============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 4 0.840 -4.255 -6.886 -5.286 -99.200 -91.000 HIS 32 0.900 6.417 -4.986 -16.317 -99.200 -91.000 PHE 39 1.000 -4.125 13.329 -7.935 -99.200 -91.000 TYR 40 0.840 -8.048 8.005 -4.946 -99.200 -91.000 TYR 53 0.840 -0.741 7.974 4.374 -99.200 -91.000 HIS 72 0.900 13.565 -7.313 -3.376 -99.200 -91.000 TRP 89 1.040 -1.907 1.682 13.932 -99.200 -91.000 TRP6 89 1.020 -3.781 3.081 14.255 -99.200 -91.000 PHE 101 1.000 2.939 -11.615 -3.698 -99.200 -91.000 HIS 115 0.900 -1.235 -5.315 9.825 -99.200 -91.000 TYR 116 0.840 -4.176 -8.832 12.096 -99.200 -91.000 PHE 123 1.000 -6.173 4.378 5.437 -99.200 -91.000 TRP 126 1.040 -11.552 5.272 -3.440 -99.200 -91.000 TRP6 126 1.020 -12.869 4.346 -5.167 -99.200 -91.000 PHE 129 1.000 -13.617 -1.352 -6.636 -99.200 -91.000 PHE 137 1.000 -8.636 -11.074 1.597 -99.200 -91.000 HIS 148 0.900 -22.270 -4.863 -0.504 -99.200 -91.000 PHE 152 1.000 -16.396 2.395 -2.877 -99.200 -91.000 TRP 158 1.040 -2.444 17.120 -3.794 -99.200 -91.000 TRP6 158 1.020 -1.367 17.036 -1.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f63A12 THR 1 HA -0.17 -0.12 0.20 -0.75 4.39 3.55 2f63A12 THR 1 HB -0.30 0.11 0.01 -0.04 4.32 4.09 2f63A12 THR 1 HG23 -0.99 -0.03 -0.13 -0.04 1.22 0.02 2f63A12 VAL 2 H -0.22 0.05 0.13 -0.55 8.24 7.65 2f63A12 VAL 2 HA 0.04 0.19 1.09 -0.75 4.13 4.70 2f63A12 VAL 2 HB 0.03 0.04 -0.13 -0.04 2.12 2.02 2f63A12 VAL 2 HG13 0.18 -0.03 -0.00 -0.04 0.97 1.08 2f63A12 VAL 2 HG23 0.08 0.04 -0.35 -0.04 0.95 0.68 2f63A12 ALA 3 H 0.20 0.80 0.35 -0.55 8.40 9.20 2f63A12 ALA 3 HA 0.42 0.12 0.91 -0.75 4.34 5.04 2f63A12 ALA 3 HB3 0.31 -0.01 0.07 -0.04 1.41 1.73 2f63A12 TYR 4 H 0.34 0.34 0.17 -0.55 8.29 8.58 2f63A12 TYR 4 HA 0.04 0.16 0.81 -0.75 4.56 4.81 2f63A12 TYR 4 HB2 0.06 -0.09 0.29 -0.04 3.06 3.27 2f63A12 TYR 4 HB3 0.05 -0.03 0.08 -0.04 2.98 3.03 2f63A12 TYR 4 HD2 0.04 -0.20 -0.54 -0.04 7.15 6.42 2f63A12 TYR 4 HE2 0.00 -0.07 -0.06 -0.04 6.85 6.69 2f63A12 ILE 5 H 0.10 0.46 0.05 -0.55 8.25 8.31 2f63A12 ILE 5 HA 0.08 0.12 0.62 -0.75 4.18 4.25 2f63A12 ILE 5 HB 0.03 0.06 0.03 -0.04 1.89 1.97 2f63A12 ILE 5 HG12 0.07 -0.07 -0.19 -0.04 1.49 1.26 2f63A12 ILE 5 HG13 0.09 0.03 -0.08 -0.04 1.21 1.21 2f63A12 ILE 5 HG23 0.02 0.00 -0.20 -0.04 0.93 0.71 2f63A12 ILE 5 HD13 0.04 0.02 -0.07 -0.04 0.88 0.82 2f63A12 ALA 6 H 0.05 0.20 0.21 -0.55 8.40 8.32 2f63A12 ALA 6 HA 0.02 0.13 0.88 -0.75 4.34 4.61 2f63A12 ALA 6 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 2f63A12 ILE 7 H -0.02 0.25 0.01 -0.55 8.25 7.94 2f63A12 ILE 7 HA -0.01 0.08 0.63 -0.75 4.18 4.12 2f63A12 ILE 7 HB -0.05 0.03 0.03 -0.04 1.89 1.87 2f63A12 ILE 7 HG12 -0.01 0.04 -0.10 -0.04 1.49 1.38 2f63A12 ILE 7 HG13 -0.02 0.02 -0.07 -0.04 1.21 1.10 2f63A12 ILE 7 HG23 -0.04 -0.04 -0.05 -0.04 0.93 0.76 2f63A12 ILE 7 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.65 2f63A12 GLY 8 H -0.01 0.08 0.13 -0.55 8.43 8.09 2f63A12 GLY 8 HA2 -0.44 0.36 0.75 -0.51 4.01 4.18 2f63A12 GLY 8 HA3 0.10 -0.03 0.14 -0.51 4.01 3.71 2f63A12 SER 9 H -0.02 0.17 0.12 -0.55 8.46 8.18 2f63A12 SER 9 HA 0.10 0.18 0.37 -0.75 4.49 4.38 2f63A12 SER 9 HB2 -0.02 -0.14 -0.05 -0.04 3.95 3.69 2f63A12 SER 9 HB3 -0.02 0.34 0.11 -0.04 3.93 4.32 2f63A12 ASN 10 H 0.07 -0.09 0.18 -0.55 8.53 8.14 2f63A12 ASN 10 HA 0.12 0.20 0.41 -0.75 4.76 4.73 2f63A12 ASN 10 HB2 0.12 -0.09 -0.19 -0.04 2.88 2.68 2f63A12 ASN 10 HB3 0.22 0.34 -0.58 -0.04 2.79 2.73 2f63A12 ASN 10 HD21 0.28 0.17 -0.31 -0.04 7.03 7.13 2f63A12 ASN 10 HD22 -0.14 -0.09 -0.16 -0.04 7.74 7.31 2f63A12 LEU 11 H 0.05 -0.11 0.19 -0.55 8.37 7.95 2f63A12 LEU 11 HA 0.03 0.25 0.80 -0.75 4.35 4.68 2f63A12 LEU 11 HB2 0.02 -0.17 0.12 -0.04 1.64 1.56 2f63A12 LEU 11 HB3 0.01 0.14 0.14 -0.04 1.64 1.89 2f63A12 LEU 11 HG 0.01 0.04 0.01 -0.04 1.64 1.65 2f63A12 LEU 11 HD13 0.02 0.03 0.05 -0.04 0.93 0.99 2f63A12 LEU 11 HD23 0.02 -0.03 -0.24 -0.04 0.89 0.60 2f63A12 ALA 12 H 0.02 -0.09 -0.38 -0.55 8.40 7.41 2f63A12 ALA 12 HA 0.00 0.10 0.42 -0.75 4.34 4.11 2f63A12 ALA 12 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 2f63A12 SER 13 H 0.00 0.17 -0.01 -0.55 8.46 8.07 2f63A12 SER 13 HA -0.06 0.08 0.41 -0.75 4.49 4.16 2f63A12 SER 13 HB2 -0.05 0.24 0.03 -0.04 3.95 4.12 2f63A12 SER 13 HB3 -0.09 -0.15 0.15 -0.04 3.93 3.81 2f63A12 PRO 14 HA -0.12 0.05 0.19 -0.51 4.44 4.06 2f63A12 PRO 14 HB2 -0.78 0.01 -0.05 -0.04 2.28 1.41 2f63A12 PRO 14 HB3 -0.14 0.19 0.08 -0.04 2.02 2.11 2f63A12 PRO 14 HG2 0.08 0.08 0.10 -0.04 2.03 2.25 2f63A12 PRO 14 HG3 0.06 0.02 -0.03 -0.04 2.03 2.05 2f63A12 PRO 14 HD2 -0.17 0.11 0.17 -0.04 3.68 3.75 2f63A12 PRO 14 HD3 0.00 0.04 0.10 -0.04 3.65 3.75 2f63A12 LEU 15 H -0.37 0.03 -0.44 -0.55 8.37 7.04 2f63A12 LEU 15 HA -0.35 0.19 0.60 -0.75 4.35 4.03 2f63A12 LEU 15 HB2 -0.64 0.02 0.02 -0.04 1.64 1.00 2f63A12 LEU 15 HB3 -0.30 -0.03 0.02 -0.04 1.64 1.30 2f63A12 LEU 15 HG -0.18 0.00 -0.18 -0.04 1.64 1.24 2f63A12 LEU 15 HD13 -0.30 0.02 0.02 -0.04 0.93 0.63 2f63A12 LEU 15 HD23 -0.21 0.01 -0.03 -0.04 0.89 0.61 2f63A12 GLU 16 H -0.16 0.11 -0.08 -0.55 8.60 7.94 2f63A12 GLU 16 HA -0.09 0.07 0.55 -0.75 4.29 4.07 2f63A12 GLU 16 HB2 -0.07 0.14 0.17 -0.04 2.09 2.28 2f63A12 GLU 16 HB3 -0.05 0.06 0.06 -0.04 1.99 2.01 2f63A12 GLU 16 HG2 -0.09 -0.12 0.01 -0.04 2.34 2.10 2f63A12 GLU 16 HG3 -0.05 0.04 0.03 -0.04 2.34 2.31 2f63A12 GLN 17 H -0.10 0.36 -0.18 -0.55 8.47 8.00 2f63A12 GLN 17 HA -0.04 0.13 0.49 -0.75 4.36 4.18 2f63A12 GLN 17 HB2 -0.06 -0.01 -0.03 -0.04 2.15 2.01 2f63A12 GLN 17 HB3 -0.03 0.04 0.09 -0.04 2.02 2.07 2f63A12 GLN 17 HG2 -0.05 0.38 0.11 -0.04 2.40 2.80 2f63A12 GLN 17 HG3 -0.02 -0.12 0.04 -0.04 2.39 2.25 2f63A12 GLN 17 HE21 -0.01 -0.15 -0.04 -0.04 6.97 6.73 2f63A12 GLN 17 HE22 -0.01 0.24 -0.02 -0.04 7.69 7.85 2f63A12 VAL 18 H -0.10 0.16 -0.57 -0.55 8.24 7.18 2f63A12 VAL 18 HA -0.05 0.11 0.58 -0.75 4.13 4.01 2f63A12 VAL 18 HB -0.08 0.09 0.02 -0.04 2.12 2.10 2f63A12 VAL 18 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 2f63A12 VAL 18 HG23 -0.09 0.04 -0.11 -0.04 0.95 0.74 2f63A12 ASN 19 H -0.07 0.26 -0.17 -0.55 8.53 8.01 2f63A12 ASN 19 HA -0.04 0.09 0.39 -0.75 4.76 4.44 2f63A12 ASN 19 HB2 -0.05 0.07 0.16 -0.04 2.88 3.02 2f63A12 ASN 19 HB3 -0.04 -0.00 0.00 -0.04 2.79 2.71 2f63A12 ASN 19 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.92 2f63A12 ASN 19 HD22 -0.04 -0.00 0.01 -0.04 7.74 7.67 2f63A12 ALA 20 H -0.04 0.36 -0.17 -0.55 8.40 8.01 2f63A12 ALA 20 HA -0.03 0.06 0.51 -0.75 4.34 4.13 2f63A12 ALA 20 HB3 -0.03 0.06 0.02 -0.04 1.41 1.42 2f63A12 ALA 21 H -0.03 0.15 -0.58 -0.55 8.40 7.39 2f63A12 ALA 21 HA -0.02 0.06 0.35 -0.75 4.34 3.98 2f63A12 ALA 21 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2f63A12 LEU 22 H -0.03 0.49 -0.20 -0.55 8.37 8.08 2f63A12 LEU 22 HA -0.02 0.07 0.55 -0.75 4.35 4.19 2f63A12 LEU 22 HB2 -0.03 -0.04 0.02 -0.04 1.64 1.55 2f63A12 LEU 22 HB3 -0.02 0.01 0.02 -0.04 1.64 1.60 2f63A12 LEU 22 HG -0.03 0.34 0.14 -0.04 1.64 2.04 2f63A12 LEU 22 HD13 -0.03 0.01 -0.16 -0.04 0.93 0.71 2f63A12 LEU 22 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 2f63A12 LYS 23 H -0.03 0.17 -0.50 -0.55 8.42 7.50 2f63A12 LYS 23 HA -0.04 0.07 0.48 -0.75 4.32 4.07 2f63A12 LYS 23 HB2 -0.03 0.37 0.20 -0.04 1.87 2.37 2f63A12 LYS 23 HB3 -0.03 -0.01 0.15 -0.04 1.79 1.85 2f63A12 LYS 23 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 2f63A12 LYS 23 HG3 -0.03 -0.02 -0.04 -0.04 1.46 1.32 2f63A12 LYS 23 HD2 -0.03 0.02 -0.19 -0.04 1.69 1.45 2f63A12 LYS 23 HD3 -0.04 -0.05 -0.37 -0.04 1.68 1.18 2f63A12 LYS 23 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.86 2f63A12 LYS 23 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2f63A12 ALA 24 H -0.03 0.67 -0.13 -0.55 8.40 8.36 2f63A12 ALA 24 HA -0.04 0.04 0.34 -0.75 4.34 3.93 2f63A12 ALA 24 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 2f63A12 LEU 25 H -0.04 0.22 -0.82 -0.55 8.37 7.19 2f63A12 LEU 25 HA -0.04 0.04 0.39 -0.75 4.35 4.00 2f63A12 LEU 25 HB2 -0.03 0.26 0.01 -0.04 1.64 1.84 2f63A12 LEU 25 HB3 -0.02 -0.10 -0.04 -0.04 1.64 1.44 2f63A12 LEU 25 HG -0.01 0.24 0.05 -0.04 1.64 1.87 2f63A12 LEU 25 HD13 0.00 -0.04 -0.02 -0.04 0.93 0.83 2f63A12 LEU 25 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.76 2f63A12 GLY 26 H -0.07 0.45 -0.36 -0.55 8.43 7.90 2f63A12 GLY 26 HA2 -0.19 0.01 0.42 -0.51 4.01 3.74 2f63A12 GLY 26 HA3 -0.12 0.05 0.31 -0.51 4.01 3.74 2f63A12 ASP 27 H -0.07 0.14 -0.77 -0.55 8.40 7.15 2f63A12 ASP 27 HA -0.06 0.17 0.83 -0.75 4.63 4.81 2f63A12 ASP 27 HB2 -0.05 -0.03 -0.09 -0.04 2.71 2.49 2f63A12 ASP 27 HB3 -0.05 0.08 -0.01 -0.04 2.70 2.68 2f63A12 ILE 28 H -0.07 0.05 -0.13 -0.55 8.25 7.55 2f63A12 ILE 28 HA -0.17 0.00 0.35 -0.75 4.18 3.61 2f63A12 ILE 28 HB -0.06 0.07 0.04 -0.04 1.89 1.90 2f63A12 ILE 28 HG12 -0.05 0.34 -0.01 -0.04 1.49 1.72 2f63A12 ILE 28 HG13 -0.03 -0.10 -0.14 -0.04 1.21 0.90 2f63A12 ILE 28 HG23 -0.19 0.01 -0.17 -0.04 0.93 0.54 2f63A12 ILE 28 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.64 2f63A12 PRO 29 HA -0.07 0.04 0.39 -0.51 4.44 4.28 2f63A12 PRO 29 HB2 -0.06 -0.03 -0.05 -0.04 2.28 2.10 2f63A12 PRO 29 HB3 -0.09 0.03 0.11 -0.04 2.02 2.03 2f63A12 PRO 29 HG2 -0.85 -0.02 0.05 -0.04 2.03 1.17 2f63A12 PRO 29 HG3 -0.35 0.02 0.07 -0.04 2.03 1.73 2f63A12 PRO 29 HD2 -0.57 0.04 0.19 -0.04 3.68 3.30 2f63A12 PRO 29 HD3 -0.24 0.18 0.18 -0.04 3.65 3.73 2f63A12 GLU 30 H -0.01 0.12 0.16 -0.55 8.60 8.32 2f63A12 GLU 30 HA 0.03 0.04 0.36 -0.75 4.29 3.96 2f63A12 GLU 30 HB2 0.04 0.04 -0.15 -0.04 2.09 1.98 2f63A12 GLU 30 HB3 0.05 -0.08 0.01 -0.04 1.99 1.93 2f63A12 GLU 30 HG2 0.03 0.01 -0.05 -0.04 2.34 2.29 2f63A12 GLU 30 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 2f63A12 SER 31 H 0.03 0.28 0.01 -0.55 8.46 8.22 2f63A12 SER 31 HA 0.08 -0.07 0.60 -0.75 4.49 4.34 2f63A12 SER 31 HB2 0.04 0.02 -0.18 -0.04 3.95 3.79 2f63A12 SER 31 HB3 -0.01 0.22 -0.36 -0.04 3.93 3.74 2f63A12 HIS 32 H 0.11 0.13 -0.22 -0.55 8.41 7.88 2f63A12 HIS 32 HA -0.00 0.08 0.50 -0.75 4.63 4.45 2f63A12 HIS 32 HB2 -0.00 0.06 -0.26 -0.04 3.26 3.03 2f63A12 HIS 32 HB3 0.00 0.01 0.09 -0.04 3.20 3.26 2f63A12 HIS 32 HD2 -0.01 -0.03 0.05 -0.04 6.97 6.94 2f63A12 HIS 32 HE1 -0.01 -0.00 0.04 -0.04 7.75 7.73 2f63A12 ILE 33 H -0.08 0.17 0.01 -0.55 8.25 7.80 2f63A12 ILE 33 HA 0.05 -0.12 0.52 -0.75 4.18 3.88 2f63A12 ILE 33 HB -0.04 0.03 0.06 -0.04 1.89 1.89 2f63A12 ILE 33 HG12 0.00 -0.04 -0.08 -0.04 1.49 1.33 2f63A12 ILE 33 HG13 -0.01 -0.06 -0.06 -0.04 1.21 1.04 2f63A12 ILE 33 HG23 -0.00 0.02 -0.33 -0.04 0.93 0.58 2f63A12 ILE 33 HD13 -0.02 0.08 0.02 -0.04 0.88 0.91 2f63A12 LEU 34 H 0.03 0.25 0.30 -0.55 8.37 8.39 2f63A12 LEU 34 HA 0.05 0.18 0.94 -0.75 4.35 4.77 2f63A12 LEU 34 HB2 0.01 0.01 0.15 -0.04 1.64 1.77 2f63A12 LEU 34 HB3 -0.02 0.04 0.35 -0.04 1.64 1.97 2f63A12 LEU 34 HG -0.03 0.00 -0.15 -0.04 1.64 1.42 2f63A12 LEU 34 HD13 -0.03 -0.00 0.06 -0.04 0.93 0.91 2f63A12 LEU 34 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.85 2f63A12 THR 35 H -0.04 0.17 0.30 -0.55 8.28 8.16 2f63A12 THR 35 HA -0.04 0.22 0.97 -0.75 4.39 4.79 2f63A12 THR 35 HB -0.08 0.04 0.13 -0.04 4.32 4.36 2f63A12 THR 35 HG23 -0.06 -0.00 -0.07 -0.04 1.22 1.04 2f63A12 VAL 36 H -0.06 0.23 0.18 -0.55 8.24 8.05 2f63A12 VAL 36 HA -0.06 0.12 0.96 -0.75 4.13 4.39 2f63A12 VAL 36 HB -0.04 -0.02 0.04 -0.04 2.12 2.05 2f63A12 VAL 36 HG13 -0.04 0.05 -0.01 -0.04 0.97 0.93 2f63A12 VAL 36 HG23 -0.03 0.04 -0.27 -0.04 0.95 0.64 2f63A12 SER 37 H -0.07 0.31 0.16 -0.55 8.46 8.32 2f63A12 SER 37 HA -0.11 0.14 0.69 -0.75 4.49 4.46 2f63A12 SER 37 HB2 -0.07 0.23 0.08 -0.04 3.95 4.15 2f63A12 SER 37 HB3 -0.07 -0.12 0.20 -0.04 3.93 3.90 2f63A12 SER 38 H 0.00 0.06 0.13 -0.55 8.46 8.11 2f63A12 SER 38 HA -0.21 0.19 0.75 -0.75 4.49 4.46 2f63A12 SER 38 HB2 -0.41 0.02 0.06 -0.04 3.95 3.58 2f63A12 SER 38 HB3 -0.75 -0.08 0.20 -0.04 3.93 3.26 2f63A12 PHE 39 H -0.99 0.09 0.17 -0.55 8.34 7.06 2f63A12 PHE 39 HA 0.00 0.35 0.84 -0.75 4.62 5.06 2f63A12 PHE 39 HB2 -0.06 -0.03 -0.02 -0.04 3.15 3.00 2f63A12 PHE 39 HB3 -0.11 0.05 -0.00 -0.04 3.06 2.96 2f63A12 PHE 39 HD2 -0.03 -0.12 -0.05 -0.04 7.28 7.05 2f63A12 PHE 39 HE2 0.02 0.05 -0.02 -0.04 7.38 7.39 2f63A12 PHE 39 HZ 0.03 0.02 0.00 -0.04 7.32 7.33 2f63A12 TYR 40 H 0.32 0.45 0.24 -0.55 8.29 8.75 2f63A12 TYR 40 HA 0.29 -0.02 0.74 -0.75 4.56 4.82 2f63A12 TYR 40 HB2 0.15 -0.07 0.02 -0.04 3.06 3.12 2f63A12 TYR 40 HB3 0.25 0.24 -0.16 -0.04 2.98 3.26 2f63A12 TYR 40 HD2 0.17 0.36 -0.09 -0.04 7.15 7.54 2f63A12 TYR 40 HE2 0.07 -0.06 -0.08 -0.04 6.85 6.74 2f63A12 ARG 41 H 0.33 0.44 -0.07 -0.55 8.46 8.62 2f63A12 ARG 41 HA 0.32 0.16 0.57 -0.75 4.34 4.65 2f63A12 ARG 41 HB2 0.25 -0.19 -0.10 -0.04 1.90 1.81 2f63A12 ARG 41 HB3 0.15 0.15 -0.03 -0.04 1.80 2.03 2f63A12 ARG 41 HG2 0.14 0.02 -0.09 -0.04 1.67 1.70 2f63A12 ARG 41 HG3 0.25 -0.05 -0.08 -0.04 1.67 1.75 2f63A12 ARG 41 HD2 -0.35 -0.07 -0.02 -0.04 3.22 2.73 2f63A12 ARG 41 HD3 -0.06 0.04 -0.07 -0.04 3.22 3.09 2f63A12 THR 42 H 0.25 0.44 0.30 -0.55 8.28 8.72 2f63A12 THR 42 HA 0.20 0.04 0.53 -0.75 4.39 4.41 2f63A12 THR 42 HB 0.30 0.01 -0.09 -0.04 4.32 4.49 2f63A12 THR 42 HG23 0.31 0.09 -0.11 -0.04 1.22 1.46 2f63A12 PRO 43 HA 0.11 0.23 0.61 -0.51 4.44 4.89 2f63A12 PRO 43 HB2 0.09 -0.02 0.07 -0.04 2.28 2.37 2f63A12 PRO 43 HB3 0.09 0.05 0.13 -0.04 2.02 2.25 2f63A12 PRO 43 HG2 0.16 0.03 0.17 -0.04 2.03 2.35 2f63A12 PRO 43 HG3 0.10 0.05 0.12 -0.04 2.03 2.26 2f63A12 PRO 43 HD2 0.23 0.04 0.24 -0.04 3.68 4.15 2f63A12 PRO 43 HD3 0.15 0.12 0.20 -0.04 3.65 4.08 2f63A12 PRO 44 HA -0.52 0.06 0.35 -0.51 4.44 3.82 2f63A12 PRO 44 HB2 -0.29 -0.02 -0.04 -0.04 2.28 1.90 2f63A12 PRO 44 HB3 -0.80 -0.03 0.06 -0.04 2.02 1.21 2f63A12 PRO 44 HG2 -0.14 -0.16 0.07 -0.04 2.03 1.75 2f63A12 PRO 44 HG3 -0.32 0.02 0.05 -0.04 2.03 1.73 2f63A12 PRO 44 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 2f63A12 PRO 44 HD3 0.11 0.43 0.41 -0.04 3.65 4.55 2f63A12 LEU 45 H -0.07 0.05 -0.19 -0.55 8.37 7.61 2f63A12 LEU 45 HA 0.01 -0.05 0.34 -0.75 4.35 3.89 2f63A12 LEU 45 HB2 -0.13 0.28 -0.11 -0.04 1.64 1.63 2f63A12 LEU 45 HB3 -0.09 -0.02 0.07 -0.04 1.64 1.56 2f63A12 LEU 45 HG 0.10 -0.04 0.01 -0.04 1.64 1.67 2f63A12 LEU 45 HD13 0.11 -0.04 -0.21 -0.04 0.93 0.75 2f63A12 LEU 45 HD23 0.15 -0.00 0.00 -0.04 0.89 1.00 2f63A12 GLY 46 H 0.04 0.14 0.06 -0.55 8.43 8.13 2f63A12 GLY 46 HA2 0.28 0.01 0.22 -0.51 4.01 4.02 2f63A12 GLY 46 HA3 0.06 0.25 0.77 -0.51 4.01 4.58 2f63A12 PRO 47 HA 0.04 0.20 0.53 -0.51 4.44 4.69 2f63A12 PRO 47 HB2 0.02 0.14 0.10 -0.04 2.28 2.50 2f63A12 PRO 47 HB3 0.06 0.04 0.03 -0.04 2.02 2.12 2f63A12 PRO 47 HG2 -0.02 0.21 -0.05 -0.04 2.03 2.12 2f63A12 PRO 47 HG3 0.06 -0.45 0.10 -0.04 2.03 1.70 2f63A12 PRO 47 HD2 -0.07 0.19 0.04 -0.04 3.68 3.79 2f63A12 PRO 47 HD3 0.13 0.12 0.09 -0.04 3.65 3.95 2f63A12 GLN 48 H 0.01 0.16 0.12 -0.55 8.47 8.21 2f63A12 GLN 48 HA -0.00 0.01 0.45 -0.75 4.36 4.07 2f63A12 GLN 48 HB2 -0.02 -0.00 0.11 -0.04 2.15 2.19 2f63A12 GLN 48 HB3 -0.04 0.06 -0.26 -0.04 2.02 1.74 2f63A12 GLN 48 HG2 -0.03 -0.24 0.18 -0.04 2.40 2.27 2f63A12 GLN 48 HG3 -0.02 -0.01 -0.08 -0.04 2.39 2.23 2f63A12 GLN 48 HE21 -0.10 0.04 0.21 -0.04 6.97 7.07 2f63A12 GLN 48 HE22 -0.26 0.01 0.00 -0.04 7.69 7.41 2f63A12 ASP 49 H -0.02 0.54 -0.52 -0.55 8.40 7.86 2f63A12 ASP 49 HA 0.01 0.04 0.18 -0.75 4.63 4.11 2f63A12 ASP 49 HB2 0.01 0.29 0.55 -0.04 2.71 3.53 2f63A12 ASP 49 HB3 0.01 -0.10 -0.22 -0.04 2.70 2.36 2f63A12 GLN 50 H -0.04 0.07 0.09 -0.55 8.47 8.05 2f63A12 GLN 50 HA -0.08 -0.02 0.36 -0.75 4.36 3.86 2f63A12 GLN 50 HB2 0.00 0.20 -0.21 -0.04 2.15 2.11 2f63A12 GLN 50 HB3 -0.00 -0.01 0.30 -0.04 2.02 2.26 2f63A12 GLN 50 HG2 -0.01 -0.09 0.04 -0.04 2.40 2.30 2f63A12 GLN 50 HG3 -0.11 -0.16 -0.01 -0.04 2.39 2.07 2f63A12 GLN 50 HE21 -0.01 -0.13 -0.63 -0.04 6.97 6.16 2f63A12 GLN 50 HE22 0.00 0.02 -0.52 -0.04 7.69 7.15 2f63A12 PRO 51 HA 0.05 0.19 0.46 -0.51 4.44 4.64 2f63A12 PRO 51 HB2 0.10 0.01 0.09 -0.04 2.28 2.44 2f63A12 PRO 51 HB3 0.06 0.09 0.05 -0.04 2.02 2.17 2f63A12 PRO 51 HG2 0.05 -0.02 -0.25 -0.04 2.03 1.77 2f63A12 PRO 51 HG3 0.03 0.09 -0.19 -0.04 2.03 1.92 2f63A12 PRO 51 HD2 0.02 0.05 -0.07 -0.04 3.68 3.64 2f63A12 PRO 51 HD3 -0.01 -0.10 -0.02 -0.04 3.65 3.48 2f63A12 ASP 52 H 0.12 0.13 0.12 -0.55 8.40 8.23 2f63A12 ASP 52 HA 0.17 0.10 0.43 -0.75 4.63 4.57 2f63A12 ASP 52 HB2 0.46 0.01 0.11 -0.04 2.71 3.25 2f63A12 ASP 52 HB3 0.08 0.02 0.15 -0.04 2.70 2.91 2f63A12 TYR 53 H 0.27 0.55 0.50 -0.55 8.29 9.06 2f63A12 TYR 53 HA 0.07 0.13 0.55 -0.75 4.56 4.56 2f63A12 TYR 53 HB2 0.02 -0.01 0.18 -0.04 3.06 3.21 2f63A12 TYR 53 HB3 0.06 0.23 0.22 -0.04 2.98 3.45 2f63A12 TYR 53 HD2 -0.08 0.02 -0.19 -0.04 7.15 6.86 2f63A12 TYR 53 HE2 -0.29 -0.05 -0.18 -0.04 6.85 6.29 2f63A12 LEU 54 H 0.00 0.52 0.41 -0.55 8.37 8.76 2f63A12 LEU 54 HA 0.11 0.33 0.89 -0.75 4.35 4.93 2f63A12 LEU 54 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.49 2f63A12 LEU 54 HB3 -0.14 0.03 0.16 -0.04 1.64 1.65 2f63A12 LEU 54 HG -0.01 0.09 -0.24 -0.04 1.64 1.44 2f63A12 LEU 54 HD13 0.21 -0.05 -0.20 -0.04 0.93 0.85 2f63A12 LEU 54 HD23 -0.44 -0.03 -0.22 -0.04 0.89 0.16 2f63A12 ASN 55 H 0.03 0.60 0.33 -0.55 8.53 8.94 2f63A12 ASN 55 HA -0.20 0.53 1.00 -0.75 4.76 5.33 2f63A12 ASN 55 HB2 0.04 -0.02 0.09 -0.04 2.88 2.96 2f63A12 ASN 55 HB3 -0.03 -0.03 0.07 -0.04 2.79 2.75 2f63A12 ASN 55 HD21 -1.11 -0.13 -0.19 -0.04 7.03 5.56 2f63A12 ASN 55 HD22 -0.42 0.68 0.02 -0.04 7.74 7.97 2f63A12 ALA 56 H -0.03 0.19 0.11 -0.55 8.40 8.11 2f63A12 ALA 56 HA 0.06 0.07 0.56 -0.75 4.34 4.28 2f63A12 ALA 56 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31 2f63A12 ALA 57 H -0.05 0.04 0.08 -0.55 8.40 7.93 2f63A12 ALA 57 HA -0.01 0.35 0.68 -0.75 4.34 4.60 2f63A12 ALA 57 HB3 -0.05 -0.03 -0.17 -0.04 1.41 1.12 2f63A12 VAL 58 H -0.04 0.30 0.20 -0.55 8.24 8.16 2f63A12 VAL 58 HA -0.08 0.04 0.57 -0.75 4.13 3.91 2f63A12 VAL 58 HB -0.04 0.15 -0.02 -0.04 2.12 2.16 2f63A12 VAL 58 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.89 2f63A12 VAL 58 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 2f63A12 ALA 59 H -0.13 0.21 0.14 -0.55 8.40 8.08 2f63A12 ALA 59 HA -0.11 0.34 0.70 -0.75 4.34 4.52 2f63A12 ALA 59 HB3 -0.21 0.00 0.10 -0.04 1.41 1.26 2f63A12 LEU 60 H 0.06 0.59 0.44 -0.55 8.37 8.91 2f63A12 LEU 60 HA 0.05 -0.03 0.47 -0.75 4.35 4.08 2f63A12 LEU 60 HB2 0.05 0.05 0.06 -0.04 1.64 1.76 2f63A12 LEU 60 HB3 0.11 -0.09 0.22 -0.04 1.64 1.83 2f63A12 LEU 60 HG 0.09 -0.04 -0.46 -0.04 1.64 1.19 2f63A12 LEU 60 HD13 0.03 -0.02 -0.27 -0.04 0.93 0.62 2f63A12 LEU 60 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 2f63A12 GLU 61 H 0.08 0.35 0.34 -0.55 8.60 8.82 2f63A12 GLU 61 HA 0.05 0.04 0.64 -0.75 4.29 4.27 2f63A12 GLU 61 HB2 0.02 -0.07 0.19 -0.04 2.09 2.19 2f63A12 GLU 61 HB3 0.06 0.18 0.32 -0.04 1.99 2.50 2f63A12 GLU 61 HG2 0.01 -0.00 -0.11 -0.04 2.34 2.19 2f63A12 GLU 61 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 2f63A12 THR 62 H 0.12 0.35 0.48 -0.55 8.28 8.68 2f63A12 THR 62 HA 0.10 0.08 0.93 -0.75 4.39 4.75 2f63A12 THR 62 HB 0.11 -0.11 -0.05 -0.04 4.32 4.23 2f63A12 THR 62 HG23 0.29 0.00 0.03 -0.04 1.22 1.49 2f63A12 SER 63 H 0.09 0.21 0.02 -0.55 8.46 8.24 2f63A12 SER 63 HA 0.12 0.28 0.85 -0.75 4.49 4.98 2f63A12 SER 63 HB2 0.05 -0.06 0.02 -0.04 3.95 3.92 2f63A12 SER 63 HB3 0.05 -0.04 0.14 -0.04 3.93 4.04 2f63A12 LEU 64 H 0.14 0.13 -0.09 -0.55 8.37 8.00 2f63A12 LEU 64 HA 0.07 0.00 0.45 -0.75 4.35 4.13 2f63A12 LEU 64 HB2 0.07 0.59 0.25 -0.04 1.64 2.51 2f63A12 LEU 64 HB3 0.07 -0.12 -0.04 -0.04 1.64 1.51 2f63A12 LEU 64 HG 0.18 0.21 -0.09 -0.04 1.64 1.90 2f63A12 LEU 64 HD13 0.07 -0.03 -0.25 -0.04 0.93 0.67 2f63A12 LEU 64 HD23 0.09 -0.05 -0.02 -0.04 0.89 0.87 2f63A12 ALA 65 H 0.03 0.11 0.12 -0.55 8.40 8.11 2f63A12 ALA 65 HA 0.02 0.21 0.39 -0.75 4.34 4.21 2f63A12 ALA 65 HB3 -0.03 -0.01 0.14 -0.04 1.41 1.47 2f63A12 PRO 66 HA -1.14 0.14 0.34 -0.51 4.44 3.27 2f63A12 PRO 66 HB2 -0.05 -0.01 -0.09 -0.04 2.28 2.09 2f63A12 PRO 66 HB3 0.09 0.08 0.08 -0.04 2.02 2.23 2f63A12 PRO 66 HG2 0.09 0.01 0.05 -0.04 2.03 2.15 2f63A12 PRO 66 HG3 0.42 0.14 0.07 -0.04 2.03 2.62 2f63A12 PRO 66 HD2 0.02 0.03 0.20 -0.04 3.68 3.89 2f63A12 PRO 66 HD3 0.13 0.31 0.17 -0.04 3.65 4.23 2f63A12 GLU 67 H -0.12 0.06 -0.54 -0.55 8.60 7.46 2f63A12 GLU 67 HA -0.13 0.16 0.67 -0.75 4.29 4.24 2f63A12 GLU 67 HB2 -0.08 -0.00 -0.04 -0.04 2.09 1.93 2f63A12 GLU 67 HB3 -0.07 0.05 -0.06 -0.04 1.99 1.87 2f63A12 GLU 67 HG2 -0.06 -0.03 -0.01 -0.04 2.34 2.20 2f63A12 GLU 67 HG3 -0.07 -0.01 -0.05 -0.04 2.34 2.16 2f63A12 GLU 68 H -0.13 0.09 -0.15 -0.55 8.60 7.86 2f63A12 GLU 68 HA -0.23 0.13 0.62 -0.75 4.29 4.06 2f63A12 GLU 68 HB2 -0.13 -0.02 0.04 -0.04 2.09 1.94 2f63A12 GLU 68 HB3 -0.09 0.03 0.04 -0.04 1.99 1.93 2f63A12 GLU 68 HG2 -1.01 0.05 -0.06 -0.04 2.34 1.27 2f63A12 GLU 68 HG3 -0.44 0.00 0.02 -0.04 2.34 1.89 2f63A12 LEU 69 H -0.19 0.60 -0.21 -0.55 8.37 8.02 2f63A12 LEU 69 HA 0.07 0.14 0.31 -0.75 4.35 4.12 2f63A12 LEU 69 HB2 -0.22 0.16 -0.17 -0.04 1.64 1.37 2f63A12 LEU 69 HB3 -0.42 -0.08 -0.00 -0.04 1.64 1.10 2f63A12 LEU 69 HG -0.07 0.06 -0.11 -0.04 1.64 1.48 2f63A12 LEU 69 HD13 -0.04 -0.03 -0.28 -0.04 0.93 0.53 2f63A12 LEU 69 HD23 0.06 0.01 -0.07 -0.04 0.89 0.84 2f63A12 LEU 70 H -0.19 0.25 -0.20 -0.55 8.37 7.68 2f63A12 LEU 70 HA -0.05 0.07 0.32 -0.75 4.35 3.94 2f63A12 LEU 70 HB2 -0.11 0.02 0.15 -0.04 1.64 1.66 2f63A12 LEU 70 HB3 -0.10 0.01 0.04 -0.04 1.64 1.55 2f63A12 LEU 70 HG -0.05 0.20 -0.03 -0.04 1.64 1.72 2f63A12 LEU 70 HD13 -0.02 0.09 0.10 -0.04 0.93 1.06 2f63A12 LEU 70 HD23 -0.05 0.09 0.29 -0.04 0.89 1.18 2f63A12 ASN 71 H -0.13 0.17 -0.54 -0.55 8.53 7.48 2f63A12 ASN 71 HA -0.08 0.02 0.27 -0.75 4.76 4.22 2f63A12 ASN 71 HB2 -0.13 0.07 0.15 -0.04 2.88 2.92 2f63A12 ASN 71 HB3 -0.26 0.05 0.15 -0.04 2.79 2.69 2f63A12 ASN 71 HD21 -0.09 -0.10 0.04 -0.04 7.03 6.85 2f63A12 ASN 71 HD22 -0.08 0.01 0.02 -0.04 7.74 7.65 2f63A12 HIS 72 H -0.08 0.44 -0.64 -0.55 8.41 7.58 2f63A12 HIS 72 HA -0.03 0.00 0.58 -0.75 4.63 4.43 2f63A12 HIS 72 HB2 -0.04 0.20 0.25 -0.04 3.26 3.64 2f63A12 HIS 72 HB3 -0.02 -0.06 0.00 -0.04 3.20 3.07 2f63A12 HIS 72 HD2 -0.03 -0.06 -0.21 -0.04 6.97 6.62 2f63A12 HIS 72 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.65 2f63A12 THR 73 H 0.05 0.58 0.08 -0.55 8.28 8.43 2f63A12 THR 73 HA 0.02 0.01 0.34 -0.75 4.39 4.01 2f63A12 THR 73 HB 0.01 -0.07 0.04 -0.04 4.32 4.26 2f63A12 THR 73 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.08 2f63A12 GLN 74 H 0.00 0.38 -0.78 -0.55 8.47 7.52 2f63A12 GLN 74 HA -0.01 0.04 0.41 -0.75 4.36 4.05 2f63A12 GLN 74 HB2 -0.02 0.44 0.16 -0.04 2.15 2.69 2f63A12 GLN 74 HB3 -0.01 -0.09 0.03 -0.04 2.02 1.90 2f63A12 GLN 74 HG2 -0.03 0.20 -0.11 -0.04 2.40 2.41 2f63A12 GLN 74 HG3 -0.04 -0.12 0.01 -0.04 2.39 2.21 2f63A12 GLN 74 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.92 2f63A12 GLN 74 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.57 2f63A12 ARG 75 H 0.03 0.52 -0.12 -0.55 8.46 8.33 2f63A12 ARG 75 HA 0.01 -0.01 0.47 -0.75 4.34 4.05 2f63A12 ARG 75 HB2 0.06 0.27 0.21 -0.04 1.90 2.40 2f63A12 ARG 75 HB3 0.02 -0.05 0.04 -0.04 1.80 1.77 2f63A12 ARG 75 HG2 0.06 -0.01 0.06 -0.04 1.67 1.74 2f63A12 ARG 75 HG3 0.02 -0.06 0.08 -0.04 1.67 1.66 2f63A12 ARG 75 HD2 0.01 -0.12 -0.01 -0.04 3.22 3.06 2f63A12 ARG 75 HD3 0.04 0.16 0.18 -0.04 3.22 3.56 2f63A12 ILE 76 H 0.01 0.37 -0.56 -0.55 8.25 7.53 2f63A12 ILE 76 HA -0.00 0.03 0.34 -0.75 4.18 3.79 2f63A12 ILE 76 HB -0.00 0.24 0.09 -0.04 1.89 2.17 2f63A12 ILE 76 HG12 -0.01 -0.05 -0.06 -0.04 1.49 1.33 2f63A12 ILE 76 HG13 0.01 0.04 0.02 -0.04 1.21 1.24 2f63A12 ILE 76 HG23 -0.01 0.00 -0.00 -0.04 0.93 0.88 2f63A12 ILE 76 HD13 -0.00 0.05 0.00 -0.04 0.88 0.89 2f63A12 GLU 77 H 0.00 0.39 -0.53 -0.55 8.60 7.91 2f63A12 GLU 77 HA -0.00 0.08 0.36 -0.75 4.29 3.97 2f63A12 GLU 77 HB2 -0.00 0.30 0.19 -0.04 2.09 2.54 2f63A12 GLU 77 HB3 -0.00 -0.07 0.00 -0.04 1.99 1.88 2f63A12 GLU 77 HG2 0.00 -0.07 -0.08 -0.04 2.34 2.15 2f63A12 GLU 77 HG3 -0.00 0.10 0.08 -0.04 2.34 2.47 2f63A12 LEU 78 H -0.00 0.28 -0.17 -0.55 8.37 7.93 2f63A12 LEU 78 HA -0.00 -0.02 0.57 -0.75 4.35 4.15 2f63A12 LEU 78 HB2 0.00 0.13 0.15 -0.04 1.64 1.88 2f63A12 LEU 78 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.64 2f63A12 LEU 78 HG -0.00 0.08 0.06 -0.04 1.64 1.74 2f63A12 LEU 78 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 2f63A12 LEU 78 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 2f63A12 GLN 79 H -0.00 0.61 -0.10 -0.55 8.47 8.43 2f63A12 GLN 79 HA -0.01 0.04 0.45 -0.75 4.36 4.08 2f63A12 GLN 79 HB2 -0.01 0.07 0.03 -0.04 2.15 2.19 2f63A12 GLN 79 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.02 2f63A12 GLN 79 HG2 -0.01 -0.07 0.00 -0.04 2.40 2.29 2f63A12 GLN 79 HG3 -0.00 0.37 0.05 -0.04 2.39 2.77 2f63A12 GLN 79 HE21 -0.01 0.01 -0.07 -0.04 6.97 6.85 2f63A12 GLN 79 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.56 2f63A12 GLN 80 H -0.01 0.13 -0.98 -0.55 8.47 7.07 2f63A12 GLN 80 HA -0.02 0.13 0.78 -0.75 4.36 4.50 2f63A12 GLN 80 HB2 -0.02 0.03 -0.07 -0.04 2.15 2.05 2f63A12 GLN 80 HB3 -0.01 0.06 -0.04 -0.04 2.02 1.99 2f63A12 GLN 80 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.32 2f63A12 GLN 80 HG3 -0.02 0.04 0.07 -0.04 2.39 2.43 2f63A12 GLN 80 HE21 -0.03 -0.05 0.09 -0.04 6.97 6.94 2f63A12 GLN 80 HE22 -0.03 -0.00 0.05 -0.04 7.69 7.67 2f63A12 GLY 81 H -0.01 0.27 -0.41 -0.55 8.43 7.74 2f63A12 GLY 81 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.87 2f63A12 GLY 81 HA3 -0.01 0.00 0.40 -0.51 4.01 3.89 2f63A12 ARG 82 H -0.00 0.02 0.12 -0.55 8.46 8.05 2f63A12 ARG 82 HA -0.00 0.10 0.27 -0.75 4.34 3.95 2f63A12 ARG 82 HB2 -0.00 -0.03 0.04 -0.04 1.90 1.87 2f63A12 ARG 82 HB3 -0.00 -0.10 -0.08 -0.04 1.80 1.58 2f63A12 ARG 82 HG2 -0.00 0.06 -0.09 -0.04 1.67 1.60 2f63A12 ARG 82 HG3 -0.00 -0.03 -0.04 -0.04 1.67 1.56 2f63A12 ARG 82 HD2 0.00 0.16 0.08 -0.04 3.22 3.41 2f63A12 ARG 82 HD3 0.00 -0.16 0.03 -0.04 3.22 3.05 2f63A12 VAL 83 H 0.00 0.17 -0.03 -0.55 8.24 7.83 2f63A12 VAL 83 HA 0.00 0.15 0.72 -0.75 4.13 4.24 2f63A12 VAL 83 HB 0.00 -0.13 0.08 -0.04 2.12 2.03 2f63A12 VAL 83 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 2f63A12 VAL 83 HG23 0.00 0.03 -0.28 -0.04 0.95 0.65 2f63A12 ARG 84 H 0.00 0.17 -0.02 -0.55 8.46 8.06 2f63A12 ARG 84 HA 0.00 0.02 0.47 -0.75 4.34 4.07 2f63A12 ARG 84 HB2 0.00 0.02 0.08 -0.04 1.90 1.96 2f63A12 ARG 84 HB3 0.00 0.02 -0.05 -0.04 1.80 1.73 2f63A12 ARG 84 HG2 0.00 0.04 -0.03 -0.04 1.67 1.63 2f63A12 ARG 84 HG3 0.00 -0.05 -0.05 -0.04 1.67 1.53 2f63A12 ARG 84 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2f63A12 ARG 84 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2f63A12 LYS 85 H 0.00 0.07 0.01 -0.55 8.42 7.94 2f63A12 LYS 85 HA 0.01 0.17 0.67 -0.75 4.32 4.41 2f63A12 LYS 85 HB2 0.00 -0.13 0.14 -0.04 1.87 1.85 2f63A12 LYS 85 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 2f63A12 LYS 85 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 2f63A12 LYS 85 HG3 0.00 0.06 -0.63 -0.04 1.46 0.85 2f63A12 LYS 85 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 2f63A12 LYS 85 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2f63A12 LYS 85 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 2f63A12 LYS 85 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2f63A12 ALA 86 H 0.00 0.21 0.11 -0.55 8.40 8.18 2f63A12 ALA 86 HA 0.01 0.20 0.78 -0.75 4.34 4.58 2f63A12 ALA 86 HB3 0.02 0.00 0.07 -0.04 1.41 1.45 2f63A12 GLU 87 H 0.02 0.25 -0.04 -0.55 8.60 8.29 2f63A12 GLU 87 HA 0.01 0.13 0.79 -0.75 4.29 4.46 2f63A12 GLU 87 HB2 0.00 -0.02 -0.13 -0.04 2.09 1.91 2f63A12 GLU 87 HB3 0.01 -0.01 0.14 -0.04 1.99 2.08 2f63A12 GLU 87 HG2 0.01 0.00 -0.09 -0.04 2.34 2.23 2f63A12 GLU 87 HG3 -0.01 0.19 -0.11 -0.04 2.34 2.36 2f63A12 ARG 88 H 0.06 -0.01 -0.07 -0.55 8.46 7.89 2f63A12 ARG 88 HA 0.08 0.28 0.92 -0.75 4.34 4.86 2f63A12 ARG 88 HB2 0.07 -0.05 -0.00 -0.04 1.90 1.88 2f63A12 ARG 88 HB3 0.13 -0.08 0.10 -0.04 1.80 1.91 2f63A12 ARG 88 HG2 0.06 0.04 0.03 -0.04 1.67 1.76 2f63A12 ARG 88 HG3 0.06 -0.01 -0.02 -0.04 1.67 1.65 2f63A12 ARG 88 HD2 0.11 -0.02 -0.18 -0.04 3.22 3.09 2f63A12 ARG 88 HD3 0.13 0.07 -0.31 -0.04 3.22 3.08 2f63A12 TRP 89 H 0.21 -0.08 0.15 -0.55 7.97 7.71 2f63A12 TRP 89 HA 0.03 0.28 0.87 -0.75 4.62 5.04 2f63A12 TRP 89 HB2 0.03 -0.02 -0.06 -0.04 3.23 3.14 2f63A12 TRP 89 HB3 0.02 -0.06 0.04 -0.04 3.23 3.19 2f63A12 TRP 89 HD1 0.09 0.04 0.09 -0.04 7.22 7.40 2f63A12 TRP 89 HE1 0.11 -0.01 0.03 -0.04 10.20 10.29 2f63A12 TRP 89 HE3 0.02 -0.12 -0.06 -0.04 7.59 7.39 2f63A12 TRP 89 HZ2 0.08 -0.01 0.02 -0.04 7.44 7.50 2f63A12 TRP 89 HZ3 0.04 -0.08 -0.13 -0.04 7.13 6.91 2f63A12 TRP 89 HH2 0.06 -0.03 -0.01 -0.04 7.19 7.18 2f63A12 GLY 90 H 0.04 -0.26 0.01 -0.55 8.43 7.67 2f63A12 GLY 90 HA2 -0.35 0.40 0.76 -0.51 4.01 4.31 2f63A12 GLY 90 HA3 -0.15 -0.07 0.23 -0.51 4.01 3.51 2f63A12 PRO 91 HA -0.09 0.22 0.41 -0.51 4.44 4.47 2f63A12 PRO 91 HB2 -0.04 -0.07 -0.31 -0.04 2.28 1.82 2f63A12 PRO 91 HB3 -0.17 0.13 -0.11 -0.04 2.02 1.83 2f63A12 PRO 91 HG2 -0.52 -0.14 -0.01 -0.04 2.03 1.32 2f63A12 PRO 91 HG3 -1.35 0.15 -0.01 -0.04 2.03 0.78 2f63A12 PRO 91 HD2 -0.26 0.04 0.05 -0.04 3.68 3.47 2f63A12 PRO 91 HD3 -0.44 0.29 0.08 -0.04 3.65 3.53 2f63A12 ARG 92 H -0.14 0.06 -0.07 -0.55 8.46 7.76 2f63A12 ARG 92 HA -0.03 -0.08 0.31 -0.75 4.34 3.78 2f63A12 ARG 92 HB2 -0.03 0.01 -0.17 -0.04 1.90 1.67 2f63A12 ARG 92 HB3 -0.02 0.38 -0.02 -0.04 1.80 2.10 2f63A12 ARG 92 HG2 -0.01 0.06 -0.06 -0.04 1.67 1.62 2f63A12 ARG 92 HG3 -0.01 -0.28 -0.00 -0.04 1.67 1.34 2f63A12 ARG 92 HD2 -0.01 0.15 0.17 -0.04 3.22 3.50 2f63A12 ARG 92 HD3 -0.00 0.25 -0.10 -0.04 3.22 3.33 2f63A12 THR 93 H 0.02 -0.04 -0.02 -0.55 8.28 7.69 2f63A12 THR 93 HA 0.03 -0.38 0.40 -0.75 4.39 3.68 2f63A12 THR 93 HB 0.01 0.23 0.32 -0.04 4.32 4.84 2f63A12 THR 93 HG23 0.00 0.03 -0.09 -0.04 1.22 1.13 2f63A12 LEU 94 H 0.02 0.82 -0.51 -0.55 8.37 8.15 2f63A12 LEU 94 HA 0.06 0.28 0.37 -0.75 4.35 4.30 2f63A12 LEU 94 HB2 0.01 0.20 -0.02 -0.04 1.64 1.78 2f63A12 LEU 94 HB3 0.01 -0.03 -0.10 -0.04 1.64 1.47 2f63A12 LEU 94 HG 0.01 -0.07 -0.30 -0.04 1.64 1.23 2f63A12 LEU 94 HD13 0.00 -0.01 0.07 -0.04 0.93 0.96 2f63A12 LEU 94 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 2f63A12 ASP 95 H 0.05 0.07 -0.04 -0.55 8.40 7.93 2f63A12 ASP 95 HA 0.01 0.15 0.55 -0.75 4.63 4.59 2f63A12 ASP 95 HB2 -0.01 0.24 -0.12 -0.04 2.71 2.77 2f63A12 ASP 95 HB3 0.04 -0.12 -0.01 -0.04 2.70 2.57 2f63A12 LEU 96 H 0.01 0.20 -0.00 -0.55 8.37 8.03 2f63A12 LEU 96 HA 0.02 0.51 1.01 -0.75 4.35 5.14 2f63A12 LEU 96 HB2 0.01 -0.07 -0.10 -0.04 1.64 1.44 2f63A12 LEU 96 HB3 0.00 -0.04 -0.05 -0.04 1.64 1.51 2f63A12 LEU 96 HG 0.00 -0.08 -0.06 -0.04 1.64 1.46 2f63A12 LEU 96 HD13 0.00 0.07 0.02 -0.04 0.93 0.98 2f63A12 LEU 96 HD23 0.00 0.06 -0.01 -0.04 0.89 0.91 2f63A12 ASP 97 H 0.03 0.28 0.22 -0.55 8.40 8.38 2f63A12 ASP 97 HA -0.01 0.20 0.91 -0.75 4.63 4.97 2f63A12 ASP 97 HB2 0.03 0.00 -0.04 -0.04 2.71 2.66 2f63A12 ASP 97 HB3 -0.00 0.04 -0.10 -0.04 2.70 2.59 2f63A12 ILE 98 H -0.01 0.15 0.13 -0.55 8.25 7.97 2f63A12 ILE 98 HA 0.06 0.02 0.40 -0.75 4.18 3.90 2f63A12 ILE 98 HB -0.05 0.04 0.23 -0.04 1.89 2.07 2f63A12 ILE 98 HG12 -0.02 -0.00 -0.06 -0.04 1.49 1.37 2f63A12 ILE 98 HG13 -0.06 -0.04 0.01 -0.04 1.21 1.08 2f63A12 ILE 98 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.85 2f63A12 ILE 98 HD13 -0.36 -0.10 0.05 -0.04 0.88 0.44 2f63A12 MET 99 H 0.09 0.55 0.47 -0.55 8.47 9.04 2f63A12 MET 99 HA 0.10 -0.01 0.39 -0.75 4.52 4.25 2f63A12 MET 99 HB2 0.15 0.20 0.13 -0.04 2.15 2.59 2f63A12 MET 99 HB3 0.15 -0.13 0.09 -0.04 2.03 2.11 2f63A12 MET 99 HG2 0.10 0.31 0.20 -0.04 2.63 3.20 2f63A12 MET 99 HG3 0.13 -0.06 0.06 -0.04 2.56 2.66 2f63A12 MET 99 HE3 0.09 -0.00 -0.03 -0.04 2.10 2.11 2f63A12 LEU 100 H 0.09 0.04 -0.35 -0.55 8.37 7.60 2f63A12 LEU 100 HA -0.17 0.08 0.44 -0.75 4.35 3.95 2f63A12 LEU 100 HB2 0.09 -0.03 -0.23 -0.04 1.64 1.43 2f63A12 LEU 100 HB3 -0.83 -0.00 0.06 -0.04 1.64 0.82 2f63A12 LEU 100 HG 0.01 0.28 0.18 -0.04 1.64 2.07 2f63A12 LEU 100 HD13 0.23 -0.03 -0.07 -0.04 0.93 1.03 2f63A12 LEU 100 HD23 -0.52 -0.02 -0.02 -0.04 0.89 0.28 2f63A12 PHE 101 H -0.05 0.23 -0.02 -0.55 8.34 7.95 2f63A12 PHE 101 HA -0.12 0.31 1.08 -0.75 4.62 5.13 2f63A12 PHE 101 HB2 -0.05 -0.07 -0.02 -0.04 3.15 2.97 2f63A12 PHE 101 HB3 -0.08 -0.01 0.17 -0.04 3.06 3.10 2f63A12 PHE 101 HD2 -0.02 -0.10 -0.02 -0.04 7.28 7.10 2f63A12 PHE 101 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 2f63A12 PHE 101 HZ 0.01 0.24 -0.20 -0.04 7.32 7.33 2f63A12 GLY 102 H -0.45 0.33 0.03 -0.55 8.43 7.80 2f63A12 GLY 102 HA2 -0.29 0.05 0.35 -0.51 4.01 3.62 2f63A12 GLY 102 HA3 -0.37 -0.01 0.51 -0.51 4.01 3.62 2f63A12 ASN 103 H -0.16 0.07 0.27 -0.55 8.53 8.17 2f63A12 ASN 103 HA -0.16 0.19 0.90 -0.75 4.76 4.94 2f63A12 ASN 103 HB2 -0.04 -0.01 0.16 -0.04 2.88 2.94 2f63A12 ASN 103 HB3 -0.07 0.09 -0.01 -0.04 2.79 2.76 2f63A12 ASN 103 HD21 -0.03 -0.00 -0.10 -0.04 7.03 6.86 2f63A12 ASN 103 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 2f63A12 GLU 104 H -0.08 0.07 0.18 -0.55 8.60 8.22 2f63A12 GLU 104 HA -0.01 0.09 0.46 -0.75 4.29 4.07 2f63A12 GLU 104 HB2 0.05 -0.09 0.10 -0.04 2.09 2.11 2f63A12 GLU 104 HB3 0.04 0.01 0.15 -0.04 1.99 2.15 2f63A12 GLU 104 HG2 0.36 -0.00 0.05 -0.04 2.34 2.70 2f63A12 GLU 104 HG3 0.12 0.27 0.11 -0.04 2.34 2.81 2f63A12 VAL 105 H 0.00 0.14 0.05 -0.55 8.24 7.89 2f63A12 VAL 105 HA -0.03 0.11 0.68 -0.75 4.13 4.13 2f63A12 VAL 105 HB -0.01 -0.02 0.11 -0.04 2.12 2.17 2f63A12 VAL 105 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2f63A12 VAL 105 HG23 -0.03 0.09 -0.09 -0.04 0.95 0.88 2f63A12 ILE 106 H -0.01 0.23 -0.00 -0.55 8.25 7.91 2f63A12 ILE 106 HA -0.01 0.19 0.82 -0.75 4.18 4.43 2f63A12 ILE 106 HB -0.02 -0.05 -0.05 -0.04 1.89 1.73 2f63A12 ILE 106 HG12 0.00 0.15 -0.08 -0.04 1.49 1.53 2f63A12 ILE 106 HG13 0.01 -0.18 -0.53 -0.04 1.21 0.47 2f63A12 ILE 106 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 2f63A12 ILE 106 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2f63A12 ASN 107 H -0.01 0.23 0.06 -0.55 8.53 8.26 2f63A12 ASN 107 HA -0.03 0.16 0.95 -0.75 4.76 5.09 2f63A12 ASN 107 HB2 0.00 -0.00 0.18 -0.04 2.88 3.01 2f63A12 ASN 107 HB3 -0.00 0.11 0.04 -0.04 2.79 2.89 2f63A12 ASN 107 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.91 2f63A12 ASN 107 HD22 0.02 0.03 -0.01 -0.04 7.74 7.73 2f63A12 THR 108 H -0.03 0.34 0.03 -0.55 8.28 8.06 2f63A12 THR 108 HA -0.02 0.22 0.86 -0.75 4.39 4.70 2f63A12 THR 108 HB -0.04 0.01 0.16 -0.04 4.32 4.41 2f63A12 THR 108 HG23 -0.04 -0.00 -0.16 -0.04 1.22 0.98 2f63A12 GLU 109 H -0.04 -0.10 0.18 -0.55 8.60 8.09 2f63A12 GLU 109 HA -0.02 0.30 0.91 -0.75 4.29 4.73 2f63A12 GLU 109 HB2 -0.03 -0.14 0.16 -0.04 2.09 2.04 2f63A12 GLU 109 HB3 -0.02 0.07 0.03 -0.04 1.99 2.03 2f63A12 GLU 109 HG2 -0.01 0.13 -0.08 -0.04 2.34 2.34 2f63A12 GLU 109 HG3 -0.02 -0.11 -0.33 -0.04 2.34 1.84 2f63A12 ARG 110 H -0.04 0.05 0.21 -0.55 8.46 8.12 2f63A12 ARG 110 HA -0.04 0.25 0.65 -0.75 4.34 4.45 2f63A12 ARG 110 HB2 -0.06 -0.04 0.07 -0.04 1.90 1.83 2f63A12 ARG 110 HB3 -0.04 0.07 0.10 -0.04 1.80 1.89 2f63A12 ARG 110 HG2 -0.04 -0.09 0.05 -0.04 1.67 1.55 2f63A12 ARG 110 HG3 -0.04 0.05 0.03 -0.04 1.67 1.68 2f63A12 ARG 110 HD2 -0.02 0.04 -0.23 -0.04 3.22 2.97 2f63A12 ARG 110 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.12 2f63A12 LEU 111 H -0.06 -0.18 -0.07 -0.55 8.37 7.51 2f63A12 LEU 111 HA -0.07 0.16 0.91 -0.75 4.35 4.60 2f63A12 LEU 111 HB2 -0.10 0.12 0.13 -0.04 1.64 1.75 2f63A12 LEU 111 HB3 -0.08 -0.17 0.17 -0.04 1.64 1.53 2f63A12 LEU 111 HG -0.14 0.08 0.31 -0.04 1.64 1.85 2f63A12 LEU 111 HD13 -0.06 -0.10 -0.34 -0.04 0.93 0.39 2f63A12 LEU 111 HD23 -0.11 0.04 0.02 -0.04 0.89 0.79 2f63A12 THR 112 H -0.06 0.17 0.16 -0.55 8.28 8.00 2f63A12 THR 112 HA -0.05 0.08 0.80 -0.75 4.39 4.47 2f63A12 THR 112 HB -0.07 0.13 -0.10 -0.04 4.32 4.24 2f63A12 THR 112 HG23 -0.12 0.04 -0.16 -0.04 1.22 0.94 2f63A12 VAL 113 H -0.04 0.10 0.05 -0.55 8.24 7.81 2f63A12 VAL 113 HA -0.02 0.15 0.60 -0.75 4.13 4.11 2f63A12 VAL 113 HB -0.03 -0.09 0.06 -0.04 2.12 2.02 2f63A12 VAL 113 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.75 2f63A12 VAL 113 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 2f63A12 PRO 114 HA 0.03 0.25 0.30 -0.51 4.44 4.51 2f63A12 PRO 114 HB2 -0.10 -0.02 0.09 -0.04 2.28 2.21 2f63A12 PRO 114 HB3 -0.05 -0.01 0.08 -0.04 2.02 2.00 2f63A12 PRO 114 HG2 -0.42 0.09 0.02 -0.04 2.03 1.67 2f63A12 PRO 114 HG3 -0.45 0.04 0.08 -0.04 2.03 1.66 2f63A12 PRO 114 HD2 -0.11 0.10 0.12 -0.04 3.68 3.74 2f63A12 PRO 114 HD3 -0.10 -0.05 -0.12 -0.04 3.65 3.34 2f63A12 HIS 115 H 0.14 0.10 0.01 -0.55 8.41 8.11 2f63A12 HIS 115 HA -0.23 0.08 0.57 -0.75 4.63 4.30 2f63A12 HIS 115 HB2 -0.00 0.11 -0.05 -0.04 3.26 3.28 2f63A12 HIS 115 HB3 0.07 -0.10 0.05 -0.04 3.20 3.17 2f63A12 HIS 115 HD2 -0.15 -0.01 -0.03 -0.04 6.97 6.74 2f63A12 HIS 115 HE1 0.29 0.03 -0.09 -0.04 7.75 7.94 2f63A12 TYR 116 H -0.67 0.23 0.16 -0.55 8.29 7.46 2f63A12 TYR 116 HA 0.02 -0.09 0.32 -0.75 4.56 4.05 2f63A12 TYR 116 HB2 -0.03 0.03 0.07 -0.04 3.06 3.09 2f63A12 TYR 116 HB3 0.01 0.02 0.10 -0.04 2.98 3.07 2f63A12 TYR 116 HD2 -0.26 0.01 0.02 -0.04 7.15 6.88 2f63A12 TYR 116 HE2 0.07 0.01 -0.00 -0.04 6.85 6.89 2f63A12 ASP 117 H 0.14 -0.15 0.40 -0.55 8.40 8.24 2f63A12 ASP 117 HA 0.17 0.10 0.40 -0.75 4.63 4.55 2f63A12 ASP 117 HB2 0.05 0.16 -0.44 -0.04 2.71 2.43 2f63A12 ASP 117 HB3 0.26 -0.02 -0.14 -0.04 2.70 2.77 2f63A12 MET 118 H 0.18 0.34 0.26 -0.55 8.47 8.70 2f63A12 MET 118 HA 0.24 0.12 0.62 -0.75 4.52 4.75 2f63A12 MET 118 HB2 0.21 -0.10 -0.00 -0.04 2.15 2.21 2f63A12 MET 118 HB3 0.21 0.12 0.09 -0.04 2.03 2.42 2f63A12 MET 118 HG2 0.18 -0.00 -0.33 -0.04 2.63 2.43 2f63A12 MET 118 HG3 0.19 0.14 -0.05 -0.04 2.56 2.80 2f63A12 MET 118 HE3 0.25 0.03 -0.10 -0.04 2.10 2.24 2f63A12 LYS 119 H 0.14 0.06 -0.01 -0.55 8.42 8.06 2f63A12 LYS 119 HA 0.09 0.10 0.39 -0.75 4.32 4.15 2f63A12 LYS 119 HB2 0.04 0.07 0.12 -0.04 1.87 2.07 2f63A12 LYS 119 HB3 0.11 0.02 0.04 -0.04 1.79 1.92 2f63A12 LYS 119 HG2 0.14 -0.21 0.04 -0.04 1.46 1.39 2f63A12 LYS 119 HG3 0.10 0.09 -0.13 -0.04 1.46 1.47 2f63A12 LYS 119 HD2 0.23 0.02 -0.07 -0.04 1.69 1.84 2f63A12 LYS 119 HD3 0.17 0.02 -0.07 -0.04 1.68 1.75 2f63A12 LYS 119 HE2 0.04 0.04 -0.04 -0.04 2.99 2.99 2f63A12 LYS 119 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2f63A12 ASN 120 H 0.08 0.05 -1.18 -0.55 8.53 6.93 2f63A12 ASN 120 HA 0.02 0.24 0.75 -0.75 4.76 5.01 2f63A12 ASN 120 HB2 0.04 0.04 0.11 -0.04 2.88 3.03 2f63A12 ASN 120 HB3 0.05 -0.04 -0.22 -0.04 2.79 2.55 2f63A12 ASN 120 HD21 0.08 -0.05 -0.22 -0.04 7.03 6.81 2f63A12 ASN 120 HD22 0.13 0.07 -0.11 -0.04 7.74 7.80 2f63A12 ARG 121 H -0.01 0.21 -0.18 -0.55 8.46 7.94 2f63A12 ARG 121 HA -0.16 0.28 0.82 -0.75 4.34 4.52 2f63A12 ARG 121 HB2 -0.28 -0.07 0.25 -0.04 1.90 1.77 2f63A12 ARG 121 HB3 -1.05 -0.14 0.28 -0.04 1.80 0.85 2f63A12 ARG 121 HG2 0.05 -0.01 -0.36 -0.04 1.67 1.31 2f63A12 ARG 121 HG3 0.17 0.03 0.05 -0.04 1.67 1.89 2f63A12 ARG 121 HD2 -0.02 0.25 0.10 -0.04 3.22 3.50 2f63A12 ARG 121 HD3 0.15 0.03 -0.00 -0.04 3.22 3.35 2f63A12 GLY 122 H -0.71 -0.06 0.27 -0.55 8.43 7.38 2f63A12 GLY 122 HA2 0.01 0.06 0.61 -0.51 4.01 4.19 2f63A12 GLY 122 HA3 -0.07 0.16 0.29 -0.51 4.01 3.89 2f63A12 PHE 123 H -0.84 0.05 0.22 -0.55 8.34 7.22 2f63A12 PHE 123 HA 0.10 0.19 0.45 -0.75 4.62 4.61 2f63A12 PHE 123 HB2 0.09 0.07 -0.02 -0.04 3.15 3.25 2f63A12 PHE 123 HB3 0.13 0.07 0.04 -0.04 3.06 3.26 2f63A12 PHE 123 HD2 0.13 0.01 -0.04 -0.04 7.28 7.34 2f63A12 PHE 123 HE2 0.06 0.12 0.03 -0.04 7.38 7.54 2f63A12 PHE 123 HZ -0.02 0.12 0.04 -0.04 7.32 7.43 2f63A12 MET 124 H 0.31 -0.07 -0.16 -0.55 8.47 8.01 2f63A12 MET 124 HA 0.22 0.21 0.67 -0.75 4.52 4.86 2f63A12 MET 124 HB2 0.25 -0.02 0.07 -0.04 2.15 2.41 2f63A12 MET 124 HB3 0.22 0.05 -0.00 -0.04 2.03 2.25 2f63A12 MET 124 HG2 0.79 -0.07 -0.02 -0.04 2.63 3.30 2f63A12 MET 124 HG3 0.32 0.03 -0.02 -0.04 2.56 2.85 2f63A12 MET 124 HE3 -0.04 0.03 -0.09 -0.04 2.10 1.96 2f63A12 LEU 125 H 0.14 -0.07 -0.23 -0.55 8.37 7.66 2f63A12 LEU 125 HA 0.16 0.12 0.48 -0.75 4.35 4.36 2f63A12 LEU 125 HB2 0.11 -0.04 0.05 -0.04 1.64 1.71 2f63A12 LEU 125 HB3 0.10 0.07 -0.06 -0.04 1.64 1.72 2f63A12 LEU 125 HG 0.10 0.07 -0.10 -0.04 1.64 1.67 2f63A12 LEU 125 HD13 0.06 -0.00 -0.13 -0.04 0.93 0.81 2f63A12 LEU 125 HD23 0.15 -0.02 -0.22 -0.04 0.89 0.75 2f63A12 TRP 126 H 0.24 0.25 0.06 -0.55 7.97 7.97 2f63A12 TRP 126 HA -0.24 0.01 0.34 -0.75 4.62 3.98 2f63A12 TRP 126 HB2 -0.03 -0.16 0.15 -0.04 3.23 3.15 2f63A12 TRP 126 HB3 -0.14 0.22 0.12 -0.04 3.23 3.39 2f63A12 TRP 126 HD1 -0.26 0.07 -0.17 -0.04 7.22 6.82 2f63A12 TRP 126 HE1 0.20 0.09 -0.06 -0.04 10.20 10.38 2f63A12 TRP 126 HE3 -0.59 -0.04 0.07 -0.04 7.59 6.99 2f63A12 TRP 126 HZ2 0.21 0.02 -0.03 -0.04 7.44 7.60 2f63A12 TRP 126 HZ3 -0.21 0.02 -0.03 -0.04 7.13 6.86 2f63A12 TRP 126 HH2 0.16 0.01 -0.03 -0.04 7.19 7.29 2f63A12 PRO 127 HA -0.63 0.10 0.35 -0.51 4.44 3.74 2f63A12 PRO 127 HB2 -0.09 -0.00 0.03 -0.04 2.28 2.18 2f63A12 PRO 127 HB3 -0.19 0.02 0.09 -0.04 2.02 1.90 2f63A12 PRO 127 HG2 -0.02 0.37 0.07 -0.04 2.03 2.40 2f63A12 PRO 127 HG3 -0.43 0.07 -0.03 -0.04 2.03 1.60 2f63A12 PRO 127 HD2 0.06 -0.03 -0.69 -0.04 3.68 2.98 2f63A12 PRO 127 HD3 0.07 0.21 0.06 -0.04 3.65 3.95 2f63A12 LEU 128 H -0.02 0.30 -0.40 -0.55 8.37 7.70 2f63A12 LEU 128 HA -0.11 -0.06 0.31 -0.75 4.35 3.74 2f63A12 LEU 128 HB2 0.10 0.49 0.19 -0.04 1.64 2.38 2f63A12 LEU 128 HB3 0.14 0.01 -0.06 -0.04 1.64 1.69 2f63A12 LEU 128 HG 0.01 -0.05 -0.03 -0.04 1.64 1.52 2f63A12 LEU 128 HD13 0.08 0.01 -0.14 -0.04 0.93 0.85 2f63A12 LEU 128 HD23 0.36 0.01 -0.08 -0.04 0.89 1.15 2f63A12 PHE 129 H 0.10 0.64 -0.41 -0.55 8.34 8.11 2f63A12 PHE 129 HA -0.03 -0.11 0.24 -0.75 4.62 3.96 2f63A12 PHE 129 HB2 -0.01 0.01 0.04 -0.04 3.15 3.15 2f63A12 PHE 129 HB3 -0.10 0.37 0.10 -0.04 3.06 3.39 2f63A12 PHE 129 HD2 0.01 0.01 -0.11 -0.04 7.28 7.14 2f63A12 PHE 129 HE2 0.06 -0.04 -0.01 -0.04 7.38 7.36 2f63A12 PHE 129 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.29 2f63A12 GLU 130 H -0.21 0.35 -0.90 -0.55 8.60 7.30 2f63A12 GLU 130 HA -0.38 0.15 0.82 -0.75 4.29 4.13 2f63A12 GLU 130 HB2 -0.39 -0.01 -0.00 -0.04 2.09 1.64 2f63A12 GLU 130 HB3 -0.28 0.12 0.08 -0.04 1.99 1.87 2f63A12 GLU 130 HG2 -0.18 0.03 -0.17 -0.04 2.34 1.98 2f63A12 GLU 130 HG3 -0.21 -0.01 0.05 -0.04 2.34 2.13 2f63A12 ILE 131 H -0.22 0.23 -0.02 -0.55 8.25 7.68 2f63A12 ILE 131 HA -0.18 0.07 0.36 -0.75 4.18 3.68 2f63A12 ILE 131 HB -0.20 -0.53 0.13 -0.04 1.89 1.26 2f63A12 ILE 131 HG12 -0.34 0.24 0.13 -0.04 1.49 1.48 2f63A12 ILE 131 HG13 -0.63 0.09 -0.33 -0.04 1.21 0.30 2f63A12 ILE 131 HG23 -0.15 0.03 -0.37 -0.04 0.93 0.41 2f63A12 ILE 131 HD13 -0.29 -0.02 -0.23 -0.04 0.88 0.30 2f63A12 ALA 132 H -0.28 0.39 -0.34 -0.55 8.40 7.62 2f63A12 ALA 132 HA -0.17 0.09 0.21 -0.75 4.34 3.72 2f63A12 ALA 132 HB3 -0.21 0.00 0.07 -0.04 1.41 1.23 2f63A12 PRO 133 HA 0.17 0.09 0.55 -0.51 4.44 4.75 2f63A12 PRO 133 HB2 0.22 -0.12 0.07 -0.04 2.28 2.40 2f63A12 PRO 133 HB3 0.05 -0.01 0.09 -0.04 2.02 2.10 2f63A12 PRO 133 HG2 -0.22 -0.04 -0.08 -0.04 2.03 1.64 2f63A12 PRO 133 HG3 -0.96 0.43 0.16 -0.04 2.03 1.62 2f63A12 PRO 133 HD2 -0.19 0.07 0.05 -0.04 3.68 3.57 2f63A12 PRO 133 HD3 -0.32 0.24 -0.14 -0.04 3.65 3.39 2f63A12 GLU 134 H 0.03 0.15 -0.56 -0.55 8.60 7.69 2f63A12 GLU 134 HA 0.06 0.13 0.56 -0.75 4.29 4.28 2f63A12 GLU 134 HB2 0.02 0.02 0.13 -0.04 2.09 2.22 2f63A12 GLU 134 HB3 -0.00 0.02 0.02 -0.04 1.99 1.98 2f63A12 GLU 134 HG2 0.02 -0.05 -0.11 -0.04 2.34 2.17 2f63A12 GLU 134 HG3 0.05 0.02 -0.24 -0.04 2.34 2.13 2f63A12 LEU 135 H 0.19 -0.03 -0.79 -0.55 8.37 7.20 2f63A12 LEU 135 HA 0.07 0.14 0.59 -0.75 4.35 4.39 2f63A12 LEU 135 HB2 0.27 0.09 0.03 -0.04 1.64 1.98 2f63A12 LEU 135 HB3 0.11 -0.11 -0.05 -0.04 1.64 1.55 2f63A12 LEU 135 HG -0.14 -0.02 -0.00 -0.04 1.64 1.44 2f63A12 LEU 135 HD13 -0.86 0.02 -0.06 -0.04 0.93 -0.02 2f63A12 LEU 135 HD23 -0.10 0.08 -0.23 -0.04 0.89 0.59 2f63A12 VAL 136 H 0.05 0.22 0.12 -0.55 8.24 8.08 2f63A12 VAL 136 HA 0.20 0.41 1.15 -0.75 4.13 5.14 2f63A12 VAL 136 HB 0.08 -0.04 -0.18 -0.04 2.12 1.94 2f63A12 VAL 136 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.95 2f63A12 VAL 136 HG23 0.08 0.07 -0.22 -0.04 0.95 0.83 2f63A12 PHE 137 H 0.48 0.42 0.19 -0.55 8.34 8.88 2f63A12 PHE 137 HA -0.02 0.21 0.46 -0.75 4.62 4.51 2f63A12 PHE 137 HB2 0.01 -0.27 0.16 -0.04 3.15 3.01 2f63A12 PHE 137 HB3 0.00 0.06 0.13 -0.04 3.06 3.20 2f63A12 PHE 137 HD2 0.00 -0.00 -0.07 -0.04 7.28 7.17 2f63A12 PHE 137 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 2f63A12 PHE 137 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.24 2f63A12 PRO 138 HA 0.03 0.08 0.35 -0.51 4.44 4.39 2f63A12 PRO 138 HB2 0.05 -0.04 0.01 -0.04 2.28 2.26 2f63A12 PRO 138 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 2f63A12 PRO 138 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2f63A12 PRO 138 HG3 -0.02 0.31 0.24 -0.04 2.03 2.52 2f63A12 PRO 138 HD2 0.06 0.00 0.22 -0.04 3.68 3.92 2f63A12 PRO 138 HD3 -0.08 0.18 0.30 -0.04 3.65 4.01 2f63A12 ASP 139 H 0.15 -0.16 -0.94 -0.55 8.40 6.90 2f63A12 ASP 139 HA 0.05 0.14 0.55 -0.75 4.63 4.62 2f63A12 ASP 139 HB2 0.09 -0.12 0.12 -0.04 2.71 2.76 2f63A12 ASP 139 HB3 0.03 0.03 0.07 -0.04 2.70 2.79 2f63A12 GLY 140 H 0.04 -0.18 0.14 -0.55 8.43 7.89 2f63A12 GLY 140 HA2 0.04 0.19 0.37 -0.51 4.01 4.10 2f63A12 GLY 140 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 2f63A12 GLU 141 H 0.00 -0.11 0.22 -0.55 8.60 8.17 2f63A12 GLU 141 HA -0.08 0.20 0.77 -0.75 4.29 4.43 2f63A12 GLU 141 HB2 -0.24 0.04 0.08 -0.04 2.09 1.94 2f63A12 GLU 141 HB3 -0.66 -0.06 0.12 -0.04 1.99 1.35 2f63A12 GLU 141 HG2 -0.50 0.04 -0.08 -0.04 2.34 1.76 2f63A12 GLU 141 HG3 -0.22 0.02 0.08 -0.04 2.34 2.18 2f63A12 MET 142 H -0.07 0.14 0.26 -0.55 8.47 8.26 2f63A12 MET 142 HA 0.15 0.49 1.01 -0.75 4.52 5.41 2f63A12 MET 142 HB2 0.07 -0.25 0.13 -0.04 2.15 2.06 2f63A12 MET 142 HB3 0.11 0.14 0.18 -0.04 2.03 2.43 2f63A12 MET 142 HG2 0.09 0.19 -0.21 -0.04 2.63 2.66 2f63A12 MET 142 HG3 0.05 -0.06 -0.58 -0.04 2.56 1.93 2f63A12 MET 142 HE3 0.06 -0.04 -0.01 -0.04 2.10 2.06 2f63A12 LEU 143 H 0.21 0.48 0.22 -0.55 8.37 8.74 2f63A12 LEU 143 HA 0.19 0.03 0.40 -0.75 4.35 4.21 2f63A12 LEU 143 HB2 0.32 0.04 0.12 -0.04 1.64 2.08 2f63A12 LEU 143 HB3 0.26 0.01 0.19 -0.04 1.64 2.05 2f63A12 LEU 143 HG 0.30 0.02 -0.06 -0.04 1.64 1.85 2f63A12 LEU 143 HD13 0.22 -0.00 0.03 -0.04 0.93 1.14 2f63A12 LEU 143 HD23 0.22 0.02 -0.55 -0.04 0.89 0.55 2f63A12 ARG 144 H 0.18 0.13 -0.36 -0.55 8.46 7.85 2f63A12 ARG 144 HA 0.20 0.17 0.62 -0.75 4.34 4.58 2f63A12 ARG 144 HB2 0.30 0.12 0.08 -0.04 1.90 2.36 2f63A12 ARG 144 HB3 0.15 -0.04 0.08 -0.04 1.80 1.95 2f63A12 ARG 144 HG2 0.35 0.01 0.02 -0.04 1.67 2.01 2f63A12 ARG 144 HG3 0.22 0.04 -0.03 -0.04 1.67 1.86 2f63A12 ARG 144 HD2 0.08 -0.01 -0.19 -0.04 3.22 3.06 2f63A12 ARG 144 HD3 0.06 -0.06 -0.57 -0.04 3.22 2.62 2f63A12 GLN 145 H 0.09 0.05 -0.03 -0.55 8.47 8.03 2f63A12 GLN 145 HA 0.11 0.13 0.43 -0.75 4.36 4.27 2f63A12 GLN 145 HB2 0.05 0.07 0.15 -0.04 2.15 2.39 2f63A12 GLN 145 HB3 0.01 -0.20 0.26 -0.04 2.02 2.05 2f63A12 GLN 145 HG2 0.07 0.02 0.08 -0.04 2.40 2.54 2f63A12 GLN 145 HG3 0.02 0.08 0.06 -0.04 2.39 2.50 2f63A12 GLN 145 HE21 -0.06 0.01 -0.06 -0.04 6.97 6.82 2f63A12 GLN 145 HE22 -0.03 0.04 -0.03 -0.04 7.69 7.63 2f63A12 ILE 146 H 0.03 0.56 -0.18 -0.55 8.25 8.12 2f63A12 ILE 146 HA -0.01 0.10 0.47 -0.75 4.18 3.98 2f63A12 ILE 146 HB 0.05 0.07 0.04 -0.04 1.89 2.01 2f63A12 ILE 146 HG12 -0.14 -0.02 0.02 -0.04 1.49 1.32 2f63A12 ILE 146 HG13 -0.09 0.30 0.07 -0.04 1.21 1.45 2f63A12 ILE 146 HG23 0.03 -0.02 0.02 -0.04 0.93 0.92 2f63A12 ILE 146 HD13 -0.09 -0.02 -0.11 -0.04 0.88 0.62 2f63A12 LEU 147 H 0.03 0.32 -0.41 -0.55 8.37 7.77 2f63A12 LEU 147 HA 0.09 -0.02 0.53 -0.75 4.35 4.19 2f63A12 LEU 147 HB2 -0.21 0.24 0.16 -0.04 1.64 1.79 2f63A12 LEU 147 HB3 0.06 -0.05 0.10 -0.04 1.64 1.71 2f63A12 LEU 147 HG -0.06 0.16 0.04 -0.04 1.64 1.74 2f63A12 LEU 147 HD13 -0.93 0.01 -0.05 -0.04 0.93 -0.08 2f63A12 LEU 147 HD23 0.13 -0.07 0.01 -0.04 0.89 0.91 2f63A12 HIS 148 H 0.13 0.27 -0.73 -0.55 8.41 7.54 2f63A12 HIS 148 HA 0.01 0.08 0.51 -0.75 4.63 4.48 2f63A12 HIS 148 HB2 0.02 -0.03 0.12 -0.04 3.26 3.33 2f63A12 HIS 148 HB3 -0.00 0.21 0.13 -0.04 3.20 3.50 2f63A12 HIS 148 HD2 0.01 -0.03 0.02 -0.04 6.97 6.92 2f63A12 HIS 148 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 2f63A12 THR 149 H 0.05 0.22 -0.35 -0.55 8.28 7.65 2f63A12 THR 149 HA -0.08 0.16 0.75 -0.75 4.39 4.46 2f63A12 THR 149 HB -0.02 0.12 0.17 -0.04 4.32 4.55 2f63A12 THR 149 HG23 -0.04 -0.01 0.01 -0.04 1.22 1.14 2f63A12 ARG 150 H 0.03 0.14 0.03 -0.55 8.46 8.11 2f63A12 ARG 150 HA -0.03 0.16 0.65 -0.75 4.34 4.37 2f63A12 ARG 150 HB2 0.05 -0.21 0.15 -0.04 1.90 1.84 2f63A12 ARG 150 HB3 -0.01 0.15 0.06 -0.04 1.80 1.96 2f63A12 ARG 150 HG2 0.02 0.17 0.05 -0.04 1.67 1.86 2f63A12 ARG 150 HG3 0.02 -0.13 -0.13 -0.04 1.67 1.39 2f63A12 ARG 150 HD2 0.01 0.15 -0.05 -0.04 3.22 3.29 2f63A12 ARG 150 HD3 -0.01 0.03 -0.19 -0.04 3.22 3.01 2f63A12 ALA 151 H 0.04 0.30 0.02 -0.55 8.40 8.21 2f63A12 ALA 151 HA -0.31 0.10 0.30 -0.75 4.34 3.68 2f63A12 ALA 151 HB3 -0.20 0.02 -0.07 -0.04 1.41 1.11 2f63A12 PHE 152 H 0.18 -0.01 -0.09 -0.55 8.34 7.87 2f63A12 PHE 152 HA -0.21 -0.01 0.30 -0.75 4.62 3.94 2f63A12 PHE 152 HB2 -0.96 0.01 0.17 -0.04 3.15 2.33 2f63A12 PHE 152 HB3 -0.22 -0.02 0.15 -0.04 3.06 2.92 2f63A12 PHE 152 HD2 -1.09 -0.03 0.06 -0.04 7.28 6.18 2f63A12 PHE 152 HE2 -0.41 0.04 -0.06 -0.04 7.38 6.92 2f63A12 PHE 152 HZ -0.25 0.01 -0.05 -0.04 7.32 6.99 2f63A12 ASP 153 H -0.56 0.06 0.10 -0.55 8.40 7.45 2f63A12 ASP 153 HA -0.44 -0.02 0.37 -0.75 4.63 3.78 2f63A12 ASP 153 HB2 -0.54 0.01 -0.04 -0.04 2.71 2.10 2f63A12 ASP 153 HB3 -0.30 0.28 0.15 -0.04 2.70 2.79 2f63A12 LYS 154 H -0.19 -0.09 -1.39 -0.55 8.42 6.20 2f63A12 LYS 154 HA -0.01 0.13 0.45 -0.75 4.32 4.14 2f63A12 LYS 154 HB2 -0.02 -0.10 -0.08 -0.04 1.87 1.63 2f63A12 LYS 154 HB3 0.02 -0.20 0.15 -0.04 1.79 1.73 2f63A12 LYS 154 HG2 -0.05 0.01 -0.03 -0.04 1.46 1.35 2f63A12 LYS 154 HG3 -0.10 0.40 -0.03 -0.04 1.46 1.69 2f63A12 LYS 154 HD2 -0.04 -0.06 0.00 -0.04 1.69 1.55 2f63A12 LYS 154 HD3 -0.06 0.09 -0.03 -0.04 1.68 1.64 2f63A12 LYS 154 HE2 -0.11 -0.20 -0.14 -0.04 2.99 2.50 2f63A12 LYS 154 HE3 -0.13 -0.02 -0.16 -0.04 2.99 2.65 2f63A12 LEU 155 H 0.12 0.07 0.07 -0.55 8.37 8.09 2f63A12 LEU 155 HA 0.25 0.20 0.36 -0.75 4.35 4.41 2f63A12 LEU 155 HB2 0.42 0.09 -0.04 -0.04 1.64 2.07 2f63A12 LEU 155 HB3 0.35 0.05 -0.13 -0.04 1.64 1.87 2f63A12 LEU 155 HG 0.28 -0.03 -0.25 -0.04 1.64 1.60 2f63A12 LEU 155 HD13 0.23 0.01 -0.01 -0.04 0.93 1.12 2f63A12 LEU 155 HD23 0.18 0.12 -0.62 -0.04 0.89 0.52 2f63A12 ASN 156 H 0.18 0.02 0.02 -0.55 8.53 8.20 2f63A12 ASN 156 HA 0.24 0.07 0.44 -0.75 4.76 4.75 2f63A12 ASN 156 HB2 0.10 0.01 0.08 -0.04 2.88 3.03 2f63A12 ASN 156 HB3 0.11 -0.04 0.12 -0.04 2.79 2.94 2f63A12 ASN 156 HD21 0.04 -0.09 -0.05 -0.04 7.03 6.89 2f63A12 ASN 156 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 2f63A12 LYS 157 H 0.22 0.12 0.25 -0.55 8.42 8.45 2f63A12 LYS 157 HA 0.15 0.09 0.55 -0.75 4.32 4.36 2f63A12 LYS 157 HB2 0.12 -0.05 0.15 -0.04 1.87 2.04 2f63A12 LYS 157 HB3 0.22 0.03 0.05 -0.04 1.79 2.05 2f63A12 LYS 157 HG2 -0.59 0.24 0.20 -0.04 1.46 1.27 2f63A12 LYS 157 HG3 -0.01 0.00 0.19 -0.04 1.46 1.60 2f63A12 LYS 157 HD2 -0.15 -0.02 0.06 -0.04 1.69 1.55 2f63A12 LYS 157 HD3 0.01 -0.03 0.07 -0.04 1.68 1.69 2f63A12 LYS 157 HE2 -0.12 -0.03 0.03 -0.04 2.99 2.84 2f63A12 LYS 157 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 2f63A12 TRP 158 H 0.60 0.16 -0.12 -0.55 7.97 8.07 2f63A12 TRP 158 HA 0.05 0.08 0.12 -0.75 4.62 4.11 2f63A12 TRP 158 HB2 -0.07 -0.00 -0.08 -0.04 3.23 3.03 2f63A12 TRP 158 HB3 -0.44 0.02 -0.02 -0.04 3.23 2.74 2f63A12 TRP 158 HD1 -0.35 0.01 -0.02 -0.04 7.22 6.82 2f63A12 TRP 158 HE1 -0.13 -0.00 -0.01 -0.04 10.20 10.01 2f63A12 TRP 158 HE3 -0.01 0.03 -0.12 -0.04 7.59 7.44 2f63A12 TRP 158 HZ2 -0.05 -0.01 0.01 -0.04 7.44 7.35 2f63A12 TRP 158 HZ3 0.01 0.12 0.01 -0.04 7.13 7.23 2f63A12 TRP 158 HH2 -0.02 -0.02 0.05 -0.04 7.19 7.17