============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 2 1.000 5.434 37.108 13.594 -99.200 -91.000 HIS 7 0.900 7.767 51.899 3.958 -99.200 -91.000 PHE 32 1.000 23.671 38.473 -13.432 -99.200 -91.000 HIS 39 0.900 16.271 40.874 -6.886 -99.200 -91.000 TYR 42 0.840 12.413 37.803 -2.817 -99.200 -91.000 PHE 68 1.000 22.212 35.938 -1.588 -99.200 -91.000 PHE 125 1.000 10.774 39.786 16.217 -99.200 -91.000 PHE 130 1.000 15.056 39.783 18.175 -99.200 -91.000 PHE 131 1.000 13.997 30.790 19.946 -99.200 -91.000 PHE 150 1.000 16.778 44.562 17.908 -99.200 -91.000 TYR 153 0.840 10.875 42.345 21.063 -99.200 -91.000 HIS 165 0.900 23.539 32.528 7.104 -99.200 -91.000 PHE 169 1.000 18.431 24.563 11.004 -99.200 -91.000 HIS 199 0.900 3.954 31.384 23.011 -99.200 -91.000 TYR 201 0.840 7.594 30.443 19.701 -99.200 -91.000 TYR 216 0.840 2.676 35.347 8.838 -99.200 -91.000 HIS 224 0.900 -2.933 34.562 9.398 -99.200 -91.000 HIS 228 0.900 4.720 27.621 -1.224 -99.200 -91.000 TYR 234 0.840 13.758 22.641 -2.542 -99.200 -91.000 TYR 241 0.840 5.791 25.832 3.406 -99.200 -91.000 HIS 247 0.900 -0.752 30.914 6.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ci6A1 THR 8 HA 0.06 -0.01 0.16 -0.75 4.39 3.85 2ci6A1 THR 8 HB 0.09 -0.00 0.01 -0.04 4.32 4.38 2ci6A1 THR 8 HG23 0.05 -0.00 0.04 -0.04 1.22 1.27 2ci6A1 PHE 9 H 0.25 0.17 0.11 -0.55 8.34 8.32 2ci6A1 PHE 9 HA 0.07 0.04 0.54 -0.75 4.62 4.52 2ci6A1 PHE 9 HB2 0.01 0.02 0.16 -0.04 3.15 3.29 2ci6A1 PHE 9 HB3 0.07 -0.03 0.15 -0.04 3.06 3.20 2ci6A1 PHE 9 HD2 -0.03 -0.09 -0.04 -0.04 7.28 7.08 2ci6A1 PHE 9 HE2 -0.24 -0.05 -0.32 -0.04 7.38 6.73 2ci6A1 PHE 9 HZ -0.06 -0.06 -0.04 -0.04 7.32 7.12 2ci6A1 GLY 10 H -0.62 0.16 0.16 -0.55 8.43 7.58 2ci6A1 GLY 10 HA2 -0.49 0.06 0.29 -0.51 4.01 3.36 2ci6A1 GLY 10 HA3 -0.31 0.08 0.47 -0.51 4.01 3.73 2ci6A1 ARG 11 H -0.08 0.30 -0.45 -0.55 8.46 7.67 2ci6A1 ARG 11 HA -0.09 0.21 0.53 -0.75 4.34 4.24 2ci6A1 ARG 11 HB2 0.00 0.28 0.15 -0.04 1.90 2.30 2ci6A1 ARG 11 HB3 -0.01 -0.05 -0.05 -0.04 1.80 1.65 2ci6A1 ARG 11 HG2 -0.01 -0.00 -0.11 -0.04 1.67 1.51 2ci6A1 ARG 11 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 2ci6A1 ARG 11 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 2ci6A1 ARG 11 HD3 -0.04 0.19 0.12 -0.04 3.22 3.45 2ci6A1 ALA 12 H -0.06 0.34 0.26 -0.55 8.40 8.39 2ci6A1 ALA 12 HA -0.01 0.03 0.46 -0.75 4.34 4.06 2ci6A1 ALA 12 HB3 -0.05 0.02 -0.11 -0.04 1.41 1.23 2ci6A1 THR 13 H 0.07 0.67 0.62 -0.55 8.28 9.09 2ci6A1 THR 13 HA -0.02 0.23 1.07 -0.75 4.39 4.92 2ci6A1 THR 13 HB 0.12 0.02 0.13 -0.04 4.32 4.55 2ci6A1 THR 13 HG23 0.05 0.03 -0.07 -0.04 1.22 1.19 2ci6A1 HIS 14 H 0.17 0.56 0.47 -0.55 8.41 9.06 2ci6A1 HIS 14 HA -0.02 0.24 1.08 -0.75 4.63 5.17 2ci6A1 HIS 14 HB2 -0.01 -0.07 0.02 -0.04 3.26 3.16 2ci6A1 HIS 14 HB3 -0.01 0.04 0.04 -0.04 3.20 3.23 2ci6A1 HIS 14 HD2 -0.00 -0.02 -0.07 -0.04 6.97 6.83 2ci6A1 HIS 14 HE1 -0.01 0.06 -0.03 -0.04 7.75 7.73 2ci6A1 VAL 15 H 0.05 0.67 0.29 -0.55 8.24 8.70 2ci6A1 VAL 15 HA 0.03 0.29 0.87 -0.75 4.13 4.56 2ci6A1 VAL 15 HB -0.03 0.05 -0.25 -0.04 2.12 1.85 2ci6A1 VAL 15 HG13 -0.04 -0.02 -0.27 -0.04 0.97 0.61 2ci6A1 VAL 15 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.66 2ci6A1 VAL 16 H 0.04 0.69 0.32 -0.55 8.24 8.74 2ci6A1 VAL 16 HA 0.05 0.22 1.09 -0.75 4.13 4.74 2ci6A1 VAL 16 HB 0.04 -0.05 0.14 -0.04 2.12 2.21 2ci6A1 VAL 16 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.87 2ci6A1 VAL 16 HG23 0.04 0.01 -0.11 -0.04 0.95 0.84 2ci6A1 VAL 17 H 0.06 0.72 0.43 -0.55 8.24 8.90 2ci6A1 VAL 17 HA 0.12 0.23 0.83 -0.75 4.13 4.56 2ci6A1 VAL 17 HB 0.20 0.01 0.13 -0.04 2.12 2.42 2ci6A1 VAL 17 HG13 0.10 0.02 -0.21 -0.04 0.97 0.85 2ci6A1 VAL 17 HG23 0.08 -0.02 -0.19 -0.04 0.95 0.79 2ci6A1 ARG 18 H 0.15 0.34 0.23 -0.55 8.46 8.62 2ci6A1 ARG 18 HA 0.04 0.12 0.89 -0.75 4.34 4.64 2ci6A1 ARG 18 HB2 0.02 -0.04 -0.18 -0.04 1.90 1.66 2ci6A1 ARG 18 HB3 -0.02 0.08 0.06 -0.04 1.80 1.87 2ci6A1 ARG 18 HG2 -0.05 0.02 -0.35 -0.04 1.67 1.25 2ci6A1 ARG 18 HG3 -0.01 0.05 -0.23 -0.04 1.67 1.43 2ci6A1 ARG 18 HD2 0.00 -0.07 -0.06 -0.04 3.22 3.05 2ci6A1 ARG 18 HD3 -0.02 0.13 -0.04 -0.04 3.22 3.25 2ci6A1 ALA 19 H -0.01 0.64 0.10 -0.55 8.40 8.59 2ci6A1 ALA 19 HA -0.20 0.02 0.38 -0.75 4.34 3.79 2ci6A1 ALA 19 HB3 -0.02 -0.03 0.04 -0.04 1.41 1.36 2ci6A1 LEU 20 H -0.24 0.09 0.12 -0.55 8.37 7.79 2ci6A1 LEU 20 HA -0.15 0.18 0.58 -0.75 4.35 4.21 2ci6A1 LEU 20 HB2 -0.20 -0.06 0.10 -0.04 1.64 1.43 2ci6A1 LEU 20 HB3 0.11 0.04 -0.13 -0.04 1.64 1.63 2ci6A1 LEU 20 HG -0.22 0.04 -0.03 -0.04 1.64 1.39 2ci6A1 LEU 20 HD13 -0.59 0.02 -0.01 -0.04 0.93 0.31 2ci6A1 LEU 20 HD23 -0.18 -0.02 -0.20 -0.04 0.89 0.45 2ci6A1 PRO 21 HA 0.01 0.08 0.49 -0.51 4.44 4.51 2ci6A1 PRO 21 HB2 -0.05 -0.10 -0.14 -0.04 2.28 1.95 2ci6A1 PRO 21 HB3 -0.03 0.00 -0.28 -0.04 2.02 1.67 2ci6A1 PRO 21 HG2 -0.04 -0.10 0.05 -0.04 2.03 1.90 2ci6A1 PRO 21 HG3 -0.06 0.24 -0.04 -0.04 2.03 2.14 2ci6A1 PRO 21 HD2 -0.08 0.10 0.20 -0.04 3.68 3.86 2ci6A1 PRO 21 HD3 -0.08 0.29 0.15 -0.04 3.65 3.97 2ci6A1 GLU 22 H -0.15 0.18 0.12 -0.55 8.60 8.21 2ci6A1 GLU 22 HA -1.48 0.11 0.41 -0.75 4.29 2.57 2ci6A1 GLU 22 HB2 -0.25 0.02 0.05 -0.04 2.09 1.87 2ci6A1 GLU 22 HB3 -0.50 0.03 0.06 -0.04 1.99 1.54 2ci6A1 GLU 22 HG2 -0.40 0.03 0.00 -0.04 2.34 1.93 2ci6A1 GLU 22 HG3 -0.13 -0.02 0.09 -0.04 2.34 2.24 2ci6A1 SER 23 H -0.14 0.06 -0.23 -0.55 8.46 7.60 2ci6A1 SER 23 HA -0.11 0.09 0.35 -0.75 4.49 4.07 2ci6A1 SER 23 HB2 -0.05 0.05 0.08 -0.04 3.95 3.99 2ci6A1 SER 23 HB3 -0.07 -0.02 0.12 -0.04 3.93 3.92 2ci6A1 LEU 24 H -0.09 0.33 -0.68 -0.55 8.37 7.39 2ci6A1 LEU 24 HA 0.00 0.09 0.43 -0.75 4.35 4.12 2ci6A1 LEU 24 HB2 -0.01 0.10 0.17 -0.04 1.64 1.87 2ci6A1 LEU 24 HB3 0.11 0.06 0.07 -0.04 1.64 1.83 2ci6A1 LEU 24 HG 0.07 0.01 0.07 -0.04 1.64 1.75 2ci6A1 LEU 24 HD13 -0.08 0.03 0.05 -0.04 0.93 0.88 2ci6A1 LEU 24 HD23 0.13 -0.03 -0.31 -0.04 0.89 0.65 2ci6A1 ALA 25 H -0.13 0.38 -0.21 -0.55 8.40 7.90 2ci6A1 ALA 25 HA 0.05 0.14 0.71 -0.75 4.34 4.48 2ci6A1 ALA 25 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 2ci6A1 GLN 26 H -0.06 0.29 -0.64 -0.55 8.47 7.52 2ci6A1 GLN 26 HA -0.04 0.16 0.80 -0.75 4.36 4.53 2ci6A1 GLN 26 HB2 -0.06 0.04 0.18 -0.04 2.15 2.26 2ci6A1 GLN 26 HB3 -0.05 -0.03 0.14 -0.04 2.02 2.04 2ci6A1 GLN 26 HG2 -0.11 0.00 -0.16 -0.04 2.40 2.09 2ci6A1 GLN 26 HG3 -0.16 0.29 -0.03 -0.04 2.39 2.45 2ci6A1 GLN 26 HE21 -0.10 -0.03 -0.07 -0.04 6.97 6.73 2ci6A1 GLN 26 HE22 -0.11 0.02 -0.07 -0.04 7.69 7.48 2ci6A1 GLN 27 H -0.00 0.19 -0.41 -0.55 8.47 7.71 2ci6A1 GLN 27 HA -0.00 0.15 0.90 -0.75 4.36 4.65 2ci6A1 GLN 27 HB2 0.02 0.08 -0.02 -0.04 2.15 2.18 2ci6A1 GLN 27 HB3 0.02 -0.09 0.06 -0.04 2.02 1.97 2ci6A1 GLN 27 HG2 0.00 -0.02 -0.06 -0.04 2.40 2.28 2ci6A1 GLN 27 HG3 0.00 0.09 -0.24 -0.04 2.39 2.20 2ci6A1 GLN 27 HE21 0.07 -0.05 0.00 -0.04 6.97 6.95 2ci6A1 GLN 27 HE22 0.04 0.48 0.16 -0.04 7.69 8.33 2ci6A1 ALA 28 H 0.01 0.11 0.14 -0.55 8.40 8.10 2ci6A1 ALA 28 HA 0.00 0.13 0.46 -0.75 4.34 4.19 2ci6A1 ALA 28 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 2ci6A1 LEU 29 H 0.01 0.18 0.17 -0.55 8.37 8.18 2ci6A1 LEU 29 HA 0.01 0.21 0.33 -0.75 4.35 4.15 2ci6A1 LEU 29 HB2 0.01 -0.04 0.12 -0.04 1.64 1.68 2ci6A1 LEU 29 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 2ci6A1 LEU 29 HG 0.01 -0.01 0.04 -0.04 1.64 1.64 2ci6A1 LEU 29 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2ci6A1 LEU 29 HD23 0.01 0.08 -0.20 -0.04 0.89 0.74 2ci6A1 ARG 30 H 0.01 0.06 -0.19 -0.55 8.46 7.79 2ci6A1 ARG 30 HA 0.01 0.11 0.35 -0.75 4.34 4.05 2ci6A1 ARG 30 HB2 0.01 0.00 0.08 -0.04 1.90 1.94 2ci6A1 ARG 30 HB3 0.01 -0.03 0.02 -0.04 1.80 1.75 2ci6A1 ARG 30 HG2 0.01 0.04 -0.15 -0.04 1.67 1.53 2ci6A1 ARG 30 HG3 0.01 0.02 0.04 -0.04 1.67 1.69 2ci6A1 ARG 30 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 2ci6A1 ARG 30 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.14 2ci6A1 ARG 31 H 0.01 0.14 -0.41 -0.55 8.46 7.64 2ci6A1 ARG 31 HA 0.01 0.11 0.57 -0.75 4.34 4.27 2ci6A1 ARG 31 HB2 0.01 -0.11 0.06 -0.04 1.90 1.83 2ci6A1 ARG 31 HB3 0.02 0.12 0.04 -0.04 1.80 1.94 2ci6A1 ARG 31 HG2 0.02 0.00 0.10 -0.04 1.67 1.75 2ci6A1 ARG 31 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 2ci6A1 ARG 31 HD2 0.03 -0.03 -0.09 -0.04 3.22 3.10 2ci6A1 ARG 31 HD3 0.03 0.10 -0.38 -0.04 3.22 2.93 2ci6A1 THR 32 H 0.02 0.21 -0.23 -0.55 8.28 7.73 2ci6A1 THR 32 HA 0.03 0.36 0.80 -0.75 4.39 4.83 2ci6A1 THR 32 HB 0.03 0.01 0.19 -0.04 4.32 4.51 2ci6A1 THR 32 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 2ci6A1 LYS 33 H 0.01 0.21 -0.58 -0.55 8.42 7.51 2ci6A1 LYS 33 HA 0.01 0.02 0.29 -0.75 4.32 3.89 2ci6A1 LYS 33 HB2 0.02 0.12 0.07 -0.04 1.87 2.04 2ci6A1 LYS 33 HB3 0.02 -0.08 0.20 -0.04 1.79 1.89 2ci6A1 LYS 33 HG2 0.01 -0.05 0.01 -0.04 1.46 1.39 2ci6A1 LYS 33 HG3 0.02 0.16 -0.22 -0.04 1.46 1.38 2ci6A1 LYS 33 HD2 0.03 0.02 -0.03 -0.04 1.69 1.66 2ci6A1 LYS 33 HD3 0.02 -0.09 0.00 -0.04 1.68 1.57 2ci6A1 LYS 33 HE2 0.00 -0.08 -0.01 -0.04 2.99 2.86 2ci6A1 LYS 33 HE3 0.01 0.06 -0.07 -0.04 2.99 2.94 2ci6A1 GLY 34 H 0.01 0.57 -0.36 -0.55 8.43 8.11 2ci6A1 GLY 34 HA2 0.01 -0.13 0.23 -0.51 4.01 3.62 2ci6A1 GLY 34 HA3 0.01 0.08 0.56 -0.51 4.01 4.15 2ci6A1 ASP 35 H 0.02 0.61 -0.30 -0.55 8.40 8.18 2ci6A1 ASP 35 HA 0.01 0.07 0.73 -0.75 4.63 4.69 2ci6A1 ASP 35 HB2 0.02 0.10 0.04 -0.04 2.71 2.84 2ci6A1 ASP 35 HB3 0.02 -0.07 0.02 -0.04 2.70 2.63 2ci6A1 GLU 36 H 0.02 0.13 0.15 -0.55 8.60 8.35 2ci6A1 GLU 36 HA 0.02 0.16 0.77 -0.75 4.29 4.48 2ci6A1 GLU 36 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 2ci6A1 GLU 36 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 2ci6A1 GLU 36 HG2 0.03 0.07 -0.18 -0.04 2.34 2.23 2ci6A1 GLU 36 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2ci6A1 VAL 37 H 0.04 0.23 0.16 -0.55 8.24 8.12 2ci6A1 VAL 37 HA 0.05 0.07 0.55 -0.75 4.13 4.04 2ci6A1 VAL 37 HB 0.07 0.02 0.16 -0.04 2.12 2.32 2ci6A1 VAL 37 HG13 0.11 -0.04 -0.31 -0.04 0.97 0.69 2ci6A1 VAL 37 HG23 0.06 0.07 -0.03 -0.04 0.95 1.01 2ci6A1 ASP 38 H 0.04 0.18 0.12 -0.55 8.40 8.20 2ci6A1 ASP 38 HA 0.06 0.17 0.65 -0.75 4.63 4.75 2ci6A1 ASP 38 HB2 0.03 0.17 0.12 -0.04 2.71 2.98 2ci6A1 ASP 38 HB3 0.02 -0.08 0.24 -0.04 2.70 2.84 2ci6A1 PHE 39 H 0.19 0.38 0.06 -0.55 8.34 8.42 2ci6A1 PHE 39 HA -0.01 0.07 0.25 -0.75 4.62 4.17 2ci6A1 PHE 39 HB2 -0.01 0.11 0.10 -0.04 3.15 3.31 2ci6A1 PHE 39 HB3 -0.01 -0.00 0.08 -0.04 3.06 3.09 2ci6A1 PHE 39 HD2 -0.02 0.00 -0.09 -0.04 7.28 7.13 2ci6A1 PHE 39 HE2 -0.05 0.08 -0.20 -0.04 7.38 7.17 2ci6A1 PHE 39 HZ -0.05 0.19 -0.33 -0.04 7.32 7.09 2ci6A1 ALA 40 H 0.07 0.12 -0.20 -0.55 8.40 7.84 2ci6A1 ALA 40 HA -0.14 0.12 0.42 -0.75 4.34 3.99 2ci6A1 ALA 40 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 2ci6A1 ARG 41 H -0.02 0.12 -0.14 -0.55 8.46 7.86 2ci6A1 ARG 41 HA -0.03 0.09 0.43 -0.75 4.34 4.06 2ci6A1 ARG 41 HB2 -0.01 0.03 0.11 -0.04 1.90 1.99 2ci6A1 ARG 41 HB3 -0.01 0.07 0.11 -0.04 1.80 1.94 2ci6A1 ARG 41 HG2 -0.01 -0.08 -0.13 -0.04 1.67 1.42 2ci6A1 ARG 41 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 2ci6A1 ARG 41 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 2ci6A1 ARG 41 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2ci6A1 ALA 42 H -0.08 0.54 -0.26 -0.55 8.40 8.05 2ci6A1 ALA 42 HA -0.04 -0.08 0.36 -0.75 4.34 3.82 2ci6A1 ALA 42 HB3 -0.10 0.05 -0.03 -0.04 1.41 1.29 2ci6A1 GLU 43 H -0.34 0.53 -0.15 -0.55 8.60 8.09 2ci6A1 GLU 43 HA -0.20 0.03 0.48 -0.75 4.29 3.85 2ci6A1 GLU 43 HB2 -0.24 0.12 0.16 -0.04 2.09 2.08 2ci6A1 GLU 43 HB3 -0.18 -0.03 0.06 -0.04 1.99 1.80 2ci6A1 GLU 43 HG2 -0.64 -0.05 0.02 -0.04 2.34 1.62 2ci6A1 GLU 43 HG3 -1.15 0.31 0.10 -0.04 2.34 1.55 2ci6A1 ARG 44 H -0.09 0.41 -0.17 -0.55 8.46 8.06 2ci6A1 ARG 44 HA -0.02 0.06 0.48 -0.75 4.34 4.11 2ci6A1 ARG 44 HB2 -0.02 0.05 0.16 -0.04 1.90 2.04 2ci6A1 ARG 44 HB3 -0.01 -0.02 0.04 -0.04 1.80 1.77 2ci6A1 ARG 44 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.60 2ci6A1 ARG 44 HG3 -0.04 0.14 0.02 -0.04 1.67 1.75 2ci6A1 ARG 44 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.18 2ci6A1 ARG 44 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2ci6A1 GLN 45 H -0.02 0.64 -0.05 -0.55 8.47 8.49 2ci6A1 GLN 45 HA 0.02 0.00 0.39 -0.75 4.36 4.02 2ci6A1 GLN 45 HB2 0.01 0.06 0.09 -0.04 2.15 2.26 2ci6A1 GLN 45 HB3 0.02 0.12 -0.07 -0.04 2.02 2.05 2ci6A1 GLN 45 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 2ci6A1 GLN 45 HG3 -0.00 0.41 0.07 -0.04 2.39 2.83 2ci6A1 GLN 45 HE21 0.02 -0.15 0.02 -0.04 6.97 6.81 2ci6A1 GLN 45 HE22 0.01 0.13 -0.03 -0.04 7.69 7.76 2ci6A1 HIS 46 H 0.06 0.44 -0.32 -0.55 8.41 8.04 2ci6A1 HIS 46 HA -0.07 0.06 0.47 -0.75 4.63 4.34 2ci6A1 HIS 46 HB2 -0.11 0.01 0.11 -0.04 3.26 3.24 2ci6A1 HIS 46 HB3 -0.08 0.07 0.16 -0.04 3.20 3.31 2ci6A1 HIS 46 HD2 -0.18 -0.01 0.03 -0.04 6.97 6.76 2ci6A1 HIS 46 HE1 0.01 -0.05 -0.22 -0.04 7.75 7.45 2ci6A1 GLN 47 H 0.07 0.53 -0.08 -0.55 8.47 8.43 2ci6A1 GLN 47 HA 0.02 0.02 0.42 -0.75 4.36 4.07 2ci6A1 GLN 47 HB2 0.03 0.00 0.14 -0.04 2.15 2.28 2ci6A1 GLN 47 HB3 0.01 0.08 0.24 -0.04 2.02 2.31 2ci6A1 GLN 47 HG2 0.00 0.01 -0.23 -0.04 2.40 2.14 2ci6A1 GLN 47 HG3 0.01 -0.02 0.02 -0.04 2.39 2.35 2ci6A1 GLN 47 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 2ci6A1 GLN 47 HE22 0.00 0.01 -0.02 -0.04 7.69 7.65 2ci6A1 LEU 48 H 0.02 0.58 -0.13 -0.55 8.37 8.29 2ci6A1 LEU 48 HA -0.00 0.02 0.44 -0.75 4.35 4.06 2ci6A1 LEU 48 HB2 0.03 0.08 0.14 -0.04 1.64 1.85 2ci6A1 LEU 48 HB3 0.01 -0.01 0.03 -0.04 1.64 1.62 2ci6A1 LEU 48 HG 0.00 0.11 0.07 -0.04 1.64 1.79 2ci6A1 LEU 48 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 2ci6A1 LEU 48 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 2ci6A1 TYR 49 H 0.10 0.50 -0.17 -0.55 8.29 8.17 2ci6A1 TYR 49 HA -0.06 0.00 0.39 -0.75 4.56 4.13 2ci6A1 TYR 49 HB2 -0.05 0.05 0.15 -0.04 3.06 3.17 2ci6A1 TYR 49 HB3 -0.17 0.10 0.25 -0.04 2.98 3.12 2ci6A1 TYR 49 HD2 -0.14 -0.01 -0.11 -0.04 7.15 6.86 2ci6A1 TYR 49 HE2 -0.01 0.06 -0.11 -0.04 6.85 6.75 2ci6A1 VAL 50 H -0.01 0.68 -0.13 -0.55 8.24 8.23 2ci6A1 VAL 50 HA -0.10 0.04 0.36 -0.75 4.13 3.67 2ci6A1 VAL 50 HB -0.06 0.10 0.11 -0.04 2.12 2.23 2ci6A1 VAL 50 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 2ci6A1 VAL 50 HG23 -0.24 0.04 -0.01 -0.04 0.95 0.70 2ci6A1 GLY 51 H -0.04 0.49 -0.26 -0.55 8.43 8.09 2ci6A1 GLY 51 HA2 -0.04 -0.07 0.40 -0.51 4.01 3.78 2ci6A1 GLY 51 HA3 -0.03 0.06 0.33 -0.51 4.01 3.86 2ci6A1 VAL 52 H -0.08 0.53 -0.25 -0.55 8.24 7.89 2ci6A1 VAL 52 HA -0.07 -0.02 0.44 -0.75 4.13 3.72 2ci6A1 VAL 52 HB -0.17 0.17 0.12 -0.04 2.12 2.20 2ci6A1 VAL 52 HG13 -0.11 -0.00 -0.20 -0.04 0.97 0.62 2ci6A1 VAL 52 HG23 -0.06 0.05 0.00 -0.04 0.95 0.90 2ci6A1 LEU 53 H -0.18 0.38 -0.15 -0.55 8.37 7.87 2ci6A1 LEU 53 HA -0.14 0.07 0.36 -0.75 4.35 3.88 2ci6A1 LEU 53 HB2 -0.17 0.06 0.03 -0.04 1.64 1.52 2ci6A1 LEU 53 HB3 -0.14 -0.02 -0.12 -0.04 1.64 1.32 2ci6A1 LEU 53 HG -0.40 0.04 -0.02 -0.04 1.64 1.21 2ci6A1 LEU 53 HD13 -0.49 -0.02 -0.16 -0.04 0.93 0.22 2ci6A1 LEU 53 HD23 -0.21 -0.00 -0.13 -0.04 0.89 0.50 2ci6A1 GLY 54 H -0.09 0.56 -0.16 -0.55 8.43 8.19 2ci6A1 GLY 54 HA2 -0.07 0.35 0.51 -0.51 4.01 4.29 2ci6A1 GLY 54 HA3 -0.06 -0.05 0.30 -0.51 4.01 3.69 2ci6A1 SER 55 H -0.05 0.15 0.14 -0.55 8.46 8.15 2ci6A1 SER 55 HA -0.04 0.08 0.41 -0.75 4.49 4.18 2ci6A1 SER 55 HB2 -0.04 0.06 0.17 -0.04 3.95 4.09 2ci6A1 SER 55 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 2ci6A1 LYS 56 H -0.05 0.45 0.06 -0.55 8.42 8.32 2ci6A1 LYS 56 HA -0.04 0.02 0.42 -0.75 4.32 3.96 2ci6A1 LYS 56 HB2 -0.05 -0.10 0.10 -0.04 1.87 1.78 2ci6A1 LYS 56 HB3 -0.06 0.26 0.25 -0.04 1.79 2.20 2ci6A1 LYS 56 HG2 -0.05 0.06 -0.18 -0.04 1.46 1.25 2ci6A1 LYS 56 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.36 2ci6A1 LYS 56 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.53 2ci6A1 LYS 56 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2ci6A1 LYS 56 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 2ci6A1 LYS 56 HE3 -0.03 0.05 -0.08 -0.04 2.99 2.89 2ci6A1 LEU 57 H -0.07 0.39 -0.25 -0.55 8.37 7.89 2ci6A1 LEU 57 HA -0.07 0.11 0.68 -0.75 4.35 4.32 2ci6A1 LEU 57 HB2 -0.10 0.11 0.08 -0.04 1.64 1.70 2ci6A1 LEU 57 HB3 -0.09 -0.07 0.05 -0.04 1.64 1.49 2ci6A1 LEU 57 HG -0.09 0.19 -0.10 -0.04 1.64 1.60 2ci6A1 LEU 57 HD13 -0.12 -0.04 -0.16 -0.04 0.93 0.58 2ci6A1 LEU 57 HD23 -0.07 -0.00 -0.18 -0.04 0.89 0.59 2ci6A1 GLY 58 H -0.06 0.26 -0.49 -0.55 8.43 7.59 2ci6A1 GLY 58 HA2 -0.06 0.03 0.31 -0.51 4.01 3.77 2ci6A1 GLY 58 HA3 -0.06 -0.03 0.44 -0.51 4.01 3.85 2ci6A1 LEU 59 H -0.08 0.41 -0.06 -0.55 8.37 8.09 2ci6A1 LEU 59 HA -0.11 0.17 0.49 -0.75 4.35 4.15 2ci6A1 LEU 59 HB2 -0.08 -0.00 -0.21 -0.04 1.64 1.30 2ci6A1 LEU 59 HB3 -0.08 -0.09 -0.34 -0.04 1.64 1.09 2ci6A1 LEU 59 HG -0.09 0.05 -0.16 -0.04 1.64 1.41 2ci6A1 LEU 59 HD13 -0.09 -0.04 -0.20 -0.04 0.93 0.55 2ci6A1 LEU 59 HD23 -0.07 -0.03 -0.35 -0.04 0.89 0.41 2ci6A1 GLN 60 H -0.26 0.69 0.39 -0.55 8.47 8.75 2ci6A1 GLN 60 HA -0.12 0.04 0.66 -0.75 4.36 4.18 2ci6A1 GLN 60 HB2 -0.82 0.06 0.28 -0.04 2.15 1.62 2ci6A1 GLN 60 HB3 -0.21 -0.05 0.01 -0.04 2.02 1.73 2ci6A1 GLN 60 HG2 -0.15 -0.01 0.04 -0.04 2.40 2.23 2ci6A1 GLN 60 HG3 -0.31 0.12 0.11 -0.04 2.39 2.27 2ci6A1 GLN 60 HE21 -0.00 -0.04 -0.00 -0.04 6.97 6.89 2ci6A1 GLN 60 HE22 -0.06 -0.01 0.01 -0.04 7.69 7.59 2ci6A1 VAL 61 H -0.05 0.15 0.15 -0.55 8.24 7.94 2ci6A1 VAL 61 HA -0.00 0.26 0.83 -0.75 4.13 4.46 2ci6A1 VAL 61 HB -0.01 -0.06 0.04 -0.04 2.12 2.05 2ci6A1 VAL 61 HG13 0.01 -0.03 -0.28 -0.04 0.97 0.63 2ci6A1 VAL 61 HG23 -0.04 0.05 -0.15 -0.04 0.95 0.77 2ci6A1 VAL 62 H 0.03 0.75 0.36 -0.55 8.24 8.83 2ci6A1 VAL 62 HA 0.03 0.12 0.80 -0.75 4.13 4.33 2ci6A1 VAL 62 HB 0.05 -0.03 0.23 -0.04 2.12 2.32 2ci6A1 VAL 62 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 2ci6A1 VAL 62 HG23 0.08 0.03 -0.15 -0.04 0.95 0.87 2ci6A1 GLN 63 H 0.03 0.20 0.03 -0.55 8.47 8.18 2ci6A1 GLN 63 HA 0.05 0.20 0.84 -0.75 4.36 4.70 2ci6A1 GLN 63 HB2 0.03 -0.02 0.08 -0.04 2.15 2.21 2ci6A1 GLN 63 HB3 0.06 -0.02 -0.09 -0.04 2.02 1.92 2ci6A1 GLN 63 HG2 0.04 0.02 -0.29 -0.04 2.40 2.13 2ci6A1 GLN 63 HG3 0.02 0.06 -0.14 -0.04 2.39 2.29 2ci6A1 GLN 63 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 2ci6A1 GLN 63 HE22 0.01 0.04 -0.06 -0.04 7.69 7.65 2ci6A1 LEU 64 H 0.04 0.76 0.40 -0.55 8.37 9.03 2ci6A1 LEU 64 HA 0.02 0.13 0.66 -0.75 4.35 4.41 2ci6A1 LEU 64 HB2 0.02 -0.04 0.15 -0.04 1.64 1.73 2ci6A1 LEU 64 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 2ci6A1 LEU 64 HG 0.03 0.14 0.01 -0.04 1.64 1.78 2ci6A1 LEU 64 HD13 0.02 -0.03 -0.15 -0.04 0.93 0.73 2ci6A1 LEU 64 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 2ci6A1 PRO 65 HA 0.00 -0.01 0.47 -0.51 4.44 4.40 2ci6A1 PRO 65 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 2ci6A1 PRO 65 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 2ci6A1 PRO 65 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 2ci6A1 PRO 65 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 2ci6A1 PRO 65 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2ci6A1 PRO 65 HD3 0.01 0.24 0.29 -0.04 3.65 4.15 2ci6A1 ALA 66 H -0.01 0.05 0.09 -0.55 8.40 7.99 2ci6A1 ALA 66 HA -0.03 0.24 0.39 -0.75 4.34 4.18 2ci6A1 ALA 66 HB3 -0.01 -0.06 -0.33 -0.04 1.41 0.97 2ci6A1 ASP 67 H -0.03 0.28 0.04 -0.55 8.40 8.14 2ci6A1 ASP 67 HA -0.01 0.17 0.83 -0.75 4.63 4.86 2ci6A1 ASP 67 HB2 -0.01 0.17 -0.08 -0.04 2.71 2.75 2ci6A1 ASP 67 HB3 -0.02 -0.01 0.16 -0.04 2.70 2.79 2ci6A1 GLU 68 H -0.02 0.26 0.04 -0.55 8.60 8.33 2ci6A1 GLU 68 HA -0.04 -0.06 0.29 -0.75 4.29 3.72 2ci6A1 GLU 68 HB2 -0.03 0.06 0.09 -0.04 2.09 2.17 2ci6A1 GLU 68 HB3 -0.04 0.06 0.03 -0.04 1.99 1.99 2ci6A1 GLU 68 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 2ci6A1 GLU 68 HG3 -0.04 0.10 0.03 -0.04 2.34 2.39 2ci6A1 SER 69 H -0.02 0.06 -0.35 -0.55 8.46 7.60 2ci6A1 SER 69 HA -0.02 0.12 0.47 -0.75 4.49 4.31 2ci6A1 SER 69 HB2 -0.01 0.05 0.10 -0.04 3.95 4.04 2ci6A1 SER 69 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 2ci6A1 LEU 70 H -0.02 0.51 -0.45 -0.55 8.37 7.87 2ci6A1 LEU 70 HA -0.00 0.27 0.92 -0.75 4.35 4.78 2ci6A1 LEU 70 HB2 -0.02 0.02 0.23 -0.04 1.64 1.83 2ci6A1 LEU 70 HB3 -0.00 -0.05 0.11 -0.04 1.64 1.66 2ci6A1 LEU 70 HG -0.01 -0.14 -0.25 -0.04 1.64 1.20 2ci6A1 LEU 70 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 2ci6A1 LEU 70 HD23 0.00 0.06 -0.06 -0.04 0.89 0.85 2ci6A1 PRO 71 HA -0.03 -0.04 0.23 -0.51 4.44 4.08 2ci6A1 PRO 71 HB2 0.02 0.03 -0.09 -0.04 2.28 2.19 2ci6A1 PRO 71 HB3 -0.01 0.10 -0.22 -0.04 2.02 1.85 2ci6A1 PRO 71 HG2 -0.00 0.05 -0.02 -0.04 2.03 2.01 2ci6A1 PRO 71 HG3 -0.02 0.05 -0.07 -0.04 2.03 1.94 2ci6A1 PRO 71 HD2 0.00 0.08 0.09 -0.04 3.68 3.82 2ci6A1 PRO 71 HD3 -0.01 0.37 -0.51 -0.04 3.65 3.46 2ci6A1 ASP 72 H 0.01 0.09 -0.54 -0.55 8.40 7.41 2ci6A1 ASP 72 HA -0.07 0.23 0.90 -0.75 4.63 4.94 2ci6A1 ASP 72 HB2 0.09 -0.00 -0.05 -0.04 2.71 2.71 2ci6A1 ASP 72 HB3 0.27 0.00 0.12 -0.04 2.70 3.05 2ci6A1 CYS 73 H -0.06 0.63 -0.10 -0.55 8.50 8.43 2ci6A1 CYS 73 HA -0.02 0.03 0.20 -0.75 4.58 4.04 2ci6A1 CYS 73 HB2 -0.03 0.02 0.09 -0.04 2.97 3.01 2ci6A1 CYS 73 HB3 -0.03 -0.05 0.18 -0.04 2.97 3.04 2ci6A1 VAL 74 H -0.33 0.02 -0.65 -0.55 8.24 6.73 2ci6A1 VAL 74 HA -0.17 0.19 0.35 -0.75 4.13 3.74 2ci6A1 VAL 74 HB -0.35 -0.02 -0.08 -0.04 2.12 1.62 2ci6A1 VAL 74 HG13 -1.24 -0.02 -0.09 -0.04 0.97 -0.42 2ci6A1 VAL 74 HG23 -0.27 0.04 -0.04 -0.04 0.95 0.63 2ci6A1 PHE 75 H -0.39 0.43 -0.18 -0.55 8.34 7.65 2ci6A1 PHE 75 HA 0.03 0.26 0.53 -0.75 4.62 4.68 2ci6A1 PHE 75 HB2 0.04 0.02 0.21 -0.04 3.15 3.37 2ci6A1 PHE 75 HB3 0.04 -0.09 0.14 -0.04 3.06 3.10 2ci6A1 PHE 75 HD2 0.02 0.03 -0.14 -0.04 7.28 7.14 2ci6A1 PHE 75 HE2 0.00 0.03 -0.06 -0.04 7.38 7.31 2ci6A1 PHE 75 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 2ci6A1 VAL 76 H 0.10 0.52 -0.03 -0.55 8.24 8.27 2ci6A1 VAL 76 HA 0.07 -0.01 0.25 -0.75 4.13 3.67 2ci6A1 VAL 76 HB 0.06 -0.04 -0.12 -0.04 2.12 1.98 2ci6A1 VAL 76 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 2ci6A1 VAL 76 HG23 0.10 0.08 -0.24 -0.04 0.95 0.84 2ci6A1 GLU 77 H 0.12 0.48 -0.27 -0.55 8.60 8.39 2ci6A1 GLU 77 HA 0.05 0.16 0.34 -0.75 4.29 4.09 2ci6A1 GLU 77 HB2 0.08 0.37 0.13 -0.04 2.09 2.62 2ci6A1 GLU 77 HB3 0.06 -0.17 0.04 -0.04 1.99 1.88 2ci6A1 GLU 77 HG2 -0.01 -0.25 -0.51 -0.04 2.34 1.53 2ci6A1 GLU 77 HG3 0.03 0.10 0.06 -0.04 2.34 2.49 2ci6A1 ASP 78 H 0.08 0.41 -0.24 -0.55 8.40 8.11 2ci6A1 ASP 78 HA -0.02 -0.31 0.56 -0.75 4.63 4.11 2ci6A1 ASP 78 HB2 0.09 0.27 0.11 -0.04 2.71 3.14 2ci6A1 ASP 78 HB3 0.05 -0.08 0.10 -0.04 2.70 2.72 2ci6A1 VAL 79 H 0.05 0.41 -0.27 -0.55 8.24 7.87 2ci6A1 VAL 79 HA 0.03 0.12 0.71 -0.75 4.13 4.23 2ci6A1 VAL 79 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 2ci6A1 VAL 79 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.80 2ci6A1 VAL 79 HG23 0.04 0.05 -0.08 -0.04 0.95 0.91 2ci6A1 ALA 80 H 0.03 0.41 -0.18 -0.55 8.40 8.11 2ci6A1 ALA 80 HA 0.02 0.28 0.78 -0.75 4.34 4.67 2ci6A1 ALA 80 HB3 0.03 0.00 -0.18 -0.04 1.41 1.22 2ci6A1 VAL 81 H 0.05 0.54 0.21 -0.55 8.24 8.49 2ci6A1 VAL 81 HA 0.02 0.18 0.90 -0.75 4.13 4.49 2ci6A1 VAL 81 HB 0.10 -0.04 0.12 -0.04 2.12 2.27 2ci6A1 VAL 81 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.74 2ci6A1 VAL 81 HG23 0.03 -0.00 -0.13 -0.04 0.95 0.81 2ci6A1 VAL 82 H -0.02 0.21 0.12 -0.55 8.24 8.01 2ci6A1 VAL 82 HA 0.04 0.27 1.13 -0.75 4.13 4.81 2ci6A1 VAL 82 HB -0.02 0.09 0.10 -0.04 2.12 2.24 2ci6A1 VAL 82 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.66 2ci6A1 VAL 82 HG23 0.01 -0.03 -0.23 -0.04 0.95 0.67 2ci6A1 CYS 83 H -0.04 0.74 0.17 -0.55 8.50 8.83 2ci6A1 CYS 83 HA -0.39 0.11 0.76 -0.75 4.58 4.30 2ci6A1 CYS 83 HB2 -1.04 0.00 -0.18 -0.04 2.97 1.72 2ci6A1 CYS 83 HB3 -0.79 -0.00 0.06 -0.04 2.97 2.20 2ci6A1 GLU 84 H -0.06 0.16 0.10 -0.55 8.60 8.26 2ci6A1 GLU 84 HA 0.03 0.11 0.39 -0.75 4.29 4.07 2ci6A1 GLU 84 HB2 0.08 0.25 0.08 -0.04 2.09 2.46 2ci6A1 GLU 84 HB3 0.07 -0.10 0.30 -0.04 1.99 2.23 2ci6A1 GLU 84 HG2 0.11 0.06 0.06 -0.04 2.34 2.53 2ci6A1 GLU 84 HG3 0.11 -0.05 -0.10 -0.04 2.34 2.26 2ci6A1 GLU 85 H 0.06 0.10 0.25 -0.55 8.60 8.47 2ci6A1 GLU 85 HA 0.01 0.26 0.77 -0.75 4.29 4.58 2ci6A1 GLU 85 HB2 0.04 -0.04 0.15 -0.04 2.09 2.19 2ci6A1 GLU 85 HB3 0.02 -0.02 0.26 -0.04 1.99 2.21 2ci6A1 GLU 85 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 2ci6A1 GLU 85 HG3 0.01 0.14 0.02 -0.04 2.34 2.46 2ci6A1 THR 86 H 0.09 0.45 -0.15 -0.55 8.28 8.12 2ci6A1 THR 86 HA 0.04 0.25 1.10 -0.75 4.39 5.03 2ci6A1 THR 86 HB 0.28 0.06 0.12 -0.04 4.32 4.74 2ci6A1 THR 86 HG23 -0.05 0.01 -0.24 -0.04 1.22 0.90 2ci6A1 ALA 87 H 0.03 0.92 0.29 -0.55 8.40 9.09 2ci6A1 ALA 87 HA 0.10 0.20 0.99 -0.75 4.34 4.87 2ci6A1 ALA 87 HB3 0.02 -0.00 -0.15 -0.04 1.41 1.23 2ci6A1 LEU 88 H 0.13 0.69 0.24 -0.55 8.37 8.88 2ci6A1 LEU 88 HA -0.05 0.23 0.90 -0.75 4.35 4.68 2ci6A1 LEU 88 HB2 -0.14 0.02 -0.02 -0.04 1.64 1.46 2ci6A1 LEU 88 HB3 0.11 0.01 0.19 -0.04 1.64 1.91 2ci6A1 LEU 88 HG -0.02 -0.03 -0.55 -0.04 1.64 1.00 2ci6A1 LEU 88 HD13 -0.11 0.03 -0.23 -0.04 0.93 0.57 2ci6A1 LEU 88 HD23 -0.03 -0.02 -0.15 -0.04 0.89 0.65 2ci6A1 ILE 89 H -0.02 0.78 0.36 -0.55 8.25 8.82 2ci6A1 ILE 89 HA 0.01 0.19 0.74 -0.75 4.18 4.36 2ci6A1 ILE 89 HB -0.01 -0.16 0.25 -0.04 1.89 1.93 2ci6A1 ILE 89 HG12 -0.01 0.08 -0.01 -0.04 1.49 1.51 2ci6A1 ILE 89 HG13 -0.01 -0.06 -0.03 -0.04 1.21 1.07 2ci6A1 ILE 89 HG23 0.00 0.04 0.05 -0.04 0.93 0.98 2ci6A1 ILE 89 HD13 0.01 0.00 -0.14 -0.04 0.88 0.70 2ci6A1 THR 90 H 0.01 0.43 0.07 -0.55 8.28 8.24 2ci6A1 THR 90 HA -0.01 0.03 0.43 -0.75 4.39 4.09 2ci6A1 THR 90 HB 0.01 0.03 0.02 -0.04 4.32 4.33 2ci6A1 THR 90 HG23 0.01 -0.00 -0.26 -0.04 1.22 0.92 2ci6A1 ARG 91 H 0.00 0.11 0.02 -0.55 8.46 8.04 2ci6A1 ARG 91 HA 0.01 0.18 0.82 -0.75 4.34 4.59 2ci6A1 ARG 91 HB2 -0.00 0.15 -0.02 -0.04 1.90 1.99 2ci6A1 ARG 91 HB3 0.00 -0.10 0.12 -0.04 1.80 1.78 2ci6A1 ARG 91 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 2ci6A1 ARG 91 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 2ci6A1 ARG 91 HD2 -0.00 0.08 -0.15 -0.04 3.22 3.11 2ci6A1 ARG 91 HD3 0.00 0.19 -0.14 -0.04 3.22 3.22 2ci6A1 PRO 92 HA 0.04 0.02 0.30 -0.51 4.44 4.29 2ci6A1 PRO 92 HB2 0.04 0.05 -0.16 -0.04 2.28 2.17 2ci6A1 PRO 92 HB3 0.05 -0.09 -0.03 -0.04 2.02 1.92 2ci6A1 PRO 92 HG2 0.03 0.07 -0.22 -0.04 2.03 1.88 2ci6A1 PRO 92 HG3 0.03 0.08 -0.13 -0.04 2.03 1.97 2ci6A1 PRO 92 HD2 0.02 0.07 0.10 -0.04 3.68 3.83 2ci6A1 PRO 92 HD3 0.02 0.36 -0.34 -0.04 3.65 3.65 2ci6A1 GLY 93 H 0.06 0.02 0.09 -0.55 8.43 8.06 2ci6A1 GLY 93 HA2 0.03 0.12 0.44 -0.51 4.01 4.09 2ci6A1 GLY 93 HA3 0.05 -0.05 0.44 -0.51 4.01 3.94 2ci6A1 ALA 94 H 0.05 -0.01 -0.18 -0.55 8.40 7.71 2ci6A1 ALA 94 HA 0.03 0.24 0.70 -0.75 4.34 4.55 2ci6A1 ALA 94 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 2ci6A1 PRO 95 HA 0.02 0.14 0.39 -0.51 4.44 4.48 2ci6A1 PRO 95 HB2 0.01 -0.02 0.06 -0.04 2.28 2.28 2ci6A1 PRO 95 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2ci6A1 PRO 95 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2ci6A1 PRO 95 HG3 0.01 0.15 0.09 -0.04 2.03 2.25 2ci6A1 PRO 95 HD2 0.02 0.01 0.24 -0.04 3.68 3.90 2ci6A1 PRO 95 HD3 0.02 0.44 0.41 -0.04 3.65 4.48 2ci6A1 SER 96 H 0.02 0.12 -0.26 -0.55 8.46 7.80 2ci6A1 SER 96 HA 0.01 0.11 0.40 -0.75 4.49 4.25 2ci6A1 SER 96 HB2 0.02 0.05 0.11 -0.04 3.95 4.09 2ci6A1 SER 96 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 2ci6A1 ARG 97 H 0.03 0.51 -0.51 -0.55 8.46 7.93 2ci6A1 ARG 97 HA 0.03 0.16 0.91 -0.75 4.34 4.68 2ci6A1 ARG 97 HB2 0.05 0.12 -0.02 -0.04 1.90 2.01 2ci6A1 ARG 97 HB3 0.05 -0.01 0.04 -0.04 1.80 1.84 2ci6A1 ARG 97 HG2 0.05 -0.03 -0.18 -0.04 1.67 1.47 2ci6A1 ARG 97 HG3 0.05 -0.06 -0.15 -0.04 1.67 1.47 2ci6A1 ARG 97 HD2 0.11 0.02 -0.05 -0.04 3.22 3.25 2ci6A1 ARG 97 HD3 0.09 -0.05 -0.03 -0.04 3.22 3.19 2ci6A1 ARG 98 H 0.02 0.41 -0.10 -0.55 8.46 8.23 2ci6A1 ARG 98 HA 0.02 0.10 0.36 -0.75 4.34 4.06 2ci6A1 ARG 98 HB2 0.01 0.01 0.08 -0.04 1.90 1.96 2ci6A1 ARG 98 HB3 0.01 0.02 0.07 -0.04 1.80 1.86 2ci6A1 ARG 98 HG2 0.02 -0.05 0.10 -0.04 1.67 1.70 2ci6A1 ARG 98 HG3 0.01 -0.02 0.11 -0.04 1.67 1.73 2ci6A1 ARG 98 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 2ci6A1 ARG 98 HD3 0.01 -0.05 0.01 -0.04 3.22 3.16 2ci6A1 LYS 99 H 0.01 0.15 -0.44 -0.55 8.42 7.58 2ci6A1 LYS 99 HA 0.01 0.11 0.46 -0.75 4.32 4.13 2ci6A1 LYS 99 HB2 0.01 0.06 -0.02 -0.04 1.87 1.87 2ci6A1 LYS 99 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.72 2ci6A1 LYS 99 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 2ci6A1 LYS 99 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 2ci6A1 LYS 99 HD2 0.00 0.02 -0.04 -0.04 1.69 1.64 2ci6A1 LYS 99 HD3 0.01 -0.12 -0.14 -0.04 1.68 1.39 2ci6A1 LYS 99 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2ci6A1 LYS 99 HE3 0.01 0.14 0.02 -0.04 2.99 3.12 2ci6A1 GLU 100 H 0.02 0.52 -0.25 -0.55 8.60 8.34 2ci6A1 GLU 100 HA 0.01 -0.01 0.37 -0.75 4.29 3.91 2ci6A1 GLU 100 HB2 0.03 0.18 0.04 -0.04 2.09 2.29 2ci6A1 GLU 100 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 2ci6A1 GLU 100 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 2ci6A1 GLU 100 HG3 0.02 -0.05 0.06 -0.04 2.34 2.31 2ci6A1 ALA 101 H 0.01 0.36 -0.49 -0.55 8.40 7.74 2ci6A1 ALA 101 HA 0.01 0.05 0.39 -0.75 4.34 4.03 2ci6A1 ALA 101 HB3 0.01 0.05 0.10 -0.04 1.41 1.52 2ci6A1 ASP 102 H 0.01 0.40 -0.25 -0.55 8.40 8.01 2ci6A1 ASP 102 HA 0.00 0.04 0.35 -0.75 4.63 4.28 2ci6A1 ASP 102 HB2 0.00 -0.00 0.15 -0.04 2.71 2.82 2ci6A1 ASP 102 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 2ci6A1 MET 103 H 0.01 0.20 -0.08 -0.55 8.47 8.04 2ci6A1 MET 103 HA 0.01 0.03 0.38 -0.75 4.52 4.18 2ci6A1 MET 103 HB2 0.00 -0.04 0.10 -0.04 2.15 2.18 2ci6A1 MET 103 HB3 0.01 0.09 0.08 -0.04 2.03 2.17 2ci6A1 MET 103 HG2 0.01 0.05 -0.02 -0.04 2.63 2.62 2ci6A1 MET 103 HG3 0.01 -0.01 -0.09 -0.04 2.56 2.43 2ci6A1 MET 103 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 2ci6A1 MET 104 H 0.01 0.40 -0.17 -0.55 8.47 8.16 2ci6A1 MET 104 HA 0.02 0.01 0.34 -0.75 4.52 4.14 2ci6A1 MET 104 HB2 0.02 0.01 0.03 -0.04 2.15 2.18 2ci6A1 MET 104 HB3 0.01 0.07 0.09 -0.04 2.03 2.16 2ci6A1 MET 104 HG2 0.02 0.02 -0.23 -0.04 2.63 2.40 2ci6A1 MET 104 HG3 0.02 0.00 -0.33 -0.04 2.56 2.21 2ci6A1 MET 104 HE3 0.04 0.00 -0.11 -0.04 2.10 1.99 2ci6A1 LYS 105 H 0.01 0.75 -0.08 -0.55 8.42 8.54 2ci6A1 LYS 105 HA 0.00 -0.00 0.33 -0.75 4.32 3.89 2ci6A1 LYS 105 HB2 0.00 0.07 0.12 -0.04 1.87 2.01 2ci6A1 LYS 105 HB3 0.00 0.08 0.12 -0.04 1.79 1.95 2ci6A1 LYS 105 HG2 -0.00 -0.02 -0.17 -0.04 1.46 1.22 2ci6A1 LYS 105 HG3 -0.00 -0.03 -0.00 -0.04 1.46 1.38 2ci6A1 LYS 105 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 2ci6A1 LYS 105 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 2ci6A1 LYS 105 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.85 2ci6A1 LYS 105 HE3 -0.00 0.05 -0.04 -0.04 2.99 2.96 2ci6A1 GLU 106 H 0.00 0.48 -0.23 -0.55 8.60 8.31 2ci6A1 GLU 106 HA 0.00 -0.01 0.37 -0.75 4.29 3.90 2ci6A1 GLU 106 HB2 0.00 0.03 0.12 -0.04 2.09 2.21 2ci6A1 GLU 106 HB3 0.01 0.15 0.16 -0.04 1.99 2.26 2ci6A1 GLU 106 HG2 0.00 0.00 -0.15 -0.04 2.34 2.16 2ci6A1 GLU 106 HG3 0.00 -0.04 0.03 -0.04 2.34 2.30 2ci6A1 ALA 107 H 0.01 0.53 -0.11 -0.55 8.40 8.29 2ci6A1 ALA 107 HA 0.01 0.00 0.41 -0.75 4.34 4.01 2ci6A1 ALA 107 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 2ci6A1 LEU 108 H 0.01 0.64 -0.11 -0.55 8.37 8.36 2ci6A1 LEU 108 HA -0.01 0.04 0.34 -0.75 4.35 3.96 2ci6A1 LEU 108 HB2 0.00 0.07 0.01 -0.04 1.64 1.69 2ci6A1 LEU 108 HB3 -0.00 -0.02 -0.11 -0.04 1.64 1.47 2ci6A1 LEU 108 HG 0.01 0.21 -0.04 -0.04 1.64 1.77 2ci6A1 LEU 108 HD13 0.01 -0.03 -0.22 -0.04 0.93 0.66 2ci6A1 LEU 108 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.68 2ci6A1 GLU 109 H -0.00 0.54 -0.24 -0.55 8.60 8.35 2ci6A1 GLU 109 HA -0.01 0.08 0.52 -0.75 4.29 4.13 2ci6A1 GLU 109 HB2 -0.00 0.12 0.16 -0.04 2.09 2.32 2ci6A1 GLU 109 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 2ci6A1 GLU 109 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 2ci6A1 GLU 109 HG3 -0.00 0.19 0.04 -0.04 2.34 2.53 2ci6A1 LYS 110 H -0.00 0.45 -0.17 -0.55 8.42 8.14 2ci6A1 LYS 110 HA -0.00 -0.01 0.41 -0.75 4.32 3.96 2ci6A1 LYS 110 HB2 0.00 0.01 0.14 -0.04 1.87 1.99 2ci6A1 LYS 110 HB3 0.00 0.19 0.14 -0.04 1.79 2.08 2ci6A1 LYS 110 HG2 0.00 0.02 -0.06 -0.04 1.46 1.38 2ci6A1 LYS 110 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 2ci6A1 LYS 110 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 2ci6A1 LYS 110 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2ci6A1 LYS 110 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2ci6A1 LYS 110 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 2ci6A1 LEU 111 H -0.02 0.27 -0.57 -0.55 8.37 7.51 2ci6A1 LEU 111 HA -0.06 0.06 0.50 -0.75 4.35 4.09 2ci6A1 LEU 111 HB2 -0.05 0.11 -0.00 -0.04 1.64 1.66 2ci6A1 LEU 111 HB3 -0.12 -0.04 0.04 -0.04 1.64 1.47 2ci6A1 LEU 111 HG -0.02 0.16 -0.06 -0.04 1.64 1.68 2ci6A1 LEU 111 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.66 2ci6A1 LEU 111 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.65 2ci6A1 GLN 112 H -0.02 0.44 -0.78 -0.55 8.47 7.56 2ci6A1 GLN 112 HA -0.01 0.05 0.33 -0.75 4.36 3.97 2ci6A1 GLN 112 HB2 -0.03 0.15 -0.09 -0.04 2.15 2.14 2ci6A1 GLN 112 HB3 -0.01 -0.10 0.17 -0.04 2.02 2.03 2ci6A1 GLN 112 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.33 2ci6A1 GLN 112 HG3 -0.02 0.15 -0.19 -0.04 2.39 2.29 2ci6A1 GLN 112 HE21 -0.00 -0.07 -0.00 -0.04 6.97 6.85 2ci6A1 GLN 112 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 2ci6A1 LEU 113 H -0.02 0.27 -0.00 -0.55 8.37 8.07 2ci6A1 LEU 113 HA -0.01 0.20 0.93 -0.75 4.35 4.72 2ci6A1 LEU 113 HB2 -0.01 -0.04 -0.13 -0.04 1.64 1.42 2ci6A1 LEU 113 HB3 0.00 0.05 -0.15 -0.04 1.64 1.49 2ci6A1 LEU 113 HG -0.04 0.07 -0.42 -0.04 1.64 1.20 2ci6A1 LEU 113 HD13 -0.02 -0.04 -0.18 -0.04 0.93 0.64 2ci6A1 LEU 113 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 2ci6A1 ASN 114 H 0.01 0.63 0.33 -0.55 8.53 8.95 2ci6A1 ASN 114 HA -0.01 -0.01 0.51 -0.75 4.76 4.50 2ci6A1 ASN 114 HB2 0.01 -0.05 0.19 -0.04 2.88 2.99 2ci6A1 ASN 114 HB3 -0.01 -0.01 0.02 -0.04 2.79 2.75 2ci6A1 ASN 114 HD21 0.01 -0.02 0.01 -0.04 7.03 7.00 2ci6A1 ASN 114 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 2ci6A1 ILE 115 H -0.01 0.11 0.25 -0.55 8.25 8.05 2ci6A1 ILE 115 HA -0.01 0.29 0.98 -0.75 4.18 4.68 2ci6A1 ILE 115 HB -0.01 -0.06 0.12 -0.04 1.89 1.89 2ci6A1 ILE 115 HG12 -0.01 0.26 -0.05 -0.04 1.49 1.65 2ci6A1 ILE 115 HG13 -0.01 -0.05 -0.04 -0.04 1.21 1.07 2ci6A1 ILE 115 HG23 -0.01 -0.03 -0.18 -0.04 0.93 0.66 2ci6A1 ILE 115 HD13 -0.00 -0.01 -0.27 -0.04 0.88 0.56 2ci6A1 VAL 116 H -0.04 0.69 0.39 -0.55 8.24 8.73 2ci6A1 VAL 116 HA -0.06 0.11 0.87 -0.75 4.13 4.30 2ci6A1 VAL 116 HB -0.14 -0.02 0.07 -0.04 2.12 2.00 2ci6A1 VAL 116 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.68 2ci6A1 VAL 116 HG23 -0.12 0.02 -0.22 -0.04 0.95 0.59 2ci6A1 GLU 117 H -0.04 0.17 0.13 -0.55 8.60 8.31 2ci6A1 GLU 117 HA -0.03 0.26 1.07 -0.75 4.29 4.84 2ci6A1 GLU 117 HB2 -0.02 -0.05 0.04 -0.04 2.09 2.01 2ci6A1 GLU 117 HB3 -0.02 0.07 -0.10 -0.04 1.99 1.90 2ci6A1 GLU 117 HG2 -0.01 0.06 -0.11 -0.04 2.34 2.24 2ci6A1 GLU 117 HG3 -0.02 -0.05 -0.22 -0.04 2.34 2.01 2ci6A1 MET 118 H -0.02 0.71 0.17 -0.55 8.47 8.78 2ci6A1 MET 118 HA -0.03 -0.02 0.57 -0.75 4.52 4.28 2ci6A1 MET 118 HB2 -0.03 0.08 0.01 -0.04 2.15 2.16 2ci6A1 MET 118 HB3 -0.01 0.03 0.02 -0.04 2.03 2.03 2ci6A1 MET 118 HG2 -0.01 0.06 -0.22 -0.04 2.63 2.42 2ci6A1 MET 118 HG3 -0.03 -0.05 -0.08 -0.04 2.56 2.37 2ci6A1 MET 118 HE3 -0.03 0.03 -0.11 -0.04 2.10 1.95 2ci6A1 LYS 119 H -0.02 0.15 0.17 -0.55 8.42 8.17 2ci6A1 LYS 119 HA -0.01 0.24 0.73 -0.75 4.32 4.53 2ci6A1 LYS 119 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.79 2ci6A1 LYS 119 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 2ci6A1 LYS 119 HG2 -0.02 0.11 -0.26 -0.04 1.46 1.25 2ci6A1 LYS 119 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 2ci6A1 LYS 119 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.56 2ci6A1 LYS 119 HD3 -0.01 0.09 -0.25 -0.04 1.68 1.47 2ci6A1 LYS 119 HE2 -0.01 -0.02 -0.14 -0.04 2.99 2.78 2ci6A1 LYS 119 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2ci6A1 ASP 120 H -0.02 0.02 0.03 -0.55 8.40 7.89 2ci6A1 ASP 120 HA -0.01 0.00 0.40 -0.75 4.63 4.27 2ci6A1 ASP 120 HB2 -0.02 0.06 0.12 -0.04 2.71 2.83 2ci6A1 ASP 120 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.71 2ci6A1 GLU 121 H -0.00 0.12 0.25 -0.55 8.60 8.42 2ci6A1 GLU 121 HA 0.00 0.18 0.38 -0.75 4.29 4.09 2ci6A1 GLU 121 HB2 -0.00 -0.07 0.06 -0.04 2.09 2.04 2ci6A1 GLU 121 HB3 0.00 0.01 0.10 -0.04 1.99 2.06 2ci6A1 GLU 121 HG2 -0.00 -0.02 0.16 -0.04 2.34 2.43 2ci6A1 GLU 121 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.34 2ci6A1 ASN 122 H -0.00 -0.05 -0.48 -0.55 8.53 7.45 2ci6A1 ASN 122 HA 0.00 0.22 0.73 -0.75 4.76 4.96 2ci6A1 ASN 122 HB2 0.00 -0.03 -0.05 -0.04 2.88 2.76 2ci6A1 ASN 122 HB3 0.00 -0.02 0.10 -0.04 2.79 2.83 2ci6A1 ASN 122 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.99 2ci6A1 ASN 122 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2ci6A1 ALA 123 H -0.00 0.66 -0.27 -0.55 8.40 8.24 2ci6A1 ALA 123 HA 0.00 -0.02 0.91 -0.75 4.34 4.48 2ci6A1 ALA 123 HB3 -0.01 0.00 -0.15 -0.04 1.41 1.21 2ci6A1 THR 124 H 0.01 0.02 0.23 -0.55 8.28 7.99 2ci6A1 THR 124 HA 0.01 0.48 0.78 -0.75 4.39 4.91 2ci6A1 THR 124 HB 0.03 0.09 -0.05 -0.04 4.32 4.35 2ci6A1 THR 124 HG23 0.02 0.02 -0.33 -0.04 1.22 0.89 2ci6A1 LEU 125 H 0.02 0.73 0.12 -0.55 8.37 8.70 2ci6A1 LEU 125 HA 0.02 -0.07 0.54 -0.75 4.35 4.09 2ci6A1 LEU 125 HB2 0.01 0.02 -0.15 -0.04 1.64 1.48 2ci6A1 LEU 125 HB3 0.00 -0.03 -0.12 -0.04 1.64 1.45 2ci6A1 LEU 125 HG 0.01 -0.02 -0.11 -0.04 1.64 1.48 2ci6A1 LEU 125 HD13 0.00 0.01 -0.27 -0.04 0.93 0.63 2ci6A1 LEU 125 HD23 0.00 -0.00 -0.48 -0.04 0.89 0.37 2ci6A1 ASP 126 H 0.01 0.12 0.05 -0.55 8.40 8.03 2ci6A1 ASP 126 HA -0.00 0.33 0.87 -0.75 4.63 5.07 2ci6A1 ASP 126 HB2 0.01 -0.04 0.09 -0.04 2.71 2.73 2ci6A1 ASP 126 HB3 -0.28 -0.12 0.03 -0.04 2.70 2.28 2ci6A1 GLY 127 H -0.04 0.42 0.31 -0.55 8.43 8.58 2ci6A1 GLY 127 HA2 -0.02 0.06 0.31 -0.51 4.01 3.85 2ci6A1 GLY 127 HA3 -0.02 0.52 0.30 -0.51 4.01 4.31 2ci6A1 GLY 128 H -0.31 -0.02 -0.41 -0.55 8.43 7.15 2ci6A1 GLY 128 HA2 -0.16 0.19 0.33 -0.51 4.01 3.86 2ci6A1 GLY 128 HA3 -0.61 -0.03 0.19 -0.51 4.01 3.05 2ci6A1 ASP 129 H -0.23 0.45 -0.35 -0.55 8.40 7.72 2ci6A1 ASP 129 HA -0.03 -0.24 0.73 -0.75 4.63 4.33 2ci6A1 ASP 129 HB2 -0.01 0.19 0.15 -0.04 2.71 2.99 2ci6A1 ASP 129 HB3 0.04 0.02 0.26 -0.04 2.70 2.98 2ci6A1 VAL 130 H -0.03 0.50 -0.47 -0.55 8.24 7.69 2ci6A1 VAL 130 HA 0.10 0.25 1.14 -0.75 4.13 4.87 2ci6A1 VAL 130 HB 0.07 0.15 0.17 -0.04 2.12 2.47 2ci6A1 VAL 130 HG13 0.25 -0.01 -0.22 -0.04 0.97 0.95 2ci6A1 VAL 130 HG23 0.04 -0.02 -0.15 -0.04 0.95 0.78 2ci6A1 LEU 131 H 0.16 0.72 0.30 -0.55 8.37 9.01 2ci6A1 LEU 131 HA 0.08 0.16 0.87 -0.75 4.35 4.71 2ci6A1 LEU 131 HB2 0.02 -0.02 -0.10 -0.04 1.64 1.50 2ci6A1 LEU 131 HB3 0.18 -0.02 0.15 -0.04 1.64 1.91 2ci6A1 LEU 131 HG 0.05 -0.01 -0.37 -0.04 1.64 1.27 2ci6A1 LEU 131 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 2ci6A1 LEU 131 HD23 -0.07 -0.00 -0.16 -0.04 0.89 0.61 2ci6A1 PHE 132 H 0.15 0.26 0.11 -0.55 8.34 8.31 2ci6A1 PHE 132 HA -0.43 0.23 0.95 -0.75 4.62 4.62 2ci6A1 PHE 132 HB2 -0.32 0.02 -0.02 -0.04 3.15 2.78 2ci6A1 PHE 132 HB3 -0.12 0.04 0.19 -0.04 3.06 3.13 2ci6A1 PHE 132 HD2 -0.89 0.07 -0.08 -0.04 7.28 6.35 2ci6A1 PHE 132 HE2 -0.40 0.05 -0.15 -0.04 7.38 6.84 2ci6A1 PHE 132 HZ -0.13 0.13 -0.06 -0.04 7.32 7.22 2ci6A1 THR 133 H -0.38 0.58 0.26 -0.55 8.28 8.20 2ci6A1 THR 133 HA -0.34 0.14 0.52 -0.75 4.39 3.96 2ci6A1 THR 133 HB -0.30 0.08 0.08 -0.04 4.32 4.14 2ci6A1 THR 133 HG23 -0.23 0.04 -0.08 -0.04 1.22 0.91 2ci6A1 GLY 134 H -1.92 0.12 -0.22 -0.55 8.43 5.86 2ci6A1 GLY 134 HA2 -0.92 0.03 0.30 -0.51 4.01 2.90 2ci6A1 GLY 134 HA3 -0.78 0.26 0.86 -0.51 4.01 3.84 2ci6A1 ARG 135 H -0.37 -0.06 -0.31 -0.55 8.46 7.17 2ci6A1 ARG 135 HA -0.03 0.25 0.89 -0.75 4.34 4.70 2ci6A1 ARG 135 HB2 -0.02 -0.05 -0.00 -0.04 1.90 1.80 2ci6A1 ARG 135 HB3 -0.11 -0.01 -0.01 -0.04 1.80 1.64 2ci6A1 ARG 135 HG2 -0.24 0.03 -0.05 -0.04 1.67 1.37 2ci6A1 ARG 135 HG3 -0.26 0.05 -0.20 -0.04 1.67 1.21 2ci6A1 ARG 135 HD2 -0.48 0.00 -0.06 -0.04 3.22 2.63 2ci6A1 ARG 135 HD3 -0.71 -0.05 -0.05 -0.04 3.22 2.37 2ci6A1 GLU 136 H -0.19 -0.03 0.18 -0.55 8.60 8.01 2ci6A1 GLU 136 HA 0.20 0.18 0.60 -0.75 4.29 4.52 2ci6A1 GLU 136 HB2 -0.11 0.20 0.10 -0.04 2.09 2.25 2ci6A1 GLU 136 HB3 -0.00 0.04 -0.15 -0.04 1.99 1.83 2ci6A1 GLU 136 HG2 -0.04 -0.18 -0.09 -0.04 2.34 1.99 2ci6A1 GLU 136 HG3 -0.69 0.06 -0.36 -0.04 2.34 1.30 2ci6A1 PHE 137 H 0.16 0.83 0.34 -0.55 8.34 9.13 2ci6A1 PHE 137 HA 0.02 0.25 1.09 -0.75 4.62 5.23 2ci6A1 PHE 137 HB2 -0.00 0.02 0.07 -0.04 3.15 3.20 2ci6A1 PHE 137 HB3 0.01 -0.03 -0.11 -0.04 3.06 2.89 2ci6A1 PHE 137 HD2 0.02 0.05 -0.19 -0.04 7.28 7.12 2ci6A1 PHE 137 HE2 -0.64 0.03 -0.15 -0.04 7.38 6.57 2ci6A1 PHE 137 HZ -1.65 0.02 -0.16 -0.04 7.32 5.50 2ci6A1 PHE 138 H 0.21 0.58 0.32 -0.55 8.34 8.89 2ci6A1 PHE 138 HA 0.09 0.32 0.88 -0.75 4.62 5.16 2ci6A1 PHE 138 HB2 0.01 -0.03 0.15 -0.04 3.15 3.23 2ci6A1 PHE 138 HB3 0.03 -0.03 -0.04 -0.04 3.06 2.98 2ci6A1 PHE 138 HD2 -0.03 0.02 -0.10 -0.04 7.28 7.13 2ci6A1 PHE 138 HE2 -0.11 0.04 -0.09 -0.04 7.38 7.18 2ci6A1 PHE 138 HZ 0.13 0.03 -0.16 -0.04 7.32 7.27 2ci6A1 VAL 139 H 0.19 0.71 0.31 -0.55 8.24 8.89 2ci6A1 VAL 139 HA 0.12 0.33 1.16 -0.75 4.13 4.98 2ci6A1 VAL 139 HB 0.08 -0.06 -0.02 -0.04 2.12 2.08 2ci6A1 VAL 139 HG13 0.05 -0.00 -0.22 -0.04 0.97 0.76 2ci6A1 VAL 139 HG23 0.08 0.01 -0.26 -0.04 0.95 0.74 2ci6A1 GLY 140 H 0.07 0.70 0.32 -0.55 8.43 8.97 2ci6A1 GLY 140 HA2 0.09 0.27 0.64 -0.51 4.01 4.50 2ci6A1 GLY 140 HA3 0.07 -0.13 0.35 -0.51 4.01 3.79 2ci6A1 LEU 141 H 0.08 0.64 0.32 -0.55 8.37 8.86 2ci6A1 LEU 141 HA 0.05 0.19 0.72 -0.75 4.35 4.56 2ci6A1 LEU 141 HB2 0.06 -0.05 0.16 -0.04 1.64 1.76 2ci6A1 LEU 141 HB3 0.04 0.00 0.09 -0.04 1.64 1.74 2ci6A1 LEU 141 HG 0.06 0.05 -0.06 -0.04 1.64 1.65 2ci6A1 LEU 141 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.88 2ci6A1 LEU 141 HD23 0.04 -0.01 -0.25 -0.04 0.89 0.63 2ci6A1 SER 142 H 0.06 0.41 0.34 -0.55 8.46 8.73 2ci6A1 SER 142 HA 0.05 0.28 0.94 -0.75 4.49 5.01 2ci6A1 SER 142 HB2 0.06 0.07 0.25 -0.04 3.95 4.29 2ci6A1 SER 142 HB3 0.09 0.00 -0.17 -0.04 3.93 3.81 2ci6A1 LYS 143 H 0.03 0.26 0.22 -0.55 8.42 8.37 2ci6A1 LYS 143 HA 0.03 0.14 0.46 -0.75 4.32 4.20 2ci6A1 LYS 143 HB2 0.00 0.00 0.08 -0.04 1.87 1.92 2ci6A1 LYS 143 HB3 0.01 0.03 0.14 -0.04 1.79 1.94 2ci6A1 LYS 143 HG2 0.02 -0.01 0.12 -0.04 1.46 1.54 2ci6A1 LYS 143 HG3 0.00 0.00 0.06 -0.04 1.46 1.49 2ci6A1 LYS 143 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2ci6A1 LYS 143 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 2ci6A1 LYS 143 HE2 0.02 0.04 -0.05 -0.04 2.99 2.96 2ci6A1 LYS 143 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 2ci6A1 ARG 144 H 0.06 -0.06 -0.36 -0.55 8.46 7.55 2ci6A1 ARG 144 HA 0.05 0.27 0.95 -0.75 4.34 4.86 2ci6A1 ARG 144 HB2 0.13 0.05 0.04 -0.04 1.90 2.09 2ci6A1 ARG 144 HB3 0.16 -0.09 -0.03 -0.04 1.80 1.80 2ci6A1 ARG 144 HG2 0.17 -0.03 0.01 -0.04 1.67 1.78 2ci6A1 ARG 144 HG3 0.07 -0.06 0.06 -0.04 1.67 1.71 2ci6A1 ARG 144 HD2 0.01 0.07 -0.31 -0.04 3.22 2.95 2ci6A1 ARG 144 HD3 -0.05 0.03 -0.08 -0.04 3.22 3.08 2ci6A1 THR 145 H 0.07 0.04 -0.05 -0.55 8.28 7.78 2ci6A1 THR 145 HA 0.04 0.27 0.69 -0.75 4.39 4.63 2ci6A1 THR 145 HB 0.06 0.17 0.26 -0.04 4.32 4.77 2ci6A1 THR 145 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 2ci6A1 ASN 146 H 0.03 0.40 0.27 -0.55 8.53 8.68 2ci6A1 ASN 146 HA 0.03 0.27 1.03 -0.75 4.76 5.33 2ci6A1 ASN 146 HB2 0.02 -0.08 0.21 -0.04 2.88 2.98 2ci6A1 ASN 146 HB3 0.02 0.14 0.00 -0.04 2.79 2.91 2ci6A1 ASN 146 HD21 0.01 0.21 0.01 -0.04 7.03 7.22 2ci6A1 ASN 146 HD22 0.02 0.05 -0.01 -0.04 7.74 7.75 2ci6A1 GLN 147 H 0.02 0.22 0.18 -0.55 8.47 8.35 2ci6A1 GLN 147 HA 0.03 0.10 0.38 -0.75 4.36 4.11 2ci6A1 GLN 147 HB2 0.02 0.05 0.14 -0.04 2.15 2.33 2ci6A1 GLN 147 HB3 0.02 -0.01 0.13 -0.04 2.02 2.12 2ci6A1 GLN 147 HG2 0.02 0.05 -0.01 -0.04 2.40 2.41 2ci6A1 GLN 147 HG3 0.01 -0.00 -0.21 -0.04 2.39 2.16 2ci6A1 GLN 147 HE21 0.04 0.03 -0.00 -0.04 6.97 6.99 2ci6A1 GLN 147 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 2ci6A1 ARG 148 H 0.01 0.13 -0.13 -0.55 8.46 7.92 2ci6A1 ARG 148 HA 0.00 0.10 0.38 -0.75 4.34 4.06 2ci6A1 ARG 148 HB2 0.00 0.03 0.04 -0.04 1.90 1.94 2ci6A1 ARG 148 HB3 0.00 0.06 0.02 -0.04 1.80 1.84 2ci6A1 ARG 148 HG2 -0.00 -0.02 -0.26 -0.04 1.67 1.35 2ci6A1 ARG 148 HG3 -0.01 -0.02 -0.26 -0.04 1.67 1.35 2ci6A1 ARG 148 HD2 -0.00 -0.02 0.07 -0.04 3.22 3.23 2ci6A1 ARG 148 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.17 2ci6A1 GLY 149 H 0.01 0.11 -0.18 -0.55 8.43 7.82 2ci6A1 GLY 149 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 2ci6A1 GLY 149 HA3 0.00 0.28 0.27 -0.51 4.01 4.05 2ci6A1 ALA 150 H 0.01 0.37 -0.20 -0.55 8.40 8.03 2ci6A1 ALA 150 HA 0.00 0.04 0.32 -0.75 4.34 3.95 2ci6A1 ALA 150 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 2ci6A1 GLU 151 H -0.00 0.49 -0.17 -0.55 8.60 8.37 2ci6A1 GLU 151 HA -0.01 0.05 0.39 -0.75 4.29 3.97 2ci6A1 GLU 151 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 2ci6A1 GLU 151 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2ci6A1 GLU 151 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 2ci6A1 GLU 151 HG3 0.01 0.43 0.10 -0.04 2.34 2.84 2ci6A1 ILE 152 H -0.03 0.46 -0.25 -0.55 8.25 7.88 2ci6A1 ILE 152 HA -0.06 0.03 0.38 -0.75 4.18 3.78 2ci6A1 ILE 152 HB -0.04 0.13 0.06 -0.04 1.89 2.00 2ci6A1 ILE 152 HG12 -0.04 -0.02 -0.02 -0.04 1.49 1.37 2ci6A1 ILE 152 HG13 -0.02 0.16 0.02 -0.04 1.21 1.33 2ci6A1 ILE 152 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.62 2ci6A1 ILE 152 HD13 -0.02 -0.05 -0.07 -0.04 0.88 0.70 2ci6A1 LEU 153 H -0.06 0.41 -0.29 -0.55 8.37 7.89 2ci6A1 LEU 153 HA -0.16 0.04 0.34 -0.75 4.35 3.82 2ci6A1 LEU 153 HB2 -0.05 -0.00 -0.00 -0.04 1.64 1.54 2ci6A1 LEU 153 HB3 -0.07 0.11 0.06 -0.04 1.64 1.70 2ci6A1 LEU 153 HG -0.00 -0.01 -0.08 -0.04 1.64 1.51 2ci6A1 LEU 153 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.67 2ci6A1 LEU 153 HD23 -0.56 0.00 -0.37 -0.04 0.89 -0.08 2ci6A1 ALA 154 H -0.06 0.55 -0.18 -0.55 8.40 8.17 2ci6A1 ALA 154 HA -0.03 0.08 0.28 -0.75 4.34 3.92 2ci6A1 ALA 154 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2ci6A1 ASP 155 H -0.07 0.45 -0.35 -0.55 8.40 7.88 2ci6A1 ASP 155 HA -0.05 0.02 0.38 -0.75 4.63 4.23 2ci6A1 ASP 155 HB2 -0.05 -0.01 0.07 -0.04 2.71 2.68 2ci6A1 ASP 155 HB3 -0.08 0.08 0.06 -0.04 2.70 2.72 2ci6A1 THR 156 H -0.23 0.31 -0.55 -0.55 8.28 7.26 2ci6A1 THR 156 HA -0.30 0.04 0.57 -0.75 4.39 3.94 2ci6A1 THR 156 HB -0.86 0.11 0.07 -0.04 4.32 3.60 2ci6A1 THR 156 HG23 -0.85 -0.03 -0.15 -0.04 1.22 0.14 2ci6A1 PHE 157 H -0.22 0.50 -0.17 -0.55 8.34 7.89 2ci6A1 PHE 157 HA 0.03 0.13 0.84 -0.75 4.62 4.87 2ci6A1 PHE 157 HB2 -0.25 0.04 0.09 -0.04 3.15 2.99 2ci6A1 PHE 157 HB3 0.08 -0.06 0.05 -0.04 3.06 3.09 2ci6A1 PHE 157 HD2 -0.40 0.02 -0.09 -0.04 7.28 6.77 2ci6A1 PHE 157 HE2 -0.20 0.00 -0.11 -0.04 7.38 7.03 2ci6A1 PHE 157 HZ -0.12 0.10 -0.12 -0.04 7.32 7.14 2ci6A1 LYS 158 H 0.03 0.24 -0.38 -0.55 8.42 7.75 2ci6A1 LYS 158 HA 0.07 0.20 0.34 -0.75 4.32 4.18 2ci6A1 LYS 158 HB2 0.04 -0.05 0.01 -0.04 1.87 1.83 2ci6A1 LYS 158 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 2ci6A1 LYS 158 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 2ci6A1 LYS 158 HG3 -0.03 0.21 -0.07 -0.04 1.46 1.54 2ci6A1 LYS 158 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2ci6A1 LYS 158 HD3 0.00 -0.07 0.00 -0.04 1.68 1.57 2ci6A1 LYS 158 HE2 -0.04 0.23 0.09 -0.04 2.99 3.23 2ci6A1 LYS 158 HE3 -0.02 -0.09 0.02 -0.04 2.99 2.86 2ci6A1 ASP 159 H 0.21 0.05 -0.42 -0.55 8.40 7.70 2ci6A1 ASP 159 HA 0.03 0.13 0.64 -0.75 4.63 4.68 2ci6A1 ASP 159 HB2 -0.08 0.00 0.14 -0.04 2.71 2.73 2ci6A1 ASP 159 HB3 0.04 -0.04 0.03 -0.04 2.70 2.69 2ci6A1 TYR 160 H 0.34 0.60 -0.32 -0.55 8.29 8.36 2ci6A1 TYR 160 HA 0.13 0.18 0.99 -0.75 4.56 5.10 2ci6A1 TYR 160 HB2 0.44 0.08 0.01 -0.04 3.06 3.54 2ci6A1 TYR 160 HB3 0.37 -0.04 -0.07 -0.04 2.98 3.20 2ci6A1 TYR 160 HD2 0.20 -0.04 -0.34 -0.04 7.15 6.93 2ci6A1 TYR 160 HE2 0.19 0.06 -0.15 -0.04 6.85 6.91 2ci6A1 ALA 161 H 0.14 0.18 0.20 -0.55 8.40 8.38 2ci6A1 ALA 161 HA 0.09 0.09 0.53 -0.75 4.34 4.29 2ci6A1 ALA 161 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 2ci6A1 VAL 162 H 0.07 0.22 0.20 -0.55 8.24 8.19 2ci6A1 VAL 162 HA 0.09 0.22 0.94 -0.75 4.13 4.61 2ci6A1 VAL 162 HB 0.05 -0.03 0.09 -0.04 2.12 2.18 2ci6A1 VAL 162 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.71 2ci6A1 VAL 162 HG23 0.08 0.05 -0.26 -0.04 0.95 0.78 2ci6A1 SER 163 H -0.02 0.61 0.27 -0.55 8.46 8.77 2ci6A1 SER 163 HA 0.07 0.12 0.86 -0.75 4.49 4.78 2ci6A1 SER 163 HB2 0.16 0.06 0.08 -0.04 3.95 4.21 2ci6A1 SER 163 HB3 0.07 0.05 -0.07 -0.04 3.93 3.94 2ci6A1 THR 164 H 0.10 0.14 0.16 -0.55 8.28 8.13 2ci6A1 THR 164 HA 0.13 0.24 0.98 -0.75 4.39 4.98 2ci6A1 THR 164 HB 0.07 -0.01 0.07 -0.04 4.32 4.42 2ci6A1 THR 164 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.14 2ci6A1 VAL 165 H 0.11 0.48 0.28 -0.55 8.24 8.55 2ci6A1 VAL 165 HA 0.08 0.19 0.71 -0.75 4.13 4.36 2ci6A1 VAL 165 HB 0.10 0.07 -0.20 -0.04 2.12 2.05 2ci6A1 VAL 165 HG13 0.10 -0.03 -0.23 -0.04 0.97 0.78 2ci6A1 VAL 165 HG23 0.07 0.06 -0.01 -0.04 0.95 1.02 2ci6A1 PRO 166 HA 0.06 0.10 0.64 -0.51 4.44 4.73 2ci6A1 PRO 166 HB2 0.04 -0.01 0.03 -0.04 2.28 2.30 2ci6A1 PRO 166 HB3 0.04 0.04 0.06 -0.04 2.02 2.11 2ci6A1 PRO 166 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 2ci6A1 PRO 166 HG3 0.04 0.03 0.03 -0.04 2.03 2.09 2ci6A1 PRO 166 HD2 0.05 0.12 0.20 -0.04 3.68 4.00 2ci6A1 PRO 166 HD3 0.06 0.18 0.14 -0.04 3.65 3.99 2ci6A1 VAL 167 H 0.07 0.60 0.30 -0.55 8.24 8.66 2ci6A1 VAL 167 HA 0.18 0.14 0.75 -0.75 4.13 4.46 2ci6A1 VAL 167 HB 0.09 0.01 0.04 -0.04 2.12 2.22 2ci6A1 VAL 167 HG13 0.17 0.01 -0.49 -0.04 0.97 0.62 2ci6A1 VAL 167 HG23 0.11 -0.01 -0.22 -0.04 0.95 0.79 2ci6A1 VAL 168 H 0.05 0.27 0.03 -0.55 8.24 8.04 2ci6A1 VAL 168 HA 0.03 0.19 0.99 -0.75 4.13 4.58 2ci6A1 VAL 168 HB 0.01 0.04 -0.13 -0.04 2.12 1.99 2ci6A1 VAL 168 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.85 2ci6A1 VAL 168 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.86 2ci6A1 ASP 169 H 0.01 0.17 0.12 -0.55 8.40 8.15 2ci6A1 ASP 169 HA 0.00 0.03 0.31 -0.75 4.63 4.22 2ci6A1 ASP 169 HB2 -0.04 0.16 -0.07 -0.04 2.71 2.72 2ci6A1 ASP 169 HB3 -0.02 -0.02 0.23 -0.04 2.70 2.85 2ci6A1 ALA 170 H 0.04 0.26 -0.26 -0.55 8.40 7.90 2ci6A1 ALA 170 HA 0.06 0.06 0.43 -0.75 4.34 4.13 2ci6A1 ALA 170 HB3 0.24 0.04 -0.22 -0.04 1.41 1.42 2ci6A1 LEU 171 H -0.01 0.16 0.08 -0.55 8.37 8.06 2ci6A1 LEU 171 HA -0.09 0.08 0.47 -0.75 4.35 4.06 2ci6A1 LEU 171 HB2 -0.14 0.05 0.09 -0.04 1.64 1.60 2ci6A1 LEU 171 HB3 -0.19 -0.01 0.14 -0.04 1.64 1.54 2ci6A1 LEU 171 HG -1.14 -0.05 -0.32 -0.04 1.64 0.08 2ci6A1 LEU 171 HD13 -0.19 -0.01 0.01 -0.04 0.93 0.70 2ci6A1 LEU 171 HD23 -0.29 0.03 -0.01 -0.04 0.89 0.58 2ci6A1 HIS 172 H 0.00 0.12 -0.01 -0.55 8.41 7.98 2ci6A1 HIS 172 HA -0.00 0.20 0.77 -0.75 4.63 4.84 2ci6A1 HIS 172 HB2 -0.06 0.02 -0.14 -0.04 3.26 3.05 2ci6A1 HIS 172 HB3 -0.06 0.11 -0.36 -0.04 3.20 2.85 2ci6A1 HIS 172 HD2 0.00 0.05 -0.05 -0.04 6.97 6.92 2ci6A1 HIS 172 HE1 -0.03 0.08 -0.03 -0.04 7.75 7.73 2ci6A1 LEU 173 H 0.04 0.15 0.08 -0.55 8.37 8.09 2ci6A1 LEU 173 HA -0.27 0.09 0.32 -0.75 4.35 3.74 2ci6A1 LEU 173 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.66 2ci6A1 LEU 173 HB3 -0.06 0.03 0.11 -0.04 1.64 1.67 2ci6A1 LEU 173 HG -0.20 0.04 -0.40 -0.04 1.64 1.03 2ci6A1 LEU 173 HD13 -0.15 -0.00 -0.10 -0.04 0.93 0.64 2ci6A1 LEU 173 HD23 0.05 0.02 -0.21 -0.04 0.89 0.70 2ci6A1 LYS 174 H -0.12 0.39 -0.11 -0.55 8.42 8.03 2ci6A1 LYS 174 HA -0.27 0.19 0.58 -0.75 4.32 4.06 2ci6A1 LYS 174 HB2 -0.07 0.00 0.14 -0.04 1.87 1.91 2ci6A1 LYS 174 HB3 -0.06 0.02 0.27 -0.04 1.79 1.98 2ci6A1 LYS 174 HG2 -0.10 -0.06 -0.17 -0.04 1.46 1.09 2ci6A1 LYS 174 HG3 -0.06 0.10 -0.13 -0.04 1.46 1.32 2ci6A1 LYS 174 HD2 -0.01 -0.00 0.17 -0.04 1.69 1.81 2ci6A1 LYS 174 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 2ci6A1 LYS 174 HE2 -0.01 -0.16 0.07 -0.04 2.99 2.85 2ci6A1 LYS 174 HE3 0.03 0.00 0.12 -0.04 2.99 3.10 2ci6A1 SER 175 H -0.21 0.48 -0.82 -0.55 8.46 7.36 2ci6A1 SER 175 HA -0.01 0.07 0.50 -0.75 4.49 4.29 2ci6A1 SER 175 HB2 0.11 0.23 0.03 -0.04 3.95 4.27 2ci6A1 SER 175 HB3 0.08 -0.03 0.09 -0.04 3.93 4.02 2ci6A1 PHE 176 H -0.54 0.29 -0.30 -0.55 8.34 7.25 2ci6A1 PHE 176 HA -0.02 0.34 0.61 -0.75 4.62 4.79 2ci6A1 PHE 176 HB2 -0.02 -0.18 0.23 -0.04 3.15 3.15 2ci6A1 PHE 176 HB3 -0.01 -0.04 -0.17 -0.04 3.06 2.80 2ci6A1 PHE 176 HD2 -0.01 -0.08 -0.12 -0.04 7.28 7.02 2ci6A1 PHE 176 HE2 -0.01 -0.04 -0.09 -0.04 7.38 7.20 2ci6A1 PHE 176 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 2ci6A1 CYS 177 H -0.16 0.24 -0.06 -0.55 8.50 7.97 2ci6A1 CYS 177 HA 0.01 0.30 0.44 -0.75 4.58 4.58 2ci6A1 CYS 177 HB2 -0.04 0.10 0.15 -0.04 2.97 3.14 2ci6A1 CYS 177 HB3 0.05 0.01 -0.09 -0.04 2.97 2.90 2ci6A1 SER 178 H -0.01 0.58 0.36 -0.55 8.46 8.84 2ci6A1 SER 178 HA -0.00 -0.01 0.42 -0.75 4.49 4.14 2ci6A1 SER 178 HB2 0.04 0.07 0.33 -0.04 3.95 4.35 2ci6A1 SER 178 HB3 0.01 0.11 0.26 -0.04 3.93 4.27 2ci6A1 MET 179 H 0.07 0.15 0.22 -0.55 8.47 8.36 2ci6A1 MET 179 HA 0.01 0.15 0.85 -0.75 4.52 4.78 2ci6A1 MET 179 HB2 0.22 -0.01 0.17 -0.04 2.15 2.49 2ci6A1 MET 179 HB3 0.21 0.08 0.07 -0.04 2.03 2.35 2ci6A1 MET 179 HG2 0.07 -0.10 0.03 -0.04 2.63 2.58 2ci6A1 MET 179 HG3 0.21 0.16 0.08 -0.04 2.56 2.97 2ci6A1 MET 179 HE3 -0.19 0.08 -0.06 -0.04 2.10 1.88 2ci6A1 ALA 180 H -0.01 0.57 0.35 -0.55 8.40 8.77 2ci6A1 ALA 180 HA 0.11 0.18 0.75 -0.75 4.34 4.63 2ci6A1 ALA 180 HB3 0.06 -0.01 -0.10 -0.04 1.41 1.32 2ci6A1 GLY 181 H -0.14 0.31 0.23 -0.55 8.43 8.29 2ci6A1 GLY 181 HA2 -1.04 0.21 0.44 -0.51 4.01 3.11 2ci6A1 GLY 181 HA3 -0.22 0.00 0.26 -0.51 4.01 3.54 2ci6A1 PRO 182 HA 0.16 0.12 0.36 -0.51 4.44 4.57 2ci6A1 PRO 182 HB2 0.00 -0.03 0.03 -0.04 2.28 2.24 2ci6A1 PRO 182 HB3 0.10 0.07 0.08 -0.04 2.02 2.23 2ci6A1 PRO 182 HG2 0.11 0.05 0.06 -0.04 2.03 2.21 2ci6A1 PRO 182 HG3 0.26 0.14 0.05 -0.04 2.03 2.45 2ci6A1 PRO 182 HD2 -0.23 0.07 0.13 -0.04 3.68 3.61 2ci6A1 PRO 182 HD3 -0.50 0.18 0.17 -0.04 3.65 3.46 2ci6A1 ASN 183 H -0.06 0.02 -0.36 -0.55 8.53 7.58 2ci6A1 ASN 183 HA 0.08 0.23 0.73 -0.75 4.76 5.04 2ci6A1 ASN 183 HB2 0.02 0.05 -0.14 -0.04 2.88 2.76 2ci6A1 ASN 183 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 2ci6A1 ASN 183 HD21 -0.17 0.40 0.21 -0.04 7.03 7.42 2ci6A1 ASN 183 HD22 -0.02 -0.06 0.07 -0.04 7.74 7.69 2ci6A1 LEU 184 H -0.06 0.51 -0.16 -0.55 8.37 8.11 2ci6A1 LEU 184 HA 0.01 0.30 0.90 -0.75 4.35 4.80 2ci6A1 LEU 184 HB2 -0.05 -0.00 -0.24 -0.04 1.64 1.31 2ci6A1 LEU 184 HB3 -0.08 -0.09 -0.07 -0.04 1.64 1.37 2ci6A1 LEU 184 HG -0.03 -0.03 -0.54 -0.04 1.64 0.99 2ci6A1 LEU 184 HD13 -0.03 0.03 -0.51 -0.04 0.93 0.37 2ci6A1 LEU 184 HD23 -0.09 0.02 -0.28 -0.04 0.89 0.50 2ci6A1 ILE 185 H -0.01 0.67 0.17 -0.55 8.25 8.53 2ci6A1 ILE 185 HA -0.05 0.18 1.03 -0.75 4.18 4.59 2ci6A1 ILE 185 HB -0.07 0.04 0.12 -0.04 1.89 1.94 2ci6A1 ILE 185 HG12 -0.21 0.01 -0.18 -0.04 1.49 1.07 2ci6A1 ILE 185 HG13 -0.16 -0.01 -0.26 -0.04 1.21 0.74 2ci6A1 ILE 185 HG23 -0.09 -0.01 -0.26 -0.04 0.93 0.53 2ci6A1 ILE 185 HD13 -0.44 -0.00 -0.11 -0.04 0.88 0.28 2ci6A1 ALA 186 H 0.01 0.57 0.32 -0.55 8.40 8.75 2ci6A1 ALA 186 HA -0.01 0.13 0.70 -0.75 4.34 4.41 2ci6A1 ALA 186 HB3 0.11 0.02 0.06 -0.04 1.41 1.56 2ci6A1 ILE 187 H -0.02 0.61 0.29 -0.55 8.25 8.58 2ci6A1 ILE 187 HA 0.06 0.26 1.04 -0.75 4.18 4.79 2ci6A1 ILE 187 HB 0.00 0.01 -0.20 -0.04 1.89 1.66 2ci6A1 ILE 187 HG12 0.01 -0.05 -0.15 -0.04 1.49 1.25 2ci6A1 ILE 187 HG13 0.03 0.16 -0.18 -0.04 1.21 1.18 2ci6A1 ILE 187 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.68 2ci6A1 ILE 187 HD13 0.19 0.07 0.06 -0.04 0.88 1.15 2ci6A1 GLY 188 H 0.14 0.46 0.27 -0.55 8.43 8.75 2ci6A1 GLY 188 HA2 0.01 0.18 0.43 -0.51 4.01 4.11 2ci6A1 GLY 188 HA3 0.04 -0.13 0.41 -0.51 4.01 3.82 2ci6A1 SER 189 H -0.02 0.29 0.13 -0.55 8.46 8.31 2ci6A1 SER 189 HA -0.04 0.17 0.54 -0.75 4.49 4.41 2ci6A1 SER 189 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.89 2ci6A1 SER 189 HB3 -0.03 0.00 -0.25 -0.04 3.93 3.61 2ci6A1 SER 190 H -0.05 -0.04 -0.10 -0.55 8.46 7.73 2ci6A1 SER 190 HA -0.05 0.12 0.39 -0.75 4.49 4.20 2ci6A1 SER 190 HB2 -0.07 0.00 0.18 -0.04 3.95 4.02 2ci6A1 SER 190 HB3 -0.06 0.05 0.18 -0.04 3.93 4.06 2ci6A1 GLU 191 H -0.06 0.14 0.20 -0.55 8.60 8.33 2ci6A1 GLU 191 HA -0.06 0.18 0.45 -0.75 4.29 4.10 2ci6A1 GLU 191 HB2 -0.04 0.02 0.18 -0.04 2.09 2.21 2ci6A1 GLU 191 HB3 -0.06 -0.02 0.09 -0.04 1.99 1.95 2ci6A1 GLU 191 HG2 -0.05 0.00 -0.04 -0.04 2.34 2.22 2ci6A1 GLU 191 HG3 -0.04 0.05 0.07 -0.04 2.34 2.37 2ci6A1 SER 192 H -0.12 0.06 -0.06 -0.55 8.46 7.79 2ci6A1 SER 192 HA -0.13 0.12 0.44 -0.75 4.49 4.16 2ci6A1 SER 192 HB2 -0.22 0.11 0.01 -0.04 3.95 3.80 2ci6A1 SER 192 HB3 -0.12 0.00 0.05 -0.04 3.93 3.82 2ci6A1 ALA 193 H -0.28 -0.00 -0.38 -0.55 8.40 7.19 2ci6A1 ALA 193 HA -0.91 0.09 0.42 -0.75 4.34 3.19 2ci6A1 ALA 193 HB3 -0.18 0.04 0.01 -0.04 1.41 1.24 2ci6A1 GLN 194 H -0.11 0.51 -0.21 -0.55 8.47 8.10 2ci6A1 GLN 194 HA -0.05 0.05 0.33 -0.75 4.36 3.94 2ci6A1 GLN 194 HB2 -0.06 0.04 0.07 -0.04 2.15 2.16 2ci6A1 GLN 194 HB3 -0.04 -0.04 -0.00 -0.04 2.02 1.89 2ci6A1 GLN 194 HG2 -0.06 0.17 -0.05 -0.04 2.40 2.42 2ci6A1 GLN 194 HG3 -0.04 -0.02 -0.03 -0.04 2.39 2.26 2ci6A1 GLN 194 HE21 -0.03 -0.10 -0.12 -0.04 6.97 6.67 2ci6A1 GLN 194 HE22 -0.03 0.56 0.04 -0.04 7.69 8.21 2ci6A1 LYS 195 H -0.09 0.36 -0.37 -0.55 8.42 7.75 2ci6A1 LYS 195 HA -0.04 0.03 0.40 -0.75 4.32 3.96 2ci6A1 LYS 195 HB2 -0.06 0.07 0.12 -0.04 1.87 1.97 2ci6A1 LYS 195 HB3 -0.08 0.08 0.13 -0.04 1.79 1.88 2ci6A1 LYS 195 HG2 -0.02 -0.00 -0.14 -0.04 1.46 1.25 2ci6A1 LYS 195 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.41 2ci6A1 LYS 195 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.57 2ci6A1 LYS 195 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.57 2ci6A1 LYS 195 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 2ci6A1 LYS 195 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.92 2ci6A1 ALA 196 H -0.10 0.53 -0.12 -0.55 8.40 8.16 2ci6A1 ALA 196 HA 0.02 0.00 0.41 -0.75 4.34 4.01 2ci6A1 ALA 196 HB3 0.13 0.03 0.11 -0.04 1.41 1.64 2ci6A1 LEU 197 H -0.01 0.54 -0.18 -0.55 8.37 8.18 2ci6A1 LEU 197 HA -0.11 -0.01 0.34 -0.75 4.35 3.82 2ci6A1 LEU 197 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 2ci6A1 LEU 197 HB3 -0.03 0.13 0.09 -0.04 1.64 1.78 2ci6A1 LEU 197 HG -0.05 -0.00 -0.22 -0.04 1.64 1.33 2ci6A1 LEU 197 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.73 2ci6A1 LEU 197 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.73 2ci6A1 LYS 198 H -0.03 0.49 -0.23 -0.55 8.42 8.09 2ci6A1 LYS 198 HA -0.02 0.00 0.39 -0.75 4.32 3.93 2ci6A1 LYS 198 HB2 -0.02 0.07 0.13 -0.04 1.87 2.01 2ci6A1 LYS 198 HB3 -0.02 0.11 0.15 -0.04 1.79 1.99 2ci6A1 LYS 198 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.29 2ci6A1 LYS 198 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2ci6A1 LYS 198 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 2ci6A1 LYS 198 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2ci6A1 LYS 198 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 2ci6A1 LYS 198 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2ci6A1 ILE 199 H -0.02 0.53 -0.15 -0.55 8.25 8.07 2ci6A1 ILE 199 HA 0.01 -0.00 0.41 -0.75 4.18 3.85 2ci6A1 ILE 199 HB 0.01 0.15 0.21 -0.04 1.89 2.21 2ci6A1 ILE 199 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 2ci6A1 ILE 199 HG13 -0.00 0.23 0.08 -0.04 1.21 1.48 2ci6A1 ILE 199 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.84 2ci6A1 ILE 199 HD13 0.02 -0.03 0.01 -0.04 0.88 0.83 2ci6A1 MET 200 H -0.09 0.55 -0.08 -0.55 8.47 8.30 2ci6A1 MET 200 HA -0.03 0.01 0.35 -0.75 4.52 4.10 2ci6A1 MET 200 HB2 -0.43 0.09 0.15 -0.04 2.15 1.92 2ci6A1 MET 200 HB3 -1.54 -0.04 -0.05 -0.04 2.03 0.35 2ci6A1 MET 200 HG2 -0.32 -0.04 -0.09 -0.04 2.63 2.13 2ci6A1 MET 200 HG3 -0.18 0.18 -0.02 -0.04 2.56 2.49 2ci6A1 MET 200 HE3 -0.09 0.01 -0.29 -0.04 2.10 1.69 2ci6A1 GLN 201 H -0.09 0.71 -0.03 -0.55 8.47 8.52 2ci6A1 GLN 201 HA 0.12 -0.03 0.33 -0.75 4.36 4.03 2ci6A1 GLN 201 HB2 -0.00 0.01 0.11 -0.04 2.15 2.23 2ci6A1 GLN 201 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 2ci6A1 GLN 201 HG2 0.02 -0.05 -0.01 -0.04 2.40 2.32 2ci6A1 GLN 201 HG3 0.03 0.03 -0.14 -0.04 2.39 2.26 2ci6A1 GLN 201 HE21 0.14 0.51 0.15 -0.04 6.97 7.73 2ci6A1 GLN 201 HE22 0.11 0.07 0.15 -0.04 7.69 7.98 2ci6A1 GLN 202 H 0.03 0.47 -0.32 -0.55 8.47 8.10 2ci6A1 GLN 202 HA 0.04 -0.01 0.39 -0.75 4.36 4.03 2ci6A1 GLN 202 HB2 0.02 -0.07 0.10 -0.04 2.15 2.16 2ci6A1 GLN 202 HB3 0.04 0.15 0.18 -0.04 2.02 2.34 2ci6A1 GLN 202 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 2ci6A1 GLN 202 HG3 0.03 -0.11 0.01 -0.04 2.39 2.27 2ci6A1 GLN 202 HE21 0.05 -0.06 -0.06 -0.04 6.97 6.86 2ci6A1 GLN 202 HE22 0.04 -0.04 -0.06 -0.04 7.69 7.58 2ci6A1 MET 203 H 0.13 0.47 -0.26 -0.55 8.47 8.25 2ci6A1 MET 203 HA 0.10 -0.01 0.52 -0.75 4.52 4.38 2ci6A1 MET 203 HB2 0.25 0.16 0.21 -0.04 2.15 2.73 2ci6A1 MET 203 HB3 0.27 -0.08 -0.08 -0.04 2.03 2.10 2ci6A1 MET 203 HG2 0.15 -0.12 0.04 -0.04 2.63 2.65 2ci6A1 MET 203 HG3 0.11 -0.03 0.09 -0.04 2.56 2.68 2ci6A1 MET 203 HE3 0.16 -0.02 -0.06 -0.04 2.10 2.14 2ci6A1 SER 204 H 0.25 0.36 -0.09 -0.55 8.46 8.43 2ci6A1 SER 204 HA 0.15 0.04 0.67 -0.75 4.49 4.59 2ci6A1 SER 204 HB2 0.47 -0.05 0.01 -0.04 3.95 4.34 2ci6A1 SER 204 HB3 0.39 0.15 0.09 -0.04 3.93 4.52 2ci6A1 ASP 205 H 0.09 0.09 0.14 -0.55 8.40 8.17 2ci6A1 ASP 205 HA 0.04 0.22 0.66 -0.75 4.63 4.79 2ci6A1 ASP 205 HB2 0.02 -0.02 0.15 -0.04 2.71 2.81 2ci6A1 ASP 205 HB3 0.04 0.03 0.07 -0.04 2.70 2.79 2ci6A1 HIS 206 H 0.11 0.04 -0.25 -0.55 8.41 7.77 2ci6A1 HIS 206 HA -0.13 0.16 0.89 -0.75 4.63 4.80 2ci6A1 HIS 206 HB2 -0.16 -0.02 -0.06 -0.04 3.26 2.98 2ci6A1 HIS 206 HB3 -0.36 -0.04 0.00 -0.04 3.20 2.76 2ci6A1 HIS 206 HD2 -1.65 -0.06 -0.29 -0.04 6.97 4.92 2ci6A1 HIS 206 HE1 -0.15 -0.03 -0.01 -0.04 7.75 7.52 2ci6A1 ARG 207 H -0.53 0.14 0.07 -0.55 8.46 7.59 2ci6A1 ARG 207 HA -0.15 0.13 0.60 -0.75 4.34 4.16 2ci6A1 ARG 207 HB2 -0.15 0.02 0.03 -0.04 1.90 1.76 2ci6A1 ARG 207 HB3 -0.27 -0.04 0.14 -0.04 1.80 1.59 2ci6A1 ARG 207 HG2 -0.12 0.09 -0.34 -0.04 1.67 1.27 2ci6A1 ARG 207 HG3 -0.08 0.01 -0.03 -0.04 1.67 1.53 2ci6A1 ARG 207 HD2 -0.08 -0.02 -0.03 -0.04 3.22 3.06 2ci6A1 ARG 207 HD3 -0.11 -0.03 -0.04 -0.04 3.22 2.99 2ci6A1 TYR 208 H 0.05 0.17 0.17 -0.55 8.29 8.13 2ci6A1 TYR 208 HA -0.06 0.13 0.75 -0.75 4.56 4.64 2ci6A1 TYR 208 HB2 -0.03 -0.06 0.05 -0.04 3.06 2.99 2ci6A1 TYR 208 HB3 -0.03 0.11 -0.02 -0.04 2.98 3.00 2ci6A1 TYR 208 HD2 0.04 0.03 -0.05 -0.04 7.15 7.12 2ci6A1 TYR 208 HE2 0.08 0.03 -0.05 -0.04 6.85 6.86 2ci6A1 ASP 209 H 0.07 0.66 0.36 -0.55 8.40 8.94 2ci6A1 ASP 209 HA -0.01 0.07 0.62 -0.75 4.63 4.56 2ci6A1 ASP 209 HB2 -0.00 -0.01 0.03 -0.04 2.71 2.69 2ci6A1 ASP 209 HB3 -0.02 -0.03 0.07 -0.04 2.70 2.69 2ci6A1 LYS 210 H -0.02 0.22 0.19 -0.55 8.42 8.25 2ci6A1 LYS 210 HA -0.02 0.17 0.89 -0.75 4.32 4.60 2ci6A1 LYS 210 HB2 -0.03 0.05 0.01 -0.04 1.87 1.86 2ci6A1 LYS 210 HB3 -0.01 0.06 -0.21 -0.04 1.79 1.59 2ci6A1 LYS 210 HG2 -0.02 -0.00 -0.00 -0.04 1.46 1.39 2ci6A1 LYS 210 HG3 -0.03 -0.05 -0.14 -0.04 1.46 1.19 2ci6A1 LYS 210 HD2 -0.03 0.00 -0.12 -0.04 1.69 1.50 2ci6A1 LYS 210 HD3 -0.02 0.03 -0.09 -0.04 1.68 1.56 2ci6A1 LYS 210 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 2ci6A1 LYS 210 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 2ci6A1 LEU 211 H -0.04 0.64 0.12 -0.55 8.37 8.55 2ci6A1 LEU 211 HA -0.07 0.15 0.81 -0.75 4.35 4.49 2ci6A1 LEU 211 HB2 -0.07 -0.01 -0.19 -0.04 1.64 1.33 2ci6A1 LEU 211 HB3 -0.06 -0.06 0.02 -0.04 1.64 1.50 2ci6A1 LEU 211 HG -0.24 0.01 -0.32 -0.04 1.64 1.05 2ci6A1 LEU 211 HD13 -0.12 0.02 -0.03 -0.04 0.93 0.75 2ci6A1 LEU 211 HD23 -0.16 0.00 -0.18 -0.04 0.89 0.52 2ci6A1 THR 212 H -0.07 0.15 0.01 -0.55 8.28 7.82 2ci6A1 THR 212 HA -0.05 0.35 0.67 -0.75 4.39 4.60 2ci6A1 THR 212 HB -0.06 -0.04 0.06 -0.04 4.32 4.24 2ci6A1 THR 212 HG23 -0.04 0.01 -0.33 -0.04 1.22 0.81 2ci6A1 VAL 213 H -0.06 0.74 0.24 -0.55 8.24 8.61 2ci6A1 VAL 213 HA -0.14 0.24 0.85 -0.75 4.13 4.33 2ci6A1 VAL 213 HB -0.20 0.11 -0.21 -0.04 2.12 1.77 2ci6A1 VAL 213 HG13 -0.03 -0.01 -0.41 -0.04 0.97 0.49 2ci6A1 VAL 213 HG23 -0.12 -0.06 -0.17 -0.04 0.95 0.56 2ci6A1 PRO 214 HA -0.02 0.04 0.37 -0.51 4.44 4.32 2ci6A1 PRO 214 HB2 0.01 -0.03 -0.08 -0.04 2.28 2.14 2ci6A1 PRO 214 HB3 -0.01 0.08 0.06 -0.04 2.02 2.11 2ci6A1 PRO 214 HG2 0.00 -0.18 -0.25 -0.04 2.03 1.56 2ci6A1 PRO 214 HG3 -0.01 0.34 -0.20 -0.04 2.03 2.11 2ci6A1 PRO 214 HD2 -0.10 0.12 0.18 -0.04 3.68 3.85 2ci6A1 PRO 214 HD3 -0.07 0.23 0.14 -0.04 3.65 3.91 2ci6A1 ASP 215 H -0.02 0.17 -0.33 -0.55 8.40 7.67 2ci6A1 ASP 215 HA 0.03 0.14 0.84 -0.75 4.63 4.89 2ci6A1 ASP 215 HB2 -0.09 0.01 0.08 -0.04 2.71 2.66 2ci6A1 ASP 215 HB3 -0.03 -0.00 0.01 -0.04 2.70 2.64 2ci6A1 ASP 216 H 0.01 0.20 0.18 -0.55 8.40 8.24 2ci6A1 ASP 216 HA 0.03 0.06 0.42 -0.75 4.63 4.38 2ci6A1 ASP 216 HB2 0.03 -0.02 0.23 -0.04 2.71 2.91 2ci6A1 ASP 216 HB3 0.10 0.17 0.07 -0.04 2.70 3.01 2ci6A1 THR 217 H -0.03 0.05 -0.07 -0.55 8.28 7.69 2ci6A1 THR 217 HA -0.01 0.38 0.47 -0.75 4.39 4.48 2ci6A1 THR 217 HB -0.03 0.02 0.10 -0.04 4.32 4.36 2ci6A1 THR 217 HG23 0.04 0.01 0.09 -0.04 1.22 1.31 2ci6A1 ALA 218 H -0.25 0.25 -0.53 -0.55 8.40 7.32 2ci6A1 ALA 218 HA -0.20 0.08 0.48 -0.75 4.34 3.95 2ci6A1 ALA 218 HB3 -0.27 0.01 0.01 -0.04 1.41 1.11 2ci6A1 ALA 219 H -0.01 0.49 -0.54 -0.55 8.40 7.78 2ci6A1 ALA 219 HA 0.12 0.06 0.27 -0.75 4.34 4.03 2ci6A1 ALA 219 HB3 0.05 -0.00 -0.41 -0.04 1.41 1.00 2ci6A1 ASN 220 H 0.01 0.27 -0.59 -0.55 8.53 7.68 2ci6A1 ASN 220 HA 0.02 0.16 0.51 -0.75 4.76 4.69 2ci6A1 ASN 220 HB2 -0.01 0.18 0.06 -0.04 2.88 3.06 2ci6A1 ASN 220 HB3 0.00 0.05 0.22 -0.04 2.79 3.01 2ci6A1 ASN 220 HD21 0.00 -0.18 0.04 -0.04 7.03 6.85 2ci6A1 ASN 220 HD22 -0.02 0.60 0.18 -0.04 7.74 8.46 2ci6A1 CYS 221 H 0.04 0.30 0.12 -0.55 8.50 8.42 2ci6A1 CYS 221 HA 0.01 0.08 0.77 -0.75 4.58 4.70 2ci6A1 CYS 221 HB2 -0.10 0.21 0.05 -0.04 2.97 3.09 2ci6A1 CYS 221 HB3 -0.08 -0.03 -0.26 -0.04 2.97 2.55 2ci6A1 ILE 222 H 0.00 0.56 0.25 -0.55 8.25 8.52 2ci6A1 ILE 222 HA 0.04 0.18 1.05 -0.75 4.18 4.70 2ci6A1 ILE 222 HB -0.03 -0.07 0.11 -0.04 1.89 1.86 2ci6A1 ILE 222 HG12 0.04 0.06 -0.14 -0.04 1.49 1.42 2ci6A1 ILE 222 HG13 0.06 -0.18 -0.48 -0.04 1.21 0.57 2ci6A1 ILE 222 HG23 -0.06 0.02 -0.22 -0.04 0.93 0.62 2ci6A1 ILE 222 HD13 0.04 0.05 -0.19 -0.04 0.88 0.74 2ci6A1 TYR 223 H 0.13 0.19 0.18 -0.55 8.29 8.24 2ci6A1 TYR 223 HA 0.02 0.29 1.02 -0.75 4.56 5.14 2ci6A1 TYR 223 HB2 0.08 -0.01 -0.15 -0.04 3.06 2.94 2ci6A1 TYR 223 HB3 0.02 -0.04 -0.06 -0.04 2.98 2.87 2ci6A1 TYR 223 HD2 -0.02 0.03 -0.19 -0.04 7.15 6.92 2ci6A1 TYR 223 HE2 -0.13 -0.02 -0.18 -0.04 6.85 6.48 2ci6A1 LEU 224 H -0.62 0.74 0.39 -0.55 8.37 8.33 2ci6A1 LEU 224 HA -0.50 0.25 0.78 -0.75 4.35 4.13 2ci6A1 LEU 224 HB2 -0.23 -0.06 -0.08 -0.04 1.64 1.22 2ci6A1 LEU 224 HB3 -0.23 0.03 -0.10 -0.04 1.64 1.30 2ci6A1 LEU 224 HG -0.17 -0.01 -0.40 -0.04 1.64 1.02 2ci6A1 LEU 224 HD13 -0.14 -0.02 -0.16 -0.04 0.93 0.57 2ci6A1 LEU 224 HD23 -0.16 0.03 -0.01 -0.04 0.89 0.71 2ci6A1 ASN 225 H -0.32 0.67 -0.06 -0.55 8.53 8.28 2ci6A1 ASN 225 HA -0.20 0.24 0.83 -0.75 4.76 4.87 2ci6A1 ASN 225 HB2 -0.04 0.04 -0.09 -0.04 2.88 2.75 2ci6A1 ASN 225 HB3 -0.08 -0.03 -0.13 -0.04 2.79 2.51 2ci6A1 ASN 225 HD21 0.07 -0.07 -0.07 -0.04 7.03 6.92 2ci6A1 ASN 225 HD22 0.22 0.11 -0.04 -0.04 7.74 7.98 2ci6A1 ILE 226 H -0.14 0.52 0.08 -0.55 8.25 8.17 2ci6A1 ILE 226 HA -0.09 0.23 0.75 -0.75 4.18 4.31 2ci6A1 ILE 226 HB -0.09 -0.11 0.09 -0.04 1.89 1.74 2ci6A1 ILE 226 HG12 -0.14 -0.01 -0.14 -0.04 1.49 1.16 2ci6A1 ILE 226 HG13 -0.10 0.02 -0.04 -0.04 1.21 1.06 2ci6A1 ILE 226 HG23 -0.07 -0.02 -0.02 -0.04 0.93 0.79 2ci6A1 ILE 226 HD13 -0.11 0.05 -0.11 -0.04 0.88 0.66 2ci6A1 PRO 227 HA -0.05 0.06 0.39 -0.51 4.44 4.34 2ci6A1 PRO 227 HB2 -0.04 -0.02 0.14 -0.04 2.28 2.32 2ci6A1 PRO 227 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 2ci6A1 PRO 227 HG2 -0.03 0.07 0.12 -0.04 2.03 2.15 2ci6A1 PRO 227 HG3 -0.03 0.05 0.12 -0.04 2.03 2.13 2ci6A1 PRO 227 HD2 -0.05 0.14 0.25 -0.04 3.68 3.97 2ci6A1 PRO 227 HD3 -0.06 0.29 0.36 -0.04 3.65 4.20 2ci6A1 SER 228 H -0.05 0.16 -0.12 -0.55 8.46 7.90 2ci6A1 SER 228 HA -0.04 0.16 0.68 -0.75 4.49 4.54 2ci6A1 SER 228 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.02 2ci6A1 SER 228 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 2ci6A1 LYS 229 H -0.06 0.32 -0.36 -0.55 8.42 7.76 2ci6A1 LYS 229 HA -0.04 0.19 0.96 -0.75 4.32 4.67 2ci6A1 LYS 229 HB2 -0.06 0.02 -0.05 -0.04 1.87 1.73 2ci6A1 LYS 229 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.68 2ci6A1 LYS 229 HG2 -0.04 0.09 -0.26 -0.04 1.46 1.22 2ci6A1 LYS 229 HG3 -0.05 -0.14 -0.35 -0.04 1.46 0.88 2ci6A1 LYS 229 HD2 -0.05 -0.01 -0.08 -0.04 1.69 1.51 2ci6A1 LYS 229 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.50 2ci6A1 LYS 229 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 2ci6A1 LYS 229 HE3 -0.05 0.21 0.02 -0.04 2.99 3.13 2ci6A1 GLY 230 H -0.09 0.71 0.21 -0.55 8.43 8.71 2ci6A1 GLY 230 HA2 -0.18 0.00 0.30 -0.51 4.01 3.62 2ci6A1 GLY 230 HA3 -0.17 0.14 0.78 -0.51 4.01 4.24 2ci6A1 HIS 231 H -0.35 0.16 0.22 -0.55 8.41 7.89 2ci6A1 HIS 231 HA -0.10 0.13 0.63 -0.75 4.63 4.54 2ci6A1 HIS 231 HB2 -0.40 0.15 0.15 -0.04 3.26 3.13 2ci6A1 HIS 231 HB3 -0.81 0.01 0.02 -0.04 3.20 2.37 2ci6A1 HIS 231 HD2 -0.08 0.06 -0.02 -0.04 6.97 6.88 2ci6A1 HIS 231 HE1 0.08 -0.00 0.01 -0.04 7.75 7.79 2ci6A1 VAL 232 H -0.19 0.72 0.50 -0.55 8.24 8.72 2ci6A1 VAL 232 HA 0.04 0.16 1.02 -0.75 4.13 4.58 2ci6A1 VAL 232 HB -0.14 -0.04 0.06 -0.04 2.12 1.96 2ci6A1 VAL 232 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 2ci6A1 VAL 232 HG23 -0.07 0.04 -0.25 -0.04 0.95 0.63 2ci6A1 LEU 233 H 0.09 0.68 0.22 -0.55 8.37 8.81 2ci6A1 LEU 233 HA 0.08 0.35 1.06 -0.75 4.35 5.08 2ci6A1 LEU 233 HB2 0.37 0.04 -0.25 -0.04 1.64 1.77 2ci6A1 LEU 233 HB3 0.14 -0.08 -0.04 -0.04 1.64 1.62 2ci6A1 LEU 233 HG -0.09 -0.01 -0.41 -0.04 1.64 1.10 2ci6A1 LEU 233 HD13 0.14 0.07 -0.21 -0.04 0.93 0.90 2ci6A1 LEU 233 HD23 -0.19 -0.01 -0.13 -0.04 0.89 0.52 2ci6A1 LEU 234 H -0.02 0.71 0.31 -0.55 8.37 8.83 2ci6A1 LEU 234 HA -0.08 0.28 0.88 -0.75 4.35 4.68 2ci6A1 LEU 234 HB2 -0.06 -0.06 0.21 -0.04 1.64 1.69 2ci6A1 LEU 234 HB3 -0.06 -0.03 0.01 -0.04 1.64 1.52 2ci6A1 LEU 234 HG -0.10 0.04 -0.05 -0.04 1.64 1.48 2ci6A1 LEU 234 HD13 -0.10 -0.01 -0.19 -0.04 0.93 0.59 2ci6A1 LEU 234 HD23 -0.23 -0.02 -0.08 -0.04 0.89 0.52 2ci6A1 HIS 235 H -0.33 0.56 0.26 -0.55 8.41 8.35 2ci6A1 HIS 235 HA -0.14 0.16 0.82 -0.75 4.63 4.72 2ci6A1 HIS 235 HB2 -0.45 -0.03 0.05 -0.04 3.26 2.79 2ci6A1 HIS 235 HB3 -0.66 0.05 -0.29 -0.04 3.20 2.26 2ci6A1 HIS 235 HD2 -0.12 0.09 -0.16 -0.04 6.97 6.74 2ci6A1 HIS 235 HE1 0.07 -0.10 -0.09 -0.04 7.75 7.59 2ci6A1 ARG 236 H 0.14 0.20 0.12 -0.55 8.46 8.37 2ci6A1 ARG 236 HA 0.08 0.19 0.52 -0.75 4.34 4.38 2ci6A1 ARG 236 HB2 0.20 0.01 0.06 -0.04 1.90 2.12 2ci6A1 ARG 236 HB3 0.33 -0.11 0.05 -0.04 1.80 2.03 2ci6A1 ARG 236 HG2 0.05 0.16 0.11 -0.04 1.67 1.94 2ci6A1 ARG 236 HG3 -0.05 -0.04 -0.03 -0.04 1.67 1.50 2ci6A1 ARG 236 HD2 0.08 0.12 -0.06 -0.04 3.22 3.32 2ci6A1 ARG 236 HD3 0.07 0.02 -0.02 -0.04 3.22 3.25 2ci6A1 THR 237 H 0.10 0.06 0.10 -0.55 8.28 7.99 2ci6A1 THR 237 HA 0.05 0.26 0.44 -0.75 4.39 4.39 2ci6A1 THR 237 HB 0.04 0.04 0.07 -0.04 4.32 4.43 2ci6A1 THR 237 HG23 0.01 0.06 -0.25 -0.04 1.22 1.00 2ci6A1 PRO 238 HA 0.12 0.13 0.27 -0.51 4.44 4.45 2ci6A1 PRO 238 HB2 0.06 0.01 0.01 -0.04 2.28 2.32 2ci6A1 PRO 238 HB3 0.07 0.06 0.06 -0.04 2.02 2.18 2ci6A1 PRO 238 HG2 0.09 0.10 0.04 -0.04 2.03 2.22 2ci6A1 PRO 238 HG3 0.14 0.09 0.02 -0.04 2.03 2.25 2ci6A1 PRO 238 HD2 0.06 0.07 0.18 -0.04 3.68 3.95 2ci6A1 PRO 238 HD3 0.11 0.22 0.19 -0.04 3.65 4.13 2ci6A1 GLU 239 H 0.04 0.07 -0.29 -0.55 8.60 7.88 2ci6A1 GLU 239 HA 0.01 0.15 0.38 -0.75 4.29 4.07 2ci6A1 GLU 239 HB2 0.01 -0.08 -0.02 -0.04 2.09 1.96 2ci6A1 GLU 239 HB3 -0.00 0.05 0.00 -0.04 1.99 2.00 2ci6A1 GLU 239 HG2 0.01 0.05 -0.00 -0.04 2.34 2.35 2ci6A1 GLU 239 HG3 0.02 0.03 -0.03 -0.04 2.34 2.31 2ci6A1 GLU 240 H 0.03 0.04 -0.29 -0.55 8.60 7.83 2ci6A1 GLU 240 HA -0.16 0.14 0.62 -0.75 4.29 4.13 2ci6A1 GLU 240 HB2 0.13 0.02 0.07 -0.04 2.09 2.27 2ci6A1 GLU 240 HB3 -0.13 0.03 0.02 -0.04 1.99 1.87 2ci6A1 GLU 240 HG2 -0.03 0.08 0.02 -0.04 2.34 2.36 2ci6A1 GLU 240 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 2ci6A1 TYR 241 H 0.13 0.51 -0.26 -0.55 8.29 8.12 2ci6A1 TYR 241 HA 0.04 0.19 0.74 -0.75 4.56 4.78 2ci6A1 TYR 241 HB2 0.09 0.08 0.00 -0.04 3.06 3.19 2ci6A1 TYR 241 HB3 0.06 -0.17 0.05 -0.04 2.98 2.89 2ci6A1 TYR 241 HD2 0.05 -0.07 -0.10 -0.04 7.15 6.99 2ci6A1 TYR 241 HE2 0.04 -0.03 -0.07 -0.04 6.85 6.75 2ci6A1 PRO 242 HA 0.07 0.06 0.53 -0.51 4.44 4.59 2ci6A1 PRO 242 HB2 0.03 -0.07 0.10 -0.04 2.28 2.30 2ci6A1 PRO 242 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2ci6A1 PRO 242 HG2 0.00 0.00 0.05 -0.04 2.03 2.05 2ci6A1 PRO 242 HG3 0.02 0.27 0.13 -0.04 2.03 2.40 2ci6A1 PRO 242 HD2 0.01 0.01 0.08 -0.04 3.68 3.74 2ci6A1 PRO 242 HD3 -0.04 0.20 -0.46 -0.04 3.65 3.32 2ci6A1 GLU 243 H 0.07 0.15 -0.08 -0.55 8.60 8.20 2ci6A1 GLU 243 HA 0.03 0.10 0.34 -0.75 4.29 4.01 2ci6A1 GLU 243 HB2 0.07 -0.05 -0.05 -0.04 2.09 2.02 2ci6A1 GLU 243 HB3 0.03 0.05 0.05 -0.04 1.99 2.07 2ci6A1 GLU 243 HG2 0.05 -0.04 0.07 -0.04 2.34 2.38 2ci6A1 GLU 243 HG3 0.04 0.03 0.01 -0.04 2.34 2.37 2ci6A1 SER 244 H 0.13 0.14 -0.55 -0.55 8.46 7.63 2ci6A1 SER 244 HA -0.03 0.18 0.82 -0.75 4.49 4.70 2ci6A1 SER 244 HB2 0.14 0.08 0.01 -0.04 3.95 4.14 2ci6A1 SER 244 HB3 0.02 0.11 -0.06 -0.04 3.93 3.97 2ci6A1 ALA 245 H 0.14 0.52 0.04 -0.55 8.40 8.55 2ci6A1 ALA 245 HA 0.20 0.10 0.31 -0.75 4.34 4.19 2ci6A1 ALA 245 HB3 0.16 0.02 -0.02 -0.04 1.41 1.53 2ci6A1 LYS 246 H 0.04 0.29 -0.20 -0.55 8.42 7.99 2ci6A1 LYS 246 HA 0.02 0.07 0.38 -0.75 4.32 4.04 2ci6A1 LYS 246 HB2 0.01 0.06 0.02 -0.04 1.87 1.92 2ci6A1 LYS 246 HB3 -0.00 0.02 -0.05 -0.04 1.79 1.72 2ci6A1 LYS 246 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 2ci6A1 LYS 246 HG3 0.02 -0.00 -0.00 -0.04 1.46 1.43 2ci6A1 LYS 246 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2ci6A1 LYS 246 HD3 0.02 0.01 0.04 -0.04 1.68 1.72 2ci6A1 LYS 246 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2ci6A1 LYS 246 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 2ci6A1 VAL 247 H -0.07 0.23 -0.45 -0.55 8.24 7.39 2ci6A1 VAL 247 HA -0.11 0.04 0.37 -0.75 4.13 3.68 2ci6A1 VAL 247 HB -0.35 0.16 0.12 -0.04 2.12 2.01 2ci6A1 VAL 247 HG13 -0.26 0.02 -0.11 -0.04 0.97 0.58 2ci6A1 VAL 247 HG23 -0.10 -0.01 0.13 -0.04 0.95 0.92 2ci6A1 TYR 248 H -0.15 0.36 -0.20 -0.55 8.29 7.74 2ci6A1 TYR 248 HA -0.14 0.05 0.36 -0.75 4.56 4.07 2ci6A1 TYR 248 HB2 -0.50 0.13 0.04 -0.04 3.06 2.69 2ci6A1 TYR 248 HB3 -0.30 -0.00 -0.03 -0.04 2.98 2.60 2ci6A1 TYR 248 HD2 -0.21 0.01 -0.07 -0.04 7.15 6.85 2ci6A1 TYR 248 HE2 -0.03 -0.01 -0.11 -0.04 6.85 6.66 2ci6A1 GLU 249 H -0.01 0.27 -0.56 -0.55 8.60 7.76 2ci6A1 GLU 249 HA 0.03 0.07 0.29 -0.75 4.29 3.93 2ci6A1 GLU 249 HB2 0.00 0.33 0.11 -0.04 2.09 2.49 2ci6A1 GLU 249 HB3 0.02 -0.06 0.04 -0.04 1.99 1.95 2ci6A1 GLU 249 HG2 0.04 0.04 -0.01 -0.04 2.34 2.36 2ci6A1 GLU 249 HG3 0.03 -0.08 0.01 -0.04 2.34 2.26 2ci6A1 LYS 250 H -0.04 0.40 -0.73 -0.55 8.42 7.50 2ci6A1 LYS 250 HA -0.01 0.02 0.42 -0.75 4.32 4.00 2ci6A1 LYS 250 HB2 -0.06 0.07 0.03 -0.04 1.87 1.87 2ci6A1 LYS 250 HB3 -0.04 -0.10 0.09 -0.04 1.79 1.71 2ci6A1 LYS 250 HG2 -0.06 0.21 0.12 -0.04 1.46 1.69 2ci6A1 LYS 250 HG3 -0.06 -0.08 0.06 -0.04 1.46 1.34 2ci6A1 LYS 250 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.54 2ci6A1 LYS 250 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 2ci6A1 LYS 250 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.92 2ci6A1 LYS 250 HE3 -0.02 0.00 0.07 -0.04 2.99 3.00 2ci6A1 LEU 251 H -0.01 0.59 -0.39 -0.55 8.37 8.01 2ci6A1 LEU 251 HA 0.00 0.04 0.71 -0.75 4.35 4.35 2ci6A1 LEU 251 HB2 -0.09 0.12 0.18 -0.04 1.64 1.81 2ci6A1 LEU 251 HB3 -0.29 -0.08 0.04 -0.04 1.64 1.27 2ci6A1 LEU 251 HG -0.08 0.05 -0.02 -0.04 1.64 1.54 2ci6A1 LEU 251 HD13 -0.38 0.00 -0.06 -0.04 0.93 0.45 2ci6A1 LEU 251 HD23 -0.15 -0.01 -0.17 -0.04 0.89 0.53 2ci6A1 LYS 252 H 0.05 0.27 0.00 -0.55 8.42 8.20 2ci6A1 LYS 252 HA 0.07 0.18 0.45 -0.75 4.32 4.26 2ci6A1 LYS 252 HB2 0.05 -0.04 0.10 -0.04 1.87 1.94 2ci6A1 LYS 252 HB3 0.05 -0.01 0.03 -0.04 1.79 1.83 2ci6A1 LYS 252 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 2ci6A1 LYS 252 HG3 0.04 0.03 0.04 -0.04 1.46 1.53 2ci6A1 LYS 252 HD2 0.03 0.01 -0.24 -0.04 1.69 1.45 2ci6A1 LYS 252 HD3 0.02 -0.03 0.02 -0.04 1.68 1.66 2ci6A1 LYS 252 HE2 0.02 0.08 0.02 -0.04 2.99 3.07 2ci6A1 LYS 252 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2ci6A1 ASP 253 H 0.16 0.01 -0.23 -0.55 8.40 7.79 2ci6A1 ASP 253 HA 0.11 0.14 0.56 -0.75 4.63 4.68 2ci6A1 ASP 253 HB2 0.21 0.01 0.12 -0.04 2.71 3.01 2ci6A1 ASP 253 HB3 0.14 -0.04 0.06 -0.04 2.70 2.81 2ci6A1 HIS 254 H 0.29 0.25 -0.53 -0.55 8.41 7.88 2ci6A1 HIS 254 HA 0.18 0.24 0.78 -0.75 4.63 5.08 2ci6A1 HIS 254 HB2 0.09 0.14 0.01 -0.04 3.26 3.47 2ci6A1 HIS 254 HB3 0.11 -0.01 -0.30 -0.04 3.20 2.95 2ci6A1 HIS 254 HD2 0.23 0.02 -0.25 -0.04 6.97 6.92 2ci6A1 HIS 254 HE1 -0.22 -0.10 -0.06 -0.04 7.75 7.32 2ci6A1 MET 255 H 0.10 0.78 0.28 -0.55 8.47 9.09 2ci6A1 MET 255 HA 0.07 0.09 0.74 -0.75 4.52 4.67 2ci6A1 MET 255 HB2 0.02 0.09 0.08 -0.04 2.15 2.29 2ci6A1 MET 255 HB3 0.02 -0.05 0.24 -0.04 2.03 2.19 2ci6A1 MET 255 HG2 0.02 0.01 -0.25 -0.04 2.63 2.37 2ci6A1 MET 255 HG3 0.02 -0.02 0.01 -0.04 2.56 2.53 2ci6A1 MET 255 HE3 -0.02 0.02 -0.01 -0.04 2.10 2.05 2ci6A1 LEU 256 H 0.11 0.22 0.07 -0.55 8.37 8.22 2ci6A1 LEU 256 HA 0.16 0.18 0.62 -0.75 4.35 4.55 2ci6A1 LEU 256 HB2 0.15 -0.05 0.05 -0.04 1.64 1.76 2ci6A1 LEU 256 HB3 0.33 -0.06 -0.09 -0.04 1.64 1.78 2ci6A1 LEU 256 HG 0.12 0.19 -0.07 -0.04 1.64 1.83 2ci6A1 LEU 256 HD13 0.04 0.01 -0.24 -0.04 0.93 0.70 2ci6A1 LEU 256 HD23 0.07 -0.01 -0.18 -0.04 0.89 0.74 2ci6A1 ILE 257 H 0.06 0.64 0.31 -0.55 8.25 8.71 2ci6A1 ILE 257 HA -0.03 0.19 0.93 -0.75 4.18 4.51 2ci6A1 ILE 257 HB -0.06 -0.05 0.06 -0.04 1.89 1.80 2ci6A1 ILE 257 HG12 -0.02 0.04 -0.20 -0.04 1.49 1.28 2ci6A1 ILE 257 HG13 0.00 0.05 -0.62 -0.04 1.21 0.60 2ci6A1 ILE 257 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 2ci6A1 ILE 257 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.63 2ci6A1 PRO 258 HA -0.59 0.24 0.41 -0.51 4.44 3.99 2ci6A1 PRO 258 HB2 -0.06 -0.05 0.04 -0.04 2.28 2.17 2ci6A1 PRO 258 HB3 -0.09 -0.10 0.01 -0.04 2.02 1.80 2ci6A1 PRO 258 HG2 0.01 0.00 0.03 -0.04 2.03 2.04 2ci6A1 PRO 258 HG3 -0.02 0.07 -0.06 -0.04 2.03 1.98 2ci6A1 PRO 258 HD2 -0.05 0.08 0.18 -0.04 3.68 3.85 2ci6A1 PRO 258 HD3 -0.02 0.29 -0.02 -0.04 3.65 3.86 2ci6A1 VAL 259 H -0.14 0.68 0.28 -0.55 8.24 8.51 2ci6A1 VAL 259 HA -0.02 0.11 0.91 -0.75 4.13 4.38 2ci6A1 VAL 259 HB 0.02 -0.02 0.00 -0.04 2.12 2.08 2ci6A1 VAL 259 HG13 0.16 0.02 -0.12 -0.04 0.97 0.99 2ci6A1 VAL 259 HG23 -0.06 0.06 -0.26 -0.04 0.95 0.64 2ci6A1 SER 260 H 0.02 0.17 0.11 -0.55 8.46 8.22 2ci6A1 SER 260 HA 0.04 -0.06 0.55 -0.75 4.49 4.27 2ci6A1 SER 260 HB2 0.02 0.08 0.10 -0.04 3.95 4.11 2ci6A1 SER 260 HB3 0.02 -0.13 0.08 -0.04 3.93 3.87 2ci6A1 ASN 261 H 0.06 -0.09 0.25 -0.55 8.53 8.21 2ci6A1 ASN 261 HA 0.04 0.12 0.50 -0.75 4.76 4.66 2ci6A1 ASN 261 HB2 0.06 0.23 -0.40 -0.04 2.88 2.73 2ci6A1 ASN 261 HB3 0.09 -0.00 -0.09 -0.04 2.79 2.74 2ci6A1 ASN 261 HD21 0.03 0.28 -0.28 -0.04 7.03 7.03 2ci6A1 ASN 261 HD22 0.06 -0.06 -0.07 -0.04 7.74 7.62 2ci6A1 SER 262 H 0.04 -0.01 0.18 -0.55 8.46 8.12 2ci6A1 SER 262 HA 0.05 0.13 0.35 -0.75 4.49 4.27 2ci6A1 SER 262 HB2 0.01 0.11 0.06 -0.04 3.95 4.09 2ci6A1 SER 262 HB3 0.01 -0.01 0.15 -0.04 3.93 4.05 2ci6A1 GLU 263 H 0.03 0.04 -0.26 -0.55 8.60 7.86 2ci6A1 GLU 263 HA 0.04 0.16 0.48 -0.75 4.29 4.21 2ci6A1 GLU 263 HB2 0.02 0.00 -0.00 -0.04 2.09 2.07 2ci6A1 GLU 263 HB3 0.04 0.03 -0.05 -0.04 1.99 1.96 2ci6A1 GLU 263 HG2 0.01 -0.03 -0.08 -0.04 2.34 2.21 2ci6A1 GLU 263 HG3 0.00 0.02 -0.05 -0.04 2.34 2.28 2ci6A1 LEU 264 H 0.06 0.11 -0.11 -0.55 8.37 7.88 2ci6A1 LEU 264 HA 0.16 0.07 0.41 -0.75 4.35 4.23 2ci6A1 LEU 264 HB2 0.09 0.14 0.04 -0.04 1.64 1.87 2ci6A1 LEU 264 HB3 0.29 -0.01 -0.03 -0.04 1.64 1.85 2ci6A1 LEU 264 HG 0.08 0.10 -0.06 -0.04 1.64 1.72 2ci6A1 LEU 264 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 2ci6A1 LEU 264 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 2ci6A1 GLU 265 H 0.07 0.41 -0.24 -0.55 8.60 8.29 2ci6A1 GLU 265 HA 0.02 0.09 0.36 -0.75 4.29 4.00 2ci6A1 GLU 265 HB2 0.08 0.04 0.03 -0.04 2.09 2.20 2ci6A1 GLU 265 HB3 0.08 0.07 0.03 -0.04 1.99 2.12 2ci6A1 GLU 265 HG2 0.08 0.03 -0.17 -0.04 2.34 2.24 2ci6A1 GLU 265 HG3 0.05 -0.06 0.02 -0.04 2.34 2.31 2ci6A1 LYS 266 H 0.06 0.28 -0.51 -0.55 8.42 7.70 2ci6A1 LYS 266 HA 0.04 0.04 0.34 -0.75 4.32 3.98 2ci6A1 LYS 266 HB2 0.06 0.19 0.08 -0.04 1.87 2.15 2ci6A1 LYS 266 HB3 0.04 0.04 -0.02 -0.04 1.79 1.82 2ci6A1 LYS 266 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.43 2ci6A1 LYS 266 HG3 0.04 0.17 0.11 -0.04 1.46 1.74 2ci6A1 LYS 266 HD2 0.04 -0.13 -0.04 -0.04 1.69 1.52 2ci6A1 LYS 266 HD3 0.03 -0.02 -0.46 -0.04 1.68 1.18 2ci6A1 LYS 266 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2ci6A1 LYS 266 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.87 2ci6A1 VAL 267 H 0.09 0.34 -0.40 -0.55 8.24 7.72 2ci6A1 VAL 267 HA 0.06 0.26 0.88 -0.75 4.13 4.58 2ci6A1 VAL 267 HB 0.18 -0.04 0.18 -0.04 2.12 2.40 2ci6A1 VAL 267 HG13 0.09 0.01 -0.07 -0.04 0.97 0.95 2ci6A1 VAL 267 HG23 0.27 -0.01 0.03 -0.04 0.95 1.21 2ci6A1 ASP 268 H -0.00 0.52 -0.43 -0.55 8.40 7.94 2ci6A1 ASP 268 HA -0.06 0.06 0.27 -0.75 4.63 4.15 2ci6A1 ASP 268 HB2 -0.11 0.26 0.09 -0.04 2.71 2.91 2ci6A1 ASP 268 HB3 -0.13 -0.15 0.20 -0.04 2.70 2.58 2ci6A1 GLY 269 H -0.10 0.59 -0.15 -0.55 8.43 8.23 2ci6A1 GLY 269 HA2 -0.77 0.05 0.67 -0.51 4.01 3.46 2ci6A1 GLY 269 HA3 -0.35 -0.00 0.13 -0.51 4.01 3.27 2ci6A1 LEU 270 H -0.15 0.08 0.09 -0.55 8.37 7.84 2ci6A1 LEU 270 HA 0.00 0.21 0.75 -0.75 4.35 4.56 2ci6A1 LEU 270 HB2 -0.02 -0.07 0.06 -0.04 1.64 1.57 2ci6A1 LEU 270 HB3 0.00 0.03 0.18 -0.04 1.64 1.82 2ci6A1 LEU 270 HG -0.05 0.02 -0.18 -0.04 1.64 1.39 2ci6A1 LEU 270 HD13 -0.01 0.04 0.08 -0.04 0.93 1.00 2ci6A1 LEU 270 HD23 0.00 0.04 -0.14 -0.04 0.89 0.75 2ci6A1 LEU 271 H 0.04 0.28 0.06 -0.55 8.37 8.20 2ci6A1 LEU 271 HA 0.13 0.10 0.32 -0.75 4.35 4.13 2ci6A1 LEU 271 HB2 0.08 0.08 -0.09 -0.04 1.64 1.66 2ci6A1 LEU 271 HB3 0.16 0.05 -0.14 -0.04 1.64 1.67 2ci6A1 LEU 271 HG 0.07 -0.07 -0.02 -0.04 1.64 1.58 2ci6A1 LEU 271 HD13 0.04 0.05 -0.17 -0.04 0.93 0.81 2ci6A1 LEU 271 HD23 0.16 0.01 -0.17 -0.04 0.89 0.85 2ci6A1 THR 272 H 0.06 0.10 -0.16 -0.55 8.28 7.74 2ci6A1 THR 272 HA 0.11 0.16 0.33 -0.75 4.39 4.24 2ci6A1 THR 272 HB 0.05 0.08 0.07 -0.04 4.32 4.47 2ci6A1 THR 272 HG23 0.04 -0.00 0.04 -0.04 1.22 1.26 2ci6A1 CYS 273 H 0.04 0.01 -0.46 -0.55 8.50 7.54 2ci6A1 CYS 273 HA 0.07 0.01 0.29 -0.75 4.58 4.19 2ci6A1 CYS 273 HB2 -0.00 0.14 -0.02 -0.04 2.97 3.04 2ci6A1 CYS 273 HB3 -0.08 -0.02 0.08 -0.04 2.97 2.91 2ci6A1 SER 274 H 0.13 0.32 -0.41 -0.55 8.46 7.95 2ci6A1 SER 274 HA 0.19 0.17 0.89 -0.75 4.49 4.98 2ci6A1 SER 274 HB2 -0.41 0.09 0.04 -0.04 3.95 3.63 2ci6A1 SER 274 HB3 -0.10 -0.02 0.20 -0.04 3.93 3.96 2ci6A1 SER 275 H 0.17 0.45 -0.21 -0.55 8.46 8.32 2ci6A1 SER 275 HA 0.14 0.28 0.70 -0.75 4.49 4.86 2ci6A1 SER 275 HB2 0.08 -0.03 -0.06 -0.04 3.95 3.91 2ci6A1 SER 275 HB3 0.28 0.04 -0.20 -0.04 3.93 4.01 2ci6A1 VAL 276 H 0.07 0.55 0.26 -0.55 8.24 8.57 2ci6A1 VAL 276 HA 0.05 0.19 0.95 -0.75 4.13 4.56 2ci6A1 VAL 276 HB 0.04 -0.09 0.12 -0.04 2.12 2.15 2ci6A1 VAL 276 HG13 0.02 0.02 -0.19 -0.04 0.97 0.78 2ci6A1 VAL 276 HG23 0.05 -0.01 -0.29 -0.04 0.95 0.66 2ci6A1 LEU 277 H 0.02 0.17 0.11 -0.55 8.37 8.13 2ci6A1 LEU 277 HA 0.01 0.18 0.79 -0.75 4.35 4.58 2ci6A1 LEU 277 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.70 2ci6A1 LEU 277 HB3 -0.02 0.07 -0.00 -0.04 1.64 1.64 2ci6A1 LEU 277 HG -0.00 -0.08 -0.11 -0.04 1.64 1.40 2ci6A1 LEU 277 HD13 -0.05 0.01 -0.03 -0.04 0.93 0.82 2ci6A1 LEU 277 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 2ci6A1 ILE 278 H 0.03 0.67 0.38 -0.55 8.25 8.78 2ci6A1 ILE 278 HA 0.00 0.17 0.82 -0.75 4.18 4.42 2ci6A1 ILE 278 HB 0.03 -0.07 -0.05 -0.04 1.89 1.76 2ci6A1 ILE 278 HG12 -0.00 0.07 -0.23 -0.04 1.49 1.28 2ci6A1 ILE 278 HG13 0.02 -0.06 -0.90 -0.04 1.21 0.22 2ci6A1 ILE 278 HG23 -0.05 0.01 -0.25 -0.04 0.93 0.61 2ci6A1 ILE 278 HD13 0.00 -0.01 -0.22 -0.04 0.88 0.61 2ci6A1 ASN 279 H 0.00 0.30 0.08 -0.55 8.53 8.36 2ci6A1 ASN 279 HA 0.04 -0.10 0.93 -0.75 4.76 4.88 2ci6A1 ASN 279 HB2 0.01 0.20 0.02 -0.04 2.88 3.07 2ci6A1 ASN 279 HB3 0.02 -0.03 0.20 -0.04 2.79 2.94 2ci6A1 ASN 279 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 2ci6A1 ASN 279 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.69 2ci6A1 LYS 280 H 0.07 0.01 -0.03 -0.55 8.42 7.92 2ci6A1 LYS 280 HA -0.02 0.12 0.67 -0.75 4.32 4.33 2ci6A1 LYS 280 HB2 -0.24 -0.17 -0.12 -0.04 1.87 1.30 2ci6A1 LYS 280 HB3 -0.15 0.04 0.02 -0.04 1.79 1.67 2ci6A1 LYS 280 HG2 -0.19 -0.05 -0.00 -0.04 1.46 1.18 2ci6A1 LYS 280 HG3 -0.06 0.04 0.03 -0.04 1.46 1.43 2ci6A1 LYS 280 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 2ci6A1 LYS 280 HD3 -0.11 -0.05 -0.08 -0.04 1.68 1.39 2ci6A1 LYS 280 HE2 -0.04 0.06 -0.00 -0.04 2.99 2.97 2ci6A1 LYS 280 HE3 -0.06 0.13 0.06 -0.04 2.99 3.08