============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 8 1.040 2.344 5.140 -8.184 -99.200 -91.000 TRP6 8 1.020 3.822 6.364 -6.831 -99.200 -91.000 TYR 9 0.840 1.212 11.715 -2.069 -99.200 -91.000 HIS 10 0.900 -5.435 7.078 -4.709 -99.200 -91.000 HIS 12 0.900 -1.950 14.851 3.874 -99.200 -91.000 TRP 29 1.040 -2.607 -9.985 -7.503 -99.200 -91.000 TRP6 29 1.020 -1.907 -10.587 -5.345 -99.200 -91.000 PHE 31 1.000 1.148 0.828 -6.802 -99.200 -91.000 PHE 43 1.000 5.045 10.031 2.236 -99.200 -91.000 HIS 64 0.900 -4.245 -0.259 5.015 -99.200 -91.000 TYR 74 0.840 10.460 7.997 0.956 -99.200 -91.000 PHE 82 1.000 13.155 0.744 -2.131 -99.200 -91.000 HIS 91 0.900 12.489 -3.559 -3.729 -99.200 -91.000 PHE 92 1.000 8.931 -3.639 -1.155 -99.200 -91.000 PHE 104 1.000 7.314 -12.563 -0.955 -99.200 -91.000 TYR 106 0.840 2.234 -11.788 -6.372 -99.200 -91.000 TYR 111 0.840 -8.436 3.193 -5.417 -99.200 -91.000 TYR 112 0.840 -4.246 5.564 -12.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6cA15 GLY 1 HA2 0.02 -0.11 0.22 -0.51 4.01 3.64 1x6cA15 GLY 1 HA3 0.02 -0.02 0.13 -0.51 4.01 3.63 1x6cA15 SER 2 H 0.03 0.06 0.09 -0.55 8.46 8.10 1x6cA15 SER 2 HA 0.02 0.26 0.85 -0.75 4.49 4.87 1x6cA15 SER 2 HB2 0.05 -0.03 0.01 -0.04 3.95 3.95 1x6cA15 SER 2 HB3 0.03 -0.11 -0.10 -0.04 3.93 3.71 1x6cA15 SER 3 H 0.01 0.21 0.02 -0.55 8.46 8.15 1x6cA15 SER 3 HA 0.01 0.14 0.83 -0.75 4.49 4.72 1x6cA15 SER 3 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 1x6cA15 SER 3 HB3 0.00 0.00 0.03 -0.04 3.93 3.92 1x6cA15 GLY 4 H 0.01 0.20 -0.06 -0.55 8.43 8.04 1x6cA15 GLY 4 HA2 -0.01 0.04 0.34 -0.51 4.01 3.86 1x6cA15 GLY 4 HA3 -0.02 0.20 0.86 -0.51 4.01 4.54 1x6cA15 SER 5 H -0.05 0.28 -0.05 -0.55 8.46 8.09 1x6cA15 SER 5 HA -0.03 -0.07 0.40 -0.75 4.49 4.03 1x6cA15 SER 5 HB2 -0.06 0.12 -0.34 -0.04 3.95 3.63 1x6cA15 SER 5 HB3 -0.16 0.11 0.02 -0.04 3.93 3.85 1x6cA15 SER 6 H -0.09 0.03 0.08 -0.55 8.46 7.93 1x6cA15 SER 6 HA -0.20 0.14 0.30 -0.75 4.49 3.98 1x6cA15 SER 6 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.90 1x6cA15 SER 6 HB3 -1.02 -0.09 0.08 -0.04 3.93 2.87 1x6cA15 GLY 7 H -0.56 0.19 -0.00 -0.55 8.43 7.51 1x6cA15 GLY 7 HA2 -0.58 0.11 0.74 -0.51 4.01 3.78 1x6cA15 GLY 7 HA3 -0.28 0.12 0.35 -0.51 4.01 3.70 1x6cA15 TRP 8 H -1.19 0.02 0.02 -0.55 7.97 6.27 1x6cA15 TRP 8 HA -0.47 0.40 0.91 -0.75 4.62 4.70 1x6cA15 TRP 8 HB2 -0.32 -0.18 0.09 -0.04 3.23 2.77 1x6cA15 TRP 8 HB3 -0.54 0.12 0.11 -0.04 3.23 2.88 1x6cA15 TRP 8 HD1 0.11 0.14 -0.06 -0.04 7.22 7.37 1x6cA15 TRP 8 HE1 0.18 0.06 -0.03 -0.04 10.20 10.37 1x6cA15 TRP 8 HE3 0.07 0.07 -0.08 -0.04 7.59 7.61 1x6cA15 TRP 8 HZ2 0.02 -0.05 -0.01 -0.04 7.44 7.37 1x6cA15 TRP 8 HZ3 -0.04 0.02 -0.07 -0.04 7.13 6.99 1x6cA15 TRP 8 HH2 -0.09 -0.17 -0.13 -0.04 7.19 6.77 1x6cA15 TYR 9 H 0.15 -0.06 0.03 -0.55 8.29 7.86 1x6cA15 TYR 9 HA 0.27 0.15 0.52 -0.75 4.56 4.74 1x6cA15 TYR 9 HB2 0.19 -0.08 0.10 -0.04 3.06 3.23 1x6cA15 TYR 9 HB3 -0.04 0.07 0.15 -0.04 2.98 3.12 1x6cA15 TYR 9 HD2 0.10 0.01 -0.10 -0.04 7.15 7.13 1x6cA15 TYR 9 HE2 0.28 0.03 -0.09 -0.04 6.85 7.03 1x6cA15 HIS 10 H 0.11 0.62 0.54 -0.55 8.41 9.13 1x6cA15 HIS 10 HA -0.07 0.11 0.45 -0.75 4.63 4.37 1x6cA15 HIS 10 HB2 -0.05 -0.03 0.10 -0.04 3.26 3.24 1x6cA15 HIS 10 HB3 -0.03 -0.05 -0.01 -0.04 3.20 3.06 1x6cA15 HIS 10 HD2 0.03 -0.03 0.20 -0.04 6.97 7.13 1x6cA15 HIS 10 HE1 -0.48 -0.16 -0.33 -0.04 7.75 6.74 1x6cA15 GLY 11 H -0.69 0.09 -0.05 -0.55 8.43 7.24 1x6cA15 GLY 11 HA2 -1.00 0.02 0.22 -0.51 4.01 2.73 1x6cA15 GLY 11 HA3 -0.20 0.23 0.81 -0.51 4.01 4.34 1x6cA15 HIS 12 H 0.08 0.23 0.09 -0.55 8.41 8.27 1x6cA15 HIS 12 HA -0.02 0.11 0.68 -0.75 4.63 4.65 1x6cA15 HIS 12 HB2 0.01 0.01 0.18 -0.04 3.26 3.42 1x6cA15 HIS 12 HB3 0.00 0.02 0.03 -0.04 3.20 3.21 1x6cA15 HIS 12 HD2 -0.01 0.07 -0.11 -0.04 6.97 6.88 1x6cA15 HIS 12 HE1 0.08 0.02 -0.01 -0.04 7.75 7.79 1x6cA15 MET 13 H -0.01 0.30 0.21 -0.55 8.47 8.42 1x6cA15 MET 13 HA 0.03 0.23 0.89 -0.75 4.52 4.91 1x6cA15 MET 13 HB2 -0.00 0.04 -0.21 -0.04 2.15 1.94 1x6cA15 MET 13 HB3 -0.01 -0.02 -0.07 -0.04 2.03 1.88 1x6cA15 MET 13 HG2 -0.01 -0.01 -0.16 -0.04 2.63 2.40 1x6cA15 MET 13 HG3 -0.01 0.05 -0.02 -0.04 2.56 2.54 1x6cA15 MET 13 HE3 -0.14 0.02 -0.10 -0.04 2.10 1.85 1x6cA15 SER 14 H 0.01 0.19 0.10 -0.55 8.46 8.21 1x6cA15 SER 14 HA 0.00 0.16 0.67 -0.75 4.49 4.58 1x6cA15 SER 14 HB2 0.01 0.12 0.11 -0.04 3.95 4.14 1x6cA15 SER 14 HB3 -0.00 -0.17 0.05 -0.04 3.93 3.76 1x6cA15 GLY 15 H -0.02 0.21 0.17 -0.55 8.43 8.24 1x6cA15 GLY 15 HA2 0.00 0.08 0.27 -0.51 4.01 3.85 1x6cA15 GLY 15 HA3 -0.12 0.08 0.32 -0.51 4.01 3.78 1x6cA15 GLY 16 H -0.05 0.11 -0.13 -0.55 8.43 7.82 1x6cA15 GLY 16 HA2 -0.03 0.08 0.30 -0.51 4.01 3.86 1x6cA15 GLY 16 HA3 -0.03 0.07 0.23 -0.51 4.01 3.78 1x6cA15 GLN 17 H -0.01 0.09 -0.54 -0.55 8.47 7.47 1x6cA15 GLN 17 HA -0.01 0.07 0.39 -0.75 4.36 4.06 1x6cA15 GLN 17 HB2 -0.00 -0.11 0.18 -0.04 2.15 2.17 1x6cA15 GLN 17 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 1x6cA15 GLN 17 HG2 0.01 0.04 -0.03 -0.04 2.40 2.38 1x6cA15 GLN 17 HG3 -0.00 0.01 0.01 -0.04 2.39 2.38 1x6cA15 GLN 17 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 1x6cA15 GLN 17 HE22 0.02 0.05 0.00 -0.04 7.69 7.72 1x6cA15 ALA 18 H -0.01 0.46 -0.02 -0.55 8.40 8.29 1x6cA15 ALA 18 HA -0.13 0.00 0.28 -0.75 4.34 3.74 1x6cA15 ALA 18 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.36 1x6cA15 GLU 19 H 0.05 0.47 -0.39 -0.55 8.60 8.19 1x6cA15 GLU 19 HA -0.07 -0.00 0.26 -0.75 4.29 3.73 1x6cA15 GLU 19 HB2 0.04 0.12 0.06 -0.04 2.09 2.27 1x6cA15 GLU 19 HB3 0.00 0.03 -0.08 -0.04 1.99 1.90 1x6cA15 GLU 19 HG2 0.13 -0.05 -0.07 -0.04 2.34 2.31 1x6cA15 GLU 19 HG3 0.35 -0.05 -0.10 -0.04 2.34 2.50 1x6cA15 THR 20 H -0.03 0.45 -0.07 -0.55 8.28 8.08 1x6cA15 THR 20 HA -0.04 0.03 0.51 -0.75 4.39 4.14 1x6cA15 THR 20 HB -0.02 0.06 0.24 -0.04 4.32 4.56 1x6cA15 THR 20 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1x6cA15 LEU 21 H -0.08 0.78 -0.07 -0.55 8.37 8.46 1x6cA15 LEU 21 HA 0.02 0.04 0.39 -0.75 4.35 4.04 1x6cA15 LEU 21 HB2 -0.17 -0.02 0.06 -0.04 1.64 1.46 1x6cA15 LEU 21 HB3 0.01 0.00 -0.09 -0.04 1.64 1.52 1x6cA15 LEU 21 HG 0.05 0.01 -0.08 -0.04 1.64 1.58 1x6cA15 LEU 21 HD13 -0.01 -0.02 -0.41 -0.04 0.93 0.45 1x6cA15 LEU 21 HD23 0.17 0.00 -0.09 -0.04 0.89 0.93 1x6cA15 LEU 22 H -0.34 1.00 0.06 -0.55 8.37 8.54 1x6cA15 LEU 22 HA -0.59 0.00 0.32 -0.75 4.35 3.33 1x6cA15 LEU 22 HB2 -0.26 0.07 0.02 -0.04 1.64 1.43 1x6cA15 LEU 22 HB3 -0.24 0.02 -0.06 -0.04 1.64 1.31 1x6cA15 LEU 22 HG -0.59 -0.08 -0.06 -0.04 1.64 0.86 1x6cA15 LEU 22 HD13 -0.26 0.02 -0.36 -0.04 0.93 0.30 1x6cA15 LEU 22 HD23 -0.35 0.01 -0.11 -0.04 0.89 0.41 1x6cA15 GLN 23 H -0.13 0.38 -0.46 -0.55 8.47 7.71 1x6cA15 GLN 23 HA -0.09 0.03 0.46 -0.75 4.36 4.01 1x6cA15 GLN 23 HB2 -0.06 0.03 0.23 -0.04 2.15 2.31 1x6cA15 GLN 23 HB3 -0.05 -0.08 -0.02 -0.04 2.02 1.83 1x6cA15 GLN 23 HG2 -0.08 -0.01 -0.00 -0.04 2.40 2.27 1x6cA15 GLN 23 HG3 -0.09 0.12 0.05 -0.04 2.39 2.43 1x6cA15 GLN 23 HE21 -0.06 0.22 -0.32 -0.04 6.97 6.78 1x6cA15 GLN 23 HE22 -0.04 -0.10 -0.15 -0.04 7.69 7.37 1x6cA15 ALA 24 H -0.04 0.99 0.06 -0.55 8.40 8.85 1x6cA15 ALA 24 HA -0.00 -0.06 0.32 -0.75 4.34 3.84 1x6cA15 ALA 24 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 1x6cA15 LYS 25 H -0.00 0.31 -0.69 -0.55 8.42 7.47 1x6cA15 LYS 25 HA 0.08 0.03 0.57 -0.75 4.32 4.25 1x6cA15 LYS 25 HB2 0.24 0.08 0.07 -0.04 1.87 2.22 1x6cA15 LYS 25 HB3 0.06 0.02 0.14 -0.04 1.79 1.97 1x6cA15 LYS 25 HG2 0.25 -0.03 0.02 -0.04 1.46 1.66 1x6cA15 LYS 25 HG3 0.12 -0.04 0.03 -0.04 1.46 1.53 1x6cA15 LYS 25 HD2 0.13 0.04 0.01 -0.04 1.69 1.83 1x6cA15 LYS 25 HD3 0.30 -0.01 -0.01 -0.04 1.68 1.91 1x6cA15 LYS 25 HE2 0.09 0.00 0.04 -0.04 2.99 3.08 1x6cA15 LYS 25 HE3 0.10 -0.02 0.03 -0.04 2.99 3.05 1x6cA15 GLY 26 H -0.04 0.61 0.13 -0.55 8.43 8.58 1x6cA15 GLY 26 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 1x6cA15 GLY 26 HA3 -0.02 0.11 0.67 -0.51 4.01 4.26 1x6cA15 GLU 27 H 0.02 0.03 -0.48 -0.55 8.60 7.62 1x6cA15 GLU 27 HA 0.02 0.06 0.32 -0.75 4.29 3.94 1x6cA15 GLU 27 HB2 0.08 -0.06 0.07 -0.04 2.09 2.14 1x6cA15 GLU 27 HB3 0.09 0.05 -0.09 -0.04 1.99 2.00 1x6cA15 GLU 27 HG2 0.08 0.01 -0.00 -0.04 2.34 2.39 1x6cA15 GLU 27 HG3 0.06 0.04 -0.02 -0.04 2.34 2.37 1x6cA15 PRO 28 HA -0.31 0.12 0.42 -0.51 4.44 4.17 1x6cA15 PRO 28 HB2 -0.63 -0.06 -0.02 -0.04 2.28 1.53 1x6cA15 PRO 28 HB3 -0.39 0.04 0.06 -0.04 2.02 1.69 1x6cA15 PRO 28 HG2 -0.02 -0.03 0.10 -0.04 2.03 2.04 1x6cA15 PRO 28 HG3 -0.09 0.03 0.10 -0.04 2.03 2.03 1x6cA15 PRO 28 HD2 0.02 0.01 0.20 -0.04 3.68 3.87 1x6cA15 PRO 28 HD3 -0.04 0.22 0.19 -0.04 3.65 3.99 1x6cA15 TRP 29 H -0.37 0.79 0.34 -0.55 7.97 8.18 1x6cA15 TRP 29 HA 0.01 0.05 0.46 -0.75 4.62 4.39 1x6cA15 TRP 29 HB2 0.09 0.23 0.32 -0.04 3.23 3.83 1x6cA15 TRP 29 HB3 0.12 -0.07 0.25 -0.04 3.23 3.49 1x6cA15 TRP 29 HD1 0.10 0.07 -0.09 -0.04 7.22 7.25 1x6cA15 TRP 29 HE1 0.11 0.02 -0.00 -0.04 10.20 10.29 1x6cA15 TRP 29 HE3 -0.09 0.26 0.18 -0.04 7.59 7.90 1x6cA15 TRP 29 HZ2 -0.04 0.06 0.03 -0.04 7.44 7.46 1x6cA15 TRP 29 HZ3 -0.30 0.01 0.15 -0.04 7.13 6.95 1x6cA15 TRP 29 HH2 -0.30 0.14 0.10 -0.04 7.19 7.09 1x6cA15 THR 30 H 0.07 0.22 0.15 -0.55 8.28 8.17 1x6cA15 THR 30 HA 0.23 0.48 1.05 -0.75 4.39 5.39 1x6cA15 THR 30 HB -0.00 -0.02 0.16 -0.04 4.32 4.42 1x6cA15 THR 30 HG23 0.14 0.01 -0.21 -0.04 1.22 1.12 1x6cA15 PHE 31 H 0.40 0.32 0.11 -0.55 8.34 8.62 1x6cA15 PHE 31 HA -0.06 0.39 1.06 -0.75 4.62 5.25 1x6cA15 PHE 31 HB2 -0.10 -0.05 -0.10 -0.04 3.15 2.86 1x6cA15 PHE 31 HB3 -0.01 0.01 -0.15 -0.04 3.06 2.86 1x6cA15 PHE 31 HD2 -0.14 0.05 -0.31 -0.04 7.28 6.85 1x6cA15 PHE 31 HE2 -0.66 -0.00 -0.19 -0.04 7.38 6.49 1x6cA15 PHE 31 HZ -0.42 -0.05 -0.10 -0.04 7.32 6.71 1x6cA15 LEU 32 H 0.01 0.29 0.17 -0.55 8.37 8.30 1x6cA15 LEU 32 HA -0.31 -0.00 0.60 -0.75 4.35 3.89 1x6cA15 LEU 32 HB2 0.33 0.13 0.20 -0.04 1.64 2.26 1x6cA15 LEU 32 HB3 0.02 0.12 -0.28 -0.04 1.64 1.46 1x6cA15 LEU 32 HG -0.11 0.00 0.03 -0.04 1.64 1.52 1x6cA15 LEU 32 HD13 0.03 -0.01 -0.39 -0.04 0.93 0.52 1x6cA15 LEU 32 HD23 -0.34 -0.00 -0.10 -0.04 0.89 0.40 1x6cA15 VAL 33 H 0.18 0.22 0.02 -0.55 8.24 8.11 1x6cA15 VAL 33 HA 0.08 0.29 0.96 -0.75 4.13 4.72 1x6cA15 VAL 33 HB 0.57 -0.11 -0.01 -0.04 2.12 2.53 1x6cA15 VAL 33 HG13 0.19 0.01 -0.07 -0.04 0.97 1.06 1x6cA15 VAL 33 HG23 -0.46 0.00 -0.13 -0.04 0.95 0.32 1x6cA15 ARG 34 H 0.15 0.68 0.41 -0.55 8.46 9.15 1x6cA15 ARG 34 HA -0.09 0.05 0.94 -0.75 4.34 4.49 1x6cA15 ARG 34 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.97 1x6cA15 ARG 34 HB3 0.02 -0.00 -0.22 -0.04 1.80 1.55 1x6cA15 ARG 34 HG2 0.07 0.11 0.00 -0.04 1.67 1.81 1x6cA15 ARG 34 HG3 0.05 0.04 -0.31 -0.04 1.67 1.41 1x6cA15 ARG 34 HD2 0.02 0.02 -0.27 -0.04 3.22 2.94 1x6cA15 ARG 34 HD3 0.02 0.00 -0.18 -0.04 3.22 3.02 1x6cA15 GLU 35 H -0.15 0.81 0.34 -0.55 8.60 9.05 1x6cA15 GLU 35 HA -0.02 0.06 0.69 -0.75 4.29 4.26 1x6cA15 GLU 35 HB2 -0.39 -0.07 -0.08 -0.04 2.09 1.52 1x6cA15 GLU 35 HB3 -0.50 0.03 -0.06 -0.04 1.99 1.42 1x6cA15 GLU 35 HG2 -0.55 0.18 0.13 -0.04 2.34 2.06 1x6cA15 GLU 35 HG3 -0.09 -0.06 -0.01 -0.04 2.34 2.14 1x6cA15 SER 36 H -0.18 0.65 0.41 -0.55 8.46 8.80 1x6cA15 SER 36 HA -0.01 0.00 0.54 -0.75 4.49 4.27 1x6cA15 SER 36 HB2 -0.05 0.07 -0.30 -0.04 3.95 3.63 1x6cA15 SER 36 HB3 -0.04 0.13 -0.01 -0.04 3.93 3.98 1x6cA15 LEU 37 H -0.00 0.00 0.19 -0.55 8.37 8.02 1x6cA15 LEU 37 HA 0.05 0.25 0.70 -0.75 4.35 4.59 1x6cA15 LEU 37 HB2 0.00 -0.13 0.16 -0.04 1.64 1.64 1x6cA15 LEU 37 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 1x6cA15 LEU 37 HG 0.05 0.13 -0.10 -0.04 1.64 1.68 1x6cA15 LEU 37 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.79 1x6cA15 LEU 37 HD23 0.10 0.02 -0.10 -0.04 0.89 0.87 1x6cA15 SER 38 H -0.01 -0.01 0.11 -0.55 8.46 8.01 1x6cA15 SER 38 HA -0.01 0.13 0.39 -0.75 4.49 4.26 1x6cA15 SER 38 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.91 1x6cA15 SER 38 HB3 -0.01 0.07 0.02 -0.04 3.93 3.97 1x6cA15 GLN 39 H -0.01 -0.08 -0.60 -0.55 8.47 7.23 1x6cA15 GLN 39 HA -0.01 0.33 0.93 -0.75 4.36 4.86 1x6cA15 GLN 39 HB2 -0.01 -0.12 0.00 -0.04 2.15 1.98 1x6cA15 GLN 39 HB3 -0.01 -0.02 -0.06 -0.04 2.02 1.90 1x6cA15 GLN 39 HG2 -0.00 -0.05 -0.33 -0.04 2.40 1.98 1x6cA15 GLN 39 HG3 0.01 -0.01 -0.08 -0.04 2.39 2.26 1x6cA15 GLN 39 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.88 1x6cA15 GLN 39 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 1x6cA15 PRO 40 HA -0.01 0.13 0.58 -0.51 4.44 4.62 1x6cA15 PRO 40 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 1x6cA15 PRO 40 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1x6cA15 PRO 40 HG2 0.00 0.01 0.13 -0.04 2.03 2.13 1x6cA15 PRO 40 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 1x6cA15 PRO 40 HD2 -0.00 0.06 0.18 -0.04 3.68 3.87 1x6cA15 PRO 40 HD3 -0.00 0.33 -0.05 -0.04 3.65 3.89 1x6cA15 GLY 41 H -0.12 0.27 0.26 -0.55 8.43 8.30 1x6cA15 GLY 41 HA2 -0.08 -0.02 0.38 -0.51 4.01 3.77 1x6cA15 GLY 41 HA3 -0.02 0.20 0.85 -0.51 4.01 4.53 1x6cA15 ASP 42 H -0.10 0.22 -0.30 -0.55 8.40 7.67 1x6cA15 ASP 42 HA 0.08 0.13 0.73 -0.75 4.63 4.82 1x6cA15 ASP 42 HB2 -0.02 -0.04 0.03 -0.04 2.71 2.65 1x6cA15 ASP 42 HB3 0.07 0.14 0.19 -0.04 2.70 3.06 1x6cA15 PHE 43 H 0.30 0.39 0.34 -0.55 8.34 8.82 1x6cA15 PHE 43 HA 0.07 0.05 1.14 -0.75 4.62 5.13 1x6cA15 PHE 43 HB2 0.06 -0.04 0.04 -0.04 3.15 3.17 1x6cA15 PHE 43 HB3 0.08 0.05 0.04 -0.04 3.06 3.20 1x6cA15 PHE 43 HD2 0.26 -0.03 -0.12 -0.04 7.28 7.35 1x6cA15 PHE 43 HE2 0.25 0.02 -0.04 -0.04 7.38 7.58 1x6cA15 PHE 43 HZ 0.10 0.00 -0.04 -0.04 7.32 7.34 1x6cA15 VAL 44 H 0.18 1.03 0.42 -0.55 8.24 9.33 1x6cA15 VAL 44 HA 0.09 0.16 0.93 -0.75 4.13 4.55 1x6cA15 VAL 44 HB 0.09 0.04 -0.05 -0.04 2.12 2.15 1x6cA15 VAL 44 HG13 0.15 -0.03 -0.18 -0.04 0.97 0.87 1x6cA15 VAL 44 HG23 0.04 -0.04 -0.25 -0.04 0.95 0.66 1x6cA15 LEU 45 H 0.03 0.24 -0.08 -0.55 8.37 8.02 1x6cA15 LEU 45 HA 0.01 0.34 1.10 -0.75 4.35 5.05 1x6cA15 LEU 45 HB2 -0.05 -0.05 -0.11 -0.04 1.64 1.40 1x6cA15 LEU 45 HB3 -0.07 0.15 0.21 -0.04 1.64 1.88 1x6cA15 LEU 45 HG -0.05 0.00 -0.25 -0.04 1.64 1.30 1x6cA15 LEU 45 HD13 0.11 0.02 -0.17 -0.04 0.93 0.84 1x6cA15 LEU 45 HD23 -0.21 -0.00 -0.13 -0.04 0.89 0.51 1x6cA15 SER 46 H -0.04 0.40 0.16 -0.55 8.46 8.44 1x6cA15 SER 46 HA -0.30 0.32 0.92 -0.75 4.49 4.67 1x6cA15 SER 46 HB2 -0.20 0.03 0.02 -0.04 3.95 3.75 1x6cA15 SER 46 HB3 -0.49 0.03 -0.14 -0.04 3.93 3.29 1x6cA15 VAL 47 H -0.17 0.65 0.37 -0.55 8.24 8.53 1x6cA15 VAL 47 HA -0.00 0.43 1.03 -0.75 4.13 4.84 1x6cA15 VAL 47 HB -0.02 -0.02 -0.01 -0.04 2.12 2.03 1x6cA15 VAL 47 HG13 0.15 -0.02 -0.42 -0.04 0.97 0.65 1x6cA15 VAL 47 HG23 0.06 -0.01 -0.38 -0.04 0.95 0.58 1x6cA15 LEU 48 H -0.04 0.73 0.27 -0.55 8.37 8.78 1x6cA15 LEU 48 HA -0.16 0.15 0.82 -0.75 4.35 4.41 1x6cA15 LEU 48 HB2 -0.15 -0.04 0.11 -0.04 1.64 1.52 1x6cA15 LEU 48 HB3 -0.12 0.03 0.27 -0.04 1.64 1.79 1x6cA15 LEU 48 HG -0.19 0.09 -0.11 -0.04 1.64 1.40 1x6cA15 LEU 48 HD13 -0.15 0.05 -0.11 -0.04 0.93 0.68 1x6cA15 LEU 48 HD23 -0.12 0.04 -0.26 -0.04 0.89 0.52 1x6cA15 SER 49 H -0.20 0.35 0.17 -0.55 8.46 8.23 1x6cA15 SER 49 HA -0.71 0.08 0.62 -0.75 4.49 3.72 1x6cA15 SER 49 HB2 -0.19 0.01 0.07 -0.04 3.95 3.80 1x6cA15 SER 49 HB3 -0.15 0.04 -0.00 -0.04 3.93 3.78 1x6cA15 ASP 50 H -1.57 0.15 0.14 -0.55 8.40 6.58 1x6cA15 ASP 50 HA -0.54 0.24 0.66 -0.75 4.63 4.23 1x6cA15 ASP 50 HB2 -0.33 0.05 0.19 -0.04 2.71 2.57 1x6cA15 ASP 50 HB3 -1.45 -0.02 0.12 -0.04 2.70 1.31 1x6cA15 GLN 51 H -0.30 0.05 -0.73 -0.55 8.47 6.95 1x6cA15 GLN 51 HA -0.09 0.28 1.01 -0.75 4.36 4.80 1x6cA15 GLN 51 HB2 -0.10 -0.11 0.06 -0.04 2.15 1.97 1x6cA15 GLN 51 HB3 -0.05 0.12 -0.00 -0.04 2.02 2.04 1x6cA15 GLN 51 HG2 -0.02 0.13 -0.13 -0.04 2.40 2.34 1x6cA15 GLN 51 HG3 -0.01 -0.09 -0.12 -0.04 2.39 2.12 1x6cA15 GLN 51 HE21 0.02 0.04 -0.02 -0.04 6.97 6.98 1x6cA15 GLN 51 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1x6cA15 PRO 52 HA -0.07 0.13 0.43 -0.51 4.44 4.41 1x6cA15 PRO 52 HB2 -0.04 -0.34 0.08 -0.04 2.28 1.94 1x6cA15 PRO 52 HB3 -0.06 0.21 0.04 -0.04 2.02 2.17 1x6cA15 PRO 52 HG2 -0.03 -0.00 -0.05 -0.04 2.03 1.91 1x6cA15 PRO 52 HG3 -0.05 0.08 -0.02 -0.04 2.03 2.01 1x6cA15 PRO 52 HD2 -0.04 0.08 0.16 -0.04 3.68 3.83 1x6cA15 PRO 52 HD3 -0.08 0.35 0.12 -0.04 3.65 4.00 1x6cA15 LYS 53 H -0.04 0.14 0.10 -0.55 8.42 8.06 1x6cA15 LYS 53 HA -0.03 0.20 0.79 -0.75 4.32 4.52 1x6cA15 LYS 53 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.89 1x6cA15 LYS 53 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.77 1x6cA15 LYS 53 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1x6cA15 LYS 53 HG3 -0.04 0.24 0.06 -0.04 1.46 1.68 1x6cA15 LYS 53 HD2 -0.02 -0.04 0.00 -0.04 1.69 1.58 1x6cA15 LYS 53 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 1x6cA15 LYS 53 HE2 -0.03 0.18 0.05 -0.04 2.99 3.14 1x6cA15 LYS 53 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.90 1x6cA15 ALA 54 H -0.03 -0.09 0.12 -0.55 8.40 7.85 1x6cA15 ALA 54 HA -0.01 0.26 0.88 -0.75 4.34 4.71 1x6cA15 ALA 54 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 1x6cA15 GLY 55 H -0.03 -0.10 0.04 -0.55 8.43 7.80 1x6cA15 GLY 55 HA2 -0.02 0.05 0.20 -0.51 4.01 3.73 1x6cA15 GLY 55 HA3 -0.01 0.29 0.86 -0.51 4.01 4.64 1x6cA15 PRO 56 HA -0.02 0.08 0.62 -0.51 4.44 4.61 1x6cA15 PRO 56 HB2 -0.01 0.04 0.09 -0.04 2.28 2.36 1x6cA15 PRO 56 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1x6cA15 PRO 56 HG2 -0.01 0.04 0.13 -0.04 2.03 2.15 1x6cA15 PRO 56 HG3 -0.01 0.04 0.10 -0.04 2.03 2.13 1x6cA15 PRO 56 HD2 -0.01 0.18 0.13 -0.04 3.68 3.94 1x6cA15 PRO 56 HD3 -0.01 0.12 0.21 -0.04 3.65 3.93 1x6cA15 GLY 57 H -0.02 0.25 0.28 -0.55 8.43 8.40 1x6cA15 GLY 57 HA2 -0.01 0.02 0.30 -0.51 4.01 3.80 1x6cA15 GLY 57 HA3 -0.01 0.19 0.81 -0.51 4.01 4.49 1x6cA15 SER 58 H -0.02 0.35 0.06 -0.55 8.46 8.29 1x6cA15 SER 58 HA -0.02 0.28 0.98 -0.75 4.49 4.98 1x6cA15 SER 58 HB2 -0.03 0.10 0.14 -0.04 3.95 4.12 1x6cA15 SER 58 HB3 -0.02 0.07 -0.08 -0.04 3.93 3.85 1x6cA15 PRO 59 HA -0.05 0.15 0.56 -0.51 4.44 4.59 1x6cA15 PRO 59 HB2 -0.05 0.09 -0.09 -0.04 2.28 2.20 1x6cA15 PRO 59 HB3 -0.04 0.07 0.04 -0.04 2.02 2.06 1x6cA15 PRO 59 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 1x6cA15 PRO 59 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 1x6cA15 PRO 59 HD2 -0.03 -0.00 0.22 -0.04 3.68 3.83 1x6cA15 PRO 59 HD3 -0.03 0.21 0.24 -0.04 3.65 4.03 1x6cA15 LEU 60 H -0.08 0.19 0.17 -0.55 8.37 8.10 1x6cA15 LEU 60 HA -0.10 -0.04 0.50 -0.75 4.35 3.96 1x6cA15 LEU 60 HB2 -0.15 -0.01 0.13 -0.04 1.64 1.57 1x6cA15 LEU 60 HB3 -0.19 0.22 -0.01 -0.04 1.64 1.62 1x6cA15 LEU 60 HG -0.10 -0.04 0.05 -0.04 1.64 1.51 1x6cA15 LEU 60 HD13 -0.18 0.08 0.04 -0.04 0.93 0.82 1x6cA15 LEU 60 HD23 -0.12 -0.02 -0.44 -0.04 0.89 0.27 1x6cA15 ARG 61 H -0.09 0.34 0.24 -0.55 8.46 8.40 1x6cA15 ARG 61 HA -0.06 0.00 0.28 -0.75 4.34 3.81 1x6cA15 ARG 61 HB2 -0.07 0.16 0.13 -0.04 1.90 2.08 1x6cA15 ARG 61 HB3 -0.06 -0.03 -0.02 -0.04 1.80 1.64 1x6cA15 ARG 61 HG2 -0.03 -0.06 0.10 -0.04 1.67 1.64 1x6cA15 ARG 61 HG3 -0.04 0.02 0.04 -0.04 1.67 1.66 1x6cA15 ARG 61 HD2 -0.03 0.06 -0.00 -0.04 3.22 3.21 1x6cA15 ARG 61 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.11 1x6cA15 VAL 62 H -0.05 0.15 0.21 -0.55 8.24 8.00 1x6cA15 VAL 62 HA -0.14 0.27 0.98 -0.75 4.13 4.49 1x6cA15 VAL 62 HB -0.02 -0.08 0.03 -0.04 2.12 2.01 1x6cA15 VAL 62 HG13 -0.39 -0.04 -0.17 -0.04 0.97 0.32 1x6cA15 VAL 62 HG23 -0.10 0.03 -0.16 -0.04 0.95 0.67 1x6cA15 THR 63 H -0.19 0.53 0.23 -0.55 8.28 8.30 1x6cA15 THR 63 HA -0.03 0.13 0.97 -0.75 4.39 4.70 1x6cA15 THR 63 HB -0.07 0.11 0.10 -0.04 4.32 4.42 1x6cA15 THR 63 HG23 -0.06 0.00 -0.22 -0.04 1.22 0.90 1x6cA15 HIS 64 H 0.11 0.21 0.09 -0.55 8.41 8.27 1x6cA15 HIS 64 HA -0.04 0.23 0.78 -0.75 4.63 4.84 1x6cA15 HIS 64 HB2 -0.03 0.03 0.13 -0.04 3.26 3.35 1x6cA15 HIS 64 HB3 -0.03 -0.05 -0.09 -0.04 3.20 2.99 1x6cA15 HIS 64 HD2 -0.04 0.09 -0.15 -0.04 6.97 6.82 1x6cA15 HIS 64 HE1 -0.06 0.06 -0.09 -0.04 7.75 7.61 1x6cA15 ILE 65 H -0.04 1.18 0.31 -0.55 8.25 9.15 1x6cA15 ILE 65 HA -0.05 0.17 0.83 -0.75 4.18 4.38 1x6cA15 ILE 65 HB -0.13 0.01 0.20 -0.04 1.89 1.92 1x6cA15 ILE 65 HG12 -0.22 -0.01 -0.06 -0.04 1.49 1.16 1x6cA15 ILE 65 HG13 -0.10 0.00 -0.23 -0.04 1.21 0.83 1x6cA15 ILE 65 HG23 -0.24 0.03 -0.11 -0.04 0.93 0.57 1x6cA15 ILE 65 HD13 -0.12 0.01 -0.12 -0.04 0.88 0.61 1x6cA15 LYS 66 H 0.01 0.26 0.14 -0.55 8.42 8.28 1x6cA15 LYS 66 HA 0.05 0.00 0.55 -0.75 4.32 4.17 1x6cA15 LYS 66 HB2 0.02 0.05 0.14 -0.04 1.87 2.04 1x6cA15 LYS 66 HB3 0.04 0.04 -0.04 -0.04 1.79 1.79 1x6cA15 LYS 66 HG2 0.02 -0.03 -0.01 -0.04 1.46 1.40 1x6cA15 LYS 66 HG3 0.04 -0.10 -0.05 -0.04 1.46 1.30 1x6cA15 LYS 66 HD2 0.01 0.05 0.03 -0.04 1.69 1.74 1x6cA15 LYS 66 HD3 0.01 0.05 0.04 -0.04 1.68 1.74 1x6cA15 LYS 66 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1x6cA15 LYS 66 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.84 1x6cA15 VAL 67 H 0.11 0.78 0.44 -0.55 8.24 9.03 1x6cA15 VAL 67 HA 0.11 0.21 0.83 -0.75 4.13 4.53 1x6cA15 VAL 67 HB 0.21 -0.03 0.10 -0.04 2.12 2.36 1x6cA15 VAL 67 HG13 0.25 -0.05 -0.23 -0.04 0.97 0.90 1x6cA15 VAL 67 HG23 -0.01 0.02 -0.21 -0.04 0.95 0.71 1x6cA15 MET 68 H 0.15 1.07 0.40 -0.55 8.47 9.54 1x6cA15 MET 68 HA 0.12 0.10 0.88 -0.75 4.52 4.86 1x6cA15 MET 68 HB2 0.09 0.08 0.22 -0.04 2.15 2.50 1x6cA15 MET 68 HB3 0.06 -0.00 -0.02 -0.04 2.03 2.03 1x6cA15 MET 68 HG2 0.05 -0.01 -0.06 -0.04 2.63 2.57 1x6cA15 MET 68 HG3 0.07 -0.03 -0.24 -0.04 2.56 2.32 1x6cA15 MET 68 HE3 0.05 -0.02 -0.31 -0.04 2.10 1.77 1x6cA15 CYS 69 H 0.14 0.20 0.11 -0.55 8.50 8.40 1x6cA15 CYS 69 HA -0.13 0.36 0.85 -0.75 4.58 4.91 1x6cA15 CYS 69 HB2 0.34 -0.06 -0.04 -0.04 2.97 3.17 1x6cA15 CYS 69 HB3 0.15 0.06 0.15 -0.04 2.97 3.29 1x6cA15 GLU 70 H -0.05 0.83 0.25 -0.55 8.60 9.09 1x6cA15 GLU 70 HA -0.02 0.15 1.00 -0.75 4.29 4.67 1x6cA15 GLU 70 HB2 -0.01 -0.01 0.00 -0.04 2.09 2.04 1x6cA15 GLU 70 HB3 0.01 0.00 -0.14 -0.04 1.99 1.82 1x6cA15 GLU 70 HG2 0.01 0.05 -0.08 -0.04 2.34 2.28 1x6cA15 GLU 70 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 1x6cA15 GLY 71 H -0.03 0.18 0.15 -0.55 8.43 8.18 1x6cA15 GLY 71 HA2 -0.02 0.04 0.32 -0.51 4.01 3.84 1x6cA15 GLY 71 HA3 -0.03 0.10 0.38 -0.51 4.01 3.96 1x6cA15 GLY 72 H -0.07 0.04 -0.32 -0.55 8.43 7.53 1x6cA15 GLY 72 HA2 -0.12 -0.01 0.19 -0.51 4.01 3.56 1x6cA15 GLY 72 HA3 -0.06 0.06 0.38 -0.51 4.01 3.88 1x6cA15 ARG 73 H -0.14 0.22 -0.44 -0.55 8.46 7.54 1x6cA15 ARG 73 HA -0.08 0.39 1.07 -0.75 4.34 4.97 1x6cA15 ARG 73 HB2 -0.05 0.19 0.06 -0.04 1.90 2.06 1x6cA15 ARG 73 HB3 -0.03 -0.09 0.01 -0.04 1.80 1.64 1x6cA15 ARG 73 HG2 -0.03 -0.06 -0.05 -0.04 1.67 1.49 1x6cA15 ARG 73 HG3 -0.04 0.13 -0.43 -0.04 1.67 1.29 1x6cA15 ARG 73 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 1x6cA15 ARG 73 HD3 -0.04 -0.01 -0.05 -0.04 3.22 3.08 1x6cA15 TYR 74 H 0.21 0.50 0.29 -0.55 8.29 8.73 1x6cA15 TYR 74 HA 0.12 0.37 0.88 -0.75 4.56 5.17 1x6cA15 TYR 74 HB2 0.22 -0.07 -0.11 -0.04 3.06 3.06 1x6cA15 TYR 74 HB3 0.13 -0.04 -0.18 -0.04 2.98 2.85 1x6cA15 TYR 74 HD2 0.10 -0.02 -0.52 -0.04 7.15 6.67 1x6cA15 TYR 74 HE2 0.12 0.14 -0.09 -0.04 6.85 6.97 1x6cA15 THR 75 H 0.25 0.34 0.30 -0.55 8.28 8.62 1x6cA15 THR 75 HA 0.33 0.10 0.64 -0.75 4.39 4.70 1x6cA15 THR 75 HB 0.08 0.26 -0.02 -0.04 4.32 4.60 1x6cA15 THR 75 HG23 0.07 0.06 -0.00 -0.04 1.22 1.32 1x6cA15 VAL 76 H 0.25 0.20 0.15 -0.55 8.24 8.29 1x6cA15 VAL 76 HA 0.05 0.41 0.82 -0.75 4.13 4.66 1x6cA15 VAL 76 HB -0.14 0.05 0.10 -0.04 2.12 2.09 1x6cA15 VAL 76 HG13 -0.18 -0.00 -0.09 -0.04 0.97 0.65 1x6cA15 VAL 76 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.83 1x6cA15 GLY 77 H 0.10 -0.00 -0.30 -0.55 8.43 7.68 1x6cA15 GLY 77 HA2 0.05 0.04 0.23 -0.51 4.01 3.81 1x6cA15 GLY 77 HA3 0.04 0.21 0.85 -0.51 4.01 4.60 1x6cA15 GLY 78 H 0.12 -0.15 0.06 -0.55 8.43 7.91 1x6cA15 GLY 78 HA2 0.06 0.21 0.75 -0.51 4.01 4.52 1x6cA15 GLY 78 HA3 0.11 -0.02 0.31 -0.51 4.01 3.90 1x6cA15 LEU 79 H 0.03 0.09 0.16 -0.55 8.37 8.11 1x6cA15 LEU 79 HA -0.01 0.13 0.47 -0.75 4.35 4.19 1x6cA15 LEU 79 HB2 0.01 -0.04 0.17 -0.04 1.64 1.74 1x6cA15 LEU 79 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.58 1x6cA15 LEU 79 HG -0.00 0.02 0.02 -0.04 1.64 1.64 1x6cA15 LEU 79 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1x6cA15 LEU 79 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1x6cA15 GLU 80 H -0.04 -0.06 -0.02 -0.55 8.60 7.93 1x6cA15 GLU 80 HA -0.21 0.06 0.40 -0.75 4.29 3.79 1x6cA15 GLU 80 HB2 -0.23 -0.06 0.03 -0.04 2.09 1.79 1x6cA15 GLU 80 HB3 -0.53 0.09 0.09 -0.04 1.99 1.60 1x6cA15 GLU 80 HG2 -0.12 0.06 0.05 -0.04 2.34 2.29 1x6cA15 GLU 80 HG3 -0.07 -0.10 0.08 -0.04 2.34 2.21 1x6cA15 THR 81 H -0.52 0.13 0.22 -0.55 8.28 7.56 1x6cA15 THR 81 HA -0.26 0.36 0.86 -0.75 4.39 4.60 1x6cA15 THR 81 HB -0.09 -0.09 0.11 -0.04 4.32 4.21 1x6cA15 THR 81 HG23 -0.06 0.08 -0.25 -0.04 1.22 0.96 1x6cA15 PHE 82 H 0.09 0.25 0.34 -0.55 8.34 8.47 1x6cA15 PHE 82 HA 0.02 0.13 0.62 -0.75 4.62 4.64 1x6cA15 PHE 82 HB2 0.15 -0.06 -0.17 -0.04 3.15 3.03 1x6cA15 PHE 82 HB3 0.06 -0.12 -0.01 -0.04 3.06 2.95 1x6cA15 PHE 82 HD2 0.02 0.05 -0.20 -0.04 7.28 7.11 1x6cA15 PHE 82 HE2 -0.17 -0.04 -0.07 -0.04 7.38 7.06 1x6cA15 PHE 82 HZ -1.52 -0.04 -0.06 -0.04 7.32 5.66 1x6cA15 ASP 83 H 0.22 0.06 0.21 -0.55 8.40 8.34 1x6cA15 ASP 83 HA 0.12 0.41 0.93 -0.75 4.63 5.33 1x6cA15 ASP 83 HB2 0.11 -0.08 0.16 -0.04 2.71 2.86 1x6cA15 ASP 83 HB3 0.09 0.02 0.04 -0.04 2.70 2.82 1x6cA15 SER 84 H 0.20 0.02 0.16 -0.55 8.46 8.30 1x6cA15 SER 84 HA 0.16 0.35 1.00 -0.75 4.49 5.25 1x6cA15 SER 84 HB2 0.06 -0.14 0.08 -0.04 3.95 3.91 1x6cA15 SER 84 HB3 0.08 0.19 0.04 -0.04 3.93 4.20 1x6cA15 LEU 85 H -0.20 0.28 0.12 -0.55 8.37 8.02 1x6cA15 LEU 85 HA -0.46 0.13 0.31 -0.75 4.35 3.58 1x6cA15 LEU 85 HB2 -0.27 0.04 0.12 -0.04 1.64 1.50 1x6cA15 LEU 85 HB3 -0.17 0.01 -0.07 -0.04 1.64 1.37 1x6cA15 LEU 85 HG -0.76 0.05 -0.04 -0.04 1.64 0.84 1x6cA15 LEU 85 HD13 -0.37 -0.00 -0.07 -0.04 0.93 0.44 1x6cA15 LEU 85 HD23 -1.79 -0.00 -0.12 -0.04 0.89 -1.06 1x6cA15 THR 86 H 0.15 0.14 -0.18 -0.55 8.28 7.83 1x6cA15 THR 86 HA 0.29 0.08 0.40 -0.75 4.39 4.40 1x6cA15 THR 86 HB 0.15 0.04 0.06 -0.04 4.32 4.54 1x6cA15 THR 86 HG23 0.28 -0.00 -0.00 -0.04 1.22 1.45 1x6cA15 ASP 87 H 0.04 0.09 -0.28 -0.55 8.40 7.70 1x6cA15 ASP 87 HA 0.03 0.12 0.32 -0.75 4.63 4.35 1x6cA15 ASP 87 HB2 0.11 -0.14 0.18 -0.04 2.71 2.81 1x6cA15 ASP 87 HB3 0.24 0.05 -0.01 -0.04 2.70 2.94 1x6cA15 LEU 88 H -0.27 0.18 -0.72 -0.55 8.37 7.00 1x6cA15 LEU 88 HA -2.08 0.15 0.52 -0.75 4.35 2.19 1x6cA15 LEU 88 HB2 -0.47 -0.01 -0.09 -0.04 1.64 1.03 1x6cA15 LEU 88 HB3 -0.38 0.13 0.12 -0.04 1.64 1.47 1x6cA15 LEU 88 HG -0.36 0.00 -0.11 -0.04 1.64 1.13 1x6cA15 LEU 88 HD13 0.15 0.01 -0.32 -0.04 0.93 0.74 1x6cA15 LEU 88 HD23 -0.14 -0.01 -0.34 -0.04 0.89 0.36 1x6cA15 VAL 89 H -0.33 0.60 0.11 -0.55 8.24 8.08 1x6cA15 VAL 89 HA -0.29 0.06 0.41 -0.75 4.13 3.56 1x6cA15 VAL 89 HB -0.54 -0.01 0.13 -0.04 2.12 1.66 1x6cA15 VAL 89 HG13 -0.83 0.01 -0.21 -0.04 0.97 -0.09 1x6cA15 VAL 89 HG23 -0.59 -0.02 -0.10 -0.04 0.95 0.20 1x6cA15 GLU 90 H -0.13 0.91 -0.00 -0.55 8.60 8.83 1x6cA15 GLU 90 HA -0.08 0.08 0.35 -0.75 4.29 3.89 1x6cA15 GLU 90 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 1x6cA15 GLU 90 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1x6cA15 GLU 90 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.34 1x6cA15 GLU 90 HG3 0.12 -0.11 -0.04 -0.04 2.34 2.27 1x6cA15 HIS 91 H -0.11 0.11 -1.14 -0.55 8.41 6.72 1x6cA15 HIS 91 HA -0.09 0.13 0.67 -0.75 4.63 4.58 1x6cA15 HIS 91 HB2 0.05 0.10 0.13 -0.04 3.26 3.50 1x6cA15 HIS 91 HB3 -0.50 0.18 0.22 -0.04 3.20 3.05 1x6cA15 HIS 91 HD2 0.05 0.01 0.04 -0.04 6.97 7.03 1x6cA15 HIS 91 HE1 -0.51 -0.02 -0.04 -0.04 7.75 7.13 1x6cA15 PHE 92 H 0.06 0.47 0.07 -0.55 8.34 8.39 1x6cA15 PHE 92 HA -0.15 -0.01 0.56 -0.75 4.62 4.25 1x6cA15 PHE 92 HB2 -0.16 0.07 0.04 -0.04 3.15 3.07 1x6cA15 PHE 92 HB3 -0.07 -0.04 -0.05 -0.04 3.06 2.85 1x6cA15 PHE 92 HD2 -0.03 0.26 -0.09 -0.04 7.28 7.38 1x6cA15 PHE 92 HE2 0.13 -0.02 -0.03 -0.04 7.38 7.42 1x6cA15 PHE 92 HZ 0.18 -0.10 -0.02 -0.04 7.32 7.34 1x6cA15 LYS 93 H -0.11 0.25 -0.58 -0.55 8.42 7.43 1x6cA15 LYS 93 HA -0.16 -0.06 0.37 -0.75 4.32 3.72 1x6cA15 LYS 93 HB2 -0.14 -0.05 0.09 -0.04 1.87 1.73 1x6cA15 LYS 93 HB3 -0.10 0.02 -0.03 -0.04 1.79 1.65 1x6cA15 LYS 93 HG2 -0.30 0.21 0.06 -0.04 1.46 1.38 1x6cA15 LYS 93 HG3 -0.55 -0.06 -0.10 -0.04 1.46 0.71 1x6cA15 LYS 93 HD2 -0.21 -0.15 -0.15 -0.04 1.69 1.14 1x6cA15 LYS 93 HD3 -0.08 -0.09 -0.15 -0.04 1.68 1.32 1x6cA15 LYS 93 HE2 0.06 -0.07 -0.02 -0.04 2.99 2.92 1x6cA15 LYS 93 HE3 -0.01 0.14 0.03 -0.04 2.99 3.11 1x6cA15 LYS 94 H -0.13 0.06 -0.78 -0.55 8.42 7.02 1x6cA15 LYS 94 HA -0.12 0.22 0.86 -0.75 4.32 4.53 1x6cA15 LYS 94 HB2 -0.13 -0.02 -0.01 -0.04 1.87 1.67 1x6cA15 LYS 94 HB3 -0.10 0.02 -0.01 -0.04 1.79 1.65 1x6cA15 LYS 94 HG2 -0.11 -0.05 -0.16 -0.04 1.46 1.10 1x6cA15 LYS 94 HG3 -0.19 0.19 0.16 -0.04 1.46 1.57 1x6cA15 LYS 94 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.54 1x6cA15 LYS 94 HD3 -0.06 0.03 0.04 -0.04 1.68 1.65 1x6cA15 LYS 94 HE2 -0.10 0.04 0.15 -0.04 2.99 3.04 1x6cA15 LYS 94 HE3 -0.14 -0.04 0.09 -0.04 2.99 2.85 1x6cA15 THR 95 H -0.20 0.24 0.14 -0.55 8.28 7.91 1x6cA15 THR 95 HA -0.09 0.02 0.41 -0.75 4.39 3.97 1x6cA15 THR 95 HB -0.02 -0.01 0.07 -0.04 4.32 4.32 1x6cA15 THR 95 HG23 -0.38 0.01 0.11 -0.04 1.22 0.92 1x6cA15 GLY 96 H 0.14 -0.09 0.06 -0.55 8.43 8.00 1x6cA15 GLY 96 HA2 0.21 0.12 0.45 -0.51 4.01 4.29 1x6cA15 GLY 96 HA3 0.42 0.18 0.83 -0.51 4.01 4.93 1x6cA15 ILE 97 H 0.06 0.38 0.27 -0.55 8.25 8.41 1x6cA15 ILE 97 HA -0.05 0.16 0.96 -0.75 4.18 4.50 1x6cA15 ILE 97 HB -0.12 -0.03 0.01 -0.04 1.89 1.71 1x6cA15 ILE 97 HG12 -0.76 0.00 -0.07 -0.04 1.49 0.62 1x6cA15 ILE 97 HG13 -0.22 -0.01 -0.38 -0.04 1.21 0.56 1x6cA15 ILE 97 HG23 -0.20 0.04 -0.13 -0.04 0.93 0.60 1x6cA15 ILE 97 HD13 -0.24 -0.01 -0.14 -0.04 0.88 0.45 1x6cA15 GLU 98 H -0.33 0.13 0.13 -0.55 8.60 7.98 1x6cA15 GLU 98 HA -0.59 0.19 0.68 -0.75 4.29 3.82 1x6cA15 GLU 98 HB2 -0.99 -0.00 -0.04 -0.04 2.09 1.02 1x6cA15 GLU 98 HB3 -0.29 -0.04 0.08 -0.04 1.99 1.70 1x6cA15 GLU 98 HG2 -0.15 0.27 -0.16 -0.04 2.34 2.26 1x6cA15 GLU 98 HG3 -0.18 -0.03 -0.21 -0.04 2.34 1.88 1x6cA15 GLU 99 H -0.12 0.95 0.33 -0.55 8.60 9.22 1x6cA15 GLU 99 HA -0.07 0.21 0.74 -0.75 4.29 4.41 1x6cA15 GLU 99 HB2 -0.02 0.14 0.11 -0.04 2.09 2.28 1x6cA15 GLU 99 HB3 -0.02 -0.23 0.18 -0.04 1.99 1.87 1x6cA15 GLU 99 HG2 -0.05 0.03 -0.08 -0.04 2.34 2.20 1x6cA15 GLU 99 HG3 -0.02 0.10 -0.16 -0.04 2.34 2.21 1x6cA15 ALA 100 H -0.02 0.19 0.17 -0.55 8.40 8.19 1x6cA15 ALA 100 HA -0.02 0.20 0.60 -0.75 4.34 4.36 1x6cA15 ALA 100 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 1x6cA15 SER 101 H -0.01 -0.02 -0.29 -0.55 8.46 7.60 1x6cA15 SER 101 HA 0.01 0.26 0.76 -0.75 4.49 4.77 1x6cA15 SER 101 HB2 0.00 -0.07 0.06 -0.04 3.95 3.90 1x6cA15 SER 101 HB3 0.02 0.04 0.06 -0.04 3.93 4.01 1x6cA15 GLY 102 H 0.00 0.24 -0.57 -0.55 8.43 7.56 1x6cA15 GLY 102 HA2 0.03 0.07 0.21 -0.51 4.01 3.81 1x6cA15 GLY 102 HA3 0.05 0.09 0.35 -0.51 4.01 3.98 1x6cA15 ALA 103 H 0.03 -0.13 -0.37 -0.55 8.40 7.39 1x6cA15 ALA 103 HA 0.16 0.24 0.90 -0.75 4.34 4.89 1x6cA15 ALA 103 HB3 0.08 0.02 -0.05 -0.04 1.41 1.43 1x6cA15 PHE 104 H 0.31 0.16 0.13 -0.55 8.34 8.39 1x6cA15 PHE 104 HA 0.02 0.22 0.74 -0.75 4.62 4.84 1x6cA15 PHE 104 HB2 0.11 -0.04 0.06 -0.04 3.15 3.25 1x6cA15 PHE 104 HB3 0.18 0.12 -0.12 -0.04 3.06 3.20 1x6cA15 PHE 104 HD2 0.08 0.04 -0.24 -0.04 7.28 7.13 1x6cA15 PHE 104 HE2 0.06 0.02 -0.17 -0.04 7.38 7.25 1x6cA15 PHE 104 HZ 0.05 -0.04 -0.09 -0.04 7.32 7.21 1x6cA15 VAL 105 H 0.01 0.32 0.28 -0.55 8.24 8.30 1x6cA15 VAL 105 HA -0.40 0.16 0.93 -0.75 4.13 4.06 1x6cA15 VAL 105 HB 0.01 -0.07 0.04 -0.04 2.12 2.05 1x6cA15 VAL 105 HG13 0.30 -0.03 -0.16 -0.04 0.97 1.03 1x6cA15 VAL 105 HG23 0.09 -0.03 -0.34 -0.04 0.95 0.62 1x6cA15 TYR 106 H -0.86 0.19 0.15 -0.55 8.29 7.21 1x6cA15 TYR 106 HA -0.14 0.25 0.86 -0.75 4.56 4.78 1x6cA15 TYR 106 HB2 -0.77 -0.03 -0.03 -0.04 3.06 2.19 1x6cA15 TYR 106 HB3 -0.35 0.16 -0.06 -0.04 2.98 2.69 1x6cA15 TYR 106 HD2 -0.95 0.13 -0.34 -0.04 7.15 5.95 1x6cA15 TYR 106 HE2 -0.24 -0.01 -0.13 -0.04 6.85 6.43 1x6cA15 LEU 107 H 0.01 0.31 -0.03 -0.55 8.37 8.11 1x6cA15 LEU 107 HA 0.20 0.15 0.66 -0.75 4.35 4.61 1x6cA15 LEU 107 HB2 -0.35 0.04 0.07 -0.04 1.64 1.36 1x6cA15 LEU 107 HB3 -0.49 -0.05 -0.11 -0.04 1.64 0.95 1x6cA15 LEU 107 HG -0.02 -0.00 -0.33 -0.04 1.64 1.24 1x6cA15 LEU 107 HD13 -0.05 0.01 -0.31 -0.04 0.93 0.54 1x6cA15 LEU 107 HD23 -0.77 -0.03 -0.18 -0.04 0.89 -0.13 1x6cA15 ARG 108 H 0.31 0.41 0.12 -0.55 8.46 8.75 1x6cA15 ARG 108 HA 0.11 0.02 0.41 -0.75 4.34 4.12 1x6cA15 ARG 108 HB2 0.33 0.23 0.29 -0.04 1.90 2.71 1x6cA15 ARG 108 HB3 0.21 -0.06 0.03 -0.04 1.80 1.94 1x6cA15 ARG 108 HG2 0.09 -0.04 0.02 -0.04 1.67 1.70 1x6cA15 ARG 108 HG3 0.27 -0.04 0.04 -0.04 1.67 1.90 1x6cA15 ARG 108 HD2 0.41 -0.07 -0.00 -0.04 3.22 3.52 1x6cA15 ARG 108 HD3 0.39 0.15 0.04 -0.04 3.22 3.76 1x6cA15 GLN 109 H 0.28 0.46 0.19 -0.55 8.47 8.85 1x6cA15 GLN 109 HA 0.29 0.18 0.87 -0.75 4.36 4.95 1x6cA15 GLN 109 HB2 0.23 -0.01 0.09 -0.04 2.15 2.41 1x6cA15 GLN 109 HB3 0.19 -0.03 -0.15 -0.04 2.02 1.99 1x6cA15 GLN 109 HG2 0.20 -0.05 -0.02 -0.04 2.40 2.49 1x6cA15 GLN 109 HG3 0.20 0.12 -0.12 -0.04 2.39 2.55 1x6cA15 GLN 109 HE21 0.19 0.07 -0.11 -0.04 6.97 7.09 1x6cA15 GLN 109 HE22 0.14 -0.01 -0.05 -0.04 7.69 7.73 1x6cA15 PRO 110 HA -0.62 0.22 0.61 -0.51 4.44 4.13 1x6cA15 PRO 110 HB2 -0.38 0.07 0.02 -0.04 2.28 1.95 1x6cA15 PRO 110 HB3 -0.73 -0.10 0.04 -0.04 2.02 1.19 1x6cA15 PRO 110 HG2 0.12 0.04 -0.03 -0.04 2.03 2.12 1x6cA15 PRO 110 HG3 0.47 -0.05 0.01 -0.04 2.03 2.42 1x6cA15 PRO 110 HD2 0.31 0.12 0.17 -0.04 3.68 4.24 1x6cA15 PRO 110 HD3 0.40 0.20 0.17 -0.04 3.65 4.37 1x6cA15 TYR 111 H -0.18 0.22 0.36 -0.55 8.29 8.14 1x6cA15 TYR 111 HA 0.01 0.18 0.80 -0.75 4.56 4.79 1x6cA15 TYR 111 HB2 -0.07 0.09 -0.10 -0.04 3.06 2.94 1x6cA15 TYR 111 HB3 0.17 -0.10 0.12 -0.04 2.98 3.12 1x6cA15 TYR 111 HD2 -0.40 -0.01 -0.09 -0.04 7.15 6.62 1x6cA15 TYR 111 HE2 -0.11 -0.01 -0.13 -0.04 6.85 6.56 1x6cA15 TYR 112 H -0.11 0.26 0.09 -0.55 8.29 7.97 1x6cA15 TYR 112 HA -0.21 0.14 0.95 -0.75 4.56 4.69 1x6cA15 TYR 112 HB2 -0.10 0.03 0.12 -0.04 3.06 3.07 1x6cA15 TYR 112 HB3 -0.11 0.01 -0.07 -0.04 2.98 2.77 1x6cA15 TYR 112 HD2 -0.06 0.04 -0.07 -0.04 7.15 7.02 1x6cA15 TYR 112 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 1x6cA15 SER 113 H -0.05 0.14 0.07 -0.55 8.46 8.08 1x6cA15 SER 113 HA -0.19 0.17 0.68 -0.75 4.49 4.39 1x6cA15 SER 113 HB2 0.03 0.01 -0.04 -0.04 3.95 3.92 1x6cA15 SER 113 HB3 0.02 -0.04 -0.01 -0.04 3.93 3.86 1x6cA15 GLY 114 H -0.01 0.19 0.15 -0.55 8.43 8.21 1x6cA15 GLY 114 HA2 -0.01 0.05 0.23 -0.51 4.01 3.77 1x6cA15 GLY 114 HA3 -0.00 0.16 0.50 -0.51 4.01 4.16 1x6cA15 PRO 115 HA -0.00 0.07 0.58 -0.51 4.44 4.58 1x6cA15 PRO 115 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.23 1x6cA15 PRO 115 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1x6cA15 PRO 115 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 1x6cA15 PRO 115 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1x6cA15 PRO 115 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 1x6cA15 PRO 115 HD3 -0.01 0.13 0.19 -0.04 3.65 3.92 1x6cA15 SER 116 H 0.01 0.22 0.19 -0.55 8.46 8.33 1x6cA15 SER 116 HA 0.02 0.19 0.99 -0.75 4.49 4.93 1x6cA15 SER 116 HB2 0.03 0.04 -0.06 -0.04 3.95 3.91 1x6cA15 SER 116 HB3 0.02 0.05 0.15 -0.04 3.93 4.11 1x6cA15 SER 117 H 0.02 0.29 0.07 -0.55 8.46 8.29 1x6cA15 SER 117 HA 0.03 0.11 0.72 -0.75 4.49 4.60 1x6cA15 SER 117 HB2 0.01 -0.02 -0.05 -0.04 3.95 3.86 1x6cA15 SER 117 HB3 0.02 0.04 -0.05 -0.04 3.93 3.90 1x6cA15 GLY 118 H 0.03 0.17 0.03 -0.55 8.43 8.11 1x6cA15 GLY 118 HA2 0.02 0.18 0.43 -0.51 4.01 4.13 1x6cA15 GLY 118 HA3 0.02 0.05 0.19 -0.51 4.01 3.76