0.03 -0.04 2.28 1.91 3k88B1 PRO 41 HB3 -0.14 0.01 0.11 -0.04 2.02 1.96 3k88B1 PRO 41 HG2 0.06 0.12 0.09 -0.04 2.03 2.25 3k88B1 PRO 41 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 3k88B1 PRO 41 HD2 0.14 0.21 0.21 -0.04 3.68 4.20 3k88B1 PRO 41 HD3 0.04 0.14 0.26 -0.04 3.65 4.06 3k88B1 PHE 42 H 0.20 0.12 -0.42 -0.55 8.34 7.69 3k88B1 PHE 42 HA -0.02 0.17 0.77 -0.75 4.62 4.79 3k88B1 PHE 42 HB2 -0.04 0.07 -0.04 -0.04 3.15 3.10 3k88B1 PHE 42 HB3 -0.05 -0.04 0.07 -0.04 3.06 3.00 3k88B1 PHE 42 HD2 -0.03 -0.01 -0.14 -0.04 7.28 7.07 3k88B1 PHE 42 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 3k88B1 PHE 42 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 3k88B1 GLY 43 H 0.03 0.37 -0.26 -0.55 8.43 8.01 3k88B1 GLY 43 HA2 -0.00 0.01 0.28 -0.51 4.01 3.79 3k88B1 GLY 43 HA3 0.03 0.15 0.60 -0.51 4.01 4.28 3k88B1 LEU 44 H 0.00 0.07 0.15 -0.55 8.37 8.05 3k88B1 LEU 44 HA -0.16 0.29 0.66 -0.75 4.35 4.40 3k88B1 LEU 44 HB2 -0.03 -0.09 0.18 -0.04 1.64 1.66 3k88B1 LEU 44 HB3 0.05 -0.07 -0.05 -0.04 1.64 1.53 3k88B1 LEU 44 HG -0.15 0.03 -0.05 -0.04 1.64 1.42 3k88B1 LEU 44 HD13 -0.63 0.03 0.03 -0.04 0.93 0.32 3k88B1 LEU 44 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.79 3k88B1 ALA 45 H -0.05 0.57 0.34 -0.55 8.40 8.72 3k88B1 ALA 45 HA 0.24 0.02 0.33 -0.75 4.34 4.18 3k88B1 ALA 45 HB3 0.06 0.01 -0.03 -0.04 1.41 1.41 3k88B1 GLY 46 H 0.21 0.33 0.27 -0.55 8.43 8.70 3k88B1 GLY 46 HA2 0.13 0.24 0.64 -0.51 4.01 4.51 3k88B1 GLY 46 HA3 0.33 0.01 0.48 -0.51 4.01 4.32 3k88B1 LEU 47 H 0.05 0.55 0.39 -0.55 8.37 8.81 3k88B1 LEU 47 HA 0.21 0.32 0.60 -0.75 4.35 4.73 3k88B1 LEU 47 HB2 0.05 0.07 0.25 -0.04 1.64 1.97 3k88B1 LEU 47 HB3 0.06 -0.08 0.01 -0.04 1.64 1.59 3k88B1 LEU 47 HG -0.00 0.06 -0.52 -0.04 1.64 1.14 3k88B1 LEU 47 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 3k88B1 LEU 47 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 3k88B1 THR 48 H 0.08 0.41 0.07 -0.55 8.28 8.29 3k88B1 THR 48 HA -0.02 0.22 0.80 -0.75 4.39 4.64 3k88B1 THR 48 HB 0.01 -0.02 0.04 -0.04 4.32 4.30 3k88B1 THR 48 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.02 3k88B1 CYS 49 H -0.09 0.79 0.35 -0.55 8.50 9.00 3k88B1 CYS 49 HA -0.05 0.06 0.87 -0.75 4.58 4.70 3k88B1 CYS 49 HB2 -0.05 0.07 -0.31 -0.04 2.97 2.63 3k88B1 CYS 49 HB3 -0.11 -0.01 -0.12 -0.04 2.97 2.69 3k88B1 SER 50 H -0.05 0.10 0.19 -0.55 8.46 8.15 3k88B1 SER 50 HA -0.07 0.23 0.85 -0.75 4.49 4.75 3k88B1 SER 50 HB2 0.01 0.08 0.14 -0.04 3.95 4.14 3k88B1 SER 50 HB3 -0.05 0.02 0.06 -0.04 3.93 3.93 3k88B1 ALA 51 H -0.03 -0.00 0.09 -0.55 8.40 7.91 3k88B1 ALA 51 HA -0.01 0.21 0.70 -0.75 4.34 4.49 3k88B1 ALA 51 HB3 0.00 0.02 0.18 -0.04 1.41 1.58 3k88B1 VAL 52 H -0.00 0.61 0.06 -0.55 8.24 8.35 3k88B1 VAL 52 HA -0.04 0.28 0.94 -0.75 4.13 4.56 3k88B1 VAL 52 HB -0.10 0.03 -0.13 -0.04 2.12 1.88 3k88B1 VAL 52 HG13 -0.13 0.00 -0.17 -0.04 0.97 0.64 3k88B1 VAL 52 HG23 -0.20 -0.06 -0.43 -0.04 0.95 0.23 3k88B1 CYS 53 H 0.04 0.47 0.28 -0.55 8.50 8.75 3k88B1 CYS 53 HA 0.20 0.07 0.19 -0.75 4.58 4.28 3k88B1 CYS 53 HB2 0.09 -0.01 0.21 -0.04 2.97 3.21 3k88B1 CYS 53 HB3 0.07 0.15 0.11 -0.04 2.97 3.27 3k88B1 SER 54 H 0.14 0.15 0.16 -0.55 8.46 8.36 3k88B1 SER 54 HA 0.16 0.09 0.75 -0.75 4.49 4.74 3k88B1 SER 54 HB2 0.12 -0.02 0.10 -0.04 3.95 4.11 3k88B1 SER 54 HB3 0.08 0.01 0.09 -0.04 3.93 4.06 3k88B1 VAL 55 H 0.09 0.68 0.42 -0.55 8.24 8.89 3k88B1 VAL 55 HA 0.09 0.15 0.81 -0.75 4.13 4.42 3k88B1 VAL 55 HB 0.14 0.03 -0.04 -0.04 2.12 2.20 3k88B1 VAL 55 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 3k88B1 VAL 55 HG23 0.12 -0.02 -0.26 -0.04 0.95 0.76 3k88B1 CYS 56 H 0.06 0.40 0.36 -0.55 8.50 8.77 3k88B1 CYS 56 HA 0.03 0.13 0.59 -0.75 4.58 4.58 3k88B1 CYS 56 HB2 0.02 -0.11 0.10 -0.04 2.97 2.94 3k88B1 CYS 56 HB3 0.04 0.12 -0.10 -0.04 2.97 2.99 3k88B1 ASP 57 H 0.01 0.16 0.12 -0.55 8.40 8.15 3k88B1 ASP 57 HA -0.00 0.17 0.84 -0.75 4.63 4.88 3k88B1 ASP 57 HB2 -0.00 0.02 0.13 -0.04 2.71 2.81 3k88B1 ASP 57 HB3 0.01 -0.00 -0.05 -0.04 2.70 2.61 3k88B1 ARG 58 H 0.01 0.06 -0.21 -0.55 8.46 7.76 3k88B1 ARG 58 HA -0.01 0.07 0.51 -0.75 4.34 4.16 3k88B1 ARG 58 HB2 -0.00 -0.06 -0.29 -0.04 1.90 1.51 3k88B1 ARG 58 HB3 -0.00 0.00 0.11 -0.04 1.80 1.87 3k88B1 ARG 58 HG2 -0.01 0.08 0.10 -0.04 1.67 1.79 3k88B1 ARG 58 HG3 -0.00 -0.03 -0.02 -0.04 1.67 1.58 3k88B1 ARG 58 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 3k88B1 ARG 58 HD3 -0.00 0.03 -0.40 -0.04 3.22 2.81 3k88B1 PRO 59 HA -0.01 0.12 0.30 -0.51 4.44 4.33 3k88B1 PRO 59 HB2 -0.00 0.07 -0.19 -0.04 2.28 2.11 3k88B1 PRO 59 HB3 -0.01 0.04 0.05 -0.04 2.02 2.07 3k88B1 PRO 59 HG2 -0.00 0.02 -0.00 -0.04 2.03 2.00 3k88B1 PRO 59 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 3k88B1 PRO 59 HD2 0.00 0.03 0.06 -0.04 3.68 3.73 3k88B1 PRO 59 HD3 -0.00 0.13 0.41 -0.04 3.65 4.14 3k88B1 PRO 60 HA -0.02 0.18 0.47 -0.51 4.44 4.56 3k88B1 PRO 60 HB2 -0.15 -0.05 0.10 -0.04 2.28 2.14 3k88B1 PRO 60 HB3 -0.08 0.02 0.14 -0.04 2.02 2.06 3k88B1 PRO 60 HG2 -0.07 0.09 0.14 -0.04 2.03 2.15 3k88B1 PRO 60 HG3 -0.05 0.12 0.14 -0.04 2.03 2.21 3k88B1 PRO 60 HD2 -0.04 0.11 0.19 -0.04 3.68 3.91 3k88B1 PRO 60 HD3 -0.02 0.07 0.21 -0.04 3.65 3.87 3k88B1 THR 61 H 0.01 0.43 0.39 -0.55 8.28 8.56 3k88B1 THR 61 HA 0.03 0.28 0.93 -0.75 4.39 4.88 3k88B1 THR 61 HB 0.09 -0.18 0.06 -0.04 4.32 4.25 3k88B1 THR 61 HG23 0.19 -0.00 -0.21 -0.04 1.22 1.15 3k88B1 VAL 62 H 0.08 0.63 0.40 -0.55 8.24 8.80 3k88B1 VAL 62 HA 0.12 0.11 1.06 -0.75 4.13 4.66 3k88B1 VAL 62 HB 0.22 0.08 0.06 -0.04 2.12 2.43 3k88B1 VAL 62 HG13 0.36 -0.03 -0.14 -0.04 0.97 1.12 3k88B1 VAL 62 HG23 0.15 0.01 -0.13 -0.04 0.95 0.94 3k88B1 LEU 63 H 0.01 0.56 0.34 -0.55 8.37 8.73 3k88B1 LEU 63 HA -0.18 0.40 1.03 -0.75 4.35 4.85 3k88B1 LEU 63 HB2 -0.65 0.01 -0.05 -0.04 1.64 0.90 3k88B1 LEU 63 HB3 -0.59 -0.03 -0.12 -0.04 1.64 0.86 3k88B1 LEU 63 HG -0.08 0.02 -0.06 -0.04 1.64 1.48 3k88B1 LEU 63 HD13 -0.13 -0.01 -0.42 -0.04 0.93 0.33 3k88B1 LEU 63 HD23 -0.17 -0.00 -0.16 -0.04 0.89 0.52 3k88B1 LEU 64 H -0.17 0.52 0.34 -0.55 8.37 8.52 3k88B1 LEU 64 HA -0.07 0.32 0.80 -0.75 4.35 4.64 3k88B1 LEU 64 HB2 -0.07 -0.01 -0.01 -0.04 1.64 1.51 3k88B1 LEU 64 HB3 -0.08 0.03 -0.13 -0.04 1.64 1.42 3k88B1 LEU 64 HG -0.06 0.02 0.08 -0.04 1.64 1.64 3k88B1 LEU 64 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.62 3k88B1 LEU 64 HD23 -0.04 -0.01 -0.26 -0.04 0.89 0.54 3k88B1 CYS 65 H -0.02 0.55 0.27 -0.55 8.50 8.75 3k88B1 CYS 65 HA 0.01 0.28 1.01 -0.75 4.58 5.13 3k88B1 CYS 65 HB2 0.03 -0.04 0.16 -0.04 2.97 3.08 3k88B1 CYS 65 HB3 0.07 -0.04 -0.10 -0.04 2.97 2.86 3k88B1 ILE 66 H 0.05 0.71 0.28 -0.55 8.25 8.74 3k88B1 ILE 66 HA 0.03 0.20 1.23 -0.75 4.18 4.88 3k88B1 ILE 66 HB -0.04 -0.02 0.06 -0.04 1.89 1.85 3k88B1 ILE 66 HG12 -0.04 0.03 -0.14 -0.04 1.49 1.31 3k88B1 ILE 66 HG13 -0.05 -0.05 -0.09 -0.04 1.21 0.98 3k88B1 ILE 66 HG23 -0.02 0.02 -0.38 -0.04 0.93 0.51 3k88B1 ILE 66 HD13 -0.05 0.00 -0.15 -0.04 0.88 0.64 3k88B1 ASN 67 H -0.25 0.17 0.17 -0.55 8.53 8.07 3k88B1 ASN 67 HA -0.86 0.11 0.46 -0.75 4.76 3.71 3k88B1 ASN 67 HB2 -0.37 0.07 0.15 -0.04 2.88 2.69 3k88B1 ASN 67 HB3 -0.18 -0.05 0.16 -0.04 2.79 2.68 3k88B1 ASN 67 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 3k88B1 ASN 67 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 3k88B1 ARG 68 H -0.16 0.67 0.46 -0.55 8.46 8.88 3k88B1 ARG 68 HA -0.07 0.04 0.45 -0.75 4.34 4.00 3k88B1 ARG 68 HB2 -0.04 0.12 0.17 -0.04 1.90 2.10 3k88B1 ARG 68 HB3 -0.04 -0.01 0.05 -0.04 1.80 1.76 3k88B1 ARG 68 HG2 -0.04 -0.02 -0.00 -0.04 1.67 1.56 3k88B1 ARG 68 HG3 -0.03 -0.03 -0.04 -0.04 1.67 1.52 3k88B1 ARG 68 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.09 3k88B1 ARG 68 HD3 -0.01 -0.02 -0.14 -0.04 3.22 3.01 3k88B1 LYS 69 H -0.09 -0.03 -0.41 -0.55 8.42 7.34 3k88B1 LYS 69 HA -0.02 0.16 0.51 -0.75 4.32 4.22 3k88B1 LYS 69 HB2 -0.04 -0.06 0.04 -0.04 1.87 1.77 3k88B1 LYS 69 HB3 -0.01 0.02 0.05 -0.04 1.79 1.80 3k88B1 LYS 69 HG2 -0.00 0.04 0.02 -0.04 1.46 1.47 3k88B1 LYS 69 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.32 3k88B1 LYS 69 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 3k88B1 LYS 69 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3k88B1 LYS 69 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3k88B1 LYS 69 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3k88B1 SER 70 H -0.06 0.33 -0.26 -0.55 8.46 7.92 3k88B1 SER 70 HA 0.02 0.06 0.53 -0.75 4.49 4.35 3k88B1 SER 70 HB2 -0.03 0.02 0.14 -0.04 3.95 4.04 3k88B1 SER 70 HB3 -0.04 0.19 0.11 -0.04 3.93 4.14 3k88B1 TYR 71 H 0.14 0.17 0.21 -0.55 8.29 8.27 3k88B1 TYR 71 HA -0.01 0.14 0.41 -0.75 4.56 4.34 3k88B1 TYR 71 HB2 -0.01 0.04 0.17 -0.04 3.06 3.22 3k88B1 TYR 71 HB3 -0.01 -0.01 0.13 -0.04 2.98 3.05 3k88B1 TYR 71 HD2 -0.00 0.00 -0.00 -0.04 7.15 7.11 3k88B1 TYR 71 HE2 0.01 0.02 0.03 -0.04 6.85 6.87 3k88B1 ALA 72 H 0.06 0.06 -0.22 -0.55 8.40 7.76 3k88B1 ALA 72 HA -0.10 0.14 0.43 -0.75 4.34 4.06 3k88B1 ALA 72 HB3 0.04 0.03 -0.12 -0.04 1.41 1.32 3k88B1 ALA 73 H -0.06 0.34 -0.50 -0.55 8.40 7.63 3k88B1 ALA 73 HA -0.06 0.00 0.14 -0.75 4.34 3.67 3k88B1 ALA 73 HB3 -0.07 0.07 -0.02 -0.04 1.41 1.35 3k88B1 GLY 74 H -0.13 0.28 -0.16 -0.55 8.43 7.87 3k88B1 GLY 74 HA2 -0.11 0.06 0.35 -0.51 4.01 3.80 3k88B1 GLY 74 HA3 -0.13 0.08 0.26 -0.51 4.01 3.71 3k88B1 ILE 75 H -0.19 0.19 -0.38 -0.55 8.25 7.32 3k88B1 ILE 75 HA -0.10 0.05 0.39 -0.75 4.18 3.76 3k88B1 ILE 75 HB -0.13 0.03 -0.01 -0.04 1.89 1.73 3k88B1 ILE 75 HG12 -0.07 0.08 -0.05 -0.04 1.49 1.41 3k88B1 ILE 75 HG13 -0.32 -0.07 -0.02 -0.04 1.21 0.76 3k88B1 ILE 75 HG23 0.00 -0.01 -0.47 -0.04 0.93 0.41 3k88B1 ILE 75 HD13 -0.32 -0.00 -0.08 -0.04 0.88 0.43 3k88B1 ILE 76 H -0.08 0.59 -0.17 -0.55 8.25 8.04 3k88B1 ILE 76 HA -0.04 0.06 0.33 -0.75 4.18 3.77 3k88B1 ILE 76 HB -0.05 0.09 0.02 -0.04 1.89 1.91 3k88B1 ILE 76 HG12 -0.03 -0.01 -0.19 -0.04 1.49 1.22 3k88B1 ILE 76 HG13 -0.04 0.13 -0.06 -0.04 1.21 1.19 3k88B1 ILE 76 HG23 -0.03 -0.00 -0.29 -0.04 0.93 0.57 3k88B1 ILE 76 HD13 -0.02 -0.04 -0.29 -0.04 0.88 0.48 3k88B1 LYS 77 H -0.10 0.51 -0.19 -0.55 8.42 8.09 3k88B1 LYS 77 HA -0.06 -0.00 0.22 -0.75 4.32 3.73 3k88B1 LYS 77 HB2 -0.11 0.06 0.07 -0.04 1.87 1.85 3k88B1 LYS 77 HB3 -0.08 -0.03 -0.03 -0.04 1.79 1.61 3k88B1 LYS 77 HG2 -0.04 -0.05 -0.08 -0.04 1.46 1.25 3k88B1 LYS 77 HG3 -0.06 0.20 0.02 -0.04 1.46 1.58 3k88B1 LYS 77 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.51 3k88B1 LYS 77 HD3 -0.03 -0.07 -0.10 -0.04 1.68 1.44 3k88B1 LYS 77 HE2 -0.06 0.01 -0.25 -0.04 2.99 2.65 3k88B1 LYS 77 HE3 -0.07 0.03 -0.08 -0.04 2.99 2.83 3k88B1 SER 78 H -0.25 0.44 -0.31 -0.55 8.46 7.80 3k88B1 SER 78 HA -0.35 0.05 0.48 -0.75 4.49 3.91 3k88B1 SER 78 HB2 -0.98 0.03 0.09 -0.04 3.95 3.04 3k88B1 SER 78 HB3 -2.33 -0.07 0.01 -0.04 3.93 1.50 3k88B1 ASN 79 H -0.11 0.64 -0.10 -0.55 8.53 8.41 3k88B1 ASN 79 HA 0.15 -0.04 0.51 -0.75 4.76 4.62 3k88B1 ASN 79 HB2 0.01 0.10 0.09 -0.04 2.88 3.04 3k88B1 ASN 79 HB3 0.04 0.05 0.03 -0.04 2.79 2.87 3k88B1 ASN 79 HD21 0.04 0.33 -0.33 -0.04 7.03 7.03 3k88B1 ASN 79 HD22 0.00 -0.05 -0.36 -0.04 7.74 7.29 3k88B1 GLY 80 H -0.04 0.56 -0.20 -0.55 8.43 8.21 3k88B1 GLY 80 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 3k88B1 GLY 80 HA3 0.01 0.10 0.41 -0.51 4.01 4.01 3k88B1 VAL 81 H 0.02 0.21 -0.24 -0.55 8.24 7.67 3k88B1 VAL 81 HA 0.05 0.11 1.00 -0.75 4.13 4.52 3k88B1 VAL 81 HB 0.09 -0.04 0.19 -0.04 2.12 2.31 3k88B1 VAL 81 HG13 0.04 0.04 -0.08 -0.04 0.97 0.93 3k88B1 VAL 81 HG23 0.05 -0.01 -0.11 -0.04 0.95 0.84 3k88B1 LEU 82 H 0.09 0.54 0.33 -0.55 8.37 8.78 3k88B1 LEU 82 HA -0.01 0.24 0.81 -0.75 4.35 4.63 3k88B1 LEU 82 HB2 -0.01 0.04 0.03 -0.04 1.64 1.66 3k88B1 LEU 82 HB3 -0.00 0.08 -0.23 -0.04 1.64 1.45 3k88B1 LEU 82 HG 0.04 -0.07 -0.32 -0.04 1.64 1.25 3k88B1 LEU 82 HD13 0.04 -0.00 -0.48 -0.04 0.93 0.45 3k88B1 LEU 82 HD23 0.00 -0.00 -0.29 -0.04 0.89 0.56 3k88B1 SER 83 H -0.12 0.71 0.42 -0.55 8.46 8.92 3k88B1 SER 83 HA 0.16 0.28 1.01 -0.75 4.49 5.19 3k88B1 SER 83 HB2 -0.29 -0.05 -0.02 -0.04 3.95 3.55 3k88B1 SER 83 HB3 -1.87 -0.10 -0.12 -0.04 3.93 1.80 3k88B1 VAL 84 H 0.17 0.46 0.30 -0.55 8.24 8.62 3k88B1 VAL 84 HA -0.16 0.22 0.95 -0.75 4.13 4.39 3k88B1 VAL 84 HB 0.11 -0.06 0.11 -0.04 2.12 2.23 3k88B1 VAL 84 HG13 -0.94 -0.01 -0.22 -0.04 0.97 -0.24 3k88B1 VAL 84 HG23 -0.00 0.01 -0.25 -0.04 0.95 0.67 3k88B1 ASN 85 H -0.22 0.52 0.24 -0.55 8.53 8.52 3k88B1 ASN 85 HA 0.05 0.25 1.20 -0.75 4.76 5.50 3k88B1 ASN 85 HB2 -0.08 -0.06 0.27 -0.04 2.88 2.97 3k88B1 ASN 85 HB3 -0.13 -0.01 0.08 -0.04 2.79 2.69 3k88B1 ASN 85 HD21 0.05 0.10 -0.18 -0.04 7.03 6.96 3k88B1 ASN 85 HD22 0.03 0.40 -0.06 -0.04 7.74 8.08 3k88B1 TRP 86 H 0.50 0.48 0.23 -0.55 7.97 8.64 3k88B1 TRP 86 HA -0.05 0.13 0.70 -0.75 4.62 4.64 3k88B1 TRP 86 HB2 -0.13 -0.06 0.21 -0.04 3.23 3.21 3k88B1 TRP 86 HB3 -0.07 0.06 0.04 -0.04 3.23 3.22 3k88B1 TRP 86 HD1 -0.03 0.02 -0.00 -0.04 7.22 7.17 3k88B1 TRP 86 HE1 -0.02 0.04 -0.08 -0.04 10.20 10.11 3k88B1 TRP 86 HE3 -0.25 0.15 -0.12 -0.04 7.59 7.33 3k88B1 TRP 86 HZ2 0.03 -0.01 -0.17 -0.04 7.44 7.25 3k88B1 TRP 86 HZ3 -0.38 -0.02 -0.12 -0.04 7.13 6.57 3k88B1 TRP 86 HH2 0.18 -0.00 -0.14 -0.04 7.19 7.19 3k88B1 LEU 87 H 0.04 0.63 0.45 -0.55 8.37 8.94 3k88B1 LEU 87 HA -0.01 -0.00 0.55 -0.75 4.35 4.13 3k88B1 LEU 87 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 3k88B1 LEU 87 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.60 3k88B1 LEU 87 HG -0.05 0.09 0.00 -0.04 1.64 1.64 3k88B1 LEU 87 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.74 3k88B1 LEU 87 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.64 3k88B1 ALA 88 H -0.02 0.07 0.24 -0.55 8.40 8.14 3k88B1 ALA 88 HA 0.01 0.30 0.58 -0.75 4.34 4.48 3k88B1 ALA 88 HB3 -0.02 0.01 0.08 -0.04 1.41 1.45 3k88B1 ALA 89 H 0.01 0.63 0.09 -0.55 8.40 8.58 3k88B1 ALA 89 HA 0.02 0.10 0.25 -0.75 4.34 3.95 3k88B1 ALA 89 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 3k88B1 GLY 90 H -0.02 0.08 -0.34 -0.55 8.43 7.60 3k88B1 GLY 90 HA2 -0.02 0.16 0.63 -0.51 4.01 4.28 3k88B1 GLY 90 HA3 -0.02 0.03 0.29 -0.51 4.01 3.79 3k88B1 GLN 91 H -0.04 0.58 -0.36 -0.55 8.47 8.10 3k88B1 GLN 91 HA -0.04 0.20 0.72 -0.75 4.36 4.48 3k88B1 GLN 91 HB2 -0.04 0.10 0.14 -0.04 2.15 2.31 3k88B1 GLN 91 HB3 -0.05 -0.05 0.17 -0.04 2.02 2.05 3k88B1 GLN 91 HG2 -0.05 0.06 -0.12 -0.04 2.40 2.24 3k88B1 GLN 91 HG3 -0.04 -0.08 -0.13 -0.04 2.39 2.10 3k88B1 GLN 91 HE21 -0.15 -0.00 -0.32 -0.04 6.97 6.45 3k88B1 GLN 91 HE22 -0.10 -0.01 -0.11 -0.04 7.69 7.43 3k88B1 ALA 92 H -0.12 0.29 -0.34 -0.55 8.40 7.69 3k88B1 ALA 92 HA -0.40 0.06 0.34 -0.75 4.34 3.58 3k88B1 ALA 92 HB3 -0.42 0.05 0.03 -0.04 1.41 1.02 3k88B1 VAL 93 H -0.08 0.18 -0.19 -0.55 8.24 7.60 3k88B1 VAL 93 HA -0.05 0.10 0.62 -0.75 4.13 4.05 3k88B1 VAL 93 HB -0.01 0.02 0.03 -0.04 2.12 2.11 3k88B1 VAL 93 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 3k88B1 VAL 93 HG23 -0.02 0.01 0.02 -0.04 0.95 0.92 3k88B1 ILE 94 H -0.00 0.20 -0.26 -0.55 8.25 7.63 3k88B1 ILE 94 HA 0.17 0.09 0.53 -0.75 4.18 4.21 3k88B1 ILE 94 HB 0.04 0.16 0.11 -0.04 1.89 2.16 3k88B1 ILE 94 HG12 0.15 0.04 -0.01 -0.04 1.49 1.63 3k88B1 ILE 94 HG13 0.03 -0.07 0.02 -0.04 1.21 1.15 3k88B1 ILE 94 HG23 0.28 0.00 -0.12 -0.04 0.93 1.06 3k88B1 ILE 94 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 3k88B1 SER 95 H -0.03 0.31 -0.13 -0.55 8.46 8.07 3k88B1 SER 95 HA 0.09 0.03 0.37 -0.75 4.49 4.23 3k88B1 SER 95 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.89 3k88B1 SER 95 HB3 -0.19 0.06 0.13 -0.04 3.93 3.89 3k88B1 GLN 96 H -0.01 0.54 -0.17 -0.55 8.47 8.28 3k88B1 GLN 96 HA 0.09 0.01 0.38 -0.75 4.36 4.10 3k88B1 GLN 96 HB2 0.00 0.09 0.21 -0.04 2.15 2.41 3k88B1 GLN 96 HB3 0.03 -0.04 -0.00 -0.04 2.02 1.97 3k88B1 GLN 96 HG2 -0.02 0.15 0.04 -0.04 2.40 2.53 3k88B1 GLN 96 HG3 0.04 -0.04 -0.01 -0.04 2.39 2.34 3k88B1 GLN 96 HE21 0.13 0.02 0.00 -0.04 6.97 7.08 3k88B1 GLN 96 HE22 0.09 -0.01 -0.01 -0.04 7.69 7.73 3k88B1 THR 97 H 0.02 0.57 -0.09 -0.55 8.28 8.23 3k88B1 THR 97 HA -0.09 0.14 0.47 -0.75 4.39 4.15 3k88B1 THR 97 HB -0.01 0.08 0.17 -0.04 4.32 4.52 3k88B1 THR 97 HG23 -0.43 -0.01 -0.12 -0.04 1.22 0.63 3k88B1 PHE 98 H 0.20 0.57 -0.17 -0.55 8.34 8.40 3k88B1 PHE 98 HA -0.08 0.13 0.56 -0.75 4.62 4.47 3k88B1 PHE 98 HB2 -0.02 0.12 0.02 -0.04 3.15 3.23 3k88B1 PHE 98 HB3 -0.04 -0.21 -0.11 -0.04 3.06 2.66 3k88B1 PHE 98 HD2 -0.07 0.12 -0.21 -0.04 7.28 7.08 3k88B1 PHE 98 HE2 -0.42 0.01 -0.11 -0.04 7.38 6.81 3k88B1 PHE 98 HZ -1.85 0.06 -0.25 -0.04 7.32 5.24 3k88B1 ALA 99 H 0.05 0.41 -0.38 -0.55 8.40 7.93 3k88B1 ALA 99 HA 0.03 0.06 0.88 -0.75 4.34 4.55 3k88B1 ALA 99 HB3 0.02 -0.01 0.15 -0.04 1.41 1.53 3k88B1 GLY 100 H -0.05 0.43 -0.27 -0.55 8.43 7.99 3k88B1 GLY 100 HA2 -0.07 0.02 0.32 -0.51 4.01 3.78 3k88B1 GLY 100 HA3 -0.03 0.11 0.74 -0.51 4.01 4.33 3k88B1 VAL 101 H -0.01 0.42 -0.01 -0.55 8.24 8.09 3k88B1 VAL 101 HA -0.01 0.05 0.56 -0.75 4.13 3.98 3k88B1 VAL 101 HB 0.00 -0.02 -0.08 -0.04 2.12 1.98 3k88B1 VAL 101 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.86 3k88B1 VAL 101 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 3k88B1 GLY 102 H -0.02 0.15 0.15 -0.55 8.43 8.17 3k88B1 GLY 102 HA2 -0.03 -0.00 0.33 -0.51 4.01 3.80 3k88B1 GLY 102 HA3 -0.04 0.12 0.59 -0.51 4.01 4.17 3k88B1 SER 103 H -0.05 0.34 -0.61 -0.55 8.46 7.60 3k88B1 SER 103 HA -0.07 0.05 0.22 -0.75 4.49 3.93 3k88B1 SER 103 HB2 -0.05 0.08 0.02 -0.04 3.95 3.96 3k88B1 SER 103 HB3 -0.06 -0.04 0.12 -0.04 3.93 3.91 3k88B1 VAL 104 H -0.12 0.15 -0.18 -0.55 8.24 7.53 3k88B1 VAL 104 HA -0.09 0.13 0.44 -0.75 4.13 3.85 3k88B1 VAL 104 HB -0.23 -0.00 -0.01 -0.04 2.12 1.84 3k88B1 VAL 104 HG13 -0.15 0.02 -0.18 -0.04 0.97 0.62 3k88B1 VAL 104 HG23 -0.11 0.01 -0.09 -0.04 0.95 0.72 3k88B1 PRO 105 HA -0.10 0.07 0.49 -0.51 4.44 4.39 3k88B1 PRO 105 HB2 -0.05 -0.14 0.07 -0.04 2.28 2.11 3k88B1 PRO 105 HB3 -0.06 0.04 0.12 -0.04 2.02 2.08 3k88B1 PRO 105 HG2 -0.05 0.02 0.10 -0.04 2.03 2.07 3k88B1 PRO 105 HG3 -0.07 0.10 0.11 -0.04 2.03 2.14 3k88B1 PRO 105 HD2 -0.07 0.02 0.20 -0.04 3.68 3.79 3k88B1 PRO 105 HD3 -0.07 0.34 0.30 -0.04 3.65 4.18 3k88B1 MET 106 H -0.07 0.15 0.18 -0.55 8.47 8.19 3k88B1 MET 106 HA -0.10 0.11 0.31 -0.75 4.52 4.09 3k88B1 MET 106 HB2 0.08 -0.07 0.19 -0.04 2.15 2.31 3k88B1 MET 106 HB3 0.15 0.17 -0.07 -0.04 2.03 2.24 3k88B1 MET 106 HG2 0.09 -0.02 0.13 -0.04 2.63 2.78 3k88B1 MET 106 HG3 0.31 0.09 0.12 -0.04 2.56 3.04 3k88B1 MET 106 HE3 0.16 0.02 0.08 -0.04 2.10 2.32 3k88B1 GLU 107 H 0.03 0.09 -0.15 -0.55 8.60 8.02 3k88B1 GLU 107 HA 0.15 0.08 0.26 -0.75 4.29 4.03 3k88B1 GLU 107 HB2 0.02 -0.04 0.01 -0.04 2.09 2.04 3k88B1 GLU 107 HB3 0.04 0.05 -0.06 -0.04 1.99 1.98 3k88B1 GLU 107 HG2 0.04 -0.00 0.06 -0.04 2.34 2.39 3k88B1 GLU 107 HG3 0.04 -0.02 0.07 -0.04 2.34 2.38 3k88B1 GLU 108 H -0.03 0.10 -0.34 -0.55 8.60 7.78 3k88B1 GLU 108 HA -0.01 0.03 0.37 -0.75 4.29 3.92 3k88B1 GLU 108 HB2 -0.05 -0.09 0.08 -0.04 2.09 1.99 3k88B1 GLU 108 HB3 -0.09 0.15 -0.01 -0.04 1.99 1.99 3k88B1 GLU 108 HG2 -0.05 -0.01 -0.00 -0.04 2.34 2.24 3k88B1 GLU 108 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 3k88B1 ARG 109 H -0.21 0.51 -0.48 -0.55 8.46 7.72 3k88B1 ARG 109 HA -0.35 -0.03 0.16 -0.75 4.34 3.37 3k88B1 ARG 109 HB2 -0.91 0.21 0.01 -0.04 1.90 1.17 3k88B1 ARG 109 HB3 -1.55 -0.10 -0.06 -0.04 1.80 0.05 3k88B1 ARG 109 HG2 -0.54 -0.10 -0.16 -0.04 1.67 0.83 3k88B1 ARG 109 HG3 -0.38 0.20 -0.32 -0.04 1.67 1.14 3k88B1 ARG 109 HD2 -0.62 -0.06 -0.05 -0.04 3.22 2.45 3k88B1 ARG 109 HD3 -1.36 -0.08 -0.18 -0.04 3.22 1.55 3k88B1 PHE 110 H -0.05 0.43 -0.64 -0.55 8.34 7.53 3k88B1 PHE 110 HA -0.54 0.11 0.64 -0.75 4.62 4.08 3k88B1 PHE 110 HB2 -0.17 0.13 0.03 -0.04 3.15 3.10 3k88B1 PHE 110 HB3 -0.24 -0.01 0.07 -0.04 3.06 2.85 3k88B1 PHE 110 HD2 -0.97 0.04 -0.11 -0.04 7.28 6.19 3k88B1 PHE 110 HE2 -0.75 -0.07 -0.25 -0.04 7.38 6.26 3k88B1 PHE 110 HZ -0.14 0.04 -0.28 -0.04 7.32 6.90 3k88B1 ALA 111 H 0.04 0.43 -0.32 -0.55 8.40 8.00 3k88B1 ALA 111 HA 0.10 0.06 0.18 -0.75 4.34 3.93 3k88B1 ALA 111 HB3 0.04 -0.03 0.08 -0.04 1.41 1.47 3k88B1 ASP 112 H 0.21 0.09 -0.21 -0.55 8.40 7.94 3k88B1 ASP 112 HA 0.13 0.01 0.32 -0.75 4.63 4.33 3k88B1 ASP 112 HB2 0.16 0.04 0.05 -0.04 2.71 2.92 3k88B1 ASP 112 HB3 0.35 0.05 0.02 -0.04 2.70 3.07 3k88B1 LYS 113 H 0.10 0.08 0.18 -0.55 8.42 8.23 3k88B1 LYS 113 HA 0.13 0.23 0.32 -0.75 4.32 4.25 3k88B1 LYS 113 HB2 0.07 0.04 0.12 -0.04 1.87 2.05 3k88B1 LYS 113 HB3 0.07 -0.01 0.16 -0.04 1.79 1.97 3k88B1 LYS 113 HG2 0.05 -0.11 -0.10 -0.04 1.46 1.25 3k88B1 LYS 113 HG3 0.04 0.02 -0.23 -0.04 1.46 1.26 3k88B1 LYS 113 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 3k88B1 LYS 113 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 3k88B1 LYS 113 HE2 0.04 0.02 0.03 -0.04 2.99 3.04 3k88B1 LYS 113 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 3k88B1 GLY 114 H 0.08 -0.02 -0.46 -0.55 8.43 7.49 3k88B1 GLY 114 HA2 -0.01 0.06 0.34 -0.51 4.01 3.88 3k88B1 GLY 114 HA3 -0.08 -0.07 0.20 -0.51 4.01 3.55 3k88B1 TRP 115 H 0.31 0.47 -0.31 -0.55 7.97 7.90 3k88B1 TRP 115 HA 0.10 0.15 0.76 -0.75 4.62 4.89 3k88B1 TRP 115 HB2 0.17 0.29 0.09 -0.04 3.23 3.74 3k88B1 TRP 115 HB3 0.20 -0.02 -0.08 -0.04 3.23 3.30 3k88B1 TRP 115 HD1 0.13 -0.00 -0.07 -0.04 7.22 7.23 3k88B1 TRP 115 HE1 0.11 -0.01 -0.05 -0.04 10.20 10.22 3k88B1 TRP 115 HE3 0.11 0.03 -0.60 -0.04 7.59 7.09 3k88B1 TRP 115 HZ2 -0.42 -0.02 -0.12 -0.04 7.44 6.83 3k88B1 TRP 115 HZ3 -0.08 0.16 -0.34 -0.04 7.13 6.83 3k88B1 TRP 115 HH2 -0.35 -0.02 -0.16 -0.04 7.19 6.61 3k88B1 GLN 116 H 0.26 0.41 0.20 -0.55 8.47 8.80 3k88B1 GLN 116 HA 0.17 0.21 0.68 -0.75 4.36 4.66 3k88B1 GLN 116 HB2 0.12 0.01 -0.00 -0.04 2.15 2.23 3k88B1 GLN 116 HB3 0.10 -0.06 0.19 -0.04 2.02 2.21 3k88B1 GLN 116 HG2 0.10 0.14 -0.13 -0.04 2.40 2.48 3k88B1 GLN 116 HG3 0.09 -0.04 -0.29 -0.04 2.39 2.10 3k88B1 GLN 116 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.91 3k88B1 GLN 116 HE22 0.05 0.06 -0.02 -0.04 7.69 7.74 3k88B1 THR 117 H 0.11 0.19 0.13 -0.55 8.28 8.16 3k88B1 THR 117 HA 0.28 0.28 0.75 -0.75 4.39 4.95 3k88B1 THR 117 HB 0.08 -0.19 -0.13 -0.04 4.32 4.04 3k88B1 THR 117 HG23 0.10 0.05 -0.31 -0.04 1.22 1.02 3k88B1 ILE 118 H -0.17 0.00 -0.02 -0.55 8.25 7.51 3k88B1 ILE 118 HA -0.04 0.27 0.68 -0.75 4.18 4.34 3k88B1 ILE 118 HB -0.39 -0.20 0.11 -0.04 1.89 1.37 3k88B1 ILE 118 HG12 -0.03 0.13 -0.15 -0.04 1.49 1.39 3k88B1 ILE 118 HG13 -0.19 -0.07 -0.37 -0.04 1.21 0.54 3k88B1 ILE 118 HG23 -0.07 0.03 -0.08 -0.04 0.93 0.77 3k88B1 ILE 118 HD13 -0.11 0.02 -0.28 -0.04 0.88 0.46 3k88B1 ALA 119 H -0.24 -0.08 0.12 -0.55 8.40 7.65 3k88B1 ALA 119 HA -0.03 0.30 0.92 -0.75 4.34 4.77 3k88B1 ALA 119 HB3 -0.06 0.02 -0.06 -0.04 1.41 1.28 3k88B1 THR 120 H -0.05 -0.07 0.13 -0.55 8.28 7.73 3k88B1 THR 120 HA 0.03 0.26 0.38 -0.75 4.39 4.31 3k88B1 THR 120 HB 0.07 0.15 0.08 -0.04 4.32 4.58 3k88B1 THR 120 HG23 0.04 0.04 -0.11 -0.04 1.22 1.15 3k88B1 GLY 121 H 0.07 -0.06 -0.21 -0.55 8.43 7.68 3k88B1 GLY 121 HA2 0.06 0.00 0.17 -0.51 4.01 3.74 3k88B1 GLY 121 HA3 0.05 0.25 0.69 -0.51 4.01 4.48 3k88B1 ALA 122 H 0.24 -0.07 -0.28 -0.55 8.40 7.75 3k88B1 ALA 122 HA -0.00 0.07 0.38 -0.75 4.34 4.03 3k88B1 ALA 122 HB3 0.13 0.02 -0.18 -0.04 1.41 1.34 3k88B1 PRO 123 HA 0.18 0.28 0.45 -0.51 4.44 4.83 3k88B1 PRO 123 HB2 -0.19 -0.07 -0.14 -0.04 2.28 1.84 3k88B1 PRO 123 HB3 -0.07 0.08 -0.09 -0.04 2.02 1.90 3k88B1 PRO 123 HG2 -1.51 0.02 -0.04 -0.04 2.03 0.46 3k88B1 PRO 123 HG3 -0.63 0.08 -0.08 -0.04 2.03 1.35 3k88B1 PRO 123 HD2 -0.31 -0.03 -0.17 -0.04 3.68 3.13 3k88B1 PRO 123 HD3 -0.25 0.16 -0.26 -0.04 3.65 3.26 3k88B1 TYR 124 H 0.46 0.76 0.24 -0.55 8.29 9.20 3k88B1 TYR 124 HA 0.23 0.10 0.69 -0.75 4.56 4.84 3k88B1 TYR 124 HB2 0.10 0.02 -0.22 -0.04 3.06 2.92 3k88B1 TYR 124 HB3 0.07 -0.01 -0.24 -0.04 2.98 2.76 3k88B1 TYR 124 HD2 0.11 0.08 -0.24 -0.04 7.15 7.06 3k88B1 TYR 124 HE2 0.09 0.12 -0.03 -0.04 6.85 6.99 3k88B1 ARG 125 H -0.16 0.16 0.01 -0.55 8.46 7.91 3k88B1 ARG 125 HA -0.78 0.25 0.70 -0.75 4.34 3.75 3k88B1 ARG 125 HB2 -1.97 0.07 -0.04 -0.04 1.90 -0.08 3k88B1 ARG 125 HB3 -0.53 -0.03 0.12 -0.04 1.80 1.32 3k88B1 ARG 125 HG2 -0.52 -0.01 -0.12 -0.04 1.67 0.98 3k88B1 ARG 125 HG3 -0.45 -0.16 -0.29 -0.04 1.67 0.73 3k88B1 ARG 125 HD2 -1.56 0.12 -0.21 -0.04 3.22 1.52 3k88B1 ARG 125 HD3 -1.14 0.03 -0.13 -0.04 3.22 1.93 3k88B1 MET 126 H -0.17 0.76 0.28 -0.55 8.47 8.80 3k88B1 MET 126 HA -0.02 0.01 -0.01 -0.75 4.52 3.75 3k88B1 MET 126 HB2 -0.03 0.04 0.08 -0.04 2.15 2.20 3k88B1 MET 126 HB3 0.00 -0.03 0.05 -0.04 2.03 2.01 3k88B1 MET 126 HG2 0.04 0.15 0.02 -0.04 2.63 2.80 3k88B1 MET 126 HG3 0.04 0.01 -0.03 -0.04 2.56 2.55 3k88B1 MET 126 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.05 3k88B1 ASP 127 H -0.16 0.06 -0.30 -0.55 8.40 7.45 3k88B1 ASP 127 HA -0.05 0.24 0.89 -0.75 4.63 4.95 3k88B1 ASP 127 HB2 -0.06 -0.02 0.14 -0.04 2.71 2.73 3k88B1 ASP 127 HB3 -0.06 0.01 -0.01 -0.04 2.70 2.61 3k88B1 ALA 128 H -0.13 0.45 -0.35 -0.55 8.40 7.83 3k88B1 ALA 128 HA -0.08 -0.07 0.62 -0.75 4.34 4.05 3k88B1 ALA 128 HB3 -0.08 0.04 -0.09 -0.04 1.41 1.24 3k88B1 ALA 129 H 0.00 0.13 0.13 -0.55 8.40 8.11 3k88B1 ALA 129 HA -0.03 0.19 0.42 -0.75 4.34 4.17 3k88B1 ALA 129 HB3 -0.00 -0.02 -0.03 -0.04 1.41 1.31 3k88B1 VAL 130 H 0.06 0.32 -0.07 -0.55 8.24 8.00 3k88B1 VAL 130 HA -0.13 0.19 0.55 -0.75 4.13 3.99 3k88B1 VAL 130 HB -0.33 -0.11 0.01 -0.04 2.12 1.66 3k88B1 VAL 130 HG13 -0.75 -0.00 -0.17 -0.04 0.97 0.01 3k88B1 VAL 130 HG23 -0.40 0.01 -0.19 -0.04 0.95 0.34 3k88B1 SER 131 H -0.07 0.20 0.11 -0.55 8.46 8.15 3k88B1 SER 131 HA 0.14 0.30 1.05 -0.75 4.49 5.23 3k88B1 SER 131 HB2 0.03 0.12 -0.07 -0.04 3.95 3.99 3k88B1 SER 131 HB3 0.07 -0.06 0.03 -0.04 3.93 3.93 3k88B1 PHE 132 H 0.34 0.58 0.34 -0.55 8.34 9.05 3k88B1 PHE 132 HA 0.14 0.30 1.18 -0.75 4.62 5.48 3k88B1 PHE 132 HB2 0.30 -0.05 0.16 -0.04 3.15 3.52 3k88B1 PHE 132 HB3 0.18 0.04 -0.10 -0.04 3.06 3.14 3k88B1 PHE 132 HD2 0.25 0.06 0.02 -0.04 7.28 7.57 3k88B1 PHE 132 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.28 3k88B1 PHE 132 HZ -0.09 0.01 -0.06 -0.04 7.32 7.14 3k88B1 ASP 133 H 0.20 0.75 0.31 -0.55 8.40 9.11 3k88B1 ASP 133 HA 0.95 0.17 0.84 -0.75 4.63 5.85 3k88B1 ASP 133 HB2 -0.71 0.02 -0.05 -0.04 2.71 1.93 3k88B1 ASP 133 HB3 -0.15 -0.07 0.18 -0.04 2.70 2.61 3k88B1 CYS 134 H 0.26 0.50 0.41 -0.55 8.50 9.12 3k88B1 CYS 134 HA 0.07 0.21 1.15 -0.75 4.58 5.24 3k88B1 CYS 134 HB2 0.10 -0.02 -0.19 -0.04 2.97 2.82 3k88B1 CYS 134 HB3 0.07 0.04 -0.30 -0.04 2.97 2.74 3k88B1 THR 135 H 0.04 0.60 0.36 -0.55 8.28 8.73 3k88B1 THR 135 HA 0.05 0.22 1.18 -0.75 4.39 5.08 3k88B1 THR 135 HB 0.03 0.18 0.05 -0.04 4.32 4.53 3k88B1 THR 135 HG23 0.03 -0.02 0.00 -0.04 1.22 1.19 3k88B1 ILE 136 H 0.03 0.64 0.20 -0.55 8.25 8.57 3k88B1 ILE 136 HA 0.05 0.03 0.48 -0.75 4.18 3.99 3k88B1 ILE 136 HB 0.02 0.09 0.08 -0.04 1.89 2.04 3k88B1 ILE 136 HG12 0.03 -0.05 -0.24 -0.04 1.49 1.18 3k88B1 ILE 136 HG13 0.02 0.02 -0.39 -0.04 1.21 0.82 3k88B1 ILE 136 HG23 0.04 -0.00 -0.19 -0.04 0.93 0.73 3k88B1 ILE 136 HD13 -0.01 0.00 -0.22 -0.04 0.88 0.61 3k88B1 ALA 137 H 0.09 0.63 0.47 -0.55 8.40 9.05 3k88B1 ALA 137 HA 0.02 0.18 0.90 -0.75 4.34 4.70 3k88B1 ALA 137 HB3 0.04 -0.02 0.01 -0.04 1.41 1.39 3k88B1 ASN 138 H 0.12 0.37 0.29 -0.55 8.53 8.76 3k88B1 ASN 138 HA 0.02 0.13 0.75 -0.75 4.76 4.91 3k88B1 ASN 138 HB2 -0.10 0.08 -0.29 -0.04 2.88 2.52 3k88B1 ASN 138 HB3 -0.15 -0.08 -0.00 -0.04 2.79 2.51 3k88B1 ASN 138 HD21 -0.21 -0.01 -0.07 -0.04 7.03 6.71 3k88B1 ASN 138 HD22 -0.54 -0.03 -0.08 -0.04 7.74 7.06 3k88B1 ILE 139 H 0.05 0.25 0.15 -0.55 8.25 8.15 3k88B1 ILE 139 HA 0.17 0.28 0.83 -0.75 4.18 4.70 3k88B1 ILE 139 HB 0.03 -0.01 0.08 -0.04 1.89 1.95 3k88B1 ILE 139 HG12 0.04 0.02 -0.05 -0.04 1.49 1.46 3k88B1 ILE 139 HG13 0.05 -0.09 -0.42 -0.04 1.21 0.71 3k88B1 ILE 139 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.64 3k88B1 ILE 139 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 3k88B1 VAL 140 H 0.17 0.66 0.24 -0.55 8.24 8.76 3k88B1 VAL 140 HA 0.07 0.17 0.90 -0.75 4.13 4.51 3k88B1 VAL 140 HB 0.22 -0.03 0.11 -0.04 2.12 2.38 3k88B1 VAL 140 HG13 0.07 0.01 -0.13 -0.04 0.97 0.88 3k88B1 VAL 140 HG23 0.12 0.00 -0.17 -0.04 0.95 0.87 3k88B1 ASP 141 H 0.04 0.19 0.14 -0.55 8.40 8.22 3k88B1 ASP 141 HA 0.05 0.19 0.99 -0.75 4.63 5.10 3k88B1 ASP 141 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 3k88B1 ASP 141 HB3 0.02 0.08 -0.08 -0.04 2.70 2.68 3k88B1 VAL 142 H 0.05 0.83 0.25 -0.55 8.24 8.82 3k88B1 VAL 142 HA 0.02 0.11 0.80 -0.75 4.13 4.31 3k88B1 VAL 142 HB 0.03 -0.03 0.03 -0.04 2.12 2.11 3k88B1 VAL 142 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 3k88B1 VAL 142 HG23 0.05 0.03 -0.33 -0.04 0.95 0.65 3k88B1 GLY 143 H 0.01 0.14 0.12 -0.55 8.43 8.15 3k88B1 GLY 143 HA2 0.01 0.05 0.35 -0.51 4.01 3.92 3k88B1 GLY 143 HA3 0.01 -0.03 0.47 -0.51 4.01 3.96 3k88B1 SER 144 H 0.11 0.10 0.22 -0.55 8.46 8.34 3k88B1 SER 144 HA 0.04 0.13 0.39 -0.75 4.49 4.30 3k88B1 SER 144 HB2 0.04 -0.08 0.11 -0.04 3.95 3.98 3k88B1 SER 144 HB3 0.08 0.02 0.11 -0.04 3.93 4.10 3k88B1 HIS 145 H 0.20 0.50 -0.18 -0.55 8.41 8.38 3k88B1 HIS 145 HA -0.00 0.09 0.90 -0.75 4.63 4.86 3k88B1 HIS 145 HB2 -0.00 0.08 -0.02 -0.04 3.26 3.28 3k88B1 HIS 145 HB3 -0.01 0.03 -0.27 -0.04 3.20 2.92 3k88B1 HIS 145 HD2 -0.01 0.08 -0.61 -0.04 6.97 6.39 3k88B1 HIS 145 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 3k88B1 SER 146 H 0.01 0.66 0.31 -0.55 8.46 8.90 3k88B1 SER 146 HA 0.04 0.14 0.84 -0.75 4.49 4.76 3k88B1 SER 146 HB2 -0.01 0.03 0.14 -0.04 3.95 4.06 3k88B1 SER 146 HB3 0.01 0.02 -0.13 -0.04 3.93 3.78 3k88B1 VAL 147 H 0.05 0.84 0.31 -0.55 8.24 8.89 3k88B1 VAL 147 HA -0.05 0.23 0.96 -0.75 4.13 4.51 3k88B1 VAL 147 HB 0.06 0.00 0.19 -0.04 2.12 2.33 3k88B1 VAL 147 HG13 -0.35 -0.01 -0.21 -0.04 0.97 0.36 3k88B1 VAL 147 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.80 3k88B1 ILE 148 H -0.12 0.78 0.36 -0.55 8.25 8.72 3k88B1 ILE 148 HA 0.06 0.16 0.76 -0.75 4.18 4.42 3k88B1 ILE 148 HB -0.04 -0.02 0.11 -0.04 1.89 1.90 3k88B1 ILE 148 HG12 0.01 0.03 -0.15 -0.04 1.49 1.34 3k88B1 ILE 148 HG13 -0.01 -0.06 -0.37 -0.04 1.21 0.74 3k88B1 ILE 148 HG23 0.02 0.00 -0.27 -0.04 0.93 0.64 3k88B1 ILE 148 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 3k88B1 PHE 149 H 0.35 0.69 0.36 -0.55 8.34 9.19 3k88B1 PHE 149 HA 0.03 0.24 0.96 -0.75 4.62 5.09 3k88B1 PHE 149 HB2 0.01 -0.06 0.23 -0.04 3.15 3.29 3k88B1 PHE 149 HB3 0.02 0.02 -0.01 -0.04 3.06 3.05 3k88B1 PHE 149 HD2 0.02 0.07 -0.15 -0.04 7.28 7.17 3k88B1 PHE 149 HE2 0.02 -0.00 -0.13 -0.04 7.38 7.22 3k88B1 PHE 149 HZ 0.02 -0.01 -0.12 -0.04 7.32 7.17 3k88B1 ALA 150 H 0.09 0.75 0.32 -0.55 8.40 9.01 3k88B1 ALA 150 HA 0.08 0.15 1.01 -0.75 4.34 4.83 3k88B1 ALA 150 HB3 0.06 -0.02 -0.25 -0.04 1.41 1.16 3k88B1 GLU 151 H 0.05 0.57 0.28 -0.55 8.60 8.95 3k88B1 GLU 151 HA 0.01 0.27 1.09 -0.75 4.29 4.91 3k88B1 GLU 151 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 3k88B1 GLU 151 HB3 -0.00 0.06 -0.01 -0.04 1.99 2.00 3k88B1 GLU 151 HG2 0.02 0.07 -0.18 -0.04 2.34 2.21 3k88B1 GLU 151 HG3 0.04 -0.11 -0.12 -0.04 2.34 2.10 3k88B1 VAL 152 H -0.08 0.58 0.27 -0.55 8.24 8.47 3k88B1 VAL 152 HA -0.05 0.08 0.36 -0.75 4.13 3.76 3k88B1 VAL 152 HB -0.29 0.02 0.12 -0.04 2.12 1.92 3k88B1 VAL 152 HG13 -0.50 -0.02 -0.11 -0.04 0.97 0.30 3k88B1 VAL 152 HG23 -0.47 -0.00 -0.12 -0.04 0.95 0.32 3k88B1 VAL 153 H -0.01 0.66 0.56 -0.55 8.24 8.90 3k88B1 VAL 153 HA -0.03 0.22 0.99 -0.75 4.13 4.55 3k88B1 VAL 153 HB -0.01 -0.01 0.11 -0.04 2.12 2.16 3k88B1 VAL 153 HG13 -0.00 0.04 -0.08 -0.04 0.97 0.88 3k88B1 VAL 153 HG23 -0.01 0.00 -0.17 -0.04 0.95 0.73 3k88B1 ALA 154 H -0.02 0.34 0.37 -0.55 8.40 8.55 3k88B1 ALA 154 HA -0.02 0.16 0.38 -0.75 4.34 4.11 3k88B1 ALA 154 HB3 -0.07 0.01 0.09 -0.04 1.41 1.39 3k88B1 ARG 155 H -0.03 0.30 0.24 -0.55 8.46 8.43 3k88B1 ARG 155 HA 0.14 0.26 0.84 -0.75 4.34 4.83 3k88B1 ARG 155 HB2 0.17 0.02 0.23 -0.04 1.90 2.28 3k88B1 ARG 155 HB3 0.31 -0.01 -0.14 -0.04 1.80 1.92 3k88B1 ARG 155 HG2 0.05 -0.03 -0.05 -0.04 1.67 1.61 3k88B1 ARG 155 HG3 -0.09 -0.08 0.05 -0.04 1.67 1.50 3k88B1 ARG 155 HD2 -0.47 0.21 -0.14 -0.04 3.22 2.78 3k88B1 ARG 155 HD3 -0.07 -0.05 0.08 -0.04 3.22 3.14 3k88B1 ASN 156 H -0.03 0.22 0.29 -0.55 8.53 8.47 3k88B1 ASN 156 HA -0.12 0.15 0.75 -0.75 4.76 4.79 3k88B1 ASN 156 HB2 -0.01 0.04 0.13 -0.04 2.88 3.00 3k88B1 ASN 156 HB3 0.01 -0.05 0.01 -0.04 2.79 2.72 3k88B1 ASN 156 HD21 -0.04 0.29 -0.27 -0.04 7.03 6.97 3k88B1 ASN 156 HD22 -0.03 0.18 -0.11 -0.04 7.74 7.74 3k88B1 HIS 157 H 0.03 0.19 -0.00 -0.55 8.41 8.09 3k88B1 HIS 157 HA -0.00 0.19 0.81 -0.75 4.63 4.87 3k88B1 HIS 157 HB2 -0.00 -0.03 0.19 -0.04 3.26 3.38 3k88B1 HIS 157 HB3 -0.00 0.01 0.11 -0.04 3.20 3.27 3k88B1 HIS 157 HD2 0.01 -0.03 -0.04 -0.04 6.97 6.86 3k88B1 HIS 157 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 3k88B1 ALA 158 H -0.01 0.21 -0.03 -0.55 8.40 8.02 3k88B1 ALA 158 HA 0.01 0.11 0.79 -0.75 4.34 4.50 3k88B1 ALA 158 HB3 -0.03 0.05 0.01 -0.04 1.41 1.41 3k88B1 GLU 159 H -0.00 0.06 0.18 -0.55 8.60 8.28 3k88B1 GLU 159 HA -0.00 0.20 0.72 -0.75 4.29 4.45 3k88B1 GLU 159 HB2 -0.01 -0.07 0.16 -0.04 2.09 2.13 3k88B1 GLU 159 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.96 3k88B1 GLU 159 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 3k88B1 GLU 159 HG3 0.01 0.03 0.02 -0.04 2.34 2.35 3k88B1 GLU 160 H -0.02 0.05 0.09 -0.55 8.60 8.19 3k88B1 GLU 160 HA -0.02 0.08 0.70 -0.75 4.29 4.30 3k88B1 GLU 160 HB2 -0.02 -0.00 0.16 -0.04 2.09 2.19 3k88B1 GLU 160 HB3 -0.02 -0.02 -0.00 -0.04 1.99 1.91 3k88B1 GLU 160 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.30 3k88B1 GLU 160 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 3k88B1 CYS 161 H -0.02 0.07 0.18 -0.55 8.50 8.18 3k88B1 CYS 161 HA -0.02 0.19 0.87 -0.75 4.58 4.86 3k88B1 CYS 161 HB2 -0.05 -0.03 0.09 -0.04 2.97 2.93 3k88B1 CYS 161 HB3 -0.04 0.18 -0.34 -0.04 2.97 2.72 3k88B1 THR 162 H -0.01 -0.02 0.12 -0.55 8.28 7.82 3k88B1 THR 162 HA -0.00 0.15 0.62 -0.75 4.39 4.40 3k88B1 THR 162 HB -0.00 -0.15 0.14 -0.04 4.32 4.27 3k88B1 THR 162 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 3k88B1 PRO 163 HA 0.04 0.15 0.25 -0.51 4.44 4.37 3k88B1 PRO 163 HB2 0.06 0.04 -0.15 -0.04 2.28 2.19 3k88B1 PRO 163 HB3 0.05 0.07 0.07 -0.04 2.02 2.16 3k88B1 PRO 163 HG2 0.02 -0.00 0.06 -0.04 2.03 2.06 3k88B1 PRO 163 HG3 0.00 0.10 0.12 -0.04 2.03 2.21 3k88B1 PRO 163 HD2 0.01 -0.06 0.25 -0.04 3.68 3.84 3k88B1 PRO 163 HD3 -0.00 0.11 0.36 -0.04 3.65 4.08 3k88B1 LEU 164 H 0.07 0.60 0.18 -0.55 8.37 8.67 3k88B1 LEU 164 HA 0.08 0.20 0.93 -0.75 4.35 4.81 3k88B1 LEU 164 HB2 0.03 0.10 -0.32 -0.04 1.64 1.41 3k88B1 LEU 164 HB3 0.07 -0.01 0.05 -0.04 1.64 1.71 3k88B1 LEU 164 HG 0.24 0.07 -0.21 -0.04 1.64 1.69 3k88B1 LEU 164 HD13 0.05 0.04 0.12 -0.04 0.93 1.09 3k88B1 LEU 164 HD23 -0.09 -0.05 -0.17 -0.04 0.89 0.54 3k88B1 ILE 165 H 0.15 0.64 0.29 -0.55 8.25 8.78 3k88B1 ILE 165 HA 0.13 0.25 0.80 -0.75 4.18 4.61 3k88B1 ILE 165 HB 0.08 -0.06 -0.27 -0.04 1.89 1.60 3k88B1 ILE 165 HG12 0.07 -0.03 -0.55 -0.04 1.49 0.93 3k88B1 ILE 165 HG13 0.04 -0.01 -0.35 -0.04 1.21 0.85 3k88B1 ILE 165 HG23 0.06 0.02 -0.19 -0.04 0.93 0.77 3k88B1 ILE 165 HD13 0.06 0.01 -0.23 -0.04 0.88 0.69 3k88B1 TYR 166 H 0.19 0.61 0.29 -0.55 8.29 8.82 3k88B1 TYR 166 HA -0.03 0.26 0.84 -0.75 4.56 4.88 3k88B1 TYR 166 HB2 0.01 -0.04 -0.19 -0.04 3.06 2.80 3k88B1 TYR 166 HB3 -0.01 -0.01 0.02 -0.04 2.98 2.94 3k88B1 TYR 166 HD2 -0.35 0.02 -0.22 -0.04 7.15 6.56 3k88B1 TYR 166 HE2 -0.42 -0.01 -0.16 -0.04 6.85 6.22 3k88B1 HIS 167 H -0.47 0.57 0.15 -0.55 8.41 8.11 3k88B1 HIS 167 HA -0.15 0.34 0.90 -0.75 4.63 4.97 3k88B1 HIS 167 HB2 -0.06 -0.03 -0.30 -0.04 3.26 2.83 3k88B1 HIS 167 HB3 -0.10 -0.01 -0.10 -0.04 3.20 2.95 3k88B1 HIS 167 HD2 -0.06 -0.05 -0.13 -0.04 6.97 6.68 3k88B1 HIS 167 HE1 -0.05 0.13 0.03 -0.04 7.75 7.81 3k88B1 ARG 168 H -0.42 0.72 0.31 -0.55 8.46 8.51 3k88B1 ARG 168 HA -0.32 0.10 0.43 -0.75 4.34 3.79 3k88B1 ARG 168 HB2 -0.41 0.05 0.09 -0.04 1.90 1.59 3k88B1 ARG 168 HB3 -0.27 -0.07 0.17 -0.04 1.80 1.59 3k88B1 ARG 168 HG2 -0.46 0.15 0.05 -0.04 1.67 1.38 3k88B1 ARG 168 HG3 -1.45 -0.02 -0.13 -0.04 1.67 0.03 3k88B1 ARG 168 HD2 -0.18 -0.03 -0.02 -0.04 3.22 2.95 3k88B1 ARG 168 HD3 -0.17 -0.05 0.01 -0.04 3.22 2.96 3k88B1 ARG 169 H -0.53 0.10 -0.23 -0.55 8.46 7.25 3k88B1 ARG 169 HA -0.51 -0.04 0.22 -0.75 4.34 3.26 3k88B1 ARG 169 HB2 -0.16 0.16 -0.29 -0.04 1.90 1.56 3k88B1 ARG 169 HB3 -0.09 -0.04 0.13 -0.04 1.80 1.76 3k88B1 ARG 169 HG2 -0.04 -0.01 0.00 -0.04 1.67 1.58 3k88B1 ARG 169 HG3 -0.15 -0.04 -0.11 -0.04 1.67 1.33 3k88B1 ARG 169 HD2 -0.07 0.03 -0.06 -0.04 3.22 3.08 3k88B1 ARG 169 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 3k88B1 GLN 170 H -0.60 0.53 -0.42 -0.55 8.47 7.44 3k88B1 GLN 170 HA -0.37 0.06 0.28 -0.75 4.36 3.57 3k88B1 GLN 170 HB2 -0.05 -0.10 0.18 -0.04 2.15 2.13 3k88B1 GLN 170 HB3 -0.12 0.05 0.12 -0.04 2.02 2.02 3k88B1 GLN 170 HG2 -0.22 0.22 0.02 -0.04 2.40 2.38 3k88B1 GLN 170 HG3 -0.07 0.04 -0.09 -0.04 2.39 2.23 3k88B1 GLN 170 HE21 -0.06 -0.08 0.00 -0.04 6.97 6.79 3k88B1 GLN 170 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.56 3k88B1 TYR 171 H 0.03 0.05 0.17 -0.55 8.29 7.99 3k88B1 TYR 171 HA 0.15 0.32 0.65 -0.75 4.56 4.93 3k88B1 TYR 171 HB2 0.07 -0.05 0.13 -0.04 3.06 3.17 3k88B1 TYR 171 HB3 0.09 0.03 0.17 -0.04 2.98 3.23 3k88B1 TYR 171 HD2 0.13 0.07 0.00 -0.04 7.15 7.31 3k88B1 TYR 171 HE2 0.03 -0.00 -0.07 -0.04 6.85 6.77 3k88B1 ALA 172 H 0.21 0.49 0.46 -0.55 8.40 9.00 3k88B1 ALA 172 HA 0.08 0.06 0.62 -0.75 4.34 4.35 3k88B1 ALA 172 HB3 0.06 0.02 -0.08 -0.04 1.41 1.37 3k88B1 THR 173 H 0.04 0.20 0.17 -0.55 8.28 8.14 3k88B1 THR 173 HA 0.05 0.24 0.57 -0.75 4.39 4.49 3k88B1 THR 173 HB 0.04 0.04 0.10 -0.04 4.32 4.45 3k88B1 THR 173 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 3k88B1 THR 174 H 0.01 0.12 0.19 -0.55 8.28 8.06 3k88B1 THR 174 HA -0.00 0.28 0.93 -0.75 4.39 4.85 3k88B1 THR 174 HB -0.00 0.03 0.02 -0.04 4.32 4.32 3k88B1 THR 174 HG23 0.00 0.01 -0.08 -0.04 1.22 1.12 3k88B1 ARG 175 H -0.01 0.32 0.21 -0.55 8.46 8.43 3k88B1 ARG 175 HA -0.00 0.06 0.70 -0.75 4.34 4.35 3k88B1 ARG 175 HB2 -0.00 -0.01 -0.15 -0.04 1.90 1.69 3k88B1 ARG 175 HB3 -0.01 0.09 -0.07 -0.04 1.80 1.77 3k88B1 ARG 175 HG2 -0.00 -0.06 0.10 -0.04 1.67 1.66 3k88B1 ARG 175 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.63 3k88B1 ARG 175 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 3k88B1 ARG 175 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3k88B1 SER 176 H -0.01 0.09 0.14 -0.55 8.46 8.14 3k88B1 SER 176 HA -0.01 0.07 0.58 -0.75 4.49 4.38 3k88B1 SER 176 HB2 -0.01 -0.00 0.15 -0.04 3.95 4.04 3k88B1 SER 176 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 3k88B1 LEU 177 H -0.01 0.08 0.11 -0.55 8.37 8.00 3k88B1 LEU 177 HA -0.01 0.03 0.06 -0.75 4.35 3.68 3k88B1 LEU 177 HB2 -0.01 0.28 0.54 -0.04 1.64 2.41 3k88B1 LEU 177 HB3 -0.01 -0.02 0.12 -0.04 1.64 1.69 3k88B1 LEU 177 HG -0.01 0.12 -0.10 -0.04 1.64 1.61 3k88B1 LEU 177 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3k88B1 LEU 177 HD23 -0.01 -0.04 -0.11 -0.04 0.89 0.69