============================================================================= 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. TRP 7 1.040 3.478 15.572 16.601 -99.200 -91.000 TRP6 7 1.020 5.119 15.825 14.911 -99.200 -91.000 TYR 8 0.840 5.548 21.900 11.410 -99.200 -91.000 PHE 9 1.000 1.935 23.916 18.728 -99.200 -91.000 PHE 31 1.000 5.612 16.270 21.412 -99.200 -91.000 TYR 43 0.840 11.260 20.736 10.262 -99.200 -91.000 PHE 50 1.000 8.417 21.161 38.716 -99.200 -91.000 HIS 60 0.900 13.495 26.477 22.978 -99.200 -91.000 TYR 61 0.840 16.362 18.770 23.630 -99.200 -91.000 PHE 71 1.000 12.756 14.484 8.596 -99.200 -91.000 TYR 72 0.840 21.109 14.361 11.861 -99.200 -91.000 PHE 79 1.000 14.573 8.389 14.946 -99.200 -91.000 TYR 88 0.840 14.697 6.434 19.634 -99.200 -91.000 TYR 89 0.840 14.964 11.303 20.245 -99.200 -91.000 HIS 92 0.900 13.650 4.516 22.755 -99.200 -91.000 HIS 98 0.900 9.591 13.381 31.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o49A1 SER 1 HA -0.05 -0.07 0.24 -0.75 4.49 3.86 1o49A1 SER 1 HB2 -0.03 0.07 0.05 -0.04 3.95 4.01 1o49A1 SER 1 HB3 -0.05 0.01 0.05 -0.04 3.93 3.91 1o49A1 ILE 2 H -0.14 0.15 0.11 -0.55 8.25 7.82 1o49A1 ILE 2 HA -0.34 0.07 0.38 -0.75 4.18 3.53 1o49A1 ILE 2 HB -0.54 0.02 0.06 -0.04 1.89 1.39 1o49A1 ILE 2 HG12 -0.31 -0.10 0.08 -0.04 1.49 1.13 1o49A1 ILE 2 HG13 -1.20 0.06 -0.20 -0.04 1.21 -0.18 1o49A1 ILE 2 HG23 -0.21 -0.00 0.08 -0.04 0.93 0.75 1o49A1 ILE 2 HD13 -0.34 0.01 -0.03 -0.04 0.88 0.48 1o49A1 GLN 3 H -0.14 0.05 -0.16 -0.55 8.47 7.67 1o49A1 GLN 3 HA 0.18 0.07 0.32 -0.75 4.36 4.18 1o49A1 GLN 3 HB2 -0.01 -0.05 0.00 -0.04 2.15 2.05 1o49A1 GLN 3 HB3 0.02 0.07 -0.05 -0.04 2.02 2.02 1o49A1 GLN 3 HG2 0.06 0.02 0.00 -0.04 2.40 2.44 1o49A1 GLN 3 HG3 0.15 0.03 0.02 -0.04 2.39 2.55 1o49A1 GLN 3 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 1o49A1 GLN 3 HE22 -0.00 0.03 0.02 -0.04 7.69 7.70 1o49A1 ALA 4 H -0.12 0.33 -0.59 -0.55 8.40 7.47 1o49A1 ALA 4 HA -0.08 0.07 0.43 -0.75 4.34 4.00 1o49A1 ALA 4 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 1o49A1 GLU 5 H -0.31 0.47 -0.19 -0.55 8.60 8.02 1o49A1 GLU 5 HA -0.45 0.03 0.58 -0.75 4.29 3.69 1o49A1 GLU 5 HB2 -1.12 0.07 0.17 -0.04 2.09 1.17 1o49A1 GLU 5 HB3 -2.31 -0.13 0.04 -0.04 1.99 -0.45 1o49A1 GLU 5 HG2 -0.45 0.15 0.05 -0.04 2.34 2.05 1o49A1 GLU 5 HG3 -0.84 -0.13 -0.01 -0.04 2.34 1.32 1o49A1 GLU 6 H -0.32 0.12 0.22 -0.55 8.60 8.07 1o49A1 GLU 6 HA -0.13 0.19 0.42 -0.75 4.29 4.02 1o49A1 GLU 6 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 1o49A1 GLU 6 HB3 -0.07 0.02 0.14 -0.04 1.99 2.05 1o49A1 GLU 6 HG2 0.11 0.01 -0.19 -0.04 2.34 2.23 1o49A1 GLU 6 HG3 0.06 0.03 -0.02 -0.04 2.34 2.37 1o49A1 TRP 7 H -0.60 -0.01 -0.21 -0.55 7.97 6.60 1o49A1 TRP 7 HA 0.12 0.23 0.69 -0.75 4.62 4.91 1o49A1 TRP 7 HB2 -0.01 -0.06 0.06 -0.04 3.23 3.18 1o49A1 TRP 7 HB3 -0.29 0.06 0.05 -0.04 3.23 3.01 1o49A1 TRP 7 HD1 0.15 0.05 -0.02 -0.04 7.22 7.36 1o49A1 TRP 7 HE1 0.11 0.02 -0.03 -0.04 10.20 10.26 1o49A1 TRP 7 HE3 0.24 -0.02 -0.50 -0.04 7.59 7.27 1o49A1 TRP 7 HZ2 -0.01 -0.05 -0.07 -0.04 7.44 7.28 1o49A1 TRP 7 HZ3 -0.01 -0.05 -0.11 -0.04 7.13 6.92 1o49A1 TRP 7 HH2 -0.13 -0.17 -0.27 -0.04 7.19 6.58 1o49A1 TYR 8 H -0.06 0.44 -0.44 -0.55 8.29 7.68 1o49A1 TYR 8 HA 0.37 0.08 0.80 -0.75 4.56 5.06 1o49A1 TYR 8 HB2 -0.32 -0.14 0.06 -0.04 3.06 2.62 1o49A1 TYR 8 HB3 -0.17 0.29 0.17 -0.04 2.98 3.24 1o49A1 TYR 8 HD2 0.11 0.08 -0.12 -0.04 7.15 7.17 1o49A1 TYR 8 HE2 0.19 0.02 -0.19 -0.04 6.85 6.82 1o49A1 PHE 9 H 0.09 0.84 0.37 -0.55 8.34 9.09 1o49A1 PHE 9 HA -0.17 0.22 0.65 -0.75 4.62 4.57 1o49A1 PHE 9 HB2 -0.07 0.04 0.01 -0.04 3.15 3.09 1o49A1 PHE 9 HB3 -0.08 -0.09 0.03 -0.04 3.06 2.88 1o49A1 PHE 9 HD2 -0.02 -0.14 -0.44 -0.04 7.28 6.64 1o49A1 PHE 9 HE2 -0.02 0.04 -0.06 -0.04 7.38 7.30 1o49A1 PHE 9 HZ -0.04 0.35 -0.05 -0.04 7.32 7.54 1o49A1 GLY 10 H -1.46 0.06 -0.17 -0.55 8.43 6.32 1o49A1 GLY 10 HA2 -0.51 -0.03 0.28 -0.51 4.01 3.24 1o49A1 GLY 10 HA3 -0.21 0.05 0.22 -0.51 4.01 3.56 1o49A1 LYS 11 H -0.01 0.16 0.12 -0.55 8.42 8.14 1o49A1 LYS 11 HA 0.03 0.13 0.55 -0.75 4.32 4.28 1o49A1 LYS 11 HB2 0.04 -0.05 0.10 -0.04 1.87 1.92 1o49A1 LYS 11 HB3 0.02 0.02 0.24 -0.04 1.79 2.03 1o49A1 LYS 11 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.39 1o49A1 LYS 11 HG3 0.03 0.01 -0.02 -0.04 1.46 1.45 1o49A1 LYS 11 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1o49A1 LYS 11 HD3 0.02 0.00 0.05 -0.04 1.68 1.71 1o49A1 LYS 11 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 1o49A1 LYS 11 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1o49A1 ILE 12 H 0.03 0.37 0.17 -0.55 8.25 8.28 1o49A1 ILE 12 HA 0.03 0.17 0.80 -0.75 4.18 4.42 1o49A1 ILE 12 HB 0.06 -0.12 0.08 -0.04 1.89 1.87 1o49A1 ILE 12 HG12 0.11 0.07 -0.12 -0.04 1.49 1.51 1o49A1 ILE 12 HG13 0.05 -0.02 -0.22 -0.04 1.21 0.98 1o49A1 ILE 12 HG23 0.07 0.05 -0.09 -0.04 0.93 0.91 1o49A1 ILE 12 HD13 0.13 -0.01 -0.16 -0.04 0.88 0.79 1o49A1 THR 13 H 0.02 0.09 0.10 -0.55 8.28 7.95 1o49A1 THR 13 HA -0.00 0.23 0.55 -0.75 4.39 4.41 1o49A1 THR 13 HB -0.01 -0.10 0.15 -0.04 4.32 4.31 1o49A1 THR 13 HG23 0.00 0.06 0.02 -0.04 1.22 1.26 1o49A1 ARG 14 H -0.05 0.17 0.16 -0.55 8.46 8.20 1o49A1 ARG 14 HA -0.10 0.16 0.36 -0.75 4.34 4.00 1o49A1 ARG 14 HB2 -0.20 0.03 0.10 -0.04 1.90 1.79 1o49A1 ARG 14 HB3 -0.10 -0.04 0.15 -0.04 1.80 1.76 1o49A1 ARG 14 HG2 -0.12 0.02 -0.37 -0.04 1.67 1.16 1o49A1 ARG 14 HG3 -0.68 0.04 -0.05 -0.04 1.67 0.93 1o49A1 ARG 14 HD2 -0.20 -0.03 0.00 -0.04 3.22 2.95 1o49A1 ARG 14 HD3 -0.11 0.00 -0.03 -0.04 3.22 3.04 1o49A1 ARG 15 H -0.02 0.07 -0.08 -0.55 8.46 7.87 1o49A1 ARG 15 HA 0.01 0.14 0.36 -0.75 4.34 4.10 1o49A1 ARG 15 HB2 -0.00 0.04 0.08 -0.04 1.90 1.97 1o49A1 ARG 15 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 1o49A1 ARG 15 HG2 0.01 0.02 -0.24 -0.04 1.67 1.42 1o49A1 ARG 15 HG3 0.01 0.04 0.01 -0.04 1.67 1.68 1o49A1 ARG 15 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1o49A1 ARG 15 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1o49A1 GLU 16 H 0.01 0.01 -0.32 -0.55 8.60 7.76 1o49A1 GLU 16 HA 0.03 0.08 0.36 -0.75 4.29 4.00 1o49A1 GLU 16 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 1o49A1 GLU 16 HB3 0.03 0.04 0.06 -0.04 1.99 2.09 1o49A1 GLU 16 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 1o49A1 GLU 16 HG3 0.07 0.07 -0.26 -0.04 2.34 2.18 1o49A1 SER 17 H 0.03 0.56 -0.23 -0.55 8.46 8.27 1o49A1 SER 17 HA 0.01 0.06 0.35 -0.75 4.49 4.16 1o49A1 SER 17 HB2 0.02 -0.01 -0.05 -0.04 3.95 3.87 1o49A1 SER 17 HB3 0.04 0.05 -0.03 -0.04 3.93 3.95 1o49A1 GLU 18 H 0.07 0.42 -0.36 -0.55 8.60 8.18 1o49A1 GLU 18 HA 0.04 0.05 0.44 -0.75 4.29 4.07 1o49A1 GLU 18 HB2 0.05 0.07 0.14 -0.04 2.09 2.31 1o49A1 GLU 18 HB3 0.05 -0.01 -0.01 -0.04 1.99 1.98 1o49A1 GLU 18 HG2 0.14 -0.02 -0.07 -0.04 2.34 2.35 1o49A1 GLU 18 HG3 0.21 0.13 -0.02 -0.04 2.34 2.61 1o49A1 ARG 19 H 0.03 0.46 -0.05 -0.55 8.46 8.34 1o49A1 ARG 19 HA 0.02 0.02 0.23 -0.75 4.34 3.86 1o49A1 ARG 19 HB2 0.02 -0.03 0.09 -0.04 1.90 1.94 1o49A1 ARG 19 HB3 0.03 0.09 0.12 -0.04 1.80 2.00 1o49A1 ARG 19 HG2 0.02 0.04 -0.09 -0.04 1.67 1.61 1o49A1 ARG 19 HG3 0.02 -0.03 0.01 -0.04 1.67 1.63 1o49A1 ARG 19 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.15 1o49A1 ARG 19 HD3 0.02 -0.06 -0.03 -0.04 3.22 3.11 1o49A1 LEU 20 H 0.03 0.46 -0.33 -0.55 8.37 7.98 1o49A1 LEU 20 HA 0.03 0.01 0.33 -0.75 4.35 3.97 1o49A1 LEU 20 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 1o49A1 LEU 20 HB3 0.06 0.12 -0.02 -0.04 1.64 1.76 1o49A1 LEU 20 HG 0.07 0.07 -0.00 -0.04 1.64 1.73 1o49A1 LEU 20 HD13 0.22 -0.02 -0.11 -0.04 0.93 0.98 1o49A1 LEU 20 HD23 0.07 0.00 -0.00 -0.04 0.89 0.92 1o49A1 LEU 21 H 0.01 0.41 -0.25 -0.55 8.37 7.98 1o49A1 LEU 21 HA -0.01 0.11 0.48 -0.75 4.35 4.18 1o49A1 LEU 21 HB2 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1o49A1 LEU 21 HB3 -0.02 -0.07 -0.07 -0.04 1.64 1.45 1o49A1 LEU 21 HG -0.06 0.01 -0.11 -0.04 1.64 1.44 1o49A1 LEU 21 HD13 -0.04 -0.03 -0.33 -0.04 0.93 0.49 1o49A1 LEU 21 HD23 -0.05 -0.00 -0.23 -0.04 0.89 0.56 1o49A1 LEU 22 H 0.01 0.50 -0.39 -0.55 8.37 7.95 1o49A1 LEU 22 HA 0.02 0.09 0.51 -0.75 4.35 4.22 1o49A1 LEU 22 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 1o49A1 LEU 22 HB3 0.02 -0.08 0.15 -0.04 1.64 1.69 1o49A1 LEU 22 HG 0.01 0.03 -0.07 -0.04 1.64 1.58 1o49A1 LEU 22 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.78 1o49A1 LEU 22 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.67 1o49A1 ASN 23 H 0.01 0.42 -0.75 -0.55 8.53 7.66 1o49A1 ASN 23 HA 0.01 0.04 0.74 -0.75 4.76 4.80 1o49A1 ASN 23 HB2 0.01 0.18 0.02 -0.04 2.88 3.05 1o49A1 ASN 23 HB3 0.01 0.07 0.14 -0.04 2.79 2.97 1o49A1 ASN 23 HD21 0.01 -0.05 -0.00 -0.04 7.03 6.94 1o49A1 ASN 23 HD22 0.01 0.13 0.01 -0.04 7.74 7.85 1o49A1 ALA 24 H 0.01 0.16 0.08 -0.55 8.40 8.11 1o49A1 ALA 24 HA 0.01 0.10 0.39 -0.75 4.34 4.09 1o49A1 ALA 24 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1o49A1 GLU 25 H -0.01 -0.01 -0.43 -0.55 8.60 7.61 1o49A1 GLU 25 HA -0.03 0.10 0.58 -0.75 4.29 4.18 1o49A1 GLU 25 HB2 -0.01 -0.00 0.03 -0.04 2.09 2.07 1o49A1 GLU 25 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1o49A1 GLU 25 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 1o49A1 GLU 25 HG3 -0.01 -0.08 -0.05 -0.04 2.34 2.15 1o49A1 ASN 26 H -0.01 0.61 -0.27 -0.55 8.53 8.30 1o49A1 ASN 26 HA -0.02 0.07 0.34 -0.75 4.76 4.39 1o49A1 ASN 26 HB2 -0.00 0.14 0.21 -0.04 2.88 3.19 1o49A1 ASN 26 HB3 -0.01 0.02 0.01 -0.04 2.79 2.77 1o49A1 ASN 26 HD21 0.00 0.18 0.13 -0.04 7.03 7.30 1o49A1 ASN 26 HD22 0.00 0.32 0.21 -0.04 7.74 8.23 1o49A1 PRO 27 HA -0.11 0.08 0.42 -0.51 4.44 4.33 1o49A1 PRO 27 HB2 -0.08 0.04 0.05 -0.04 2.28 2.25 1o49A1 PRO 27 HB3 -0.07 0.01 0.07 -0.04 2.02 1.99 1o49A1 PRO 27 HG2 -0.02 0.02 -0.06 -0.04 2.03 1.92 1o49A1 PRO 27 HG3 -0.02 0.00 0.05 -0.04 2.03 2.02 1o49A1 PRO 27 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 1o49A1 PRO 27 HD3 -0.03 0.30 0.27 -0.04 3.65 4.15 1o49A1 ARG 28 H -0.15 0.05 0.10 -0.55 8.46 7.90 1o49A1 ARG 28 HA -0.10 0.06 0.16 -0.75 4.34 3.70 1o49A1 ARG 28 HB2 -0.63 -0.02 0.10 -0.04 1.90 1.30 1o49A1 ARG 28 HB3 -0.63 0.06 0.03 -0.04 1.80 1.22 1o49A1 ARG 28 HG2 0.05 -0.12 0.02 -0.04 1.67 1.59 1o49A1 ARG 28 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.63 1o49A1 ARG 28 HD2 0.11 0.03 0.10 -0.04 3.22 3.42 1o49A1 ARG 28 HD3 0.16 0.27 0.16 -0.04 3.22 3.77 1o49A1 GLY 29 H -0.04 0.73 0.26 -0.55 8.43 8.84 1o49A1 GLY 29 HA2 0.11 0.02 0.31 -0.51 4.01 3.94 1o49A1 GLY 29 HA3 0.11 0.23 0.69 -0.51 4.01 4.53 1o49A1 THR 30 H 0.01 0.40 -0.17 -0.55 8.28 7.98 1o49A1 THR 30 HA 0.09 0.21 0.70 -0.75 4.39 4.65 1o49A1 THR 30 HB 0.01 -0.06 0.14 -0.04 4.32 4.36 1o49A1 THR 30 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 1o49A1 PHE 31 H -0.13 0.51 0.36 -0.55 8.34 8.52 1o49A1 PHE 31 HA -0.06 0.33 0.96 -0.75 4.62 5.09 1o49A1 PHE 31 HB2 -0.06 -0.03 0.03 -0.04 3.15 3.05 1o49A1 PHE 31 HB3 -0.04 0.07 -0.40 -0.04 3.06 2.64 1o49A1 PHE 31 HD2 -0.09 0.08 -0.21 -0.04 7.28 7.02 1o49A1 PHE 31 HE2 -0.42 0.03 -0.28 -0.04 7.38 6.67 1o49A1 PHE 31 HZ -0.37 -0.06 -0.14 -0.04 7.32 6.71 1o49A1 LEU 32 H 0.09 0.54 0.39 -0.55 8.37 8.84 1o49A1 LEU 32 HA -0.24 0.15 0.63 -0.75 4.35 4.13 1o49A1 LEU 32 HB2 -1.03 0.04 0.16 -0.04 1.64 0.77 1o49A1 LEU 32 HB3 -0.89 0.09 0.03 -0.04 1.64 0.84 1o49A1 LEU 32 HG -0.19 0.01 0.02 -0.04 1.64 1.44 1o49A1 LEU 32 HD13 -0.14 -0.04 -0.30 -0.04 0.93 0.42 1o49A1 LEU 32 HD23 -0.46 0.01 -0.10 -0.04 0.89 0.29 1o49A1 VAL 33 H 0.28 0.82 0.45 -0.55 8.24 9.24 1o49A1 VAL 33 HA 0.21 0.25 1.05 -0.75 4.13 4.89 1o49A1 VAL 33 HB 0.76 -0.04 0.09 -0.04 2.12 2.89 1o49A1 VAL 33 HG13 0.32 -0.02 -0.08 -0.04 0.97 1.15 1o49A1 VAL 33 HG23 0.10 -0.01 -0.09 -0.04 0.95 0.91 1o49A1 ARG 34 H 0.23 0.62 0.37 -0.55 8.46 9.13 1o49A1 ARG 34 HA 0.03 0.04 0.70 -0.75 4.34 4.36 1o49A1 ARG 34 HB2 0.06 0.16 0.21 -0.04 1.90 2.29 1o49A1 ARG 34 HB3 0.05 -0.02 -0.13 -0.04 1.80 1.65 1o49A1 ARG 34 HG2 0.11 0.02 -0.07 -0.04 1.67 1.69 1o49A1 ARG 34 HG3 0.10 0.06 -0.22 -0.04 1.67 1.57 1o49A1 ARG 34 HD2 0.03 0.16 -0.22 -0.04 3.22 3.15 1o49A1 ARG 34 HD3 0.04 -0.01 -0.19 -0.04 3.22 3.02 1o49A1 GLU 35 H 0.13 0.54 0.18 -0.55 8.60 8.91 1o49A1 GLU 35 HA 0.21 0.08 0.73 -0.75 4.29 4.55 1o49A1 GLU 35 HB2 0.08 -0.01 -0.01 -0.04 2.09 2.11 1o49A1 GLU 35 HB3 0.05 0.12 0.03 -0.04 1.99 2.15 1o49A1 GLU 35 HG2 0.26 -0.01 0.02 -0.04 2.34 2.57 1o49A1 GLU 35 HG3 0.18 -0.08 -0.18 -0.04 2.34 2.23 1o49A1 SER 36 H -0.00 0.54 0.23 -0.55 8.46 8.68 1o49A1 SER 36 HA 0.03 0.03 0.43 -0.75 4.49 4.22 1o49A1 SER 36 HB2 0.01 0.07 -0.17 -0.04 3.95 3.81 1o49A1 SER 36 HB3 -0.03 0.29 0.08 -0.04 3.93 4.23 1o49A1 GLU 37 H -0.01 0.10 0.11 -0.55 8.60 8.26 1o49A1 GLU 37 HA -0.00 0.15 0.42 -0.75 4.29 4.10 1o49A1 GLU 37 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1o49A1 GLU 37 HB3 -0.02 0.04 0.01 -0.04 1.99 1.98 1o49A1 GLU 37 HG2 -0.01 0.08 0.04 -0.04 2.34 2.41 1o49A1 GLU 37 HG3 -0.03 0.05 0.09 -0.04 2.34 2.41 1o49A1 THR 38 H -0.01 -0.02 -0.16 -0.55 8.28 7.54 1o49A1 THR 38 HA -0.01 0.37 1.06 -0.75 4.39 5.06 1o49A1 THR 38 HB -0.01 0.03 0.12 -0.04 4.32 4.42 1o49A1 THR 38 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.90 1o49A1 THR 39 H -0.02 0.11 -0.21 -0.55 8.28 7.62 1o49A1 THR 39 HA -0.02 0.24 1.01 -0.75 4.39 4.87 1o49A1 THR 39 HB -0.03 -0.07 0.07 -0.04 4.32 4.25 1o49A1 THR 39 HG23 -0.03 0.06 -0.15 -0.04 1.22 1.07 1o49A1 LYS 40 H -0.02 0.16 0.07 -0.55 8.42 8.06 1o49A1 LYS 40 HA -0.04 0.03 0.26 -0.75 4.32 3.81 1o49A1 LYS 40 HB2 -0.02 0.02 0.07 -0.04 1.87 1.89 1o49A1 LYS 40 HB3 -0.02 0.02 0.09 -0.04 1.79 1.85 1o49A1 LYS 40 HG2 -0.03 0.03 -0.09 -0.04 1.46 1.34 1o49A1 LYS 40 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 1o49A1 LYS 40 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1o49A1 LYS 40 HD3 -0.01 0.02 0.05 -0.04 1.68 1.69 1o49A1 LYS 40 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1o49A1 LYS 40 HE3 -0.02 0.01 0.00 -0.04 2.99 2.95 1o49A1 GLY 41 H -0.09 0.11 0.21 -0.55 8.43 8.12 1o49A1 GLY 41 HA2 -0.15 -0.02 0.38 -0.51 4.01 3.70 1o49A1 GLY 41 HA3 -0.09 0.05 0.19 -0.51 4.01 3.65 1o49A1 ALA 42 H -0.15 0.39 -0.25 -0.55 8.40 7.84 1o49A1 ALA 42 HA -0.12 0.18 0.92 -0.75 4.34 4.56 1o49A1 ALA 42 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1o49A1 TYR 43 H 0.15 0.58 0.36 -0.55 8.29 8.83 1o49A1 TYR 43 HA 0.13 0.11 1.05 -0.75 4.56 5.10 1o49A1 TYR 43 HB2 0.16 -0.06 -0.01 -0.04 3.06 3.11 1o49A1 TYR 43 HB3 0.22 0.08 0.10 -0.04 2.98 3.33 1o49A1 TYR 43 HD2 0.29 0.06 -0.18 -0.04 7.15 7.28 1o49A1 TYR 43 HE2 0.25 -0.00 -0.11 -0.04 6.85 6.95 1o49A1 CYS 44 H 0.28 0.65 0.28 -0.55 8.50 9.17 1o49A1 CYS 44 HA 0.15 0.29 1.01 -0.75 4.58 5.28 1o49A1 CYS 44 HB2 0.12 0.00 -0.08 -0.04 2.97 2.97 1o49A1 CYS 44 HB3 0.13 0.02 -0.13 -0.04 2.97 2.94 1o49A1 LEU 45 H 0.16 0.64 0.28 -0.55 8.37 8.92 1o49A1 LEU 45 HA 0.14 0.19 0.88 -0.75 4.35 4.81 1o49A1 LEU 45 HB2 0.05 -0.05 0.02 -0.04 1.64 1.62 1o49A1 LEU 45 HB3 0.14 -0.02 0.20 -0.04 1.64 1.92 1o49A1 LEU 45 HG 0.09 0.01 -0.22 -0.04 1.64 1.48 1o49A1 LEU 45 HD13 -0.04 0.05 -0.07 -0.04 0.93 0.82 1o49A1 LEU 45 HD23 -0.24 -0.01 -0.07 -0.04 0.89 0.53 1o49A1 SER 46 H 0.11 0.65 0.32 -0.55 8.46 8.99 1o49A1 SER 46 HA -0.01 0.20 0.93 -0.75 4.49 4.85 1o49A1 SER 46 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 1o49A1 SER 46 HB3 0.02 0.05 -0.10 -0.04 3.93 3.87 1o49A1 VAL 47 H -0.09 0.63 0.38 -0.55 8.24 8.61 1o49A1 VAL 47 HA 0.09 0.40 1.16 -0.75 4.13 5.03 1o49A1 VAL 47 HB 0.17 -0.14 0.05 -0.04 2.12 2.17 1o49A1 VAL 47 HG13 0.10 0.10 -0.09 -0.04 0.97 1.04 1o49A1 VAL 47 HG23 0.14 0.00 -0.29 -0.04 0.95 0.76 1o49A1 SER 48 H 0.05 0.75 0.34 -0.55 8.46 9.05 1o49A1 SER 48 HA -0.01 0.19 0.92 -0.75 4.49 4.84 1o49A1 SER 48 HB2 0.02 0.10 0.16 -0.04 3.95 4.18 1o49A1 SER 48 HB3 0.00 -0.01 0.14 -0.04 3.93 4.03 1o49A1 ASP 49 H 0.03 0.75 0.46 -0.55 8.40 9.09 1o49A1 ASP 49 HA 0.04 0.05 0.64 -0.75 4.63 4.61 1o49A1 ASP 49 HB2 0.05 -0.01 -0.20 -0.04 2.71 2.51 1o49A1 ASP 49 HB3 0.02 -0.01 -0.13 -0.04 2.70 2.54 1o49A1 PHE 50 H 0.12 0.28 0.14 -0.55 8.34 8.33 1o49A1 PHE 50 HA -0.01 0.40 0.54 -0.75 4.62 4.79 1o49A1 PHE 50 HB2 -0.03 0.13 -0.23 -0.04 3.15 2.97 1o49A1 PHE 50 HB3 -0.03 -0.07 -0.02 -0.04 3.06 2.90 1o49A1 PHE 50 HD2 -0.01 -0.01 -0.24 -0.04 7.28 6.98 1o49A1 PHE 50 HE2 -0.01 -0.04 -0.10 -0.04 7.38 7.20 1o49A1 PHE 50 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.20 1o49A1 ASP 51 H -0.62 0.53 0.17 -0.55 8.40 7.93 1o49A1 ASP 51 HA -0.08 0.17 0.30 -0.75 4.63 4.26 1o49A1 ASP 51 HB2 -0.05 -0.08 0.24 -0.04 2.71 2.77 1o49A1 ASP 51 HB3 -0.03 0.22 0.17 -0.04 2.70 3.02 1o49A1 ASN 52 H -0.08 0.18 0.14 -0.55 8.53 8.23 1o49A1 ASN 52 HA -0.20 0.16 0.62 -0.75 4.76 4.58 1o49A1 ASN 52 HB2 -0.03 -0.03 0.10 -0.04 2.88 2.89 1o49A1 ASN 52 HB3 -0.03 0.06 0.06 -0.04 2.79 2.85 1o49A1 ASN 52 HD21 0.06 0.03 0.02 -0.04 7.03 7.09 1o49A1 ASN 52 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 1o49A1 ALA 53 H -0.10 -0.01 -0.12 -0.55 8.40 7.63 1o49A1 ALA 53 HA -0.06 0.11 0.44 -0.75 4.34 4.08 1o49A1 ALA 53 HB3 -0.05 -0.00 0.06 -0.04 1.41 1.38 1o49A1 LYS 54 H -0.13 -0.01 -0.12 -0.55 8.42 7.60 1o49A1 LYS 54 HA -0.08 0.17 0.61 -0.75 4.32 4.26 1o49A1 LYS 54 HB2 -0.10 0.02 -0.08 -0.04 1.87 1.66 1o49A1 LYS 54 HB3 -0.07 0.04 -0.04 -0.04 1.79 1.68 1o49A1 LYS 54 HG2 -0.05 0.03 -0.09 -0.04 1.46 1.31 1o49A1 LYS 54 HG3 -0.06 -0.10 -0.08 -0.04 1.46 1.19 1o49A1 LYS 54 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.52 1o49A1 LYS 54 HD3 -0.04 0.03 -0.07 -0.04 1.68 1.55 1o49A1 LYS 54 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1o49A1 LYS 54 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1o49A1 GLY 55 H -0.34 0.23 -0.31 -0.55 8.43 7.47 1o49A1 GLY 55 HA2 -0.67 0.05 0.35 -0.51 4.01 3.23 1o49A1 GLY 55 HA3 -0.17 0.07 0.54 -0.51 4.01 3.94 1o49A1 LEU 56 H 0.05 0.08 0.19 -0.55 8.37 8.14 1o49A1 LEU 56 HA 0.21 0.20 0.60 -0.75 4.35 4.60 1o49A1 LEU 56 HB2 0.27 -0.05 0.13 -0.04 1.64 1.95 1o49A1 LEU 56 HB3 0.09 -0.05 0.18 -0.04 1.64 1.82 1o49A1 LEU 56 HG 0.06 -0.02 -0.14 -0.04 1.64 1.49 1o49A1 LEU 56 HD13 0.10 0.08 0.06 -0.04 0.93 1.13 1o49A1 LEU 56 HD23 0.05 -0.02 -0.33 -0.04 0.89 0.55 1o49A1 ASN 57 H 0.03 0.62 0.37 -0.55 8.53 9.00 1o49A1 ASN 57 HA -0.01 0.12 0.65 -0.75 4.76 4.77 1o49A1 ASN 57 HB2 -0.03 -0.08 0.06 -0.04 2.88 2.79 1o49A1 ASN 57 HB3 -0.04 0.19 -0.32 -0.04 2.79 2.58 1o49A1 ASN 57 HD21 -0.04 -0.17 -0.33 -0.04 7.03 6.45 1o49A1 ASN 57 HD22 -0.07 0.37 -0.30 -0.04 7.74 7.71 1o49A1 VAL 58 H -0.05 0.17 0.15 -0.55 8.24 7.96 1o49A1 VAL 58 HA -0.09 0.37 1.04 -0.75 4.13 4.70 1o49A1 VAL 58 HB -0.09 -0.08 -0.00 -0.04 2.12 1.91 1o49A1 VAL 58 HG13 -0.33 0.01 -0.25 -0.04 0.97 0.35 1o49A1 VAL 58 HG23 -0.02 0.01 -0.27 -0.04 0.95 0.62 1o49A1 LYS 59 H -0.20 0.73 0.36 -0.55 8.42 8.76 1o49A1 LYS 59 HA -0.28 0.12 0.86 -0.75 4.32 4.27 1o49A1 LYS 59 HB2 -0.08 0.03 0.13 -0.04 1.87 1.92 1o49A1 LYS 59 HB3 -0.54 -0.00 0.04 -0.04 1.79 1.25 1o49A1 LYS 59 HG2 -0.05 -0.00 -0.29 -0.04 1.46 1.07 1o49A1 LYS 59 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 1o49A1 LYS 59 HD2 -0.14 -0.02 0.04 -0.04 1.69 1.53 1o49A1 LYS 59 HD3 -0.14 0.11 0.12 -0.04 1.68 1.74 1o49A1 LYS 59 HE2 -0.04 0.01 -0.11 -0.04 2.99 2.81 1o49A1 LYS 59 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1o49A1 HIS 60 H -0.29 0.22 0.17 -0.55 8.41 7.95 1o49A1 HIS 60 HA -0.13 0.28 0.92 -0.75 4.63 4.95 1o49A1 HIS 60 HB2 -0.11 -0.02 0.10 -0.04 3.26 3.20 1o49A1 HIS 60 HB3 -0.06 -0.03 -0.05 -0.04 3.20 3.02 1o49A1 HIS 60 HD2 -0.06 0.02 -0.08 -0.04 6.97 6.80 1o49A1 HIS 60 HE1 -0.02 0.04 -0.16 -0.04 7.75 7.57 1o49A1 TYR 61 H 0.07 0.62 0.27 -0.55 8.29 8.70 1o49A1 TYR 61 HA 0.02 0.12 0.86 -0.75 4.56 4.81 1o49A1 TYR 61 HB2 -0.04 -0.01 0.15 -0.04 3.06 3.12 1o49A1 TYR 61 HB3 -0.04 0.03 0.02 -0.04 2.98 2.94 1o49A1 TYR 61 HD2 -0.05 0.08 -0.02 -0.04 7.15 7.12 1o49A1 TYR 61 HE2 -0.04 0.07 -0.04 -0.04 6.85 6.80 1o49A1 LYS 62 H 0.11 0.14 0.18 -0.55 8.42 8.29 1o49A1 LYS 62 HA 0.09 0.17 0.74 -0.75 4.32 4.57 1o49A1 LYS 62 HB2 0.05 -0.04 0.10 -0.04 1.87 1.93 1o49A1 LYS 62 HB3 0.06 -0.01 0.17 -0.04 1.79 1.97 1o49A1 LYS 62 HG2 0.02 -0.03 -0.24 -0.04 1.46 1.18 1o49A1 LYS 62 HG3 0.04 0.17 0.07 -0.04 1.46 1.71 1o49A1 LYS 62 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 1o49A1 LYS 62 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1o49A1 LYS 62 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1o49A1 LYS 62 HE3 0.02 0.12 -0.05 -0.04 2.99 3.04 1o49A1 ILE 63 H 0.13 0.68 0.34 -0.55 8.25 8.85 1o49A1 ILE 63 HA 0.06 0.21 0.85 -0.75 4.18 4.55 1o49A1 ILE 63 HB 0.29 -0.12 0.06 -0.04 1.89 2.08 1o49A1 ILE 63 HG12 0.08 0.02 -0.18 -0.04 1.49 1.37 1o49A1 ILE 63 HG13 0.13 0.03 -0.24 -0.04 1.21 1.09 1o49A1 ILE 63 HG23 0.26 -0.01 -0.18 -0.04 0.93 0.96 1o49A1 ILE 63 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.75 1o49A1 ARG 64 H -0.27 0.84 0.36 -0.55 8.46 8.84 1o49A1 ARG 64 HA -0.15 0.11 0.82 -0.75 4.34 4.37 1o49A1 ARG 64 HB2 -1.56 -0.04 -0.02 -0.04 1.90 0.24 1o49A1 ARG 64 HB3 -0.35 -0.00 -0.02 -0.04 1.80 1.39 1o49A1 ARG 64 HG2 -0.17 0.09 -0.07 -0.04 1.67 1.48 1o49A1 ARG 64 HG3 -0.05 -0.03 -0.06 -0.04 1.67 1.49 1o49A1 ARG 64 HD2 -0.03 0.01 -0.47 -0.04 3.22 2.69 1o49A1 ARG 64 HD3 -0.00 -0.02 -0.11 -0.04 3.22 3.05 1o49A1 LYS 65 H -0.15 0.28 0.15 -0.55 8.42 8.14 1o49A1 LYS 65 HA -0.45 0.20 0.94 -0.75 4.32 4.25 1o49A1 LYS 65 HB2 -0.09 -0.06 -0.03 -0.04 1.87 1.64 1o49A1 LYS 65 HB3 -0.10 0.17 0.20 -0.04 1.79 2.02 1o49A1 LYS 65 HG2 -0.12 -0.06 -0.04 -0.04 1.46 1.19 1o49A1 LYS 65 HG3 -0.18 -0.01 -0.30 -0.04 1.46 0.93 1o49A1 LYS 65 HD2 -0.71 0.05 -0.15 -0.04 1.69 0.84 1o49A1 LYS 65 HD3 -2.26 -0.12 -0.12 -0.04 1.68 -0.86 1o49A1 LYS 65 HE2 -0.23 0.28 -0.08 -0.04 2.99 2.92 1o49A1 LYS 65 HE3 -0.40 0.14 -0.11 -0.04 2.99 2.58 1o49A1 LEU 66 H -0.17 0.80 0.12 -0.55 8.37 8.57 1o49A1 LEU 66 HA -0.01 0.09 0.58 -0.75 4.35 4.25 1o49A1 LEU 66 HB2 -0.01 -0.14 0.06 -0.04 1.64 1.51 1o49A1 LEU 66 HB3 0.01 -0.17 -0.01 -0.04 1.64 1.43 1o49A1 LEU 66 HG 0.30 0.12 -0.07 -0.04 1.64 1.94 1o49A1 LEU 66 HD13 0.08 0.00 -0.06 -0.04 0.93 0.91 1o49A1 LEU 66 HD23 0.11 0.01 -0.01 -0.04 0.89 0.96 1o49A1 ASP 67 H -0.02 0.18 0.17 -0.55 8.40 8.18 1o49A1 ASP 67 HA -0.03 0.17 0.54 -0.75 4.63 4.56 1o49A1 ASP 67 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.79 1o49A1 ASP 67 HB3 -0.01 0.04 -0.00 -0.04 2.70 2.68 1o49A1 SER 68 H -0.01 -0.01 -0.14 -0.55 8.46 7.75 1o49A1 SER 68 HA -0.00 0.15 0.45 -0.75 4.49 4.33 1o49A1 SER 68 HB2 -0.00 -0.07 -0.06 -0.04 3.95 3.77 1o49A1 SER 68 HB3 -0.00 0.06 0.12 -0.04 3.93 4.07 1o49A1 GLY 69 H -0.04 0.33 -0.96 -0.55 8.43 7.21 1o49A1 GLY 69 HA2 -0.03 0.07 0.20 -0.51 4.01 3.74 1o49A1 GLY 69 HA3 0.01 0.13 0.25 -0.51 4.01 3.90 1o49A1 GLY 70 H -0.01 -0.02 -0.21 -0.55 8.43 7.65 1o49A1 GLY 70 HA2 0.10 0.30 0.42 -0.51 4.01 4.32 1o49A1 GLY 70 HA3 0.07 -0.03 0.23 -0.51 4.01 3.78 1o49A1 PHE 71 H 0.40 0.81 0.37 -0.55 8.34 9.36 1o49A1 PHE 71 HA 0.07 0.33 1.00 -0.75 4.62 5.26 1o49A1 PHE 71 HB2 0.20 -0.07 -0.05 -0.04 3.15 3.19 1o49A1 PHE 71 HB3 0.12 -0.01 -0.07 -0.04 3.06 3.07 1o49A1 PHE 71 HD2 0.11 0.10 -0.21 -0.04 7.28 7.25 1o49A1 PHE 71 HE2 0.14 0.11 -0.01 -0.04 7.38 7.58 1o49A1 PHE 71 HZ 0.08 0.01 0.00 -0.04 7.32 7.37 1o49A1 TYR 72 H -0.14 0.61 0.29 -0.55 8.29 8.50 1o49A1 TYR 72 HA 0.30 0.09 0.50 -0.75 4.56 4.69 1o49A1 TYR 72 HB2 0.09 0.20 -0.05 -0.04 3.06 3.25 1o49A1 TYR 72 HB3 0.06 0.06 -0.28 -0.04 2.98 2.78 1o49A1 TYR 72 HD2 0.03 -0.04 -0.86 -0.04 7.15 6.24 1o49A1 TYR 72 HE2 0.00 -0.00 -0.20 -0.04 6.85 6.60 1o49A1 ILE 73 H 0.34 0.17 0.21 -0.55 8.25 8.41 1o49A1 ILE 73 HA 0.11 0.32 0.89 -0.75 4.18 4.75 1o49A1 ILE 73 HB 0.01 -0.04 0.15 -0.04 1.89 1.97 1o49A1 ILE 73 HG12 0.03 0.12 -0.07 -0.04 1.49 1.53 1o49A1 ILE 73 HG13 0.04 -0.08 -0.07 -0.04 1.21 1.06 1o49A1 ILE 73 HG23 0.02 0.02 -0.04 -0.04 0.93 0.90 1o49A1 ILE 73 HD13 -0.43 0.00 -0.05 -0.04 0.88 0.37 1o49A1 THR 74 H 0.24 0.16 0.21 -0.55 8.28 8.34 1o49A1 THR 74 HA 0.16 0.24 0.93 -0.75 4.39 4.97 1o49A1 THR 74 HB 0.09 0.10 0.05 -0.04 4.32 4.52 1o49A1 THR 74 HG23 0.10 -0.02 0.09 -0.04 1.22 1.35 1o49A1 SER 75 H -0.06 0.22 0.06 -0.55 8.46 8.14 1o49A1 SER 75 HA -1.29 0.10 0.19 -0.75 4.49 2.74 1o49A1 SER 75 HB2 -0.42 0.03 -0.02 -0.04 3.95 3.50 1o49A1 SER 75 HB3 -0.37 0.03 0.02 -0.04 3.93 3.56 1o49A1 ARG 76 H -0.10 -0.01 -0.41 -0.55 8.46 7.39 1o49A1 ARG 76 HA -0.13 0.12 0.53 -0.75 4.34 4.11 1o49A1 ARG 76 HB2 -0.04 -0.03 0.01 -0.04 1.90 1.80 1o49A1 ARG 76 HB3 -0.06 0.04 0.06 -0.04 1.80 1.80 1o49A1 ARG 76 HG2 -0.07 0.04 -0.00 -0.04 1.67 1.60 1o49A1 ARG 76 HG3 -0.06 -0.09 -0.01 -0.04 1.67 1.48 1o49A1 ARG 76 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 1o49A1 ARG 76 HD3 -0.03 0.03 0.00 -0.04 3.22 3.18 1o49A1 THR 77 H -0.10 0.49 -0.36 -0.55 8.28 7.75 1o49A1 THR 77 HA -0.29 0.17 0.85 -0.75 4.39 4.36 1o49A1 THR 77 HB 0.01 -0.10 0.18 -0.04 4.32 4.38 1o49A1 THR 77 HG23 -0.43 0.01 -0.05 -0.04 1.22 0.71 1o49A1 GLN 78 H -0.37 0.20 0.07 -0.55 8.47 7.82 1o49A1 GLN 78 HA -0.07 0.30 0.91 -0.75 4.36 4.75 1o49A1 GLN 78 HB2 -0.17 -0.02 -0.05 -0.04 2.15 1.87 1o49A1 GLN 78 HB3 0.02 -0.06 -0.04 -0.04 2.02 1.89 1o49A1 GLN 78 HG2 -0.21 -0.01 -0.36 -0.04 2.40 1.78 1o49A1 GLN 78 HG3 -0.24 0.08 -0.27 -0.04 2.39 1.91 1o49A1 GLN 78 HE21 -0.24 -0.10 -0.06 -0.04 6.97 6.54 1o49A1 GLN 78 HE22 -0.41 0.50 0.05 -0.04 7.69 7.79 1o49A1 PHE 79 H 0.16 0.58 0.36 -0.55 8.34 8.89 1o49A1 PHE 79 HA 0.02 0.19 0.88 -0.75 4.62 4.95 1o49A1 PHE 79 HB2 0.11 0.05 0.03 -0.04 3.15 3.30 1o49A1 PHE 79 HB3 0.02 -0.17 0.05 -0.04 3.06 2.92 1o49A1 PHE 79 HD2 0.00 0.03 -0.07 -0.04 7.28 7.20 1o49A1 PHE 79 HE2 -0.28 0.01 -0.06 -0.04 7.38 7.02 1o49A1 PHE 79 HZ -1.69 -0.01 -0.09 -0.04 7.32 5.48 1o49A1 ASN 80 H 0.19 0.16 0.18 -0.55 8.53 8.51 1o49A1 ASN 80 HA 0.18 0.19 0.42 -0.75 4.76 4.80 1o49A1 ASN 80 HB2 0.11 -0.05 0.11 -0.04 2.88 3.01 1o49A1 ASN 80 HB3 0.10 0.05 0.10 -0.04 2.79 3.00 1o49A1 ASN 80 HD21 0.03 0.04 0.02 -0.04 7.03 7.07 1o49A1 ASN 80 HD22 0.06 -0.01 0.04 -0.04 7.74 7.78 1o49A1 SER 81 H 0.20 0.08 -0.08 -0.55 8.46 8.11 1o49A1 SER 81 HA -0.12 0.31 0.77 -0.75 4.49 4.69 1o49A1 SER 81 HB2 -0.09 -0.06 0.12 -0.04 3.95 3.88 1o49A1 SER 81 HB3 0.04 0.23 -0.15 -0.04 3.93 4.00 1o49A1 LEU 82 H -0.89 0.27 0.14 -0.55 8.37 7.34 1o49A1 LEU 82 HA -0.43 0.12 0.45 -0.75 4.35 3.73 1o49A1 LEU 82 HB2 -0.89 0.06 0.12 -0.04 1.64 0.89 1o49A1 LEU 82 HB3 -0.15 0.02 0.04 -0.04 1.64 1.51 1o49A1 LEU 82 HG 0.01 0.02 -0.06 -0.04 1.64 1.57 1o49A1 LEU 82 HD13 -0.11 0.01 -0.03 -0.04 0.93 0.76 1o49A1 LEU 82 HD23 -0.58 0.01 -0.04 -0.04 0.89 0.24 1o49A1 GLN 83 H -0.06 0.09 -0.20 -0.55 8.47 7.76 1o49A1 GLN 83 HA 0.32 0.13 0.34 -0.75 4.36 4.40 1o49A1 GLN 83 HB2 0.06 -0.03 0.02 -0.04 2.15 2.16 1o49A1 GLN 83 HB3 0.15 0.09 -0.04 -0.04 2.02 2.18 1o49A1 GLN 83 HG2 0.10 0.11 -0.03 -0.04 2.40 2.53 1o49A1 GLN 83 HG3 0.40 0.00 -0.04 -0.04 2.39 2.71 1o49A1 GLN 83 HE21 -0.09 0.01 -0.19 -0.04 6.97 6.66 1o49A1 GLN 83 HE22 -0.09 0.11 -0.16 -0.04 7.69 7.51 1o49A1 GLN 84 H -0.03 0.03 -0.28 -0.55 8.47 7.65 1o49A1 GLN 84 HA -0.03 0.12 0.40 -0.75 4.36 4.09 1o49A1 GLN 84 HB2 0.12 -0.10 0.14 -0.04 2.15 2.26 1o49A1 GLN 84 HB3 0.17 0.07 0.04 -0.04 2.02 2.26 1o49A1 GLN 84 HG2 0.07 0.09 0.02 -0.04 2.40 2.54 1o49A1 GLN 84 HG3 0.05 -0.04 -0.03 -0.04 2.39 2.32 1o49A1 GLN 84 HE21 0.07 0.03 0.02 -0.04 6.97 7.05 1o49A1 GLN 84 HE22 0.07 0.05 0.01 -0.04 7.69 7.79 1o49A1 LEU 85 H -0.24 0.32 -0.32 -0.55 8.37 7.58 1o49A1 LEU 85 HA -1.80 0.06 0.33 -0.75 4.35 2.18 1o49A1 LEU 85 HB2 -0.04 0.02 0.02 -0.04 1.64 1.60 1o49A1 LEU 85 HB3 -0.20 0.10 0.10 -0.04 1.64 1.61 1o49A1 LEU 85 HG 0.07 -0.01 -0.03 -0.04 1.64 1.63 1o49A1 LEU 85 HD13 0.28 0.00 -0.24 -0.04 0.93 0.93 1o49A1 LEU 85 HD23 -0.04 0.01 -0.27 -0.04 0.89 0.55 1o49A1 VAL 86 H -0.32 0.52 -0.15 -0.55 8.24 7.74 1o49A1 VAL 86 HA -0.43 0.03 0.26 -0.75 4.13 3.23 1o49A1 VAL 86 HB -0.50 0.05 0.15 -0.04 2.12 1.78 1o49A1 VAL 86 HG13 -0.85 0.00 -0.16 -0.04 0.97 -0.08 1o49A1 VAL 86 HG23 -1.17 0.00 -0.03 -0.04 0.95 -0.29 1o49A1 ALA 87 H -0.18 0.51 -0.23 -0.55 8.40 7.96 1o49A1 ALA 87 HA -0.11 0.07 0.27 -0.75 4.34 3.82 1o49A1 ALA 87 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.41 1o49A1 TYR 88 H -0.23 0.53 -0.18 -0.55 8.29 7.86 1o49A1 TYR 88 HA -0.09 0.02 0.34 -0.75 4.56 4.08 1o49A1 TYR 88 HB2 -0.27 -0.02 0.10 -0.04 3.06 2.83 1o49A1 TYR 88 HB3 -0.92 0.09 0.20 -0.04 2.98 2.31 1o49A1 TYR 88 HD2 -0.89 0.03 -0.12 -0.04 7.15 6.14 1o49A1 TYR 88 HE2 -0.53 -0.02 -0.06 -0.04 6.85 6.20 1o49A1 TYR 89 H -0.15 0.57 -0.04 -0.55 8.29 8.12 1o49A1 TYR 89 HA -0.10 0.17 0.67 -0.75 4.56 4.55 1o49A1 TYR 89 HB2 -0.25 0.06 0.06 -0.04 3.06 2.90 1o49A1 TYR 89 HB3 -0.20 -0.02 0.16 -0.04 2.98 2.88 1o49A1 TYR 89 HD2 -0.10 0.19 -0.01 -0.04 7.15 7.19 1o49A1 TYR 89 HE2 0.11 -0.09 -0.01 -0.04 6.85 6.81 1o49A1 SER 90 H -0.15 0.31 -0.60 -0.55 8.46 7.48 1o49A1 SER 90 HA -0.15 0.17 0.79 -0.75 4.49 4.55 1o49A1 SER 90 HB2 -0.11 0.07 0.09 -0.04 3.95 3.96 1o49A1 SER 90 HB3 -0.08 0.00 0.11 -0.04 3.93 3.92 1o49A1 LYS 91 H -0.18 0.34 -0.12 -0.55 8.42 7.91 1o49A1 LYS 91 HA -0.21 0.20 0.90 -0.75 4.32 4.46 1o49A1 LYS 91 HB2 -0.42 0.05 0.13 -0.04 1.87 1.59 1o49A1 LYS 91 HB3 -0.40 -0.09 0.10 -0.04 1.79 1.36 1o49A1 LYS 91 HG2 -0.13 0.09 -0.08 -0.04 1.46 1.30 1o49A1 LYS 91 HG3 -0.11 -0.07 0.02 -0.04 1.46 1.26 1o49A1 LYS 91 HD2 -0.15 -0.05 0.03 -0.04 1.69 1.48 1o49A1 LYS 91 HD3 -0.10 0.12 -0.10 -0.04 1.68 1.55 1o49A1 LYS 91 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 1o49A1 LYS 91 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1o49A1 HIS 92 H -0.20 0.39 0.20 -0.55 8.41 8.26 1o49A1 HIS 92 HA -0.18 0.17 1.01 -0.75 4.63 4.88 1o49A1 HIS 92 HB2 -0.47 -0.01 -0.04 -0.04 3.26 2.70 1o49A1 HIS 92 HB3 -0.19 -0.09 -0.00 -0.04 3.20 2.87 1o49A1 HIS 92 HD2 -0.16 -0.03 -0.02 -0.04 6.97 6.71 1o49A1 HIS 92 HE1 -0.32 -0.01 0.00 -0.04 7.75 7.38 1o49A1 ALA 93 H -0.05 0.13 0.09 -0.55 8.40 8.02 1o49A1 ALA 93 HA -0.04 0.16 0.27 -0.75 4.34 3.97 1o49A1 ALA 93 HB3 -0.08 0.03 -0.05 -0.04 1.41 1.27 1o49A1 ASP 94 H 0.06 0.01 -0.02 -0.55 8.40 7.89 1o49A1 ASP 94 HA 0.09 0.02 0.26 -0.75 4.63 4.25 1o49A1 ASP 94 HB2 0.36 0.18 -0.16 -0.04 2.71 3.04 1o49A1 ASP 94 HB3 0.20 -0.12 0.19 -0.04 2.70 2.94 1o49A1 GLY 95 H 0.08 0.06 0.17 -0.55 8.43 8.20 1o49A1 GLY 95 HA2 0.03 0.15 0.58 -0.51 4.01 4.26 1o49A1 GLY 95 HA3 0.02 -0.08 0.33 -0.51 4.01 3.77 1o49A1 LEU 96 H -0.09 0.60 -0.20 -0.55 8.37 8.13 1o49A1 LEU 96 HA -0.36 0.01 0.45 -0.75 4.35 3.69 1o49A1 LEU 96 HB2 -0.15 0.13 -0.02 -0.04 1.64 1.56 1o49A1 LEU 96 HB3 -0.27 -0.06 0.05 -0.04 1.64 1.33 1o49A1 LEU 96 HG -0.47 0.01 0.08 -0.04 1.64 1.22 1o49A1 LEU 96 HD13 -0.42 0.02 0.05 -0.04 0.93 0.54 1o49A1 LEU 96 HD23 -1.24 -0.04 -0.05 -0.04 0.89 -0.47 1o49A1 CYS 97 H 0.21 0.09 0.10 -0.55 8.50 8.36 1o49A1 CYS 97 HA 0.09 0.07 0.27 -0.75 4.58 4.26 1o49A1 CYS 97 HB2 0.09 -0.03 0.03 -0.04 2.97 3.03 1o49A1 CYS 97 HB3 0.14 -0.03 0.05 -0.04 2.97 3.09 1o49A1 HIS 98 H 0.05 0.24 -0.29 -0.55 8.41 7.86 1o49A1 HIS 98 HA 0.00 0.03 0.41 -0.75 4.63 4.31 1o49A1 HIS 98 HB2 0.03 0.02 -0.25 -0.04 3.26 3.02 1o49A1 HIS 98 HB3 0.02 0.03 -0.13 -0.04 3.20 3.07 1o49A1 HIS 98 HD2 0.03 -0.01 0.07 -0.04 6.97 7.01 1o49A1 HIS 98 HE1 -0.00 0.00 -0.09 -0.04 7.75 7.62 1o49A1 ARG 99 H -0.57 0.05 0.01 -0.55 8.46 7.39 1o49A1 ARG 99 HA -0.08 0.17 0.41 -0.75 4.34 4.08 1o49A1 ARG 99 HB2 -0.12 0.05 -0.50 -0.04 1.90 1.29 1o49A1 ARG 99 HB3 -0.21 -0.17 -0.19 -0.04 1.80 1.19 1o49A1 ARG 99 HG2 -0.15 -0.17 -0.13 -0.04 1.67 1.17 1o49A1 ARG 99 HG3 -0.00 0.22 -0.65 -0.04 1.67 1.19 1o49A1 ARG 99 HD2 -0.10 0.57 -0.04 -0.04 3.22 3.60 1o49A1 ARG 99 HD3 -0.13 -0.15 -0.11 -0.04 3.22 2.79 1o49A1 LEU 100 H -0.13 0.64 0.29 -0.55 8.37 8.62 1o49A1 LEU 100 HA -0.06 0.10 0.52 -0.75 4.35 4.16 1o49A1 LEU 100 HB2 -0.52 -0.02 -0.10 -0.04 1.64 0.96 1o49A1 LEU 100 HB3 -1.26 -0.03 -0.13 -0.04 1.64 0.18 1o49A1 LEU 100 HG -0.30 0.10 -0.05 -0.04 1.64 1.35 1o49A1 LEU 100 HD13 -0.91 -0.01 -0.10 -0.04 0.93 -0.13 1o49A1 LEU 100 HD23 -0.28 -0.01 -0.13 -0.04 0.89 0.43 1o49A1 THR 101 H 0.20 0.57 0.10 -0.55 8.28 8.60 1o49A1 THR 101 HA 0.09 0.17 0.88 -0.75 4.39 4.77 1o49A1 THR 101 HB 0.08 -0.08 0.04 -0.04 4.32 4.31 1o49A1 THR 101 HG23 0.15 0.05 -0.17 -0.04 1.22 1.21 1o49A1 THR 102 H 0.15 0.20 0.03 -0.55 8.28 8.11 1o49A1 THR 102 HA 0.13 0.17 0.73 -0.75 4.39 4.68 1o49A1 THR 102 HB 0.05 -0.03 -0.06 -0.04 4.32 4.24 1o49A1 THR 102 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.19 1o49A1 VAL 103 H -0.00 0.07 0.16 -0.55 8.24 7.92 1o49A1 VAL 103 HA -0.70 0.17 0.60 -0.75 4.13 3.43 1o49A1 VAL 103 HB 0.02 -0.01 0.04 -0.04 2.12 2.12 1o49A1 VAL 103 HG13 0.08 0.04 -0.08 -0.04 0.97 0.98 1o49A1 VAL 103 HG23 0.07 -0.03 0.02 -0.04 0.95 0.97 1o49A1 CYS 104 H -0.28 0.52 0.32 -0.55 8.50 8.51 1o49A1 CYS 104 HA -0.04 0.07 0.37 -0.75 4.58 4.22 1o49A1 CYS 104 HB2 -0.22 -0.01 -0.07 -0.04 2.97 2.63 1o49A1 CYS 104 HB3 -0.21 -0.09 -0.01 -0.04 2.97 2.61 1o49A1 PRO 105 HA 0.06 0.05 0.54 -0.51 4.44 4.58 1o49A1 PRO 105 HB2 0.03 0.05 -0.11 -0.04 2.28 2.21 1o49A1 PRO 105 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 1o49A1 PRO 105 HG2 0.01 -0.01 0.03 -0.04 2.03 2.01 1o49A1 PRO 105 HG3 0.01 0.04 0.05 -0.04 2.03 2.10 1o49A1 PRO 105 HD2 0.02 0.14 0.17 -0.04 3.68 3.97 1o49A1 PRO 105 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 1o49A1 THR 106 H 0.03 0.08 0.04 -0.55 8.28 7.89 1o49A1 THR 106 HA 0.10 0.20 0.46 -0.75 4.39 4.39 1o49A1 THR 106 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 1o49A1 THR 106 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18