============================================================================= 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 2.216 5.037 -8.151 -99.200 -91.000 TRP6 8 1.020 3.578 6.376 -6.785 -99.200 -91.000 TYR 9 0.840 1.876 11.465 -3.271 -99.200 -91.000 HIS 10 0.900 -5.328 7.148 -4.882 -99.200 -91.000 HIS 12 0.900 -3.178 14.191 4.712 -99.200 -91.000 TRP 29 1.040 -2.864 -10.202 -7.116 -99.200 -91.000 TRP6 29 1.020 -2.294 -10.758 -4.907 -99.200 -91.000 PHE 31 1.000 1.208 0.705 -6.706 -99.200 -91.000 PHE 43 1.000 5.071 9.849 2.276 -99.200 -91.000 HIS 64 0.900 -3.969 -0.436 5.323 -99.200 -91.000 TYR 74 0.840 10.123 7.844 1.170 -99.200 -91.000 PHE 82 1.000 13.084 1.038 -1.980 -99.200 -91.000 HIS 91 0.900 12.839 -2.923 -4.228 -99.200 -91.000 PHE 92 1.000 9.374 -3.200 -1.427 -99.200 -91.000 PHE 104 1.000 6.400 -13.772 -0.339 -99.200 -91.000 TYR 106 0.840 3.052 -11.761 -5.666 -99.200 -91.000 TYR 111 0.840 -8.490 2.980 -5.697 -99.200 -91.000 TYR 112 0.840 -4.980 3.465 -12.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6cA19 GLY 1 HA2 0.01 -0.09 0.18 -0.51 4.01 3.60 1x6cA19 GLY 1 HA3 0.01 -0.02 0.16 -0.51 4.01 3.65 1x6cA19 SER 2 H 0.01 0.04 0.11 -0.55 8.46 8.07 1x6cA19 SER 2 HA 0.02 0.25 0.85 -0.75 4.49 4.86 1x6cA19 SER 2 HB2 0.02 0.00 0.06 -0.04 3.95 4.00 1x6cA19 SER 2 HB3 0.02 0.00 0.02 -0.04 3.93 3.93 1x6cA19 SER 3 H 0.03 0.24 0.07 -0.55 8.46 8.26 1x6cA19 SER 3 HA 0.01 0.02 0.57 -0.75 4.49 4.34 1x6cA19 SER 3 HB2 0.02 0.12 -0.31 -0.04 3.95 3.73 1x6cA19 SER 3 HB3 0.03 0.01 0.06 -0.04 3.93 4.00 1x6cA19 GLY 4 H 0.00 0.10 -0.00 -0.55 8.43 7.98 1x6cA19 GLY 4 HA2 0.00 -0.01 0.34 -0.51 4.01 3.84 1x6cA19 GLY 4 HA3 0.06 0.22 0.73 -0.51 4.01 4.52 1x6cA19 SER 5 H -0.04 0.23 -0.04 -0.55 8.46 8.07 1x6cA19 SER 5 HA -0.00 0.19 0.95 -0.75 4.49 4.87 1x6cA19 SER 5 HB2 -0.02 0.03 -0.06 -0.04 3.95 3.86 1x6cA19 SER 5 HB3 -0.05 0.01 0.10 -0.04 3.93 3.95 1x6cA19 SER 6 H -0.00 0.18 -0.04 -0.55 8.46 8.05 1x6cA19 SER 6 HA -0.56 -0.05 0.34 -0.75 4.49 3.47 1x6cA19 SER 6 HB2 -1.03 -0.10 0.10 -0.04 3.95 2.88 1x6cA19 SER 6 HB3 -0.27 -0.03 -0.02 -0.04 3.93 3.57 1x6cA19 GLY 7 H -0.40 0.12 -0.12 -0.55 8.43 7.49 1x6cA19 GLY 7 HA2 -0.26 0.31 0.81 -0.51 4.01 4.36 1x6cA19 GLY 7 HA3 -0.02 0.04 0.24 -0.51 4.01 3.76 1x6cA19 TRP 8 H -0.75 -0.00 -0.17 -0.55 7.97 6.50 1x6cA19 TRP 8 HA -0.29 0.36 0.63 -0.75 4.62 4.56 1x6cA19 TRP 8 HB2 -0.27 -0.26 0.01 -0.04 3.23 2.67 1x6cA19 TRP 8 HB3 -0.66 0.14 0.03 -0.04 3.23 2.69 1x6cA19 TRP 8 HD1 0.16 0.19 -0.26 -0.04 7.22 7.27 1x6cA19 TRP 8 HE1 0.18 0.07 -0.05 -0.04 10.20 10.37 1x6cA19 TRP 8 HE3 0.14 0.05 -0.02 -0.04 7.59 7.71 1x6cA19 TRP 8 HZ2 0.05 0.00 -0.00 -0.04 7.44 7.44 1x6cA19 TRP 8 HZ3 0.17 0.02 -0.03 -0.04 7.13 7.25 1x6cA19 TRP 8 HH2 -0.04 -0.13 -0.10 -0.04 7.19 6.87 1x6cA19 TYR 9 H -0.40 -0.05 0.07 -0.55 8.29 7.36 1x6cA19 TYR 9 HA 0.28 0.17 0.52 -0.75 4.56 4.77 1x6cA19 TYR 9 HB2 -0.46 -0.11 0.15 -0.04 3.06 2.59 1x6cA19 TYR 9 HB3 -0.31 0.12 0.17 -0.04 2.98 2.92 1x6cA19 TYR 9 HD2 0.13 0.00 -0.08 -0.04 7.15 7.17 1x6cA19 TYR 9 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 1x6cA19 HIS 10 H 0.06 0.54 0.50 -0.55 8.41 8.97 1x6cA19 HIS 10 HA 0.01 0.21 0.62 -0.75 4.63 4.71 1x6cA19 HIS 10 HB2 -0.00 -0.12 0.04 -0.04 3.26 3.14 1x6cA19 HIS 10 HB3 0.02 -0.03 -0.01 -0.04 3.20 3.13 1x6cA19 HIS 10 HD2 0.10 -0.19 0.01 -0.04 6.97 6.85 1x6cA19 HIS 10 HE1 -0.23 -0.11 -0.57 -0.04 7.75 6.80 1x6cA19 GLY 11 H -0.41 0.08 0.07 -0.55 8.43 7.62 1x6cA19 GLY 11 HA2 -0.34 -0.00 0.28 -0.51 4.01 3.44 1x6cA19 GLY 11 HA3 0.01 0.24 0.84 -0.51 4.01 4.59 1x6cA19 HIS 12 H 0.13 0.30 0.08 -0.55 8.41 8.38 1x6cA19 HIS 12 HA 0.01 0.17 0.94 -0.75 4.63 5.00 1x6cA19 HIS 12 HB2 0.03 -0.02 0.09 -0.04 3.26 3.31 1x6cA19 HIS 12 HB3 0.02 0.02 0.18 -0.04 3.20 3.37 1x6cA19 HIS 12 HD2 0.01 -0.02 -0.04 -0.04 6.97 6.87 1x6cA19 HIS 12 HE1 -0.01 0.08 -0.10 -0.04 7.75 7.68 1x6cA19 MET 13 H -0.07 0.27 0.02 -0.55 8.47 8.15 1x6cA19 MET 13 HA -0.04 0.23 0.95 -0.75 4.52 4.90 1x6cA19 MET 13 HB2 -0.00 0.05 -0.24 -0.04 2.15 1.92 1x6cA19 MET 13 HB3 -0.03 -0.04 -0.11 -0.04 2.03 1.80 1x6cA19 MET 13 HG2 -0.09 -0.02 -0.10 -0.04 2.63 2.38 1x6cA19 MET 13 HG3 -0.05 -0.10 0.04 -0.04 2.56 2.41 1x6cA19 MET 13 HE3 -0.18 0.02 -0.10 -0.04 2.10 1.79 1x6cA19 SER 14 H -0.06 0.17 0.11 -0.55 8.46 8.14 1x6cA19 SER 14 HA -0.11 0.13 0.60 -0.75 4.49 4.36 1x6cA19 SER 14 HB2 -0.06 0.13 0.06 -0.04 3.95 4.04 1x6cA19 SER 14 HB3 -0.05 0.03 0.10 -0.04 3.93 3.97 1x6cA19 GLY 15 H -0.09 0.15 0.18 -0.55 8.43 8.11 1x6cA19 GLY 15 HA2 -0.06 0.13 0.33 -0.51 4.01 3.90 1x6cA19 GLY 15 HA3 -0.15 0.08 0.34 -0.51 4.01 3.76 1x6cA19 GLY 16 H -0.07 0.13 -0.01 -0.55 8.43 7.93 1x6cA19 GLY 16 HA2 -0.02 0.09 0.28 -0.51 4.01 3.85 1x6cA19 GLY 16 HA3 -0.04 0.08 0.24 -0.51 4.01 3.79 1x6cA19 GLN 17 H -0.04 -0.03 -0.98 -0.55 8.47 6.87 1x6cA19 GLN 17 HA -0.03 0.10 0.43 -0.75 4.36 4.10 1x6cA19 GLN 17 HB2 -0.04 -0.14 0.05 -0.04 2.15 1.98 1x6cA19 GLN 17 HB3 -0.04 0.06 0.03 -0.04 2.02 2.03 1x6cA19 GLN 17 HG2 -0.02 0.04 -0.05 -0.04 2.40 2.33 1x6cA19 GLN 17 HG3 -0.02 0.00 -0.02 -0.04 2.39 2.31 1x6cA19 GLN 17 HE21 -0.01 0.05 -0.04 -0.04 6.97 6.93 1x6cA19 GLN 17 HE22 -0.01 0.06 0.00 -0.04 7.69 7.70 1x6cA19 ALA 18 H -0.04 0.55 0.10 -0.55 8.40 8.46 1x6cA19 ALA 18 HA -0.15 0.01 0.30 -0.75 4.34 3.75 1x6cA19 ALA 18 HB3 -0.02 0.03 0.02 -0.04 1.41 1.40 1x6cA19 GLU 19 H 0.01 0.42 -0.44 -0.55 8.60 8.05 1x6cA19 GLU 19 HA -0.08 0.02 0.26 -0.75 4.29 3.72 1x6cA19 GLU 19 HB2 0.03 0.05 -0.02 -0.04 2.09 2.11 1x6cA19 GLU 19 HB3 -0.01 0.04 -0.10 -0.04 1.99 1.87 1x6cA19 GLU 19 HG2 -0.04 -0.02 -0.07 -0.04 2.34 2.17 1x6cA19 GLU 19 HG3 0.32 -0.06 -0.13 -0.04 2.34 2.44 1x6cA19 THR 20 H -0.04 0.39 -0.12 -0.55 8.28 7.96 1x6cA19 THR 20 HA -0.05 0.03 0.49 -0.75 4.39 4.10 1x6cA19 THR 20 HB -0.03 0.08 0.26 -0.04 4.32 4.59 1x6cA19 THR 20 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.03 1x6cA19 LEU 21 H -0.09 0.79 -0.07 -0.55 8.37 8.46 1x6cA19 LEU 21 HA 0.01 0.00 0.33 -0.75 4.35 3.94 1x6cA19 LEU 21 HB2 -0.19 0.01 0.04 -0.04 1.64 1.46 1x6cA19 LEU 21 HB3 0.04 -0.00 -0.09 -0.04 1.64 1.55 1x6cA19 LEU 21 HG 0.03 -0.02 -0.09 -0.04 1.64 1.52 1x6cA19 LEU 21 HD13 -0.04 -0.01 -0.42 -0.04 0.93 0.42 1x6cA19 LEU 21 HD23 0.12 0.00 -0.11 -0.04 0.89 0.87 1x6cA19 LEU 22 H -0.34 0.96 -0.00 -0.55 8.37 8.44 1x6cA19 LEU 22 HA -0.58 -0.02 0.32 -0.75 4.35 3.31 1x6cA19 LEU 22 HB2 -0.23 0.08 0.06 -0.04 1.64 1.51 1x6cA19 LEU 22 HB3 -0.23 0.00 -0.05 -0.04 1.64 1.33 1x6cA19 LEU 22 HG -0.53 -0.06 -0.02 -0.04 1.64 0.99 1x6cA19 LEU 22 HD13 -0.18 0.03 -0.28 -0.04 0.93 0.46 1x6cA19 LEU 22 HD23 -0.37 0.00 -0.10 -0.04 0.89 0.38 1x6cA19 GLN 23 H -0.13 0.51 -0.28 -0.55 8.47 8.01 1x6cA19 GLN 23 HA -0.09 0.00 0.42 -0.75 4.36 3.94 1x6cA19 GLN 23 HB2 -0.06 0.05 0.22 -0.04 2.15 2.31 1x6cA19 GLN 23 HB3 -0.05 -0.09 -0.01 -0.04 2.02 1.83 1x6cA19 GLN 23 HG2 -0.08 -0.02 0.04 -0.04 2.40 2.29 1x6cA19 GLN 23 HG3 -0.09 0.15 0.08 -0.04 2.39 2.49 1x6cA19 GLN 23 HE21 -0.07 0.26 -0.28 -0.04 6.97 6.85 1x6cA19 GLN 23 HE22 -0.04 -0.10 -0.17 -0.04 7.69 7.34 1x6cA19 ALA 24 H -0.05 1.01 0.01 -0.55 8.40 8.82 1x6cA19 ALA 24 HA -0.01 -0.06 0.31 -0.75 4.34 3.83 1x6cA19 ALA 24 HB3 0.03 0.01 0.09 -0.04 1.41 1.49 1x6cA19 LYS 25 H 0.00 0.38 -0.52 -0.55 8.42 7.73 1x6cA19 LYS 25 HA 0.06 0.01 0.60 -0.75 4.32 4.24 1x6cA19 LYS 25 HB2 0.25 0.04 0.09 -0.04 1.87 2.22 1x6cA19 LYS 25 HB3 0.07 0.02 0.12 -0.04 1.79 1.96 1x6cA19 LYS 25 HG2 0.12 -0.03 0.02 -0.04 1.46 1.53 1x6cA19 LYS 25 HG3 0.09 0.02 0.10 -0.04 1.46 1.63 1x6cA19 LYS 25 HD2 0.25 0.00 -0.02 -0.04 1.69 1.88 1x6cA19 LYS 25 HD3 0.26 -0.05 0.00 -0.04 1.68 1.86 1x6cA19 LYS 25 HE2 0.08 0.04 0.01 -0.04 2.99 3.08 1x6cA19 LYS 25 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1x6cA19 GLY 26 H -0.05 0.72 0.16 -0.55 8.43 8.72 1x6cA19 GLY 26 HA2 -0.07 -0.05 0.38 -0.51 4.01 3.76 1x6cA19 GLY 26 HA3 -0.04 0.09 0.63 -0.51 4.01 4.18 1x6cA19 GLU 27 H 0.00 0.03 -0.63 -0.55 8.60 7.45 1x6cA19 GLU 27 HA -0.01 0.06 0.27 -0.75 4.29 3.86 1x6cA19 GLU 27 HB2 0.04 -0.07 0.02 -0.04 2.09 2.04 1x6cA19 GLU 27 HB3 0.05 0.06 -0.12 -0.04 1.99 1.94 1x6cA19 GLU 27 HG2 0.05 0.02 -0.00 -0.04 2.34 2.37 1x6cA19 GLU 27 HG3 0.05 0.04 -0.04 -0.04 2.34 2.34 1x6cA19 PRO 28 HA -0.37 0.08 0.37 -0.51 4.44 4.02 1x6cA19 PRO 28 HB2 -0.70 -0.05 -0.03 -0.04 2.28 1.46 1x6cA19 PRO 28 HB3 -0.42 0.04 0.04 -0.04 2.02 1.63 1x6cA19 PRO 28 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.03 1x6cA19 PRO 28 HG3 -0.11 0.03 0.08 -0.04 2.03 1.99 1x6cA19 PRO 28 HD2 -0.00 0.02 0.16 -0.04 3.68 3.83 1x6cA19 PRO 28 HD3 -0.05 0.16 0.08 -0.04 3.65 3.79 1x6cA19 TRP 29 H -0.31 0.50 0.15 -0.55 7.97 7.77 1x6cA19 TRP 29 HA 0.06 0.12 0.54 -0.75 4.62 4.59 1x6cA19 TRP 29 HB2 0.07 0.22 0.51 -0.04 3.23 3.98 1x6cA19 TRP 29 HB3 0.11 0.00 0.24 -0.04 3.23 3.54 1x6cA19 TRP 29 HD1 0.05 0.08 -0.08 -0.04 7.22 7.23 1x6cA19 TRP 29 HE1 0.06 0.01 -0.02 -0.04 10.20 10.21 1x6cA19 TRP 29 HE3 0.07 0.20 0.21 -0.04 7.59 8.04 1x6cA19 TRP 29 HZ2 0.12 0.06 0.04 -0.04 7.44 7.61 1x6cA19 TRP 29 HZ3 0.00 -0.04 0.13 -0.04 7.13 7.19 1x6cA19 TRP 29 HH2 0.09 0.12 0.11 -0.04 7.19 7.47 1x6cA19 THR 30 H 0.09 0.10 0.29 -0.55 8.28 8.21 1x6cA19 THR 30 HA 0.19 0.43 1.09 -0.75 4.39 5.34 1x6cA19 THR 30 HB -0.02 -0.03 0.13 -0.04 4.32 4.36 1x6cA19 THR 30 HG23 0.05 0.02 -0.18 -0.04 1.22 1.07 1x6cA19 PHE 31 H 0.38 0.27 0.11 -0.55 8.34 8.54 1x6cA19 PHE 31 HA -0.02 0.45 1.02 -0.75 4.62 5.32 1x6cA19 PHE 31 HB2 -0.07 -0.06 -0.12 -0.04 3.15 2.86 1x6cA19 PHE 31 HB3 -0.01 -0.01 -0.14 -0.04 3.06 2.87 1x6cA19 PHE 31 HD2 -0.10 0.01 -0.28 -0.04 7.28 6.87 1x6cA19 PHE 31 HE2 -0.61 0.00 -0.20 -0.04 7.38 6.54 1x6cA19 PHE 31 HZ -0.42 -0.03 -0.15 -0.04 7.32 6.68 1x6cA19 LEU 32 H 0.10 0.20 0.12 -0.55 8.37 8.25 1x6cA19 LEU 32 HA -0.14 -0.02 0.55 -0.75 4.35 3.98 1x6cA19 LEU 32 HB2 0.51 0.21 0.14 -0.04 1.64 2.46 1x6cA19 LEU 32 HB3 0.14 0.12 -0.21 -0.04 1.64 1.65 1x6cA19 LEU 32 HG -0.01 0.02 0.05 -0.04 1.64 1.66 1x6cA19 LEU 32 HD13 0.12 -0.02 -0.37 -0.04 0.93 0.62 1x6cA19 LEU 32 HD23 -0.23 0.00 -0.09 -0.04 0.89 0.53 1x6cA19 VAL 33 H 0.34 0.12 -0.09 -0.55 8.24 8.05 1x6cA19 VAL 33 HA 0.13 0.28 0.91 -0.75 4.13 4.70 1x6cA19 VAL 33 HB 0.68 -0.08 0.04 -0.04 2.12 2.72 1x6cA19 VAL 33 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 1x6cA19 VAL 33 HG23 -0.23 -0.00 -0.12 -0.04 0.95 0.56 1x6cA19 ARG 34 H 0.12 0.45 0.30 -0.55 8.46 8.79 1x6cA19 ARG 34 HA -0.06 0.04 0.89 -0.75 4.34 4.45 1x6cA19 ARG 34 HB2 0.00 -0.02 -0.02 -0.04 1.90 1.82 1x6cA19 ARG 34 HB3 0.07 0.05 -0.18 -0.04 1.80 1.69 1x6cA19 ARG 34 HG2 0.06 0.06 -0.13 -0.04 1.67 1.62 1x6cA19 ARG 34 HG3 0.06 -0.07 0.08 -0.04 1.67 1.70 1x6cA19 ARG 34 HD2 -0.03 0.20 -0.32 -0.04 3.22 3.03 1x6cA19 ARG 34 HD3 -0.01 -0.02 -0.24 -0.04 3.22 2.91 1x6cA19 GLU 35 H 0.03 1.05 0.45 -0.55 8.60 9.59 1x6cA19 GLU 35 HA 0.24 0.03 0.61 -0.75 4.29 4.41 1x6cA19 GLU 35 HB2 0.28 0.05 0.14 -0.04 2.09 2.51 1x6cA19 GLU 35 HB3 0.25 0.07 0.01 -0.04 1.99 2.28 1x6cA19 GLU 35 HG2 0.21 0.06 0.06 -0.04 2.34 2.62 1x6cA19 GLU 35 HG3 0.54 -0.10 0.06 -0.04 2.34 2.80 1x6cA19 SER 36 H -0.07 0.34 0.28 -0.55 8.46 8.47 1x6cA19 SER 36 HA -0.06 -0.00 0.45 -0.75 4.49 4.12 1x6cA19 SER 36 HB2 -0.06 0.04 -0.12 -0.04 3.95 3.77 1x6cA19 SER 36 HB3 -0.06 0.05 -0.00 -0.04 3.93 3.87 1x6cA19 LEU 37 H -0.11 0.02 0.22 -0.55 8.37 7.95 1x6cA19 LEU 37 HA -0.10 0.23 0.58 -0.75 4.35 4.30 1x6cA19 LEU 37 HB2 -0.16 -0.09 0.14 -0.04 1.64 1.49 1x6cA19 LEU 37 HB3 -0.09 0.01 -0.04 -0.04 1.64 1.48 1x6cA19 LEU 37 HG -0.19 0.06 -0.02 -0.04 1.64 1.44 1x6cA19 LEU 37 HD13 -0.73 0.03 -0.35 -0.04 0.93 -0.16 1x6cA19 LEU 37 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 1x6cA19 SER 38 H -0.06 -0.06 0.05 -0.55 8.46 7.84 1x6cA19 SER 38 HA -0.03 0.16 0.49 -0.75 4.49 4.36 1x6cA19 SER 38 HB2 -0.05 -0.08 0.08 -0.04 3.95 3.86 1x6cA19 SER 38 HB3 -0.04 0.08 -0.00 -0.04 3.93 3.93 1x6cA19 GLN 39 H -0.04 -0.08 -0.43 -0.55 8.47 7.38 1x6cA19 GLN 39 HA -0.02 0.34 0.91 -0.75 4.36 4.83 1x6cA19 GLN 39 HB2 -0.03 -0.12 -0.04 -0.04 2.15 1.91 1x6cA19 GLN 39 HB3 -0.04 -0.07 -0.01 -0.04 2.02 1.86 1x6cA19 GLN 39 HG2 -0.01 -0.03 -0.05 -0.04 2.40 2.26 1x6cA19 GLN 39 HG3 -0.02 0.09 -0.01 -0.04 2.39 2.41 1x6cA19 GLN 39 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1x6cA19 GLN 39 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1x6cA19 PRO 40 HA -0.01 0.14 0.58 -0.51 4.44 4.65 1x6cA19 PRO 40 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 1x6cA19 PRO 40 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1x6cA19 PRO 40 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1x6cA19 PRO 40 HG3 0.01 0.07 0.03 -0.04 2.03 2.10 1x6cA19 PRO 40 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 1x6cA19 PRO 40 HD3 -0.01 0.29 -0.16 -0.04 3.65 3.73 1x6cA19 GLY 41 H -0.14 0.23 0.24 -0.55 8.43 8.22 1x6cA19 GLY 41 HA2 -0.09 -0.02 0.38 -0.51 4.01 3.77 1x6cA19 GLY 41 HA3 -0.06 0.20 0.86 -0.51 4.01 4.50 1x6cA19 ASP 42 H -0.18 0.27 -0.16 -0.55 8.40 7.79 1x6cA19 ASP 42 HA -0.13 0.22 0.86 -0.75 4.63 4.83 1x6cA19 ASP 42 HB2 -0.07 0.00 0.04 -0.04 2.71 2.64 1x6cA19 ASP 42 HB3 0.02 0.01 0.23 -0.04 2.70 2.92 1x6cA19 PHE 43 H 0.14 0.38 0.32 -0.55 8.34 8.62 1x6cA19 PHE 43 HA 0.05 0.05 0.93 -0.75 4.62 4.89 1x6cA19 PHE 43 HB2 0.01 -0.00 -0.00 -0.04 3.15 3.11 1x6cA19 PHE 43 HB3 0.04 0.00 0.00 -0.04 3.06 3.06 1x6cA19 PHE 43 HD2 0.17 -0.02 -0.12 -0.04 7.28 7.27 1x6cA19 PHE 43 HE2 0.37 0.01 -0.05 -0.04 7.38 7.68 1x6cA19 PHE 43 HZ 0.25 0.01 -0.05 -0.04 7.32 7.48 1x6cA19 VAL 44 H 0.17 0.53 0.31 -0.55 8.24 8.70 1x6cA19 VAL 44 HA 0.07 0.17 0.92 -0.75 4.13 4.53 1x6cA19 VAL 44 HB 0.06 0.05 0.02 -0.04 2.12 2.21 1x6cA19 VAL 44 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.85 1x6cA19 VAL 44 HG23 0.00 -0.04 -0.21 -0.04 0.95 0.65 1x6cA19 LEU 45 H 0.04 0.25 -0.04 -0.55 8.37 8.09 1x6cA19 LEU 45 HA 0.05 0.27 1.03 -0.75 4.35 4.94 1x6cA19 LEU 45 HB2 -0.05 -0.02 -0.10 -0.04 1.64 1.43 1x6cA19 LEU 45 HB3 -0.07 0.14 0.19 -0.04 1.64 1.86 1x6cA19 LEU 45 HG -0.06 -0.02 -0.22 -0.04 1.64 1.29 1x6cA19 LEU 45 HD13 0.14 0.03 -0.22 -0.04 0.93 0.84 1x6cA19 LEU 45 HD23 -0.23 0.00 -0.15 -0.04 0.89 0.48 1x6cA19 SER 46 H 0.05 0.45 0.19 -0.55 8.46 8.60 1x6cA19 SER 46 HA -0.17 0.42 1.04 -0.75 4.49 5.03 1x6cA19 SER 46 HB2 0.04 -0.04 0.02 -0.04 3.95 3.92 1x6cA19 SER 46 HB3 -0.09 0.05 0.02 -0.04 3.93 3.87 1x6cA19 VAL 47 H -0.11 0.53 0.29 -0.55 8.24 8.40 1x6cA19 VAL 47 HA 0.05 0.40 0.96 -0.75 4.13 4.79 1x6cA19 VAL 47 HB 0.01 -0.04 -0.04 -0.04 2.12 2.00 1x6cA19 VAL 47 HG13 0.19 -0.02 -0.38 -0.04 0.97 0.72 1x6cA19 VAL 47 HG23 0.05 -0.02 -0.34 -0.04 0.95 0.60 1x6cA19 LEU 48 H 0.02 0.54 0.30 -0.55 8.37 8.68 1x6cA19 LEU 48 HA -0.13 0.16 0.80 -0.75 4.35 4.43 1x6cA19 LEU 48 HB2 -0.12 0.03 0.16 -0.04 1.64 1.66 1x6cA19 LEU 48 HB3 -0.10 -0.02 0.27 -0.04 1.64 1.75 1x6cA19 LEU 48 HG -0.19 0.10 -0.08 -0.04 1.64 1.42 1x6cA19 LEU 48 HD13 -0.15 0.04 -0.08 -0.04 0.93 0.70 1x6cA19 LEU 48 HD23 -0.12 0.06 -0.39 -0.04 0.89 0.40 1x6cA19 SER 49 H -0.19 0.46 0.21 -0.55 8.46 8.39 1x6cA19 SER 49 HA -0.75 0.13 0.82 -0.75 4.49 3.93 1x6cA19 SER 49 HB2 -0.05 0.00 0.05 -0.04 3.95 3.91 1x6cA19 SER 49 HB3 -0.09 0.03 -0.03 -0.04 3.93 3.80 1x6cA19 ASP 50 H -1.52 0.17 0.13 -0.55 8.40 6.62 1x6cA19 ASP 50 HA -0.52 0.24 0.65 -0.75 4.63 4.24 1x6cA19 ASP 50 HB2 -0.27 0.05 0.18 -0.04 2.71 2.63 1x6cA19 ASP 50 HB3 -1.18 -0.01 0.09 -0.04 2.70 1.56 1x6cA19 GLN 51 H -0.25 0.03 -0.69 -0.55 8.47 7.01 1x6cA19 GLN 51 HA -0.06 0.28 0.99 -0.75 4.36 4.81 1x6cA19 GLN 51 HB2 -0.05 -0.10 0.07 -0.04 2.15 2.03 1x6cA19 GLN 51 HB3 -0.02 0.11 0.00 -0.04 2.02 2.08 1x6cA19 GLN 51 HG2 0.03 0.13 -0.19 -0.04 2.40 2.32 1x6cA19 GLN 51 HG3 0.07 -0.09 -0.10 -0.04 2.39 2.22 1x6cA19 GLN 51 HE21 0.14 0.01 -0.04 -0.04 6.97 7.04 1x6cA19 GLN 51 HE22 0.08 -0.01 -0.03 -0.04 7.69 7.70 1x6cA19 PRO 52 HA -0.07 0.14 0.44 -0.51 4.44 4.44 1x6cA19 PRO 52 HB2 -0.03 -0.34 0.07 -0.04 2.28 1.94 1x6cA19 PRO 52 HB3 -0.05 0.21 0.02 -0.04 2.02 2.15 1x6cA19 PRO 52 HG2 -0.03 -0.01 -0.05 -0.04 2.03 1.90 1x6cA19 PRO 52 HG3 -0.04 0.08 -0.02 -0.04 2.03 2.01 1x6cA19 PRO 52 HD2 -0.03 0.07 0.16 -0.04 3.68 3.84 1x6cA19 PRO 52 HD3 -0.06 0.38 0.13 -0.04 3.65 4.06 1x6cA19 LYS 53 H -0.04 0.17 0.12 -0.55 8.42 8.12 1x6cA19 LYS 53 HA -0.02 0.18 0.76 -0.75 4.32 4.48 1x6cA19 LYS 53 HB2 -0.03 -0.03 0.15 -0.04 1.87 1.93 1x6cA19 LYS 53 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 1x6cA19 LYS 53 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.37 1x6cA19 LYS 53 HG3 -0.04 0.01 -0.03 -0.04 1.46 1.35 1x6cA19 LYS 53 HD2 -0.04 -0.03 -0.11 -0.04 1.69 1.47 1x6cA19 LYS 53 HD3 -0.03 0.04 0.03 -0.04 1.68 1.68 1x6cA19 LYS 53 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1x6cA19 LYS 53 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.86 1x6cA19 ALA 54 H -0.02 -0.09 0.11 -0.55 8.40 7.85 1x6cA19 ALA 54 HA -0.01 0.25 0.89 -0.75 4.34 4.71 1x6cA19 ALA 54 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.32 1x6cA19 GLY 55 H -0.02 -0.10 0.02 -0.55 8.43 7.78 1x6cA19 GLY 55 HA2 -0.02 0.05 0.20 -0.51 4.01 3.73 1x6cA19 GLY 55 HA3 -0.01 0.28 0.86 -0.51 4.01 4.63 1x6cA19 PRO 56 HA -0.02 0.08 0.62 -0.51 4.44 4.62 1x6cA19 PRO 56 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 1x6cA19 PRO 56 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1x6cA19 PRO 56 HG2 -0.01 0.04 0.10 -0.04 2.03 2.13 1x6cA19 PRO 56 HG3 -0.01 0.04 0.09 -0.04 2.03 2.12 1x6cA19 PRO 56 HD2 -0.01 0.17 0.13 -0.04 3.68 3.93 1x6cA19 PRO 56 HD3 -0.01 0.13 0.22 -0.04 3.65 3.94 1x6cA19 GLY 57 H -0.02 0.22 0.22 -0.55 8.43 8.31 1x6cA19 GLY 57 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 1x6cA19 GLY 57 HA3 -0.01 0.14 0.66 -0.51 4.01 4.28 1x6cA19 SER 58 H -0.02 0.28 -0.20 -0.55 8.46 7.97 1x6cA19 SER 58 HA -0.02 0.26 0.91 -0.75 4.49 4.89 1x6cA19 SER 58 HB2 -0.03 0.05 0.13 -0.04 3.95 4.06 1x6cA19 SER 58 HB3 -0.02 0.08 -0.12 -0.04 3.93 3.83 1x6cA19 PRO 59 HA -0.05 0.16 0.54 -0.51 4.44 4.58 1x6cA19 PRO 59 HB2 -0.05 0.07 -0.10 -0.04 2.28 2.17 1x6cA19 PRO 59 HB3 -0.04 0.07 0.04 -0.04 2.02 2.04 1x6cA19 PRO 59 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 1x6cA19 PRO 59 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 1x6cA19 PRO 59 HD2 -0.03 -0.02 0.22 -0.04 3.68 3.81 1x6cA19 PRO 59 HD3 -0.02 0.22 0.23 -0.04 3.65 4.03 1x6cA19 LEU 60 H -0.08 0.19 0.17 -0.55 8.37 8.10 1x6cA19 LEU 60 HA -0.09 -0.01 0.57 -0.75 4.35 4.06 1x6cA19 LEU 60 HB2 -0.14 -0.02 0.16 -0.04 1.64 1.59 1x6cA19 LEU 60 HB3 -0.18 0.25 0.03 -0.04 1.64 1.70 1x6cA19 LEU 60 HG -0.10 -0.03 -0.01 -0.04 1.64 1.46 1x6cA19 LEU 60 HD13 -0.18 0.04 0.05 -0.04 0.93 0.80 1x6cA19 LEU 60 HD23 -0.13 -0.05 -0.47 -0.04 0.89 0.20 1x6cA19 ARG 61 H -0.08 0.37 0.23 -0.55 8.46 8.42 1x6cA19 ARG 61 HA -0.06 -0.00 0.28 -0.75 4.34 3.79 1x6cA19 ARG 61 HB2 -0.07 0.11 0.11 -0.04 1.90 2.01 1x6cA19 ARG 61 HB3 -0.06 -0.03 0.01 -0.04 1.80 1.68 1x6cA19 ARG 61 HG2 -0.03 -0.05 0.06 -0.04 1.67 1.61 1x6cA19 ARG 61 HG3 -0.04 0.01 0.03 -0.04 1.67 1.63 1x6cA19 ARG 61 HD2 -0.03 0.16 -0.06 -0.04 3.22 3.24 1x6cA19 ARG 61 HD3 -0.03 -0.08 -0.01 -0.04 3.22 3.07 1x6cA19 VAL 62 H -0.08 0.15 0.21 -0.55 8.24 7.97 1x6cA19 VAL 62 HA -0.15 0.26 0.98 -0.75 4.13 4.46 1x6cA19 VAL 62 HB -0.13 -0.09 0.02 -0.04 2.12 1.87 1x6cA19 VAL 62 HG13 -0.41 -0.03 -0.15 -0.04 0.97 0.33 1x6cA19 VAL 62 HG23 -0.12 0.03 -0.17 -0.04 0.95 0.64 1x6cA19 THR 63 H -0.21 0.54 0.25 -0.55 8.28 8.30 1x6cA19 THR 63 HA -0.13 0.14 0.97 -0.75 4.39 4.62 1x6cA19 THR 63 HB -0.07 0.09 0.02 -0.04 4.32 4.32 1x6cA19 THR 63 HG23 -0.08 -0.01 -0.24 -0.04 1.22 0.84 1x6cA19 HIS 64 H -0.01 0.20 0.12 -0.55 8.41 8.18 1x6cA19 HIS 64 HA -0.04 0.36 0.96 -0.75 4.63 5.16 1x6cA19 HIS 64 HB2 -0.03 0.02 0.14 -0.04 3.26 3.35 1x6cA19 HIS 64 HB3 -0.03 -0.06 -0.06 -0.04 3.20 3.01 1x6cA19 HIS 64 HD2 -0.04 0.06 -0.09 -0.04 6.97 6.86 1x6cA19 HIS 64 HE1 -0.06 0.02 -0.15 -0.04 7.75 7.51 1x6cA19 ILE 65 H -0.01 0.84 0.27 -0.55 8.25 8.80 1x6cA19 ILE 65 HA -0.04 0.18 0.88 -0.75 4.18 4.44 1x6cA19 ILE 65 HB -0.13 -0.04 0.16 -0.04 1.89 1.85 1x6cA19 ILE 65 HG12 -0.18 0.03 -0.07 -0.04 1.49 1.24 1x6cA19 ILE 65 HG13 -0.09 -0.02 -0.28 -0.04 1.21 0.78 1x6cA19 ILE 65 HG23 -0.22 0.04 -0.07 -0.04 0.93 0.64 1x6cA19 ILE 65 HD13 -0.12 0.04 -0.15 -0.04 0.88 0.61 1x6cA19 LYS 66 H 0.00 0.25 0.11 -0.55 8.42 8.23 1x6cA19 LYS 66 HA 0.04 -0.01 0.48 -0.75 4.32 4.08 1x6cA19 LYS 66 HB2 0.01 0.04 0.16 -0.04 1.87 2.04 1x6cA19 LYS 66 HB3 0.03 0.03 -0.06 -0.04 1.79 1.75 1x6cA19 LYS 66 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 1x6cA19 LYS 66 HG3 0.01 -0.08 0.00 -0.04 1.46 1.35 1x6cA19 LYS 66 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1x6cA19 LYS 66 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1x6cA19 LYS 66 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 1x6cA19 LYS 66 HE3 -0.00 0.06 0.03 -0.04 2.99 3.03 1x6cA19 VAL 67 H 0.09 0.55 0.35 -0.55 8.24 8.68 1x6cA19 VAL 67 HA 0.09 0.21 0.85 -0.75 4.13 4.53 1x6cA19 VAL 67 HB 0.19 -0.02 0.12 -0.04 2.12 2.37 1x6cA19 VAL 67 HG13 0.18 -0.02 -0.20 -0.04 0.97 0.88 1x6cA19 VAL 67 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.68 1x6cA19 MET 68 H 0.13 0.90 0.34 -0.55 8.47 9.29 1x6cA19 MET 68 HA 0.11 0.00 0.52 -0.75 4.52 4.40 1x6cA19 MET 68 HB2 0.10 0.16 0.20 -0.04 2.15 2.56 1x6cA19 MET 68 HB3 0.08 -0.01 -0.03 -0.04 2.03 2.03 1x6cA19 MET 68 HG2 0.04 0.01 -0.05 -0.04 2.63 2.59 1x6cA19 MET 68 HG3 0.05 -0.02 -0.03 -0.04 2.56 2.52 1x6cA19 MET 68 HE3 0.04 0.01 -0.23 -0.04 2.10 1.88 1x6cA19 CYS 69 H 0.13 0.16 0.19 -0.55 8.50 8.43 1x6cA19 CYS 69 HA 0.06 0.40 0.97 -0.75 4.58 5.25 1x6cA19 CYS 69 HB2 0.44 -0.03 -0.01 -0.04 2.97 3.33 1x6cA19 CYS 69 HB3 0.15 -0.00 0.20 -0.04 2.97 3.28 1x6cA19 GLU 70 H 0.00 0.76 0.20 -0.55 8.60 9.02 1x6cA19 GLU 70 HA -0.00 0.16 1.02 -0.75 4.29 4.71 1x6cA19 GLU 70 HB2 0.01 0.06 -0.03 -0.04 2.09 2.09 1x6cA19 GLU 70 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 1x6cA19 GLU 70 HG2 0.03 0.04 -0.67 -0.04 2.34 1.70 1x6cA19 GLU 70 HG3 0.03 0.01 -0.23 -0.04 2.34 2.11 1x6cA19 GLY 71 H -0.01 0.17 0.15 -0.55 8.43 8.19 1x6cA19 GLY 71 HA2 -0.02 0.04 0.33 -0.51 4.01 3.84 1x6cA19 GLY 71 HA3 -0.02 0.09 0.37 -0.51 4.01 3.94 1x6cA19 GLY 72 H -0.05 0.04 -0.34 -0.55 8.43 7.53 1x6cA19 GLY 72 HA2 -0.10 -0.01 0.19 -0.51 4.01 3.58 1x6cA19 GLY 72 HA3 -0.05 0.04 0.37 -0.51 4.01 3.86 1x6cA19 ARG 73 H -0.11 0.29 -0.42 -0.55 8.46 7.68 1x6cA19 ARG 73 HA -0.10 0.37 1.11 -0.75 4.34 4.97 1x6cA19 ARG 73 HB2 -0.04 0.19 0.05 -0.04 1.90 2.06 1x6cA19 ARG 73 HB3 -0.03 -0.09 0.01 -0.04 1.80 1.66 1x6cA19 ARG 73 HG2 -0.03 -0.05 0.01 -0.04 1.67 1.56 1x6cA19 ARG 73 HG3 -0.04 0.12 -0.31 -0.04 1.67 1.39 1x6cA19 ARG 73 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.14 1x6cA19 ARG 73 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.08 1x6cA19 TYR 74 H 0.18 0.40 0.24 -0.55 8.29 8.56 1x6cA19 TYR 74 HA 0.15 0.41 0.90 -0.75 4.56 5.27 1x6cA19 TYR 74 HB2 0.30 -0.10 -0.13 -0.04 3.06 3.08 1x6cA19 TYR 74 HB3 0.21 -0.03 -0.21 -0.04 2.98 2.92 1x6cA19 TYR 74 HD2 0.16 -0.02 -0.54 -0.04 7.15 6.71 1x6cA19 TYR 74 HE2 0.30 0.05 -0.10 -0.04 6.85 7.07 1x6cA19 THR 75 H 0.28 0.47 0.27 -0.55 8.28 8.76 1x6cA19 THR 75 HA 0.34 0.11 0.65 -0.75 4.39 4.73 1x6cA19 THR 75 HB 0.07 0.27 0.01 -0.04 4.32 4.63 1x6cA19 THR 75 HG23 0.08 0.06 -0.03 -0.04 1.22 1.29 1x6cA19 VAL 76 H 0.25 0.22 0.14 -0.55 8.24 8.30 1x6cA19 VAL 76 HA 0.03 0.36 0.79 -0.75 4.13 4.55 1x6cA19 VAL 76 HB -0.17 0.04 0.13 -0.04 2.12 2.08 1x6cA19 VAL 76 HG13 -0.29 0.00 -0.08 -0.04 0.97 0.56 1x6cA19 VAL 76 HG23 0.07 -0.02 -0.08 -0.04 0.95 0.89 1x6cA19 GLY 77 H 0.09 0.03 -0.35 -0.55 8.43 7.66 1x6cA19 GLY 77 HA2 0.04 0.03 0.22 -0.51 4.01 3.79 1x6cA19 GLY 77 HA3 0.03 0.21 0.84 -0.51 4.01 4.58 1x6cA19 GLY 78 H 0.10 -0.12 0.03 -0.55 8.43 7.89 1x6cA19 GLY 78 HA2 0.05 0.22 0.78 -0.51 4.01 4.54 1x6cA19 GLY 78 HA3 0.09 -0.01 0.28 -0.51 4.01 3.86 1x6cA19 LEU 79 H 0.02 0.09 0.14 -0.55 8.37 8.07 1x6cA19 LEU 79 HA -0.01 0.10 0.40 -0.75 4.35 4.09 1x6cA19 LEU 79 HB2 -0.01 -0.06 0.18 -0.04 1.64 1.71 1x6cA19 LEU 79 HB3 -0.03 0.03 -0.00 -0.04 1.64 1.59 1x6cA19 LEU 79 HG -0.01 0.01 0.03 -0.04 1.64 1.63 1x6cA19 LEU 79 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1x6cA19 LEU 79 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 1x6cA19 GLU 80 H -0.04 -0.03 0.00 -0.55 8.60 7.98 1x6cA19 GLU 80 HA -0.22 0.01 0.35 -0.75 4.29 3.68 1x6cA19 GLU 80 HB2 -0.13 -0.07 0.02 -0.04 2.09 1.87 1x6cA19 GLU 80 HB3 -0.49 0.10 0.06 -0.04 1.99 1.62 1x6cA19 GLU 80 HG2 -0.10 0.05 0.06 -0.04 2.34 2.31 1x6cA19 GLU 80 HG3 -0.07 -0.08 0.10 -0.04 2.34 2.25 1x6cA19 THR 81 H -0.53 0.09 0.22 -0.55 8.28 7.51 1x6cA19 THR 81 HA -0.40 0.37 0.91 -0.75 4.39 4.52 1x6cA19 THR 81 HB -0.11 -0.11 0.16 -0.04 4.32 4.21 1x6cA19 THR 81 HG23 -0.07 0.08 -0.19 -0.04 1.22 1.00 1x6cA19 PHE 82 H 0.04 0.26 0.35 -0.55 8.34 8.44 1x6cA19 PHE 82 HA 0.01 0.13 0.57 -0.75 4.62 4.58 1x6cA19 PHE 82 HB2 0.20 -0.06 -0.20 -0.04 3.15 3.05 1x6cA19 PHE 82 HB3 0.08 -0.13 -0.01 -0.04 3.06 2.96 1x6cA19 PHE 82 HD2 0.03 0.02 -0.21 -0.04 7.28 7.08 1x6cA19 PHE 82 HE2 -0.35 -0.05 -0.08 -0.04 7.38 6.86 1x6cA19 PHE 82 HZ -0.96 -0.03 -0.09 -0.04 7.32 6.19 1x6cA19 ASP 83 H 0.24 0.03 0.21 -0.55 8.40 8.32 1x6cA19 ASP 83 HA 0.08 0.41 1.03 -0.75 4.63 5.39 1x6cA19 ASP 83 HB2 0.11 -0.09 0.16 -0.04 2.71 2.85 1x6cA19 ASP 83 HB3 0.08 0.02 0.03 -0.04 2.70 2.79 1x6cA19 SER 84 H 0.22 0.01 0.19 -0.55 8.46 8.34 1x6cA19 SER 84 HA 0.30 0.36 0.98 -0.75 4.49 5.37 1x6cA19 SER 84 HB2 0.11 -0.12 0.09 -0.04 3.95 3.99 1x6cA19 SER 84 HB3 0.10 -0.03 0.12 -0.04 3.93 4.08 1x6cA19 LEU 85 H -0.05 0.29 0.12 -0.55 8.37 8.18 1x6cA19 LEU 85 HA -0.35 0.14 0.33 -0.75 4.35 3.72 1x6cA19 LEU 85 HB2 -0.10 0.04 0.12 -0.04 1.64 1.65 1x6cA19 LEU 85 HB3 -0.18 0.01 -0.04 -0.04 1.64 1.38 1x6cA19 LEU 85 HG -0.58 0.04 -0.05 -0.04 1.64 1.01 1x6cA19 LEU 85 HD13 -0.38 -0.00 -0.09 -0.04 0.93 0.43 1x6cA19 LEU 85 HD23 -1.51 0.00 -0.13 -0.04 0.89 -0.79 1x6cA19 THR 86 H 0.15 0.12 -0.22 -0.55 8.28 7.78 1x6cA19 THR 86 HA 0.20 0.09 0.42 -0.75 4.39 4.35 1x6cA19 THR 86 HB 0.16 -0.01 0.05 -0.04 4.32 4.48 1x6cA19 THR 86 HG23 0.23 0.04 -0.05 -0.04 1.22 1.40 1x6cA19 ASP 87 H 0.06 0.08 -0.24 -0.55 8.40 7.75 1x6cA19 ASP 87 HA 0.04 0.15 0.36 -0.75 4.63 4.42 1x6cA19 ASP 87 HB2 0.13 -0.14 0.18 -0.04 2.71 2.83 1x6cA19 ASP 87 HB3 0.21 0.08 0.04 -0.04 2.70 2.99 1x6cA19 LEU 88 H -0.22 0.09 -0.76 -0.55 8.37 6.93 1x6cA19 LEU 88 HA -1.69 0.19 0.63 -0.75 4.35 2.73 1x6cA19 LEU 88 HB2 -0.65 0.00 -0.12 -0.04 1.64 0.83 1x6cA19 LEU 88 HB3 -0.39 0.01 0.11 -0.04 1.64 1.33 1x6cA19 LEU 88 HG -0.50 0.01 -0.13 -0.04 1.64 0.98 1x6cA19 LEU 88 HD13 0.09 0.01 -0.29 -0.04 0.93 0.70 1x6cA19 LEU 88 HD23 -0.20 -0.01 -0.35 -0.04 0.89 0.28 1x6cA19 VAL 89 H -0.35 0.98 0.21 -0.55 8.24 8.52 1x6cA19 VAL 89 HA -0.36 0.04 0.39 -0.75 4.13 3.45 1x6cA19 VAL 89 HB -0.67 0.02 0.13 -0.04 2.12 1.56 1x6cA19 VAL 89 HG13 -0.89 0.01 -0.22 -0.04 0.97 -0.16 1x6cA19 VAL 89 HG23 -0.71 -0.03 -0.08 -0.04 0.95 0.09 1x6cA19 GLU 90 H -0.14 0.70 -0.08 -0.55 8.60 8.53 1x6cA19 GLU 90 HA -0.08 0.09 0.39 -0.75 4.29 3.93 1x6cA19 GLU 90 HB2 0.01 0.08 0.07 -0.04 2.09 2.21 1x6cA19 GLU 90 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 1x6cA19 GLU 90 HG2 0.08 0.01 0.00 -0.04 2.34 2.39 1x6cA19 GLU 90 HG3 0.11 -0.03 0.08 -0.04 2.34 2.46 1x6cA19 HIS 91 H -0.10 0.12 -1.19 -0.55 8.41 6.70 1x6cA19 HIS 91 HA -0.11 0.16 0.76 -0.75 4.63 4.69 1x6cA19 HIS 91 HB2 -0.02 0.12 0.12 -0.04 3.26 3.45 1x6cA19 HIS 91 HB3 -0.45 0.12 0.22 -0.04 3.20 3.04 1x6cA19 HIS 91 HD2 0.02 0.01 0.05 -0.04 6.97 7.00 1x6cA19 HIS 91 HE1 -0.48 -0.03 -0.05 -0.04 7.75 7.15 1x6cA19 PHE 92 H 0.02 0.52 0.10 -0.55 8.34 8.43 1x6cA19 PHE 92 HA -0.20 0.08 0.62 -0.75 4.62 4.36 1x6cA19 PHE 92 HB2 -0.22 0.04 0.04 -0.04 3.15 2.98 1x6cA19 PHE 92 HB3 -0.15 -0.04 -0.05 -0.04 3.06 2.78 1x6cA19 PHE 92 HD2 -0.11 0.30 -0.01 -0.04 7.28 7.42 1x6cA19 PHE 92 HE2 0.14 -0.02 -0.05 -0.04 7.38 7.41 1x6cA19 PHE 92 HZ 0.24 -0.09 -0.04 -0.04 7.32 7.38 1x6cA19 LYS 93 H -0.14 0.24 -0.47 -0.55 8.42 7.50 1x6cA19 LYS 93 HA -0.19 -0.02 0.41 -0.75 4.32 3.77 1x6cA19 LYS 93 HB2 -0.15 -0.04 0.11 -0.04 1.87 1.74 1x6cA19 LYS 93 HB3 -0.10 0.04 0.02 -0.04 1.79 1.71 1x6cA19 LYS 93 HG2 -0.37 0.09 -0.01 -0.04 1.46 1.13 1x6cA19 LYS 93 HG3 -0.64 -0.05 -0.05 -0.04 1.46 0.68 1x6cA19 LYS 93 HD2 -0.30 -0.15 -0.18 -0.04 1.69 1.02 1x6cA19 LYS 93 HD3 -0.14 -0.09 -0.32 -0.04 1.68 1.09 1x6cA19 LYS 93 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 1x6cA19 LYS 93 HE3 0.02 0.16 -0.03 -0.04 2.99 3.10 1x6cA19 LYS 94 H -0.12 -0.00 -0.83 -0.55 8.42 6.91 1x6cA19 LYS 94 HA -0.05 0.24 0.87 -0.75 4.32 4.63 1x6cA19 LYS 94 HB2 -0.09 -0.01 -0.02 -0.04 1.87 1.71 1x6cA19 LYS 94 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 1x6cA19 LYS 94 HG2 -0.08 -0.01 -0.23 -0.04 1.46 1.09 1x6cA19 LYS 94 HG3 -0.17 0.19 0.02 -0.04 1.46 1.46 1x6cA19 LYS 94 HD2 -0.07 -0.05 0.02 -0.04 1.69 1.55 1x6cA19 LYS 94 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.61 1x6cA19 LYS 94 HE2 -0.22 0.20 0.24 -0.04 2.99 3.16 1x6cA19 LYS 94 HE3 -0.09 -0.09 0.08 -0.04 2.99 2.85 1x6cA19 THR 95 H -0.19 0.27 0.15 -0.55 8.28 7.96 1x6cA19 THR 95 HA -0.03 0.02 0.40 -0.75 4.39 4.02 1x6cA19 THR 95 HB -0.09 -0.03 0.07 -0.04 4.32 4.23 1x6cA19 THR 95 HG23 -0.40 0.04 0.12 -0.04 1.22 0.95 1x6cA19 GLY 96 H 0.03 0.05 -0.11 -0.55 8.43 7.85 1x6cA19 GLY 96 HA2 0.03 -0.01 0.33 -0.51 4.01 3.85 1x6cA19 GLY 96 HA3 0.06 0.22 0.73 -0.51 4.01 4.51 1x6cA19 ILE 97 H -0.25 0.77 0.27 -0.55 8.25 8.48 1x6cA19 ILE 97 HA -0.08 0.18 0.89 -0.75 4.18 4.42 1x6cA19 ILE 97 HB -0.17 -0.06 -0.11 -0.04 1.89 1.50 1x6cA19 ILE 97 HG12 -0.46 0.00 -0.08 -0.04 1.49 0.92 1x6cA19 ILE 97 HG13 -0.08 0.09 -0.63 -0.04 1.21 0.56 1x6cA19 ILE 97 HG23 -0.20 0.00 -0.18 -0.04 0.93 0.50 1x6cA19 ILE 97 HD13 -0.24 -0.02 -0.20 -0.04 0.88 0.38 1x6cA19 GLU 98 H -0.30 0.19 0.13 -0.55 8.60 8.08 1x6cA19 GLU 98 HA -0.99 0.14 1.12 -0.75 4.29 3.81 1x6cA19 GLU 98 HB2 -1.74 0.02 -0.06 -0.04 2.09 0.27 1x6cA19 GLU 98 HB3 -0.46 -0.05 0.07 -0.04 1.99 1.52 1x6cA19 GLU 98 HG2 -0.39 0.29 -0.23 -0.04 2.34 1.97 1x6cA19 GLU 98 HG3 -1.00 0.04 -0.11 -0.04 2.34 1.23 1x6cA19 GLU 99 H -0.28 0.86 0.30 -0.55 8.60 8.93 1x6cA19 GLU 99 HA -0.12 0.13 0.59 -0.75 4.29 4.14 1x6cA19 GLU 99 HB2 -0.05 0.20 0.10 -0.04 2.09 2.30 1x6cA19 GLU 99 HB3 -0.04 -0.24 0.14 -0.04 1.99 1.81 1x6cA19 GLU 99 HG2 -0.07 -0.01 -0.07 -0.04 2.34 2.15 1x6cA19 GLU 99 HG3 -0.07 0.04 -0.20 -0.04 2.34 2.07 1x6cA19 ALA 100 H -0.05 0.14 0.18 -0.55 8.40 8.13 1x6cA19 ALA 100 HA -0.04 0.21 0.56 -0.75 4.34 4.32 1x6cA19 ALA 100 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1x6cA19 SER 101 H -0.02 -0.02 -0.12 -0.55 8.46 7.75 1x6cA19 SER 101 HA 0.00 0.18 0.52 -0.75 4.49 4.43 1x6cA19 SER 101 HB2 0.00 -0.07 0.09 -0.04 3.95 3.92 1x6cA19 SER 101 HB3 0.02 0.03 -0.01 -0.04 3.93 3.93 1x6cA19 GLY 102 H -0.01 0.13 -0.58 -0.55 8.43 7.43 1x6cA19 GLY 102 HA2 0.05 0.08 0.20 -0.51 4.01 3.83 1x6cA19 GLY 102 HA3 0.06 0.20 0.75 -0.51 4.01 4.51 1x6cA19 ALA 103 H 0.04 -0.04 -0.25 -0.55 8.40 7.61 1x6cA19 ALA 103 HA 0.18 0.15 0.50 -0.75 4.34 4.41 1x6cA19 ALA 103 HB3 0.10 0.01 0.01 -0.04 1.41 1.49 1x6cA19 PHE 104 H 0.28 0.18 0.21 -0.55 8.34 8.45 1x6cA19 PHE 104 HA -0.14 0.08 1.13 -0.75 4.62 4.93 1x6cA19 PHE 104 HB2 -0.03 -0.06 0.14 -0.04 3.15 3.16 1x6cA19 PHE 104 HB3 -0.50 0.11 -0.02 -0.04 3.06 2.61 1x6cA19 PHE 104 HD2 -0.10 0.08 -0.13 -0.04 7.28 7.09 1x6cA19 PHE 104 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.27 1x6cA19 PHE 104 HZ -0.00 -0.03 -0.06 -0.04 7.32 7.19 1x6cA19 VAL 105 H -0.38 1.11 0.42 -0.55 8.24 8.85 1x6cA19 VAL 105 HA -0.14 0.18 0.94 -0.75 4.13 4.35 1x6cA19 VAL 105 HB -0.09 -0.03 -0.09 -0.04 2.12 1.86 1x6cA19 VAL 105 HG13 0.32 -0.01 -0.18 -0.04 0.97 1.07 1x6cA19 VAL 105 HG23 0.18 0.00 -0.26 -0.04 0.95 0.83 1x6cA19 TYR 106 H -0.05 0.26 0.16 -0.55 8.29 8.10 1x6cA19 TYR 106 HA -0.12 0.10 0.70 -0.75 4.56 4.49 1x6cA19 TYR 106 HB2 -0.74 -0.02 -0.06 -0.04 3.06 2.20 1x6cA19 TYR 106 HB3 -0.28 0.14 -0.08 -0.04 2.98 2.72 1x6cA19 TYR 106 HD2 -0.98 0.03 -0.11 -0.04 7.15 6.05 1x6cA19 TYR 106 HE2 -0.20 0.05 -0.08 -0.04 6.85 6.58 1x6cA19 LEU 107 H 0.01 0.30 -0.01 -0.55 8.37 8.12 1x6cA19 LEU 107 HA 0.20 0.09 0.67 -0.75 4.35 4.57 1x6cA19 LEU 107 HB2 -0.32 0.07 0.08 -0.04 1.64 1.43 1x6cA19 LEU 107 HB3 -0.28 -0.06 -0.12 -0.04 1.64 1.13 1x6cA19 LEU 107 HG -0.06 -0.04 -0.35 -0.04 1.64 1.16 1x6cA19 LEU 107 HD13 -0.12 -0.01 -0.22 -0.04 0.93 0.54 1x6cA19 LEU 107 HD23 -0.81 -0.03 -0.19 -0.04 0.89 -0.17 1x6cA19 ARG 108 H 0.29 0.47 0.18 -0.55 8.46 8.85 1x6cA19 ARG 108 HA 0.09 0.10 0.59 -0.75 4.34 4.36 1x6cA19 ARG 108 HB2 0.30 0.30 0.32 -0.04 1.90 2.77 1x6cA19 ARG 108 HB3 0.17 -0.06 0.04 -0.04 1.80 1.91 1x6cA19 ARG 108 HG2 0.02 -0.03 -0.02 -0.04 1.67 1.60 1x6cA19 ARG 108 HG3 0.17 -0.03 0.02 -0.04 1.67 1.79 1x6cA19 ARG 108 HD2 0.38 0.02 0.02 -0.04 3.22 3.60 1x6cA19 ARG 108 HD3 0.18 0.00 0.03 -0.04 3.22 3.39 1x6cA19 GLN 109 H 0.24 0.50 0.29 -0.55 8.47 8.95 1x6cA19 GLN 109 HA 0.22 0.17 0.77 -0.75 4.36 4.76 1x6cA19 GLN 109 HB2 0.11 0.01 0.10 -0.04 2.15 2.33 1x6cA19 GLN 109 HB3 0.14 0.01 -0.16 -0.04 2.02 1.98 1x6cA19 GLN 109 HG2 0.09 -0.03 0.07 -0.04 2.40 2.49 1x6cA19 GLN 109 HG3 0.01 0.02 -0.09 -0.04 2.39 2.30 1x6cA19 GLN 109 HE21 0.18 0.13 -0.06 -0.04 6.97 7.18 1x6cA19 GLN 109 HE22 0.14 0.02 -0.05 -0.04 7.69 7.76 1x6cA19 PRO 110 HA -0.59 0.17 0.63 -0.51 4.44 4.14 1x6cA19 PRO 110 HB2 -0.09 0.34 0.08 -0.04 2.28 2.56 1x6cA19 PRO 110 HB3 -0.61 -0.16 -0.01 -0.04 2.02 1.20 1x6cA19 PRO 110 HG2 0.29 0.10 0.03 -0.04 2.03 2.41 1x6cA19 PRO 110 HG3 0.51 -0.08 -0.02 -0.04 2.03 2.40 1x6cA19 PRO 110 HD2 0.15 0.11 0.21 -0.04 3.68 4.10 1x6cA19 PRO 110 HD3 0.33 0.18 0.15 -0.04 3.65 4.27 1x6cA19 TYR 111 H -0.14 0.30 0.33 -0.55 8.29 8.22 1x6cA19 TYR 111 HA -0.27 0.09 0.79 -0.75 4.56 4.42 1x6cA19 TYR 111 HB2 -0.07 0.07 -0.05 -0.04 3.06 2.97 1x6cA19 TYR 111 HB3 0.26 -0.05 0.17 -0.04 2.98 3.32 1x6cA19 TYR 111 HD2 -0.22 0.03 -0.08 -0.04 7.15 6.83 1x6cA19 TYR 111 HE2 -0.11 0.00 -0.11 -0.04 6.85 6.59 1x6cA19 TYR 112 H -0.58 0.17 0.12 -0.55 8.29 7.44 1x6cA19 TYR 112 HA -0.16 0.09 0.41 -0.75 4.56 4.15 1x6cA19 TYR 112 HB2 -0.12 -0.09 0.08 -0.04 3.06 2.89 1x6cA19 TYR 112 HB3 -0.09 0.03 0.02 -0.04 2.98 2.89 1x6cA19 TYR 112 HD2 -0.04 -0.00 -0.02 -0.04 7.15 7.04 1x6cA19 TYR 112 HE2 0.04 -0.05 0.01 -0.04 6.85 6.81 1x6cA19 SER 113 H -0.37 -0.04 -0.04 -0.55 8.46 7.46 1x6cA19 SER 113 HA -0.38 -0.06 0.27 -0.75 4.49 3.58 1x6cA19 SER 113 HB2 -0.80 -0.07 -0.33 -0.04 3.95 2.72 1x6cA19 SER 113 HB3 0.02 0.27 -0.07 -0.04 3.93 4.11 1x6cA19 GLY 114 H -0.05 0.01 -0.02 -0.55 8.43 7.82 1x6cA19 GLY 114 HA2 -0.01 0.25 0.77 -0.51 4.01 4.50 1x6cA19 GLY 114 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.79 1x6cA19 PRO 115 HA 0.01 0.16 0.58 -0.51 4.44 4.67 1x6cA19 PRO 115 HB2 0.00 0.06 -0.04 -0.04 2.28 2.27 1x6cA19 PRO 115 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 1x6cA19 PRO 115 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 1x6cA19 PRO 115 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1x6cA19 PRO 115 HD2 -0.00 0.04 0.19 -0.04 3.68 3.87 1x6cA19 PRO 115 HD3 -0.00 0.15 0.19 -0.04 3.65 3.94 1x6cA19 SER 116 H 0.01 0.03 -0.01 -0.55 8.46 7.94 1x6cA19 SER 116 HA 0.01 -0.03 0.33 -0.75 4.49 4.05 1x6cA19 SER 116 HB2 0.02 0.15 -0.58 -0.04 3.95 3.49 1x6cA19 SER 116 HB3 0.02 -0.01 -0.12 -0.04 3.93 3.77 1x6cA19 SER 117 H 0.01 0.14 0.06 -0.55 8.46 8.13 1x6cA19 SER 117 HA 0.01 0.20 0.91 -0.75 4.49 4.85 1x6cA19 SER 117 HB2 0.01 -0.07 0.10 -0.04 3.95 3.94 1x6cA19 SER 117 HB3 0.00 0.07 0.05 -0.04 3.93 4.01 1x6cA19 GLY 118 H 0.01 0.18 0.01 -0.55 8.43 8.08 1x6cA19 GLY 118 HA2 0.00 0.10 0.18 -0.51 4.01 3.78 1x6cA19 GLY 118 HA3 0.00 0.05 0.16 -0.51 4.01 3.72