============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 9 0.900 -3.817 13.637 -5.494 -99.200 -91.000 TRP 11 1.040 -5.064 11.634 -9.654 -99.200 -91.000 TRP6 11 1.020 -3.137 10.673 -8.718 -99.200 -91.000 TYR 12 0.840 -1.464 6.319 -6.333 -99.200 -91.000 HIS 13 0.900 -10.293 5.578 -6.931 -99.200 -91.000 TYR 23 0.840 -20.365 -4.260 -18.029 -99.200 -91.000 PHE 33 1.000 -8.786 12.946 -13.546 -99.200 -91.000 TYR 51 0.840 -13.622 13.797 -22.998 -99.200 -91.000 TYR 56 0.840 -10.206 9.805 -24.287 -99.200 -91.000 HIS 57 0.900 -8.506 1.898 -20.166 -99.200 -91.000 TYR 58 0.840 -2.179 8.011 -24.865 -99.200 -91.000 TYR 69 0.840 10.097 11.081 -20.730 -99.200 -91.000 PHE 76 1.000 4.878 15.176 -14.664 -99.200 -91.000 HIS 84 0.900 2.437 18.941 -10.694 -99.200 -91.000 HIS 85 0.900 2.938 19.174 -16.923 -99.200 -91.000 HIS 86 0.900 0.534 15.078 -17.822 -99.200 -91.000 HIS 98 0.900 -13.516 19.027 -14.613 -99.200 -91.000 TYR 99 0.840 -14.665 17.299 -11.517 -99.200 -91.000 HIS 107 0.900 -19.791 5.981 4.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab2A11 GLY 1 HA2 0.06 -0.08 0.14 -0.51 4.01 3.62 1ab2A11 GLY 1 HA3 0.05 -0.08 0.21 -0.51 4.01 3.67 1ab2A11 SER 2 H 0.08 0.06 0.04 -0.55 8.46 8.10 1ab2A11 SER 2 HA 0.10 -0.01 0.34 -0.75 4.49 4.17 1ab2A11 SER 2 HB2 0.13 -0.07 -0.37 -0.04 3.95 3.59 1ab2A11 SER 2 HB3 0.10 0.07 0.05 -0.04 3.93 4.11 1ab2A11 GLY 3 H 0.06 0.10 0.08 -0.55 8.43 8.12 1ab2A11 GLY 3 HA2 0.04 0.00 0.38 -0.51 4.01 3.92 1ab2A11 GLY 3 HA3 0.03 0.12 0.54 -0.51 4.01 4.19 1ab2A11 ASN 4 H 0.04 0.10 0.17 -0.55 8.53 8.30 1ab2A11 ASN 4 HA 0.01 0.17 0.31 -0.75 4.76 4.49 1ab2A11 ASN 4 HB2 -0.01 -0.13 0.18 -0.04 2.88 2.88 1ab2A11 ASN 4 HB3 0.01 0.02 0.01 -0.04 2.79 2.78 1ab2A11 ASN 4 HD21 0.02 -0.09 -0.36 -0.04 7.03 6.56 1ab2A11 ASN 4 HD22 0.01 0.03 -0.20 -0.04 7.74 7.55 1ab2A11 SER 5 H -0.03 0.14 0.10 -0.55 8.46 8.12 1ab2A11 SER 5 HA -0.04 0.02 0.44 -0.75 4.49 4.15 1ab2A11 SER 5 HB2 -0.02 0.34 0.11 -0.04 3.95 4.34 1ab2A11 SER 5 HB3 -0.03 -0.04 0.05 -0.04 3.93 3.86 1ab2A11 LEU 6 H -0.05 0.97 -0.05 -0.55 8.37 8.68 1ab2A11 LEU 6 HA -0.15 0.07 0.40 -0.75 4.35 3.92 1ab2A11 LEU 6 HB2 -0.08 0.09 0.11 -0.04 1.64 1.72 1ab2A11 LEU 6 HB3 -0.33 -0.08 0.17 -0.04 1.64 1.36 1ab2A11 LEU 6 HG -0.07 -0.03 0.03 -0.04 1.64 1.53 1ab2A11 LEU 6 HD13 -0.17 -0.01 -0.01 -0.04 0.93 0.71 1ab2A11 LEU 6 HD23 -0.05 0.03 -0.01 -0.04 0.89 0.82 1ab2A11 GLU 7 H -0.12 0.86 -0.09 -0.55 8.60 8.71 1ab2A11 GLU 7 HA -0.13 0.20 0.51 -0.75 4.29 4.11 1ab2A11 GLU 7 HB2 -0.10 0.03 0.13 -0.04 2.09 2.11 1ab2A11 GLU 7 HB3 -0.12 0.02 0.22 -0.04 1.99 2.06 1ab2A11 GLU 7 HG2 -0.18 0.02 -0.04 -0.04 2.34 2.09 1ab2A11 GLU 7 HG3 -0.13 0.02 -0.04 -0.04 2.34 2.15 1ab2A11 LYS 8 H -0.38 0.54 0.02 -0.55 8.42 8.05 1ab2A11 LYS 8 HA -0.20 0.02 0.35 -0.75 4.32 3.74 1ab2A11 LYS 8 HB2 -1.05 0.13 0.14 -0.04 1.87 1.05 1ab2A11 LYS 8 HB3 -0.31 -0.32 0.26 -0.04 1.79 1.39 1ab2A11 LYS 8 HG2 -0.24 0.05 0.01 -0.04 1.46 1.24 1ab2A11 LYS 8 HG3 -0.13 -0.08 0.05 -0.04 1.46 1.25 1ab2A11 LYS 8 HD2 -0.56 -0.11 0.04 -0.04 1.69 1.01 1ab2A11 LYS 8 HD3 -0.29 0.12 0.02 -0.04 1.68 1.49 1ab2A11 LYS 8 HE2 0.07 0.05 -0.03 -0.04 2.99 3.03 1ab2A11 LYS 8 HE3 -0.07 0.05 -0.01 -0.04 2.99 2.92 1ab2A11 HIS 9 H -0.69 -0.04 0.12 -0.55 8.41 7.25 1ab2A11 HIS 9 HA -0.39 0.13 0.35 -0.75 4.63 3.97 1ab2A11 HIS 9 HB2 -3.23 -0.17 0.06 -0.04 3.26 -0.12 1ab2A11 HIS 9 HB3 -1.17 0.28 0.07 -0.04 3.20 2.34 1ab2A11 HIS 9 HD2 -0.22 0.01 -0.18 -0.04 6.97 6.54 1ab2A11 HIS 9 HE1 0.26 -0.04 -0.02 -0.04 7.75 7.91 1ab2A11 SER 10 H -0.32 0.78 -0.05 -0.55 8.46 8.32 1ab2A11 SER 10 HA 0.16 0.02 0.47 -0.75 4.49 4.40 1ab2A11 SER 10 HB2 -0.12 0.12 0.12 -0.04 3.95 4.02 1ab2A11 SER 10 HB3 -0.03 -0.07 0.10 -0.04 3.93 3.90 1ab2A11 TRP 11 H -0.71 0.02 -0.41 -0.55 7.97 6.33 1ab2A11 TRP 11 HA -0.13 0.31 0.77 -0.75 4.62 4.82 1ab2A11 TRP 11 HB2 0.16 -0.08 0.01 -0.04 3.23 3.28 1ab2A11 TRP 11 HB3 0.00 0.06 -0.16 -0.04 3.23 3.10 1ab2A11 TRP 11 HD1 0.38 -0.04 0.00 -0.04 7.22 7.52 1ab2A11 TRP 11 HE1 0.44 0.07 0.04 -0.04 10.20 10.72 1ab2A11 TRP 11 HE3 -0.02 0.02 -0.84 -0.04 7.59 6.71 1ab2A11 TRP 11 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.34 1ab2A11 TRP 11 HZ3 -0.56 0.01 -0.11 -0.04 7.13 6.43 1ab2A11 TRP 11 HH2 -0.02 -0.14 -0.15 -0.04 7.19 6.84 1ab2A11 TYR 12 H -0.07 0.39 -0.69 -0.55 8.29 7.37 1ab2A11 TYR 12 HA 0.32 0.15 0.86 -0.75 4.56 5.14 1ab2A11 TYR 12 HB2 -1.01 -0.19 -0.02 -0.04 3.06 1.79 1ab2A11 TYR 12 HB3 -0.27 0.06 0.20 -0.04 2.98 2.93 1ab2A11 TYR 12 HD2 0.08 -0.02 -0.12 -0.04 7.15 7.05 1ab2A11 TYR 12 HE2 0.15 -0.05 -0.03 -0.04 6.85 6.88 1ab2A11 HIS 13 H 0.35 0.17 -0.12 -0.55 8.41 8.26 1ab2A11 HIS 13 HA 0.06 0.22 0.81 -0.75 4.63 4.97 1ab2A11 HIS 13 HB2 0.10 -0.02 0.07 -0.04 3.26 3.36 1ab2A11 HIS 13 HB3 0.06 -0.01 -0.06 -0.04 3.20 3.14 1ab2A11 HIS 13 HD2 0.02 -0.16 -0.85 -0.04 6.97 5.93 1ab2A11 HIS 13 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 1ab2A11 GLY 14 H 0.24 0.30 0.15 -0.55 8.43 8.57 1ab2A11 GLY 14 HA2 0.19 0.02 0.24 -0.51 4.01 3.95 1ab2A11 GLY 14 HA3 0.13 0.08 0.45 -0.51 4.01 4.16 1ab2A11 PRO 15 HA 0.08 -0.05 0.65 -0.51 4.44 4.61 1ab2A11 PRO 15 HB2 0.05 0.01 0.07 -0.04 2.28 2.37 1ab2A11 PRO 15 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 1ab2A11 PRO 15 HG2 0.05 0.02 0.11 -0.04 2.03 2.18 1ab2A11 PRO 15 HG3 0.06 0.28 0.07 -0.04 2.03 2.40 1ab2A11 PRO 15 HD2 0.08 0.08 0.14 -0.04 3.68 3.94 1ab2A11 PRO 15 HD3 0.09 0.08 0.14 -0.04 3.65 3.92 1ab2A11 VAL 16 H 0.08 0.18 0.29 -0.55 8.24 8.24 1ab2A11 VAL 16 HA 0.07 0.20 0.90 -0.75 4.13 4.54 1ab2A11 VAL 16 HB 0.09 0.07 -0.12 -0.04 2.12 2.12 1ab2A11 VAL 16 HG13 0.10 0.01 -0.14 -0.04 0.97 0.90 1ab2A11 VAL 16 HG23 0.08 0.02 -0.09 -0.04 0.95 0.92 1ab2A11 SER 17 H 0.05 0.21 0.09 -0.55 8.46 8.27 1ab2A11 SER 17 HA 0.02 0.12 0.52 -0.75 4.49 4.39 1ab2A11 SER 17 HB2 0.03 0.01 0.21 -0.04 3.95 4.15 1ab2A11 SER 17 HB3 0.01 -0.08 0.08 -0.04 3.93 3.90 1ab2A11 ARG 18 H -0.02 0.28 0.25 -0.55 8.46 8.42 1ab2A11 ARG 18 HA 0.10 0.10 0.25 -0.75 4.34 4.04 1ab2A11 ARG 18 HB2 -0.45 0.05 0.07 -0.04 1.90 1.54 1ab2A11 ARG 18 HB3 -0.20 -0.02 0.14 -0.04 1.80 1.67 1ab2A11 ARG 18 HG2 -0.45 -0.02 -0.24 -0.04 1.67 0.92 1ab2A11 ARG 18 HG3 -1.32 0.03 -0.07 -0.04 1.67 0.27 1ab2A11 ARG 18 HD2 -0.11 -0.05 -0.27 -0.04 3.22 2.75 1ab2A11 ARG 18 HD3 -0.13 0.05 -0.16 -0.04 3.22 2.94 1ab2A11 ASN 19 H -0.03 0.07 -0.25 -0.55 8.53 7.78 1ab2A11 ASN 19 HA 0.02 0.11 0.31 -0.75 4.76 4.44 1ab2A11 ASN 19 HB2 -0.01 -0.07 0.06 -0.04 2.88 2.82 1ab2A11 ASN 19 HB3 -0.01 0.07 -0.09 -0.04 2.79 2.72 1ab2A11 ASN 19 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1ab2A11 ASN 19 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.72 1ab2A11 ALA 20 H 0.03 0.08 -0.22 -0.55 8.40 7.74 1ab2A11 ALA 20 HA 0.09 0.07 0.46 -0.75 4.34 4.20 1ab2A11 ALA 20 HB3 0.04 0.02 0.08 -0.04 1.41 1.52 1ab2A11 ALA 21 H 0.11 0.70 -0.11 -0.55 8.40 8.55 1ab2A11 ALA 21 HA 0.11 0.01 0.22 -0.75 4.34 3.92 1ab2A11 ALA 21 HB3 0.19 -0.01 -0.04 -0.04 1.41 1.52 1ab2A11 GLU 22 H 0.16 0.49 -0.38 -0.55 8.60 8.33 1ab2A11 GLU 22 HA 0.08 0.01 0.38 -0.75 4.29 4.00 1ab2A11 GLU 22 HB2 0.11 0.04 -0.03 -0.04 2.09 2.17 1ab2A11 GLU 22 HB3 0.10 -0.07 0.06 -0.04 1.99 2.04 1ab2A11 GLU 22 HG2 0.30 -0.05 0.03 -0.04 2.34 2.59 1ab2A11 GLU 22 HG3 0.12 0.12 0.19 -0.04 2.34 2.73 1ab2A11 TYR 23 H 0.21 0.22 -0.18 -0.55 8.29 7.99 1ab2A11 TYR 23 HA 0.02 0.04 0.49 -0.75 4.56 4.36 1ab2A11 TYR 23 HB2 0.02 -0.01 0.14 -0.04 3.06 3.17 1ab2A11 TYR 23 HB3 0.03 -0.04 0.33 -0.04 2.98 3.26 1ab2A11 TYR 23 HD2 0.02 -0.01 -0.07 -0.04 7.15 7.05 1ab2A11 TYR 23 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1ab2A11 LEU 24 H 0.25 0.71 0.12 -0.55 8.37 8.91 1ab2A11 LEU 24 HA 0.03 0.00 0.37 -0.75 4.35 4.00 1ab2A11 LEU 24 HB2 0.16 -0.07 -0.01 -0.04 1.64 1.69 1ab2A11 LEU 24 HB3 0.08 0.01 -0.08 -0.04 1.64 1.61 1ab2A11 LEU 24 HG 0.16 -0.03 0.03 -0.04 1.64 1.75 1ab2A11 LEU 24 HD13 0.09 -0.03 -0.03 -0.04 0.93 0.92 1ab2A11 LEU 24 HD23 0.05 0.02 0.07 -0.04 0.89 0.99 1ab2A11 LEU 25 H 0.04 -0.01 -1.30 -0.55 8.37 6.56 1ab2A11 LEU 25 HA 0.01 -0.04 0.26 -0.75 4.35 3.83 1ab2A11 LEU 25 HB2 0.03 0.10 0.12 -0.04 1.64 1.84 1ab2A11 LEU 25 HB3 -0.01 -0.05 0.04 -0.04 1.64 1.58 1ab2A11 LEU 25 HG -0.02 -0.16 -0.32 -0.04 1.64 1.10 1ab2A11 LEU 25 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1ab2A11 LEU 25 HD23 0.02 -0.05 -0.17 -0.04 0.89 0.66 1ab2A11 SER 26 H -0.02 -0.02 0.00 -0.55 8.46 7.88 1ab2A11 SER 26 HA -0.02 0.01 0.35 -0.75 4.49 4.07 1ab2A11 SER 26 HB2 -0.04 0.12 0.30 -0.04 3.95 4.29 1ab2A11 SER 26 HB3 -0.04 -0.15 0.17 -0.04 3.93 3.87 1ab2A11 SER 27 H -0.01 0.14 0.09 -0.55 8.46 8.13 1ab2A11 SER 27 HA -0.00 -0.00 0.41 -0.75 4.49 4.14 1ab2A11 SER 27 HB2 0.00 0.10 0.18 -0.04 3.95 4.19 1ab2A11 SER 27 HB3 0.00 -0.00 0.03 -0.04 3.93 3.91 1ab2A11 GLY 28 H 0.01 0.59 0.32 -0.55 8.43 8.80 1ab2A11 GLY 28 HA2 0.02 -0.02 0.40 -0.51 4.01 3.90 1ab2A11 GLY 28 HA3 0.01 -0.01 0.53 -0.51 4.01 4.03 1ab2A11 ILE 29 H 0.03 0.08 0.03 -0.55 8.25 7.84 1ab2A11 ILE 29 HA 0.05 0.30 0.83 -0.75 4.18 4.61 1ab2A11 ILE 29 HB 0.22 -0.15 0.11 -0.04 1.89 2.03 1ab2A11 ILE 29 HG12 0.06 0.03 -0.12 -0.04 1.49 1.41 1ab2A11 ILE 29 HG13 0.09 -0.02 -0.01 -0.04 1.21 1.22 1ab2A11 ILE 29 HG23 0.07 0.04 0.01 -0.04 0.93 1.02 1ab2A11 ILE 29 HD13 0.11 0.03 -0.05 -0.04 0.88 0.93 1ab2A11 ASN 30 H 0.23 0.17 0.11 -0.55 8.53 8.49 1ab2A11 ASN 30 HA -0.00 0.15 0.50 -0.75 4.76 4.65 1ab2A11 ASN 30 HB2 0.60 0.04 0.01 -0.04 2.88 3.48 1ab2A11 ASN 30 HB3 0.17 0.03 0.14 -0.04 2.79 3.09 1ab2A11 ASN 30 HD21 0.14 0.02 0.03 -0.04 7.03 7.18 1ab2A11 ASN 30 HD22 0.10 0.01 0.02 -0.04 7.74 7.83 1ab2A11 GLY 31 H 0.12 -0.10 -0.59 -0.55 8.43 7.31 1ab2A11 GLY 31 HA2 -0.16 0.08 0.32 -0.51 4.01 3.73 1ab2A11 GLY 31 HA3 -0.24 0.19 0.63 -0.51 4.01 4.07 1ab2A11 SER 32 H 0.10 0.58 0.29 -0.55 8.46 8.89 1ab2A11 SER 32 HA 0.12 0.11 0.88 -0.75 4.49 4.85 1ab2A11 SER 32 HB2 0.07 0.07 0.11 -0.04 3.95 4.17 1ab2A11 SER 32 HB3 0.12 -0.15 -0.09 -0.04 3.93 3.77 1ab2A11 PHE 33 H -0.44 0.28 0.18 -0.55 8.34 7.80 1ab2A11 PHE 33 HA 0.04 0.20 0.82 -0.75 4.62 4.93 1ab2A11 PHE 33 HB2 0.07 -0.02 -0.10 -0.04 3.15 3.05 1ab2A11 PHE 33 HB3 0.04 -0.04 -0.07 -0.04 3.06 2.96 1ab2A11 PHE 33 HD2 0.09 -0.05 -0.43 -0.04 7.28 6.85 1ab2A11 PHE 33 HE2 0.20 -0.01 -0.11 -0.04 7.38 7.42 1ab2A11 PHE 33 HZ 0.17 0.06 -0.29 -0.04 7.32 7.22 1ab2A11 LEU 34 H 0.20 0.30 0.03 -0.55 8.37 8.35 1ab2A11 LEU 34 HA 0.08 0.04 0.72 -0.75 4.35 4.43 1ab2A11 LEU 34 HB2 -0.05 0.00 0.03 -0.04 1.64 1.59 1ab2A11 LEU 34 HB3 -0.11 0.16 -0.03 -0.04 1.64 1.63 1ab2A11 LEU 34 HG 0.07 -0.03 0.18 -0.04 1.64 1.82 1ab2A11 LEU 34 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 1ab2A11 LEU 34 HD23 0.03 -0.05 -0.28 -0.04 0.89 0.54 1ab2A11 VAL 35 H 0.25 0.65 0.38 -0.55 8.24 8.98 1ab2A11 VAL 35 HA 0.10 0.02 0.86 -0.75 4.13 4.35 1ab2A11 VAL 35 HB 0.31 -0.04 0.20 -0.04 2.12 2.54 1ab2A11 VAL 35 HG13 0.09 -0.10 0.04 -0.04 0.97 0.96 1ab2A11 VAL 35 HG23 -0.09 -0.01 0.14 -0.04 0.95 0.95 1ab2A11 ARG 36 H 0.08 0.55 0.18 -0.55 8.46 8.71 1ab2A11 ARG 36 HA 0.10 0.34 1.00 -0.75 4.34 5.02 1ab2A11 ARG 36 HB2 0.13 -0.01 -0.16 -0.04 1.90 1.83 1ab2A11 ARG 36 HB3 0.09 -0.01 -0.10 -0.04 1.80 1.74 1ab2A11 ARG 36 HG2 0.09 0.00 0.30 -0.04 1.67 2.02 1ab2A11 ARG 36 HG3 0.11 0.05 0.02 -0.04 1.67 1.81 1ab2A11 ARG 36 HD2 0.06 -0.02 0.19 -0.04 3.22 3.41 1ab2A11 ARG 36 HD3 0.06 -0.00 0.20 -0.04 3.22 3.43 1ab2A11 GLU 37 H 0.07 0.18 0.18 -0.55 8.60 8.48 1ab2A11 GLU 37 HA 0.05 0.19 1.09 -0.75 4.29 4.86 1ab2A11 GLU 37 HB2 0.07 -0.03 0.06 -0.04 2.09 2.14 1ab2A11 GLU 37 HB3 0.05 0.03 -0.10 -0.04 1.99 1.93 1ab2A11 GLU 37 HG2 0.06 0.10 -0.01 -0.04 2.34 2.45 1ab2A11 GLU 37 HG3 0.09 -0.05 -0.24 -0.04 2.34 2.10 1ab2A11 SER 38 H 0.03 0.49 0.02 -0.55 8.46 8.46 1ab2A11 SER 38 HA 0.02 0.03 0.38 -0.75 4.49 4.17 1ab2A11 SER 38 HB2 0.02 -0.07 -0.42 -0.04 3.95 3.44 1ab2A11 SER 38 HB3 0.01 0.06 0.13 -0.04 3.93 4.09 1ab2A11 GLU 39 H 0.03 0.44 -0.61 -0.55 8.60 7.91 1ab2A11 GLU 39 HA 0.02 -0.00 0.28 -0.75 4.29 3.83 1ab2A11 GLU 39 HB2 0.01 -0.05 -0.10 -0.04 2.09 1.90 1ab2A11 GLU 39 HB3 0.01 0.21 -0.15 -0.04 1.99 2.02 1ab2A11 GLU 39 HG2 0.01 0.12 -0.00 -0.04 2.34 2.43 1ab2A11 GLU 39 HG3 0.01 -0.10 0.13 -0.04 2.34 2.34 1ab2A11 SER 40 H 0.02 0.07 0.09 -0.55 8.46 8.10 1ab2A11 SER 40 HA 0.03 0.02 0.35 -0.75 4.49 4.14 1ab2A11 SER 40 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 1ab2A11 SER 40 HB3 0.02 -0.01 0.17 -0.04 3.93 4.06 1ab2A11 SER 41 H 0.03 0.08 0.28 -0.55 8.46 8.30 1ab2A11 SER 41 HA 0.02 0.24 1.00 -0.75 4.49 4.99 1ab2A11 SER 41 HB2 0.03 -0.35 0.16 -0.04 3.95 3.75 1ab2A11 SER 41 HB3 0.02 0.13 0.10 -0.04 3.93 4.14 1ab2A11 PRO 42 HA 0.02 0.14 0.52 -0.51 4.44 4.61 1ab2A11 PRO 42 HB2 0.02 0.06 0.05 -0.04 2.28 2.38 1ab2A11 PRO 42 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1ab2A11 PRO 42 HG2 0.02 0.04 -0.03 -0.04 2.03 2.02 1ab2A11 PRO 42 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1ab2A11 PRO 42 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 1ab2A11 PRO 42 HD3 0.02 0.20 0.22 -0.04 3.65 4.05 1ab2A11 GLY 43 H 0.03 -0.13 -0.44 -0.55 8.43 7.34 1ab2A11 GLY 43 HA2 0.04 0.03 0.18 -0.51 4.01 3.75 1ab2A11 GLY 43 HA3 0.04 0.15 0.63 -0.51 4.01 4.33 1ab2A11 GLN 44 H 0.03 0.08 0.06 -0.55 8.47 8.10 1ab2A11 GLN 44 HA 0.03 0.27 1.01 -0.75 4.36 4.91 1ab2A11 GLN 44 HB2 0.02 0.09 0.14 -0.04 2.15 2.37 1ab2A11 GLN 44 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 1ab2A11 GLN 44 HG2 0.03 -0.02 -0.37 -0.04 2.40 1.99 1ab2A11 GLN 44 HG3 0.02 0.00 -0.01 -0.04 2.39 2.36 1ab2A11 GLN 44 HE21 0.03 0.04 -0.05 -0.04 6.97 6.95 1ab2A11 GLN 44 HE22 0.02 -0.02 0.03 -0.04 7.69 7.68 1ab2A11 ARG 45 H 0.03 0.31 0.23 -0.55 8.46 8.48 1ab2A11 ARG 45 HA 0.03 -0.05 1.14 -0.75 4.34 4.70 1ab2A11 ARG 45 HB2 -0.01 -0.03 0.01 -0.04 1.90 1.83 1ab2A11 ARG 45 HB3 -0.00 0.20 0.23 -0.04 1.80 2.18 1ab2A11 ARG 45 HG2 0.03 -0.03 -0.48 -0.04 1.67 1.15 1ab2A11 ARG 45 HG3 -0.01 -0.04 -0.14 -0.04 1.67 1.44 1ab2A11 ARG 45 HD2 0.04 0.01 0.03 -0.04 3.22 3.25 1ab2A11 ARG 45 HD3 0.04 0.04 -0.39 -0.04 3.22 2.87 1ab2A11 SER 46 H 0.04 0.96 0.22 -0.55 8.46 9.13 1ab2A11 SER 46 HA 0.05 0.17 1.08 -0.75 4.49 5.04 1ab2A11 SER 46 HB2 0.06 -0.05 -0.35 -0.04 3.95 3.58 1ab2A11 SER 46 HB3 0.12 0.01 -0.13 -0.04 3.93 3.88 1ab2A11 ILE 47 H 0.12 0.30 0.20 -0.55 8.25 8.32 1ab2A11 ILE 47 HA 0.08 0.12 1.01 -0.75 4.18 4.63 1ab2A11 ILE 47 HB 0.05 0.11 -0.02 -0.04 1.89 1.99 1ab2A11 ILE 47 HG12 -0.04 -0.04 -0.07 -0.04 1.49 1.29 1ab2A11 ILE 47 HG13 0.02 0.00 0.05 -0.04 1.21 1.24 1ab2A11 ILE 47 HG23 0.04 -0.06 -0.05 -0.04 0.93 0.82 1ab2A11 ILE 47 HD13 -0.07 0.02 -0.12 -0.04 0.88 0.66 1ab2A11 SER 48 H 0.11 0.89 0.31 -0.55 8.46 9.22 1ab2A11 SER 48 HA -0.14 0.38 1.15 -0.75 4.49 5.12 1ab2A11 SER 48 HB2 0.03 0.01 0.11 -0.04 3.95 4.06 1ab2A11 SER 48 HB3 0.06 -0.07 -0.01 -0.04 3.93 3.87 1ab2A11 LEU 49 H 0.05 0.53 0.22 -0.55 8.37 8.62 1ab2A11 LEU 49 HA 0.21 -0.00 0.70 -0.75 4.35 4.50 1ab2A11 LEU 49 HB2 0.15 0.02 0.09 -0.04 1.64 1.85 1ab2A11 LEU 49 HB3 0.31 -0.04 -0.01 -0.04 1.64 1.86 1ab2A11 LEU 49 HG 0.17 0.09 -0.01 -0.04 1.64 1.85 1ab2A11 LEU 49 HD13 -0.20 -0.02 -0.19 -0.04 0.93 0.48 1ab2A11 LEU 49 HD23 0.21 0.01 -0.16 -0.04 0.89 0.91 1ab2A11 ARG 50 H 0.15 0.48 0.39 -0.55 8.46 8.93 1ab2A11 ARG 50 HA -0.02 0.32 1.10 -0.75 4.34 4.99 1ab2A11 ARG 50 HB2 0.02 0.06 -0.01 -0.04 1.90 1.93 1ab2A11 ARG 50 HB3 0.07 0.01 -0.10 -0.04 1.80 1.74 1ab2A11 ARG 50 HG2 0.04 -0.24 0.05 -0.04 1.67 1.47 1ab2A11 ARG 50 HG3 0.02 0.19 -0.17 -0.04 1.67 1.67 1ab2A11 ARG 50 HD2 0.01 0.07 0.05 -0.04 3.22 3.31 1ab2A11 ARG 50 HD3 0.02 0.05 -0.04 -0.04 3.22 3.21 1ab2A11 TYR 51 H 0.01 0.62 0.15 -0.55 8.29 8.52 1ab2A11 TYR 51 HA -0.03 0.23 0.82 -0.75 4.56 4.83 1ab2A11 TYR 51 HB2 -0.29 -0.02 -0.07 -0.04 3.06 2.64 1ab2A11 TYR 51 HB3 -0.12 -0.01 0.04 -0.04 2.98 2.85 1ab2A11 TYR 51 HD2 0.04 -0.09 -0.07 -0.04 7.15 6.99 1ab2A11 TYR 51 HE2 0.06 -0.01 -0.02 -0.04 6.85 6.83 1ab2A11 GLU 52 H 0.32 0.16 0.06 -0.55 8.60 8.59 1ab2A11 GLU 52 HA 0.03 0.22 0.41 -0.75 4.29 4.20 1ab2A11 GLU 52 HB2 0.14 -0.06 0.15 -0.04 2.09 2.29 1ab2A11 GLU 52 HB3 0.06 0.00 0.22 -0.04 1.99 2.23 1ab2A11 GLU 52 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 1ab2A11 GLU 52 HG3 0.02 0.13 0.05 -0.04 2.34 2.50 1ab2A11 GLY 53 H 0.02 0.85 0.01 -0.55 8.43 8.77 1ab2A11 GLY 53 HA2 -0.01 -0.11 0.08 -0.51 4.01 3.47 1ab2A11 GLY 53 HA3 -0.01 0.16 0.58 -0.51 4.01 4.23 1ab2A11 ARG 54 H -0.00 0.03 -0.31 -0.55 8.46 7.63 1ab2A11 ARG 54 HA -0.09 0.32 0.92 -0.75 4.34 4.74 1ab2A11 ARG 54 HB2 -0.11 -0.02 -0.26 -0.04 1.90 1.47 1ab2A11 ARG 54 HB3 -0.40 -0.06 -0.19 -0.04 1.80 1.12 1ab2A11 ARG 54 HG2 -0.20 -0.00 0.06 -0.04 1.67 1.48 1ab2A11 ARG 54 HG3 -0.10 0.13 -0.01 -0.04 1.67 1.65 1ab2A11 ARG 54 HD2 -0.27 -0.06 -0.09 -0.04 3.22 2.76 1ab2A11 ARG 54 HD3 -0.10 0.02 -0.04 -0.04 3.22 3.06 1ab2A11 VAL 55 H -0.19 0.28 0.15 -0.55 8.24 7.93 1ab2A11 VAL 55 HA -0.18 0.33 0.85 -0.75 4.13 4.37 1ab2A11 VAL 55 HB -0.06 0.04 -0.22 -0.04 2.12 1.84 1ab2A11 VAL 55 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.86 1ab2A11 VAL 55 HG23 -0.21 -0.02 -0.12 -0.04 0.95 0.56 1ab2A11 TYR 56 H -0.08 0.32 0.07 -0.55 8.29 8.05 1ab2A11 TYR 56 HA -0.02 0.21 0.97 -0.75 4.56 4.96 1ab2A11 TYR 56 HB2 -0.04 -0.13 0.14 -0.04 3.06 2.98 1ab2A11 TYR 56 HB3 -0.05 0.03 -0.03 -0.04 2.98 2.90 1ab2A11 TYR 56 HD2 0.01 0.02 -0.06 -0.04 7.15 7.08 1ab2A11 TYR 56 HE2 -0.24 0.04 -0.09 -0.04 6.85 6.52 1ab2A11 HIS 57 H 0.24 0.23 0.13 -0.55 8.41 8.46 1ab2A11 HIS 57 HA 0.13 0.48 1.16 -0.75 4.63 5.64 1ab2A11 HIS 57 HB2 0.09 0.01 0.16 -0.04 3.26 3.48 1ab2A11 HIS 57 HB3 0.07 -0.03 0.01 -0.04 3.20 3.20 1ab2A11 HIS 57 HD2 0.06 0.05 -0.10 -0.04 6.97 6.93 1ab2A11 HIS 57 HE1 0.06 -0.01 -0.07 -0.04 7.75 7.69 1ab2A11 TYR 58 H 0.23 0.51 0.29 -0.55 8.29 8.77 1ab2A11 TYR 58 HA 0.03 0.18 0.98 -0.75 4.56 4.99 1ab2A11 TYR 58 HB2 -0.02 -0.06 -0.05 -0.04 3.06 2.89 1ab2A11 TYR 58 HB3 -0.03 0.00 -0.03 -0.04 2.98 2.88 1ab2A11 TYR 58 HD2 -0.05 0.00 -0.14 -0.04 7.15 6.93 1ab2A11 TYR 58 HE2 -0.08 0.04 0.01 -0.04 6.85 6.78 1ab2A11 ARG 59 H -0.15 0.18 0.12 -0.55 8.46 8.06 1ab2A11 ARG 59 HA 0.02 -0.01 0.60 -0.75 4.34 4.20 1ab2A11 ARG 59 HB2 -0.09 -0.01 0.12 -0.04 1.90 1.88 1ab2A11 ARG 59 HB3 -0.03 0.13 -0.06 -0.04 1.80 1.80 1ab2A11 ARG 59 HG2 0.00 -0.03 -0.05 -0.04 1.67 1.55 1ab2A11 ARG 59 HG3 -0.03 -0.04 -0.02 -0.04 1.67 1.54 1ab2A11 ARG 59 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1ab2A11 ARG 59 HD3 -0.02 0.06 -0.03 -0.04 3.22 3.19 1ab2A11 ILE 60 H 0.03 0.62 0.44 -0.55 8.25 8.79 1ab2A11 ILE 60 HA 0.04 0.00 0.45 -0.75 4.18 3.92 1ab2A11 ILE 60 HB 0.03 0.04 0.17 -0.04 1.89 2.09 1ab2A11 ILE 60 HG12 0.03 -0.03 -0.11 -0.04 1.49 1.34 1ab2A11 ILE 60 HG13 0.03 0.01 -0.17 -0.04 1.21 1.04 1ab2A11 ILE 60 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.73 1ab2A11 ILE 60 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.63 1ab2A11 ASN 61 H -0.01 0.08 0.14 -0.55 8.53 8.19 1ab2A11 ASN 61 HA -0.02 0.12 0.63 -0.75 4.76 4.74 1ab2A11 ASN 61 HB2 -0.10 0.02 0.08 -0.04 2.88 2.84 1ab2A11 ASN 61 HB3 -0.18 -0.05 0.10 -0.04 2.79 2.62 1ab2A11 ASN 61 HD21 -0.66 -0.01 -0.01 -0.04 7.03 6.31 1ab2A11 ASN 61 HD22 -0.91 -0.06 -0.12 -0.04 7.74 6.61 1ab2A11 THR 62 H 0.06 0.17 0.17 -0.55 8.28 8.13 1ab2A11 THR 62 HA 0.19 0.15 1.01 -0.75 4.39 4.99 1ab2A11 THR 62 HB 0.07 -0.02 -0.06 -0.04 4.32 4.27 1ab2A11 THR 62 HG23 0.07 0.03 -0.20 -0.04 1.22 1.07 1ab2A11 ALA 63 H 0.14 0.41 0.12 -0.55 8.40 8.52 1ab2A11 ALA 63 HA -0.09 0.16 0.44 -0.75 4.34 4.09 1ab2A11 ALA 63 HB3 -0.23 -0.04 0.11 -0.04 1.41 1.21 1ab2A11 SER 64 H -0.03 -0.11 0.12 -0.55 8.46 7.89 1ab2A11 SER 64 HA 0.01 0.18 0.37 -0.75 4.49 4.30 1ab2A11 SER 64 HB2 -0.02 0.18 -0.14 -0.04 3.95 3.93 1ab2A11 SER 64 HB3 -0.04 -0.05 -0.03 -0.04 3.93 3.77 1ab2A11 ASP 65 H 0.01 -0.12 0.11 -0.55 8.40 7.84 1ab2A11 ASP 65 HA 0.00 0.26 0.74 -0.75 4.63 4.87 1ab2A11 ASP 65 HB2 -0.01 0.15 -0.00 -0.04 2.71 2.80 1ab2A11 ASP 65 HB3 -0.02 -0.18 0.05 -0.04 2.70 2.51 1ab2A11 GLY 66 H 0.01 -0.13 0.21 -0.55 8.43 7.98 1ab2A11 GLY 66 HA2 0.04 0.14 0.35 -0.51 4.01 4.03 1ab2A11 GLY 66 HA3 0.03 0.14 0.43 -0.51 4.01 4.11 1ab2A11 LYS 67 H 0.02 -0.02 0.18 -0.55 8.42 8.04 1ab2A11 LYS 67 HA 0.05 0.07 0.53 -0.75 4.32 4.22 1ab2A11 LYS 67 HB2 -0.00 0.12 -0.05 -0.04 1.87 1.90 1ab2A11 LYS 67 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1ab2A11 LYS 67 HG2 -0.01 -0.38 0.21 -0.04 1.46 1.24 1ab2A11 LYS 67 HG3 -0.09 0.08 0.01 -0.04 1.46 1.42 1ab2A11 LYS 67 HD2 -0.02 0.07 0.05 -0.04 1.69 1.75 1ab2A11 LYS 67 HD3 -0.03 -0.08 0.06 -0.04 1.68 1.58 1ab2A11 LYS 67 HE2 -0.10 0.03 -0.03 -0.04 2.99 2.84 1ab2A11 LYS 67 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.92 1ab2A11 LEU 68 H 0.12 0.55 0.32 -0.55 8.37 8.81 1ab2A11 LEU 68 HA 0.15 0.24 0.99 -0.75 4.35 4.97 1ab2A11 LEU 68 HB2 0.18 -0.14 -0.01 -0.04 1.64 1.63 1ab2A11 LEU 68 HB3 0.13 0.01 -0.05 -0.04 1.64 1.69 1ab2A11 LEU 68 HG 0.09 0.06 -0.11 -0.04 1.64 1.64 1ab2A11 LEU 68 HD13 0.04 -0.05 -0.23 -0.04 0.93 0.65 1ab2A11 LEU 68 HD23 0.06 0.04 -0.11 -0.04 0.89 0.85 1ab2A11 TYR 69 H 0.27 0.45 0.11 -0.55 8.29 8.57 1ab2A11 TYR 69 HA -0.19 0.17 1.08 -0.75 4.56 4.86 1ab2A11 TYR 69 HB2 -0.22 0.17 -0.03 -0.04 3.06 2.94 1ab2A11 TYR 69 HB3 -0.12 -0.15 -0.20 -0.04 2.98 2.47 1ab2A11 TYR 69 HD2 -0.06 0.05 -0.52 -0.04 7.15 6.59 1ab2A11 TYR 69 HE2 -0.02 0.17 -0.29 -0.04 6.85 6.66 1ab2A11 VAL 70 H 0.14 0.15 0.10 -0.55 8.24 8.07 1ab2A11 VAL 70 HA -0.18 0.05 0.49 -0.75 4.13 3.74 1ab2A11 VAL 70 HB 0.21 -0.01 0.04 -0.04 2.12 2.33 1ab2A11 VAL 70 HG13 -0.01 0.03 0.01 -0.04 0.97 0.96 1ab2A11 VAL 70 HG23 0.23 -0.01 -0.02 -0.04 0.95 1.11 1ab2A11 SER 71 H -0.09 0.34 -0.28 -0.55 8.46 7.89 1ab2A11 SER 71 HA -0.08 0.21 0.80 -0.75 4.49 4.67 1ab2A11 SER 71 HB2 0.08 0.27 -0.16 -0.04 3.95 4.10 1ab2A11 SER 71 HB3 0.05 -0.23 0.00 -0.04 3.93 3.71 1ab2A11 SER 72 H 0.09 0.24 0.10 -0.55 8.46 8.34 1ab2A11 SER 72 HA 0.31 0.10 0.27 -0.75 4.49 4.41 1ab2A11 SER 72 HB2 0.10 0.01 0.12 -0.04 3.95 4.14 1ab2A11 SER 72 HB3 0.05 0.03 -0.05 -0.04 3.93 3.91 1ab2A11 GLU 73 H 0.03 0.00 -0.61 -0.55 8.60 7.48 1ab2A11 GLU 73 HA -0.02 0.20 0.75 -0.75 4.29 4.45 1ab2A11 GLU 73 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 1ab2A11 GLU 73 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 1ab2A11 GLU 73 HG2 0.04 0.02 -0.39 -0.04 2.34 1.97 1ab2A11 GLU 73 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.29 1ab2A11 SER 74 H -0.05 0.57 -0.36 -0.55 8.46 8.07 1ab2A11 SER 74 HA -0.46 0.17 0.90 -0.75 4.49 4.35 1ab2A11 SER 74 HB2 -0.13 -0.11 0.07 -0.04 3.95 3.74 1ab2A11 SER 74 HB3 -0.96 0.05 0.03 -0.04 3.93 3.00 1ab2A11 ARG 75 H -0.54 0.24 0.06 -0.55 8.46 7.67 1ab2A11 ARG 75 HA -0.48 0.16 1.09 -0.75 4.34 4.36 1ab2A11 ARG 75 HB2 -0.19 -0.04 -0.14 -0.04 1.90 1.48 1ab2A11 ARG 75 HB3 -0.14 -0.02 -0.08 -0.04 1.80 1.52 1ab2A11 ARG 75 HG2 -0.14 -0.00 -0.49 -0.04 1.67 0.99 1ab2A11 ARG 75 HG3 -0.18 0.01 -0.09 -0.04 1.67 1.36 1ab2A11 ARG 75 HD2 -0.19 -0.07 -0.08 -0.04 3.22 2.83 1ab2A11 ARG 75 HD3 -0.27 -0.01 -0.12 -0.04 3.22 2.79 1ab2A11 PHE 76 H -0.15 0.75 0.18 -0.55 8.34 8.57 1ab2A11 PHE 76 HA -0.00 0.16 0.82 -0.75 4.62 4.84 1ab2A11 PHE 76 HB2 -0.01 0.06 -0.08 -0.04 3.15 3.09 1ab2A11 PHE 76 HB3 -0.00 -0.22 0.02 -0.04 3.06 2.82 1ab2A11 PHE 76 HD2 0.00 0.04 -0.10 -0.04 7.28 7.18 1ab2A11 PHE 76 HE2 -0.20 -0.06 -0.02 -0.04 7.38 7.05 1ab2A11 PHE 76 HZ -0.55 -0.02 -0.05 -0.04 7.32 6.67 1ab2A11 ASN 77 H 0.15 0.07 0.22 -0.55 8.53 8.42 1ab2A11 ASN 77 HA 0.08 0.15 1.02 -0.75 4.76 5.25 1ab2A11 ASN 77 HB2 0.06 -0.01 0.08 -0.04 2.88 2.97 1ab2A11 ASN 77 HB3 0.05 0.06 0.06 -0.04 2.79 2.92 1ab2A11 ASN 77 HD21 0.01 0.04 -0.08 -0.04 7.03 6.96 1ab2A11 ASN 77 HD22 0.03 0.00 -0.05 -0.04 7.74 7.68 1ab2A11 THR 78 H 0.12 -0.01 0.17 -0.55 8.28 8.00 1ab2A11 THR 78 HA 0.09 0.33 0.90 -0.75 4.39 4.95 1ab2A11 THR 78 HB 0.07 0.06 -0.04 -0.04 4.32 4.37 1ab2A11 THR 78 HG23 0.06 0.01 -0.07 -0.04 1.22 1.18 1ab2A11 LEU 79 H 0.10 0.27 0.13 -0.55 8.37 8.32 1ab2A11 LEU 79 HA -0.17 0.15 0.34 -0.75 4.35 3.92 1ab2A11 LEU 79 HB2 -0.08 0.07 0.12 -0.04 1.64 1.70 1ab2A11 LEU 79 HB3 0.06 -0.00 0.00 -0.04 1.64 1.66 1ab2A11 LEU 79 HG -0.69 -0.04 0.01 -0.04 1.64 0.88 1ab2A11 LEU 79 HD13 -0.15 0.02 -0.03 -0.04 0.93 0.73 1ab2A11 LEU 79 HD23 -0.37 0.02 -0.04 -0.04 0.89 0.46 1ab2A11 ALA 80 H 0.15 0.08 -0.27 -0.55 8.40 7.80 1ab2A11 ALA 80 HA 0.29 0.12 0.42 -0.75 4.34 4.42 1ab2A11 ALA 80 HB3 0.14 0.04 0.09 -0.04 1.41 1.65 1ab2A11 GLU 81 H -0.04 0.10 -0.02 -0.55 8.60 8.09 1ab2A11 GLU 81 HA -0.36 0.06 0.31 -0.75 4.29 3.54 1ab2A11 GLU 81 HB2 0.06 -0.14 0.17 -0.04 2.09 2.13 1ab2A11 GLU 81 HB3 0.28 0.13 0.07 -0.04 1.99 2.43 1ab2A11 GLU 81 HG2 -0.13 0.11 0.09 -0.04 2.34 2.37 1ab2A11 GLU 81 HG3 -0.31 -0.01 0.09 -0.04 2.34 2.06 1ab2A11 LEU 82 H -0.35 0.10 -1.19 -0.55 8.37 6.39 1ab2A11 LEU 82 HA -2.33 0.08 0.46 -0.75 4.35 1.80 1ab2A11 LEU 82 HB2 -0.17 0.02 -0.02 -0.04 1.64 1.44 1ab2A11 LEU 82 HB3 -0.36 0.20 0.13 -0.04 1.64 1.57 1ab2A11 LEU 82 HG -0.02 -0.04 -0.01 -0.04 1.64 1.53 1ab2A11 LEU 82 HD13 0.20 -0.01 -0.13 -0.04 0.93 0.95 1ab2A11 LEU 82 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 1ab2A11 VAL 83 H -0.43 0.55 0.24 -0.55 8.24 8.04 1ab2A11 VAL 83 HA -0.27 0.05 0.48 -0.75 4.13 3.64 1ab2A11 VAL 83 HB -0.64 0.05 0.21 -0.04 2.12 1.69 1ab2A11 VAL 83 HG13 0.25 -0.02 -0.21 -0.04 0.97 0.95 1ab2A11 VAL 83 HG23 -1.12 -0.01 -0.04 -0.04 0.95 -0.26 1ab2A11 HIS 84 H 0.06 0.89 0.06 -0.55 8.41 8.88 1ab2A11 HIS 84 HA 0.07 0.05 0.26 -0.75 4.63 4.25 1ab2A11 HIS 84 HB2 0.09 0.02 -0.03 -0.04 3.26 3.30 1ab2A11 HIS 84 HB3 0.04 -0.05 -0.23 -0.04 3.20 2.92 1ab2A11 HIS 84 HD2 0.06 0.01 -0.11 -0.04 6.97 6.89 1ab2A11 HIS 84 HE1 0.19 0.05 0.08 -0.04 7.75 8.03 1ab2A11 HIS 85 H -0.41 0.38 -0.37 -0.55 8.41 7.47 1ab2A11 HIS 85 HA -0.62 0.04 0.43 -0.75 4.63 3.73 1ab2A11 HIS 85 HB2 -0.16 -0.03 0.12 -0.04 3.26 3.15 1ab2A11 HIS 85 HB3 -0.63 0.18 0.15 -0.04 3.20 2.86 1ab2A11 HIS 85 HD2 -0.00 -0.03 0.06 -0.04 6.97 6.96 1ab2A11 HIS 85 HE1 0.18 -0.10 -0.02 -0.04 7.75 7.77 1ab2A11 HIS 86 H -0.38 0.42 -0.26 -0.55 8.41 7.64 1ab2A11 HIS 86 HA -0.27 0.07 0.00 -0.75 4.63 3.68 1ab2A11 HIS 86 HB2 -0.22 0.07 0.16 -0.04 3.26 3.24 1ab2A11 HIS 86 HB3 -0.19 -0.07 0.17 -0.04 3.20 3.07 1ab2A11 HIS 86 HD2 -0.01 0.20 0.22 -0.04 6.97 7.33 1ab2A11 HIS 86 HE1 0.23 -0.06 0.00 -0.04 7.75 7.88 1ab2A11 SER 87 H -0.18 0.19 -1.37 -0.55 8.46 6.55 1ab2A11 SER 87 HA -0.06 -0.06 0.49 -0.75 4.49 4.10 1ab2A11 SER 87 HB2 0.06 -0.14 -0.03 -0.04 3.95 3.81 1ab2A11 SER 87 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 1ab2A11 THR 88 H -0.17 0.25 -0.00 -0.55 8.28 7.81 1ab2A11 THR 88 HA -0.06 0.22 0.88 -0.75 4.39 4.66 1ab2A11 THR 88 HB -0.05 -0.03 0.04 -0.04 4.32 4.24 1ab2A11 THR 88 HG23 -0.02 0.03 -0.19 -0.04 1.22 1.00 1ab2A11 VAL 89 H -0.27 0.56 0.16 -0.55 8.24 8.14 1ab2A11 VAL 89 HA -0.13 0.19 0.79 -0.75 4.13 4.23 1ab2A11 VAL 89 HB -0.43 0.01 0.17 -0.04 2.12 1.82 1ab2A11 VAL 89 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.80 1ab2A11 VAL 89 HG23 -0.07 -0.02 -0.24 -0.04 0.95 0.57 1ab2A11 ALA 90 H -0.12 0.25 -0.16 -0.55 8.40 7.83 1ab2A11 ALA 90 HA 0.02 -0.09 0.56 -0.75 4.34 4.08 1ab2A11 ALA 90 HB3 -0.19 0.08 0.14 -0.04 1.41 1.39 1ab2A11 ASP 91 H 0.21 0.68 0.05 -0.55 8.40 8.80 1ab2A11 ASP 91 HA 0.01 0.16 0.38 -0.75 4.63 4.43 1ab2A11 ASP 91 HB2 0.50 0.08 0.03 -0.04 2.71 3.28 1ab2A11 ASP 91 HB3 0.23 -0.09 0.06 -0.04 2.70 2.86 1ab2A11 GLY 92 H -0.43 -0.03 -0.90 -0.55 8.43 6.52 1ab2A11 GLY 92 HA2 -0.07 0.24 0.70 -0.51 4.01 4.37 1ab2A11 GLY 92 HA3 -0.18 -0.15 0.20 -0.51 4.01 3.36 1ab2A11 LEU 93 H -1.16 -0.03 0.04 -0.55 8.37 6.68 1ab2A11 LEU 93 HA -0.35 0.01 0.37 -0.75 4.35 3.62 1ab2A11 LEU 93 HB2 -0.35 0.19 -0.11 -0.04 1.64 1.34 1ab2A11 LEU 93 HB3 -0.27 -0.09 0.01 -0.04 1.64 1.25 1ab2A11 LEU 93 HG -0.66 -0.00 0.08 -0.04 1.64 1.01 1ab2A11 LEU 93 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.64 1ab2A11 LEU 93 HD23 -0.16 -0.02 -0.07 -0.04 0.89 0.60 1ab2A11 ILE 94 H -0.55 -0.03 0.08 -0.55 8.25 7.20 1ab2A11 ILE 94 HA -0.45 0.11 0.34 -0.75 4.18 3.42 1ab2A11 ILE 94 HB -0.76 0.03 0.10 -0.04 1.89 1.21 1ab2A11 ILE 94 HG12 -0.45 0.04 -0.15 -0.04 1.49 0.89 1ab2A11 ILE 94 HG13 -0.47 0.05 -0.06 -0.04 1.21 0.70 1ab2A11 ILE 94 HG23 -0.50 -0.00 0.03 -0.04 0.93 0.42 1ab2A11 ILE 94 HD13 -1.47 -0.01 -0.04 -0.04 0.88 -0.68 1ab2A11 THR 95 H -0.27 -0.08 -0.07 -0.55 8.28 7.31 1ab2A11 THR 95 HA -0.13 0.19 0.53 -0.75 4.39 4.23 1ab2A11 THR 95 HB 0.07 -0.05 0.04 -0.04 4.32 4.34 1ab2A11 THR 95 HG23 0.05 0.02 -0.14 -0.04 1.22 1.11 1ab2A11 THR 96 H -0.11 0.17 0.11 -0.55 8.28 7.90 1ab2A11 THR 96 HA -0.19 0.17 0.92 -0.75 4.39 4.54 1ab2A11 THR 96 HB -0.12 0.06 -0.07 -0.04 4.32 4.15 1ab2A11 THR 96 HG23 -0.10 -0.00 -0.23 -0.04 1.22 0.84 1ab2A11 LEU 97 H -0.26 0.40 0.12 -0.55 8.37 8.09 1ab2A11 LEU 97 HA -0.93 -0.08 0.18 -0.75 4.35 2.76 1ab2A11 LEU 97 HB2 -0.14 0.13 -0.04 -0.04 1.64 1.56 1ab2A11 LEU 97 HB3 -0.37 -0.19 -0.02 -0.04 1.64 1.03 1ab2A11 LEU 97 HG -0.39 0.05 -0.04 -0.04 1.64 1.22 1ab2A11 LEU 97 HD13 -0.12 -0.09 -0.27 -0.04 0.93 0.41 1ab2A11 LEU 97 HD23 -1.00 -0.04 -0.11 -0.04 0.89 -0.31 1ab2A11 HIS 98 H 0.38 -0.08 -0.05 -0.55 8.41 8.11 1ab2A11 HIS 98 HA -0.15 0.26 0.80 -0.75 4.63 4.79 1ab2A11 HIS 98 HB2 -0.22 0.01 -0.17 -0.04 3.26 2.85 1ab2A11 HIS 98 HB3 -0.49 0.13 0.11 -0.04 3.20 2.90 1ab2A11 HIS 98 HD2 -0.74 -0.19 -0.61 -0.04 6.97 5.38 1ab2A11 HIS 98 HE1 -0.03 -0.04 0.02 -0.04 7.75 7.66 1ab2A11 TYR 99 H 0.24 0.20 0.06 -0.55 8.29 8.24 1ab2A11 TYR 99 HA 0.03 0.26 0.96 -0.75 4.56 5.05 1ab2A11 TYR 99 HB2 -0.07 0.01 0.29 -0.04 3.06 3.24 1ab2A11 TYR 99 HB3 -0.07 -0.00 0.17 -0.04 2.98 3.04 1ab2A11 TYR 99 HD2 -0.12 0.04 -0.02 -0.04 7.15 7.01 1ab2A11 TYR 99 HE2 -0.24 -0.10 -0.04 -0.04 6.85 6.43 1ab2A11 PRO 100 HA 0.51 0.06 0.44 -0.51 4.44 4.93 1ab2A11 PRO 100 HB2 0.82 -0.02 0.01 -0.04 2.28 3.05 1ab2A11 PRO 100 HB3 0.92 -0.03 -0.02 -0.04 2.02 2.85 1ab2A11 PRO 100 HG2 0.28 0.06 -0.12 -0.04 2.03 2.21 1ab2A11 PRO 100 HG3 0.32 0.07 -0.15 -0.04 2.03 2.23 1ab2A11 PRO 100 HD2 0.22 0.21 0.01 -0.04 3.68 4.09 1ab2A11 PRO 100 HD3 0.37 0.04 -1.00 -0.04 3.65 3.02 1ab2A11 ALA 101 H 0.07 0.00 -0.94 -0.55 8.40 6.99 1ab2A11 ALA 101 HA -0.24 0.08 0.39 -0.75 4.34 3.82 1ab2A11 ALA 101 HB3 -0.05 0.03 0.02 -0.04 1.41 1.36 1ab2A11 PRO 102 HA -0.16 -0.14 0.55 -0.51 4.44 4.17 1ab2A11 PRO 102 HB2 -0.08 0.18 0.03 -0.04 2.28 2.37 1ab2A11 PRO 102 HB3 -0.06 0.06 0.02 -0.04 2.02 2.00 1ab2A11 PRO 102 HG2 -0.09 0.04 0.08 -0.04 2.03 2.03 1ab2A11 PRO 102 HG3 -0.10 -0.00 0.07 -0.04 2.03 1.95 1ab2A11 PRO 102 HD2 -0.13 0.10 0.19 -0.04 3.68 3.80 1ab2A11 PRO 102 HD3 -0.29 0.08 0.21 -0.04 3.65 3.61 1ab2A11 LYS 103 H -0.10 0.21 -0.14 -0.55 8.42 7.84 1ab2A11 LYS 103 HA -0.06 0.07 0.42 -0.75 4.32 4.00 1ab2A11 LYS 103 HB2 -0.07 -0.04 0.10 -0.04 1.87 1.82 1ab2A11 LYS 103 HB3 -0.01 -0.00 0.07 -0.04 1.79 1.81 1ab2A11 LYS 103 HG2 -0.18 -0.02 -0.39 -0.04 1.46 0.83 1ab2A11 LYS 103 HG3 -0.22 0.07 -0.21 -0.04 1.46 1.06 1ab2A11 LYS 103 HD2 -0.50 -0.03 -0.10 -0.04 1.69 1.01 1ab2A11 LYS 103 HD3 -1.57 -0.04 -0.07 -0.04 1.68 -0.05 1ab2A11 LYS 103 HE2 -0.05 -0.08 -0.11 -0.04 2.99 2.71 1ab2A11 LYS 103 HE3 -0.17 -0.00 -0.22 -0.04 2.99 2.55 1ab2A11 ARG 104 H -0.06 0.11 0.09 -0.55 8.46 8.04 1ab2A11 ARG 104 HA -0.05 0.07 0.47 -0.75 4.34 4.07 1ab2A11 ARG 104 HB2 -0.01 -0.03 -0.07 -0.04 1.90 1.75 1ab2A11 ARG 104 HB3 -0.04 0.01 0.05 -0.04 1.80 1.78 1ab2A11 ARG 104 HG2 -0.05 -0.01 0.12 -0.04 1.67 1.69 1ab2A11 ARG 104 HG3 -0.05 0.02 0.17 -0.04 1.67 1.78 1ab2A11 ARG 104 HD2 -0.04 -0.01 0.01 -0.04 3.22 3.13 1ab2A11 ARG 104 HD3 -0.06 -0.00 0.02 -0.04 3.22 3.14 1ab2A11 GLY 105 H -0.05 0.18 0.16 -0.55 8.43 8.17 1ab2A11 GLY 105 HA2 -0.07 0.08 0.30 -0.51 4.01 3.80 1ab2A11 GLY 105 HA3 -0.05 -0.03 0.40 -0.51 4.01 3.82 1ab2A11 ILE 106 H -0.02 0.15 0.04 -0.55 8.25 7.87 1ab2A11 ILE 106 HA 0.01 0.23 0.89 -0.75 4.18 4.56 1ab2A11 ILE 106 HB -0.04 0.04 -0.11 -0.04 1.89 1.74 1ab2A11 ILE 106 HG12 -0.06 0.05 -0.00 -0.04 1.49 1.44 1ab2A11 ILE 106 HG13 -0.06 -0.01 -0.05 -0.04 1.21 1.04 1ab2A11 ILE 106 HG23 -0.04 -0.01 0.10 -0.04 0.93 0.94 1ab2A11 ILE 106 HD13 -0.17 -0.02 -0.47 -0.04 0.88 0.19 1ab2A11 HIS 107 H 0.17 0.24 -0.04 -0.55 8.41 8.24 1ab2A11 HIS 107 HA -0.03 0.02 0.42 -0.75 4.63 4.29 1ab2A11 HIS 107 HB2 -0.02 0.01 0.02 -0.04 3.26 3.22 1ab2A11 HIS 107 HB3 -0.03 0.01 0.04 -0.04 3.20 3.19 1ab2A11 HIS 107 HD2 -0.02 0.03 0.06 -0.04 6.97 6.99 1ab2A11 HIS 107 HE1 -0.01 0.00 0.02 -0.04 7.75 7.72 1ab2A11 ARG 108 H -0.04 0.35 0.33 -0.55 8.46 8.55 1ab2A11 ARG 108 HA -0.16 0.13 0.59 -0.75 4.34 4.14 1ab2A11 ARG 108 HB2 -0.05 0.07 0.18 -0.04 1.90 2.06 1ab2A11 ARG 108 HB3 -0.05 0.01 -0.02 -0.04 1.80 1.70 1ab2A11 ARG 108 HG2 -0.10 0.01 -0.01 -0.04 1.67 1.53 1ab2A11 ARG 108 HG3 -0.07 -0.00 -0.02 -0.04 1.67 1.54 1ab2A11 ARG 108 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.10 1ab2A11 ARG 108 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1ab2A11 ASP 109 H -0.02 0.25 0.04 -0.55 8.40 8.12 1ab2A11 ASP 109 HA 0.00 0.14 0.14 -0.75 4.63 4.16 1ab2A11 ASP 109 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 1ab2A11 ASP 109 HB3 -0.02 0.27 -0.18 -0.04 2.70 2.73