============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 19 0.840 17.972 13.675 -30.947 -99.200 -91.000 TRP 20 1.040 15.352 8.690 -24.565 -99.200 -91.000 TRP6 20 1.020 16.268 7.554 -22.711 -99.200 -91.000 TRP 28 1.040 17.914 5.194 -17.807 -99.200 -91.000 TRP6 28 1.020 19.350 6.559 -16.526 -99.200 -91.000 TYR 37 0.840 20.382 10.595 -8.457 -99.200 -91.000 HIS 43 0.900 13.129 20.863 -15.482 -99.200 -91.000 PHE 44 1.000 17.613 17.953 -14.998 -99.200 -91.000 PHE 57 1.000 25.454 13.569 -9.216 -99.200 -91.000 TYR 63 0.840 24.643 19.464 -1.331 -99.200 -91.000 HIS 84 0.900 24.606 11.382 -29.323 -99.200 -91.000 HIS 85 0.900 26.885 8.074 -33.673 -99.200 -91.000 HIS 89 0.900 36.848 5.261 -33.835 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8cA19 GLY 1 HA2 -0.00 -0.07 0.17 -0.51 4.01 3.60 2d8cA19 GLY 1 HA3 -0.00 -0.01 0.16 -0.51 4.01 3.64 2d8cA19 SER 2 H -0.00 0.10 0.03 -0.55 8.46 8.05 2d8cA19 SER 2 HA -0.00 0.08 0.43 -0.75 4.49 4.24 2d8cA19 SER 2 HB2 0.00 -0.04 0.19 -0.04 3.95 4.07 2d8cA19 SER 2 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2d8cA19 SER 3 H -0.00 0.36 0.37 -0.55 8.46 8.64 2d8cA19 SER 3 HA 0.00 0.04 0.69 -0.75 4.49 4.47 2d8cA19 SER 3 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 2d8cA19 SER 3 HB3 -0.00 0.08 0.08 -0.04 3.93 4.04 2d8cA19 GLY 4 H 0.01 0.13 0.15 -0.55 8.43 8.18 2d8cA19 GLY 4 HA2 0.01 0.23 0.88 -0.51 4.01 4.62 2d8cA19 GLY 4 HA3 0.02 -0.01 0.30 -0.51 4.01 3.81 2d8cA19 SER 5 H 0.05 0.23 0.16 -0.55 8.46 8.34 2d8cA19 SER 5 HA 0.05 0.13 0.78 -0.75 4.49 4.70 2d8cA19 SER 5 HB2 0.14 -0.03 0.00 -0.04 3.95 4.02 2d8cA19 SER 5 HB3 0.19 0.04 -0.04 -0.04 3.93 4.08 2d8cA19 SER 6 H 0.03 0.23 0.18 -0.55 8.46 8.35 2d8cA19 SER 6 HA 0.04 0.19 0.93 -0.75 4.49 4.89 2d8cA19 SER 6 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 2d8cA19 SER 6 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 2d8cA19 GLY 7 H 0.00 0.08 0.10 -0.55 8.43 8.06 2d8cA19 GLY 7 HA2 -0.03 0.00 0.39 -0.51 4.01 3.87 2d8cA19 GLY 7 HA3 -0.07 0.23 0.93 -0.51 4.01 4.60 2d8cA19 MET 8 H -0.01 0.08 0.16 -0.55 8.47 8.15 2d8cA19 MET 8 HA -0.04 0.19 0.80 -0.75 4.52 4.72 2d8cA19 MET 8 HB2 0.04 0.01 -0.02 -0.04 2.15 2.14 2d8cA19 MET 8 HB3 0.08 -0.06 -0.00 -0.04 2.03 2.01 2d8cA19 MET 8 HG2 0.16 0.06 -0.10 -0.04 2.63 2.71 2d8cA19 MET 8 HG3 0.06 -0.12 -0.16 -0.04 2.56 2.30 2d8cA19 MET 8 HE3 0.11 -0.02 -0.09 -0.04 2.10 2.05 2d8cA19 LEU 9 H 0.05 0.06 0.12 -0.55 8.37 8.06 2d8cA19 LEU 9 HA 0.01 0.25 0.95 -0.75 4.35 4.80 2d8cA19 LEU 9 HB2 0.04 -0.09 0.13 -0.04 1.64 1.68 2d8cA19 LEU 9 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 2d8cA19 LEU 9 HG -0.04 -0.07 -0.11 -0.04 1.64 1.39 2d8cA19 LEU 9 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 2d8cA19 LEU 9 HD23 -0.04 0.04 -0.13 -0.04 0.89 0.72 2d8cA19 SER 10 H 0.09 0.14 0.20 -0.55 8.46 8.34 2d8cA19 SER 10 HA 0.04 0.20 0.68 -0.75 4.49 4.65 2d8cA19 SER 10 HB2 0.05 0.07 -0.23 -0.04 3.95 3.80 2d8cA19 SER 10 HB3 0.08 -0.06 -0.08 -0.04 3.93 3.83 2d8cA19 ALA 11 H 0.03 0.10 0.15 -0.55 8.40 8.13 2d8cA19 ALA 11 HA -0.01 0.17 0.79 -0.75 4.34 4.53 2d8cA19 ALA 11 HB3 -0.09 0.02 0.06 -0.04 1.41 1.36 2d8cA19 ARG 12 H 0.02 -0.01 0.13 -0.55 8.46 8.05 2d8cA19 ARG 12 HA 0.05 0.08 0.34 -0.75 4.34 4.05 2d8cA19 ARG 12 HB2 0.03 -0.02 0.16 -0.04 1.90 2.03 2d8cA19 ARG 12 HB3 0.06 -0.11 0.11 -0.04 1.80 1.82 2d8cA19 ARG 12 HG2 0.04 0.01 0.00 -0.04 1.67 1.68 2d8cA19 ARG 12 HG3 0.07 0.03 -0.13 -0.04 1.67 1.59 2d8cA19 ARG 12 HD2 0.07 0.05 0.02 -0.04 3.22 3.32 2d8cA19 ARG 12 HD3 0.03 -0.04 0.04 -0.04 3.22 3.21 2d8cA19 THR 13 H 0.10 -0.08 -0.21 -0.55 8.28 7.54 2d8cA19 THR 13 HA 0.12 0.04 0.30 -0.75 4.39 4.11 2d8cA19 THR 13 HB 0.09 0.01 0.04 -0.04 4.32 4.43 2d8cA19 THR 13 HG23 0.16 -0.03 -0.24 -0.04 1.22 1.07 2d8cA19 MET 14 H 0.12 0.12 0.13 -0.55 8.47 8.30 2d8cA19 MET 14 HA 0.20 0.12 0.85 -0.75 4.52 4.94 2d8cA19 MET 14 HB2 0.08 0.04 0.10 -0.04 2.15 2.33 2d8cA19 MET 14 HB3 0.10 0.02 0.17 -0.04 2.03 2.28 2d8cA19 MET 14 HG2 0.39 0.24 -0.16 -0.04 2.63 3.05 2d8cA19 MET 14 HG3 0.19 -0.15 -0.10 -0.04 2.56 2.47 2d8cA19 MET 14 HE3 0.35 0.00 0.00 -0.04 2.10 2.41 2d8cA19 LYS 15 H 0.09 0.03 -0.02 -0.55 8.42 7.96 2d8cA19 LYS 15 HA 0.02 0.20 0.38 -0.75 4.32 4.17 2d8cA19 LYS 15 HB2 0.07 -0.13 0.07 -0.04 1.87 1.84 2d8cA19 LYS 15 HB3 0.07 0.08 -0.06 -0.04 1.79 1.83 2d8cA19 LYS 15 HG2 0.05 0.02 0.01 -0.04 1.46 1.49 2d8cA19 LYS 15 HG3 0.02 0.17 0.00 -0.04 1.46 1.61 2d8cA19 LYS 15 HD2 0.05 -0.03 -0.07 -0.04 1.69 1.60 2d8cA19 LYS 15 HD3 0.06 -0.12 0.04 -0.04 1.68 1.62 2d8cA19 LYS 15 HE2 0.03 0.10 -0.00 -0.04 2.99 3.07 2d8cA19 LYS 15 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.97 2d8cA19 GLU 16 H 0.03 -0.10 -0.23 -0.55 8.60 7.75 2d8cA19 GLU 16 HA 0.24 0.30 0.88 -0.75 4.29 4.95 2d8cA19 GLU 16 HB2 0.17 -0.25 0.01 -0.04 2.09 1.98 2d8cA19 GLU 16 HB3 0.31 0.12 0.02 -0.04 1.99 2.40 2d8cA19 GLU 16 HG2 0.14 -0.01 -0.00 -0.04 2.34 2.43 2d8cA19 GLU 16 HG3 0.11 -0.10 0.09 -0.04 2.34 2.40 2d8cA19 VAL 17 H -0.38 0.02 0.01 -0.55 8.24 7.35 2d8cA19 VAL 17 HA -2.77 -0.03 0.32 -0.75 4.13 0.89 2d8cA19 VAL 17 HB -0.91 0.05 -0.01 -0.04 2.12 1.20 2d8cA19 VAL 17 HG13 -0.52 0.04 -0.25 -0.04 0.97 0.20 2d8cA19 VAL 17 HG23 -2.01 -0.02 0.14 -0.04 0.95 -0.98 2d8cA19 VAL 18 H -0.45 -0.20 -0.88 -0.55 8.24 6.16 2d8cA19 VAL 18 HA -0.42 0.21 0.48 -0.75 4.13 3.65 2d8cA19 VAL 18 HB -0.59 -0.02 -0.04 -0.04 2.12 1.43 2d8cA19 VAL 18 HG13 -0.56 0.08 -0.11 -0.04 0.97 0.34 2d8cA19 VAL 18 HG23 -0.98 -0.03 -0.06 -0.04 0.95 -0.16 2d8cA19 TYR 19 H -0.19 -0.02 -0.01 -0.55 8.29 7.52 2d8cA19 TYR 19 HA 0.01 0.23 0.57 -0.75 4.56 4.62 2d8cA19 TYR 19 HB2 0.08 -0.08 -0.01 -0.04 3.06 3.01 2d8cA19 TYR 19 HB3 0.05 0.08 0.03 -0.04 2.98 3.09 2d8cA19 TYR 19 HD2 0.01 -0.05 -0.05 -0.04 7.15 7.02 2d8cA19 TYR 19 HE2 0.02 0.02 -0.03 -0.04 6.85 6.82 2d8cA19 TRP 20 H 0.10 -0.10 -0.72 -0.55 7.97 6.70 2d8cA19 TRP 20 HA 0.04 0.08 0.30 -0.75 4.62 4.28 2d8cA19 TRP 20 HB2 -0.05 -0.07 -0.04 -0.04 3.23 3.03 2d8cA19 TRP 20 HB3 -0.01 -0.05 0.18 -0.04 3.23 3.31 2d8cA19 TRP 20 HD1 0.04 -0.04 -0.06 -0.04 7.22 7.12 2d8cA19 TRP 20 HE1 0.02 0.20 0.12 -0.04 10.20 10.50 2d8cA19 TRP 20 HE3 -0.12 -0.07 -0.00 -0.04 7.59 7.35 2d8cA19 TRP 20 HZ2 -0.03 0.24 0.12 -0.04 7.44 7.73 2d8cA19 TRP 20 HZ3 -0.55 0.05 -0.02 -0.04 7.13 6.57 2d8cA19 TRP 20 HH2 -0.27 0.06 0.02 -0.04 7.19 6.96 2d8cA19 SER 21 H 0.14 0.03 0.22 -0.55 8.46 8.31 2d8cA19 SER 21 HA 0.10 0.38 0.95 -0.75 4.49 5.17 2d8cA19 SER 21 HB2 0.02 -0.05 0.15 -0.04 3.95 4.03 2d8cA19 SER 21 HB3 0.04 -0.14 0.14 -0.04 3.93 3.93 2d8cA19 PRO 22 HA 0.10 0.45 0.30 -0.51 4.44 4.79 2d8cA19 PRO 22 HB2 0.10 0.14 0.08 -0.04 2.28 2.56 2d8cA19 PRO 22 HB3 0.09 0.14 0.01 -0.04 2.02 2.22 2d8cA19 PRO 22 HG2 0.06 0.00 0.06 -0.04 2.03 2.11 2d8cA19 PRO 22 HG3 0.06 0.08 0.08 -0.04 2.03 2.21 2d8cA19 PRO 22 HD2 0.06 0.03 0.26 -0.04 3.68 3.99 2d8cA19 PRO 22 HD3 0.07 0.22 0.19 -0.04 3.65 4.09 2d8cA19 LYS 23 H 0.05 -0.03 -0.30 -0.55 8.42 7.59 2d8cA19 LYS 23 HA 0.05 0.29 0.78 -0.75 4.32 4.69 2d8cA19 LYS 23 HB2 0.02 -0.06 0.07 -0.04 1.87 1.86 2d8cA19 LYS 23 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 2d8cA19 LYS 23 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 2d8cA19 LYS 23 HG3 0.03 0.04 0.05 -0.04 1.46 1.54 2d8cA19 LYS 23 HD2 0.05 0.07 -0.08 -0.04 1.69 1.68 2d8cA19 LYS 23 HD3 0.05 -0.11 -0.45 -0.04 1.68 1.13 2d8cA19 LYS 23 HE2 0.04 -0.07 0.01 -0.04 2.99 2.92 2d8cA19 LYS 23 HE3 0.03 0.00 -0.01 -0.04 2.99 2.98 2d8cA19 LYS 24 H 0.01 0.03 -0.20 -0.55 8.42 7.71 2d8cA19 LYS 24 HA -0.10 0.13 0.59 -0.75 4.32 4.19 2d8cA19 LYS 24 HB2 -0.24 0.03 0.10 -0.04 1.87 1.72 2d8cA19 LYS 24 HB3 -0.12 -0.13 0.26 -0.04 1.79 1.76 2d8cA19 LYS 24 HG2 -1.33 0.01 0.02 -0.04 1.46 0.12 2d8cA19 LYS 24 HG3 -0.76 0.06 -0.26 -0.04 1.46 0.46 2d8cA19 LYS 24 HD2 -0.37 -0.08 -0.13 -0.04 1.69 1.07 2d8cA19 LYS 24 HD3 -0.36 -0.01 0.02 -0.04 1.68 1.30 2d8cA19 LYS 24 HE2 -1.86 0.07 -0.04 -0.04 2.99 1.11 2d8cA19 LYS 24 HE3 -0.46 0.03 -0.08 -0.04 2.99 2.44 2d8cA19 VAL 25 H 0.12 0.42 0.06 -0.55 8.24 8.30 2d8cA19 VAL 25 HA 0.36 0.01 0.27 -0.75 4.13 4.01 2d8cA19 VAL 25 HB 0.19 0.26 -0.05 -0.04 2.12 2.47 2d8cA19 VAL 25 HG13 0.22 -0.01 -0.20 -0.04 0.97 0.94 2d8cA19 VAL 25 HG23 0.26 0.04 -0.13 -0.04 0.95 1.07 2d8cA19 ALA 26 H 0.12 0.12 -0.83 -0.55 8.40 7.26 2d8cA19 ALA 26 HA 0.15 0.07 0.38 -0.75 4.34 4.18 2d8cA19 ALA 26 HB3 0.07 0.06 0.02 -0.04 1.41 1.53 2d8cA19 ASP 27 H 0.06 0.34 0.00 -0.55 8.40 8.25 2d8cA19 ASP 27 HA 0.03 -0.03 0.37 -0.75 4.63 4.24 2d8cA19 ASP 27 HB2 -0.02 0.12 0.23 -0.04 2.71 2.99 2d8cA19 ASP 27 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 2d8cA19 TRP 28 H 0.24 0.46 -0.55 -0.55 7.97 7.57 2d8cA19 TRP 28 HA 0.02 0.02 0.36 -0.75 4.62 4.26 2d8cA19 TRP 28 HB2 0.04 -0.06 -0.01 -0.04 3.23 3.16 2d8cA19 TRP 28 HB3 0.16 0.25 0.02 -0.04 3.23 3.62 2d8cA19 TRP 28 HD1 0.19 -0.02 0.00 -0.04 7.22 7.35 2d8cA19 TRP 28 HE1 0.14 0.02 -0.02 -0.04 10.20 10.30 2d8cA19 TRP 28 HE3 0.12 0.14 -0.17 -0.04 7.59 7.64 2d8cA19 TRP 28 HZ2 0.05 0.25 -0.11 -0.04 7.44 7.60 2d8cA19 TRP 28 HZ3 0.01 -0.04 -0.13 -0.04 7.13 6.93 2d8cA19 TRP 28 HH2 0.01 -0.02 -0.29 -0.04 7.19 6.84 2d8cA19 LEU 29 H 0.21 0.56 -0.26 -0.55 8.37 8.32 2d8cA19 LEU 29 HA -0.35 0.08 0.46 -0.75 4.35 3.79 2d8cA19 LEU 29 HB2 0.09 0.10 0.13 -0.04 1.64 1.91 2d8cA19 LEU 29 HB3 0.06 0.11 -0.02 -0.04 1.64 1.75 2d8cA19 LEU 29 HG 0.42 0.27 0.05 -0.04 1.64 2.34 2d8cA19 LEU 29 HD13 0.16 -0.06 -0.28 -0.04 0.93 0.72 2d8cA19 LEU 29 HD23 0.28 -0.03 -0.08 -0.04 0.89 1.02 2d8cA19 LEU 30 H -0.00 0.54 -0.05 -0.55 8.37 8.31 2d8cA19 LEU 30 HA -0.04 -0.10 0.40 -0.75 4.35 3.84 2d8cA19 LEU 30 HB2 -0.01 0.12 0.02 -0.04 1.64 1.72 2d8cA19 LEU 30 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.62 2d8cA19 LEU 30 HG 0.02 0.14 -0.05 -0.04 1.64 1.72 2d8cA19 LEU 30 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 2d8cA19 LEU 30 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.80 2d8cA19 GLU 31 H -0.08 0.50 -0.35 -0.55 8.60 8.13 2d8cA19 GLU 31 HA -0.05 0.01 0.36 -0.75 4.29 3.85 2d8cA19 GLU 31 HB2 -0.03 0.10 0.10 -0.04 2.09 2.22 2d8cA19 GLU 31 HB3 -0.15 0.15 0.02 -0.04 1.99 1.97 2d8cA19 GLU 31 HG2 0.00 -0.02 -0.02 -0.04 2.34 2.27 2d8cA19 GLU 31 HG3 -0.05 0.00 0.01 -0.04 2.34 2.27 2d8cA19 ASN 32 H -0.22 0.24 -0.74 -0.55 8.53 7.26 2d8cA19 ASN 32 HA -0.12 0.18 0.83 -0.75 4.76 4.90 2d8cA19 ASN 32 HB2 -0.39 0.06 0.01 -0.04 2.88 2.51 2d8cA19 ASN 32 HB3 -0.20 -0.06 0.11 -0.04 2.79 2.60 2d8cA19 ASN 32 HD21 -1.03 0.29 0.05 -0.04 7.03 6.31 2d8cA19 ASN 32 HD22 -0.57 -0.06 -0.05 -0.04 7.74 7.02 2d8cA19 ALA 33 H -0.09 0.41 -0.32 -0.55 8.40 7.86 2d8cA19 ALA 33 HA -0.05 0.00 0.37 -0.75 4.34 3.91 2d8cA19 ALA 33 HB3 -0.04 0.02 0.09 -0.04 1.41 1.43 2d8cA19 MET 34 H -0.07 0.44 -0.05 -0.55 8.47 8.25 2d8cA19 MET 34 HA 0.01 0.16 0.86 -0.75 4.52 4.79 2d8cA19 MET 34 HB2 -0.05 0.00 0.13 -0.04 2.15 2.19 2d8cA19 MET 34 HB3 0.24 -0.14 0.10 -0.04 2.03 2.18 2d8cA19 MET 34 HG2 -0.03 0.14 -0.45 -0.04 2.63 2.25 2d8cA19 MET 34 HG3 -0.20 0.11 -0.28 -0.04 2.56 2.15 2d8cA19 MET 34 HE3 -0.55 0.03 -0.06 -0.04 2.10 1.48 2d8cA19 PRO 35 HA 0.00 0.08 0.36 -0.51 4.44 4.37 2d8cA19 PRO 35 HB2 -0.02 0.06 0.01 -0.04 2.28 2.29 2d8cA19 PRO 35 HB3 -0.01 0.04 0.06 -0.04 2.02 2.06 2d8cA19 PRO 35 HG2 -0.04 0.06 -0.07 -0.04 2.03 1.94 2d8cA19 PRO 35 HG3 -0.03 0.08 -0.02 -0.04 2.03 2.03 2d8cA19 PRO 35 HD2 -0.04 0.33 -0.40 -0.04 3.68 3.52 2d8cA19 PRO 35 HD3 -0.03 0.03 -0.22 -0.04 3.65 3.39 2d8cA19 GLU 36 H -0.08 0.11 -0.59 -0.55 8.60 7.49 2d8cA19 GLU 36 HA -0.11 0.16 0.52 -0.75 4.29 4.10 2d8cA19 GLU 36 HB2 -0.25 0.13 0.08 -0.04 2.09 2.01 2d8cA19 GLU 36 HB3 -0.17 0.01 0.04 -0.04 1.99 1.83 2d8cA19 GLU 36 HG2 -0.98 0.03 -0.35 -0.04 2.34 1.00 2d8cA19 GLU 36 HG3 -0.57 0.06 -0.19 -0.04 2.34 1.59 2d8cA19 TYR 37 H -0.01 0.30 -0.28 -0.55 8.29 7.75 2d8cA19 TYR 37 HA -0.06 0.18 0.65 -0.75 4.56 4.57 2d8cA19 TYR 37 HB2 0.01 0.14 0.01 -0.04 3.06 3.18 2d8cA19 TYR 37 HB3 -0.04 0.03 -0.01 -0.04 2.98 2.93 2d8cA19 TYR 37 HD2 -0.05 0.07 -0.04 -0.04 7.15 7.08 2d8cA19 TYR 37 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.72 2d8cA19 CYS 38 H 0.04 0.09 -0.44 -0.55 8.50 7.65 2d8cA19 CYS 38 HA 0.07 0.11 0.22 -0.75 4.58 4.23 2d8cA19 CYS 38 HB2 0.04 -0.06 0.08 -0.04 2.97 2.99 2d8cA19 CYS 38 HB3 0.02 0.08 -0.00 -0.04 2.97 3.04 2d8cA19 GLU 39 H 0.00 0.18 -0.35 -0.55 8.60 7.89 2d8cA19 GLU 39 HA 0.03 0.03 0.32 -0.75 4.29 3.91 2d8cA19 GLU 39 HB2 -0.01 0.10 0.05 -0.04 2.09 2.19 2d8cA19 GLU 39 HB3 0.01 0.01 -0.06 -0.04 1.99 1.91 2d8cA19 GLU 39 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2d8cA19 GLU 39 HG3 0.00 -0.03 0.02 -0.04 2.34 2.30 2d8cA19 PRO 40 HA 0.01 0.06 0.41 -0.51 4.44 4.41 2d8cA19 PRO 40 HB2 -0.23 0.02 -0.04 -0.04 2.28 1.99 2d8cA19 PRO 40 HB3 -0.04 -0.00 -0.01 -0.04 2.02 1.92 2d8cA19 PRO 40 HG2 -0.01 0.21 0.04 -0.04 2.03 2.22 2d8cA19 PRO 40 HG3 -0.01 0.02 0.03 -0.04 2.03 2.04 2d8cA19 PRO 40 HD2 -0.00 -0.16 -0.64 -0.04 3.68 2.83 2d8cA19 PRO 40 HD3 -0.02 0.15 0.04 -0.04 3.65 3.77 2d8cA19 LEU 41 H -0.07 0.36 -0.67 -0.55 8.37 7.45 2d8cA19 LEU 41 HA -0.52 0.08 0.81 -0.75 4.35 3.96 2d8cA19 LEU 41 HB2 0.01 0.03 -0.06 -0.04 1.64 1.58 2d8cA19 LEU 41 HB3 -0.01 -0.10 0.02 -0.04 1.64 1.50 2d8cA19 LEU 41 HG -0.23 0.06 -0.15 -0.04 1.64 1.28 2d8cA19 LEU 41 HD13 0.03 -0.05 -0.15 -0.04 0.93 0.73 2d8cA19 LEU 41 HD23 -0.91 0.00 -0.14 -0.04 0.89 -0.19 2d8cA19 GLU 42 H 0.13 0.26 -0.37 -0.55 8.60 8.07 2d8cA19 GLU 42 HA 0.11 0.06 0.57 -0.75 4.29 4.28 2d8cA19 GLU 42 HB2 0.11 -0.08 0.04 -0.04 2.09 2.12 2d8cA19 GLU 42 HB3 0.09 0.08 0.16 -0.04 1.99 2.28 2d8cA19 GLU 42 HG2 0.24 0.22 0.17 -0.04 2.34 2.92 2d8cA19 GLU 42 HG3 0.29 -0.12 0.04 -0.04 2.34 2.51 2d8cA19 HIS 43 H 0.45 0.13 -0.03 -0.55 8.41 8.41 2d8cA19 HIS 43 HA 0.10 0.18 0.79 -0.75 4.63 4.94 2d8cA19 HIS 43 HB2 0.05 -0.02 0.13 -0.04 3.26 3.38 2d8cA19 HIS 43 HB3 0.08 -0.01 0.02 -0.04 3.20 3.25 2d8cA19 HIS 43 HD2 0.23 -0.01 0.02 -0.04 6.97 7.16 2d8cA19 HIS 43 HE1 -0.07 0.00 -0.04 -0.04 7.75 7.60 2d8cA19 PHE 44 H 0.25 0.04 -0.60 -0.55 8.34 7.48 2d8cA19 PHE 44 HA -0.28 0.05 0.42 -0.75 4.62 4.06 2d8cA19 PHE 44 HB2 -0.04 0.03 -0.00 -0.04 3.15 3.09 2d8cA19 PHE 44 HB3 -0.06 -0.03 -0.16 -0.04 3.06 2.76 2d8cA19 PHE 44 HD2 -0.23 -0.15 -0.13 -0.04 7.28 6.73 2d8cA19 PHE 44 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.30 2d8cA19 PHE 44 HZ -0.03 -0.01 0.02 -0.04 7.32 7.26 2d8cA19 THR 45 H -0.12 0.12 0.15 -0.55 8.28 7.88 2d8cA19 THR 45 HA 0.09 0.22 0.64 -0.75 4.39 4.59 2d8cA19 THR 45 HB 0.00 0.08 -0.06 -0.04 4.32 4.30 2d8cA19 THR 45 HG23 0.02 0.07 -0.17 -0.04 1.22 1.10 2d8cA19 GLY 46 H 0.18 0.13 -0.11 -0.55 8.43 8.09 2d8cA19 GLY 46 HA2 -0.11 0.02 0.32 -0.51 4.01 3.73 2d8cA19 GLY 46 HA3 -0.24 -0.10 0.07 -0.51 4.01 3.23 2d8cA19 GLN 47 H -0.15 0.12 -0.48 -0.55 8.47 7.41 2d8cA19 GLN 47 HA -0.30 0.11 0.55 -0.75 4.36 3.96 2d8cA19 GLN 47 HB2 -0.28 0.09 0.15 -0.04 2.15 2.07 2d8cA19 GLN 47 HB3 -0.16 -0.09 0.11 -0.04 2.02 1.84 2d8cA19 GLN 47 HG2 -0.17 0.00 -0.05 -0.04 2.40 2.14 2d8cA19 GLN 47 HG3 -0.18 0.02 -0.20 -0.04 2.39 1.99 2d8cA19 GLN 47 HE21 -0.25 0.02 0.01 -0.04 6.97 6.71 2d8cA19 GLN 47 HE22 -0.36 0.01 -0.02 -0.04 7.69 7.28 2d8cA19 ASP 48 H -0.13 0.08 0.05 -0.55 8.40 7.85 2d8cA19 ASP 48 HA -0.12 0.09 0.42 -0.75 4.63 4.27 2d8cA19 ASP 48 HB2 -0.23 -0.24 0.23 -0.04 2.71 2.43 2d8cA19 ASP 48 HB3 -0.39 0.05 -0.02 -0.04 2.70 2.30 2d8cA19 LEU 49 H -0.00 0.63 -0.24 -0.55 8.37 8.21 2d8cA19 LEU 49 HA 0.17 0.02 0.26 -0.75 4.35 4.04 2d8cA19 LEU 49 HB2 0.10 -0.06 -0.15 -0.04 1.64 1.49 2d8cA19 LEU 49 HB3 -0.08 0.08 -0.07 -0.04 1.64 1.52 2d8cA19 LEU 49 HG -0.05 -0.04 -0.18 -0.04 1.64 1.33 2d8cA19 LEU 49 HD13 0.02 -0.02 -0.11 -0.04 0.93 0.78 2d8cA19 LEU 49 HD23 -0.49 0.04 -0.22 -0.04 0.89 0.18 2d8cA19 ILE 50 H -0.18 0.53 -0.19 -0.55 8.25 7.85 2d8cA19 ILE 50 HA -0.15 -0.01 0.39 -0.75 4.18 3.66 2d8cA19 ILE 50 HB -0.20 -0.07 0.01 -0.04 1.89 1.58 2d8cA19 ILE 50 HG12 -0.28 0.10 0.28 -0.04 1.49 1.55 2d8cA19 ILE 50 HG13 -0.18 0.09 -0.15 -0.04 1.21 0.93 2d8cA19 ILE 50 HG23 -0.39 0.00 0.03 -0.04 0.93 0.53 2d8cA19 ILE 50 HD13 -0.31 -0.04 -0.07 -0.04 0.88 0.42 2d8cA19 ASN 51 H -0.08 0.23 -0.69 -0.55 8.53 7.44 2d8cA19 ASN 51 HA -0.05 0.04 0.49 -0.75 4.76 4.49 2d8cA19 ASN 51 HB2 -0.07 0.09 0.18 -0.04 2.88 3.05 2d8cA19 ASN 51 HB3 -0.04 -0.11 0.17 -0.04 2.79 2.77 2d8cA19 ASN 51 HD21 -0.12 -0.11 -0.16 -0.04 7.03 6.60 2d8cA19 ASN 51 HD22 -0.13 -0.10 -0.08 -0.04 7.74 7.38 2d8cA19 LEU 52 H -0.00 0.26 -0.86 -0.55 8.37 7.22 2d8cA19 LEU 52 HA 0.07 0.03 0.65 -0.75 4.35 4.34 2d8cA19 LEU 52 HB2 0.05 0.13 0.11 -0.04 1.64 1.88 2d8cA19 LEU 52 HB3 0.09 -0.12 -0.05 -0.04 1.64 1.52 2d8cA19 LEU 52 HG 0.10 0.18 0.09 -0.04 1.64 1.96 2d8cA19 LEU 52 HD13 -0.10 -0.05 -0.04 -0.04 0.93 0.70 2d8cA19 LEU 52 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.90 2d8cA19 THR 53 H 0.12 0.18 0.21 -0.55 8.28 8.24 2d8cA19 THR 53 HA 0.09 0.25 0.84 -0.75 4.39 4.82 2d8cA19 THR 53 HB 0.05 -0.10 0.15 -0.04 4.32 4.37 2d8cA19 THR 53 HG23 0.03 0.12 -0.25 -0.04 1.22 1.09 2d8cA19 GLN 54 H 0.05 0.24 0.17 -0.55 8.47 8.38 2d8cA19 GLN 54 HA -0.03 0.13 0.42 -0.75 4.36 4.14 2d8cA19 GLN 54 HB2 -0.05 0.04 0.17 -0.04 2.15 2.27 2d8cA19 GLN 54 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2d8cA19 GLN 54 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.33 2d8cA19 GLN 54 HG3 -0.16 0.06 0.10 -0.04 2.39 2.35 2d8cA19 GLN 54 HE21 -0.06 0.03 0.02 -0.04 6.97 6.92 2d8cA19 GLN 54 HE22 -0.04 -0.00 0.00 -0.04 7.69 7.61 2d8cA19 GLU 55 H 0.09 0.09 -0.25 -0.55 8.60 7.98 2d8cA19 GLU 55 HA 0.09 0.07 0.41 -0.75 4.29 4.11 2d8cA19 GLU 55 HB2 0.05 0.04 0.08 -0.04 2.09 2.23 2d8cA19 GLU 55 HB3 0.05 -0.04 0.08 -0.04 1.99 2.04 2d8cA19 GLU 55 HG2 0.07 -0.03 -0.21 -0.04 2.34 2.14 2d8cA19 GLU 55 HG3 0.05 0.06 -0.22 -0.04 2.34 2.18 2d8cA19 ASP 56 H 0.19 0.37 -0.51 -0.55 8.40 7.90 2d8cA19 ASP 56 HA 0.07 0.14 0.54 -0.75 4.63 4.62 2d8cA19 ASP 56 HB2 0.10 0.12 0.16 -0.04 2.71 3.06 2d8cA19 ASP 56 HB3 0.01 0.03 0.11 -0.04 2.70 2.80 2d8cA19 PHE 57 H 0.41 0.26 -0.27 -0.55 8.34 8.20 2d8cA19 PHE 57 HA 0.12 0.32 0.68 -0.75 4.62 4.98 2d8cA19 PHE 57 HB2 0.07 0.16 0.24 -0.04 3.15 3.59 2d8cA19 PHE 57 HB3 0.10 -0.15 -0.05 -0.04 3.06 2.92 2d8cA19 PHE 57 HD2 0.08 0.00 -0.05 -0.04 7.28 7.27 2d8cA19 PHE 57 HE2 0.08 -0.12 -0.13 -0.04 7.38 7.17 2d8cA19 PHE 57 HZ -0.19 -0.12 -0.08 -0.04 7.32 6.90 2d8cA19 LYS 58 H 0.25 0.26 0.07 -0.55 8.42 8.44 2d8cA19 LYS 58 HA 0.29 -0.06 0.36 -0.75 4.32 4.15 2d8cA19 LYS 58 HB2 0.08 -0.01 0.05 -0.04 1.87 1.95 2d8cA19 LYS 58 HB3 0.12 -0.07 0.13 -0.04 1.79 1.93 2d8cA19 LYS 58 HG2 0.13 0.03 0.17 -0.04 1.46 1.74 2d8cA19 LYS 58 HG3 0.09 0.32 0.02 -0.04 1.46 1.85 2d8cA19 LYS 58 HD2 0.06 -0.05 0.02 -0.04 1.69 1.68 2d8cA19 LYS 58 HD3 0.06 -0.12 0.06 -0.04 1.68 1.64 2d8cA19 LYS 58 HE2 0.04 0.06 0.03 -0.04 2.99 3.08 2d8cA19 LYS 58 HE3 0.03 0.03 -0.08 -0.04 2.99 2.94 2d8cA19 LYS 59 H 0.11 0.09 -1.10 -0.55 8.42 6.97 2d8cA19 LYS 59 HA -0.17 0.09 0.81 -0.75 4.32 4.29 2d8cA19 LYS 59 HB2 -0.02 0.09 -0.01 -0.04 1.87 1.89 2d8cA19 LYS 59 HB3 -0.04 -0.08 -0.03 -0.04 1.79 1.60 2d8cA19 LYS 59 HG2 0.04 -0.11 -0.11 -0.04 1.46 1.24 2d8cA19 LYS 59 HG3 0.05 0.06 -0.03 -0.04 1.46 1.49 2d8cA19 LYS 59 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 2d8cA19 LYS 59 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.59 2d8cA19 LYS 59 HE2 0.03 -0.09 -0.04 -0.04 2.99 2.85 2d8cA19 LYS 59 HE3 0.02 0.23 -0.05 -0.04 2.99 3.15 2d8cA19 PRO 60 HA 0.05 0.12 -0.08 -0.51 4.44 4.02 2d8cA19 PRO 60 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.24 2d8cA19 PRO 60 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2d8cA19 PRO 60 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 2d8cA19 PRO 60 HG3 -0.06 -0.00 0.04 -0.04 2.03 1.97 2d8cA19 PRO 60 HD2 -0.07 0.06 0.17 -0.04 3.68 3.79 2d8cA19 PRO 60 HD3 -0.20 0.12 0.12 -0.04 3.65 3.65 2d8cA19 PRO 61 HA 0.04 0.04 0.35 -0.51 4.44 4.36 2d8cA19 PRO 61 HB2 0.03 -0.01 0.00 -0.04 2.28 2.27 2d8cA19 PRO 61 HB3 0.07 0.01 0.11 -0.04 2.02 2.18 2d8cA19 PRO 61 HG2 0.02 -0.02 0.16 -0.04 2.03 2.15 2d8cA19 PRO 61 HG3 0.18 0.05 0.14 -0.04 2.03 2.36 2d8cA19 PRO 61 HD2 0.10 0.17 0.34 -0.04 3.68 4.24 2d8cA19 PRO 61 HD3 0.11 0.05 0.21 -0.04 3.65 3.98 2d8cA19 LEU 62 H -0.03 0.20 0.04 -0.55 8.37 8.02 2d8cA19 LEU 62 HA -0.03 -0.08 0.44 -0.75 4.35 3.92 2d8cA19 LEU 62 HB2 -0.31 0.34 0.15 -0.04 1.64 1.78 2d8cA19 LEU 62 HB3 -0.50 -0.16 0.01 -0.04 1.64 0.96 2d8cA19 LEU 62 HG -0.18 -0.04 0.06 -0.04 1.64 1.44 2d8cA19 LEU 62 HD13 -0.32 0.02 -0.05 -0.04 0.93 0.53 2d8cA19 LEU 62 HD23 -0.10 -0.03 -0.04 -0.04 0.89 0.68 2d8cA19 TYR 63 H 0.09 0.18 0.28 -0.55 8.29 8.30 2d8cA19 TYR 63 HA 0.07 0.42 0.76 -0.75 4.56 5.06 2d8cA19 TYR 63 HB2 0.02 0.09 -0.61 -0.04 3.06 2.53 2d8cA19 TYR 63 HB3 0.01 -0.05 -0.04 -0.04 2.98 2.87 2d8cA19 TYR 63 HD2 0.04 0.14 -0.07 -0.04 7.15 7.23 2d8cA19 TYR 63 HE2 0.03 -0.05 -0.02 -0.04 6.85 6.78 2d8cA19 ARG 64 H -0.12 0.26 0.02 -0.55 8.46 8.06 2d8cA19 ARG 64 HA -0.13 -0.02 0.28 -0.75 4.34 3.72 2d8cA19 ARG 64 HB2 -0.25 0.00 0.19 -0.04 1.90 1.81 2d8cA19 ARG 64 HB3 -0.44 -0.01 0.06 -0.04 1.80 1.37 2d8cA19 ARG 64 HG2 -2.27 -0.05 -0.48 -0.04 1.67 -1.17 2d8cA19 ARG 64 HG3 -0.42 0.28 -0.46 -0.04 1.67 1.03 2d8cA19 ARG 64 HD2 -0.49 -0.02 -0.05 -0.04 3.22 2.62 2d8cA19 ARG 64 HD3 -0.25 0.02 -0.09 -0.04 3.22 2.85 2d8cA19 VAL 65 H 0.05 -0.01 -0.53 -0.55 8.24 7.20 2d8cA19 VAL 65 HA -0.11 0.21 0.50 -0.75 4.13 3.97 2d8cA19 VAL 65 HB -0.08 -0.13 -0.07 -0.04 2.12 1.79 2d8cA19 VAL 65 HG13 -0.52 0.01 -0.13 -0.04 0.97 0.29 2d8cA19 VAL 65 HG23 -0.01 0.09 -0.03 -0.04 0.95 0.96 2d8cA19 SER 66 H 0.06 0.01 -0.15 -0.55 8.46 7.83 2d8cA19 SER 66 HA -0.06 0.33 0.88 -0.75 4.49 4.89 2d8cA19 SER 66 HB2 0.03 0.15 -0.07 -0.04 3.95 4.02 2d8cA19 SER 66 HB3 0.18 -0.15 -0.02 -0.04 3.93 3.90 2d8cA19 SER 67 H -0.01 0.21 0.15 -0.55 8.46 8.26 2d8cA19 SER 67 HA -0.02 0.24 0.60 -0.75 4.49 4.56 2d8cA19 SER 67 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.97 2d8cA19 SER 67 HB3 -0.02 0.06 0.10 -0.04 3.93 4.04 2d8cA19 ASP 68 H 0.01 0.01 -0.10 -0.55 8.40 7.77 2d8cA19 ASP 68 HA -0.01 0.31 0.59 -0.75 4.63 4.76 2d8cA19 ASP 68 HB2 0.02 -0.23 0.14 -0.04 2.71 2.60 2d8cA19 ASP 68 HB3 -0.01 0.10 0.21 -0.04 2.70 2.95 2d8cA19 ASN 69 H -0.00 0.33 -1.02 -0.55 8.53 7.29 2d8cA19 ASN 69 HA 0.00 0.12 0.20 -0.75 4.76 4.34 2d8cA19 ASN 69 HB2 -0.02 0.02 -0.23 -0.04 2.88 2.61 2d8cA19 ASN 69 HB3 -0.05 0.08 0.07 -0.04 2.79 2.85 2d8cA19 ASN 69 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.97 2d8cA19 ASN 69 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 2d8cA19 GLY 70 H 0.06 -0.09 -0.65 -0.55 8.43 7.20 2d8cA19 GLY 70 HA2 0.33 -0.08 0.16 -0.51 4.01 3.91 2d8cA19 GLY 70 HA3 -0.08 0.20 0.39 -0.51 4.01 4.01 2d8cA19 GLN 71 H -0.06 0.32 -0.33 -0.55 8.47 7.86 2d8cA19 GLN 71 HA -0.19 0.14 0.51 -0.75 4.36 4.07 2d8cA19 GLN 71 HB2 -0.08 0.11 0.06 -0.04 2.15 2.19 2d8cA19 GLN 71 HB3 -0.04 -0.04 0.16 -0.04 2.02 2.06 2d8cA19 GLN 71 HG2 -0.03 0.02 -0.04 -0.04 2.40 2.31 2d8cA19 GLN 71 HG3 -0.04 -0.06 -0.30 -0.04 2.39 1.95 2d8cA19 GLN 71 HE21 -0.04 0.01 -0.00 -0.04 6.97 6.90 2d8cA19 GLN 71 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 2d8cA19 ARG 72 H 0.02 0.02 -0.04 -0.55 8.46 7.90 2d8cA19 ARG 72 HA 0.01 0.12 0.30 -0.75 4.34 4.02 2d8cA19 ARG 72 HB2 0.05 -0.06 0.11 -0.04 1.90 1.96 2d8cA19 ARG 72 HB3 0.14 -0.08 0.02 -0.04 1.80 1.84 2d8cA19 ARG 72 HG2 0.03 0.08 -0.14 -0.04 1.67 1.60 2d8cA19 ARG 72 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 2d8cA19 ARG 72 HD2 0.04 -0.08 0.02 -0.04 3.22 3.15 2d8cA19 ARG 72 HD3 0.00 0.15 -0.00 -0.04 3.22 3.34 2d8cA19 LEU 73 H 0.11 -0.00 -0.34 -0.55 8.37 7.59 2d8cA19 LEU 73 HA 0.01 0.10 0.29 -0.75 4.35 3.99 2d8cA19 LEU 73 HB2 -0.65 -0.05 -0.01 -0.04 1.64 0.88 2d8cA19 LEU 73 HB3 0.04 0.05 -0.03 -0.04 1.64 1.65 2d8cA19 LEU 73 HG 0.01 0.07 -0.28 -0.04 1.64 1.40 2d8cA19 LEU 73 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.88 2d8cA19 LEU 73 HD23 -0.79 0.01 -0.09 -0.04 0.89 -0.03 2d8cA19 LEU 74 H -0.04 0.22 -0.27 -0.55 8.37 7.74 2d8cA19 LEU 74 HA 0.05 0.08 0.34 -0.75 4.35 4.06 2d8cA19 LEU 74 HB2 -0.12 0.09 0.23 -0.04 1.64 1.80 2d8cA19 LEU 74 HB3 -0.06 -0.03 0.03 -0.04 1.64 1.55 2d8cA19 LEU 74 HG -0.49 0.15 0.09 -0.04 1.64 1.36 2d8cA19 LEU 74 HD13 -0.36 -0.02 -0.02 -0.04 0.93 0.49 2d8cA19 LEU 74 HD23 0.07 -0.01 -0.16 -0.04 0.89 0.74 2d8cA19 ASP 75 H -0.01 0.73 -0.07 -0.55 8.40 8.50 2d8cA19 ASP 75 HA 0.02 -0.01 0.41 -0.75 4.63 4.29 2d8cA19 ASP 75 HB2 0.01 0.10 0.07 -0.04 2.71 2.85 2d8cA19 ASP 75 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.65 2d8cA19 MET 76 H 0.08 0.40 -0.45 -0.55 8.47 7.96 2d8cA19 MET 76 HA 0.15 0.03 0.54 -0.75 4.52 4.48 2d8cA19 MET 76 HB2 0.13 0.09 0.19 -0.04 2.15 2.52 2d8cA19 MET 76 HB3 0.14 -0.05 0.00 -0.04 2.03 2.08 2d8cA19 MET 76 HG2 0.01 0.16 -0.04 -0.04 2.63 2.72 2d8cA19 MET 76 HG3 -0.12 -0.06 -0.08 -0.04 2.56 2.26 2d8cA19 MET 76 HE3 -0.07 0.00 0.01 -0.04 2.10 1.99 2d8cA19 ILE 77 H 0.17 0.57 -0.01 -0.55 8.25 8.43 2d8cA19 ILE 77 HA 0.07 0.06 0.60 -0.75 4.18 4.16 2d8cA19 ILE 77 HB 0.06 0.07 0.14 -0.04 1.89 2.11 2d8cA19 ILE 77 HG12 0.10 -0.05 -0.11 -0.04 1.49 1.38 2d8cA19 ILE 77 HG13 0.29 0.17 -0.06 -0.04 1.21 1.56 2d8cA19 ILE 77 HG23 -0.09 0.03 -0.04 -0.04 0.93 0.80 2d8cA19 ILE 77 HD13 0.08 0.00 -0.15 -0.04 0.88 0.77 2d8cA19 GLU 78 H 0.05 0.78 0.11 -0.55 8.60 9.00 2d8cA19 GLU 78 HA -0.00 0.04 0.38 -0.75 4.29 3.96 2d8cA19 GLU 78 HB2 0.02 0.12 0.15 -0.04 2.09 2.33 2d8cA19 GLU 78 HB3 0.02 0.04 0.03 -0.04 1.99 2.05 2d8cA19 GLU 78 HG2 -0.00 0.00 0.09 -0.04 2.34 2.39 2d8cA19 GLU 78 HG3 0.00 -0.04 0.02 -0.04 2.34 2.29 2d8cA19 THR 79 H 0.07 0.27 -0.54 -0.55 8.28 7.53 2d8cA19 THR 79 HA 0.02 0.02 0.45 -0.75 4.39 4.13 2d8cA19 THR 79 HB 0.07 0.04 0.07 -0.04 4.32 4.47 2d8cA19 THR 79 HG23 0.16 0.00 -0.07 -0.04 1.22 1.27 2d8cA19 LEU 80 H 0.01 0.35 -0.25 -0.55 8.37 7.93 2d8cA19 LEU 80 HA -0.11 0.01 0.42 -0.75 4.35 3.91 2d8cA19 LEU 80 HB2 -0.22 0.19 0.19 -0.04 1.64 1.75 2d8cA19 LEU 80 HB3 -0.43 -0.06 0.10 -0.04 1.64 1.21 2d8cA19 LEU 80 HG -0.02 0.22 0.22 -0.04 1.64 2.02 2d8cA19 LEU 80 HD13 -1.44 -0.03 -0.01 -0.04 0.93 -0.60 2d8cA19 LEU 80 HD23 -0.18 -0.02 0.03 -0.04 0.89 0.68 2d8cA19 LYS 81 H -0.06 0.31 -0.53 -0.55 8.42 7.59 2d8cA19 LYS 81 HA -0.08 0.11 0.68 -0.75 4.32 4.28 2d8cA19 LYS 81 HB2 -0.04 0.12 0.17 -0.04 1.87 2.09 2d8cA19 LYS 81 HB3 -0.03 -0.03 -0.04 -0.04 1.79 1.64 2d8cA19 LYS 81 HG2 -0.07 -0.02 -0.03 -0.04 1.46 1.30 2d8cA19 LYS 81 HG3 -0.13 -0.02 -0.07 -0.04 1.46 1.20 2d8cA19 LYS 81 HD2 -0.11 -0.01 0.00 -0.04 1.69 1.53 2d8cA19 LYS 81 HD3 -0.08 0.17 -0.10 -0.04 1.68 1.63 2d8cA19 LYS 81 HE2 -0.04 0.16 0.04 -0.04 2.99 3.11 2d8cA19 LYS 81 HE3 -0.02 -0.11 -0.16 -0.04 2.99 2.66 2d8cA19 MET 82 H -0.02 0.43 0.14 -0.55 8.47 8.48 2d8cA19 MET 82 HA -0.01 -0.01 0.33 -0.75 4.52 4.08 2d8cA19 MET 82 HB2 -0.01 -0.06 0.11 -0.04 2.15 2.14 2d8cA19 MET 82 HB3 -0.00 0.05 0.18 -0.04 2.03 2.22 2d8cA19 MET 82 HG2 0.00 0.28 0.10 -0.04 2.63 2.97 2d8cA19 MET 82 HG3 -0.01 0.04 -0.45 -0.04 2.56 2.11 2d8cA19 MET 82 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 2d8cA19 GLU 83 H -0.02 0.11 -0.97 -0.55 8.60 7.18 2d8cA19 GLU 83 HA -0.02 -0.07 0.47 -0.75 4.29 3.91 2d8cA19 GLU 83 HB2 -0.01 0.17 0.11 -0.04 2.09 2.31 2d8cA19 GLU 83 HB3 0.01 -0.25 -0.03 -0.04 1.99 1.67 2d8cA19 GLU 83 HG2 0.00 -0.10 -0.02 -0.04 2.34 2.18 2d8cA19 GLU 83 HG3 -0.03 0.16 0.02 -0.04 2.34 2.45 2d8cA19 HIS 84 H 0.05 0.17 0.06 -0.55 8.41 8.14 2d8cA19 HIS 84 HA 0.06 0.08 0.58 -0.75 4.63 4.59 2d8cA19 HIS 84 HB2 -0.10 0.08 0.17 -0.04 3.26 3.38 2d8cA19 HIS 84 HB3 -0.07 0.00 0.08 -0.04 3.20 3.17 2d8cA19 HIS 84 HD2 -0.00 -0.01 -0.60 -0.04 6.97 6.31 2d8cA19 HIS 84 HE1 -0.02 -0.09 0.03 -0.04 7.75 7.63 2d8cA19 HIS 85 H -0.65 0.06 0.15 -0.55 8.41 7.43 2d8cA19 HIS 85 HA -0.08 0.15 0.53 -0.75 4.63 4.47 2d8cA19 HIS 85 HB2 -0.31 -0.03 0.24 -0.04 3.26 3.12 2d8cA19 HIS 85 HB3 -0.11 -0.06 0.08 -0.04 3.20 3.07 2d8cA19 HIS 85 HD2 -0.08 -0.03 0.01 -0.04 6.97 6.83 2d8cA19 HIS 85 HE1 -0.07 -0.04 0.01 -0.04 7.75 7.61 2d8cA19 MET 86 H 0.04 0.49 0.12 -0.55 8.47 8.57 2d8cA19 MET 86 HA 0.11 0.10 0.86 -0.75 4.52 4.84 2d8cA19 MET 86 HB2 0.04 0.08 0.04 -0.04 2.15 2.26 2d8cA19 MET 86 HB3 0.03 -0.03 -0.06 -0.04 2.03 1.93 2d8cA19 MET 86 HG2 0.21 -0.01 -0.45 -0.04 2.63 2.34 2d8cA19 MET 86 HG3 0.02 -0.00 -0.15 -0.04 2.56 2.39 2d8cA19 MET 86 HE3 -0.25 0.00 -0.09 -0.04 2.10 1.72 2d8cA19 GLU 87 H 0.05 0.20 0.07 -0.55 8.60 8.38 2d8cA19 GLU 87 HA 0.03 0.01 0.29 -0.75 4.29 3.87 2d8cA19 GLU 87 HB2 0.02 0.12 -0.29 -0.04 2.09 1.91 2d8cA19 GLU 87 HB3 0.02 -0.01 0.18 -0.04 1.99 2.15 2d8cA19 GLU 87 HG2 0.02 -0.00 0.04 -0.04 2.34 2.36 2d8cA19 GLU 87 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 2d8cA19 ALA 88 H 0.04 -0.04 -0.52 -0.55 8.40 7.34 2d8cA19 ALA 88 HA 0.06 0.08 0.25 -0.75 4.34 3.98 2d8cA19 ALA 88 HB3 0.00 0.02 -0.07 -0.04 1.41 1.32 2d8cA19 HIS 89 H 0.27 0.08 0.15 -0.55 8.41 8.37 2d8cA19 HIS 89 HA -0.00 0.06 0.56 -0.75 4.63 4.50 2d8cA19 HIS 89 HB2 -0.00 0.04 0.07 -0.04 3.26 3.34 2d8cA19 HIS 89 HB3 -0.01 0.01 0.15 -0.04 3.20 3.30 2d8cA19 HIS 89 HD2 -0.01 0.08 -0.07 -0.04 6.97 6.93 2d8cA19 HIS 89 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.69 2d8cA19 LYS 90 H 0.02 0.10 0.19 -0.55 8.42 8.18 2d8cA19 LYS 90 HA -0.09 0.09 0.40 -0.75 4.32 3.97 2d8cA19 LYS 90 HB2 -0.00 0.01 0.10 -0.04 1.87 1.94 2d8cA19 LYS 90 HB3 -0.02 -0.12 0.08 -0.04 1.79 1.70 2d8cA19 LYS 90 HG2 -0.01 0.13 0.02 -0.04 1.46 1.56 2d8cA19 LYS 90 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 2d8cA19 LYS 90 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2d8cA19 LYS 90 HD3 -0.02 -0.07 0.02 -0.04 1.68 1.57 2d8cA19 LYS 90 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2d8cA19 LYS 90 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 2d8cA19 ASN 91 H -0.05 0.12 0.05 -0.55 8.53 8.10 2d8cA19 ASN 91 HA -0.01 0.27 0.79 -0.75 4.76 5.06 2d8cA19 ASN 91 HB2 -0.06 -0.03 0.08 -0.04 2.88 2.83 2d8cA19 ASN 91 HB3 -0.02 -0.03 0.19 -0.04 2.79 2.89 2d8cA19 ASN 91 HD21 -0.06 -0.04 -0.01 -0.04 7.03 6.87 2d8cA19 ASN 91 HD22 -0.05 0.01 -0.04 -0.04 7.74 7.62 2d8cA19 SER 92 H -0.01 0.11 -0.26 -0.55 8.46 7.75 2d8cA19 SER 92 HA -0.01 0.00 0.37 -0.75 4.49 4.11 2d8cA19 SER 92 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.90 2d8cA19 SER 92 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 2d8cA19 GLY 93 H -0.00 0.15 0.26 -0.55 8.43 8.29 2d8cA19 GLY 93 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 2d8cA19 GLY 93 HA3 0.00 0.00 0.37 -0.51 4.01 3.87 2d8cA19 PRO 94 HA 0.00 0.08 0.41 -0.51 4.44 4.42 2d8cA19 PRO 94 HB2 -0.00 0.01 0.10 -0.04 2.28 2.35 2d8cA19 PRO 94 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2d8cA19 PRO 94 HG2 -0.00 0.01 0.10 -0.04 2.03 2.09 2d8cA19 PRO 94 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 2d8cA19 PRO 94 HD2 -0.00 -0.02 0.13 -0.04 3.68 3.75 2d8cA19 PRO 94 HD3 -0.00 0.12 0.16 -0.04 3.65 3.89 2d8cA19 SER 95 H 0.00 0.37 0.26 -0.55 8.46 8.55 2d8cA19 SER 95 HA 0.00 0.11 0.90 -0.75 4.49 4.76 2d8cA19 SER 95 HB2 0.00 0.12 -0.19 -0.04 3.95 3.85 2d8cA19 SER 95 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 2d8cA19 SER 96 H 0.00 0.17 0.10 -0.55 8.46 8.18 2d8cA19 SER 96 HA 0.00 0.02 0.30 -0.75 4.49 4.06 2d8cA19 SER 96 HB2 0.00 0.00 0.17 -0.04 3.95 4.08 2d8cA19 SER 96 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 2d8cA19 GLY 97 H 0.00 0.04 -0.59 -0.55 8.43 7.34 2d8cA19 GLY 97 HA2 0.00 -0.00 0.06 -0.51 4.01 3.57 2d8cA19 GLY 97 HA3 0.00 0.28 0.73 -0.51 4.01 4.51