============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 32 1.000 2.579 -1.492 -2.116 -99.200 -91.000 HIS 48 0.900 -2.167 11.982 1.097 -99.200 -91.000 TYR 58 0.840 3.054 3.965 -13.622 -99.200 -91.000 HIS 67 0.900 -6.944 -2.870 -8.806 -99.200 -91.000 PHE 71 1.000 4.126 3.560 -3.005 -99.200 -91.000 HIS 74 0.900 10.081 12.007 -5.806 -99.200 -91.000 HIS 79 0.900 7.031 8.771 2.223 -99.200 -91.000 PHE 85 1.000 -12.855 -2.855 -3.702 -99.200 -91.000 HIS 89 0.900 -10.258 6.393 3.550 -99.200 -91.000 PHE 95 1.000 -2.617 -0.880 4.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7pA19 GLY 1 HA2 0.00 0.04 0.14 -0.51 4.01 3.69 2d7pA19 GLY 1 HA3 0.00 -0.14 0.22 -0.51 4.01 3.58 2d7pA19 SER 2 H 0.00 -0.01 0.12 -0.55 8.46 8.03 2d7pA19 SER 2 HA 0.00 0.28 0.94 -0.75 4.49 4.96 2d7pA19 SER 2 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 2d7pA19 SER 2 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 2d7pA19 SER 3 H 0.00 -0.02 0.08 -0.55 8.46 7.97 2d7pA19 SER 3 HA 0.00 0.29 0.87 -0.75 4.49 4.90 2d7pA19 SER 3 HB2 0.00 0.06 0.14 -0.04 3.95 4.11 2d7pA19 SER 3 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 2d7pA19 GLY 4 H 0.00 0.22 -0.35 -0.55 8.43 7.75 2d7pA19 GLY 4 HA2 0.00 0.10 0.21 -0.51 4.01 3.81 2d7pA19 GLY 4 HA3 0.00 0.07 0.32 -0.51 4.01 3.90 2d7pA19 SER 5 H 0.00 -0.07 -0.31 -0.55 8.46 7.53 2d7pA19 SER 5 HA 0.00 0.20 0.61 -0.75 4.49 4.56 2d7pA19 SER 5 HB2 0.01 -0.06 0.19 -0.04 3.95 4.04 2d7pA19 SER 5 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 2d7pA19 SER 6 H 0.01 0.46 0.13 -0.55 8.46 8.52 2d7pA19 SER 6 HA 0.01 0.20 0.90 -0.75 4.49 4.84 2d7pA19 SER 6 HB2 0.00 0.06 -0.01 -0.04 3.95 3.96 2d7pA19 SER 6 HB3 0.01 -0.03 0.07 -0.04 3.93 3.93 2d7pA19 GLY 7 H 0.01 0.21 0.06 -0.55 8.43 8.16 2d7pA19 GLY 7 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 2d7pA19 GLY 7 HA3 0.01 0.22 0.90 -0.51 4.01 4.63 2d7pA19 SER 8 H 0.01 0.15 -0.29 -0.55 8.46 7.78 2d7pA19 SER 8 HA 0.02 0.01 0.33 -0.75 4.49 4.09 2d7pA19 SER 8 HB2 0.02 0.03 0.03 -0.04 3.95 3.99 2d7pA19 SER 8 HB3 0.02 -0.00 0.01 -0.04 3.93 3.91 2d7pA19 ASP 9 H 0.03 0.16 0.19 -0.55 8.40 8.22 2d7pA19 ASP 9 HA 0.05 0.16 1.01 -0.75 4.63 5.09 2d7pA19 ASP 9 HB2 0.03 0.01 0.17 -0.04 2.71 2.87 2d7pA19 ASP 9 HB3 0.04 -0.10 0.05 -0.04 2.70 2.65 2d7pA19 ASP 10 H 0.09 0.20 0.15 -0.55 8.40 8.30 2d7pA19 ASP 10 HA 0.04 0.27 0.82 -0.75 4.63 5.00 2d7pA19 ASP 10 HB2 0.21 -0.01 -0.01 -0.04 2.71 2.86 2d7pA19 ASP 10 HB3 0.09 0.03 0.02 -0.04 2.70 2.80 2d7pA19 ALA 11 H 0.13 0.09 0.07 -0.55 8.40 8.14 2d7pA19 ALA 11 HA -0.11 0.04 0.33 -0.75 4.34 3.86 2d7pA19 ALA 11 HB3 0.12 0.04 -0.06 -0.04 1.41 1.48 2d7pA19 ARG 12 H 0.03 -0.00 -0.75 -0.55 8.46 7.18 2d7pA19 ARG 12 HA 0.01 0.10 0.39 -0.75 4.34 4.09 2d7pA19 ARG 12 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 2d7pA19 ARG 12 HB3 0.02 -0.06 0.01 -0.04 1.80 1.73 2d7pA19 ARG 12 HG2 0.02 0.08 -0.12 -0.04 1.67 1.61 2d7pA19 ARG 12 HG3 0.01 0.07 -0.31 -0.04 1.67 1.40 2d7pA19 ARG 12 HD2 0.02 -0.06 0.02 -0.04 3.22 3.16 2d7pA19 ARG 12 HD3 0.02 0.02 0.04 -0.04 3.22 3.25 2d7pA19 ARG 13 H -0.03 0.45 -0.44 -0.55 8.46 7.89 2d7pA19 ARG 13 HA -0.01 0.05 0.54 -0.75 4.34 4.17 2d7pA19 ARG 13 HB2 -0.06 0.01 0.13 -0.04 1.90 1.93 2d7pA19 ARG 13 HB3 -0.03 0.05 0.12 -0.04 1.80 1.90 2d7pA19 ARG 13 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 2d7pA19 ARG 13 HG3 0.00 -0.08 0.06 -0.04 1.67 1.61 2d7pA19 ARG 13 HD2 0.01 -0.12 0.02 -0.04 3.22 3.09 2d7pA19 ARG 13 HD3 0.00 0.27 0.07 -0.04 3.22 3.53 2d7pA19 LEU 14 H -0.11 0.08 -0.18 -0.55 8.37 7.61 2d7pA19 LEU 14 HA -0.10 0.17 0.45 -0.75 4.35 4.11 2d7pA19 LEU 14 HB2 -0.07 0.07 0.05 -0.04 1.64 1.65 2d7pA19 LEU 14 HB3 -0.12 -0.05 0.00 -0.04 1.64 1.43 2d7pA19 LEU 14 HG -0.37 -0.02 0.13 -0.04 1.64 1.34 2d7pA19 LEU 14 HD13 -0.47 -0.06 -0.08 -0.04 0.93 0.29 2d7pA19 LEU 14 HD23 -0.76 0.01 -0.06 -0.04 0.89 0.05 2d7pA19 THR 15 H -0.01 0.45 0.27 -0.55 8.28 8.45 2d7pA19 THR 15 HA 0.08 0.14 0.56 -0.75 4.39 4.41 2d7pA19 THR 15 HB 0.02 0.24 -0.18 -0.04 4.32 4.37 2d7pA19 THR 15 HG23 -0.00 -0.03 -0.13 -0.04 1.22 1.01 2d7pA19 VAL 16 H -0.09 0.30 0.17 -0.55 8.24 8.07 2d7pA19 VAL 16 HA -0.02 0.13 1.06 -0.75 4.13 4.55 2d7pA19 VAL 16 HB -0.49 0.07 0.02 -0.04 2.12 1.67 2d7pA19 VAL 16 HG13 -0.12 0.01 -0.14 -0.04 0.97 0.68 2d7pA19 VAL 16 HG23 0.01 0.04 -0.31 -0.04 0.95 0.65 2d7pA19 THR 17 H -0.03 0.08 0.24 -0.55 8.28 8.03 2d7pA19 THR 17 HA -0.09 0.30 0.98 -0.75 4.39 4.83 2d7pA19 THR 17 HB -0.02 -0.11 0.16 -0.04 4.32 4.31 2d7pA19 THR 17 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.13 2d7pA19 SER 18 H 0.00 0.04 0.24 -0.55 8.46 8.20 2d7pA19 SER 18 HA -0.01 0.09 0.37 -0.75 4.49 4.20 2d7pA19 SER 18 HB2 0.14 -0.33 0.30 -0.04 3.95 4.02 2d7pA19 SER 18 HB3 0.08 0.17 0.15 -0.04 3.93 4.29 2d7pA19 LEU 19 H -0.11 -0.13 -0.40 -0.55 8.37 7.19 2d7pA19 LEU 19 HA -0.40 -0.00 0.22 -0.75 4.35 3.42 2d7pA19 LEU 19 HB2 -1.98 -0.07 -0.10 -0.04 1.64 -0.55 2d7pA19 LEU 19 HB3 -0.56 -0.01 -0.15 -0.04 1.64 0.88 2d7pA19 LEU 19 HG -0.41 0.04 -0.67 -0.04 1.64 0.56 2d7pA19 LEU 19 HD13 -0.77 0.01 -0.19 -0.04 0.93 -0.06 2d7pA19 LEU 19 HD23 -0.47 -0.00 -0.19 -0.04 0.89 0.18 2d7pA19 GLN 20 H -0.17 0.08 0.08 -0.55 8.47 7.91 2d7pA19 GLN 20 HA -0.09 0.16 0.69 -0.75 4.36 4.37 2d7pA19 GLN 20 HB2 -0.05 0.07 0.09 -0.04 2.15 2.22 2d7pA19 GLN 20 HB3 -0.05 -0.08 0.11 -0.04 2.02 1.95 2d7pA19 GLN 20 HG2 -0.03 -0.08 -0.12 -0.04 2.40 2.13 2d7pA19 GLN 20 HG3 -0.04 0.02 -0.27 -0.04 2.39 2.06 2d7pA19 GLN 20 HE21 -0.03 -0.04 0.00 -0.04 6.97 6.87 2d7pA19 GLN 20 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.62 2d7pA19 GLU 21 H -0.10 0.32 0.13 -0.55 8.60 8.40 2d7pA19 GLU 21 HA -0.08 0.03 0.28 -0.75 4.29 3.76 2d7pA19 GLU 21 HB2 -0.04 -0.05 0.17 -0.04 2.09 2.13 2d7pA19 GLU 21 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 2d7pA19 GLU 21 HG2 -0.07 0.00 0.03 -0.04 2.34 2.26 2d7pA19 GLU 21 HG3 -0.10 0.08 0.10 -0.04 2.34 2.39 2d7pA19 THR 22 H -0.04 0.13 -0.15 -0.55 8.28 7.68 2d7pA19 THR 22 HA -0.01 0.18 0.97 -0.75 4.39 4.77 2d7pA19 THR 22 HB -0.00 0.01 0.04 -0.04 4.32 4.32 2d7pA19 THR 22 HG23 -0.00 0.05 -0.14 -0.04 1.22 1.09 2d7pA19 GLY 23 H -0.01 0.27 0.09 -0.55 8.43 8.23 2d7pA19 GLY 23 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 2d7pA19 GLY 23 HA3 -0.01 0.18 0.81 -0.51 4.01 4.48 2d7pA19 LEU 24 H -0.02 0.17 -0.05 -0.55 8.37 7.94 2d7pA19 LEU 24 HA -0.01 0.01 0.36 -0.75 4.35 3.96 2d7pA19 LEU 24 HB2 -0.01 0.15 0.09 -0.04 1.64 1.83 2d7pA19 LEU 24 HB3 0.01 0.04 0.07 -0.04 1.64 1.71 2d7pA19 LEU 24 HG -0.02 0.10 0.03 -0.04 1.64 1.71 2d7pA19 LEU 24 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2d7pA19 LEU 24 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 2d7pA19 LYS 25 H -0.00 0.13 0.15 -0.55 8.42 8.14 2d7pA19 LYS 25 HA 0.00 0.05 0.84 -0.75 4.32 4.47 2d7pA19 LYS 25 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 2d7pA19 LYS 25 HB3 0.00 -0.02 0.10 -0.04 1.79 1.84 2d7pA19 LYS 25 HG2 0.00 -0.10 -0.00 -0.04 1.46 1.31 2d7pA19 LYS 25 HG3 -0.00 0.14 -0.18 -0.04 1.46 1.37 2d7pA19 LYS 25 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 2d7pA19 LYS 25 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 2d7pA19 LYS 25 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2d7pA19 LYS 25 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.97 2d7pA19 VAL 26 H 0.01 0.05 0.06 -0.55 8.24 7.81 2d7pA19 VAL 26 HA 0.03 0.14 0.41 -0.75 4.13 3.95 2d7pA19 VAL 26 HB 0.03 -0.04 0.04 -0.04 2.12 2.12 2d7pA19 VAL 26 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 2d7pA19 VAL 26 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.86 2d7pA19 ASN 27 H 0.04 0.42 0.08 -0.55 8.53 8.53 2d7pA19 ASN 27 HA 0.00 -0.04 0.15 -0.75 4.76 4.12 2d7pA19 ASN 27 HB2 -0.01 0.21 0.09 -0.04 2.88 3.13 2d7pA19 ASN 27 HB3 -0.03 -0.06 0.15 -0.04 2.79 2.81 2d7pA19 ASN 27 HD21 -0.12 -0.06 -0.01 -0.04 7.03 6.80 2d7pA19 ASN 27 HD22 -0.08 0.05 0.04 -0.04 7.74 7.70 2d7pA19 GLN 28 H 0.03 0.15 -0.08 -0.55 8.47 8.03 2d7pA19 GLN 28 HA -0.00 0.24 0.87 -0.75 4.36 4.71 2d7pA19 GLN 28 HB2 0.01 0.23 -0.02 -0.04 2.15 2.33 2d7pA19 GLN 28 HB3 -0.00 -0.02 -0.13 -0.04 2.02 1.83 2d7pA19 GLN 28 HG2 0.00 0.16 -0.50 -0.04 2.40 2.02 2d7pA19 GLN 28 HG3 -0.00 -0.14 -0.10 -0.04 2.39 2.10 2d7pA19 GLN 28 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 2d7pA19 GLN 28 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 2d7pA19 PRO 29 HA -0.03 0.03 0.30 -0.51 4.44 4.24 2d7pA19 PRO 29 HB2 -0.06 0.01 0.07 -0.04 2.28 2.26 2d7pA19 PRO 29 HB3 -0.04 0.01 0.02 -0.04 2.02 1.97 2d7pA19 PRO 29 HG2 -0.03 0.02 0.13 -0.04 2.03 2.12 2d7pA19 PRO 29 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 2d7pA19 PRO 29 HD2 -0.01 0.10 0.17 -0.04 3.68 3.90 2d7pA19 PRO 29 HD3 -0.01 0.18 0.11 -0.04 3.65 3.89 2d7pA19 ALA 30 H -0.07 0.48 0.36 -0.55 8.40 8.63 2d7pA19 ALA 30 HA -0.04 0.10 0.80 -0.75 4.34 4.45 2d7pA19 ALA 30 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 2d7pA19 SER 31 H -0.02 0.26 0.21 -0.55 8.46 8.37 2d7pA19 SER 31 HA -0.40 0.29 1.02 -0.75 4.49 4.64 2d7pA19 SER 31 HB2 -0.16 0.09 0.14 -0.04 3.95 3.98 2d7pA19 SER 31 HB3 -0.15 -0.08 -0.09 -0.04 3.93 3.57 2d7pA19 PHE 32 H -0.65 0.34 0.29 -0.55 8.34 7.76 2d7pA19 PHE 32 HA -0.05 0.18 0.64 -0.75 4.62 4.64 2d7pA19 PHE 32 HB2 -0.04 -0.12 0.08 -0.04 3.15 3.03 2d7pA19 PHE 32 HB3 -0.06 0.13 -0.25 -0.04 3.06 2.85 2d7pA19 PHE 32 HD2 -0.08 0.01 -0.49 -0.04 7.28 6.68 2d7pA19 PHE 32 HE2 -0.12 0.06 -0.22 -0.04 7.38 7.06 2d7pA19 PHE 32 HZ 0.58 0.01 -0.18 -0.04 7.32 7.69 2d7pA19 ALA 33 H 0.17 0.07 0.23 -0.55 8.40 8.32 2d7pA19 ALA 33 HA 0.03 0.39 1.03 -0.75 4.34 5.04 2d7pA19 ALA 33 HB3 0.03 0.00 -0.03 -0.04 1.41 1.37 2d7pA19 VAL 34 H 0.09 0.45 0.26 -0.55 8.24 8.49 2d7pA19 VAL 34 HA 0.09 0.23 1.00 -0.75 4.13 4.70 2d7pA19 VAL 34 HB 0.11 -0.14 0.18 -0.04 2.12 2.23 2d7pA19 VAL 34 HG13 0.04 0.06 -0.16 -0.04 0.97 0.87 2d7pA19 VAL 34 HG23 0.17 0.01 -0.18 -0.04 0.95 0.90 2d7pA19 GLN 35 H 0.03 0.43 0.34 -0.55 8.47 8.72 2d7pA19 GLN 35 HA 0.03 0.14 0.65 -0.75 4.36 4.42 2d7pA19 GLN 35 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 2d7pA19 GLN 35 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2d7pA19 GLN 35 HG2 -0.00 0.07 -0.00 -0.04 2.40 2.43 2d7pA19 GLN 35 HG3 -0.00 -0.25 0.06 -0.04 2.39 2.15 2d7pA19 GLN 35 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 2d7pA19 GLN 35 HE22 0.01 0.02 0.02 -0.04 7.69 7.69 2d7pA19 LEU 36 H 0.00 0.20 0.28 -0.55 8.37 8.30 2d7pA19 LEU 36 HA -0.15 0.16 0.71 -0.75 4.35 4.32 2d7pA19 LEU 36 HB2 0.00 -0.06 0.04 -0.04 1.64 1.58 2d7pA19 LEU 36 HB3 -0.08 -0.06 -0.13 -0.04 1.64 1.32 2d7pA19 LEU 36 HG 0.05 0.22 -0.07 -0.04 1.64 1.80 2d7pA19 LEU 36 HD13 0.11 -0.03 -0.08 -0.04 0.93 0.89 2d7pA19 LEU 36 HD23 -0.01 -0.03 -0.26 -0.04 0.89 0.55 2d7pA19 ASN 37 H -0.01 0.01 0.12 -0.55 8.53 8.11 2d7pA19 ASN 37 HA -0.00 0.01 0.32 -0.75 4.76 4.33 2d7pA19 ASN 37 HB2 -0.02 0.33 -0.22 -0.04 2.88 2.93 2d7pA19 ASN 37 HB3 -0.01 -0.02 0.22 -0.04 2.79 2.94 2d7pA19 ASN 37 HD21 -0.00 -0.03 -0.02 -0.04 7.03 6.94 2d7pA19 ASN 37 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 2d7pA19 GLY 38 H 0.00 0.04 -0.23 -0.55 8.43 7.70 2d7pA19 GLY 38 HA2 0.02 -0.02 0.30 -0.51 4.01 3.81 2d7pA19 GLY 38 HA3 0.01 0.24 0.86 -0.51 4.01 4.61 2d7pA19 ALA 39 H -0.02 0.39 -0.48 -0.55 8.40 7.75 2d7pA19 ALA 39 HA 0.12 0.05 0.29 -0.75 4.34 4.04 2d7pA19 ALA 39 HB3 -0.16 0.02 -0.08 -0.04 1.41 1.15 2d7pA19 ARG 40 H 0.42 0.15 -0.02 -0.55 8.46 8.46 2d7pA19 ARG 40 HA 0.28 0.01 0.50 -0.75 4.34 4.39 2d7pA19 ARG 40 HB2 0.11 0.17 -0.13 -0.04 1.90 2.00 2d7pA19 ARG 40 HB3 0.11 -0.00 0.04 -0.04 1.80 1.90 2d7pA19 ARG 40 HG2 0.06 -0.00 -0.04 -0.04 1.67 1.65 2d7pA19 ARG 40 HG3 0.09 0.02 -0.29 -0.04 1.67 1.45 2d7pA19 ARG 40 HD2 0.11 -0.02 0.05 -0.04 3.22 3.32 2d7pA19 ARG 40 HD3 0.06 0.01 -0.01 -0.04 3.22 3.24 2d7pA19 GLY 41 H 0.40 0.16 -0.06 -0.55 8.43 8.39 2d7pA19 GLY 41 HA2 -0.10 0.16 0.42 -0.51 4.01 3.98 2d7pA19 GLY 41 HA3 -0.63 -0.02 0.36 -0.51 4.01 3.21 2d7pA19 VAL 42 H -0.49 0.11 0.14 -0.55 8.24 7.46 2d7pA19 VAL 42 HA 0.03 0.19 0.96 -0.75 4.13 4.56 2d7pA19 VAL 42 HB -0.11 -0.10 0.10 -0.04 2.12 1.97 2d7pA19 VAL 42 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 2d7pA19 VAL 42 HG23 -0.03 0.06 -0.19 -0.04 0.95 0.75 2d7pA19 ILE 43 H -0.31 0.17 0.09 -0.55 8.25 7.66 2d7pA19 ILE 43 HA 0.03 0.40 0.97 -0.75 4.18 4.82 2d7pA19 ILE 43 HB -0.72 -0.06 0.05 -0.04 1.89 1.13 2d7pA19 ILE 43 HG12 -0.23 -0.14 -0.31 -0.04 1.49 0.77 2d7pA19 ILE 43 HG13 -0.41 0.00 -0.13 -0.04 1.21 0.62 2d7pA19 ILE 43 HG23 -0.02 0.01 -0.25 -0.04 0.93 0.64 2d7pA19 ILE 43 HD13 -0.04 0.05 -0.17 -0.04 0.88 0.68 2d7pA19 ASP 44 H 0.00 0.46 0.24 -0.55 8.40 8.55 2d7pA19 ASP 44 HA 0.00 0.16 0.92 -0.75 4.63 4.97 2d7pA19 ASP 44 HB2 -0.02 -0.10 0.15 -0.04 2.71 2.70 2d7pA19 ASP 44 HB3 -0.01 0.07 -0.02 -0.04 2.70 2.71 2d7pA19 ALA 45 H 0.04 0.19 0.11 -0.55 8.40 8.19 2d7pA19 ALA 45 HA 0.09 0.34 0.90 -0.75 4.34 4.92 2d7pA19 ALA 45 HB3 0.12 -0.02 -0.09 -0.04 1.41 1.39 2d7pA19 ARG 46 H 0.07 0.31 0.17 -0.55 8.46 8.45 2d7pA19 ARG 46 HA -0.02 -0.07 0.70 -0.75 4.34 4.20 2d7pA19 ARG 46 HB2 0.04 -0.02 0.00 -0.04 1.90 1.88 2d7pA19 ARG 46 HB3 -0.08 0.19 0.01 -0.04 1.80 1.88 2d7pA19 ARG 46 HG2 -0.02 -0.06 0.26 -0.04 1.67 1.81 2d7pA19 ARG 46 HG3 0.01 -0.06 -0.38 -0.04 1.67 1.19 2d7pA19 ARG 46 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.05 2d7pA19 ARG 46 HD3 -0.07 0.15 -0.03 -0.04 3.22 3.23 2d7pA19 VAL 47 H -0.12 0.15 -0.13 -0.55 8.24 7.59 2d7pA19 VAL 47 HA -0.06 0.34 0.88 -0.75 4.13 4.53 2d7pA19 VAL 47 HB -0.12 0.02 -0.17 -0.04 2.12 1.82 2d7pA19 VAL 47 HG13 -0.89 -0.00 -0.28 -0.04 0.97 -0.23 2d7pA19 VAL 47 HG23 -0.13 -0.02 -0.16 -0.04 0.95 0.60 2d7pA19 HIS 48 H 0.09 0.33 0.23 -0.55 8.41 8.51 2d7pA19 HIS 48 HA -0.07 0.08 1.06 -0.75 4.63 4.95 2d7pA19 HIS 48 HB2 -0.04 -0.04 0.21 -0.04 3.26 3.36 2d7pA19 HIS 48 HB3 -0.05 0.08 -0.02 -0.04 3.20 3.16 2d7pA19 HIS 48 HD2 -0.03 0.01 -0.09 -0.04 6.97 6.82 2d7pA19 HIS 48 HE1 0.00 -0.02 -0.10 -0.04 7.75 7.59 2d7pA19 THR 49 H -0.11 0.38 0.29 -0.55 8.28 8.29 2d7pA19 THR 49 HA -0.40 0.17 0.47 -0.75 4.39 3.87 2d7pA19 THR 49 HB -0.12 -0.01 0.15 -0.04 4.32 4.30 2d7pA19 THR 49 HG23 -0.11 0.03 0.09 -0.04 1.22 1.18 2d7pA19 PRO 50 HA -0.05 0.13 0.38 -0.51 4.44 4.40 2d7pA19 PRO 50 HB2 -0.02 0.00 0.02 -0.04 2.28 2.25 2d7pA19 PRO 50 HB3 -0.04 0.09 0.09 -0.04 2.02 2.12 2d7pA19 PRO 50 HG2 -0.04 -0.04 -0.01 -0.04 2.03 1.90 2d7pA19 PRO 50 HG3 -0.03 0.26 0.02 -0.04 2.03 2.24 2d7pA19 PRO 50 HD2 -0.26 -0.02 0.19 -0.04 3.68 3.55 2d7pA19 PRO 50 HD3 -0.60 0.23 0.08 -0.04 3.65 3.32 2d7pA19 SER 51 H -0.06 -0.03 -0.46 -0.55 8.46 7.37 2d7pA19 SER 51 HA -0.01 0.15 0.50 -0.75 4.49 4.38 2d7pA19 SER 51 HB2 -0.02 -0.10 0.03 -0.04 3.95 3.81 2d7pA19 SER 51 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.90 2d7pA19 GLY 52 H -0.03 -0.01 -0.15 -0.55 8.43 7.69 2d7pA19 GLY 52 HA2 0.00 0.07 0.17 -0.51 4.01 3.74 2d7pA19 GLY 52 HA3 -0.00 0.22 0.87 -0.51 4.01 4.59 2d7pA19 ALA 53 H -0.03 -0.05 0.12 -0.55 8.40 7.89 2d7pA19 ALA 53 HA -0.02 0.22 0.97 -0.75 4.34 4.75 2d7pA19 ALA 53 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.32 2d7pA19 VAL 54 H -0.05 0.20 0.11 -0.55 8.24 7.95 2d7pA19 VAL 54 HA -0.33 0.04 0.70 -0.75 4.13 3.78 2d7pA19 VAL 54 HB -0.08 -0.02 0.20 -0.04 2.12 2.18 2d7pA19 VAL 54 HG13 -0.30 0.05 -0.09 -0.04 0.97 0.60 2d7pA19 VAL 54 HG23 0.11 0.01 -0.02 -0.04 0.95 1.01 2d7pA19 GLU 55 H -0.24 0.28 0.48 -0.55 8.60 8.57 2d7pA19 GLU 55 HA -0.11 0.11 0.73 -0.75 4.29 4.27 2d7pA19 GLU 55 HB2 -0.13 0.08 0.16 -0.04 2.09 2.16 2d7pA19 GLU 55 HB3 -0.09 0.02 0.15 -0.04 1.99 2.04 2d7pA19 GLU 55 HG2 -0.13 -0.02 -0.05 -0.04 2.34 2.11 2d7pA19 GLU 55 HG3 -0.16 -0.03 0.06 -0.04 2.34 2.17 2d7pA19 GLU 56 H -0.05 0.16 0.25 -0.55 8.60 8.42 2d7pA19 GLU 56 HA -0.05 0.14 1.09 -0.75 4.29 4.71 2d7pA19 GLU 56 HB2 -0.01 0.11 0.16 -0.04 2.09 2.31 2d7pA19 GLU 56 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 2d7pA19 GLU 56 HG2 -0.02 -0.09 0.15 -0.04 2.34 2.34 2d7pA19 GLU 56 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 2d7pA19 CYS 57 H 0.03 0.35 0.27 -0.55 8.50 8.61 2d7pA19 CYS 57 HA 0.21 0.15 0.63 -0.75 4.58 4.81 2d7pA19 CYS 57 HB2 0.11 0.20 -0.08 -0.04 2.97 3.16 2d7pA19 CYS 57 HB3 0.25 -0.13 -0.01 -0.04 2.97 3.04 2d7pA19 TYR 58 H 0.25 0.09 0.16 -0.55 8.29 8.23 2d7pA19 TYR 58 HA 0.03 0.19 1.01 -0.75 4.56 5.05 2d7pA19 TYR 58 HB2 0.05 0.06 0.07 -0.04 3.06 3.20 2d7pA19 TYR 58 HB3 0.01 -0.07 0.32 -0.04 2.98 3.20 2d7pA19 TYR 58 HD2 0.01 -0.02 -0.18 -0.04 7.15 6.92 2d7pA19 TYR 58 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 2d7pA19 VAL 59 H -0.14 0.29 0.11 -0.55 8.24 7.96 2d7pA19 VAL 59 HA 0.07 0.29 1.02 -0.75 4.13 4.75 2d7pA19 VAL 59 HB 0.06 0.01 -0.06 -0.04 2.12 2.08 2d7pA19 VAL 59 HG13 0.01 -0.00 0.04 -0.04 0.97 0.98 2d7pA19 VAL 59 HG23 0.12 -0.05 -0.16 -0.04 0.95 0.81 2d7pA19 SER 60 H 0.04 0.15 0.15 -0.55 8.46 8.25 2d7pA19 SER 60 HA -0.05 0.15 0.68 -0.75 4.49 4.52 2d7pA19 SER 60 HB2 0.07 0.02 0.09 -0.04 3.95 4.08 2d7pA19 SER 60 HB3 0.02 -0.08 0.25 -0.04 3.93 4.09 2d7pA19 GLU 61 H -0.02 0.17 0.22 -0.55 8.60 8.43 2d7pA19 GLU 61 HA -0.02 0.07 0.45 -0.75 4.29 4.03 2d7pA19 GLU 61 HB2 -0.02 0.15 -0.28 -0.04 2.09 1.90 2d7pA19 GLU 61 HB3 -0.03 0.01 -0.09 -0.04 1.99 1.84 2d7pA19 GLU 61 HG2 -0.04 0.09 0.12 -0.04 2.34 2.47 2d7pA19 GLU 61 HG3 -0.00 -0.02 0.20 -0.04 2.34 2.48 2d7pA19 LEU 62 H -0.18 0.15 0.17 -0.55 8.37 7.96 2d7pA19 LEU 62 HA -0.35 0.21 0.68 -0.75 4.35 4.14 2d7pA19 LEU 62 HB2 -1.17 -0.01 -0.00 -0.04 1.64 0.41 2d7pA19 LEU 62 HB3 -0.20 0.05 0.13 -0.04 1.64 1.57 2d7pA19 LEU 62 HG -0.14 -0.25 -0.03 -0.04 1.64 1.19 2d7pA19 LEU 62 HD13 0.10 0.02 -0.13 -0.04 0.93 0.88 2d7pA19 LEU 62 HD23 -0.03 0.01 -0.30 -0.04 0.89 0.53 2d7pA19 ASP 63 H -0.11 0.10 0.26 -0.55 8.40 8.10 2d7pA19 ASP 63 HA -0.04 0.25 0.93 -0.75 4.63 5.01 2d7pA19 ASP 63 HB2 -0.04 0.07 -0.09 -0.04 2.71 2.62 2d7pA19 ASP 63 HB3 -0.03 -0.05 0.11 -0.04 2.70 2.69 2d7pA19 SER 64 H -0.04 0.09 0.15 -0.55 8.46 8.11 2d7pA19 SER 64 HA -0.01 0.28 0.94 -0.75 4.49 4.95 2d7pA19 SER 64 HB2 -0.01 0.07 -0.01 -0.04 3.95 3.97 2d7pA19 SER 64 HB3 -0.01 -0.03 0.15 -0.04 3.93 4.00 2d7pA19 ASP 65 H -0.00 0.25 -0.16 -0.55 8.40 7.93 2d7pA19 ASP 65 HA 0.05 0.05 0.27 -0.75 4.63 4.25 2d7pA19 ASP 65 HB2 0.02 0.10 -0.23 -0.04 2.71 2.56 2d7pA19 ASP 65 HB3 0.03 -0.10 0.25 -0.04 2.70 2.84 2d7pA19 LYS 66 H -0.03 -0.06 -0.38 -0.55 8.42 7.40 2d7pA19 LYS 66 HA 0.10 0.39 0.67 -0.75 4.32 4.73 2d7pA19 LYS 66 HB2 0.00 -0.02 -0.12 -0.04 1.87 1.69 2d7pA19 LYS 66 HB3 0.03 -0.08 -0.14 -0.04 1.79 1.56 2d7pA19 LYS 66 HG2 0.04 -0.02 -0.17 -0.04 1.46 1.27 2d7pA19 LYS 66 HG3 0.02 0.20 -0.29 -0.04 1.46 1.35 2d7pA19 LYS 66 HD2 0.02 -0.08 -0.11 -0.04 1.69 1.48 2d7pA19 LYS 66 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 2d7pA19 LYS 66 HE2 0.01 0.14 -0.01 -0.04 2.99 3.08 2d7pA19 LYS 66 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88 2d7pA19 HIS 67 H 0.19 0.37 0.22 -0.55 8.41 8.64 2d7pA19 HIS 67 HA 0.01 0.15 0.93 -0.75 4.63 4.97 2d7pA19 HIS 67 HB2 0.04 0.01 0.08 -0.04 3.26 3.35 2d7pA19 HIS 67 HB3 0.02 0.10 -0.09 -0.04 3.20 3.19 2d7pA19 HIS 67 HD2 0.06 0.03 -0.28 -0.04 6.97 6.74 2d7pA19 HIS 67 HE1 0.05 0.06 0.08 -0.04 7.75 7.89 2d7pA19 THR 68 H 0.01 0.15 0.16 -0.55 8.28 8.05 2d7pA19 THR 68 HA -0.05 0.30 0.92 -0.75 4.39 4.80 2d7pA19 THR 68 HB -0.00 -0.07 0.15 -0.04 4.32 4.36 2d7pA19 THR 68 HG23 -0.06 0.03 -0.02 -0.04 1.22 1.13 2d7pA19 ILE 69 H -0.28 0.48 0.38 -0.55 8.25 8.28 2d7pA19 ILE 69 HA -0.05 0.32 0.97 -0.75 4.18 4.66 2d7pA19 ILE 69 HB -0.92 -0.04 -0.02 -0.04 1.89 0.87 2d7pA19 ILE 69 HG12 -0.21 0.07 -0.23 -0.04 1.49 1.09 2d7pA19 ILE 69 HG13 -0.09 -0.01 -0.20 -0.04 1.21 0.87 2d7pA19 ILE 69 HG23 0.14 -0.01 -0.12 -0.04 0.93 0.90 2d7pA19 ILE 69 HD13 0.04 0.06 -0.43 -0.04 0.88 0.51 2d7pA19 ARG 70 H 0.02 0.17 0.25 -0.55 8.46 8.35 2d7pA19 ARG 70 HA -0.33 0.28 0.83 -0.75 4.34 4.36 2d7pA19 ARG 70 HB2 -0.09 -0.00 -0.22 -0.04 1.90 1.54 2d7pA19 ARG 70 HB3 -0.10 -0.03 0.08 -0.04 1.80 1.71 2d7pA19 ARG 70 HG2 -0.14 -0.03 -0.17 -0.04 1.67 1.29 2d7pA19 ARG 70 HG3 -0.16 0.04 -0.10 -0.04 1.67 1.41 2d7pA19 ARG 70 HD2 -0.14 0.01 -0.09 -0.04 3.22 2.96 2d7pA19 ARG 70 HD3 -0.17 -0.02 -0.09 -0.04 3.22 2.90 2d7pA19 PHE 71 H -0.47 0.58 0.22 -0.55 8.34 8.11 2d7pA19 PHE 71 HA 0.07 0.10 0.61 -0.75 4.62 4.64 2d7pA19 PHE 71 HB2 0.09 0.03 -0.04 -0.04 3.15 3.19 2d7pA19 PHE 71 HB3 0.08 0.00 -0.09 -0.04 3.06 3.00 2d7pA19 PHE 71 HD2 0.08 -0.05 -0.36 -0.04 7.28 6.92 2d7pA19 PHE 71 HE2 0.21 -0.00 -0.15 -0.04 7.38 7.39 2d7pA19 PHE 71 HZ 0.49 0.01 -0.16 -0.04 7.32 7.62 2d7pA19 ILE 72 H 0.27 0.18 0.12 -0.55 8.25 8.27 2d7pA19 ILE 72 HA 0.18 0.41 1.00 -0.75 4.18 5.02 2d7pA19 ILE 72 HB 0.17 -0.03 0.02 -0.04 1.89 2.00 2d7pA19 ILE 72 HG12 0.04 0.07 -0.91 -0.04 1.49 0.65 2d7pA19 ILE 72 HG13 0.05 -0.12 -0.42 -0.04 1.21 0.67 2d7pA19 ILE 72 HG23 0.06 0.02 -0.31 -0.04 0.93 0.66 2d7pA19 ILE 72 HD13 0.01 0.02 -0.19 -0.04 0.88 0.67 2d7pA19 PRO 73 HA 0.31 0.02 0.40 -0.51 4.44 4.66 2d7pA19 PRO 73 HB2 -0.02 0.15 0.03 -0.04 2.28 2.40 2d7pA19 PRO 73 HB3 -0.41 0.04 0.03 -0.04 2.02 1.65 2d7pA19 PRO 73 HG2 0.03 -0.15 0.19 -0.04 2.03 2.06 2d7pA19 PRO 73 HG3 -0.02 0.10 0.03 -0.04 2.03 2.09 2d7pA19 PRO 73 HD2 0.10 0.11 0.32 -0.04 3.68 4.17 2d7pA19 PRO 73 HD3 0.21 0.20 0.19 -0.04 3.65 4.21 2d7pA19 HIS 74 H 0.40 0.28 0.32 -0.55 8.41 8.86 2d7pA19 HIS 74 HA 0.07 0.02 0.33 -0.75 4.63 4.29 2d7pA19 HIS 74 HB2 0.07 -0.07 0.21 -0.04 3.26 3.43 2d7pA19 HIS 74 HB3 0.05 0.01 0.01 -0.04 3.20 3.23 2d7pA19 HIS 74 HD2 0.03 -0.01 0.02 -0.04 6.97 6.97 2d7pA19 HIS 74 HE1 0.05 -0.02 0.04 -0.04 7.75 7.79 2d7pA19 GLU 75 H 0.23 0.02 -0.07 -0.55 8.60 8.23 2d7pA19 GLU 75 HA 0.10 0.16 0.90 -0.75 4.29 4.69 2d7pA19 GLU 75 HB2 0.08 -0.03 0.02 -0.04 2.09 2.11 2d7pA19 GLU 75 HB3 0.07 -0.06 0.07 -0.04 1.99 2.03 2d7pA19 GLU 75 HG2 0.04 -0.05 -0.01 -0.04 2.34 2.28 2d7pA19 GLU 75 HG3 0.07 0.34 -0.08 -0.04 2.34 2.63 2d7pA19 ASN 76 H 0.08 0.04 0.15 -0.55 8.53 8.26 2d7pA19 ASN 76 HA 0.11 0.15 0.44 -0.75 4.76 4.70 2d7pA19 ASN 76 HB2 0.06 -0.06 0.15 -0.04 2.88 2.99 2d7pA19 ASN 76 HB3 0.06 -0.01 0.15 -0.04 2.79 2.95 2d7pA19 ASN 76 HD21 0.03 -0.03 0.07 -0.04 7.03 7.06 2d7pA19 ASN 76 HD22 0.03 -0.02 0.08 -0.04 7.74 7.80 2d7pA19 GLY 77 H 0.09 0.25 0.22 -0.55 8.43 8.45 2d7pA19 GLY 77 HA2 0.08 -0.04 0.37 -0.51 4.01 3.92 2d7pA19 GLY 77 HA3 0.11 0.22 0.83 -0.51 4.01 4.65 2d7pA19 VAL 78 H 0.09 0.09 0.14 -0.55 8.24 8.01 2d7pA19 VAL 78 HA 0.13 0.29 0.68 -0.75 4.13 4.48 2d7pA19 VAL 78 HB 0.06 -0.03 0.12 -0.04 2.12 2.23 2d7pA19 VAL 78 HG13 0.07 0.04 -0.21 -0.04 0.97 0.82 2d7pA19 VAL 78 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.90 2d7pA19 HIS 79 H 0.23 0.40 0.31 -0.55 8.41 8.81 2d7pA19 HIS 79 HA 0.02 0.26 0.76 -0.75 4.63 4.92 2d7pA19 HIS 79 HB2 0.01 -0.00 0.02 -0.04 3.26 3.26 2d7pA19 HIS 79 HB3 -0.03 -0.12 -0.07 -0.04 3.20 2.93 2d7pA19 HIS 79 HD2 -0.01 -0.10 -0.14 -0.04 6.97 6.67 2d7pA19 HIS 79 HE1 0.05 0.20 -0.26 -0.04 7.75 7.69 2d7pA19 SER 80 H 0.08 0.29 0.20 -0.55 8.46 8.49 2d7pA19 SER 80 HA 0.07 0.20 0.71 -0.75 4.49 4.72 2d7pA19 SER 80 HB2 0.03 0.00 0.15 -0.04 3.95 4.09 2d7pA19 SER 80 HB3 -0.01 -0.02 -0.09 -0.04 3.93 3.77 2d7pA19 ILE 81 H 0.11 0.35 0.00 -0.55 8.25 8.17 2d7pA19 ILE 81 HA 0.07 0.26 0.78 -0.75 4.18 4.54 2d7pA19 ILE 81 HB 0.32 -0.13 0.18 -0.04 1.89 2.22 2d7pA19 ILE 81 HG12 0.15 0.23 0.01 -0.04 1.49 1.84 2d7pA19 ILE 81 HG13 0.24 0.00 -0.04 -0.04 1.21 1.38 2d7pA19 ILE 81 HG23 0.30 -0.01 -0.20 -0.04 0.93 0.97 2d7pA19 ILE 81 HD13 -0.07 -0.00 -0.24 -0.04 0.88 0.53 2d7pA19 ASP 82 H 0.12 0.82 0.32 -0.55 8.40 9.11 2d7pA19 ASP 82 HA 0.07 0.03 0.65 -0.75 4.63 4.63 2d7pA19 ASP 82 HB2 0.15 0.04 0.01 -0.04 2.71 2.87 2d7pA19 ASP 82 HB3 0.12 -0.01 0.18 -0.04 2.70 2.94 2d7pA19 VAL 83 H 0.03 0.19 0.16 -0.55 8.24 8.07 2d7pA19 VAL 83 HA 0.06 0.42 1.02 -0.75 4.13 4.89 2d7pA19 VAL 83 HB 0.11 -0.02 0.13 -0.04 2.12 2.29 2d7pA19 VAL 83 HG13 0.11 0.01 -0.17 -0.04 0.97 0.88 2d7pA19 VAL 83 HG23 0.29 0.02 -0.26 -0.04 0.95 0.96 2d7pA19 LYS 84 H -0.02 0.39 0.23 -0.55 8.42 8.47 2d7pA19 LYS 84 HA -0.12 0.35 1.00 -0.75 4.32 4.79 2d7pA19 LYS 84 HB2 -0.08 0.01 0.09 -0.04 1.87 1.85 2d7pA19 LYS 84 HB3 -0.09 -0.15 0.01 -0.04 1.79 1.51 2d7pA19 LYS 84 HG2 -0.58 0.07 -0.20 -0.04 1.46 0.72 2d7pA19 LYS 84 HG3 -0.32 0.00 -0.21 -0.04 1.46 0.89 2d7pA19 LYS 84 HD2 -0.10 0.02 -0.08 -0.04 1.69 1.49 2d7pA19 LYS 84 HD3 -0.12 -0.10 -0.10 -0.04 1.68 1.32 2d7pA19 LYS 84 HE2 -0.45 0.00 -0.17 -0.04 2.99 2.33 2d7pA19 LYS 84 HE3 -0.05 0.03 -0.11 -0.04 2.99 2.82 2d7pA19 PHE 85 H 0.05 0.59 0.25 -0.55 8.34 8.68 2d7pA19 PHE 85 HA -0.06 0.36 0.92 -0.75 4.62 5.09 2d7pA19 PHE 85 HB2 -0.03 0.07 -0.24 -0.04 3.15 2.91 2d7pA19 PHE 85 HB3 -0.02 -0.02 0.05 -0.04 3.06 3.03 2d7pA19 PHE 85 HD2 -0.04 0.04 -0.20 -0.04 7.28 7.03 2d7pA19 PHE 85 HE2 -0.00 -0.04 -0.29 -0.04 7.38 7.01 2d7pA19 PHE 85 HZ 0.02 -0.17 -0.40 -0.04 7.32 6.73 2d7pA19 ASN 86 H -0.33 0.31 0.17 -0.55 8.53 8.14 2d7pA19 ASN 86 HA -0.22 0.03 0.35 -0.75 4.76 4.17 2d7pA19 ASN 86 HB2 -0.37 0.08 -0.26 -0.04 2.88 2.29 2d7pA19 ASN 86 HB3 -0.18 0.08 0.22 -0.04 2.79 2.86 2d7pA19 ASN 86 HD21 -0.40 0.01 -0.08 -0.04 7.03 6.52 2d7pA19 ASN 86 HD22 -0.39 0.16 0.08 -0.04 7.74 7.54 2d7pA19 GLY 87 H -0.09 -0.01 -0.22 -0.55 8.43 7.57 2d7pA19 GLY 87 HA2 -0.04 -0.03 0.25 -0.51 4.01 3.68 2d7pA19 GLY 87 HA3 -0.04 0.11 0.43 -0.51 4.01 4.00 2d7pA19 ALA 88 H -0.04 -0.06 -0.08 -0.55 8.40 7.68 2d7pA19 ALA 88 HA 0.04 0.09 0.51 -0.75 4.34 4.23 2d7pA19 ALA 88 HB3 0.06 0.05 -0.12 -0.04 1.41 1.36 2d7pA19 HIS 89 H 0.14 0.19 0.11 -0.55 8.41 8.31 2d7pA19 HIS 89 HA 0.01 0.11 0.80 -0.75 4.63 4.79 2d7pA19 HIS 89 HB2 -0.01 -0.03 0.13 -0.04 3.26 3.31 2d7pA19 HIS 89 HB3 -0.03 0.16 -0.04 -0.04 3.20 3.24 2d7pA19 HIS 89 HD2 -0.01 -0.02 -0.09 -0.04 6.97 6.81 2d7pA19 HIS 89 HE1 -0.03 -0.02 -0.11 -0.04 7.75 7.55 2d7pA19 ILE 90 H 0.02 0.31 0.25 -0.55 8.25 8.27 2d7pA19 ILE 90 HA 0.03 0.07 0.37 -0.75 4.18 3.89 2d7pA19 ILE 90 HB 0.03 0.22 -0.02 -0.04 1.89 2.07 2d7pA19 ILE 90 HG12 -0.02 0.16 0.13 -0.04 1.49 1.73 2d7pA19 ILE 90 HG13 -0.13 -0.21 -0.22 -0.04 1.21 0.61 2d7pA19 ILE 90 HG23 0.03 0.00 -0.03 -0.04 0.93 0.89 2d7pA19 ILE 90 HD13 0.10 0.01 -0.19 -0.04 0.88 0.76 2d7pA19 PRO 91 HA -0.02 0.04 0.45 -0.51 4.44 4.40 2d7pA19 PRO 91 HB2 0.02 0.04 0.10 -0.04 2.28 2.39 2d7pA19 PRO 91 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2d7pA19 PRO 91 HG2 0.04 0.14 0.19 -0.04 2.03 2.36 2d7pA19 PRO 91 HG3 0.02 -0.02 0.14 -0.04 2.03 2.14 2d7pA19 PRO 91 HD2 0.02 0.25 0.10 -0.04 3.68 4.00 2d7pA19 PRO 91 HD3 0.02 0.04 0.02 -0.04 3.65 3.69 2d7pA19 GLY 92 H -0.09 0.25 0.23 -0.55 8.43 8.27 2d7pA19 GLY 92 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.73 2d7pA19 GLY 92 HA3 -0.08 0.19 0.82 -0.51 4.01 4.43 2d7pA19 SER 93 H -0.31 0.32 -0.11 -0.55 8.46 7.81 2d7pA19 SER 93 HA -0.64 -0.03 0.28 -0.75 4.49 3.35 2d7pA19 SER 93 HB2 -0.44 -0.02 0.11 -0.04 3.95 3.55 2d7pA19 SER 93 HB3 -0.18 0.13 0.12 -0.04 3.93 3.97 2d7pA19 PRO 94 HA -0.10 0.22 0.39 -0.51 4.44 4.45 2d7pA19 PRO 94 HB2 0.00 -0.09 -0.21 -0.04 2.28 1.94 2d7pA19 PRO 94 HB3 -0.00 -0.00 -0.25 -0.04 2.02 1.73 2d7pA19 PRO 94 HG2 -0.05 0.04 0.02 -0.04 2.03 2.00 2d7pA19 PRO 94 HG3 -0.07 0.02 -0.01 -0.04 2.03 1.93 2d7pA19 PRO 94 HD2 -0.09 0.13 0.26 -0.04 3.68 3.94 2d7pA19 PRO 94 HD3 -0.08 0.04 0.14 -0.04 3.65 3.72 2d7pA19 PHE 95 H 0.04 0.35 0.23 -0.55 8.34 8.39 2d7pA19 PHE 95 HA 0.02 0.24 0.61 -0.75 4.62 4.74 2d7pA19 PHE 95 HB2 0.05 -0.09 0.16 -0.04 3.15 3.23 2d7pA19 PHE 95 HB3 -0.00 0.05 -0.07 -0.04 3.06 3.00 2d7pA19 PHE 95 HD2 0.04 0.01 -0.05 -0.04 7.28 7.24 2d7pA19 PHE 95 HE2 0.03 0.01 -0.11 -0.04 7.38 7.28 2d7pA19 PHE 95 HZ 0.02 0.09 -0.14 -0.04 7.32 7.25 2d7pA19 LYS 96 H 0.12 0.27 0.23 -0.55 8.42 8.48 2d7pA19 LYS 96 HA 0.08 0.22 0.52 -0.75 4.32 4.39 2d7pA19 LYS 96 HB2 0.06 -0.02 0.20 -0.04 1.87 2.06 2d7pA19 LYS 96 HB3 0.05 -0.03 -0.02 -0.04 1.79 1.75 2d7pA19 LYS 96 HG2 0.03 0.12 0.01 -0.04 1.46 1.58 2d7pA19 LYS 96 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 2d7pA19 LYS 96 HD2 0.03 -0.03 -0.11 -0.04 1.69 1.54 2d7pA19 LYS 96 HD3 0.04 0.05 -0.22 -0.04 1.68 1.51 2d7pA19 LYS 96 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 2d7pA19 LYS 96 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2d7pA19 ILE 97 H 0.09 0.44 0.36 -0.55 8.25 8.58 2d7pA19 ILE 97 HA 0.03 0.28 0.99 -0.75 4.18 4.71 2d7pA19 ILE 97 HB 0.01 0.11 -0.02 -0.04 1.89 1.95 2d7pA19 ILE 97 HG12 0.10 0.14 0.11 -0.04 1.49 1.80 2d7pA19 ILE 97 HG13 0.03 -0.12 0.09 -0.04 1.21 1.18 2d7pA19 ILE 97 HG23 0.01 0.01 -0.20 -0.04 0.93 0.71 2d7pA19 ILE 97 HD13 0.17 -0.03 -0.11 -0.04 0.88 0.87 2d7pA19 ARG 98 H 0.01 0.52 0.35 -0.55 8.46 8.79 2d7pA19 ARG 98 HA 0.03 0.03 0.61 -0.75 4.34 4.26 2d7pA19 ARG 98 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 2d7pA19 ARG 98 HB3 0.00 -0.11 0.20 -0.04 1.80 1.85 2d7pA19 ARG 98 HG2 0.02 -0.06 -0.02 -0.04 1.67 1.57 2d7pA19 ARG 98 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 2d7pA19 ARG 98 HD2 0.00 -0.09 -0.10 -0.04 3.22 3.00 2d7pA19 ARG 98 HD3 0.01 -0.03 -0.54 -0.04 3.22 2.62 2d7pA19 VAL 99 H 0.01 0.13 -0.00 -0.55 8.24 7.83 2d7pA19 VAL 99 HA -0.02 0.31 0.76 -0.75 4.13 4.42 2d7pA19 VAL 99 HB -0.07 0.07 0.15 -0.04 2.12 2.24 2d7pA19 VAL 99 HG13 -0.02 0.00 -0.42 -0.04 0.97 0.48 2d7pA19 VAL 99 HG23 -0.22 0.01 -0.24 -0.04 0.95 0.47 2d7pA19 GLY 100 H 0.00 0.70 0.05 -0.55 8.43 8.63 2d7pA19 GLY 100 HA2 0.01 -0.14 0.43 -0.51 4.01 3.80 2d7pA19 GLY 100 HA3 0.02 0.11 0.66 -0.51 4.01 4.28 2d7pA19 GLU 101 H 0.01 0.06 0.14 -0.55 8.60 8.26 2d7pA19 GLU 101 HA 0.00 0.06 0.57 -0.75 4.29 4.17 2d7pA19 GLU 101 HB2 0.00 0.08 0.05 -0.04 2.09 2.17 2d7pA19 GLU 101 HB3 0.00 0.00 0.10 -0.04 1.99 2.05 2d7pA19 GLU 101 HG2 0.00 -0.00 0.04 -0.04 2.34 2.34 2d7pA19 GLU 101 HG3 0.01 -0.12 0.15 -0.04 2.34 2.33 2d7pA19 GLN 102 H 0.00 0.07 0.16 -0.55 8.47 8.17 2d7pA19 GLN 102 HA 0.01 0.01 0.35 -0.75 4.36 3.97 2d7pA19 GLN 102 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 2d7pA19 GLN 102 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 2d7pA19 GLN 102 HG2 0.00 -0.01 0.05 -0.04 2.40 2.41 2d7pA19 GLN 102 HG3 0.00 0.01 0.10 -0.04 2.39 2.47 2d7pA19 GLN 102 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 2d7pA19 GLN 102 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 2d7pA19 SER 103 H 0.01 0.03 0.14 -0.55 8.46 8.09 2d7pA19 SER 103 HA 0.00 0.02 0.36 -0.75 4.49 4.12 2d7pA19 SER 103 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2d7pA19 SER 103 HB3 0.00 0.02 0.02 -0.04 3.93 3.94 2d7pA19 GLN 104 H 0.00 0.14 0.19 -0.55 8.47 8.25 2d7pA19 GLN 104 HA 0.00 0.14 0.95 -0.75 4.36 4.70 2d7pA19 GLN 104 HB2 0.00 0.04 0.05 -0.04 2.15 2.21 2d7pA19 GLN 104 HB3 0.00 0.12 -0.06 -0.04 2.02 2.05 2d7pA19 GLN 104 HG2 0.00 -0.03 0.07 -0.04 2.40 2.40 2d7pA19 GLN 104 HG3 0.00 -0.03 0.04 -0.04 2.39 2.37 2d7pA19 GLN 104 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2d7pA19 GLN 104 HE22 0.00 0.03 -0.09 -0.04 7.69 7.60 2d7pA19 ALA 105 H 0.00 0.20 0.17 -0.55 8.40 8.22 2d7pA19 ALA 105 HA 0.00 0.20 0.86 -0.75 4.34 4.64 2d7pA19 ALA 105 HB3 0.00 0.00 -0.00 -0.04 1.41 1.37 2d7pA19 GLY 106 H 0.00 0.07 0.07 -0.55 8.43 8.02 2d7pA19 GLY 106 HA2 0.00 -0.09 0.40 -0.51 4.01 3.81 2d7pA19 GLY 106 HA3 0.00 0.18 0.60 -0.51 4.01 4.28 2d7pA19 SER 107 H 0.00 0.00 0.12 -0.55 8.46 8.03 2d7pA19 SER 107 HA -0.00 0.27 0.89 -0.75 4.49 4.89 2d7pA19 SER 107 HB2 0.00 -0.04 0.00 -0.04 3.95 3.87 2d7pA19 SER 107 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2d7pA19 GLY 108 H -0.00 -0.02 0.01 -0.55 8.43 7.87 2d7pA19 GLY 108 HA2 -0.00 0.04 0.37 -0.51 4.01 3.91 2d7pA19 GLY 108 HA3 -0.00 0.15 0.40 -0.51 4.01 4.05 2d7pA19 PRO 109 HA -0.00 0.10 0.46 -0.51 4.44 4.49 2d7pA19 PRO 109 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.27 2d7pA19 PRO 109 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 2d7pA19 PRO 109 HG2 -0.00 0.03 0.04 -0.04 2.03 2.05 2d7pA19 PRO 109 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 2d7pA19 PRO 109 HD2 -0.00 0.15 0.12 -0.04 3.68 3.91 2d7pA19 PRO 109 HD3 -0.00 0.01 0.10 -0.04 3.65 3.72 2d7pA19 SER 110 H -0.00 -0.00 -0.26 -0.55 8.46 7.66 2d7pA19 SER 110 HA -0.00 0.09 0.39 -0.75 4.49 4.22 2d7pA19 SER 110 HB2 -0.00 -0.04 0.10 -0.04 3.95 3.97 2d7pA19 SER 110 HB3 -0.00 0.03 0.05 -0.04 3.93 3.97 2d7pA19 SER 111 H -0.00 0.07 0.11 -0.55 8.46 8.09 2d7pA19 SER 111 HA -0.00 0.13 0.37 -0.75 4.49 4.24 2d7pA19 SER 111 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.06 2d7pA19 SER 111 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.90 2d7pA19 GLY 112 H -0.00 -0.01 -0.17 -0.55 8.43 7.70 2d7pA19 GLY 112 HA2 -0.00 0.18 0.37 -0.51 4.01 4.05 2d7pA19 GLY 112 HA3 -0.00 0.00 0.12 -0.51 4.01 3.63