============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 4 0.900 53.546 12.986 42.032 -99.200 -91.000 PHE 15 1.000 59.573 3.753 29.890 -99.200 -91.000 TYR 17 0.840 59.978 4.769 22.585 -99.200 -91.000 PHE 35 1.000 61.195 10.057 28.655 -99.200 -91.000 PHE 72 1.000 75.005 -3.672 25.906 -99.200 -91.000 HIS 74 0.900 73.948 -15.216 22.448 -99.200 -91.000 TRP 77 1.040 70.939 -9.104 25.357 -99.200 -91.000 TRP6 77 1.020 70.458 -6.817 25.694 -99.200 -91.000 TRP 82 1.040 71.521 -14.107 36.439 -99.200 -91.000 TRP6 82 1.020 73.448 -13.345 37.586 -99.200 -91.000 TYR 86 0.840 70.438 -13.947 41.809 -99.200 -91.000 TYR 87 0.840 73.005 -10.002 41.757 -99.200 -91.000 HIS 88 0.900 64.461 -8.460 42.772 -99.200 -91.000 HIS 89 0.900 70.720 -3.700 41.039 -99.200 -91.000 PHE 96 1.000 71.161 3.547 27.711 -99.200 -91.000 HIS 97 0.900 74.330 3.663 35.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7gA1 PRO 2 HA -0.02 -0.04 0.19 -0.51 4.44 4.06 2d7gA1 PRO 2 HB2 -0.02 -0.22 0.15 -0.04 2.28 2.15 2d7gA1 PRO 2 HB3 -0.02 -0.00 0.03 -0.04 2.02 1.98 2d7gA1 PRO 2 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 2d7gA1 PRO 2 HG3 -0.01 0.00 0.04 -0.04 2.03 2.02 2d7gA1 PRO 2 HD2 -0.01 -0.02 0.04 -0.04 3.68 3.66 2d7gA1 PRO 2 HD3 -0.01 -0.01 0.03 -0.04 3.65 3.62 2d7gA1 VAL 3 H -0.04 0.05 0.07 -0.55 8.24 7.78 2d7gA1 VAL 3 HA -0.09 0.03 0.34 -0.75 4.13 3.65 2d7gA1 VAL 3 HB -0.11 0.00 0.05 -0.04 2.12 2.02 2d7gA1 VAL 3 HG13 -0.27 -0.01 -0.13 -0.04 0.97 0.52 2d7gA1 VAL 3 HG23 -0.02 0.00 0.06 -0.04 0.95 0.94 2d7gA1 ALA 4 H -0.17 0.16 0.09 -0.55 8.40 7.93 2d7gA1 ALA 4 HA -0.22 0.13 0.76 -0.75 4.34 4.25 2d7gA1 ALA 4 HB3 -0.07 0.03 0.00 -0.04 1.41 1.34 2d7gA1 HIS 5 H -0.43 0.18 0.03 -0.55 8.41 7.64 2d7gA1 HIS 5 HA 0.01 0.04 0.50 -0.75 4.63 4.42 2d7gA1 HIS 5 HB2 0.01 0.01 0.18 -0.04 3.26 3.42 2d7gA1 HIS 5 HB3 0.01 0.04 0.04 -0.04 3.20 3.25 2d7gA1 HIS 5 HD2 0.01 0.03 0.03 -0.04 6.97 6.98 2d7gA1 HIS 5 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 2d7gA1 VAL 6 H 0.04 0.19 0.30 -0.55 8.24 8.22 2d7gA1 VAL 6 HA 0.03 0.13 0.77 -0.75 4.13 4.31 2d7gA1 VAL 6 HB 0.01 -0.03 0.09 -0.04 2.12 2.15 2d7gA1 VAL 6 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 2d7gA1 VAL 6 HG23 -0.01 0.08 -0.04 -0.04 0.95 0.94 2d7gA1 ALA 7 H 0.02 0.18 0.17 -0.55 8.40 8.23 2d7gA1 ALA 7 HA 0.03 0.12 0.81 -0.75 4.34 4.54 2d7gA1 ALA 7 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 2d7gA1 LEU 8 H 0.01 0.17 0.18 -0.55 8.37 8.19 2d7gA1 LEU 8 HA 0.00 0.24 0.95 -0.75 4.35 4.80 2d7gA1 LEU 8 HB2 0.00 -0.03 0.02 -0.04 1.64 1.60 2d7gA1 LEU 8 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.61 2d7gA1 LEU 8 HG 0.01 -0.04 -0.35 -0.04 1.64 1.21 2d7gA1 LEU 8 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2d7gA1 LEU 8 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 2d7gA1 PRO 9 HA 0.00 0.15 0.63 -0.51 4.44 4.71 2d7gA1 PRO 9 HB2 -0.00 0.04 0.15 -0.04 2.28 2.43 2d7gA1 PRO 9 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2d7gA1 PRO 9 HG2 -0.00 0.02 0.13 -0.04 2.03 2.14 2d7gA1 PRO 9 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 2d7gA1 PRO 9 HD2 -0.00 0.07 0.15 -0.04 3.68 3.85 2d7gA1 PRO 9 HD3 0.00 0.16 0.18 -0.04 3.65 3.95 2d7gA1 VAL 10 H -0.00 0.23 0.01 -0.55 8.24 7.93 2d7gA1 VAL 10 HA -0.02 0.08 0.52 -0.75 4.13 3.96 2d7gA1 VAL 10 HB -0.04 0.05 0.01 -0.04 2.12 2.11 2d7gA1 VAL 10 HG13 -0.03 -0.03 -0.05 -0.04 0.97 0.82 2d7gA1 VAL 10 HG23 -0.02 0.03 0.02 -0.04 0.95 0.95 2d7gA1 PRO 11 HA -0.02 0.08 0.32 -0.51 4.44 4.31 2d7gA1 PRO 11 HB2 -0.02 -0.09 0.12 -0.04 2.28 2.24 2d7gA1 PRO 11 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 2d7gA1 PRO 11 HG2 -0.04 0.17 -0.17 -0.04 2.03 1.95 2d7gA1 PRO 11 HG3 -0.03 -0.01 0.03 -0.04 2.03 1.99 2d7gA1 PRO 11 HD2 -0.03 0.06 0.13 -0.04 3.68 3.80 2d7gA1 PRO 11 HD3 -0.02 0.11 0.16 -0.04 3.65 3.86 2d7gA1 LEU 12 H -0.03 0.04 0.10 -0.55 8.37 7.93 2d7gA1 LEU 12 HA -0.07 0.13 0.40 -0.75 4.35 4.06 2d7gA1 LEU 12 HB2 -0.04 -0.02 0.21 -0.04 1.64 1.74 2d7gA1 LEU 12 HB3 -0.08 -0.01 0.06 -0.04 1.64 1.57 2d7gA1 LEU 12 HG -0.04 -0.05 0.10 -0.04 1.64 1.61 2d7gA1 LEU 12 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 2d7gA1 LEU 12 HD23 -0.11 0.02 0.01 -0.04 0.89 0.77 2d7gA1 PRO 13 HA -0.02 0.03 0.69 -0.51 4.44 4.63 2d7gA1 PRO 13 HB2 0.01 -0.09 0.03 -0.04 2.28 2.19 2d7gA1 PRO 13 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 2d7gA1 PRO 13 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 2d7gA1 PRO 13 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2d7gA1 PRO 13 HD2 -0.02 0.03 0.15 -0.04 3.68 3.80 2d7gA1 PRO 13 HD3 -0.03 0.12 0.14 -0.04 3.65 3.84 2d7gA1 ARG 14 H -0.01 0.08 0.14 -0.55 8.46 8.12 2d7gA1 ARG 14 HA -0.10 0.21 0.65 -0.75 4.34 4.35 2d7gA1 ARG 14 HB2 0.01 -0.13 0.13 -0.04 1.90 1.87 2d7gA1 ARG 14 HB3 -0.10 0.01 0.19 -0.04 1.80 1.86 2d7gA1 ARG 14 HG2 -0.04 0.03 -0.10 -0.04 1.67 1.52 2d7gA1 ARG 14 HG3 -0.02 0.18 -0.09 -0.04 1.67 1.70 2d7gA1 ARG 14 HD2 0.02 -0.08 0.04 -0.04 3.22 3.16 2d7gA1 ARG 14 HD3 0.01 -0.05 0.04 -0.04 3.22 3.18 2d7gA1 THR 15 H -0.02 0.02 -0.60 -0.55 8.28 7.14 2d7gA1 THR 15 HA 0.18 0.01 0.32 -0.75 4.39 4.14 2d7gA1 THR 15 HB 0.10 -0.06 0.04 -0.04 4.32 4.35 2d7gA1 THR 15 HG23 0.03 0.02 -0.18 -0.04 1.22 1.05 2d7gA1 PHE 16 H 0.48 0.13 0.13 -0.55 8.34 8.52 2d7gA1 PHE 16 HA 0.06 0.17 0.89 -0.75 4.62 4.98 2d7gA1 PHE 16 HB2 0.38 -0.05 0.08 -0.04 3.15 3.52 2d7gA1 PHE 16 HB3 0.08 0.08 -0.02 -0.04 3.06 3.16 2d7gA1 PHE 16 HD2 0.10 -0.08 0.00 -0.04 7.28 7.26 2d7gA1 PHE 16 HE2 0.09 -0.05 -0.01 -0.04 7.38 7.36 2d7gA1 PHE 16 HZ 0.11 -0.03 -0.00 -0.04 7.32 7.36 2d7gA1 ASP 17 H 0.03 0.14 0.09 -0.55 8.40 8.11 2d7gA1 ASP 17 HA 0.15 0.05 0.54 -0.75 4.63 4.62 2d7gA1 ASP 17 HB2 -0.02 -0.00 0.03 -0.04 2.71 2.69 2d7gA1 ASP 17 HB3 0.03 0.09 -0.01 -0.04 2.70 2.77 2d7gA1 TYR 18 H 0.24 0.20 0.22 -0.55 8.29 8.40 2d7gA1 TYR 18 HA 0.06 0.23 0.78 -0.75 4.56 4.88 2d7gA1 TYR 18 HB2 0.07 -0.08 -0.04 -0.04 3.06 2.97 2d7gA1 TYR 18 HB3 0.06 0.03 -0.09 -0.04 2.98 2.94 2d7gA1 TYR 18 HD2 0.10 0.09 -0.28 -0.04 7.15 7.01 2d7gA1 TYR 18 HE2 0.13 0.04 -0.11 -0.04 6.85 6.88 2d7gA1 LEU 19 H 0.13 0.89 0.20 -0.55 8.37 9.04 2d7gA1 LEU 19 HA 0.07 0.07 0.78 -0.75 4.35 4.52 2d7gA1 LEU 19 HB2 0.04 0.01 -0.03 -0.04 1.64 1.62 2d7gA1 LEU 19 HB3 0.06 -0.00 -0.07 -0.04 1.64 1.58 2d7gA1 LEU 19 HG 0.04 0.10 -0.15 -0.04 1.64 1.59 2d7gA1 LEU 19 HD13 0.03 -0.03 0.05 -0.04 0.93 0.93 2d7gA1 LEU 19 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2d7gA1 LEU 20 H 0.06 0.14 0.20 -0.55 8.37 8.22 2d7gA1 LEU 20 HA 0.05 0.05 0.73 -0.75 4.35 4.43 2d7gA1 LEU 20 HB2 0.03 -0.03 0.20 -0.04 1.64 1.81 2d7gA1 LEU 20 HB3 0.03 0.18 0.10 -0.04 1.64 1.90 2d7gA1 LEU 20 HG 0.05 -0.05 -0.06 -0.04 1.64 1.55 2d7gA1 LEU 20 HD13 0.06 -0.03 0.09 -0.04 0.93 1.01 2d7gA1 LEU 20 HD23 0.03 0.01 0.06 -0.04 0.89 0.95 2d7gA1 PRO 21 HA 0.03 0.05 0.35 -0.51 4.44 4.35 2d7gA1 PRO 21 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 2d7gA1 PRO 21 HB3 0.02 -0.03 0.14 -0.04 2.02 2.11 2d7gA1 PRO 21 HG2 0.03 0.14 0.04 -0.04 2.03 2.20 2d7gA1 PRO 21 HG3 0.03 0.00 0.04 -0.04 2.03 2.06 2d7gA1 PRO 21 HD2 0.03 0.05 0.09 -0.04 3.68 3.81 2d7gA1 PRO 21 HD3 0.05 0.13 0.30 -0.04 3.65 4.09 2d7gA1 GLU 22 H 0.02 0.11 0.12 -0.55 8.60 8.30 2d7gA1 GLU 22 HA 0.01 0.31 1.22 -0.75 4.29 5.08 2d7gA1 GLU 22 HB2 0.01 0.02 0.02 -0.04 2.09 2.11 2d7gA1 GLU 22 HB3 0.01 -0.00 0.05 -0.04 1.99 2.01 2d7gA1 GLU 22 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 2d7gA1 GLU 22 HG3 0.01 -0.01 0.13 -0.04 2.34 2.43 2d7gA1 GLY 23 H 0.01 0.13 0.12 -0.55 8.43 8.14 2d7gA1 GLY 23 HA2 0.01 -0.01 0.29 -0.51 4.01 3.78 2d7gA1 GLY 23 HA3 0.01 0.09 0.46 -0.51 4.01 4.06 2d7gA1 MET 24 H 0.01 0.13 -0.24 -0.55 8.47 7.83 2d7gA1 MET 24 HA 0.01 0.11 0.61 -0.75 4.52 4.49 2d7gA1 MET 24 HB2 0.01 0.12 -0.46 -0.04 2.15 1.78 2d7gA1 MET 24 HB3 0.01 0.03 -0.21 -0.04 2.03 1.82 2d7gA1 MET 24 HG2 0.01 -0.03 -0.29 -0.04 2.63 2.28 2d7gA1 MET 24 HG3 0.01 0.01 -0.07 -0.04 2.56 2.46 2d7gA1 MET 24 HE3 0.01 0.03 -0.09 -0.04 2.10 2.01 2d7gA1 THR 25 H 0.00 0.17 0.05 -0.55 8.28 7.95 2d7gA1 THR 25 HA 0.01 0.19 0.88 -0.75 4.39 4.71 2d7gA1 THR 25 HB 0.00 -0.03 -0.02 -0.04 4.32 4.23 2d7gA1 THR 25 HG23 -0.00 0.00 -0.02 -0.04 1.22 1.16 2d7gA1 VAL 26 H 0.00 0.23 0.15 -0.55 8.24 8.08 2d7gA1 VAL 26 HA -0.01 0.22 0.84 -0.75 4.13 4.42 2d7gA1 VAL 26 HB -0.01 0.00 -0.08 -0.04 2.12 1.99 2d7gA1 VAL 26 HG13 -0.00 0.02 -0.31 -0.04 0.97 0.64 2d7gA1 VAL 26 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 2d7gA1 LYS 27 H -0.04 0.22 0.07 -0.55 8.42 8.11 2d7gA1 LYS 27 HA -0.04 0.13 0.74 -0.75 4.32 4.40 2d7gA1 LYS 27 HB2 -0.07 -0.01 0.02 -0.04 1.87 1.77 2d7gA1 LYS 27 HB3 -0.08 0.06 -0.04 -0.04 1.79 1.69 2d7gA1 LYS 27 HG2 -0.03 0.01 -0.05 -0.04 1.46 1.34 2d7gA1 LYS 27 HG3 -0.03 0.01 -0.09 -0.04 1.46 1.30 2d7gA1 LYS 27 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.60 2d7gA1 LYS 27 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2d7gA1 LYS 27 HE2 -0.05 -0.09 0.10 -0.04 2.99 2.91 2d7gA1 LYS 27 HE3 -0.04 -0.05 0.05 -0.04 2.99 2.92 2d7gA1 ALA 28 H -0.06 0.14 0.06 -0.55 8.40 8.00 2d7gA1 ALA 28 HA -0.07 -0.01 0.14 -0.75 4.34 3.64 2d7gA1 ALA 28 HB3 0.00 0.04 -0.01 -0.04 1.41 1.40 2d7gA1 GLY 29 H -0.24 0.18 0.36 -0.55 8.43 8.19 2d7gA1 GLY 29 HA2 -1.15 0.02 0.30 -0.51 4.01 2.67 2d7gA1 GLY 29 HA3 -0.86 0.13 0.85 -0.51 4.01 3.62 2d7gA1 CYS 30 H -0.13 0.27 0.26 -0.55 8.50 8.35 2d7gA1 CYS 30 HA -0.05 0.08 0.80 -0.75 4.58 4.66 2d7gA1 CYS 30 HB2 -0.04 0.00 0.04 -0.04 2.97 2.93 2d7gA1 CYS 30 HB3 -0.03 0.05 0.01 -0.04 2.97 2.96 2d7gA1 ARG 31 H -0.02 0.12 0.12 -0.55 8.46 8.12 2d7gA1 ARG 31 HA 0.05 0.29 0.85 -0.75 4.34 4.78 2d7gA1 ARG 31 HB2 0.00 -0.07 0.02 -0.04 1.90 1.81 2d7gA1 ARG 31 HB3 0.05 0.06 0.04 -0.04 1.80 1.91 2d7gA1 ARG 31 HG2 -0.02 0.05 -0.06 -0.04 1.67 1.59 2d7gA1 ARG 31 HG3 -0.01 -0.05 -0.10 -0.04 1.67 1.47 2d7gA1 ARG 31 HD2 -0.10 0.04 -0.03 -0.04 3.22 3.09 2d7gA1 ARG 31 HD3 -0.05 -0.05 -0.01 -0.04 3.22 3.07 2d7gA1 VAL 32 H 0.05 0.75 0.39 -0.55 8.24 8.88 2d7gA1 VAL 32 HA -0.01 0.08 1.00 -0.75 4.13 4.46 2d7gA1 VAL 32 HB -0.04 0.08 0.05 -0.04 2.12 2.17 2d7gA1 VAL 32 HG13 -0.00 -0.01 -0.34 -0.04 0.97 0.58 2d7gA1 VAL 32 HG23 -0.08 -0.01 -0.30 -0.04 0.95 0.52 2d7gA1 ARG 33 H -0.03 0.65 0.40 -0.55 8.46 8.93 2d7gA1 ARG 33 HA -0.04 0.21 0.84 -0.75 4.34 4.60 2d7gA1 ARG 33 HB2 -0.01 0.00 0.07 -0.04 1.90 1.92 2d7gA1 ARG 33 HB3 -0.01 -0.12 0.13 -0.04 1.80 1.76 2d7gA1 ARG 33 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.57 2d7gA1 ARG 33 HG3 -0.01 -0.00 -0.06 -0.04 1.67 1.55 2d7gA1 ARG 33 HD2 -0.00 0.00 -0.08 -0.04 3.22 3.10 2d7gA1 ARG 33 HD3 -0.00 0.02 -0.09 -0.04 3.22 3.10 2d7gA1 VAL 34 H -0.08 0.60 0.36 -0.55 8.24 8.57 2d7gA1 VAL 34 HA -0.06 0.14 0.92 -0.75 4.13 4.37 2d7gA1 VAL 34 HB -0.84 0.11 -0.05 -0.04 2.12 1.31 2d7gA1 VAL 34 HG13 -0.52 -0.02 -0.41 -0.04 0.97 -0.03 2d7gA1 VAL 34 HG23 -0.25 0.03 -0.20 -0.04 0.95 0.49 2d7gA1 PRO 35 HA 0.11 0.22 0.69 -0.51 4.44 4.96 2d7gA1 PRO 35 HB2 0.14 -0.02 0.00 -0.04 2.28 2.36 2d7gA1 PRO 35 HB3 0.08 0.07 0.02 -0.04 2.02 2.15 2d7gA1 PRO 35 HG2 0.11 0.06 0.03 -0.04 2.03 2.19 2d7gA1 PRO 35 HG3 0.08 0.01 -0.03 -0.04 2.03 2.05 2d7gA1 PRO 35 HD2 0.31 0.09 0.04 -0.04 3.68 4.08 2d7gA1 PRO 35 HD3 0.08 0.10 0.15 -0.04 3.65 3.95 2d7gA1 PHE 36 H 0.17 0.72 0.29 -0.55 8.34 8.96 2d7gA1 PHE 36 HA 0.03 0.17 0.74 -0.75 4.62 4.80 2d7gA1 PHE 36 HB2 -0.03 0.05 -0.32 -0.04 3.15 2.81 2d7gA1 PHE 36 HB3 -0.03 -0.05 -0.19 -0.04 3.06 2.76 2d7gA1 PHE 36 HD2 -0.05 0.04 -0.12 -0.04 7.28 7.10 2d7gA1 PHE 36 HE2 -0.30 0.00 -0.03 -0.04 7.38 7.01 2d7gA1 PHE 36 HZ -0.17 0.01 -0.02 -0.04 7.32 7.10 2d7gA1 GLY 37 H -0.76 0.18 0.05 -0.55 8.43 7.35 2d7gA1 GLY 37 HA2 -0.22 0.04 0.37 -0.51 4.01 3.70 2d7gA1 GLY 37 HA3 -0.04 0.00 0.44 -0.51 4.01 3.90 2d7gA1 LYS 38 H 0.00 0.12 0.31 -0.55 8.42 8.30 2d7gA1 LYS 38 HA -0.02 0.15 0.53 -0.75 4.32 4.23 2d7gA1 LYS 38 HB2 -0.01 -0.09 -0.01 -0.04 1.87 1.72 2d7gA1 LYS 38 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.72 2d7gA1 LYS 38 HG2 -0.02 0.06 0.15 -0.04 1.46 1.60 2d7gA1 LYS 38 HG3 -0.03 0.03 -0.18 -0.04 1.46 1.24 2d7gA1 LYS 38 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 2d7gA1 LYS 38 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2d7gA1 LYS 38 HE2 -0.02 0.02 0.01 -0.04 2.99 2.97 2d7gA1 LYS 38 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2d7gA1 GLN 39 H 0.02 0.09 0.12 -0.55 8.47 8.14 2d7gA1 GLN 39 HA 0.02 0.24 0.88 -0.75 4.36 4.76 2d7gA1 GLN 39 HB2 0.01 -0.03 0.16 -0.04 2.15 2.25 2d7gA1 GLN 39 HB3 0.01 0.01 0.21 -0.04 2.02 2.21 2d7gA1 GLN 39 HG2 0.01 0.09 -0.03 -0.04 2.40 2.44 2d7gA1 GLN 39 HG3 0.01 -0.07 -0.34 -0.04 2.39 1.94 2d7gA1 GLN 39 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2d7gA1 GLN 39 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2d7gA1 GLN 40 H 0.05 0.35 0.06 -0.55 8.47 8.38 2d7gA1 GLN 40 HA 0.03 0.16 0.87 -0.75 4.36 4.66 2d7gA1 GLN 40 HB2 0.12 0.08 0.01 -0.04 2.15 2.33 2d7gA1 GLN 40 HB3 0.06 0.09 0.05 -0.04 2.02 2.18 2d7gA1 GLN 40 HG2 0.03 0.14 -0.02 -0.04 2.40 2.51 2d7gA1 GLN 40 HG3 0.05 -0.20 -0.24 -0.04 2.39 1.96 2d7gA1 GLN 40 HE21 0.06 0.02 -0.04 -0.04 6.97 6.97 2d7gA1 GLN 40 HE22 0.06 -0.09 -0.04 -0.04 7.69 7.57 2d7gA1 GLU 41 H 0.02 0.16 0.19 -0.55 8.60 8.42 2d7gA1 GLU 41 HA 0.04 0.26 0.83 -0.75 4.29 4.66 2d7gA1 GLU 41 HB2 -0.00 -0.01 0.00 -0.04 2.09 2.04 2d7gA1 GLU 41 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.93 2d7gA1 GLU 41 HG2 0.02 -0.06 -0.13 -0.04 2.34 2.12 2d7gA1 GLU 41 HG3 0.01 0.02 -0.05 -0.04 2.34 2.27 2d7gA1 ARG 42 H -0.03 0.35 0.28 -0.55 8.46 8.51 2d7gA1 ARG 42 HA -0.11 0.06 0.64 -0.75 4.34 4.18 2d7gA1 ARG 42 HB2 -0.22 0.07 -0.21 -0.04 1.90 1.50 2d7gA1 ARG 42 HB3 -0.16 0.04 -0.14 -0.04 1.80 1.50 2d7gA1 ARG 42 HG2 -0.30 0.01 -0.35 -0.04 1.67 1.00 2d7gA1 ARG 42 HG3 -0.29 -0.04 0.04 -0.04 1.67 1.35 2d7gA1 ARG 42 HD2 -0.91 -0.03 -0.12 -0.04 3.22 2.13 2d7gA1 ARG 42 HD3 -0.54 -0.00 -0.06 -0.04 3.22 2.59 2d7gA1 ILE 43 H -0.11 0.15 0.15 -0.55 8.25 7.89 2d7gA1 ILE 43 HA -0.01 0.20 0.86 -0.75 4.18 4.48 2d7gA1 ILE 43 HB 0.08 -0.01 0.12 -0.04 1.89 2.04 2d7gA1 ILE 43 HG12 -0.02 -0.04 0.07 -0.04 1.49 1.46 2d7gA1 ILE 43 HG13 0.04 0.03 0.00 -0.04 1.21 1.24 2d7gA1 ILE 43 HG23 0.14 0.01 -0.05 -0.04 0.93 0.99 2d7gA1 ILE 43 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.67 2d7gA1 GLY 44 H 0.04 0.81 0.45 -0.55 8.43 9.18 2d7gA1 GLY 44 HA2 0.21 0.18 0.89 -0.51 4.01 4.78 2d7gA1 GLY 44 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 2d7gA1 ILE 45 H 0.30 0.20 0.14 -0.55 8.25 8.33 2d7gA1 ILE 45 HA 0.11 0.29 1.05 -0.75 4.18 4.87 2d7gA1 ILE 45 HB 0.20 -0.07 -0.05 -0.04 1.89 1.93 2d7gA1 ILE 45 HG12 -0.01 0.04 -0.25 -0.04 1.49 1.23 2d7gA1 ILE 45 HG13 -0.18 -0.07 -0.42 -0.04 1.21 0.49 2d7gA1 ILE 45 HG23 0.18 0.03 -0.39 -0.04 0.93 0.71 2d7gA1 ILE 45 HD13 -0.16 0.00 -0.20 -0.04 0.88 0.48 2d7gA1 VAL 46 H 0.05 0.77 0.21 -0.55 8.24 8.72 2d7gA1 VAL 46 HA 0.11 0.06 0.53 -0.75 4.13 4.08 2d7gA1 VAL 46 HB -0.01 -0.19 0.13 -0.04 2.12 2.01 2d7gA1 VAL 46 HG13 0.05 0.01 -0.25 -0.04 0.97 0.74 2d7gA1 VAL 46 HG23 0.02 0.05 -0.11 -0.04 0.95 0.88 2d7gA1 VAL 47 H 0.17 0.14 0.25 -0.55 8.24 8.25 2d7gA1 VAL 47 HA 0.51 0.15 0.65 -0.75 4.13 4.69 2d7gA1 VAL 47 HB 0.16 -0.03 0.09 -0.04 2.12 2.30 2d7gA1 VAL 47 HG13 0.13 -0.00 -0.05 -0.04 0.97 1.00 2d7gA1 VAL 47 HG23 0.19 0.03 -0.03 -0.04 0.95 1.10 2d7gA1 SER 48 H 0.13 0.18 0.16 -0.55 8.46 8.39 2d7gA1 SER 48 HA 0.11 0.14 0.51 -0.75 4.49 4.50 2d7gA1 SER 48 HB2 0.08 -0.04 0.05 -0.04 3.95 4.00 2d7gA1 SER 48 HB3 0.11 0.14 -0.07 -0.04 3.93 4.07 2d7gA1 VAL 49 H 0.06 0.23 0.07 -0.55 8.24 8.05 2d7gA1 VAL 49 HA 0.06 0.13 0.74 -0.75 4.13 4.30 2d7gA1 VAL 49 HB 0.03 -0.04 0.14 -0.04 2.12 2.21 2d7gA1 VAL 49 HG13 0.03 0.03 -0.02 -0.04 0.97 0.97 2d7gA1 VAL 49 HG23 0.04 0.02 -0.30 -0.04 0.95 0.67 2d7gA1 SER 50 H 0.04 0.22 0.14 -0.55 8.46 8.32 2d7gA1 SER 50 HA 0.03 0.23 0.95 -0.75 4.49 4.95 2d7gA1 SER 50 HB2 0.02 -0.10 0.20 -0.04 3.95 4.03 2d7gA1 SER 50 HB3 0.03 0.01 -0.04 -0.04 3.93 3.89 2d7gA1 ASP 51 H 0.02 0.10 0.20 -0.55 8.40 8.17 2d7gA1 ASP 51 HA 0.02 0.23 0.81 -0.75 4.63 4.93 2d7gA1 ASP 51 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 2d7gA1 ASP 51 HB3 0.01 -0.00 0.02 -0.04 2.70 2.70 2d7gA1 ALA 52 H 0.02 -0.07 -0.01 -0.55 8.40 7.79 2d7gA1 ALA 52 HA 0.01 0.25 0.84 -0.75 4.34 4.69 2d7gA1 ALA 52 HB3 0.01 -0.01 0.02 -0.04 1.41 1.39 2d7gA1 SER 53 H 0.01 0.29 0.08 -0.55 8.46 8.29 2d7gA1 SER 53 HA 0.01 0.00 0.46 -0.75 4.49 4.21 2d7gA1 SER 53 HB2 0.02 0.17 -0.16 -0.04 3.95 3.93 2d7gA1 SER 53 HB3 0.01 0.10 -0.14 -0.04 3.93 3.85 2d7gA1 GLU 54 H -0.01 0.14 0.09 -0.55 8.60 8.28 2d7gA1 GLU 54 HA -0.01 0.04 0.35 -0.75 4.29 3.92 2d7gA1 GLU 54 HB2 -0.02 0.00 0.11 -0.04 2.09 2.14 2d7gA1 GLU 54 HB3 -0.03 -0.03 0.10 -0.04 1.99 2.00 2d7gA1 GLU 54 HG2 -0.03 0.02 -0.01 -0.04 2.34 2.27 2d7gA1 GLU 54 HG3 -0.02 0.02 -0.25 -0.04 2.34 2.04 2d7gA1 LEU 55 H -0.01 -0.03 -0.40 -0.55 8.37 7.39 2d7gA1 LEU 55 HA -0.01 0.23 0.88 -0.75 4.35 4.69 2d7gA1 LEU 55 HB2 -0.02 -0.07 -0.06 -0.04 1.64 1.44 2d7gA1 LEU 55 HB3 -0.02 0.09 -0.07 -0.04 1.64 1.60 2d7gA1 LEU 55 HG -0.02 0.03 0.00 -0.04 1.64 1.61 2d7gA1 LEU 55 HD13 -0.03 0.01 -0.26 -0.04 0.93 0.61 2d7gA1 LEU 55 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 2d7gA1 PRO 56 HA -0.00 0.07 0.44 -0.51 4.44 4.44 2d7gA1 PRO 56 HB2 -0.01 -0.05 0.08 -0.04 2.28 2.26 2d7gA1 PRO 56 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 2d7gA1 PRO 56 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2d7gA1 PRO 56 HG3 -0.01 0.08 0.08 -0.04 2.03 2.15 2d7gA1 PRO 56 HD2 -0.01 0.10 0.16 -0.04 3.68 3.88 2d7gA1 PRO 56 HD3 -0.01 0.19 0.23 -0.04 3.65 4.02 2d7gA1 LEU 57 H 0.00 0.19 0.18 -0.55 8.37 8.19 2d7gA1 LEU 57 HA 0.00 0.11 0.29 -0.75 4.35 3.99 2d7gA1 LEU 57 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 2d7gA1 LEU 57 HB3 0.01 0.04 0.09 -0.04 1.64 1.73 2d7gA1 LEU 57 HG 0.01 0.02 -0.00 -0.04 1.64 1.63 2d7gA1 LEU 57 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2d7gA1 LEU 57 HD23 0.01 0.03 0.04 -0.04 0.89 0.93 2d7gA1 ASN 58 H -0.00 -0.03 -0.83 -0.55 8.53 7.12 2d7gA1 ASN 58 HA 0.00 0.21 0.71 -0.75 4.76 4.93 2d7gA1 ASN 58 HB2 0.00 0.03 0.09 -0.04 2.88 2.96 2d7gA1 ASN 58 HB3 0.00 -0.04 -0.02 -0.04 2.79 2.69 2d7gA1 ASN 58 HD21 -0.00 -0.01 -0.09 -0.04 7.03 6.89 2d7gA1 ASN 58 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.66 2d7gA1 GLU 59 H -0.01 0.64 -0.16 -0.55 8.60 8.53 2d7gA1 GLU 59 HA -0.01 0.21 0.88 -0.75 4.29 4.61 2d7gA1 GLU 59 HB2 -0.02 0.06 0.00 -0.04 2.09 2.09 2d7gA1 GLU 59 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.05 2d7gA1 GLU 59 HG2 -0.01 0.05 -0.14 -0.04 2.34 2.20 2d7gA1 GLU 59 HG3 -0.01 -0.11 -0.10 -0.04 2.34 2.08 2d7gA1 LEU 60 H -0.01 0.19 -0.29 -0.55 8.37 7.71 2d7gA1 LEU 60 HA -0.07 0.15 0.89 -0.75 4.35 4.57 2d7gA1 LEU 60 HB2 -0.00 0.02 -0.02 -0.04 1.64 1.60 2d7gA1 LEU 60 HB3 -0.04 0.06 -0.17 -0.04 1.64 1.44 2d7gA1 LEU 60 HG -0.01 0.02 -0.27 -0.04 1.64 1.33 2d7gA1 LEU 60 HD13 0.00 -0.02 -0.28 -0.04 0.93 0.60 2d7gA1 LEU 60 HD23 -0.05 0.02 -0.24 -0.04 0.89 0.58 2d7gA1 LYS 61 H -0.08 0.14 0.12 -0.55 8.42 8.05 2d7gA1 LYS 61 HA 0.03 0.04 0.33 -0.75 4.32 3.96 2d7gA1 LYS 61 HB2 0.07 0.01 0.01 -0.04 1.87 1.91 2d7gA1 LYS 61 HB3 0.08 0.01 0.08 -0.04 1.79 1.93 2d7gA1 LYS 61 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 2d7gA1 LYS 61 HG3 -0.07 0.01 0.08 -0.04 1.46 1.44 2d7gA1 LYS 61 HD2 0.03 0.05 -0.12 -0.04 1.69 1.60 2d7gA1 LYS 61 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.62 2d7gA1 LYS 61 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 2d7gA1 LYS 61 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 2d7gA1 ALA 62 H 0.08 0.10 0.17 -0.55 8.40 8.19 2d7gA1 ALA 62 HA 0.12 0.30 1.09 -0.75 4.34 5.10 2d7gA1 ALA 62 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 2d7gA1 VAL 63 H 0.11 0.45 0.19 -0.55 8.24 8.45 2d7gA1 VAL 63 HA 0.02 0.01 0.43 -0.75 4.13 3.84 2d7gA1 VAL 63 HB 0.04 0.01 0.03 -0.04 2.12 2.15 2d7gA1 VAL 63 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.72 2d7gA1 VAL 63 HG23 0.03 0.00 -0.14 -0.04 0.95 0.80 2d7gA1 VAL 64 H -0.01 0.57 0.37 -0.55 8.24 8.63 2d7gA1 VAL 64 HA 0.02 0.20 0.78 -0.75 4.13 4.38 2d7gA1 VAL 64 HB 0.00 -0.08 0.00 -0.04 2.12 2.01 2d7gA1 VAL 64 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2d7gA1 VAL 64 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 2d7gA1 GLU 65 H -0.01 0.22 0.23 -0.55 8.60 8.49 2d7gA1 GLU 65 HA 0.00 0.17 0.55 -0.75 4.29 4.26 2d7gA1 GLU 65 HB2 0.00 0.19 -0.14 -0.04 2.09 2.10 2d7gA1 GLU 65 HB3 -0.00 -0.11 -0.11 -0.04 1.99 1.73 2d7gA1 GLU 65 HG2 -0.00 -0.00 -0.15 -0.04 2.34 2.14 2d7gA1 GLU 65 HG3 -0.00 -0.09 -0.55 -0.04 2.34 1.66 2d7gA1 VAL 66 H -0.00 0.26 0.06 -0.55 8.24 8.01 2d7gA1 VAL 66 HA -0.01 0.16 1.00 -0.75 4.13 4.52 2d7gA1 VAL 66 HB -0.00 0.01 -0.03 -0.04 2.12 2.05 2d7gA1 VAL 66 HG13 -0.00 0.01 0.10 -0.04 0.97 1.04 2d7gA1 VAL 66 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 2d7gA1 LEU 67 H -0.01 0.31 0.07 -0.55 8.37 8.20 2d7gA1 LEU 67 HA -0.01 0.09 0.38 -0.75 4.35 4.06 2d7gA1 LEU 67 HB2 -0.00 -0.02 -0.07 -0.04 1.64 1.51 2d7gA1 LEU 67 HB3 -0.01 0.01 0.09 -0.04 1.64 1.69 2d7gA1 LEU 67 HG 0.00 -0.03 -0.18 -0.04 1.64 1.39 2d7gA1 LEU 67 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.77 2d7gA1 LEU 67 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 2d7gA1 ASP 68 H -0.02 0.18 -0.49 -0.55 8.40 7.53 2d7gA1 ASP 68 HA -0.03 0.18 0.91 -0.75 4.63 4.94 2d7gA1 ASP 68 HB2 -0.04 -0.11 -0.00 -0.04 2.71 2.52 2d7gA1 ASP 68 HB3 -0.05 0.15 -0.14 -0.04 2.70 2.63 2d7gA1 SER 69 H -0.03 0.16 0.13 -0.55 8.46 8.17 2d7gA1 SER 69 HA -0.02 0.12 0.50 -0.75 4.49 4.33 2d7gA1 SER 69 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 2d7gA1 SER 69 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 2d7gA1 GLU 70 H -0.04 0.16 0.01 -0.55 8.60 8.19 2d7gA1 GLU 70 HA -0.05 0.15 0.56 -0.75 4.29 4.20 2d7gA1 GLU 70 HB2 -0.04 0.04 0.02 -0.04 2.09 2.07 2d7gA1 GLU 70 HB3 -0.03 0.05 -0.16 -0.04 1.99 1.81 2d7gA1 GLU 70 HG2 -0.03 -0.11 -0.06 -0.04 2.34 2.10 2d7gA1 GLU 70 HG3 -0.03 0.10 -0.19 -0.04 2.34 2.17 2d7gA1 PRO 71 HA -0.09 0.05 0.17 -0.51 4.44 4.06 2d7gA1 PRO 71 HB2 -0.06 0.04 0.08 -0.04 2.28 2.29 2d7gA1 PRO 71 HB3 -0.18 0.06 0.05 -0.04 2.02 1.92 2d7gA1 PRO 71 HG2 -0.14 0.04 -0.03 -0.04 2.03 1.86 2d7gA1 PRO 71 HG3 -0.21 0.06 -0.27 -0.04 2.03 1.57 2d7gA1 PRO 71 HD2 -0.06 0.10 0.09 -0.04 3.68 3.77 2d7gA1 PRO 71 HD3 -0.08 0.11 0.07 -0.04 3.65 3.71 2d7gA1 VAL 72 H -0.07 0.25 0.19 -0.55 8.24 8.06 2d7gA1 VAL 72 HA -0.12 0.13 0.54 -0.75 4.13 3.93 2d7gA1 VAL 72 HB -0.15 -0.01 0.13 -0.04 2.12 2.05 2d7gA1 VAL 72 HG13 -0.43 0.02 -0.04 -0.04 0.97 0.48 2d7gA1 VAL 72 HG23 -0.26 -0.00 0.10 -0.04 0.95 0.74 2d7gA1 PHE 73 H 0.08 0.06 -0.47 -0.55 8.34 7.45 2d7gA1 PHE 73 HA 0.07 0.18 0.89 -0.75 4.62 5.00 2d7gA1 PHE 73 HB2 0.06 0.01 0.03 -0.04 3.15 3.22 2d7gA1 PHE 73 HB3 0.31 -0.06 -0.05 -0.04 3.06 3.22 2d7gA1 PHE 73 HD2 0.06 0.03 -0.03 -0.04 7.28 7.30 2d7gA1 PHE 73 HE2 0.03 0.01 -0.13 -0.04 7.38 7.24 2d7gA1 PHE 73 HZ -0.06 0.13 -0.08 -0.04 7.32 7.27 2d7gA1 THR 74 H 0.21 0.13 0.12 -0.55 8.28 8.19 2d7gA1 THR 74 HA 0.11 0.20 0.44 -0.75 4.39 4.39 2d7gA1 THR 74 HB 0.14 -0.28 0.16 -0.04 4.32 4.30 2d7gA1 THR 74 HG23 0.10 -0.07 0.09 -0.04 1.22 1.30 2d7gA1 HIS 75 H 0.20 0.21 0.18 -0.55 8.41 8.46 2d7gA1 HIS 75 HA 0.14 0.14 0.38 -0.75 4.63 4.53 2d7gA1 HIS 75 HB2 0.05 0.07 0.16 -0.04 3.26 3.49 2d7gA1 HIS 75 HB3 0.06 -0.04 0.10 -0.04 3.20 3.28 2d7gA1 HIS 75 HD2 0.04 -0.01 -0.08 -0.04 6.97 6.88 2d7gA1 HIS 75 HE1 0.07 0.02 0.03 -0.04 7.75 7.83 2d7gA1 SER 76 H 0.14 0.00 -0.33 -0.55 8.46 7.72 2d7gA1 SER 76 HA -0.01 0.15 0.47 -0.75 4.49 4.34 2d7gA1 SER 76 HB2 0.07 -0.09 0.09 -0.04 3.95 3.98 2d7gA1 SER 76 HB3 0.03 0.08 -0.01 -0.04 3.93 3.99 2d7gA1 VAL 77 H 0.13 0.04 -0.04 -0.55 8.24 7.81 2d7gA1 VAL 77 HA 0.11 0.07 0.35 -0.75 4.13 3.90 2d7gA1 VAL 77 HB 0.28 -0.07 0.15 -0.04 2.12 2.44 2d7gA1 VAL 77 HG13 0.28 0.03 -0.09 -0.04 0.97 1.15 2d7gA1 VAL 77 HG23 0.12 0.02 0.11 -0.04 0.95 1.16 2d7gA1 TRP 78 H 0.34 0.70 -0.31 -0.55 7.97 8.15 2d7gA1 TRP 78 HA -0.15 -0.01 0.32 -0.75 4.62 4.03 2d7gA1 TRP 78 HB2 0.05 0.04 -0.07 -0.04 3.23 3.20 2d7gA1 TRP 78 HB3 -0.04 0.03 0.04 -0.04 3.23 3.22 2d7gA1 TRP 78 HD1 -0.05 0.00 -0.07 -0.04 7.22 7.07 2d7gA1 TRP 78 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.11 2d7gA1 TRP 78 HE3 -0.68 -0.04 -0.03 -0.04 7.59 6.79 2d7gA1 TRP 78 HZ2 -0.03 0.12 0.03 -0.04 7.44 7.52 2d7gA1 TRP 78 HZ3 -0.63 -0.01 -0.09 -0.04 7.13 6.36 2d7gA1 TRP 78 HH2 -0.10 -0.02 -0.13 -0.04 7.19 6.90 2d7gA1 ARG 79 H 0.09 0.42 -0.13 -0.55 8.46 8.29 2d7gA1 ARG 79 HA -0.14 -0.03 0.34 -0.75 4.34 3.75 2d7gA1 ARG 79 HB2 -0.16 0.08 0.21 -0.04 1.90 1.99 2d7gA1 ARG 79 HB3 -0.09 0.10 0.18 -0.04 1.80 1.95 2d7gA1 ARG 79 HG2 -0.06 -0.03 -0.08 -0.04 1.67 1.46 2d7gA1 ARG 79 HG3 -0.06 -0.03 0.07 -0.04 1.67 1.61 2d7gA1 ARG 79 HD2 -0.09 -0.01 -0.03 -0.04 3.22 3.05 2d7gA1 ARG 79 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.08 2d7gA1 LEU 80 H -0.01 0.54 -0.48 -0.55 8.37 7.87 2d7gA1 LEU 80 HA 0.08 -0.01 0.46 -0.75 4.35 4.13 2d7gA1 LEU 80 HB2 0.03 0.10 0.04 -0.04 1.64 1.77 2d7gA1 LEU 80 HB3 0.08 0.04 0.15 -0.04 1.64 1.87 2d7gA1 LEU 80 HG -0.03 -0.02 -0.01 -0.04 1.64 1.54 2d7gA1 LEU 80 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.89 2d7gA1 LEU 80 HD23 0.32 -0.02 -0.06 -0.04 0.89 1.09 2d7gA1 LEU 81 H -0.03 0.87 0.20 -0.55 8.37 8.87 2d7gA1 LEU 81 HA 0.02 -0.03 0.36 -0.75 4.35 3.94 2d7gA1 LEU 81 HB2 -0.36 0.08 0.15 -0.04 1.64 1.47 2d7gA1 LEU 81 HB3 -0.24 -0.07 -0.08 -0.04 1.64 1.22 2d7gA1 LEU 81 HG 0.03 0.10 0.06 -0.04 1.64 1.79 2d7gA1 LEU 81 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2d7gA1 LEU 81 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 2d7gA1 LEU 82 H -0.46 0.62 -0.15 -0.55 8.37 7.83 2d7gA1 LEU 82 HA -0.33 -0.05 0.37 -0.75 4.35 3.59 2d7gA1 LEU 82 HB2 -0.50 0.17 0.06 -0.04 1.64 1.34 2d7gA1 LEU 82 HB3 -0.21 0.01 -0.06 -0.04 1.64 1.33 2d7gA1 LEU 82 HG -0.44 0.01 -0.02 -0.04 1.64 1.16 2d7gA1 LEU 82 HD13 -0.20 -0.02 0.01 -0.04 0.93 0.68 2d7gA1 LEU 82 HD23 -1.40 -0.00 -0.03 -0.04 0.89 -0.59 2d7gA1 TRP 83 H 0.08 0.46 -0.18 -0.55 7.97 7.78 2d7gA1 TRP 83 HA -0.10 -0.04 0.42 -0.75 4.62 4.14 2d7gA1 TRP 83 HB2 -0.11 0.01 0.19 -0.04 3.23 3.29 2d7gA1 TRP 83 HB3 -0.08 0.25 0.33 -0.04 3.23 3.68 2d7gA1 TRP 83 HD1 -0.13 -0.01 0.03 -0.04 7.22 7.07 2d7gA1 TRP 83 HE1 -0.51 0.00 -0.02 -0.04 10.20 9.63 2d7gA1 TRP 83 HE3 0.02 0.07 0.05 -0.04 7.59 7.69 2d7gA1 TRP 83 HZ2 -0.78 0.00 -0.04 -0.04 7.44 6.58 2d7gA1 TRP 83 HZ3 0.18 -0.01 -0.03 -0.04 7.13 7.23 2d7gA1 TRP 83 HH2 0.17 0.00 -0.03 -0.04 7.19 7.29 2d7gA1 ALA 84 H 0.28 0.72 0.03 -0.55 8.40 8.88 2d7gA1 ALA 84 HA -0.88 -0.05 0.31 -0.75 4.34 2.97 2d7gA1 ALA 84 HB3 0.15 0.02 0.06 -0.04 1.41 1.60 2d7gA1 ALA 85 H -0.10 0.76 -0.09 -0.55 8.40 8.43 2d7gA1 ALA 85 HA 0.02 -0.08 0.30 -0.75 4.34 3.83 2d7gA1 ALA 85 HB3 -0.08 0.03 0.05 -0.04 1.41 1.36 2d7gA1 ASP 86 H -0.22 0.63 -0.11 -0.55 8.40 8.15 2d7gA1 ASP 86 HA -0.25 -0.03 0.48 -0.75 4.63 4.08 2d7gA1 ASP 86 HB2 -0.15 -0.07 0.13 -0.04 2.71 2.58 2d7gA1 ASP 86 HB3 -0.22 0.13 0.32 -0.04 2.70 2.89 2d7gA1 TYR 87 H -0.58 0.80 0.15 -0.55 8.29 8.12 2d7gA1 TYR 87 HA -0.44 -0.01 0.40 -0.75 4.56 3.76 2d7gA1 TYR 87 HB2 -1.24 -0.06 0.07 -0.04 3.06 1.79 2d7gA1 TYR 87 HB3 -1.77 0.03 0.04 -0.04 2.98 1.23 2d7gA1 TYR 87 HD2 -1.17 -0.00 -0.02 -0.04 7.15 5.91 2d7gA1 TYR 87 HE2 -0.07 -0.02 -0.02 -0.04 6.85 6.70 2d7gA1 TYR 88 H -0.43 0.67 -0.12 -0.55 8.29 7.86 2d7gA1 TYR 88 HA -0.38 0.12 0.74 -0.75 4.56 4.29 2d7gA1 TYR 88 HB2 -0.31 0.08 -0.02 -0.04 3.06 2.77 2d7gA1 TYR 88 HB3 -0.38 -0.05 0.10 -0.04 2.98 2.61 2d7gA1 TYR 88 HD2 -0.26 0.06 0.01 -0.04 7.15 6.92 2d7gA1 TYR 88 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.71 2d7gA1 HIS 89 H -0.37 0.36 -0.42 -0.55 8.41 7.43 2d7gA1 HIS 89 HA -0.16 0.07 0.39 -0.75 4.63 4.17 2d7gA1 HIS 89 HB2 -0.21 0.11 -0.14 -0.04 3.26 2.97 2d7gA1 HIS 89 HB3 -0.12 -0.09 0.19 -0.04 3.20 3.14 2d7gA1 HIS 89 HD2 -0.08 -0.03 0.01 -0.04 6.97 6.82 2d7gA1 HIS 89 HE1 -0.16 -0.05 0.02 -0.04 7.75 7.52 2d7gA1 HIS 90 H -0.09 0.73 0.18 -0.55 8.41 8.69 2d7gA1 HIS 90 HA 0.02 0.21 0.90 -0.75 4.63 5.00 2d7gA1 HIS 90 HB2 -0.01 -0.08 -0.04 -0.04 3.26 3.09 2d7gA1 HIS 90 HB3 0.01 -0.06 -0.04 -0.04 3.20 3.07 2d7gA1 HIS 90 HD2 -0.00 -0.07 -0.19 -0.04 6.97 6.67 2d7gA1 HIS 90 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.62 2d7gA1 PRO 91 HA 0.04 0.10 0.48 -0.51 4.44 4.55 2d7gA1 PRO 91 HB2 0.05 -0.21 0.16 -0.04 2.28 2.24 2d7gA1 PRO 91 HB3 0.06 0.05 0.12 -0.04 2.02 2.21 2d7gA1 PRO 91 HG2 0.06 0.05 0.10 -0.04 2.03 2.21 2d7gA1 PRO 91 HG3 0.06 0.14 0.09 -0.04 2.03 2.27 2d7gA1 PRO 91 HD2 0.10 0.05 0.20 -0.04 3.68 3.98 2d7gA1 PRO 91 HD3 0.14 0.30 0.22 -0.04 3.65 4.27 2d7gA1 ILE 92 H 0.01 0.21 0.23 -0.55 8.25 8.15 2d7gA1 ILE 92 HA -0.04 0.13 0.35 -0.75 4.18 3.86 2d7gA1 ILE 92 HB -0.02 0.06 0.17 -0.04 1.89 2.06 2d7gA1 ILE 92 HG12 -0.14 0.10 0.05 -0.04 1.49 1.47 2d7gA1 ILE 92 HG13 -0.11 0.00 0.01 -0.04 1.21 1.08 2d7gA1 ILE 92 HG23 0.06 -0.04 -0.12 -0.04 0.93 0.78 2d7gA1 ILE 92 HD13 -0.22 -0.02 -0.03 -0.04 0.88 0.57 2d7gA1 GLY 93 H 0.08 0.09 -0.21 -0.55 8.43 7.84 2d7gA1 GLY 93 HA2 0.21 0.06 0.38 -0.51 4.01 4.15 2d7gA1 GLY 93 HA3 0.13 0.08 0.24 -0.51 4.01 3.94 2d7gA1 ASP 94 H 0.04 0.05 -0.29 -0.55 8.40 7.65 2d7gA1 ASP 94 HA -0.14 0.02 0.35 -0.75 4.63 4.12 2d7gA1 ASP 94 HB2 0.01 -0.06 0.12 -0.04 2.71 2.74 2d7gA1 ASP 94 HB3 0.04 0.23 0.15 -0.04 2.70 3.07 2d7gA1 VAL 95 H 0.03 0.56 -0.20 -0.55 8.24 8.08 2d7gA1 VAL 95 HA 0.06 0.04 0.35 -0.75 4.13 3.83 2d7gA1 VAL 95 HB -0.02 0.05 0.05 -0.04 2.12 2.16 2d7gA1 VAL 95 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.78 2d7gA1 VAL 95 HG23 0.05 0.03 -0.13 -0.04 0.95 0.86 2d7gA1 LEU 96 H 0.01 0.63 -0.06 -0.55 8.37 8.40 2d7gA1 LEU 96 HA -0.04 -0.00 0.32 -0.75 4.35 3.88 2d7gA1 LEU 96 HB2 0.07 0.04 0.13 -0.04 1.64 1.84 2d7gA1 LEU 96 HB3 -0.08 -0.04 -0.08 -0.04 1.64 1.40 2d7gA1 LEU 96 HG -0.13 0.20 0.04 -0.04 1.64 1.71 2d7gA1 LEU 96 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.82 2d7gA1 LEU 96 HD23 -0.57 -0.02 -0.07 -0.04 0.89 0.19 2d7gA1 PHE 97 H 0.25 0.61 -0.06 -0.55 8.34 8.58 2d7gA1 PHE 97 HA 0.11 0.04 0.51 -0.75 4.62 4.52 2d7gA1 PHE 97 HB2 -0.11 0.13 0.11 -0.04 3.15 3.24 2d7gA1 PHE 97 HB3 -0.05 -0.01 -0.00 -0.04 3.06 2.96 2d7gA1 PHE 97 HD2 0.01 0.07 0.04 -0.04 7.28 7.36 2d7gA1 PHE 97 HE2 0.02 -0.10 -0.07 -0.04 7.38 7.20 2d7gA1 PHE 97 HZ 0.01 -0.11 -0.47 -0.04 7.32 6.71 2d7gA1 HIS 98 H 0.09 0.48 -0.16 -0.55 8.41 8.28 2d7gA1 HIS 98 HA 0.08 0.03 0.50 -0.75 4.63 4.49 2d7gA1 HIS 98 HB2 0.04 0.15 0.16 -0.04 3.26 3.57 2d7gA1 HIS 98 HB3 0.02 -0.06 -0.01 -0.04 3.20 3.11 2d7gA1 HIS 98 HD2 0.05 -0.00 -0.00 -0.04 6.97 6.98 2d7gA1 HIS 98 HE1 -0.01 -0.03 0.00 -0.04 7.75 7.66 2d7gA1 ALA 99 H 0.16 0.55 -0.18 -0.55 8.40 8.38 2d7gA1 ALA 99 HA 0.11 0.01 0.46 -0.75 4.34 4.17 2d7gA1 ALA 99 HB3 0.15 -0.01 0.08 -0.04 1.41 1.59 2d7gA1 LEU 100 H 0.14 0.30 -0.44 -0.55 8.37 7.83 2d7gA1 LEU 100 HA 0.00 -0.02 0.39 -0.75 4.35 3.97 2d7gA1 LEU 100 HB2 0.01 0.14 0.17 -0.04 1.64 1.92 2d7gA1 LEU 100 HB3 0.02 0.14 0.15 -0.04 1.64 1.91 2d7gA1 LEU 100 HG -0.11 -0.04 -0.12 -0.04 1.64 1.33 2d7gA1 LEU 100 HD13 -0.41 -0.02 -0.03 -0.04 0.93 0.42 2d7gA1 LEU 100 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.63 2d7gA1 PRO 101 HA 0.01 -0.01 0.37 -0.51 4.44 4.30 2d7gA1 PRO 101 HB2 0.05 0.08 0.01 -0.04 2.28 2.38 2d7gA1 PRO 101 HB3 0.04 -0.02 0.08 -0.04 2.02 2.08 2d7gA1 PRO 101 HG2 0.11 0.04 0.10 -0.04 2.03 2.23 2d7gA1 PRO 101 HG3 0.07 -0.04 0.09 -0.04 2.03 2.11 2d7gA1 PRO 101 HD2 0.11 0.32 -0.14 -0.04 3.68 3.93 2d7gA1 PRO 101 HD3 0.09 0.21 0.20 -0.04 3.65 4.11 2d7gA1 ILE 102 H 0.05 0.22 -0.60 -0.55 8.25 7.36 2d7gA1 ILE 102 HA 0.02 0.07 0.45 -0.75 4.18 3.97 2d7gA1 ILE 102 HB 0.06 0.17 0.14 -0.04 1.89 2.21 2d7gA1 ILE 102 HG12 0.03 -0.04 0.01 -0.04 1.49 1.45 2d7gA1 ILE 102 HG13 0.02 -0.02 0.01 -0.04 1.21 1.17 2d7gA1 ILE 102 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.72 2d7gA1 ILE 102 HD13 0.04 0.05 -0.01 -0.04 0.88 0.91 2d7gA1 LEU 103 H 0.04 0.52 0.10 -0.55 8.37 8.48 2d7gA1 LEU 103 HA 0.03 -0.03 0.37 -0.75 4.35 3.96 2d7gA1 LEU 103 HB2 -0.05 0.09 0.16 -0.04 1.64 1.80 2d7gA1 LEU 103 HB3 0.00 -0.09 0.10 -0.04 1.64 1.60 2d7gA1 LEU 103 HG 0.12 0.46 0.16 -0.04 1.64 2.33 2d7gA1 LEU 103 HD13 0.25 -0.05 -0.01 -0.04 0.93 1.07 2d7gA1 LEU 103 HD23 0.10 -0.04 0.04 -0.04 0.89 0.94 2d7gA1 LEU 104 H -0.02 0.33 -0.38 -0.55 8.37 7.75 2d7gA1 LEU 104 HA -0.03 0.10 0.72 -0.75 4.35 4.38 2d7gA1 LEU 104 HB2 -0.03 0.02 0.04 -0.04 1.64 1.62 2d7gA1 LEU 104 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.48 2d7gA1 LEU 104 HG -0.11 0.07 -0.03 -0.04 1.64 1.52 2d7gA1 LEU 104 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.71 2d7gA1 LEU 104 HD23 -0.11 0.00 -0.02 -0.04 0.89 0.73 2d7gA1 ARG 105 H -0.01 0.47 -0.02 -0.55 8.46 8.35 2d7gA1 ARG 105 HA -0.01 0.05 0.36 -0.75 4.34 3.99 2d7gA1 ARG 105 HB2 0.00 -0.04 0.13 -0.04 1.90 1.94 2d7gA1 ARG 105 HB3 0.00 0.14 0.17 -0.04 1.80 2.07 2d7gA1 ARG 105 HG2 0.00 -0.01 0.06 -0.04 1.67 1.68 2d7gA1 ARG 105 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.65 2d7gA1 ARG 105 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 2d7gA1 ARG 105 HD3 0.00 -0.05 0.02 -0.04 3.22 3.16