============================================================================= 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. TYR 24 0.840 33.064 13.985 19.799 -99.200 -91.000 TYR 27 0.840 38.656 13.271 9.642 -99.200 -91.000 PHE 39 1.000 40.352 14.749 25.741 -99.200 -91.000 TYR 41 0.840 43.737 10.152 25.514 -99.200 -91.000 TYR 48 0.840 51.231 16.346 30.888 -99.200 -91.000 TYR 56 0.840 49.616 18.119 35.757 -99.200 -91.000 TYR 62 0.840 56.529 24.420 25.426 -99.200 -91.000 TYR 90 0.840 42.084 27.683 8.851 -99.200 -91.000 HIS 99 0.900 44.858 28.203 42.120 -99.200 -91.000 HIS 105 0.900 45.736 31.591 30.661 -99.200 -91.000 PHE 120 1.000 51.904 20.390 10.175 -99.200 -91.000 HIS 126 0.900 49.941 28.562 15.376 -99.200 -91.000 TRP 130 1.040 37.759 29.944 24.528 -99.200 -91.000 TRP6 130 1.020 38.226 28.665 22.616 -99.200 -91.000 TYR 143 0.840 38.539 21.651 20.468 -99.200 -91.000 PHE 145 1.000 39.398 25.292 13.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otmC1 ASN 3 HA -0.01 -0.14 0.23 -0.75 4.76 4.09 2otmC1 ASN 3 HB2 -0.01 -0.02 0.06 -0.04 2.88 2.87 2otmC1 ASN 3 HB3 -0.01 0.01 0.10 -0.04 2.79 2.85 2otmC1 ASN 3 HD21 -0.02 0.03 -0.07 -0.04 7.03 6.93 2otmC1 ASN 3 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.66 2otmC1 THR 4 H -0.03 -0.01 0.14 -0.55 8.28 7.84 2otmC1 THR 4 HA -0.03 0.32 0.55 -0.75 4.39 4.48 2otmC1 THR 4 HB -0.03 -0.06 0.13 -0.04 4.32 4.32 2otmC1 THR 4 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.20 2otmC1 PRO 5 HA -0.27 0.41 0.58 -0.51 4.44 4.65 2otmC1 PRO 5 HB2 -0.27 -0.12 0.00 -0.04 2.28 1.85 2otmC1 PRO 5 HB3 -0.91 0.11 -0.02 -0.04 2.02 1.16 2otmC1 PRO 5 HG2 -0.07 0.06 -0.19 -0.04 2.03 1.79 2otmC1 PRO 5 HG3 -0.27 0.21 0.03 -0.04 2.03 1.96 2otmC1 PRO 5 HD2 -0.05 -0.13 0.11 -0.04 3.68 3.57 2otmC1 PRO 5 HD3 -0.04 0.27 0.17 -0.04 3.65 4.01 2otmC1 GLU 6 H -0.09 0.05 -0.21 -0.55 8.60 7.81 2otmC1 GLU 6 HA -0.07 0.12 0.40 -0.75 4.29 3.98 2otmC1 GLU 6 HB2 -0.04 -0.05 0.09 -0.04 2.09 2.05 2otmC1 GLU 6 HB3 -0.03 0.06 0.02 -0.04 1.99 2.00 2otmC1 GLU 6 HG2 -0.02 0.08 0.06 -0.04 2.34 2.42 2otmC1 GLU 6 HG3 -0.04 0.06 0.03 -0.04 2.34 2.36 2otmC1 SER 7 H -0.05 0.10 -0.18 -0.55 8.46 7.78 2otmC1 SER 7 HA -0.03 0.05 0.45 -0.75 4.49 4.20 2otmC1 SER 7 HB2 -0.02 0.04 0.04 -0.04 3.95 3.97 2otmC1 SER 7 HB3 -0.02 -0.02 0.13 -0.04 3.93 3.98 2otmC1 ARG 8 H -0.07 0.44 -0.22 -0.55 8.46 8.05 2otmC1 ARG 8 HA -0.04 0.01 0.41 -0.75 4.34 3.97 2otmC1 ARG 8 HB2 -0.11 0.14 0.19 -0.04 1.90 2.08 2otmC1 ARG 8 HB3 -0.06 0.05 0.04 -0.04 1.80 1.79 2otmC1 ARG 8 HG2 -0.04 -0.12 -0.04 -0.04 1.67 1.43 2otmC1 ARG 8 HG3 -0.07 0.12 -0.05 -0.04 1.67 1.64 2otmC1 ARG 8 HD2 -0.09 0.30 0.03 -0.04 3.22 3.42 2otmC1 ARG 8 HD3 -0.03 0.08 0.04 -0.04 3.22 3.27 2otmC1 LEU 9 H -0.08 0.50 -0.09 -0.55 8.37 8.15 2otmC1 LEU 9 HA -0.04 0.02 0.51 -0.75 4.35 4.09 2otmC1 LEU 9 HB2 -0.05 0.08 0.18 -0.04 1.64 1.81 2otmC1 LEU 9 HB3 -0.03 0.11 -0.03 -0.04 1.64 1.65 2otmC1 LEU 9 HG -0.11 0.10 0.00 -0.04 1.64 1.59 2otmC1 LEU 9 HD13 -0.06 -0.05 -0.12 -0.04 0.93 0.67 2otmC1 LEU 9 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.72 2otmC1 VAL 10 H -0.03 0.45 -0.14 -0.55 8.24 7.97 2otmC1 VAL 10 HA -0.01 0.05 0.47 -0.75 4.13 3.88 2otmC1 VAL 10 HB -0.02 0.10 0.23 -0.04 2.12 2.40 2otmC1 VAL 10 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2otmC1 VAL 10 HG23 -0.02 0.05 0.07 -0.04 0.95 1.01 2otmC1 ALA 11 H -0.02 0.72 0.02 -0.55 8.40 8.57 2otmC1 ALA 11 HA -0.01 -0.02 0.33 -0.75 4.34 3.89 2otmC1 ALA 11 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 2otmC1 ALA 12 H -0.01 0.39 -0.50 -0.55 8.40 7.72 2otmC1 ALA 12 HA 0.00 0.04 0.56 -0.75 4.34 4.19 2otmC1 ALA 12 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.44 2otmC1 GLY 13 H -0.00 0.59 -0.42 -0.55 8.43 8.05 2otmC1 GLY 13 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 2otmC1 GLY 13 HA3 0.01 -0.03 0.46 -0.51 4.01 3.93 2otmC1 LEU 14 H -0.00 0.70 -0.03 -0.55 8.37 8.49 2otmC1 LEU 14 HA 0.01 0.09 0.75 -0.75 4.35 4.45 2otmC1 LEU 14 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 2otmC1 LEU 14 HB3 0.00 -0.02 -0.11 -0.04 1.64 1.47 2otmC1 LEU 14 HG 0.01 0.10 -0.24 -0.04 1.64 1.46 2otmC1 LEU 14 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 2otmC1 LEU 14 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 2otmC1 GLU 15 H 0.01 0.18 0.12 -0.55 8.60 8.36 2otmC1 GLU 15 HA 0.00 0.12 0.80 -0.75 4.29 4.46 2otmC1 LEU 16 H 0.00 0.10 0.07 -0.55 8.37 7.99 2otmC1 LEU 16 HA 0.01 0.13 0.47 -0.75 4.35 4.20 2otmC1 LEU 16 HB2 0.00 -0.07 0.12 -0.04 1.64 1.65 2otmC1 LEU 16 HB3 0.01 0.12 0.01 -0.04 1.64 1.74 2otmC1 LEU 16 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 2otmC1 LEU 16 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 2otmC1 LEU 16 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 2otmC1 PRO 17 HA 0.01 0.01 0.48 -0.51 4.44 4.43 2otmC1 PRO 17 HB2 0.03 0.15 0.03 -0.04 2.28 2.46 2otmC1 PRO 17 HB3 0.04 -0.06 0.13 -0.04 2.02 2.09 2otmC1 PRO 17 HG2 0.05 0.01 -0.01 -0.04 2.03 2.04 2otmC1 PRO 17 HG3 0.06 0.08 0.04 -0.04 2.03 2.17 2otmC1 PRO 17 HD2 0.03 0.13 0.11 -0.04 3.68 3.90 2otmC1 PRO 17 HD3 0.03 0.20 0.17 -0.04 3.65 4.01 2otmC1 GLU 18 H -0.01 0.01 0.13 -0.55 8.60 8.18 2otmC1 GLU 18 HA -0.01 0.10 0.63 -0.75 4.29 4.25 2otmC1 VAL 19 H -0.01 0.11 0.09 -0.55 8.24 7.88 2otmC1 VAL 19 HA 0.02 0.06 0.36 -0.75 4.13 3.81 2otmC1 VAL 19 HB 0.01 -0.06 0.11 -0.04 2.12 2.14 2otmC1 VAL 19 HG13 0.04 0.03 -0.13 -0.04 0.97 0.87 2otmC1 VAL 19 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 2otmC1 ALA 20 H 0.01 0.10 0.16 -0.55 8.40 8.12 2otmC1 ALA 20 HA -0.16 0.03 0.42 -0.75 4.34 3.87 2otmC1 ALA 20 HB3 -0.14 0.01 0.07 -0.04 1.41 1.31 2otmC1 ALA 21 H -0.11 0.06 0.14 -0.55 8.40 7.94 2otmC1 ALA 21 HA -0.06 0.06 0.59 -0.75 4.34 4.18 2otmC1 ALA 21 HB3 -0.08 0.00 0.10 -0.04 1.41 1.40 2otmC1 ALA 22 H -0.13 0.10 0.17 -0.55 8.40 7.99 2otmC1 ALA 22 HA -0.09 0.05 0.46 -0.75 4.34 4.01 2otmC1 ALA 22 HB3 -0.79 -0.01 0.14 -0.04 1.41 0.70 2otmC1 LEU 23 H 0.25 0.12 0.13 -0.55 8.37 8.32 2otmC1 LEU 23 HA 0.02 0.19 0.74 -0.75 4.35 4.55 2otmC1 LEU 23 HB2 0.32 -0.03 0.06 -0.04 1.64 1.95 2otmC1 LEU 23 HB3 0.14 -0.03 0.13 -0.04 1.64 1.83 2otmC1 LEU 23 HG 0.20 0.06 0.01 -0.04 1.64 1.86 2otmC1 LEU 23 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 2otmC1 LEU 23 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.78 2otmC1 GLY 24 H -0.28 0.19 -0.21 -0.55 8.43 7.59 2otmC1 GLY 24 HA2 0.05 0.18 0.58 -0.51 4.01 4.30 2otmC1 GLY 24 HA3 0.24 0.01 0.19 -0.51 4.01 3.94 2otmC1 ASN 25 H 0.11 0.16 0.04 -0.55 8.53 8.29 2otmC1 ASN 25 HA -0.07 0.00 0.53 -0.75 4.76 4.47 2otmC1 ASN 25 HB2 0.04 0.00 0.17 -0.04 2.88 3.05 2otmC1 ASN 25 HB3 0.01 0.00 0.15 -0.04 2.79 2.90 2otmC1 ASN 25 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 2otmC1 ASN 25 HD22 0.02 -0.00 0.03 -0.04 7.74 7.74 2otmC1 TYR 26 H -0.36 0.50 -0.08 -0.55 8.29 7.79 2otmC1 TYR 26 HA -0.01 0.18 0.84 -0.75 4.56 4.81 2otmC1 TYR 26 HB2 0.00 0.06 0.03 -0.04 3.06 3.11 2otmC1 TYR 26 HB3 0.01 -0.01 -0.22 -0.04 2.98 2.71 2otmC1 TYR 26 HD2 0.02 0.13 -0.34 -0.04 7.15 6.91 2otmC1 TYR 26 HE2 0.05 0.05 -0.12 -0.04 6.85 6.79 2otmC1 GLU 27 H 0.13 0.13 0.13 -0.55 8.60 8.45 2otmC1 GLU 27 HA -0.08 0.17 0.66 -0.75 4.29 4.28 2otmC1 GLU 27 HB2 -0.04 0.00 0.08 -0.04 2.09 2.10 2otmC1 GLU 27 HB3 -0.20 0.10 0.15 -0.04 1.99 2.00 2otmC1 GLU 27 HG2 -0.03 -0.10 0.01 -0.04 2.34 2.19 2otmC1 GLU 27 HG3 -0.08 0.03 0.06 -0.04 2.34 2.31 2otmC1 PRO 28 HA 0.15 0.05 0.55 -0.51 4.44 4.67 2otmC1 PRO 28 HB2 0.15 0.06 0.04 -0.04 2.28 2.48 2otmC1 PRO 28 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 2otmC1 PRO 28 HG2 -0.08 0.05 0.09 -0.04 2.03 2.05 2otmC1 PRO 28 HG3 -0.00 0.05 0.10 -0.04 2.03 2.13 2otmC1 PRO 28 HD2 -0.17 0.09 0.29 -0.04 3.68 3.85 2otmC1 PRO 28 HD3 -0.09 0.13 0.26 -0.04 3.65 3.91 2otmC1 TYR 29 H -0.26 0.22 -0.11 -0.55 8.29 7.59 2otmC1 TYR 29 HA 0.00 0.12 0.39 -0.75 4.56 4.32 2otmC1 TYR 29 HB2 -0.01 0.07 0.13 -0.04 3.06 3.20 2otmC1 TYR 29 HB3 -0.01 0.10 -0.07 -0.04 2.98 2.97 2otmC1 TYR 29 HD2 0.01 0.01 -0.29 -0.04 7.15 6.83 2otmC1 TYR 29 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 2otmC1 SER 30 H 0.13 0.33 0.20 -0.55 8.46 8.58 2otmC1 SER 30 HA 0.04 0.13 0.44 -0.75 4.49 4.35 2otmC1 SER 30 HB2 0.03 -0.03 0.13 -0.04 3.95 4.05 2otmC1 SER 30 HB3 0.01 0.03 -0.01 -0.04 3.93 3.91 2otmC1 ILE 31 H 0.08 0.21 0.14 -0.55 8.25 8.13 2otmC1 ILE 31 HA 0.10 0.42 0.99 -0.75 4.18 4.94 2otmC1 ILE 31 HB 0.09 -0.07 0.04 -0.04 1.89 1.91 2otmC1 ILE 31 HG12 0.12 0.07 -0.18 -0.04 1.49 1.45 2otmC1 ILE 31 HG13 0.25 -0.14 -0.47 -0.04 1.21 0.80 2otmC1 ILE 31 HG23 0.07 -0.02 -0.31 -0.04 0.93 0.63 2otmC1 ILE 31 HD13 0.11 0.01 -0.11 -0.04 0.88 0.85 2otmC1 VAL 32 H 0.08 0.67 0.21 -0.55 8.24 8.65 2otmC1 VAL 32 HA 0.05 0.11 0.76 -0.75 4.13 4.30 2otmC1 VAL 32 HB 0.06 0.03 0.02 -0.04 2.12 2.18 2otmC1 VAL 32 HG13 0.08 0.01 0.06 -0.04 0.97 1.07 2otmC1 VAL 32 HG23 0.04 -0.01 -0.00 -0.04 0.95 0.94 2otmC1 GLY 33 H 0.04 0.15 0.07 -0.55 8.43 8.14 2otmC1 GLY 33 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 2otmC1 GLY 33 HA3 0.03 -0.00 0.50 -0.51 4.01 4.02 2otmC1 SER 34 H 0.03 0.12 0.27 -0.55 8.46 8.33 2otmC1 SER 34 HA 0.04 0.18 0.81 -0.75 4.49 4.77 2otmC1 SER 34 HB2 0.03 0.22 0.24 -0.04 3.95 4.40 2otmC1 SER 34 HB3 0.02 -0.04 0.10 -0.04 3.93 3.96 2otmC1 GLN 35 H 0.08 0.58 -0.13 -0.55 8.47 8.45 2otmC1 GLN 35 HA 0.19 0.31 0.99 -0.75 4.36 5.10 2otmC1 GLN 35 HB2 0.13 0.03 0.23 -0.04 2.15 2.51 2otmC1 GLN 35 HB3 0.28 0.03 0.02 -0.04 2.02 2.31 2otmC1 GLN 35 HG2 0.10 0.05 -0.06 -0.04 2.40 2.44 2otmC1 GLN 35 HG3 0.05 -0.15 -0.12 -0.04 2.39 2.13 2otmC1 GLN 35 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2otmC1 GLN 35 HE22 -0.03 -0.05 -0.00 -0.04 7.69 7.57 2otmC1 LEU 36 H 0.13 0.84 0.36 -0.55 8.37 9.16 2otmC1 LEU 36 HA 0.08 0.32 0.79 -0.75 4.35 4.78 2otmC1 LEU 36 HB2 0.02 -0.03 -0.08 -0.04 1.64 1.52 2otmC1 LEU 36 HB3 0.02 0.01 0.09 -0.04 1.64 1.71 2otmC1 LEU 36 HG -0.07 0.04 -0.05 -0.04 1.64 1.51 2otmC1 LEU 36 HD13 -0.10 0.04 -0.04 -0.04 0.93 0.79 2otmC1 LEU 36 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.64 2otmC1 THR 38 HA 0.05 -0.06 0.47 -0.75 4.39 4.10 2otmC1 THR 38 HB -0.01 0.07 0.22 -0.04 4.32 4.56 2otmC1 THR 38 HG23 -0.07 0.01 0.05 -0.04 1.22 1.17 2otmC1 SER 39 H 0.08 0.53 0.16 -0.55 8.46 8.69 2otmC1 SER 39 HA 0.14 0.05 0.66 -0.75 4.49 4.59 2otmC1 SER 39 HB2 0.21 0.04 0.12 -0.04 3.95 4.28 2otmC1 SER 39 HB3 0.10 -0.20 0.14 -0.04 3.93 3.92 2otmC1 GLY 40 H -0.09 0.01 0.08 -0.55 8.43 7.88 2otmC1 GLY 40 HA2 -1.50 0.15 0.27 -0.51 4.01 2.42 2otmC1 GLY 40 HA3 -0.65 -0.07 0.26 -0.51 4.01 3.05 2otmC1 GLN 41 H -0.54 0.49 0.40 -0.55 8.47 8.26 2otmC1 GLN 41 HA 0.01 0.14 1.01 -0.75 4.36 4.77 2otmC1 GLN 41 HB2 -0.14 -0.01 0.16 -0.04 2.15 2.12 2otmC1 GLN 41 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 2otmC1 GLN 41 HG2 -0.16 0.27 -0.01 -0.04 2.40 2.46 2otmC1 GLN 41 HG3 -0.06 -0.12 0.03 -0.04 2.39 2.20 2otmC1 GLN 41 HE21 0.08 -0.07 -0.07 -0.04 6.97 6.86 2otmC1 GLN 41 HE22 -0.01 0.22 -0.30 -0.04 7.69 7.56 2otmC1 PHE 42 H 0.32 0.15 0.22 -0.55 8.34 8.48 2otmC1 PHE 42 HA -0.11 0.28 0.74 -0.75 4.62 4.77 2otmC1 PHE 42 HB2 -0.41 -0.06 -0.01 -0.04 3.15 2.64 2otmC1 PHE 42 HB3 -0.46 0.02 -0.02 -0.04 3.06 2.56 2otmC1 PHE 42 HD2 -0.02 0.01 0.00 -0.04 7.28 7.24 2otmC1 PHE 42 HE2 0.03 0.10 -0.08 -0.04 7.38 7.39 2otmC1 PHE 42 HZ 0.03 -0.07 -0.08 -0.04 7.32 7.17 2otmC1 PRO 43 HA 0.05 0.18 0.43 -0.51 4.44 4.59 2otmC1 PRO 43 HB2 0.22 -0.05 0.23 -0.04 2.28 2.64 2otmC1 PRO 43 HB3 -0.03 0.22 0.20 -0.04 2.02 2.37 2otmC1 PRO 43 HG2 0.07 -0.09 0.23 -0.04 2.03 2.21 2otmC1 PRO 43 HG3 -0.02 -0.02 0.16 -0.04 2.03 2.11 2otmC1 PRO 43 HD2 0.08 0.12 0.26 -0.04 3.68 4.09 2otmC1 PRO 43 HD3 -0.05 0.24 0.20 -0.04 3.65 4.01 2otmC1 TYR 44 H 0.18 0.50 0.08 -0.55 8.29 8.51 2otmC1 TYR 44 HA 0.05 0.23 0.66 -0.75 4.56 4.74 2otmC1 TYR 44 HB2 0.05 0.08 0.06 -0.04 3.06 3.21 2otmC1 TYR 44 HB3 0.02 -0.13 -0.22 -0.04 2.98 2.61 2otmC1 TYR 44 HD2 0.04 -0.00 -0.42 -0.04 7.15 6.73 2otmC1 TYR 44 HE2 -0.11 0.03 -0.08 -0.04 6.85 6.65 2otmC1 LEU 45 H 0.15 0.71 0.24 -0.55 8.37 8.94 2otmC1 LEU 45 HA 0.08 0.13 0.74 -0.75 4.35 4.55 2otmC1 LEU 45 HB2 0.07 0.05 -0.07 -0.04 1.64 1.65 2otmC1 LEU 45 HB3 0.05 0.02 0.12 -0.04 1.64 1.79 2otmC1 LEU 45 HG 0.03 -0.01 -0.14 -0.04 1.64 1.48 2otmC1 LEU 45 HD13 0.04 -0.00 0.07 -0.04 0.93 1.00 2otmC1 LEU 45 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 2otmC1 GLN 46 H 0.04 0.20 0.11 -0.55 8.47 8.27 2otmC1 GLN 46 HA 0.01 0.04 0.34 -0.75 4.36 3.99 2otmC1 GLN 46 HB2 0.02 0.13 -0.18 -0.04 2.15 2.07 2otmC1 GLN 46 HB3 0.01 0.02 0.23 -0.04 2.02 2.23 2otmC1 GLN 46 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.32 2otmC1 GLN 46 HG3 0.01 0.03 -0.01 -0.04 2.39 2.38 2otmC1 GLN 46 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 2otmC1 GLN 46 HE22 0.00 0.01 0.04 -0.04 7.69 7.70 2otmC1 GLY 47 H 0.01 0.05 -0.32 -0.55 8.43 7.63 2otmC1 GLY 47 HA2 -0.17 0.00 0.20 -0.51 4.01 3.53 2otmC1 GLY 47 HA3 -0.06 0.10 0.35 -0.51 4.01 3.89 2otmC1 LYS 48 H 0.09 0.51 -0.49 -0.55 8.42 7.98 2otmC1 LYS 48 HA 0.11 0.15 0.90 -0.75 4.32 4.73 2otmC1 LYS 48 HB2 0.04 0.05 -0.03 -0.04 1.87 1.89 2otmC1 LYS 48 HB3 0.04 0.03 0.05 -0.04 1.79 1.88 2otmC1 LEU 49 H 0.12 0.19 0.09 -0.55 8.37 8.22 2otmC1 LEU 49 HA -0.19 0.09 0.49 -0.75 4.35 3.99 2otmC1 LEU 49 HB2 -0.26 -0.00 0.03 -0.04 1.64 1.37 2otmC1 LEU 49 HB3 -0.04 0.01 0.14 -0.04 1.64 1.71 2otmC1 LEU 49 HG -0.05 -0.03 -0.32 -0.04 1.64 1.20 2otmC1 LEU 49 HD13 -0.26 0.02 -0.05 -0.04 0.93 0.60 2otmC1 LEU 49 HD23 -0.09 0.00 -0.05 -0.04 0.89 0.71 2otmC1 LEU 50 H -0.01 0.61 0.37 -0.55 8.37 8.79 2otmC1 LEU 50 HA -0.12 0.08 0.21 -0.75 4.35 3.77 2otmC1 LEU 50 HB2 -0.01 0.16 0.16 -0.04 1.64 1.92 2otmC1 LEU 50 HB3 -0.66 -0.06 -0.07 -0.04 1.64 0.81 2otmC1 LEU 50 HG -0.19 -0.03 0.03 -0.04 1.64 1.40 2otmC1 LEU 50 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 2otmC1 LEU 50 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2otmC1 TYR 51 H 0.06 0.17 -0.10 -0.55 8.29 7.87 2otmC1 TYR 51 HA -0.15 0.18 0.89 -0.75 4.56 4.72 2otmC1 TYR 51 HB2 -0.20 -0.05 0.19 -0.04 3.06 2.96 2otmC1 TYR 51 HB3 -0.60 -0.04 -0.03 -0.04 2.98 2.27 2otmC1 TYR 51 HD2 -0.60 -0.01 -0.04 -0.04 7.15 6.46 2otmC1 TYR 51 HE2 -0.07 -0.02 -0.07 -0.04 6.85 6.66 2otmC1 GLN 52 H 0.29 0.27 0.00 -0.55 8.47 8.48 2otmC1 GLN 52 HA 0.13 0.31 0.88 -0.75 4.36 4.93 2otmC1 GLN 52 HB2 0.10 -0.05 0.12 -0.04 2.15 2.28 2otmC1 GLN 52 HB3 0.08 0.03 0.03 -0.04 2.02 2.12 2otmC1 GLN 52 HG2 0.04 0.16 -0.16 -0.04 2.40 2.39 2otmC1 GLN 52 HG3 0.04 -0.11 -0.55 -0.04 2.39 1.72 2otmC1 GLN 52 HE21 0.01 -0.08 0.01 -0.04 6.97 6.87 2otmC1 GLN 52 HE22 0.00 0.40 -0.02 -0.04 7.69 8.04 2otmC1 GLY 53 H 0.18 0.48 0.05 -0.55 8.43 8.60 2otmC1 GLY 53 HA2 0.11 0.05 0.28 -0.51 4.01 3.94 2otmC1 GLY 53 HA3 0.18 0.04 0.68 -0.51 4.01 4.41 2otmC1 GLN 54 H 0.11 0.10 0.17 -0.55 8.47 8.31 2otmC1 GLN 54 HA 0.13 0.41 0.92 -0.75 4.36 5.06 2otmC1 GLN 54 HB2 0.09 0.09 -0.19 -0.04 2.15 2.10 2otmC1 GLN 54 HB3 0.08 -0.14 0.06 -0.04 2.02 1.98 2otmC1 GLN 54 HG2 0.13 -0.00 -0.25 -0.04 2.40 2.24 2otmC1 GLN 54 HG3 0.08 0.06 -0.50 -0.04 2.39 1.99 2otmC1 GLN 54 HE21 0.07 -0.00 -0.09 -0.04 6.97 6.90 2otmC1 GLN 54 HE22 0.05 0.06 -0.24 -0.04 7.69 7.53 2otmC1 LEU 55 H 0.11 0.92 0.48 -0.55 8.37 9.33 2otmC1 LEU 55 HA 0.17 0.06 0.56 -0.75 4.35 4.39 2otmC1 LEU 55 HB2 0.09 0.14 0.18 -0.04 1.64 2.00 2otmC1 LEU 55 HB3 0.08 -0.05 0.17 -0.04 1.64 1.80 2otmC1 LEU 55 HG 0.10 -0.03 -0.14 -0.04 1.64 1.53 2otmC1 LEU 55 HD13 0.10 0.00 -0.12 -0.04 0.93 0.87 2otmC1 LEU 55 HD23 0.11 0.00 -0.13 -0.04 0.89 0.83 2otmC1 GLY 56 H 0.09 0.81 0.34 -0.55 8.43 9.12 2otmC1 GLY 56 HA2 0.04 -0.01 0.36 -0.51 4.01 3.89 2otmC1 GLY 56 HA3 0.07 0.10 0.63 -0.51 4.01 4.30 2otmC1 ALA 57 H 0.02 0.21 -0.51 -0.55 8.40 7.57 2otmC1 ALA 57 HA -0.17 0.21 0.86 -0.75 4.34 4.48 2otmC1 ALA 57 HB3 -0.09 -0.01 0.01 -0.04 1.41 1.28 2otmC1 ASP 58 H -0.04 0.50 0.31 -0.55 8.40 8.62 2otmC1 ASP 58 HA -0.21 0.24 0.87 -0.75 4.63 4.77 2otmC1 ASP 58 HB2 -0.28 -0.11 0.07 -0.04 2.71 2.34 2otmC1 ASP 58 HB3 -0.54 0.10 0.07 -0.04 2.70 2.29 2otmC1 TYR 59 H 0.03 0.20 0.17 -0.55 8.29 8.14 2otmC1 TYR 59 HA 0.07 0.21 0.84 -0.75 4.56 4.92 2otmC1 TYR 59 HB2 0.07 -0.06 -0.10 -0.04 3.06 2.93 2otmC1 TYR 59 HB3 0.10 -0.02 -0.06 -0.04 2.98 2.96 2otmC1 TYR 59 HD2 0.13 -0.06 -0.20 -0.04 7.15 6.98 2otmC1 TYR 59 HE2 0.07 0.04 -0.36 -0.04 6.85 6.56 2otmC1 THR 60 H 0.18 0.17 0.12 -0.55 8.28 8.20 2otmC1 THR 60 HA 0.07 0.19 0.62 -0.75 4.39 4.52 2otmC1 THR 60 HB 0.06 -0.03 0.17 -0.04 4.32 4.48 2otmC1 THR 60 HG23 0.05 0.07 0.00 -0.04 1.22 1.30 2otmC1 VAL 61 H 0.06 0.24 0.16 -0.55 8.24 8.15 2otmC1 VAL 61 HA 0.08 0.09 0.37 -0.75 4.13 3.91 2otmC1 VAL 61 HB 0.04 0.03 0.11 -0.04 2.12 2.26 2otmC1 VAL 61 HG13 0.06 0.03 -0.13 -0.04 0.97 0.89 2otmC1 VAL 61 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 2otmC1 SER 62 H 0.05 0.09 -0.12 -0.55 8.46 7.94 2otmC1 SER 62 HA 0.02 0.15 0.41 -0.75 4.49 4.31 2otmC1 SER 62 HB2 -0.01 0.10 0.04 -0.04 3.95 4.04 2otmC1 SER 62 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99 2otmC1 GLU 63 H 0.10 -0.00 -0.34 -0.55 8.60 7.81 2otmC1 GLU 63 HA 0.12 0.13 0.53 -0.75 4.29 4.31 2otmC1 GLU 63 HB2 0.24 -0.06 0.12 -0.04 2.09 2.36 2otmC1 GLU 63 HB3 0.30 0.08 0.01 -0.04 1.99 2.34 2otmC1 GLU 63 HG2 0.22 0.11 0.02 -0.04 2.34 2.65 2otmC1 GLU 63 HG3 0.15 -0.10 0.01 -0.04 2.34 2.36 2otmC1 GLY 64 H 0.06 0.53 -0.12 -0.55 8.43 8.35 2otmC1 GLY 64 HA2 -0.17 0.02 0.39 -0.51 4.01 3.74 2otmC1 GLY 64 HA3 -0.00 0.03 0.26 -0.51 4.01 3.79 2otmC1 TYR 65 H 0.13 0.54 -0.17 -0.55 8.29 8.24 2otmC1 TYR 65 HA -0.05 0.25 0.66 -0.75 4.56 4.66 2otmC1 TYR 65 HB2 -0.01 0.01 0.10 -0.04 3.06 3.12 2otmC1 TYR 65 HB3 -0.02 0.14 0.17 -0.04 2.98 3.23 2otmC1 TYR 65 HD2 -0.01 0.13 -0.16 -0.04 7.15 7.07 2otmC1 TYR 65 HE2 0.00 0.02 -0.17 -0.04 6.85 6.66 2otmC1 ALA 66 H 0.11 0.47 -0.13 -0.55 8.40 8.30 2otmC1 ALA 66 HA 0.08 0.05 0.46 -0.75 4.34 4.17 2otmC1 ALA 66 HB3 0.09 0.03 0.13 -0.04 1.41 1.62 2otmC1 ALA 67 H -0.44 0.48 -0.24 -0.55 8.40 7.65 2otmC1 ALA 67 HA -0.67 0.02 0.40 -0.75 4.34 3.33 2otmC1 ALA 67 HB3 -0.91 0.02 0.08 -0.04 1.41 0.55 2otmC1 CYS 68 H -0.23 0.65 -0.07 -0.55 8.50 8.31 2otmC1 CYS 68 HA -0.14 0.01 0.41 -0.75 4.58 4.10 2otmC1 CYS 68 HB2 -0.21 0.19 0.13 -0.04 2.97 3.04 2otmC1 CYS 68 HB3 -0.14 -0.11 -0.02 -0.04 2.97 2.66 2otmC1 ARG 69 H -0.23 0.56 -0.27 -0.55 8.46 7.97 2otmC1 ARG 69 HA -0.13 0.13 0.36 -0.75 4.34 3.94 2otmC1 ARG 69 HB2 -0.26 0.03 0.13 -0.04 1.90 1.76 2otmC1 ARG 69 HB3 -0.07 0.12 0.16 -0.04 1.80 1.97 2otmC1 ARG 69 HG2 -0.01 -0.04 -0.13 -0.04 1.67 1.44 2otmC1 ARG 69 HG3 -0.05 0.03 0.07 -0.04 1.67 1.68 2otmC1 ARG 69 HD2 0.11 -0.03 -0.00 -0.04 3.22 3.26 2otmC1 ARG 69 HD3 0.07 -0.02 0.00 -0.04 3.22 3.23 2otmC1 LEU 70 H -0.07 0.54 -0.13 -0.55 8.37 8.15 2otmC1 LEU 70 HA 0.02 0.04 0.39 -0.75 4.35 4.04 2otmC1 LEU 70 HB2 0.07 0.04 0.09 -0.04 1.64 1.80 2otmC1 LEU 70 HB3 0.03 0.03 0.15 -0.04 1.64 1.81 2otmC1 LEU 70 HG 0.09 -0.08 -0.24 -0.04 1.64 1.37 2otmC1 LEU 70 HD13 0.07 0.03 0.04 -0.04 0.93 1.03 2otmC1 LEU 70 HD23 0.18 -0.02 -0.25 -0.04 0.89 0.76 2otmC1 ALA 71 H -0.06 0.63 -0.11 -0.55 8.40 8.31 2otmC1 ALA 71 HA 0.01 0.16 0.14 -0.75 4.34 3.90 2otmC1 ALA 71 HB3 -0.09 0.03 -0.09 -0.04 1.41 1.22 2otmC1 THR 72 H -0.06 0.50 -0.39 -0.55 8.28 7.78 2otmC1 THR 72 HA -0.04 -0.01 0.41 -0.75 4.39 3.99 2otmC1 THR 72 HB -0.05 0.17 0.16 -0.04 4.32 4.56 2otmC1 THR 72 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.09 2otmC1 LEU 73 H -0.01 0.60 -0.07 -0.55 8.37 8.35 2otmC1 LEU 73 HA 0.02 -0.01 0.48 -0.75 4.35 4.09 2otmC1 LEU 73 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 2otmC1 LEU 73 HB3 0.03 0.15 0.17 -0.04 1.64 1.94 2otmC1 LEU 73 HG 0.02 -0.03 -0.07 -0.04 1.64 1.52 2otmC1 LEU 73 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2otmC1 LEU 73 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 2otmC1 ASN 74 H 0.03 0.56 -0.19 -0.55 8.53 8.39 2otmC1 ASN 74 HA 0.05 0.01 0.57 -0.75 4.76 4.64 2otmC1 ASN 74 HB2 0.07 0.22 0.25 -0.04 2.88 3.37 2otmC1 ASN 74 HB3 0.11 -0.12 0.08 -0.04 2.79 2.81 2otmC1 ASN 74 HD21 0.15 0.35 0.24 -0.04 7.03 7.72 2otmC1 ASN 74 HD22 0.08 0.45 0.19 -0.04 7.74 8.43 2otmC1 ALA 75 H -0.00 0.51 -0.11 -0.55 8.40 8.25 2otmC1 ALA 75 HA -0.01 0.03 0.45 -0.75 4.34 4.06 2otmC1 ALA 75 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 2otmC1 ILE 76 H 0.02 0.67 -0.14 -0.55 8.25 8.26 2otmC1 ILE 76 HA 0.07 0.00 0.44 -0.75 4.18 3.94 2otmC1 ILE 76 HB 0.06 0.12 0.13 -0.04 1.89 2.16 2otmC1 ILE 76 HG12 0.31 -0.05 -0.04 -0.04 1.49 1.68 2otmC1 ILE 76 HG13 0.08 0.11 0.00 -0.04 1.21 1.36 2otmC1 ILE 76 HG23 0.12 -0.03 -0.14 -0.04 0.93 0.84 2otmC1 ILE 76 HD13 0.14 -0.02 -0.14 -0.04 0.88 0.82 2otmC1 ALA 77 H 0.03 0.59 -0.17 -0.55 8.40 8.30 2otmC1 ALA 77 HA 0.01 -0.05 0.44 -0.75 4.34 3.99 2otmC1 ALA 77 HB3 0.02 0.06 0.09 -0.04 1.41 1.54 2otmC1 GLN 78 H 0.02 0.47 -0.31 -0.55 8.47 8.11 2otmC1 GLN 78 HA 0.02 -0.03 0.41 -0.75 4.36 4.02 2otmC1 GLN 78 HB2 0.03 0.03 0.13 -0.04 2.15 2.31 2otmC1 GLN 78 HB3 0.00 0.21 0.18 -0.04 2.02 2.37 2otmC1 GLN 78 HG2 0.08 0.11 0.02 -0.04 2.40 2.57 2otmC1 GLN 78 HG3 0.08 -0.05 -0.15 -0.04 2.39 2.23 2otmC1 GLN 78 HE21 0.16 -0.02 -0.01 -0.04 6.97 7.06 2otmC1 GLN 78 HE22 0.20 -0.04 0.01 -0.04 7.69 7.82 2otmC1 LEU 79 H -0.02 0.53 -0.10 -0.55 8.37 8.23 2otmC1 LEU 79 HA -0.15 0.03 0.40 -0.75 4.35 3.87 2otmC1 LEU 79 HB2 0.02 0.09 0.10 -0.04 1.64 1.80 2otmC1 LEU 79 HB3 -0.04 -0.08 -0.05 -0.04 1.64 1.44 2otmC1 LEU 79 HG -0.06 0.20 -0.01 -0.04 1.64 1.73 2otmC1 LEU 79 HD13 -0.11 -0.03 -0.10 -0.04 0.93 0.65 2otmC1 LEU 79 HD23 -0.11 -0.00 -0.14 -0.04 0.89 0.60 2otmC1 LYS 80 H -0.00 0.63 -0.22 -0.55 8.42 8.28 2otmC1 LYS 80 HA -0.00 -0.08 0.20 -0.75 4.32 3.69 2otmC1 LYS 80 HB2 0.02 0.00 0.04 -0.04 1.87 1.89 2otmC1 LYS 80 HB3 0.00 0.14 0.10 -0.04 1.79 1.99 2otmC1 LYS 80 HG2 -0.00 0.04 -0.18 -0.04 1.46 1.27 2otmC1 LYS 80 HG3 -0.00 -0.07 -0.10 -0.04 1.46 1.25 2otmC1 LYS 80 HD2 -0.01 -0.12 -0.00 -0.04 1.69 1.51 2otmC1 LYS 80 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 2otmC1 LYS 80 HE2 -0.01 -0.06 0.03 -0.04 2.99 2.91 2otmC1 LYS 80 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 2otmC1 GLN 81 H -0.03 0.56 -0.17 -0.55 8.47 8.28 2otmC1 GLN 81 HA -0.01 -0.02 0.43 -0.75 4.36 4.01 2otmC1 GLN 81 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 2otmC1 GLN 81 HB3 -0.01 0.21 0.14 -0.04 2.02 2.33 2otmC1 GLN 81 HG2 0.11 0.02 -0.30 -0.04 2.40 2.19 2otmC1 GLN 81 HG3 0.05 -0.06 0.03 -0.04 2.39 2.36 2otmC1 GLN 81 HE21 0.04 -0.01 -0.00 -0.04 6.97 6.95 2otmC1 GLN 81 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 2otmC1 ALA 82 H -0.23 0.43 -0.33 -0.55 8.40 7.72 2otmC1 ALA 82 HA -0.30 0.02 0.50 -0.75 4.34 3.81 2otmC1 ALA 82 HB3 -1.00 0.00 0.03 -0.04 1.41 0.39 2otmC1 CYS 83 H -0.10 0.35 -0.18 -0.55 8.50 8.02 2otmC1 CYS 83 HA -0.04 0.23 0.97 -0.75 4.58 4.98 2otmC1 CYS 83 HB2 -0.01 -0.08 0.04 -0.04 2.97 2.88 2otmC1 CYS 83 HB3 -0.06 -0.01 -0.19 -0.04 2.97 2.68 2otmC1 GLY 84 H -0.03 0.75 -0.05 -0.55 8.43 8.55 2otmC1 GLY 84 HA2 -0.01 0.04 0.36 -0.51 4.01 3.89 2otmC1 GLY 84 HA3 -0.00 0.05 0.44 -0.51 4.01 3.98 2otmC1 GLU 85 H 0.00 0.59 -0.01 -0.55 8.60 8.63 2otmC1 GLU 85 HA 0.00 0.12 0.86 -0.75 4.29 4.52 2otmC1 GLU 85 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 2otmC1 GLU 85 HB3 0.01 -0.11 0.05 -0.04 1.99 1.90 2otmC1 GLU 85 HG2 0.00 0.04 -0.10 -0.04 2.34 2.24 2otmC1 GLU 85 HG3 0.00 0.01 -0.00 -0.04 2.34 2.31 2otmC1 LEU 86 H 0.01 0.18 0.10 -0.55 8.37 8.11 2otmC1 LEU 86 HA 0.09 0.16 0.34 -0.75 4.35 4.18 2otmC1 LEU 86 HB2 -0.02 -0.12 0.09 -0.04 1.64 1.55 2otmC1 LEU 86 HB3 0.17 0.10 0.04 -0.04 1.64 1.92 2otmC1 LEU 86 HG 0.03 -0.02 -0.05 -0.04 1.64 1.56 2otmC1 LEU 86 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 2otmC1 LEU 86 HD23 0.17 0.05 -0.15 -0.04 0.89 0.91 2otmC1 SER 87 H 0.02 0.00 -0.24 -0.55 8.46 7.70 2otmC1 SER 87 HA 0.06 0.20 0.53 -0.75 4.49 4.52 2otmC1 SER 87 HB2 0.02 0.08 0.01 -0.04 3.95 4.03 2otmC1 SER 87 HB3 0.01 -0.03 0.09 -0.04 3.93 3.97 2otmC1 ARG 88 H 0.04 0.33 -0.41 -0.55 8.46 7.87 2otmC1 ARG 88 HA 0.03 0.00 0.49 -0.75 4.34 4.10 2otmC1 ARG 88 HB2 0.02 0.22 0.10 -0.04 1.90 2.20 2otmC1 ARG 88 HB3 0.02 0.00 0.02 -0.04 1.80 1.80 2otmC1 ARG 88 HG2 0.02 0.00 0.07 -0.04 1.67 1.72 2otmC1 ARG 88 HG3 0.02 0.00 0.10 -0.04 1.67 1.74 2otmC1 ARG 88 HD2 0.01 -0.08 0.10 -0.04 3.22 3.21 2otmC1 ARG 88 HD3 0.01 0.34 0.19 -0.04 3.22 3.72 2otmC1 ILE 89 H 0.08 0.39 -0.39 -0.55 8.25 7.78 2otmC1 ILE 89 HA 0.03 0.07 0.60 -0.75 4.18 4.13 2otmC1 ILE 89 HB 0.13 0.14 0.10 -0.04 1.89 2.23 2otmC1 ILE 89 HG12 -0.01 -0.00 -0.12 -0.04 1.49 1.33 2otmC1 ILE 89 HG13 0.05 -0.09 -0.08 -0.04 1.21 1.05 2otmC1 ILE 89 HG23 -0.08 -0.01 -0.28 -0.04 0.93 0.52 2otmC1 ILE 89 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 2otmC1 LYS 90 H 0.04 0.51 0.44 -0.55 8.42 8.86 2otmC1 LYS 90 HA 0.05 0.07 0.55 -0.75 4.32 4.23 2otmC1 LYS 90 HB2 0.04 0.02 0.09 -0.04 1.87 1.98 2otmC1 LYS 90 HB3 0.03 -0.06 0.01 -0.04 1.79 1.73 2otmC1 LYS 90 HG2 0.03 -0.00 0.04 -0.04 1.46 1.48 2otmC1 LYS 90 HG3 0.03 -0.03 0.07 -0.04 1.46 1.48 2otmC1 LYS 90 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 2otmC1 LYS 90 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 2otmC1 LYS 90 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 2otmC1 LYS 90 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 2otmC1 GLN 91 H 0.05 0.24 0.20 -0.55 8.47 8.41 2otmC1 GLN 91 HA 0.02 0.29 0.47 -0.75 4.36 4.38 2otmC1 GLN 91 HB2 0.08 0.16 -0.07 -0.04 2.15 2.27 2otmC1 GLN 91 HB3 0.05 0.12 0.12 -0.04 2.02 2.27 2otmC1 GLN 91 HG2 0.06 -0.06 -0.14 -0.04 2.40 2.22 2otmC1 GLN 91 HG3 0.18 -0.16 0.00 -0.04 2.39 2.37 2otmC1 GLN 91 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.85 2otmC1 GLN 91 HE22 -0.03 -0.05 -0.03 -0.04 7.69 7.54 2otmC1 ILE 92 H -0.10 0.82 0.23 -0.55 8.25 8.64 2otmC1 ILE 92 HA -0.16 0.10 0.96 -0.75 4.18 4.32 2otmC1 ILE 92 HB -0.20 0.05 0.18 -0.04 1.89 1.88 2otmC1 ILE 92 HG12 -0.79 0.05 -0.05 -0.04 1.49 0.66 2otmC1 ILE 92 HG13 -0.94 -0.04 -0.01 -0.04 1.21 0.17 2otmC1 ILE 92 HG23 -0.22 -0.03 -0.09 -0.04 0.93 0.54 2otmC1 ILE 92 HD13 -0.52 -0.01 -0.07 -0.04 0.88 0.23 2otmC1 TYR 93 H -0.10 0.27 0.10 -0.55 8.29 8.01 2otmC1 TYR 93 HA 0.03 0.27 0.49 -0.75 4.56 4.59 2otmC1 TYR 93 HB2 -0.00 -0.06 0.09 -0.04 3.06 3.04 2otmC1 TYR 93 HB3 0.01 -0.01 -0.01 -0.04 2.98 2.93 2otmC1 TYR 93 HD2 -0.02 -0.02 -0.16 -0.04 7.15 6.91 2otmC1 TYR 93 HE2 -0.03 0.03 -0.27 -0.04 6.85 6.53 2otmC1 ARG 94 H -0.28 0.34 -0.00 -0.55 8.46 7.97 2otmC1 ARG 94 HA -0.00 0.29 0.84 -0.75 4.34 4.72 2otmC1 ARG 94 HB2 -0.13 -0.01 -0.31 -0.04 1.90 1.41 2otmC1 ARG 94 HB3 -0.49 -0.06 -0.03 -0.04 1.80 1.18 2otmC1 ARG 94 HG2 -0.72 -0.05 -0.18 -0.04 1.67 0.67 2otmC1 ARG 94 HG3 -0.18 0.04 -0.37 -0.04 1.67 1.13 2otmC1 ARG 94 HD2 -0.08 0.07 -0.24 -0.04 3.22 2.93 2otmC1 ARG 94 HD3 -0.08 -0.01 -0.08 -0.04 3.22 3.01 2otmC1 LEU 95 H 0.02 0.60 0.31 -0.55 8.37 8.75 2otmC1 LEU 95 HA 0.02 0.25 0.88 -0.75 4.35 4.75 2otmC1 LEU 95 HB2 -0.33 0.03 -0.01 -0.04 1.64 1.30 2otmC1 LEU 95 HB3 -0.06 0.05 0.12 -0.04 1.64 1.70 2otmC1 LEU 95 HG -0.02 -0.07 -0.32 -0.04 1.64 1.19 2otmC1 LEU 95 HD13 -0.06 0.03 -0.05 -0.04 0.93 0.80 2otmC1 LEU 95 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 2otmC1 GLU 96 H 0.21 0.73 0.28 -0.55 8.60 9.27 2otmC1 GLU 96 HA -0.02 0.10 0.87 -0.75 4.29 4.50 2otmC1 GLU 96 HB2 0.42 0.00 0.05 -0.04 2.09 2.52 2otmC1 GLU 96 HB3 0.45 0.01 -0.02 -0.04 1.99 2.39 2otmC1 GLU 96 HG2 -0.04 0.07 -0.12 -0.04 2.34 2.20 2otmC1 GLU 96 HG3 0.16 -0.06 -0.56 -0.04 2.34 1.85 2otmC1 GLY 97 H 0.02 0.26 0.22 -0.55 8.43 8.39 2otmC1 GLY 97 HA2 0.22 0.30 1.13 -0.51 4.01 5.15 2otmC1 GLY 97 HA3 0.09 -0.04 0.30 -0.51 4.01 3.86 2otmC1 VAL 98 H 0.17 0.71 0.41 -0.55 8.24 8.98 2otmC1 VAL 98 HA 0.31 0.23 1.00 -0.75 4.13 4.92 2otmC1 VAL 98 HB 0.11 -0.05 0.06 -0.04 2.12 2.20 2otmC1 VAL 98 HG13 0.09 -0.00 -0.24 -0.04 0.97 0.78 2otmC1 VAL 98 HG23 0.24 0.01 -0.19 -0.04 0.95 0.97 2otmC1 LEU 99 H 0.13 0.59 0.39 -0.55 8.37 8.93 2otmC1 LEU 99 HA 0.04 0.34 1.09 -0.75 4.35 5.07 2otmC1 LEU 99 HB2 0.07 -0.02 0.06 -0.04 1.64 1.72 2otmC1 LEU 99 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.63 2otmC1 LEU 99 HG 0.03 0.12 -0.17 -0.04 1.64 1.58 2otmC1 LEU 99 HD13 0.10 -0.02 -0.19 -0.04 0.93 0.78 2otmC1 LEU 99 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.78 2otmC1 ASN 100 H 0.04 0.63 0.34 -0.55 8.53 9.01 2otmC1 ASN 100 HA 0.03 0.26 1.00 -0.75 4.76 5.29 2otmC1 ASN 100 HB2 0.05 0.06 0.05 -0.04 2.88 3.00 2otmC1 ASN 100 HB3 0.07 0.08 0.32 -0.04 2.79 3.22 2otmC1 ASN 100 HD21 0.06 -0.02 -0.09 -0.04 7.03 6.93 2otmC1 ASN 100 HD22 0.07 0.08 -0.13 -0.04 7.74 7.72 2otmC1 VAL 101 H -0.00 0.32 0.14 -0.55 8.24 8.14 2otmC1 VAL 101 HA 0.05 0.03 0.97 -0.75 4.13 4.42 2otmC1 VAL 101 HB -0.17 0.03 0.02 -0.04 2.12 1.97 2otmC1 VAL 101 HG13 -0.04 0.04 -0.08 -0.04 0.97 0.84 2otmC1 VAL 101 HG23 -0.11 -0.01 -0.30 -0.04 0.95 0.49 2otmC1 HIS 102 H 0.15 0.67 0.29 -0.55 8.41 8.97 2otmC1 HIS 102 HA 0.00 0.08 0.58 -0.75 4.63 4.54 2otmC1 HIS 102 HB2 0.02 -0.00 0.03 -0.04 3.26 3.26 2otmC1 HIS 102 HB3 0.02 -0.03 0.08 -0.04 3.20 3.23 2otmC1 HIS 102 HD2 0.01 0.04 0.01 -0.04 6.97 6.98 2otmC1 HIS 102 HE1 0.01 0.06 0.00 -0.04 7.75 7.78 2otmC1 GLN 103 H -0.68 0.14 0.18 -0.55 8.47 7.56 2otmC1 GLN 103 HA -0.10 0.15 0.29 -0.75 4.36 3.95 2otmC1 GLN 103 HB2 -0.10 0.04 0.07 -0.04 2.15 2.12 2otmC1 GLN 103 HB3 -0.18 0.04 0.14 -0.04 2.02 1.98 2otmC1 SER 104 H 0.22 0.01 -0.34 -0.55 8.46 7.80 2otmC1 SER 104 HA 0.08 0.11 0.41 -0.75 4.49 4.33 2otmC1 SER 104 HB2 0.11 0.01 0.11 -0.04 3.95 4.15 2otmC1 SER 104 HB3 0.25 -0.01 0.06 -0.04 3.93 4.18 2otmC1 CYS 105 H 0.09 0.62 -0.46 -0.55 8.50 8.20 2otmC1 CYS 105 HA 0.08 0.10 0.91 -0.75 4.58 4.91 2otmC1 CYS 105 HB2 0.10 -0.02 -0.12 -0.04 2.97 2.89 2otmC1 CYS 105 HB3 0.10 0.18 0.07 -0.04 2.97 3.27 2otmC1 ILE 106 H 0.08 0.18 0.10 -0.55 8.25 8.06 2otmC1 ILE 106 HA 0.24 0.28 0.90 -0.75 4.18 4.85 2otmC1 ILE 106 HB 0.11 0.01 0.21 -0.04 1.89 2.18 2otmC1 ILE 106 HG12 0.05 0.01 0.01 -0.04 1.49 1.51 2otmC1 ILE 106 HG13 0.05 -0.03 -0.09 -0.04 1.21 1.09 2otmC1 ILE 106 HG23 0.07 0.03 -0.10 -0.04 0.93 0.89 2otmC1 ILE 106 HD13 0.03 0.01 0.00 -0.04 0.88 0.89 2otmC1 GLU 107 H 0.12 0.11 -0.09 -0.55 8.60 8.19 2otmC1 GLU 107 HA 0.03 0.22 0.62 -0.75 4.29 4.40 2otmC1 GLU 107 HB2 0.07 -0.02 0.07 -0.04 2.09 2.17 2otmC1 GLU 107 HB3 0.05 -0.02 0.19 -0.04 1.99 2.16 2otmC1 GLU 107 HG2 0.05 -0.07 0.05 -0.04 2.34 2.34 2otmC1 GLU 107 HG3 0.04 0.03 0.05 -0.04 2.34 2.41 2otmC1 HIS 108 H 0.39 0.20 -0.61 -0.55 8.41 7.84 2otmC1 HIS 108 HA 0.03 -0.03 0.33 -0.75 4.63 4.20 2otmC1 HIS 108 HB2 0.02 0.03 -0.04 -0.04 3.26 3.24 2otmC1 HIS 108 HB3 0.04 -0.01 -0.05 -0.04 3.20 3.13 2otmC1 HIS 108 HD2 0.02 0.04 -0.22 -0.04 6.97 6.76 2otmC1 HIS 108 HE1 0.01 0.03 0.01 -0.04 7.75 7.76 2otmC1 PRO 109 HA -0.11 0.11 0.50 -0.51 4.44 4.43 2otmC1 PRO 109 HB2 -0.09 0.02 -0.03 -0.04 2.28 2.14 2otmC1 PRO 109 HB3 -0.12 0.09 0.04 -0.04 2.02 1.99 2otmC1 PRO 109 HG2 -0.21 0.09 0.04 -0.04 2.03 1.91 2otmC1 PRO 109 HG3 -0.41 0.08 -0.01 -0.04 2.03 1.65 2otmC1 PRO 109 HD2 -0.16 0.07 -0.06 -0.04 3.68 3.49 2otmC1 PRO 109 HD3 -0.80 0.07 -0.04 -0.04 3.65 2.84 2otmC1 LYS 110 H -0.01 0.26 -0.33 -0.55 8.42 7.79 2otmC1 LYS 110 HA 0.06 0.09 0.41 -0.75 4.32 4.12 2otmC1 LYS 110 HB2 0.05 0.11 0.11 -0.04 1.87 2.10 2otmC1 LYS 110 HB3 0.06 -0.03 -0.02 -0.04 1.79 1.77 2otmC1 LYS 110 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 2otmC1 LYS 110 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 2otmC1 LYS 110 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.61 2otmC1 LYS 110 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2otmC1 LYS 110 HE2 0.00 0.02 0.00 -0.04 2.99 2.97 2otmC1 LYS 110 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 2otmC1 ALA 111 H 0.07 0.25 -0.13 -0.55 8.40 8.04 2otmC1 ALA 111 HA 0.12 0.01 0.39 -0.75 4.34 4.11 2otmC1 ALA 111 HB3 0.05 0.01 -0.03 -0.04 1.41 1.40 2otmC1 LEU 112 H 0.01 0.59 -0.19 -0.55 8.37 8.24 2otmC1 LEU 112 HA -0.06 0.01 0.28 -0.75 4.35 3.82 2otmC1 LEU 112 HB2 0.00 0.02 0.03 -0.04 1.64 1.66 2otmC1 LEU 112 HB3 -0.02 0.11 0.05 -0.04 1.64 1.74 2otmC1 LEU 112 HG -0.02 -0.04 -0.02 -0.04 1.64 1.52 2otmC1 LEU 112 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2otmC1 LEU 112 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.82 2otmC1 ASP 113 H 0.02 0.38 -0.45 -0.55 8.40 7.80 2otmC1 ASP 113 HA 0.01 -0.03 0.52 -0.75 4.63 4.38 2otmC1 ASP 113 HB2 0.18 0.25 0.13 -0.04 2.71 3.23 2otmC1 ASP 113 HB3 0.19 -0.06 0.03 -0.04 2.70 2.82 2otmC1 GLY 114 H -0.34 0.58 -0.31 -0.55 8.43 7.81 2otmC1 GLY 114 HA2 -1.72 0.00 0.46 -0.51 4.01 2.24 2otmC1 GLY 114 HA3 -0.87 0.21 0.37 -0.51 4.01 3.21 2otmC1 ALA 115 H -0.19 0.31 -0.30 -0.55 8.40 7.67 2otmC1 ALA 115 HA -0.12 0.10 0.45 -0.75 4.34 4.02 2otmC1 ALA 115 HB3 -0.09 0.03 0.04 -0.04 1.41 1.35 2otmC1 SER 116 H -0.03 0.38 0.04 -0.55 8.46 8.30 2otmC1 SER 116 HA 0.06 0.08 0.28 -0.75 4.49 4.16 2otmC1 SER 116 HB2 0.08 -0.04 0.12 -0.04 3.95 4.07 2otmC1 SER 116 HB3 0.20 0.02 -0.01 -0.04 3.93 4.11 2otmC1 ASP 117 H -0.01 0.73 -0.19 -0.55 8.40 8.39 2otmC1 ASP 117 HA 0.08 -0.00 0.33 -0.75 4.63 4.29 2otmC1 ASP 117 HB2 0.04 0.15 0.10 -0.04 2.71 2.96 2otmC1 ASP 117 HB3 0.12 -0.05 -0.02 -0.04 2.70 2.70 2otmC1 LEU 118 H -0.03 0.38 -0.33 -0.55 8.37 7.84 2otmC1 LEU 118 HA 0.03 0.00 0.40 -0.75 4.35 4.03 2otmC1 LEU 118 HB2 -0.03 0.05 0.15 -0.04 1.64 1.77 2otmC1 LEU 118 HB3 -0.02 0.11 0.16 -0.04 1.64 1.85 2otmC1 LEU 118 HG 0.04 -0.04 -0.17 -0.04 1.64 1.42 2otmC1 LEU 118 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2otmC1 LEU 118 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.78 2otmC1 LEU 119 H 0.03 0.52 -0.16 -0.55 8.37 8.21 2otmC1 LEU 119 HA 0.24 -0.04 0.35 -0.75 4.35 4.15 2otmC1 LEU 119 HB2 0.05 0.17 0.15 -0.04 1.64 1.97 2otmC1 LEU 119 HB3 0.02 0.06 0.04 -0.04 1.64 1.72 2otmC1 LEU 119 HG -0.10 0.14 -0.00 -0.04 1.64 1.63 2otmC1 LEU 119 HD13 -0.58 -0.01 -0.10 -0.04 0.93 0.21 2otmC1 LEU 119 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.72 2otmC1 LEU 120 H 0.13 0.47 -0.21 -0.55 8.37 8.21 2otmC1 LEU 120 HA 0.13 0.10 0.37 -0.75 4.35 4.19 2otmC1 LEU 120 HB2 0.08 0.08 0.10 -0.04 1.64 1.86 2otmC1 LEU 120 HB3 0.07 -0.08 -0.05 -0.04 1.64 1.54 2otmC1 LEU 120 HG 0.16 0.15 -0.02 -0.04 1.64 1.88 2otmC1 LEU 120 HD13 0.03 -0.04 -0.08 -0.04 0.93 0.81 2otmC1 LEU 120 HD23 0.05 -0.02 -0.18 -0.04 0.89 0.69 2otmC1 GLU 121 H 0.07 0.54 -0.12 -0.55 8.60 8.55 2otmC1 GLU 121 HA 0.03 -0.02 0.41 -0.75 4.29 3.96 2otmC1 GLU 121 HB2 0.04 0.01 0.11 -0.04 2.09 2.20 2otmC1 GLU 121 HB3 0.03 0.09 0.18 -0.04 1.99 2.25 2otmC1 GLU 121 HG2 0.00 0.02 -0.20 -0.04 2.34 2.12 2otmC1 GLU 121 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 2otmC1 ILE 122 H 0.06 0.54 -0.22 -0.55 8.25 8.08 2otmC1 ILE 122 HA -0.12 0.05 0.39 -0.75 4.18 3.75 2otmC1 ILE 122 HB -0.06 0.07 0.05 -0.04 1.89 1.92 2otmC1 ILE 122 HG12 -0.00 0.17 0.01 -0.04 1.49 1.63 2otmC1 ILE 122 HG13 -0.04 -0.07 -0.07 -0.04 1.21 0.99 2otmC1 ILE 122 HG23 -0.55 -0.01 -0.09 -0.04 0.93 0.24 2otmC1 ILE 122 HD13 -0.06 -0.01 -0.27 -0.04 0.88 0.51 2otmC1 PHE 123 H 0.21 0.66 0.03 -0.55 8.34 8.69 2otmC1 PHE 123 HA 0.01 0.13 0.80 -0.75 4.62 4.81 2otmC1 PHE 123 HB2 0.03 0.19 -0.03 -0.04 3.15 3.30 2otmC1 PHE 123 HB3 0.02 -0.10 -0.19 -0.04 3.06 2.75 2otmC1 PHE 123 HD2 0.00 0.11 0.00 -0.04 7.28 7.35 2otmC1 PHE 123 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 2otmC1 PHE 123 HZ -0.02 -0.04 -0.07 -0.04 7.32 7.15 2otmC1 GLY 124 H 0.09 0.41 -0.24 -0.55 8.43 8.15 2otmC1 GLY 124 HA2 0.06 0.17 0.33 -0.51 4.01 4.06 2otmC1 GLY 124 HA3 0.06 -0.03 0.40 -0.51 4.01 3.92 2otmC1 GLU 125 H 0.05 0.15 0.23 -0.55 8.60 8.48 2otmC1 GLU 125 HA 0.05 0.06 0.46 -0.75 4.29 4.09 2otmC1 GLU 125 HB2 0.04 0.03 0.16 -0.04 2.09 2.28 2otmC1 GLU 125 HB3 0.03 0.02 0.10 -0.04 1.99 2.11 2otmC1 GLU 125 HG2 0.03 -0.02 0.10 -0.04 2.34 2.41 2otmC1 GLU 125 HG3 0.02 0.00 0.06 -0.04 2.34 2.39 2otmC1 ALA 126 H 0.10 0.28 -0.09 -0.55 8.40 8.13 2otmC1 ALA 126 HA 0.07 0.10 0.56 -0.75 4.34 4.31 2otmC1 ALA 126 HB3 0.14 0.04 0.06 -0.04 1.41 1.60 2otmC1 GLY 127 H 0.13 0.47 -0.84 -0.55 8.43 7.65 2otmC1 GLY 127 HA2 0.01 0.03 0.58 -0.51 4.01 4.13 2otmC1 GLY 127 HA3 0.18 0.06 0.01 -0.51 4.01 3.75 2otmC1 ARG 128 H 0.07 0.32 -0.26 -0.55 8.46 8.04 2otmC1 ARG 128 HA -0.00 -0.03 0.51 -0.75 4.34 4.06 2otmC1 ARG 128 HB2 0.02 0.07 0.15 -0.04 1.90 2.10 2otmC1 ARG 128 HB3 -0.02 -0.06 -0.01 -0.04 1.80 1.66 2otmC1 ARG 128 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.58 2otmC1 ARG 128 HG3 0.04 0.06 0.09 -0.04 1.67 1.81 2otmC1 ARG 128 HD2 0.01 -0.07 0.03 -0.04 3.22 3.14 2otmC1 ARG 128 HD3 0.02 0.07 0.10 -0.04 3.22 3.36 2otmC1 HIS 129 H -0.40 0.14 0.21 -0.55 8.41 7.82 2otmC1 HIS 129 HA 0.01 0.18 0.84 -0.75 4.63 4.91 2otmC1 HIS 129 HB2 -0.03 -0.01 -0.32 -0.04 3.26 2.87 2otmC1 HIS 129 HB3 -0.03 0.31 -0.38 -0.04 3.20 3.05 2otmC1 HIS 129 HD2 -0.03 0.08 -0.37 -0.04 6.97 6.60 2otmC1 HIS 129 HE1 -0.00 0.05 0.11 -0.04 7.75 7.86 2otmC1 SER 130 H 0.08 0.47 0.27 -0.55 8.46 8.73 2otmC1 SER 130 HA -0.04 0.08 0.79 -0.75 4.49 4.57 2otmC1 SER 130 HB2 -0.03 -0.03 0.18 -0.04 3.95 4.03 2otmC1 SER 130 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.02 2otmC1 ARG 131 H -0.04 0.24 0.12 -0.55 8.46 8.23 2otmC1 ARG 131 HA -0.02 0.35 0.66 -0.75 4.34 4.57 2otmC1 ARG 131 HB2 0.02 0.10 0.13 -0.04 1.90 2.10 2otmC1 ARG 131 HB3 0.18 0.02 -0.38 -0.04 1.80 1.58 2otmC1 ARG 131 HG2 -0.04 -0.05 -0.03 -0.04 1.67 1.52 2otmC1 ARG 131 HG3 -0.08 0.07 -0.10 -0.04 1.67 1.51 2otmC1 ARG 131 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.10 2otmC1 ARG 131 HD3 0.08 0.00 -0.09 -0.04 3.22 3.17 2otmC1 ILE 133 HA -0.20 0.07 0.41 -0.75 4.18 3.71 2otmC1 ILE 133 HB -0.13 -0.04 -0.01 -0.04 1.89 1.66 2otmC1 ILE 133 HG12 0.14 0.04 -0.18 -0.04 1.49 1.45 2otmC1 ILE 133 HG13 0.03 0.03 -0.01 -0.04 1.21 1.22 2otmC1 ILE 133 HG23 -0.14 -0.01 -0.04 -0.04 0.93 0.69 2otmC1 ILE 133 HD13 -0.05 -0.03 -0.23 -0.04 0.88 0.54 2otmC1 TRP 134 H 0.21 0.52 0.43 -0.55 7.97 8.58 2otmC1 TRP 134 HA 0.04 0.15 0.83 -0.75 4.62 4.89 2otmC1 TRP 134 HB2 0.01 -0.07 0.02 -0.04 3.23 3.16 2otmC1 TRP 134 HB3 0.01 0.04 0.03 -0.04 3.23 3.27 2otmC1 TRP 134 HD1 -0.00 -0.03 0.05 -0.04 7.22 7.20 2otmC1 TRP 134 HE1 -0.02 -0.04 -0.04 -0.04 10.20 10.06 2otmC1 TRP 134 HE3 0.01 0.05 -0.30 -0.04 7.59 7.32 2otmC1 TRP 134 HZ2 -0.05 -0.02 -0.08 -0.04 7.44 7.25 2otmC1 TRP 134 HZ3 -0.04 -0.04 -0.27 -0.04 7.13 6.74 2otmC1 TRP 134 HH2 -0.08 -0.00 -0.11 -0.04 7.19 6.96 2otmC1 THR 135 H 0.18 0.20 0.21 -0.55 8.28 8.32 2otmC1 THR 135 HA 0.07 0.36 0.91 -0.75 4.39 4.98 2otmC1 THR 135 HB -0.06 0.00 0.13 -0.04 4.32 4.34 2otmC1 THR 135 HG23 -0.33 -0.01 -0.07 -0.04 1.22 0.77 2otmC1 ASN 136 H 0.04 0.52 0.22 -0.55 8.53 8.77 2otmC1 ASN 136 HA 0.02 0.21 0.92 -0.75 4.76 5.14 2otmC1 ASN 136 HB2 0.02 0.01 -0.07 -0.04 2.88 2.79 2otmC1 ASN 136 HB3 -0.01 0.00 0.01 -0.04 2.79 2.75 2otmC1 ASN 136 HD21 -0.12 -0.02 -0.13 -0.04 7.03 6.72 2otmC1 ASN 136 HD22 0.04 0.43 -0.39 -0.04 7.74 7.77 2otmC1 PRO 137 HA 0.01 0.09 0.49 -0.51 4.44 4.52 2otmC1 PRO 137 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 2otmC1 PRO 137 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2otmC1 PRO 137 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 2otmC1 PRO 137 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2otmC1 PRO 137 HD2 -0.01 0.12 0.22 -0.04 3.68 3.98 2otmC1 PRO 137 HD3 0.00 0.17 0.18 -0.04 3.65 3.95 2otmC1 VAL 138 H 0.01 0.23 -0.22 -0.55 8.24 7.71 2otmC1 VAL 138 HA 0.03 0.23 0.63 -0.75 4.13 4.27 2otmC1 VAL 138 HB 0.01 -0.00 0.00 -0.04 2.12 2.09 2otmC1 VAL 138 HG13 0.02 0.00 -0.03 -0.04 0.97 0.93 2otmC1 VAL 138 HG23 0.01 -0.00 -0.23 -0.04 0.95 0.69 2otmC1 PRO 140 HA 0.10 -0.09 0.24 -0.51 4.44 4.18 2otmC1 PRO 140 HB2 0.45 0.02 -0.04 -0.04 2.28 2.68 2otmC1 PRO 140 HB3 0.19 0.00 0.05 -0.04 2.02 2.22 2otmC1 PRO 140 HG2 0.15 0.02 0.01 -0.04 2.03 2.16 2otmC1 PRO 140 HG3 0.10 0.01 0.07 -0.04 2.03 2.17 2otmC1 PRO 140 HD2 0.09 0.02 -0.05 -0.04 3.68 3.70 2otmC1 PRO 140 HD3 0.05 0.07 0.32 -0.04 3.65 4.05 2otmC1 LEU 141 H 0.06 0.15 0.10 -0.55 8.37 8.14 2otmC1 LEU 141 HA 0.01 0.04 0.31 -0.75 4.35 3.96 2otmC1 LEU 141 HB2 -0.06 0.16 -0.06 -0.04 1.64 1.64 2otmC1 LEU 141 HB3 -0.07 0.02 0.15 -0.04 1.64 1.70 2otmC1 LEU 141 HG -0.12 -0.07 -0.22 -0.04 1.64 1.18 2otmC1 LEU 141 HD13 -0.50 0.02 -0.06 -0.04 0.93 0.35 2otmC1 LEU 141 HD23 -0.04 0.01 0.04 -0.04 0.89 0.85 2otmC1 ASN 142 H 0.07 0.00 -0.42 -0.55 8.53 7.63 2otmC1 ASN 142 HA 0.07 0.01 0.20 -0.75 4.76 4.28 2otmC1 ASN 142 HB2 0.04 -0.07 -0.08 -0.04 2.88 2.73 2otmC1 ASN 142 HB3 0.05 0.18 0.19 -0.04 2.79 3.17 2otmC1 ASN 142 HD21 0.06 -0.03 -0.13 -0.04 7.03 6.88 2otmC1 ASN 142 HD22 0.05 0.05 -0.07 -0.04 7.74 7.73 2otmC1 SER 143 H 0.13 0.52 -0.18 -0.55 8.46 8.39 2otmC1 SER 143 HA 0.09 0.18 0.50 -0.75 4.49 4.50 2otmC1 SER 143 HB2 0.33 -0.01 0.12 -0.04 3.95 4.34 2otmC1 SER 143 HB3 0.18 0.03 0.04 -0.04 3.93 4.14 2otmC1 LEU 144 H 0.07 0.45 0.24 -0.55 8.37 8.58 2otmC1 LEU 144 HA 0.08 0.31 0.67 -0.75 4.35 4.66 2otmC1 LEU 144 HB2 0.02 -0.07 -0.16 -0.04 1.64 1.39 2otmC1 LEU 144 HB3 -0.08 0.01 0.07 -0.04 1.64 1.60 2otmC1 LEU 144 HG -0.05 0.02 -0.17 -0.04 1.64 1.40 2otmC1 LEU 144 HD13 0.14 -0.03 -0.00 -0.04 0.93 1.00 2otmC1 LEU 144 HD23 -0.34 -0.03 -0.14 -0.04 0.89 0.34 2otmC1 CYS 145 H -0.01 0.18 -0.02 -0.55 8.50 8.10 2otmC1 CYS 145 HA -0.01 0.33 0.91 -0.75 4.58 5.05 2otmC1 CYS 145 HB2 -0.05 0.07 0.05 -0.04 2.97 3.01 2otmC1 CYS 145 HB3 -0.06 -0.07 -0.32 -0.04 2.97 2.48 2otmC1 LEU 146 H -0.04 0.61 0.37 -0.55 8.37 8.76 2otmC1 LEU 146 HA -0.38 0.29 0.73 -0.75 4.35 4.23 2otmC1 LEU 146 HB2 -0.08 -0.03 0.02 -0.04 1.64 1.50 2otmC1 LEU 146 HB3 -0.21 -0.00 -0.13 -0.04 1.64 1.26 2otmC1 LEU 146 HG -0.41 0.05 -0.20 -0.04 1.64 1.04 2otmC1 LEU 146 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.67 2otmC1 LEU 146 HD23 -1.38 -0.01 -0.18 -0.04 0.89 -0.71 2otmC1 VAL 147 H -0.32 0.56 0.36 -0.55 8.24 8.30 2otmC1 VAL 147 HA 0.02 0.17 1.01 -0.75 4.13 4.58 2otmC1 VAL 147 HB -0.12 0.04 -0.07 -0.04 2.12 1.94 2otmC1 VAL 147 HG13 -0.06 -0.00 -0.25 -0.04 0.97 0.62 2otmC1 VAL 147 HG23 -0.07 -0.01 -0.15 -0.04 0.95 0.68 2otmC1 TYR 148 H 0.21 0.59 0.37 -0.55 8.29 8.91 2otmC1 TYR 148 HA -0.10 0.24 0.80 -0.75 4.56 4.75 2otmC1 TYR 148 HB2 0.14 -0.06 0.11 -0.04 3.06 3.21 2otmC1 TYR 148 HB3 -0.14 0.18 -0.05 -0.04 2.98 2.93 2otmC1 TYR 148 HD2 -0.01 0.27 -0.20 -0.04 7.15 7.17 2otmC1 TYR 148 HE2 -0.09 -0.07 -0.14 -0.04 6.85 6.50 2otmC1 LEU 149 H -0.13 0.30 0.23 -0.55 8.37 8.23 2otmC1 LEU 149 HA 0.01 0.23 1.09 -0.75 4.35 4.93 2otmC1 LEU 149 HB2 -0.12 0.02 0.05 -0.04 1.64 1.55 2otmC1 LEU 149 HB3 -0.14 0.03 0.04 -0.04 1.64 1.53 2otmC1 LEU 149 HG -0.08 -0.07 -0.18 -0.04 1.64 1.27 2otmC1 LEU 149 HD13 -0.09 0.01 -0.14 -0.04 0.93 0.67 2otmC1 LEU 149 HD23 -0.10 0.04 -0.07 -0.04 0.89 0.71 2otmC1 PHE 150 H 0.01 0.53 0.34 -0.55 8.34 8.66 2otmC1 PHE 150 HA -0.16 0.38 1.01 -0.75 4.62 5.10 2otmC1 PHE 150 HB2 -0.82 -0.12 0.12 -0.04 3.15 2.29 2otmC1 PHE 150 HB3 -0.56 -0.02 0.00 -0.04 3.06 2.44 2otmC1 PHE 150 HD2 -0.05 0.04 -0.23 -0.04 7.28 7.00 2otmC1 PHE 150 HE2 0.04 -0.05 -0.21 -0.04 7.38 7.11 2otmC1 PHE 150 HZ -0.01 -0.05 -0.15 -0.04 7.32 7.08 2otmC1 ALA 151 H -0.02 0.80 0.32 -0.55 8.40 8.96 2otmC1 ALA 151 HA -0.04 0.22 1.22 -0.75 4.34 4.99 2otmC1 ALA 151 HB3 -0.06 -0.01 -0.02 -0.04 1.41 1.28 2otmC1 GLU 152 H 0.17 0.65 0.44 -0.55 8.60 9.31 2otmC1 GLU 152 HA 0.15 0.32 1.06 -0.75 4.29 5.06 2otmC1 GLU 152 HB2 0.14 -0.03 0.13 -0.04 2.09 2.29 2otmC1 GLU 152 HB3 0.09 -0.12 0.23 -0.04 1.99 2.15 2otmC1 GLU 152 HG2 0.03 0.24 -0.05 -0.04 2.34 2.52 2otmC1 GLU 152 HG3 0.01 -0.04 0.07 -0.04 2.34 2.33 2otmC1 LEU 153 H 0.06 0.68 0.29 -0.55 8.37 8.85 2otmC1 LEU 153 HA 0.03 0.24 0.80 -0.75 4.35 4.67 2otmC1 LEU 153 HB2 0.03 0.00 0.10 -0.04 1.64 1.74 2otmC1 LEU 153 HB3 0.02 0.02 0.07 -0.04 1.64 1.72 2otmC1 LEU 153 HG 0.03 -0.00 -0.22 -0.04 1.64 1.41 2otmC1 LEU 153 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2otmC1 LEU 153 HD23 0.01 0.01 -0.19 -0.04 0.89 0.67