============================================================================= 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. TRP 30 1.040 -7.256 21.521 54.086 -99.200 -91.000 TRP6 30 1.020 -6.884 22.180 51.837 -99.200 -91.000 TYR 32 0.840 -11.743 26.573 59.563 -99.200 -91.000 TRP 52 1.040 -26.257 37.112 58.609 -99.200 -91.000 TRP6 52 1.020 -24.286 37.803 57.455 -99.200 -91.000 TYR 71 0.840 -15.645 38.327 67.119 -99.200 -91.000 PHE 80 1.000 -15.713 36.173 62.228 -99.200 -91.000 PHE 82 1.000 -13.146 29.528 61.871 -99.200 -91.000 HIS 83 0.900 -15.855 25.893 68.461 -99.200 -91.000 PHE 97 1.000 -9.580 22.317 58.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0gA1 MET 1 HA 0.01 -0.07 0.23 -0.75 4.52 3.93 1x0gA1 MET 1 HB2 0.01 0.04 0.01 -0.04 2.15 2.16 1x0gA1 MET 1 HB3 0.01 0.03 -0.14 -0.04 2.03 1.89 1x0gA1 MET 1 HG2 0.00 -0.12 0.10 -0.04 2.63 2.58 1x0gA1 MET 1 HG3 0.00 0.02 0.02 -0.04 2.56 2.56 1x0gA1 MET 1 HE3 -0.00 -0.02 -0.25 -0.04 2.10 1.79 1x0gA1 VAL 2 H 0.01 0.34 0.16 -0.55 8.24 8.20 1x0gA1 VAL 2 HA 0.01 0.29 1.00 -0.75 4.13 4.67 1x0gA1 VAL 2 HB 0.02 -0.03 -0.05 -0.04 2.12 2.02 1x0gA1 VAL 2 HG13 0.01 -0.02 -0.32 -0.04 0.97 0.60 1x0gA1 VAL 2 HG23 0.02 -0.04 -0.20 -0.04 0.95 0.69 1x0gA1 GLU 3 H 0.01 0.81 0.36 -0.55 8.60 9.24 1x0gA1 GLU 3 HA 0.00 0.21 1.00 -0.75 4.29 4.75 1x0gA1 GLU 3 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1x0gA1 GLU 3 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.90 1x0gA1 GLU 3 HG2 0.00 0.00 0.02 -0.04 2.34 2.33 1x0gA1 GLU 3 HG3 0.01 0.04 -0.35 -0.04 2.34 2.00 1x0gA1 LEU 4 H -0.02 0.29 0.19 -0.55 8.37 8.28 1x0gA1 LEU 4 HA -0.05 0.22 1.00 -0.75 4.35 4.77 1x0gA1 LEU 4 HB2 -0.09 0.06 0.06 -0.04 1.64 1.62 1x0gA1 LEU 4 HB3 -0.11 -0.04 0.02 -0.04 1.64 1.47 1x0gA1 LEU 4 HG -0.06 -0.03 -0.44 -0.04 1.64 1.07 1x0gA1 LEU 4 HD13 -0.16 0.02 -0.14 -0.04 0.93 0.61 1x0gA1 LEU 4 HD23 -0.13 -0.01 -0.10 -0.04 0.89 0.61 1x0gA1 THR 5 H -0.03 0.59 0.34 -0.55 8.28 8.63 1x0gA1 THR 5 HA -0.02 0.19 0.66 -0.75 4.39 4.46 1x0gA1 THR 5 HB -0.02 0.03 0.17 -0.04 4.32 4.47 1x0gA1 THR 5 HG23 -0.01 0.09 -0.00 -0.04 1.22 1.26 1x0gA1 PRO 6 HA -0.03 0.12 0.42 -0.51 4.44 4.43 1x0gA1 PRO 6 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 1x0gA1 PRO 6 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1x0gA1 PRO 6 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1x0gA1 PRO 6 HG3 -0.01 0.08 0.12 -0.04 2.03 2.18 1x0gA1 PRO 6 HD2 -0.02 0.06 0.26 -0.04 3.68 3.94 1x0gA1 PRO 6 HD3 -0.02 0.24 0.27 -0.04 3.65 4.10 1x0gA1 ALA 7 H -0.02 0.03 -0.43 -0.55 8.40 7.43 1x0gA1 ALA 7 HA -0.01 0.11 0.36 -0.75 4.34 4.05 1x0gA1 ALA 7 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1x0gA1 ALA 8 H -0.02 0.16 -0.02 -0.55 8.40 7.98 1x0gA1 ALA 8 HA 0.02 0.01 0.37 -0.75 4.34 3.98 1x0gA1 ALA 8 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.37 1x0gA1 ILE 9 H -0.14 0.39 -0.13 -0.55 8.25 7.81 1x0gA1 ILE 9 HA -0.58 0.04 0.31 -0.75 4.18 3.20 1x0gA1 ILE 9 HB -0.10 0.16 -0.05 -0.04 1.89 1.87 1x0gA1 ILE 9 HG12 -0.12 0.12 -0.09 -0.04 1.49 1.36 1x0gA1 ILE 9 HG13 -0.07 -0.06 -0.02 -0.04 1.21 1.02 1x0gA1 ILE 9 HG23 -0.16 -0.01 -0.07 -0.04 0.93 0.66 1x0gA1 ILE 9 HD13 -0.21 0.02 -0.02 -0.04 0.88 0.63 1x0gA1 GLN 10 H -0.10 0.33 -0.61 -0.55 8.47 7.55 1x0gA1 GLN 10 HA -0.02 0.11 0.59 -0.75 4.36 4.28 1x0gA1 GLN 10 HB2 -0.03 0.11 0.06 -0.04 2.15 2.24 1x0gA1 GLN 10 HB3 -0.04 0.01 0.03 -0.04 2.02 1.99 1x0gA1 GLN 10 HG2 0.00 0.02 0.11 -0.04 2.40 2.49 1x0gA1 GLN 10 HG3 0.01 -0.02 0.00 -0.04 2.39 2.35 1x0gA1 GLN 10 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1x0gA1 GLN 10 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 1x0gA1 GLU 11 H -0.16 0.35 0.13 -0.55 8.60 8.39 1x0gA1 GLU 11 HA -0.26 0.10 0.68 -0.75 4.29 4.05 1x0gA1 GLU 11 HB2 -0.95 -0.07 0.07 -0.04 2.09 1.10 1x0gA1 GLU 11 HB3 -0.61 0.05 0.07 -0.04 1.99 1.46 1x0gA1 GLU 11 HG2 -1.87 -0.10 -0.13 -0.04 2.34 0.21 1x0gA1 GLU 11 HG3 -0.43 0.04 -0.29 -0.04 2.34 1.62 1x0gA1 LEU 12 H -0.16 0.32 -0.64 -0.55 8.37 7.33 1x0gA1 LEU 12 HA -0.01 0.05 0.44 -0.75 4.35 4.07 1x0gA1 LEU 12 HB2 -0.64 0.05 0.02 -0.04 1.64 1.04 1x0gA1 LEU 12 HB3 -0.69 -0.04 0.02 -0.04 1.64 0.89 1x0gA1 LEU 12 HG -0.02 0.05 -0.21 -0.04 1.64 1.42 1x0gA1 LEU 12 HD13 -0.60 -0.03 -0.18 -0.04 0.93 0.08 1x0gA1 LEU 12 HD23 -0.03 -0.00 -0.18 -0.04 0.89 0.63 1x0gA1 GLU 13 H 0.01 0.25 -0.31 -0.55 8.60 8.01 1x0gA1 GLU 13 HA 0.16 -0.13 0.77 -0.75 4.29 4.34 1x0gA1 GLU 13 HB2 0.07 0.06 0.20 -0.04 2.09 2.38 1x0gA1 GLU 13 HB3 0.10 -0.06 0.10 -0.04 1.99 2.09 1x0gA1 GLU 13 HG2 0.30 -0.02 -0.00 -0.04 2.34 2.57 1x0gA1 GLU 13 HG3 0.30 0.04 -0.30 -0.04 2.34 2.34 1x0gA1 ARG 14 H 0.07 0.01 -0.03 -0.55 8.46 7.96 1x0gA1 ARG 14 HA 0.02 0.06 0.32 -0.75 4.34 3.98 1x0gA1 ARG 14 HB2 -0.02 0.65 -0.34 -0.04 1.90 2.15 1x0gA1 ARG 14 HB3 0.06 -0.19 -0.76 -0.04 1.80 0.87 1x0gA1 ARG 14 HG2 0.09 -0.07 -0.16 -0.04 1.67 1.49 1x0gA1 ARG 14 HG3 0.07 -0.12 -0.12 -0.04 1.67 1.46 1x0gA1 ARG 14 HD2 -0.06 0.12 -0.01 -0.04 3.22 3.23 1x0gA1 ARG 14 HD3 0.07 -0.10 -0.09 -0.04 3.22 3.06 1x0gA1 LEU 15 H 0.13 0.35 0.32 -0.55 8.37 8.62 1x0gA1 LEU 15 HA 0.07 0.14 0.62 -0.75 4.35 4.43 1x0gA1 LEU 15 HB2 0.10 -0.02 0.30 -0.04 1.64 1.98 1x0gA1 LEU 15 HB3 0.05 -0.01 0.34 -0.04 1.64 1.97 1x0gA1 LEU 15 HG 0.19 0.05 -3.78 -0.04 1.64 -1.94 1x0gA1 LEU 15 HD13 0.12 0.04 -0.16 -0.04 0.93 0.89 1x0gA1 LEU 15 HD23 0.03 -0.00 0.14 -0.04 0.89 1.01 1x0gA1 GLN 16 H 0.04 0.57 -0.99 -0.55 8.47 7.55 1x0gA1 GLN 16 HA 0.02 0.07 0.09 -0.75 4.36 3.80 1x0gA1 GLN 16 HB2 0.02 0.14 -0.31 -0.04 2.15 1.96 1x0gA1 GLN 16 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.94 1x0gA1 GLN 16 HG2 0.03 -0.00 -0.06 -0.04 2.40 2.32 1x0gA1 GLN 16 HG3 0.04 0.08 -0.10 -0.04 2.39 2.36 1x0gA1 GLN 16 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.88 1x0gA1 GLN 16 HE22 0.02 0.00 -0.10 -0.04 7.69 7.57 1x0gA1 ILE 27 HA 0.07 -0.01 0.35 -0.75 4.18 3.84 1x0gA1 ILE 27 HB -0.04 0.13 -0.04 -0.04 1.89 1.90 1x0gA1 ILE 27 HG12 -0.07 0.03 -0.02 -0.04 1.49 1.39 1x0gA1 ILE 27 HG13 -0.07 -0.14 0.06 -0.04 1.21 1.02 1x0gA1 ILE 27 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.65 1x0gA1 ILE 27 HD13 -0.26 0.01 0.07 -0.04 0.88 0.65 1x0gA1 LEU 28 H 0.26 0.71 0.33 -0.55 8.37 9.12 1x0gA1 LEU 28 HA 0.18 0.27 1.08 -0.75 4.35 5.13 1x0gA1 LEU 28 HB2 0.27 0.03 -0.10 -0.04 1.64 1.80 1x0gA1 LEU 28 HB3 0.14 -0.03 0.03 -0.04 1.64 1.74 1x0gA1 LEU 28 HG -0.00 -0.03 -0.40 -0.04 1.64 1.17 1x0gA1 LEU 28 HD13 -0.06 0.08 -0.17 -0.04 0.93 0.74 1x0gA1 LEU 28 HD23 -0.17 -0.02 -0.19 -0.04 0.89 0.47 1x0gA1 ARG 29 H 0.04 0.63 0.28 -0.55 8.46 8.86 1x0gA1 ARG 29 HA 0.03 0.28 1.11 -0.75 4.34 5.01 1x0gA1 ARG 29 HB2 0.03 -0.01 -0.23 -0.04 1.90 1.65 1x0gA1 ARG 29 HB3 0.03 -0.03 0.08 -0.04 1.80 1.83 1x0gA1 ARG 29 HG2 0.01 -0.07 -0.22 -0.04 1.67 1.35 1x0gA1 ARG 29 HG3 0.02 0.25 -0.04 -0.04 1.67 1.86 1x0gA1 ARG 29 HD2 0.02 0.02 -0.10 -0.04 3.22 3.12 1x0gA1 ARG 29 HD3 0.01 0.00 -0.08 -0.04 3.22 3.11 1x0gA1 ILE 30 H 0.02 0.53 0.28 -0.55 8.25 8.54 1x0gA1 ILE 30 HA 0.03 0.29 1.02 -0.75 4.18 4.77 1x0gA1 ILE 30 HB 0.03 -0.02 0.09 -0.04 1.89 1.95 1x0gA1 ILE 30 HG12 0.05 0.02 -0.07 -0.04 1.49 1.45 1x0gA1 ILE 30 HG13 0.01 -0.07 -0.30 -0.04 1.21 0.81 1x0gA1 ILE 30 HG23 0.09 -0.00 -0.08 -0.04 0.93 0.90 1x0gA1 ILE 30 HD13 0.02 0.00 -0.17 -0.04 0.88 0.69 1x0gA1 GLN 31 H 0.03 0.58 0.34 -0.55 8.47 8.87 1x0gA1 GLN 31 HA -0.04 0.03 0.38 -0.75 4.36 3.97 1x0gA1 GLN 31 HB2 -0.04 -0.08 0.20 -0.04 2.15 2.19 1x0gA1 GLN 31 HB3 -0.01 0.02 -0.09 -0.04 2.02 1.89 1x0gA1 GLN 31 HG2 0.01 0.02 -0.10 -0.04 2.40 2.29 1x0gA1 GLN 31 HG3 -0.01 0.14 -0.13 -0.04 2.39 2.34 1x0gA1 GLN 31 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.86 1x0gA1 GLN 31 HE22 0.01 0.08 -0.08 -0.04 7.69 7.66 1x0gA1 VAL 32 H -0.12 0.16 0.17 -0.55 8.24 7.90 1x0gA1 VAL 32 HA -0.04 0.30 1.09 -0.75 4.13 4.73 1x0gA1 VAL 32 HB -0.15 0.02 -0.10 -0.04 2.12 1.86 1x0gA1 VAL 32 HG13 -0.25 -0.01 -0.29 -0.04 0.97 0.37 1x0gA1 VAL 32 HG23 -0.77 -0.02 -0.13 -0.04 0.95 -0.01 1x0gA1 GLN 33 H 0.10 0.72 0.32 -0.55 8.47 9.07 1x0gA1 GLN 33 HA 0.25 0.16 0.63 -0.75 4.36 4.64 1x0gA1 GLN 33 HB2 0.08 0.01 0.16 -0.04 2.15 2.36 1x0gA1 GLN 33 HB3 0.06 -0.03 -0.18 -0.04 2.02 1.83 1x0gA1 GLN 33 HG2 0.06 0.07 -0.02 -0.04 2.40 2.46 1x0gA1 GLN 33 HG3 0.05 0.18 -0.18 -0.04 2.39 2.40 1x0gA1 GLN 33 HE21 0.03 -0.05 -0.02 -0.04 6.97 6.89 1x0gA1 GLN 33 HE22 0.03 0.05 -0.00 -0.04 7.69 7.73 1x0gA1 PRO 34 HA -0.40 0.32 0.63 -0.51 4.44 4.48 1x0gA1 PRO 34 HB2 -0.10 -0.02 -0.02 -0.04 2.28 2.10 1x0gA1 PRO 34 HB3 -0.29 0.05 0.12 -0.04 2.02 1.87 1x0gA1 PRO 34 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1x0gA1 PRO 34 HG3 0.03 0.03 0.10 -0.04 2.03 2.14 1x0gA1 PRO 34 HD2 0.09 0.08 0.22 -0.04 3.68 4.03 1x0gA1 PRO 34 HD3 0.31 0.11 0.20 -0.04 3.65 4.23 1x0gA1 SER 35 H -0.27 0.56 0.15 -0.55 8.46 8.34 1x0gA1 SER 35 HA -0.07 0.07 0.80 -0.75 4.49 4.54 1x0gA1 SER 35 HB2 -0.04 -0.14 -0.04 -0.04 3.95 3.69 1x0gA1 SER 35 HB3 -0.05 0.03 -0.37 -0.04 3.93 3.50 1x0gA1 GLU 36 H -0.05 0.04 0.07 -0.55 8.60 8.12 1x0gA1 GLU 36 HA -0.08 0.12 0.58 -0.75 4.29 4.17 1x0gA1 GLU 36 HB2 -0.03 -0.11 0.13 -0.04 2.09 2.04 1x0gA1 GLU 36 HB3 -0.04 0.00 0.01 -0.04 1.99 1.93 1x0gA1 GLU 36 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 1x0gA1 GLU 36 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.32 1x0gA1 CYS 37 H -0.03 -0.01 -0.01 -0.55 8.50 7.90 1x0gA1 CYS 37 HA -0.03 0.04 0.55 -0.75 4.58 4.38 1x0gA1 CYS 37 HB2 0.00 -0.02 0.04 -0.04 2.97 2.94 1x0gA1 CYS 37 HB3 0.01 -0.07 0.05 -0.04 2.97 2.92 1x0gA1 GLY 38 H -0.05 0.06 0.07 -0.55 8.43 7.95 1x0gA1 GLY 38 HA2 -0.08 -0.02 0.12 -0.51 4.01 3.53 1x0gA1 GLY 38 HA3 -0.08 -0.07 -0.17 -0.51 4.01 3.18 1x0gA1 ASP 39 H -0.29 0.67 0.25 -0.55 8.40 8.49 1x0gA1 ASP 39 HA -0.45 0.27 1.14 -0.75 4.63 4.84 1x0gA1 ASP 39 HB2 -0.52 0.10 0.40 -0.04 2.71 2.65 1x0gA1 ASP 39 HB3 -1.24 -0.05 0.02 -0.04 2.70 1.39 1x0gA1 TRP 40 H -0.47 0.42 0.37 -0.55 7.97 7.74 1x0gA1 TRP 40 HA -0.31 0.31 0.90 -0.75 4.62 4.77 1x0gA1 TRP 40 HB2 -1.75 -0.07 -0.01 -0.04 3.23 1.36 1x0gA1 TRP 40 HB3 -0.55 0.01 -0.14 -0.04 3.23 2.51 1x0gA1 TRP 40 HD1 -0.73 -0.04 -0.15 -0.04 7.22 6.26 1x0gA1 TRP 40 HE1 -0.14 -0.02 -0.08 -0.04 10.20 9.93 1x0gA1 TRP 40 HE3 -0.18 0.03 -0.52 -0.04 7.59 6.88 1x0gA1 TRP 40 HZ2 -0.07 -0.01 -0.06 -0.04 7.44 7.25 1x0gA1 TRP 40 HZ3 -0.08 0.01 -0.13 -0.04 7.13 6.88 1x0gA1 TRP 40 HH2 -0.06 -0.01 -0.05 -0.04 7.19 7.02 1x0gA1 ARG 41 H 0.05 0.76 0.31 -0.55 8.46 9.02 1x0gA1 ARG 41 HA -0.05 0.36 1.12 -0.75 4.34 5.02 1x0gA1 ARG 41 HB2 -0.01 -0.08 -0.07 -0.04 1.90 1.70 1x0gA1 ARG 41 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1x0gA1 ARG 41 HG2 0.07 0.15 0.09 -0.04 1.67 1.95 1x0gA1 ARG 41 HG3 0.05 -0.17 -0.08 -0.04 1.67 1.42 1x0gA1 ARG 41 HD2 0.04 -0.09 -0.02 -0.04 3.22 3.11 1x0gA1 ARG 41 HD3 0.05 0.10 -0.08 -0.04 3.22 3.25 1x0gA1 TYR 42 H -0.12 0.36 0.21 -0.55 8.29 8.20 1x0gA1 TYR 42 HA -0.05 0.13 0.64 -0.75 4.56 4.52 1x0gA1 TYR 42 HB2 -0.55 -0.04 0.04 -0.04 3.06 2.46 1x0gA1 TYR 42 HB3 -0.29 0.03 0.04 -0.04 2.98 2.72 1x0gA1 TYR 42 HD2 -0.44 0.02 0.04 -0.04 7.15 6.73 1x0gA1 TYR 42 HE2 -0.25 0.08 -0.11 -0.04 6.85 6.53 1x0gA1 ASP 43 H 0.06 0.72 0.35 -0.55 8.40 8.99 1x0gA1 ASP 43 HA 0.06 0.11 0.71 -0.75 4.63 4.76 1x0gA1 ASP 43 HB2 0.04 0.06 -0.21 -0.04 2.71 2.56 1x0gA1 ASP 43 HB3 0.03 -0.11 -0.14 -0.04 2.70 2.44 1x0gA1 LEU 44 H 0.04 0.21 0.07 -0.55 8.37 8.14 1x0gA1 LEU 44 HA 0.00 0.34 1.16 -0.75 4.35 5.10 1x0gA1 LEU 44 HB2 -0.03 -0.04 0.08 -0.04 1.64 1.61 1x0gA1 LEU 44 HB3 -0.14 0.03 -0.14 -0.04 1.64 1.35 1x0gA1 LEU 44 HG 0.08 -0.05 -0.28 -0.04 1.64 1.36 1x0gA1 LEU 44 HD13 -0.54 -0.01 -0.11 -0.04 0.93 0.23 1x0gA1 LEU 44 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 1x0gA1 ALA 45 H 0.01 0.57 0.28 -0.55 8.40 8.71 1x0gA1 ALA 45 HA 0.02 0.21 0.98 -0.75 4.34 4.80 1x0gA1 ALA 45 HB3 0.03 0.01 -0.05 -0.04 1.41 1.35 1x0gA1 LEU 46 H 0.05 0.16 0.15 -0.55 8.37 8.19 1x0gA1 LEU 46 HA 0.13 0.22 0.78 -0.75 4.35 4.73 1x0gA1 LEU 46 HB2 0.06 -0.07 0.17 -0.04 1.64 1.76 1x0gA1 LEU 46 HB3 0.10 0.09 0.00 -0.04 1.64 1.79 1x0gA1 LEU 46 HG 0.07 -0.07 -0.05 -0.04 1.64 1.55 1x0gA1 LEU 46 HD13 0.08 0.01 -0.05 -0.04 0.93 0.93 1x0gA1 LEU 46 HD23 0.23 0.02 -0.14 -0.04 0.89 0.95 1x0gA1 VAL 47 H 0.06 0.78 0.25 -0.55 8.24 8.78 1x0gA1 VAL 47 HA 0.02 0.21 1.18 -0.75 4.13 4.79 1x0gA1 VAL 47 HB 0.01 -0.11 -0.05 -0.04 2.12 1.93 1x0gA1 VAL 47 HG13 0.02 -0.03 -0.32 -0.04 0.97 0.61 1x0gA1 VAL 47 HG23 0.03 0.02 -0.35 -0.04 0.95 0.60 1x0gA1 ALA 48 H -0.00 0.10 0.13 -0.55 8.40 8.09 1x0gA1 ALA 48 HA -0.03 0.13 0.43 -0.75 4.34 4.11 1x0gA1 ALA 48 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1x0gA1 GLU 49 H -0.00 0.11 -0.15 -0.55 8.60 8.01 1x0gA1 GLU 49 HA -0.01 0.25 0.74 -0.75 4.29 4.52 1x0gA1 GLU 49 HB2 -0.01 0.07 -0.27 -0.04 2.09 1.83 1x0gA1 GLU 49 HB3 -0.01 -0.11 -0.14 -0.04 1.99 1.69 1x0gA1 GLU 49 HG2 -0.00 0.05 -0.27 -0.04 2.34 2.07 1x0gA1 GLU 49 HG3 -0.01 0.10 0.03 -0.04 2.34 2.42 1x0gA1 PRO 50 HA 0.01 0.02 0.53 -0.51 4.44 4.49 1x0gA1 PRO 50 HB2 0.00 0.19 -0.11 -0.04 2.28 2.32 1x0gA1 PRO 50 HB3 0.01 -0.03 -0.07 -0.04 2.02 1.89 1x0gA1 PRO 50 HG2 -0.00 0.06 -0.01 -0.04 2.03 2.03 1x0gA1 PRO 50 HG3 -0.00 0.02 -0.05 -0.04 2.03 1.96 1x0gA1 PRO 50 HD2 -0.01 0.09 0.14 -0.04 3.68 3.86 1x0gA1 PRO 50 HD3 -0.01 0.18 0.05 -0.04 3.65 3.83 1x0gA1 LYS 51 H 0.00 0.07 0.06 -0.55 8.42 8.00 1x0gA1 LYS 51 HA 0.00 0.12 0.45 -0.75 4.32 4.13 1x0gA1 LYS 51 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 1x0gA1 LYS 51 HB3 -0.00 -0.17 -0.05 -0.04 1.79 1.53 1x0gA1 LYS 51 HG2 -0.00 0.06 0.10 -0.04 1.46 1.58 1x0gA1 LYS 51 HG3 -0.00 0.05 0.05 -0.04 1.46 1.52 1x0gA1 LYS 51 HD2 -0.01 -0.10 -0.06 -0.04 1.69 1.48 1x0gA1 LYS 51 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.67 1x0gA1 LYS 51 HE2 -0.00 0.05 -0.00 -0.04 2.99 3.00 1x0gA1 LYS 51 HE3 -0.00 0.04 -0.00 -0.04 2.99 2.98 1x0gA1 PRO 52 HA -0.00 0.20 0.38 -0.51 4.44 4.50 1x0gA1 PRO 52 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.27 1x0gA1 PRO 52 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1x0gA1 PRO 52 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 1x0gA1 PRO 52 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 1x0gA1 PRO 52 HD2 -0.00 0.04 0.17 -0.04 3.68 3.84 1x0gA1 PRO 52 HD3 -0.00 0.11 0.21 -0.04 3.65 3.93 1x0gA1 THR 53 H -0.00 -0.02 -0.40 -0.55 8.28 7.31 1x0gA1 THR 53 HA -0.00 0.24 0.60 -0.75 4.39 4.47 1x0gA1 THR 53 HB -0.01 -0.02 0.14 -0.04 4.32 4.40 1x0gA1 THR 53 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 1x0gA1 ASP 54 H -0.00 0.31 -0.37 -0.55 8.40 7.79 1x0gA1 ASP 54 HA -0.00 -0.02 0.73 -0.75 4.63 4.58 1x0gA1 ASP 54 HB2 0.00 0.09 -0.13 -0.04 2.71 2.63 1x0gA1 ASP 54 HB3 0.01 -0.01 -0.22 -0.04 2.70 2.44 1x0gA1 LEU 55 H -0.00 0.86 0.30 -0.55 8.37 8.98 1x0gA1 LEU 55 HA 0.00 0.14 0.89 -0.75 4.35 4.63 1x0gA1 LEU 55 HB2 -0.00 -0.03 0.15 -0.04 1.64 1.71 1x0gA1 LEU 55 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 1x0gA1 LEU 55 HG -0.00 0.04 -0.10 -0.04 1.64 1.54 1x0gA1 LEU 55 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1x0gA1 LEU 55 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1x0gA1 LEU 56 H 0.01 0.16 0.16 -0.55 8.37 8.15 1x0gA1 LEU 56 HA 0.02 0.43 0.54 -0.75 4.35 4.60 1x0gA1 LEU 56 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 1x0gA1 LEU 56 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 1x0gA1 LEU 56 HG 0.01 0.09 -0.02 -0.04 1.64 1.68 1x0gA1 LEU 56 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 1x0gA1 LEU 56 HD23 0.01 -0.05 -0.41 -0.04 0.89 0.41 1x0gA1 THR 57 H 0.04 0.40 0.40 -0.55 8.28 8.57 1x0gA1 THR 57 HA 0.03 0.07 0.54 -0.75 4.39 4.27 1x0gA1 THR 57 HB 0.03 0.19 0.18 -0.04 4.32 4.68 1x0gA1 THR 57 HG23 0.02 0.05 0.10 -0.04 1.22 1.34 1x0gA1 GLN 58 H 0.03 0.09 0.14 -0.55 8.47 8.18 1x0gA1 GLN 58 HA 0.07 0.38 0.80 -0.75 4.36 4.85 1x0gA1 GLN 58 HB2 0.03 -0.00 0.16 -0.04 2.15 2.29 1x0gA1 GLN 58 HB3 0.03 -0.04 0.04 -0.04 2.02 2.02 1x0gA1 GLN 58 HG2 0.02 0.01 0.00 -0.04 2.40 2.39 1x0gA1 GLN 58 HG3 0.03 -0.11 0.03 -0.04 2.39 2.30 1x0gA1 GLN 58 HE21 0.01 0.02 -0.59 -0.04 6.97 6.37 1x0gA1 GLN 58 HE22 0.02 -0.10 -0.22 -0.04 7.69 7.34 1x0gA1 SER 59 H 0.10 0.04 0.01 -0.55 8.46 8.06 1x0gA1 SER 59 HA 0.05 -0.09 0.23 -0.75 4.49 3.92 1x0gA1 SER 59 HB2 0.03 -0.06 0.19 -0.04 3.95 4.06 1x0gA1 SER 59 HB3 0.04 0.56 0.67 -0.04 3.93 5.16 1x0gA1 GLN 60 H 0.06 0.09 0.15 -0.55 8.47 8.23 1x0gA1 GLN 60 HA 0.07 0.02 0.36 -0.75 4.36 4.06 1x0gA1 GLN 60 HB2 0.06 0.38 0.48 -0.04 2.15 3.03 1x0gA1 GLN 60 HB3 0.10 0.02 0.28 -0.04 2.02 2.38 1x0gA1 GLN 60 HG2 0.04 -0.00 0.06 -0.04 2.40 2.46 1x0gA1 GLN 60 HG3 0.04 -0.05 0.03 -0.04 2.39 2.36 1x0gA1 GLN 60 HE21 -0.02 0.02 -0.10 -0.04 6.97 6.84 1x0gA1 GLN 60 HE22 0.00 0.19 -0.04 -0.04 7.69 7.80 1x0gA1 GLY 61 H 0.08 0.00 0.11 -0.55 8.43 8.08 1x0gA1 GLY 61 HA2 0.05 -0.00 0.29 -0.51 4.01 3.84 1x0gA1 GLY 61 HA3 0.06 0.07 0.34 -0.51 4.01 3.97 1x0gA1 TRP 62 H 0.26 -0.05 -0.61 -0.55 7.97 7.03 1x0gA1 TRP 62 HA -0.00 0.23 0.85 -0.75 4.62 4.94 1x0gA1 TRP 62 HB2 0.00 0.03 -0.10 -0.04 3.23 3.12 1x0gA1 TRP 62 HB3 -0.00 0.03 -0.18 -0.04 3.23 3.03 1x0gA1 TRP 62 HD1 0.00 0.18 -0.10 -0.04 7.22 7.26 1x0gA1 TRP 62 HE1 0.00 -0.02 -0.04 -0.04 10.20 10.09 1x0gA1 TRP 62 HE3 -0.01 -0.01 -0.02 -0.04 7.59 7.52 1x0gA1 TRP 62 HZ2 0.00 0.04 -0.05 -0.04 7.44 7.40 1x0gA1 TRP 62 HZ3 -0.02 -0.03 -0.23 -0.04 7.13 6.81 1x0gA1 TRP 62 HH2 -0.00 -0.00 0.04 -0.04 7.19 7.18 1x0gA1 THR 63 H 0.01 0.24 0.14 -0.55 8.28 8.13 1x0gA1 THR 63 HA 0.09 0.35 1.18 -0.75 4.39 5.26 1x0gA1 THR 63 HB 0.02 0.01 0.02 -0.04 4.32 4.33 1x0gA1 THR 63 HG23 0.03 -0.00 -0.16 -0.04 1.22 1.04 1x0gA1 ILE 64 H 0.08 0.48 0.26 -0.55 8.25 8.53 1x0gA1 ILE 64 HA 0.11 0.20 1.03 -0.75 4.18 4.77 1x0gA1 ILE 64 HB 0.05 -0.03 0.17 -0.04 1.89 2.04 1x0gA1 ILE 64 HG12 0.12 0.11 -0.33 -0.04 1.49 1.35 1x0gA1 ILE 64 HG13 0.05 0.01 -0.19 -0.04 1.21 1.04 1x0gA1 ILE 64 HG23 0.03 -0.01 -0.24 -0.04 0.93 0.67 1x0gA1 ILE 64 HD13 0.09 0.02 -0.24 -0.04 0.88 0.71 1x0gA1 ALA 65 H 0.06 1.08 0.34 -0.55 8.40 9.33 1x0gA1 ALA 65 HA 0.02 0.12 0.48 -0.75 4.34 4.21 1x0gA1 ALA 65 HB3 0.03 -0.02 -0.09 -0.04 1.41 1.28 1x0gA1 ILE 66 H 0.01 0.72 0.19 -0.55 8.25 8.63 1x0gA1 ILE 66 HA 0.01 0.26 0.93 -0.75 4.18 4.62 1x0gA1 ILE 66 HB 0.00 0.11 0.18 -0.04 1.89 2.14 1x0gA1 ILE 66 HG12 0.01 -0.00 -0.12 -0.04 1.49 1.34 1x0gA1 ILE 66 HG13 0.02 -0.03 -0.15 -0.04 1.21 1.01 1x0gA1 ILE 66 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.68 1x0gA1 ILE 66 HD13 0.02 0.03 -0.15 -0.04 0.88 0.74 1x0gA1 ALA 67 H -0.01 0.57 0.28 -0.55 8.40 8.69 1x0gA1 ALA 67 HA -0.02 0.04 0.66 -0.75 4.34 4.27 1x0gA1 ALA 67 HB3 -0.03 0.00 0.14 -0.04 1.41 1.47 1x0gA1 ALA 68 H -0.02 0.19 0.16 -0.55 8.40 8.18 1x0gA1 ALA 68 HA -0.02 0.10 0.27 -0.75 4.34 3.94 1x0gA1 ALA 68 HB3 -0.01 0.12 0.15 -0.04 1.41 1.63 1x0gA1 GLU 69 H -0.04 0.07 -0.14 -0.55 8.60 7.94 1x0gA1 GLU 69 HA -0.04 0.11 0.31 -0.75 4.29 3.92 1x0gA1 GLU 69 HB2 -0.05 0.05 0.08 -0.04 2.09 2.13 1x0gA1 GLU 69 HB3 -0.04 -0.01 0.09 -0.04 1.99 1.99 1x0gA1 GLU 69 HG2 -0.12 0.04 -0.19 -0.04 2.34 2.04 1x0gA1 GLU 69 HG3 -0.09 0.06 -0.07 -0.04 2.34 2.20 1x0gA1 ALA 70 H -0.08 0.36 -0.60 -0.55 8.40 7.53 1x0gA1 ALA 70 HA -0.20 0.13 0.52 -0.75 4.34 4.04 1x0gA1 ALA 70 HB3 -0.19 0.02 -0.02 -0.04 1.41 1.18 1x0gA1 ALA 71 H -0.05 0.35 -0.19 -0.55 8.40 7.96 1x0gA1 ALA 71 HA -0.03 0.02 0.23 -0.75 4.34 3.81 1x0gA1 ALA 71 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1x0gA1 GLU 72 H -0.04 0.18 -0.26 -0.55 8.60 7.93 1x0gA1 GLU 72 HA -0.01 0.04 0.30 -0.75 4.29 3.87 1x0gA1 GLU 72 HB2 -0.03 0.02 0.04 -0.04 2.09 2.07 1x0gA1 GLU 72 HB3 -0.00 0.03 -0.10 -0.04 1.99 1.88 1x0gA1 GLU 72 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1x0gA1 GLU 72 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.30 1x0gA1 LEU 73 H -0.08 0.28 -0.29 -0.55 8.37 7.72 1x0gA1 LEU 73 HA 0.04 0.07 0.39 -0.75 4.35 4.10 1x0gA1 LEU 73 HB2 -0.18 0.09 0.04 -0.04 1.64 1.54 1x0gA1 LEU 73 HB3 0.03 -0.06 -0.02 -0.04 1.64 1.55 1x0gA1 LEU 73 HG -0.20 -0.02 -0.03 -0.04 1.64 1.36 1x0gA1 LEU 73 HD13 -1.26 -0.02 -0.09 -0.04 0.93 -0.48 1x0gA1 LEU 73 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.85 1x0gA1 LEU 74 H -0.03 0.50 -0.30 -0.55 8.37 7.99 1x0gA1 LEU 74 HA -0.03 0.14 0.81 -0.75 4.35 4.52 1x0gA1 LEU 74 HB2 -0.01 0.01 -0.17 -0.04 1.64 1.42 1x0gA1 LEU 74 HB3 0.02 -0.07 -0.05 -0.04 1.64 1.51 1x0gA1 LEU 74 HG -0.05 0.01 -0.38 -0.04 1.64 1.18 1x0gA1 LEU 74 HD13 0.00 -0.03 -0.25 -0.04 0.93 0.62 1x0gA1 LEU 74 HD23 0.05 0.06 -0.28 -0.04 0.89 0.68 1x0gA1 ARG 75 H -0.01 0.46 0.10 -0.55 8.46 8.46 1x0gA1 ARG 75 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 1x0gA1 ARG 75 HB2 -0.00 0.00 0.09 -0.04 1.90 1.95 1x0gA1 ARG 75 HB3 0.00 0.00 0.08 -0.04 1.80 1.85 1x0gA1 ARG 75 HG2 0.00 -0.00 -0.03 -0.04 1.67 1.60 1x0gA1 ARG 75 HG3 0.00 0.01 0.09 -0.04 1.67 1.74 1x0gA1 ARG 75 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 1x0gA1 ARG 75 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 1x0gA1 GLY 76 H 0.01 0.54 0.46 -0.55 8.43 8.89 1x0gA1 GLY 76 HA2 0.01 -0.00 0.35 -0.51 4.01 3.85 1x0gA1 GLY 76 HA3 0.01 0.03 0.48 -0.51 4.01 4.02 1x0gA1 LEU 77 H 0.01 0.25 0.26 -0.55 8.37 8.34 1x0gA1 LEU 77 HA 0.01 0.09 0.33 -0.75 4.35 4.03 1x0gA1 LEU 77 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 1x0gA1 LEU 77 HB3 0.03 -0.08 0.10 -0.04 1.64 1.64 1x0gA1 LEU 77 HG 0.03 0.04 -0.17 -0.04 1.64 1.50 1x0gA1 LEU 77 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 1x0gA1 LEU 77 HD23 0.07 -0.02 -0.13 -0.04 0.89 0.77 1x0gA1 ARG 78 H 0.03 0.22 0.22 -0.55 8.46 8.39 1x0gA1 ARG 78 HA 0.01 0.25 1.05 -0.75 4.34 4.91 1x0gA1 ARG 78 HB2 0.14 0.04 0.27 -0.04 1.90 2.30 1x0gA1 ARG 78 HB3 0.10 -0.10 0.00 -0.04 1.80 1.77 1x0gA1 ARG 78 HG2 0.02 0.08 -0.03 -0.04 1.67 1.70 1x0gA1 ARG 78 HG3 0.03 0.14 -0.01 -0.04 1.67 1.79 1x0gA1 ARG 78 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.11 1x0gA1 ARG 78 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 1x0gA1 VAL 79 H -0.03 0.53 0.35 -0.55 8.24 8.55 1x0gA1 VAL 79 HA -0.29 0.48 1.32 -0.75 4.13 4.88 1x0gA1 VAL 79 HB -0.10 -0.06 0.09 -0.04 2.12 2.01 1x0gA1 VAL 79 HG13 -0.36 -0.01 -0.07 -0.04 0.97 0.50 1x0gA1 VAL 79 HG23 -0.00 0.04 -0.26 -0.04 0.95 0.69 1x0gA1 ASP 80 H -0.28 0.74 0.46 -0.55 8.40 8.77 1x0gA1 ASP 80 HA -0.02 -0.02 1.03 -0.75 4.63 4.86 1x0gA1 ASP 80 HB2 0.03 0.01 -0.26 -0.04 2.71 2.44 1x0gA1 ASP 80 HB3 0.00 0.04 -0.07 -0.04 2.70 2.64 1x0gA1 TYR 81 H 0.03 0.10 0.18 -0.55 8.29 8.04 1x0gA1 TYR 81 HA -0.32 0.30 0.94 -0.75 4.56 4.72 1x0gA1 TYR 81 HB2 -0.33 -0.00 -0.04 -0.04 3.06 2.64 1x0gA1 TYR 81 HB3 -0.19 -0.03 -0.17 -0.04 2.98 2.54 1x0gA1 TYR 81 HD2 -0.68 -0.02 -0.28 -0.04 7.15 6.13 1x0gA1 TYR 81 HE2 -0.34 -0.01 -0.24 -0.04 6.85 6.22 1x0gA1 ILE 82 H -0.80 0.62 0.21 -0.55 8.25 7.73 1x0gA1 ILE 82 HA -0.32 0.12 0.76 -0.75 4.18 3.98 1x0gA1 ILE 82 HB -0.22 0.04 -0.04 -0.04 1.89 1.63 1x0gA1 ILE 82 HG12 -0.12 0.05 0.02 -0.04 1.49 1.40 1x0gA1 ILE 82 HG13 -0.12 -0.08 -0.50 -0.04 1.21 0.47 1x0gA1 ILE 82 HG23 -0.14 -0.01 -0.31 -0.04 0.93 0.43 1x0gA1 ILE 82 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.70 1x0gA1 GLU 83 H -0.25 0.19 0.07 -0.55 8.60 8.07 1x0gA1 GLU 83 HA -0.25 0.27 0.88 -0.75 4.29 4.44 1x0gA1 GLU 83 HB2 -0.11 -0.03 0.02 -0.04 2.09 1.93 1x0gA1 GLU 83 HB3 -0.08 -0.02 0.13 -0.04 1.99 1.98 1x0gA1 GLU 83 HG2 -0.05 -0.00 -0.13 -0.04 2.34 2.11 1x0gA1 GLU 83 HG3 -0.07 0.06 -0.21 -0.04 2.34 2.08 1x0gA1 ASP 84 H -0.12 0.60 0.11 -0.55 8.40 8.44 1x0gA1 ASP 84 HA -0.06 0.25 0.89 -0.75 4.63 4.95 1x0gA1 ASP 84 HB2 -0.05 -0.04 0.18 -0.04 2.71 2.76 1x0gA1 ASP 84 HB3 -0.08 0.04 -0.12 -0.04 2.70 2.50 1x0gA1 LEU 85 H -0.03 0.17 0.15 -0.55 8.37 8.12 1x0gA1 LEU 85 HA -0.02 0.15 0.39 -0.75 4.35 4.11 1x0gA1 LEU 85 HB2 -0.02 0.00 0.06 -0.04 1.64 1.64 1x0gA1 LEU 85 HB3 -0.01 0.04 0.13 -0.04 1.64 1.75 1x0gA1 LEU 85 HG -0.02 -0.04 0.08 -0.04 1.64 1.62 1x0gA1 LEU 85 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1x0gA1 LEU 85 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.83 1x0gA1 MET 86 H -0.03 0.02 -0.32 -0.55 8.47 7.59 1x0gA1 MET 86 HA -0.01 0.22 0.90 -0.75 4.52 4.88 1x0gA1 MET 86 HB2 -0.02 0.02 -0.03 -0.04 2.15 2.09 1x0gA1 MET 86 HB3 -0.00 0.01 0.09 -0.04 2.03 2.09 1x0gA1 MET 86 HG2 0.00 0.02 -0.01 -0.04 2.63 2.60 1x0gA1 MET 86 HG3 -0.01 -0.08 -0.10 -0.04 2.56 2.33 1x0gA1 MET 86 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 1x0gA1 GLY 87 H -0.04 0.26 -0.33 -0.55 8.43 7.77 1x0gA1 GLY 87 HA2 -0.03 0.06 0.25 -0.51 4.01 3.77 1x0gA1 GLY 87 HA3 -0.02 0.19 0.83 -0.51 4.01 4.50 1x0gA1 GLY 88 H -0.02 0.23 0.20 -0.55 8.43 8.29 1x0gA1 GLY 88 HA2 -0.29 0.28 0.86 -0.51 4.01 4.35 1x0gA1 GLY 88 HA3 -0.03 -0.01 0.28 -0.51 4.01 3.74 1x0gA1 ALA 89 H -0.62 0.47 0.31 -0.55 8.40 8.02 1x0gA1 ALA 89 HA 0.05 0.04 0.66 -0.75 4.34 4.34 1x0gA1 ALA 89 HB3 0.00 0.04 -0.12 -0.04 1.41 1.28 1x0gA1 PHE 90 H 0.22 0.10 0.15 -0.55 8.34 8.25 1x0gA1 PHE 90 HA -0.07 0.13 0.88 -0.75 4.62 4.80 1x0gA1 PHE 90 HB2 -0.02 -0.02 0.08 -0.04 3.15 3.15 1x0gA1 PHE 90 HB3 -0.53 0.04 0.08 -0.04 3.06 2.61 1x0gA1 PHE 90 HD2 -0.02 -0.02 -0.06 -0.04 7.28 7.14 1x0gA1 PHE 90 HE2 -0.11 0.04 -0.13 -0.04 7.38 7.14 1x0gA1 PHE 90 HZ -0.19 0.09 -0.24 -0.04 7.32 6.94 1x0gA1 ARG 91 H -0.40 0.81 0.52 -0.55 8.46 8.84 1x0gA1 ARG 91 HA -0.26 0.18 0.74 -0.75 4.34 4.25 1x0gA1 ARG 91 HB2 -0.22 -0.10 -0.07 -0.04 1.90 1.46 1x0gA1 ARG 91 HB3 -0.19 0.01 0.06 -0.04 1.80 1.63 1x0gA1 ARG 91 HG2 -0.23 0.04 -0.35 -0.04 1.67 1.09 1x0gA1 ARG 91 HG3 -0.15 -0.10 -0.17 -0.04 1.67 1.21 1x0gA1 ARG 91 HD2 -0.07 -0.03 -0.04 -0.04 3.22 3.03 1x0gA1 ARG 91 HD3 -0.08 0.20 -0.11 -0.04 3.22 3.19 1x0gA1 PHE 92 H -0.28 0.24 0.18 -0.55 8.34 7.92 1x0gA1 PHE 92 HA -0.40 0.44 1.19 -0.75 4.62 5.10 1x0gA1 PHE 92 HB2 -0.30 0.14 0.11 -0.04 3.15 3.06 1x0gA1 PHE 92 HB3 -0.60 -0.02 -0.10 -0.04 3.06 2.30 1x0gA1 PHE 92 HD2 -0.40 0.05 -0.18 -0.04 7.28 6.71 1x0gA1 PHE 92 HE2 -0.13 0.02 -0.17 -0.04 7.38 7.06 1x0gA1 PHE 92 HZ -0.08 -0.01 -0.14 -0.04 7.32 7.05 1x0gA1 HIS 93 H -0.10 0.62 0.29 -0.55 8.41 8.68 1x0gA1 HIS 93 HA 0.02 0.13 0.89 -0.75 4.63 4.92 1x0gA1 HIS 93 HB2 -0.02 -0.00 0.21 -0.04 3.26 3.41 1x0gA1 HIS 93 HB3 -0.00 0.03 0.05 -0.04 3.20 3.24 1x0gA1 HIS 93 HD2 0.00 0.06 -0.10 -0.04 6.97 6.90 1x0gA1 HIS 93 HE1 -0.08 -0.05 -0.19 -0.04 7.75 7.39 1x0gA1 ASN 94 H 0.02 0.24 0.01 -0.55 8.53 8.25 1x0gA1 ASN 94 HA -0.01 0.22 0.71 -0.75 4.76 4.93 1x0gA1 ASN 94 HB2 -0.09 0.00 -0.01 -0.04 2.88 2.74 1x0gA1 ASN 94 HB3 -0.17 -0.03 0.17 -0.04 2.79 2.72 1x0gA1 ASN 94 HD21 -0.68 0.41 0.01 -0.04 7.03 6.73 1x0gA1 ASN 94 HD22 -1.44 -0.09 -0.06 -0.04 7.74 6.11 1x0gA1 PRO 95 HA 0.02 0.06 0.15 -0.51 4.44 4.17 1x0gA1 PRO 95 HB2 0.01 0.04 -0.06 -0.04 2.28 2.23 1x0gA1 PRO 95 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 1x0gA1 PRO 95 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 1x0gA1 PRO 95 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1x0gA1 PRO 95 HD2 -0.01 0.15 -0.04 -0.04 3.68 3.74 1x0gA1 PRO 95 HD3 0.01 0.33 0.18 -0.04 3.65 4.13 1x0gA1 ASN 96 H -0.03 0.08 -0.47 -0.55 8.53 7.56 1x0gA1 ASN 96 HA 0.03 0.17 0.83 -0.75 4.76 5.04 1x0gA1 ASN 96 HB2 -0.00 0.09 -0.11 -0.04 2.88 2.82 1x0gA1 ASN 96 HB3 0.06 -0.10 0.06 -0.04 2.79 2.77 1x0gA1 ASN 96 HD21 -0.00 0.32 -0.16 -0.04 7.03 7.14 1x0gA1 ASN 96 HD22 -0.03 0.03 -0.39 -0.04 7.74 7.31 1x0gA1 ALA 97 H -0.03 0.37 -0.25 -0.55 8.40 7.94 1x0gA1 ALA 97 HA 0.24 0.00 0.51 -0.75 4.34 4.34 1x0gA1 ALA 97 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1x0gA1 SER 98 H 0.17 0.45 0.55 -0.55 8.46 9.07 1x0gA1 SER 98 HA 0.07 0.21 0.78 -0.75 4.49 4.79 1x0gA1 SER 98 HB2 0.06 -0.02 0.11 -0.04 3.95 4.05 1x0gA1 SER 98 HB3 0.08 -0.04 0.08 -0.04 3.93 4.01 1x0gA1 GLN 99 H 0.16 0.34 0.21 -0.55 8.47 8.63 1x0gA1 GLN 99 HA 0.07 0.12 0.56 -0.75 4.36 4.35 1x0gA1 GLN 99 HB2 0.07 -0.08 -0.17 -0.04 2.15 1.92 1x0gA1 GLN 99 HB3 0.06 -0.04 -0.16 -0.04 2.02 1.84 1x0gA1 GLN 99 HG2 0.04 0.02 0.09 -0.04 2.40 2.51 1x0gA1 GLN 99 HG3 0.04 0.16 0.01 -0.04 2.39 2.57 1x0gA1 GLN 99 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1x0gA1 GLN 99 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 1x0gA1 THR 100 H 0.09 0.26 0.19 -0.55 8.28 8.27 1x0gA1 THR 100 HA 0.20 0.20 0.95 -0.75 4.39 4.99 1x0gA1 THR 100 HB 0.15 -0.03 0.18 -0.04 4.32 4.57 1x0gA1 THR 100 HG23 0.14 -0.01 -0.07 -0.04 1.22 1.25 1x0gA1 CYS 101 H 0.12 0.66 0.23 -0.55 8.50 8.96 1x0gA1 CYS 101 HA 0.05 0.11 0.57 -0.75 4.58 4.56 1x0gA1 CYS 101 HB2 0.04 -0.02 0.17 -0.04 2.97 3.12 1x0gA1 CYS 101 HB3 0.05 0.07 0.04 -0.04 2.97 3.08 1x0gA1 GLY 102 H 0.04 0.13 0.14 -0.55 8.43 8.19 1x0gA1 GLY 102 HA2 0.04 0.13 0.44 -0.51 4.01 4.11 1x0gA1 GLY 102 HA3 0.03 0.04 0.34 -0.51 4.01 3.91 1x0gA1 CYS 103 H 0.07 -0.05 -0.20 -0.55 8.50 7.77 1x0gA1 CYS 103 HA 0.05 0.17 0.23 -0.75 4.58 4.28 1x0gA1 CYS 103 HB2 0.07 0.10 0.07 -0.04 2.97 3.17 1x0gA1 CYS 103 HB3 0.06 -0.00 0.03 -0.04 2.97 3.01 1x0gA1 GLY 104 H 0.11 0.05 -0.31 -0.55 8.43 7.74 1x0gA1 GLY 104 HA2 0.15 0.10 0.33 -0.51 4.01 4.08 1x0gA1 GLY 104 HA3 0.14 0.21 0.77 -0.51 4.01 4.62 1x0gA1 MET 105 H 0.17 -0.03 -0.21 -0.55 8.47 7.85 1x0gA1 MET 105 HA 0.26 0.22 0.50 -0.75 4.52 4.74 1x0gA1 MET 105 HB2 0.16 -0.07 0.04 -0.04 2.15 2.24 1x0gA1 MET 105 HB3 0.19 0.02 0.13 -0.04 2.03 2.33 1x0gA1 MET 105 HG2 0.51 0.05 -0.10 -0.04 2.63 3.05 1x0gA1 MET 105 HG3 0.26 0.04 -0.16 -0.04 2.56 2.66 1x0gA1 MET 105 HE3 0.12 -0.02 -0.01 -0.04 2.10 2.14 1x0gA1 ALA 106 H 0.17 -0.07 -0.11 -0.55 8.40 7.84 1x0gA1 ALA 106 HA 0.06 0.51 1.19 -0.75 4.34 5.34 1x0gA1 ALA 106 HB3 0.01 -0.01 -0.17 -0.04 1.41 1.21 1x0gA1 PHE 107 H -0.16 0.69 0.34 -0.55 8.34 8.65 1x0gA1 PHE 107 HA 0.03 0.11 0.68 -0.75 4.62 4.69 1x0gA1 PHE 107 HB2 0.07 0.10 0.36 -0.04 3.15 3.64 1x0gA1 PHE 107 HB3 0.08 0.01 -0.02 -0.04 3.06 3.09 1x0gA1 PHE 107 HD2 -0.12 -0.00 -0.23 -0.04 7.28 6.89 1x0gA1 PHE 107 HE2 -0.55 -0.00 -0.21 -0.04 7.38 6.58 1x0gA1 PHE 107 HZ -0.34 -0.01 -0.18 -0.04 7.32 6.75 1x0gA1 ARG 108 H 0.27 0.57 0.41 -0.55 8.46 9.16 1x0gA1 ARG 108 HA -0.06 0.07 0.60 -0.75 4.34 4.20 1x0gA1 ARG 108 HB2 -0.02 0.14 0.14 -0.04 1.90 2.11 1x0gA1 ARG 108 HB3 -0.11 -0.03 0.05 -0.04 1.80 1.67 1x0gA1 ARG 108 HG2 0.05 -0.07 -0.06 -0.04 1.67 1.55 1x0gA1 ARG 108 HG3 0.04 0.06 -0.17 -0.04 1.67 1.57 1x0gA1 ARG 108 HD2 -0.00 -0.02 -0.12 -0.04 3.22 3.04 1x0gA1 ARG 108 HD3 -0.01 0.05 -0.08 -0.04 3.22 3.13 1x0gA1 VAL 109 H 0.16 0.14 0.14 -0.55 8.24 8.13 1x0gA1 VAL 109 HA 0.18 0.08 1.04 -0.75 4.13 4.68 1x0gA1 VAL 109 HB 0.14 0.07 0.19 -0.04 2.12 2.48 1x0gA1 VAL 109 HG13 0.33 0.04 -0.19 -0.04 0.97 1.11 1x0gA1 VAL 109 HG23 0.17 0.01 -0.15 -0.04 0.95 0.94 1x0gA1 SER 110 H 0.08 0.22 0.15 -0.55 8.46 8.37 1x0gA1 SER 110 HA 0.05 0.05 0.54 -0.75 4.49 4.37 1x0gA1 SER 110 HB2 0.03 0.05 0.05 -0.04 3.95 4.04 1x0gA1 SER 110 HB3 0.04 0.01 0.10 -0.04 3.93 4.04 1x0gA1 ARG 111 H 0.03 0.07 0.17 -0.55 8.46 8.18 1x0gA1 ARG 111 HA 0.03 0.01 0.34 -0.75 4.34 3.97 1x0gA1 ARG 111 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 1x0gA1 ARG 111 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.74 1x0gA1 ARG 111 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 1x0gA1 ARG 111 HG3 0.01 0.04 0.05 -0.04 1.67 1.73 1x0gA1 ARG 111 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 1x0gA1 ARG 111 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 1x0gA1 SER 112 H 0.03 0.08 0.08 -0.55 8.46 8.10 1x0gA1 SER 112 HA 0.02 0.23 0.50 -0.75 4.49 4.48 1x0gA1 SER 112 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 1x0gA1 SER 112 HB3 0.04 0.01 0.07 -0.04 3.93 4.01