============================================================================= 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 -2.589 13.335 -5.160 -99.200 -91.000 TRP 11 1.040 -5.264 11.814 -9.099 -99.200 -91.000 TRP6 11 1.020 -3.082 10.947 -9.085 -99.200 -91.000 TYR 12 0.840 -0.515 6.320 -6.858 -99.200 -91.000 HIS 13 0.900 -8.069 4.770 -7.335 -99.200 -91.000 TYR 23 0.840 -19.340 -2.564 -14.522 -99.200 -91.000 PHE 33 1.000 -7.516 13.403 -12.462 -99.200 -91.000 TYR 51 0.840 -13.034 15.032 -23.961 -99.200 -91.000 TYR 56 0.840 -10.711 10.211 -25.075 -99.200 -91.000 HIS 57 0.900 -9.023 2.752 -20.134 -99.200 -91.000 TYR 58 0.840 -2.730 8.795 -24.825 -99.200 -91.000 TYR 69 0.840 8.626 9.012 -20.739 -99.200 -91.000 PHE 76 1.000 4.965 15.587 -14.862 -99.200 -91.000 HIS 84 0.900 -0.603 19.464 -8.567 -99.200 -91.000 HIS 85 0.900 3.451 19.935 -17.446 -99.200 -91.000 HIS 86 0.900 0.841 15.477 -18.366 -99.200 -91.000 HIS 98 0.900 -11.944 16.919 -16.958 -99.200 -91.000 TYR 99 0.840 -15.604 12.955 -11.919 -99.200 -91.000 HIS 107 0.900 -18.267 0.829 5.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab2A10 GLY 1 HA2 -0.00 -0.09 0.16 -0.51 4.01 3.56 1ab2A10 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.66 1ab2A10 SER 2 H -0.00 0.17 -0.05 -0.55 8.46 8.03 1ab2A10 SER 2 HA 0.00 -0.03 0.42 -0.75 4.49 4.13 1ab2A10 SER 2 HB2 0.00 0.02 -0.30 -0.04 3.95 3.63 1ab2A10 SER 2 HB3 0.00 -0.04 0.18 -0.04 3.93 4.03 1ab2A10 GLY 3 H -0.00 0.06 0.07 -0.55 8.43 8.01 1ab2A10 GLY 3 HA2 -0.00 0.00 0.38 -0.51 4.01 3.88 1ab2A10 GLY 3 HA3 0.01 0.07 0.35 -0.51 4.01 3.92 1ab2A10 ASN 4 H -0.00 0.30 0.22 -0.55 8.53 8.49 1ab2A10 ASN 4 HA 0.00 0.11 0.36 -0.75 4.76 4.48 1ab2A10 ASN 4 HB2 -0.02 0.01 -0.53 -0.04 2.88 2.30 1ab2A10 ASN 4 HB3 -0.04 -0.08 -0.12 -0.04 2.79 2.51 1ab2A10 ASN 4 HD21 -0.00 0.72 0.31 -0.04 7.03 8.01 1ab2A10 ASN 4 HD22 -0.00 -0.06 0.09 -0.04 7.74 7.73 1ab2A10 SER 5 H -0.03 0.14 0.17 -0.55 8.46 8.19 1ab2A10 SER 5 HA -0.09 0.03 0.54 -0.75 4.49 4.22 1ab2A10 SER 5 HB2 0.08 -0.06 0.11 -0.04 3.95 4.04 1ab2A10 SER 5 HB3 -0.06 -0.00 0.25 -0.04 3.93 4.08 1ab2A10 LEU 6 H -0.12 0.00 0.07 -0.55 8.37 7.78 1ab2A10 LEU 6 HA -0.11 -0.01 0.35 -0.75 4.35 3.84 1ab2A10 LEU 6 HB2 -0.16 0.17 -0.56 -0.04 1.64 1.06 1ab2A10 LEU 6 HB3 -0.15 0.02 -0.01 -0.04 1.64 1.46 1ab2A10 LEU 6 HG -0.07 0.01 -0.09 -0.04 1.64 1.46 1ab2A10 LEU 6 HD13 -0.06 -0.03 0.04 -0.04 0.93 0.84 1ab2A10 LEU 6 HD23 -0.06 -0.00 -0.19 -0.04 0.89 0.60 1ab2A10 GLU 7 H -0.10 0.07 0.10 -0.55 8.60 8.12 1ab2A10 GLU 7 HA -0.11 0.21 0.63 -0.75 4.29 4.27 1ab2A10 GLU 7 HB2 -0.07 -0.09 0.21 -0.04 2.09 2.10 1ab2A10 GLU 7 HB3 -0.08 0.05 0.28 -0.04 1.99 2.20 1ab2A10 GLU 7 HG2 -0.07 0.01 0.03 -0.04 2.34 2.27 1ab2A10 GLU 7 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 1ab2A10 LYS 8 H -0.41 0.66 -0.04 -0.55 8.42 8.08 1ab2A10 LYS 8 HA -0.14 -0.01 0.35 -0.75 4.32 3.77 1ab2A10 LYS 8 HB2 -0.66 0.28 0.17 -0.04 1.87 1.62 1ab2A10 LYS 8 HB3 -0.22 -0.38 0.30 -0.04 1.79 1.45 1ab2A10 LYS 8 HG2 -0.07 0.04 0.06 -0.04 1.46 1.45 1ab2A10 LYS 8 HG3 -0.10 0.04 0.08 -0.04 1.46 1.45 1ab2A10 LYS 8 HD2 -0.39 -0.15 0.11 -0.04 1.69 1.22 1ab2A10 LYS 8 HD3 -0.20 0.03 0.02 -0.04 1.68 1.49 1ab2A10 LYS 8 HE2 0.05 0.12 0.07 -0.04 2.99 3.19 1ab2A10 LYS 8 HE3 -0.07 -0.24 0.06 -0.04 2.99 2.70 1ab2A10 HIS 9 H -0.38 -0.04 0.17 -0.55 8.41 7.61 1ab2A10 HIS 9 HA -0.38 0.19 0.48 -0.75 4.63 4.17 1ab2A10 HIS 9 HB2 -2.55 -0.06 0.12 -0.04 3.26 0.73 1ab2A10 HIS 9 HB3 -1.59 -0.03 0.16 -0.04 3.20 1.70 1ab2A10 HIS 9 HD2 0.74 0.03 -0.00 -0.04 6.97 7.70 1ab2A10 HIS 9 HE1 -0.05 0.04 -0.01 -0.04 7.75 7.68 1ab2A10 SER 10 H -0.32 0.15 0.14 -0.55 8.46 7.89 1ab2A10 SER 10 HA -0.10 0.16 0.44 -0.75 4.49 4.25 1ab2A10 SER 10 HB2 -0.05 -0.10 0.14 -0.04 3.95 3.90 1ab2A10 SER 10 HB3 0.05 0.17 0.04 -0.04 3.93 4.14 1ab2A10 TRP 11 H -0.66 -0.22 -0.62 -0.55 7.97 5.92 1ab2A10 TRP 11 HA 0.12 0.41 0.84 -0.75 4.62 5.24 1ab2A10 TRP 11 HB2 -0.44 -0.22 0.15 -0.04 3.23 2.67 1ab2A10 TRP 11 HB3 -0.65 0.18 0.01 -0.04 3.23 2.74 1ab2A10 TRP 11 HD1 0.04 0.09 -0.06 -0.04 7.22 7.25 1ab2A10 TRP 11 HE1 0.49 0.04 -0.04 -0.04 10.20 10.66 1ab2A10 TRP 11 HE3 -0.12 0.02 -0.66 -0.04 7.59 6.79 1ab2A10 TRP 11 HZ2 -0.05 -0.04 -0.07 -0.04 7.44 7.25 1ab2A10 TRP 11 HZ3 -0.50 -0.00 -0.10 -0.04 7.13 6.49 1ab2A10 TRP 11 HH2 -0.29 -0.27 -0.46 -0.04 7.19 6.13 1ab2A10 TYR 12 H -0.22 0.17 -0.39 -0.55 8.29 7.30 1ab2A10 TYR 12 HA 0.01 0.17 0.91 -0.75 4.56 4.90 1ab2A10 TYR 12 HB2 -1.15 -0.12 -0.00 -0.04 3.06 1.74 1ab2A10 TYR 12 HB3 -0.50 -0.10 0.25 -0.04 2.98 2.59 1ab2A10 TYR 12 HD2 -0.16 -0.07 -0.02 -0.04 7.15 6.86 1ab2A10 TYR 12 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.75 1ab2A10 HIS 13 H -0.15 0.17 0.00 -0.55 8.41 7.89 1ab2A10 HIS 13 HA -0.07 0.22 0.89 -0.75 4.63 4.91 1ab2A10 HIS 13 HB2 0.03 -0.01 -0.06 -0.04 3.26 3.18 1ab2A10 HIS 13 HB3 -0.01 -0.01 -0.06 -0.04 3.20 3.08 1ab2A10 HIS 13 HD2 0.05 -0.05 -0.12 -0.04 6.97 6.81 1ab2A10 HIS 13 HE1 0.06 0.13 -0.22 -0.04 7.75 7.68 1ab2A10 GLY 14 H 0.02 0.25 0.12 -0.55 8.43 8.27 1ab2A10 GLY 14 HA2 0.09 0.01 0.35 -0.51 4.01 3.95 1ab2A10 GLY 14 HA3 0.05 0.11 0.42 -0.51 4.01 4.09 1ab2A10 PRO 15 HA 0.02 0.15 0.71 -0.51 4.44 4.82 1ab2A10 PRO 15 HB2 0.01 -0.08 0.00 -0.04 2.28 2.18 1ab2A10 PRO 15 HB3 0.02 0.45 0.11 -0.04 2.02 2.56 1ab2A10 PRO 15 HG2 0.02 -0.02 0.14 -0.04 2.03 2.13 1ab2A10 PRO 15 HG3 0.02 0.09 0.14 -0.04 2.03 2.25 1ab2A10 PRO 15 HD2 0.03 0.08 0.20 -0.04 3.68 3.96 1ab2A10 PRO 15 HD3 0.04 0.07 0.25 -0.04 3.65 3.97 1ab2A10 VAL 16 H 0.01 0.31 0.29 -0.55 8.24 8.30 1ab2A10 VAL 16 HA 0.03 0.10 0.76 -0.75 4.13 4.26 1ab2A10 VAL 16 HB 0.07 0.06 -0.22 -0.04 2.12 1.98 1ab2A10 VAL 16 HG13 0.01 -0.01 0.00 -0.04 0.97 0.93 1ab2A10 VAL 16 HG23 0.07 0.04 -0.11 -0.04 0.95 0.91 1ab2A10 SER 17 H 0.01 0.15 0.11 -0.55 8.46 8.17 1ab2A10 SER 17 HA -0.04 0.17 0.54 -0.75 4.49 4.40 1ab2A10 SER 17 HB2 -0.02 0.11 0.11 -0.04 3.95 4.11 1ab2A10 SER 17 HB3 -0.02 -0.11 0.05 -0.04 3.93 3.81 1ab2A10 ARG 18 H -0.13 0.22 0.16 -0.55 8.46 8.15 1ab2A10 ARG 18 HA -0.15 0.15 0.32 -0.75 4.34 3.91 1ab2A10 ARG 18 HB2 -1.62 0.07 0.05 -0.04 1.90 0.36 1ab2A10 ARG 18 HB3 -0.40 0.04 0.13 -0.04 1.80 1.53 1ab2A10 ARG 18 HG2 -0.10 -0.09 -0.13 -0.04 1.67 1.30 1ab2A10 ARG 18 HG3 -0.04 -0.02 -0.42 -0.04 1.67 1.16 1ab2A10 ARG 18 HD2 -0.00 0.05 -0.05 -0.04 3.22 3.18 1ab2A10 ARG 18 HD3 -0.26 0.02 -0.01 -0.04 3.22 2.93 1ab2A10 ASN 19 H -0.04 0.08 -0.26 -0.55 8.53 7.76 1ab2A10 ASN 19 HA 0.04 0.10 0.30 -0.75 4.76 4.44 1ab2A10 ASN 19 HB2 -0.03 -0.07 0.04 -0.04 2.88 2.79 1ab2A10 ASN 19 HB3 -0.04 0.08 -0.12 -0.04 2.79 2.67 1ab2A10 ASN 19 HD21 -0.03 -0.11 0.03 -0.04 7.03 6.88 1ab2A10 ASN 19 HD22 -0.01 0.07 0.01 -0.04 7.74 7.76 1ab2A10 ALA 20 H 0.03 0.26 -0.40 -0.55 8.40 7.73 1ab2A10 ALA 20 HA 0.14 0.04 0.48 -0.75 4.34 4.25 1ab2A10 ALA 20 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 1ab2A10 ALA 21 H 0.12 0.14 -0.38 -0.55 8.40 7.73 1ab2A10 ALA 21 HA 0.16 0.08 0.27 -0.75 4.34 4.09 1ab2A10 ALA 21 HB3 0.37 -0.02 0.05 -0.04 1.41 1.77 1ab2A10 GLU 22 H 0.21 0.41 -0.07 -0.55 8.60 8.61 1ab2A10 GLU 22 HA 0.10 0.09 0.36 -0.75 4.29 4.08 1ab2A10 GLU 22 HB2 0.11 0.03 -0.08 -0.04 2.09 2.12 1ab2A10 GLU 22 HB3 0.09 -0.02 0.02 -0.04 1.99 2.04 1ab2A10 GLU 22 HG2 0.31 -0.03 0.01 -0.04 2.34 2.59 1ab2A10 GLU 22 HG3 0.16 0.08 0.08 -0.04 2.34 2.61 1ab2A10 TYR 23 H 0.23 0.42 -0.16 -0.55 8.29 8.24 1ab2A10 TYR 23 HA 0.04 0.04 0.40 -0.75 4.56 4.28 1ab2A10 TYR 23 HB2 0.04 0.09 0.17 -0.04 3.06 3.31 1ab2A10 TYR 23 HB3 0.04 -0.14 0.26 -0.04 2.98 3.10 1ab2A10 TYR 23 HD2 0.03 0.00 -0.06 -0.04 7.15 7.09 1ab2A10 TYR 23 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.78 1ab2A10 LEU 24 H 0.29 0.54 0.06 -0.55 8.37 8.72 1ab2A10 LEU 24 HA 0.08 -0.06 0.32 -0.75 4.35 3.93 1ab2A10 LEU 24 HB2 0.20 -0.12 0.15 -0.04 1.64 1.83 1ab2A10 LEU 24 HB3 0.14 0.07 -0.04 -0.04 1.64 1.77 1ab2A10 LEU 24 HG 0.12 -0.06 0.04 -0.04 1.64 1.70 1ab2A10 LEU 24 HD13 0.11 -0.03 -0.04 -0.04 0.93 0.92 1ab2A10 LEU 24 HD23 0.09 0.02 -0.08 -0.04 0.89 0.88 1ab2A10 LEU 25 H 0.09 0.04 -1.28 -0.55 8.37 6.68 1ab2A10 LEU 25 HA 0.09 -0.08 0.30 -0.75 4.35 3.90 1ab2A10 LEU 25 HB2 0.08 0.03 0.26 -0.04 1.64 1.97 1ab2A10 LEU 25 HB3 0.05 0.08 0.07 -0.04 1.64 1.81 1ab2A10 LEU 25 HG 0.09 0.06 0.03 -0.04 1.64 1.78 1ab2A10 LEU 25 HD13 0.08 -0.06 -0.03 -0.04 0.93 0.87 1ab2A10 LEU 25 HD23 0.07 -0.05 -0.07 -0.04 0.89 0.80 1ab2A10 SER 26 H -0.05 0.50 -0.23 -0.55 8.46 8.14 1ab2A10 SER 26 HA -0.07 -0.07 0.29 -0.75 4.49 3.89 1ab2A10 SER 26 HB2 -0.04 -0.14 0.15 -0.04 3.95 3.88 1ab2A10 SER 26 HB3 -0.06 0.04 -0.03 -0.04 3.93 3.84 1ab2A10 SER 27 H 0.01 0.00 0.19 -0.55 8.46 8.11 1ab2A10 SER 27 HA 0.01 -0.08 0.35 -0.75 4.49 4.01 1ab2A10 SER 27 HB2 0.03 0.07 0.09 -0.04 3.95 4.10 1ab2A10 SER 27 HB3 -0.00 -0.05 0.00 -0.04 3.93 3.84 1ab2A10 GLY 28 H 0.01 0.06 0.14 -0.55 8.43 8.09 1ab2A10 GLY 28 HA2 0.07 0.22 0.95 -0.51 4.01 4.74 1ab2A10 GLY 28 HA3 0.03 -0.04 0.42 -0.51 4.01 3.91 1ab2A10 ILE 29 H 0.13 0.22 0.02 -0.55 8.25 8.07 1ab2A10 ILE 29 HA -0.02 0.16 0.63 -0.75 4.18 4.20 1ab2A10 ILE 29 HB 0.24 -0.02 0.08 -0.04 1.89 2.14 1ab2A10 ILE 29 HG12 0.02 -0.07 -0.20 -0.04 1.49 1.19 1ab2A10 ILE 29 HG13 0.37 0.10 -0.02 -0.04 1.21 1.61 1ab2A10 ILE 29 HG23 -0.18 0.00 0.10 -0.04 0.93 0.81 1ab2A10 ILE 29 HD13 -0.76 0.01 -0.01 -0.04 0.88 0.08 1ab2A10 ASN 30 H -0.02 0.16 0.14 -0.55 8.53 8.26 1ab2A10 ASN 30 HA -0.10 0.11 0.39 -0.75 4.76 4.41 1ab2A10 ASN 30 HB2 -0.19 0.01 0.14 -0.04 2.88 2.80 1ab2A10 ASN 30 HB3 -0.09 -0.01 0.12 -0.04 2.79 2.76 1ab2A10 ASN 30 HD21 -0.45 0.01 -0.14 -0.04 7.03 6.40 1ab2A10 ASN 30 HD22 -0.09 -0.02 -0.08 -0.04 7.74 7.52 1ab2A10 GLY 31 H 0.15 -0.07 -0.72 -0.55 8.43 7.25 1ab2A10 GLY 31 HA2 0.22 0.09 -0.06 -0.51 4.01 3.74 1ab2A10 GLY 31 HA3 0.08 0.19 0.64 -0.51 4.01 4.42 1ab2A10 SER 32 H 0.23 0.16 0.27 -0.55 8.46 8.57 1ab2A10 SER 32 HA -0.07 0.02 0.81 -0.75 4.49 4.50 1ab2A10 SER 32 HB2 0.08 -0.05 -0.16 -0.04 3.95 3.77 1ab2A10 SER 32 HB3 -0.07 0.03 0.11 -0.04 3.93 3.97 1ab2A10 PHE 33 H 0.48 0.05 0.14 -0.55 8.34 8.45 1ab2A10 PHE 33 HA -0.08 0.41 1.11 -0.75 4.62 5.30 1ab2A10 PHE 33 HB2 -0.21 -0.01 -0.11 -0.04 3.15 2.77 1ab2A10 PHE 33 HB3 -0.21 0.02 -0.05 -0.04 3.06 2.78 1ab2A10 PHE 33 HD2 -0.31 -0.05 -0.09 -0.04 7.28 6.79 1ab2A10 PHE 33 HE2 -0.54 0.01 -0.17 -0.04 7.38 6.65 1ab2A10 PHE 33 HZ 0.30 0.01 -0.09 -0.04 7.32 7.50 1ab2A10 LEU 34 H -0.06 0.33 0.20 -0.55 8.37 8.30 1ab2A10 LEU 34 HA -0.22 0.03 0.73 -0.75 4.35 4.13 1ab2A10 LEU 34 HB2 0.01 0.04 -0.03 -0.04 1.64 1.62 1ab2A10 LEU 34 HB3 0.00 0.13 0.09 -0.04 1.64 1.82 1ab2A10 LEU 34 HG -0.00 0.18 0.09 -0.04 1.64 1.86 1ab2A10 LEU 34 HD13 0.09 -0.00 -0.10 -0.04 0.93 0.87 1ab2A10 LEU 34 HD23 -0.06 0.11 -0.44 -0.04 0.89 0.45 1ab2A10 VAL 35 H 0.03 0.25 0.19 -0.55 8.24 8.17 1ab2A10 VAL 35 HA -0.08 0.14 0.77 -0.75 4.13 4.21 1ab2A10 VAL 35 HB 0.18 0.06 0.12 -0.04 2.12 2.44 1ab2A10 VAL 35 HG13 -0.12 0.01 -0.05 -0.04 0.97 0.77 1ab2A10 VAL 35 HG23 -0.48 -0.03 -0.02 -0.04 0.95 0.39 1ab2A10 ARG 36 H -0.02 0.71 0.24 -0.55 8.46 8.84 1ab2A10 ARG 36 HA -0.02 0.26 1.06 -0.75 4.34 4.89 1ab2A10 ARG 36 HB2 0.04 -0.10 -0.14 -0.04 1.90 1.67 1ab2A10 ARG 36 HB3 -0.00 -0.01 -0.11 -0.04 1.80 1.64 1ab2A10 ARG 36 HG2 0.00 0.26 0.04 -0.04 1.67 1.93 1ab2A10 ARG 36 HG3 0.01 0.12 -0.14 -0.04 1.67 1.62 1ab2A10 ARG 36 HD2 0.15 0.03 -0.20 -0.04 3.22 3.16 1ab2A10 ARG 36 HD3 0.00 -0.12 -0.18 -0.04 3.22 2.88 1ab2A10 GLU 37 H 0.01 0.30 0.20 -0.55 8.60 8.56 1ab2A10 GLU 37 HA -0.00 0.14 0.98 -0.75 4.29 4.66 1ab2A10 GLU 37 HB2 0.03 0.06 0.08 -0.04 2.09 2.21 1ab2A10 GLU 37 HB3 0.05 -0.08 -0.03 -0.04 1.99 1.89 1ab2A10 GLU 37 HG2 0.07 -0.13 -0.56 -0.04 2.34 1.68 1ab2A10 GLU 37 HG3 0.03 0.05 -0.15 -0.04 2.34 2.22 1ab2A10 SER 38 H 0.00 0.34 0.06 -0.55 8.46 8.31 1ab2A10 SER 38 HA -0.01 0.11 0.39 -0.75 4.49 4.23 1ab2A10 SER 38 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.94 1ab2A10 SER 38 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 1ab2A10 GLU 39 H -0.00 0.06 0.05 -0.55 8.60 8.15 1ab2A10 GLU 39 HA 0.01 0.19 0.62 -0.75 4.29 4.36 1ab2A10 GLU 39 HB2 -0.00 -0.00 0.07 -0.04 2.09 2.12 1ab2A10 GLU 39 HB3 0.00 -0.13 0.16 -0.04 1.99 1.98 1ab2A10 GLU 39 HG2 -0.00 -0.00 -0.00 -0.04 2.34 2.29 1ab2A10 GLU 39 HG3 0.00 0.03 -0.07 -0.04 2.34 2.26 1ab2A10 SER 40 H 0.00 0.09 -0.05 -0.55 8.46 7.96 1ab2A10 SER 40 HA 0.01 0.16 0.56 -0.75 4.49 4.46 1ab2A10 SER 40 HB2 0.01 0.08 -0.22 -0.04 3.95 3.77 1ab2A10 SER 40 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 1ab2A10 SER 41 H 0.01 0.18 0.02 -0.55 8.46 8.11 1ab2A10 SER 41 HA 0.01 0.30 0.92 -0.75 4.49 4.96 1ab2A10 SER 41 HB2 0.00 -0.17 -0.10 -0.04 3.95 3.63 1ab2A10 SER 41 HB3 0.00 0.08 -0.27 -0.04 3.93 3.70 1ab2A10 PRO 42 HA 0.01 0.05 0.51 -0.51 4.44 4.50 1ab2A10 PRO 42 HB2 0.01 0.07 0.12 -0.04 2.28 2.44 1ab2A10 PRO 42 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1ab2A10 PRO 42 HG2 0.01 0.06 0.12 -0.04 2.03 2.18 1ab2A10 PRO 42 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1ab2A10 PRO 42 HD2 0.01 0.11 0.11 -0.04 3.68 3.86 1ab2A10 PRO 42 HD3 0.01 0.15 0.19 -0.04 3.65 3.95 1ab2A10 GLY 43 H 0.01 0.22 0.18 -0.55 8.43 8.30 1ab2A10 GLY 43 HA2 -0.00 -0.03 0.27 -0.51 4.01 3.74 1ab2A10 GLY 43 HA3 0.00 0.11 0.56 -0.51 4.01 4.17 1ab2A10 GLN 44 H -0.00 0.16 -0.07 -0.55 8.47 8.01 1ab2A10 GLN 44 HA -0.02 0.34 0.84 -0.75 4.36 4.78 1ab2A10 GLN 44 HB2 -0.01 -0.13 0.02 -0.04 2.15 1.99 1ab2A10 GLN 44 HB3 -0.01 0.14 -0.11 -0.04 2.02 2.00 1ab2A10 GLN 44 HG2 0.00 -0.18 -0.05 -0.04 2.40 2.12 1ab2A10 GLN 44 HG3 0.00 0.05 -0.54 -0.04 2.39 1.86 1ab2A10 GLN 44 HE21 0.02 0.09 0.01 -0.04 6.97 7.05 1ab2A10 GLN 44 HE22 0.01 -0.22 0.00 -0.04 7.69 7.44 1ab2A10 ARG 45 H -0.04 0.40 -0.21 -0.55 8.46 8.06 1ab2A10 ARG 45 HA -0.02 0.21 1.01 -0.75 4.34 4.78 1ab2A10 ARG 45 HB2 -0.05 -0.06 -0.24 -0.04 1.90 1.51 1ab2A10 ARG 45 HB3 -0.06 0.01 -0.16 -0.04 1.80 1.55 1ab2A10 ARG 45 HG2 -0.08 -0.04 -0.11 -0.04 1.67 1.39 1ab2A10 ARG 45 HG3 -0.07 0.03 -0.02 -0.04 1.67 1.56 1ab2A10 ARG 45 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.16 1ab2A10 ARG 45 HD3 -0.02 -0.07 -0.68 -0.04 3.22 2.41 1ab2A10 SER 46 H -0.03 0.38 0.34 -0.55 8.46 8.62 1ab2A10 SER 46 HA 0.02 0.08 1.04 -0.75 4.49 4.88 1ab2A10 SER 46 HB2 -0.00 0.13 -0.13 -0.04 3.95 3.90 1ab2A10 SER 46 HB3 0.04 -0.06 -0.08 -0.04 3.93 3.79 1ab2A10 ILE 47 H 0.09 0.30 0.13 -0.55 8.25 8.22 1ab2A10 ILE 47 HA -0.01 0.16 0.93 -0.75 4.18 4.50 1ab2A10 ILE 47 HB -0.01 0.09 0.00 -0.04 1.89 1.93 1ab2A10 ILE 47 HG12 -0.11 0.02 -0.12 -0.04 1.49 1.23 1ab2A10 ILE 47 HG13 -0.11 -0.02 -0.12 -0.04 1.21 0.92 1ab2A10 ILE 47 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.73 1ab2A10 ILE 47 HD13 -0.12 0.00 -0.22 -0.04 0.88 0.51 1ab2A10 SER 48 H 0.02 0.88 0.26 -0.55 8.46 9.08 1ab2A10 SER 48 HA -0.03 0.45 1.19 -0.75 4.49 5.34 1ab2A10 SER 48 HB2 -0.00 0.04 -0.02 -0.04 3.95 3.93 1ab2A10 SER 48 HB3 0.20 -0.09 -0.03 -0.04 3.93 3.96 1ab2A10 LEU 49 H 0.02 0.51 0.27 -0.55 8.37 8.62 1ab2A10 LEU 49 HA 0.06 0.28 1.05 -0.75 4.35 4.98 1ab2A10 LEU 49 HB2 -0.06 0.11 -0.10 -0.04 1.64 1.55 1ab2A10 LEU 49 HB3 -0.02 -0.06 -0.15 -0.04 1.64 1.37 1ab2A10 LEU 49 HG 0.04 0.12 0.17 -0.04 1.64 1.93 1ab2A10 LEU 49 HD13 -0.40 -0.03 -0.04 -0.04 0.93 0.41 1ab2A10 LEU 49 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.64 1ab2A10 ARG 50 H 0.12 0.51 0.35 -0.55 8.46 8.89 1ab2A10 ARG 50 HA 0.18 0.21 0.87 -0.75 4.34 4.85 1ab2A10 ARG 50 HB2 0.11 0.16 0.22 -0.04 1.90 2.35 1ab2A10 ARG 50 HB3 0.19 -0.23 0.12 -0.04 1.80 1.83 1ab2A10 ARG 50 HG2 0.14 0.07 0.17 -0.04 1.67 2.01 1ab2A10 ARG 50 HG3 0.12 0.12 0.07 -0.04 1.67 1.94 1ab2A10 ARG 50 HD2 0.16 -0.16 0.02 -0.04 3.22 3.19 1ab2A10 ARG 50 HD3 0.16 0.16 0.03 -0.04 3.22 3.53 1ab2A10 TYR 51 H 0.28 0.43 0.27 -0.55 8.29 8.72 1ab2A10 TYR 51 HA 0.05 0.25 0.63 -0.75 4.56 4.74 1ab2A10 TYR 51 HB2 0.19 0.02 -0.25 -0.04 3.06 2.98 1ab2A10 TYR 51 HB3 0.24 -0.02 0.01 -0.04 2.98 3.18 1ab2A10 TYR 51 HD2 0.07 0.12 0.10 -0.04 7.15 7.40 1ab2A10 TYR 51 HE2 -0.01 0.01 0.03 -0.04 6.85 6.84 1ab2A10 GLU 52 H -0.11 0.15 0.06 -0.55 8.60 8.16 1ab2A10 GLU 52 HA -0.04 0.15 0.47 -0.75 4.29 4.11 1ab2A10 GLU 52 HB2 -0.05 -0.03 0.18 -0.04 2.09 2.14 1ab2A10 GLU 52 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 1ab2A10 GLU 52 HG2 -0.31 0.00 0.03 -0.04 2.34 2.03 1ab2A10 GLU 52 HG3 -0.15 -0.01 0.04 -0.04 2.34 2.19 1ab2A10 GLY 53 H 0.06 0.50 0.35 -0.55 8.43 8.79 1ab2A10 GLY 53 HA2 0.05 0.06 0.32 -0.51 4.01 3.93 1ab2A10 GLY 53 HA3 0.04 0.03 0.41 -0.51 4.01 3.98 1ab2A10 ARG 54 H 0.15 0.18 -0.27 -0.55 8.46 7.97 1ab2A10 ARG 54 HA 0.02 0.17 0.64 -0.75 4.34 4.42 1ab2A10 ARG 54 HB2 0.32 -0.10 -0.29 -0.04 1.90 1.78 1ab2A10 ARG 54 HB3 -0.11 -0.01 -0.17 -0.04 1.80 1.46 1ab2A10 ARG 54 HG2 0.02 0.32 0.07 -0.04 1.67 2.04 1ab2A10 ARG 54 HG3 0.09 0.06 -0.21 -0.04 1.67 1.56 1ab2A10 ARG 54 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1ab2A10 ARG 54 HD3 -0.27 -0.05 -0.06 -0.04 3.22 2.80 1ab2A10 VAL 55 H -0.07 0.22 0.08 -0.55 8.24 7.92 1ab2A10 VAL 55 HA 0.08 0.24 0.97 -0.75 4.13 4.66 1ab2A10 VAL 55 HB 0.01 0.02 -0.09 -0.04 2.12 2.01 1ab2A10 VAL 55 HG13 -0.07 -0.03 -0.05 -0.04 0.97 0.79 1ab2A10 VAL 55 HG23 -0.09 0.01 -0.23 -0.04 0.95 0.61 1ab2A10 TYR 56 H 0.25 0.69 0.20 -0.55 8.29 8.89 1ab2A10 TYR 56 HA -0.11 0.12 0.84 -0.75 4.56 4.66 1ab2A10 TYR 56 HB2 -0.07 0.06 0.27 -0.04 3.06 3.27 1ab2A10 TYR 56 HB3 -0.03 -0.03 0.02 -0.04 2.98 2.90 1ab2A10 TYR 56 HD2 -0.05 0.09 -0.08 -0.04 7.15 7.07 1ab2A10 TYR 56 HE2 0.02 -0.02 -0.13 -0.04 6.85 6.69 1ab2A10 HIS 57 H -0.03 0.23 0.16 -0.55 8.41 8.23 1ab2A10 HIS 57 HA 0.05 0.32 1.06 -0.75 4.63 5.30 1ab2A10 HIS 57 HB2 -0.04 0.02 0.15 -0.04 3.26 3.36 1ab2A10 HIS 57 HB3 -0.02 -0.03 0.00 -0.04 3.20 3.11 1ab2A10 HIS 57 HD2 0.02 0.02 -0.16 -0.04 6.97 6.81 1ab2A10 HIS 57 HE1 0.03 0.02 -0.06 -0.04 7.75 7.70 1ab2A10 TYR 58 H 0.20 0.68 0.26 -0.55 8.29 8.88 1ab2A10 TYR 58 HA 0.03 0.21 0.98 -0.75 4.56 5.03 1ab2A10 TYR 58 HB2 -0.01 0.03 0.12 -0.04 3.06 3.17 1ab2A10 TYR 58 HB3 -0.03 -0.03 0.10 -0.04 2.98 2.98 1ab2A10 TYR 58 HD2 -0.01 -0.00 -0.06 -0.04 7.15 7.04 1ab2A10 TYR 58 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 1ab2A10 ARG 59 H 0.06 0.22 0.09 -0.55 8.46 8.28 1ab2A10 ARG 59 HA 0.04 -0.07 0.71 -0.75 4.34 4.26 1ab2A10 ARG 59 HB2 0.01 -0.05 0.21 -0.04 1.90 2.03 1ab2A10 ARG 59 HB3 0.01 0.13 0.19 -0.04 1.80 2.09 1ab2A10 ARG 59 HG2 -0.00 0.09 -0.07 -0.04 1.67 1.65 1ab2A10 ARG 59 HG3 -0.01 -0.10 -0.03 -0.04 1.67 1.49 1ab2A10 ARG 59 HD2 -0.01 0.09 0.01 -0.04 3.22 3.27 1ab2A10 ARG 59 HD3 -0.02 -0.08 -0.07 -0.04 3.22 3.02 1ab2A10 ILE 60 H 0.00 -0.01 0.20 -0.55 8.25 7.89 1ab2A10 ILE 60 HA -0.05 0.13 0.38 -0.75 4.18 3.88 1ab2A10 ILE 60 HB -0.07 -0.11 -0.08 -0.04 1.89 1.58 1ab2A10 ILE 60 HG12 -0.03 0.05 -0.10 -0.04 1.49 1.37 1ab2A10 ILE 60 HG13 -0.01 -0.02 -0.14 -0.04 1.21 1.00 1ab2A10 ILE 60 HG23 -0.11 0.04 -0.10 -0.04 0.93 0.72 1ab2A10 ILE 60 HD13 -0.07 -0.02 -0.23 -0.04 0.88 0.53 1ab2A10 ASN 61 H -0.21 0.25 0.13 -0.55 8.53 8.15 1ab2A10 ASN 61 HA -0.09 -0.02 0.23 -0.75 4.76 4.12 1ab2A10 ASN 61 HB2 -0.21 0.08 -0.04 -0.04 2.88 2.67 1ab2A10 ASN 61 HB3 -0.08 0.13 0.21 -0.04 2.79 3.01 1ab2A10 ASN 61 HD21 -0.99 0.05 -0.11 -0.04 7.03 5.93 1ab2A10 ASN 61 HD22 -0.32 0.06 -0.11 -0.04 7.74 7.33 1ab2A10 THR 62 H -0.05 0.28 0.15 -0.55 8.28 8.11 1ab2A10 THR 62 HA -0.01 0.17 1.00 -0.75 4.39 4.80 1ab2A10 THR 62 HB 0.01 0.01 -0.04 -0.04 4.32 4.26 1ab2A10 THR 62 HG23 0.04 0.01 -0.36 -0.04 1.22 0.87 1ab2A10 ALA 63 H 0.14 0.72 0.20 -0.55 8.40 8.92 1ab2A10 ALA 63 HA 0.28 0.17 0.45 -0.75 4.34 4.49 1ab2A10 ALA 63 HB3 0.09 -0.03 0.11 -0.04 1.41 1.54 1ab2A10 SER 64 H 0.06 -0.25 0.03 -0.55 8.46 7.75 1ab2A10 SER 64 HA 0.04 0.18 0.27 -0.75 4.49 4.23 1ab2A10 SER 64 HB2 0.02 0.02 0.01 -0.04 3.95 3.96 1ab2A10 SER 64 HB3 0.03 0.33 0.14 -0.04 3.93 4.40 1ab2A10 ASP 65 H 0.03 0.11 0.15 -0.55 8.40 8.14 1ab2A10 ASP 65 HA 0.02 0.19 0.45 -0.75 4.63 4.54 1ab2A10 ASP 65 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 1ab2A10 ASP 65 HB3 0.02 -0.07 0.00 -0.04 2.70 2.62 1ab2A10 GLY 66 H 0.04 -0.25 -0.10 -0.55 8.43 7.57 1ab2A10 GLY 66 HA2 0.03 0.07 0.17 -0.51 4.01 3.77 1ab2A10 GLY 66 HA3 0.03 0.23 0.67 -0.51 4.01 4.43 1ab2A10 LYS 67 H 0.05 -0.11 0.12 -0.55 8.42 7.92 1ab2A10 LYS 67 HA 0.07 0.15 0.66 -0.75 4.32 4.44 1ab2A10 LYS 67 HB2 0.06 -0.12 0.08 -0.04 1.87 1.84 1ab2A10 LYS 67 HB3 0.04 0.19 0.01 -0.04 1.79 1.99 1ab2A10 LYS 67 HG2 0.03 0.02 0.02 -0.04 1.46 1.50 1ab2A10 LYS 67 HG3 0.03 -0.17 0.10 -0.04 1.46 1.38 1ab2A10 LYS 67 HD2 -0.01 0.05 -0.12 -0.04 1.69 1.57 1ab2A10 LYS 67 HD3 0.01 0.03 -0.07 -0.04 1.68 1.61 1ab2A10 LYS 67 HE2 0.00 -0.10 0.01 -0.04 2.99 2.86 1ab2A10 LYS 67 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.93 1ab2A10 LEU 68 H 0.12 0.39 0.06 -0.55 8.37 8.39 1ab2A10 LEU 68 HA 0.04 0.21 0.95 -0.75 4.35 4.80 1ab2A10 LEU 68 HB2 0.08 -0.12 -0.16 -0.04 1.64 1.40 1ab2A10 LEU 68 HB3 0.04 -0.00 -0.15 -0.04 1.64 1.49 1ab2A10 LEU 68 HG 0.00 0.05 -0.21 -0.04 1.64 1.44 1ab2A10 LEU 68 HD13 0.03 0.07 -0.14 -0.04 0.93 0.84 1ab2A10 LEU 68 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.62 1ab2A10 TYR 69 H -0.07 0.56 0.18 -0.55 8.29 8.42 1ab2A10 TYR 69 HA 0.13 0.18 0.89 -0.75 4.56 5.01 1ab2A10 TYR 69 HB2 -0.05 -0.10 -0.25 -0.04 3.06 2.63 1ab2A10 TYR 69 HB3 -0.02 -0.08 -0.25 -0.04 2.98 2.59 1ab2A10 TYR 69 HD2 0.01 -0.22 -0.74 -0.04 7.15 6.16 1ab2A10 TYR 69 HE2 0.01 0.17 -0.21 -0.04 6.85 6.78 1ab2A10 VAL 70 H 0.33 0.19 0.04 -0.55 8.24 8.26 1ab2A10 VAL 70 HA -0.06 0.15 0.60 -0.75 4.13 4.07 1ab2A10 VAL 70 HB 0.22 -0.00 -0.03 -0.04 2.12 2.27 1ab2A10 VAL 70 HG13 -0.20 -0.00 -0.20 -0.04 0.97 0.52 1ab2A10 VAL 70 HG23 0.26 0.00 -0.14 -0.04 0.95 1.03 1ab2A10 SER 71 H 0.30 -0.12 -0.12 -0.55 8.46 7.98 1ab2A10 SER 71 HA 0.15 0.33 0.98 -0.75 4.49 5.19 1ab2A10 SER 71 HB2 0.09 0.28 0.16 -0.04 3.95 4.44 1ab2A10 SER 71 HB3 0.12 -0.27 0.26 -0.04 3.93 3.99 1ab2A10 SER 72 H 0.03 -0.14 0.08 -0.55 8.46 7.88 1ab2A10 SER 72 HA -0.53 0.09 0.26 -0.75 4.49 3.55 1ab2A10 SER 72 HB2 -0.21 -0.00 -0.02 -0.04 3.95 3.68 1ab2A10 SER 72 HB3 -0.25 0.29 0.24 -0.04 3.93 4.16 1ab2A10 GLU 73 H -0.06 0.18 0.14 -0.55 8.60 8.32 1ab2A10 GLU 73 HA -0.12 0.21 0.70 -0.75 4.29 4.33 1ab2A10 GLU 73 HB2 -0.05 0.00 0.11 -0.04 2.09 2.11 1ab2A10 GLU 73 HB3 -0.05 0.06 0.04 -0.04 1.99 1.99 1ab2A10 GLU 73 HG2 -0.07 0.01 0.13 -0.04 2.34 2.37 1ab2A10 GLU 73 HG3 -0.07 0.02 0.05 -0.04 2.34 2.29 1ab2A10 SER 74 H -0.11 -0.23 -0.27 -0.55 8.46 7.31 1ab2A10 SER 74 HA -0.49 0.32 0.95 -0.75 4.49 4.52 1ab2A10 SER 74 HB2 0.02 -0.09 0.18 -0.04 3.95 4.02 1ab2A10 SER 74 HB3 -0.62 0.08 0.13 -0.04 3.93 3.48 1ab2A10 ARG 75 H -0.35 0.22 -0.26 -0.55 8.46 7.51 1ab2A10 ARG 75 HA -0.14 0.03 0.50 -0.75 4.34 3.98 1ab2A10 ARG 75 HB2 -0.14 0.00 -0.16 -0.04 1.90 1.56 1ab2A10 ARG 75 HB3 -0.01 -0.04 -0.12 -0.04 1.80 1.60 1ab2A10 ARG 75 HG2 -0.19 -0.12 -0.17 -0.04 1.67 1.15 1ab2A10 ARG 75 HG3 -0.19 0.01 -0.03 -0.04 1.67 1.42 1ab2A10 ARG 75 HD2 -0.11 -0.09 -0.04 -0.04 3.22 2.94 1ab2A10 ARG 75 HD3 -0.26 -0.04 -0.03 -0.04 3.22 2.85 1ab2A10 PHE 76 H 0.09 0.49 0.09 -0.55 8.34 8.45 1ab2A10 PHE 76 HA -0.03 0.21 0.77 -0.75 4.62 4.82 1ab2A10 PHE 76 HB2 -0.02 0.07 -0.06 -0.04 3.15 3.10 1ab2A10 PHE 76 HB3 -0.02 -0.23 -0.01 -0.04 3.06 2.75 1ab2A10 PHE 76 HD2 -0.05 -0.01 -0.06 -0.04 7.28 7.13 1ab2A10 PHE 76 HE2 -0.22 -0.12 0.07 -0.04 7.38 7.07 1ab2A10 PHE 76 HZ -0.37 -0.07 0.05 -0.04 7.32 6.90 1ab2A10 ASN 77 H 0.17 0.04 0.19 -0.55 8.53 8.38 1ab2A10 ASN 77 HA 0.08 0.16 0.98 -0.75 4.76 5.23 1ab2A10 ASN 77 HB2 0.07 -0.01 0.08 -0.04 2.88 2.97 1ab2A10 ASN 77 HB3 0.05 0.06 -0.03 -0.04 2.79 2.83 1ab2A10 ASN 77 HD21 0.04 -0.05 -0.15 -0.04 7.03 6.84 1ab2A10 ASN 77 HD22 0.01 0.06 -0.15 -0.04 7.74 7.63 1ab2A10 THR 78 H 0.10 -0.02 0.18 -0.55 8.28 8.00 1ab2A10 THR 78 HA 0.06 0.32 0.99 -0.75 4.39 5.00 1ab2A10 THR 78 HB 0.05 -0.01 0.15 -0.04 4.32 4.46 1ab2A10 THR 78 HG23 0.01 -0.04 0.03 -0.04 1.22 1.18 1ab2A10 LEU 79 H 0.03 0.31 0.12 -0.55 8.37 8.29 1ab2A10 LEU 79 HA -0.09 0.10 0.28 -0.75 4.35 3.88 1ab2A10 LEU 79 HB2 -0.05 0.01 0.12 -0.04 1.64 1.68 1ab2A10 LEU 79 HB3 0.17 0.03 -0.01 -0.04 1.64 1.80 1ab2A10 LEU 79 HG -0.20 0.01 -0.00 -0.04 1.64 1.41 1ab2A10 LEU 79 HD13 -0.06 0.00 -0.01 -0.04 0.93 0.82 1ab2A10 LEU 79 HD23 -1.07 0.02 -0.02 -0.04 0.89 -0.22 1ab2A10 ALA 80 H 0.06 0.05 -0.47 -0.55 8.40 7.50 1ab2A10 ALA 80 HA 0.37 0.10 0.42 -0.75 4.34 4.48 1ab2A10 ALA 80 HB3 -0.08 0.03 0.08 -0.04 1.41 1.39 1ab2A10 GLU 81 H -0.03 0.06 0.02 -0.55 8.60 8.11 1ab2A10 GLU 81 HA 0.03 0.06 0.33 -0.75 4.29 3.95 1ab2A10 GLU 81 HB2 0.08 -0.15 0.24 -0.04 2.09 2.21 1ab2A10 GLU 81 HB3 0.30 0.05 0.04 -0.04 1.99 2.34 1ab2A10 GLU 81 HG2 0.17 0.07 0.09 -0.04 2.34 2.63 1ab2A10 GLU 81 HG3 0.13 0.04 0.11 -0.04 2.34 2.58 1ab2A10 LEU 82 H -0.35 0.22 -1.05 -0.55 8.37 6.64 1ab2A10 LEU 82 HA -3.32 0.10 0.46 -0.75 4.35 0.84 1ab2A10 LEU 82 HB2 -0.32 -0.07 -0.09 -0.04 1.64 1.12 1ab2A10 LEU 82 HB3 -0.36 0.21 0.14 -0.04 1.64 1.58 1ab2A10 LEU 82 HG -0.31 0.01 -0.07 -0.04 1.64 1.23 1ab2A10 LEU 82 HD13 0.12 0.05 -0.27 -0.04 0.93 0.79 1ab2A10 LEU 82 HD23 -0.05 -0.00 -0.24 -0.04 0.89 0.56 1ab2A10 VAL 83 H -0.37 0.53 0.20 -0.55 8.24 8.06 1ab2A10 VAL 83 HA -0.21 0.01 0.31 -0.75 4.13 3.49 1ab2A10 VAL 83 HB -0.61 0.07 0.16 -0.04 2.12 1.71 1ab2A10 VAL 83 HG13 0.09 -0.01 -0.26 -0.04 0.97 0.76 1ab2A10 VAL 83 HG23 -0.43 -0.01 -0.07 -0.04 0.95 0.40 1ab2A10 HIS 84 H -0.03 0.91 -0.19 -0.55 8.41 8.54 1ab2A10 HIS 84 HA -0.02 0.04 0.28 -0.75 4.63 4.17 1ab2A10 HIS 84 HB2 -0.02 0.02 -0.11 -0.04 3.26 3.11 1ab2A10 HIS 84 HB3 0.02 0.04 -0.03 -0.04 3.20 3.19 1ab2A10 HIS 84 HD2 0.07 -0.00 -0.05 -0.04 6.97 6.95 1ab2A10 HIS 84 HE1 0.12 0.02 -0.04 -0.04 7.75 7.81 1ab2A10 HIS 85 H -0.03 0.47 -0.12 -0.55 8.41 8.19 1ab2A10 HIS 85 HA 0.01 0.00 0.44 -0.75 4.63 4.33 1ab2A10 HIS 85 HB2 0.26 -0.03 0.16 -0.04 3.26 3.61 1ab2A10 HIS 85 HB3 0.05 0.17 0.22 -0.04 3.20 3.60 1ab2A10 HIS 85 HD2 -0.10 -0.05 -0.04 -0.04 6.97 6.73 1ab2A10 HIS 85 HE1 0.03 -0.02 0.04 -0.04 7.75 7.76 1ab2A10 HIS 86 H -0.22 0.58 -0.26 -0.55 8.41 7.97 1ab2A10 HIS 86 HA -0.20 0.07 0.04 -0.75 4.63 3.78 1ab2A10 HIS 86 HB2 -0.21 0.03 0.04 -0.04 3.26 3.08 1ab2A10 HIS 86 HB3 -0.18 -0.03 0.08 -0.04 3.20 3.02 1ab2A10 HIS 86 HD2 -0.14 -0.05 -0.19 -0.04 6.97 6.55 1ab2A10 HIS 86 HE1 0.25 0.06 -0.48 -0.04 7.75 7.53 1ab2A10 SER 87 H -0.12 0.34 -1.06 -0.55 8.46 7.08 1ab2A10 SER 87 HA -0.21 -0.06 0.60 -0.75 4.49 4.07 1ab2A10 SER 87 HB2 -0.10 0.02 0.18 -0.04 3.95 4.01 1ab2A10 SER 87 HB3 -0.13 0.01 0.12 -0.04 3.93 3.88 1ab2A10 THR 88 H -0.15 0.23 0.01 -0.55 8.28 7.82 1ab2A10 THR 88 HA -0.09 0.20 0.92 -0.75 4.39 4.67 1ab2A10 THR 88 HB -0.09 -0.01 -0.03 -0.04 4.32 4.15 1ab2A10 THR 88 HG23 -0.09 0.01 0.03 -0.04 1.22 1.13 1ab2A10 VAL 89 H -0.28 0.77 0.21 -0.55 8.24 8.40 1ab2A10 VAL 89 HA -0.12 0.19 0.85 -0.75 4.13 4.29 1ab2A10 VAL 89 HB -0.59 0.01 0.19 -0.04 2.12 1.69 1ab2A10 VAL 89 HG13 0.01 -0.04 -0.04 -0.04 0.97 0.86 1ab2A10 VAL 89 HG23 -0.06 -0.01 -0.23 -0.04 0.95 0.61 1ab2A10 ALA 90 H -0.10 0.27 -0.15 -0.55 8.40 7.88 1ab2A10 ALA 90 HA 0.06 -0.07 0.52 -0.75 4.34 4.10 1ab2A10 ALA 90 HB3 -0.16 0.05 0.15 -0.04 1.41 1.41 1ab2A10 ASP 91 H 0.31 0.73 0.11 -0.55 8.40 9.01 1ab2A10 ASP 91 HA 0.07 0.16 0.38 -0.75 4.63 4.49 1ab2A10 ASP 91 HB2 0.69 0.07 0.11 -0.04 2.71 3.54 1ab2A10 ASP 91 HB3 0.22 -0.14 0.20 -0.04 2.70 2.95 1ab2A10 GLY 92 H -0.22 0.46 -1.13 -0.55 8.43 6.99 1ab2A10 GLY 92 HA2 -0.10 0.10 0.30 -0.51 4.01 3.80 1ab2A10 GLY 92 HA3 -0.20 -0.14 0.13 -0.51 4.01 3.29 1ab2A10 LEU 93 H -0.93 0.02 -0.02 -0.55 8.37 6.89 1ab2A10 LEU 93 HA -0.54 0.04 0.46 -0.75 4.35 3.55 1ab2A10 LEU 93 HB2 -0.31 0.25 -0.16 -0.04 1.64 1.37 1ab2A10 LEU 93 HB3 -0.27 -0.06 -0.03 -0.04 1.64 1.24 1ab2A10 LEU 93 HG -0.90 -0.01 0.04 -0.04 1.64 0.73 1ab2A10 LEU 93 HD13 -0.15 0.01 -0.12 -0.04 0.93 0.62 1ab2A10 LEU 93 HD23 -0.51 -0.02 -0.11 -0.04 0.89 0.20 1ab2A10 ILE 94 H -0.24 0.01 0.11 -0.55 8.25 7.57 1ab2A10 ILE 94 HA -0.13 0.10 0.38 -0.75 4.18 3.78 1ab2A10 ILE 94 HB 0.12 0.03 0.10 -0.04 1.89 2.10 1ab2A10 ILE 94 HG12 -0.23 0.10 -0.32 -0.04 1.49 0.99 1ab2A10 ILE 94 HG13 -0.08 -0.00 -0.03 -0.04 1.21 1.05 1ab2A10 ILE 94 HG23 0.06 -0.03 0.09 -0.04 0.93 1.01 1ab2A10 ILE 94 HD13 -0.89 -0.06 -0.01 -0.04 0.88 -0.13 1ab2A10 THR 95 H -0.34 -0.05 -0.03 -0.55 8.28 7.31 1ab2A10 THR 95 HA -0.19 0.16 0.50 -0.75 4.39 4.11 1ab2A10 THR 95 HB -0.78 -0.06 0.06 -0.04 4.32 3.50 1ab2A10 THR 95 HG23 -0.16 0.03 -0.11 -0.04 1.22 0.94 1ab2A10 THR 96 H -0.07 0.17 0.13 -0.55 8.28 7.96 1ab2A10 THR 96 HA -0.26 0.23 0.79 -0.75 4.39 4.39 1ab2A10 THR 96 HB -0.16 0.15 0.05 -0.04 4.32 4.32 1ab2A10 THR 96 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 1ab2A10 LEU 97 H -0.50 0.26 0.12 -0.55 8.37 7.69 1ab2A10 LEU 97 HA -0.86 0.01 0.57 -0.75 4.35 3.32 1ab2A10 LEU 97 HB2 -2.11 0.01 -0.10 -0.04 1.64 -0.60 1ab2A10 LEU 97 HB3 -2.37 -0.07 -0.04 -0.04 1.64 -0.88 1ab2A10 LEU 97 HG -0.51 0.08 0.07 -0.04 1.64 1.23 1ab2A10 LEU 97 HD13 -0.46 0.03 -0.17 -0.04 0.93 0.29 1ab2A10 LEU 97 HD23 -0.40 0.06 -0.21 -0.04 0.89 0.31 1ab2A10 HIS 98 H -0.22 -0.05 -0.00 -0.55 8.41 7.59 1ab2A10 HIS 98 HA -0.00 0.22 0.82 -0.75 4.63 4.92 1ab2A10 HIS 98 HB2 0.25 0.05 0.08 -0.04 3.26 3.60 1ab2A10 HIS 98 HB3 0.11 0.01 0.00 -0.04 3.20 3.27 1ab2A10 HIS 98 HD2 0.00 0.04 -0.19 -0.04 6.97 6.77 1ab2A10 HIS 98 HE1 0.11 -0.01 0.06 -0.04 7.75 7.86 1ab2A10 TYR 99 H 0.37 0.22 0.16 -0.55 8.29 8.49 1ab2A10 TYR 99 HA 0.26 0.25 0.93 -0.75 4.56 5.25 1ab2A10 TYR 99 HB2 0.14 0.05 0.04 -0.04 3.06 3.24 1ab2A10 TYR 99 HB3 0.16 -0.02 -0.05 -0.04 2.98 3.02 1ab2A10 TYR 99 HD2 0.14 0.09 0.00 -0.04 7.15 7.34 1ab2A10 TYR 99 HE2 0.09 -0.03 -0.04 -0.04 6.85 6.83 1ab2A10 PRO 100 HA -0.21 0.21 0.62 -0.51 4.44 4.54 1ab2A10 PRO 100 HB2 0.17 0.01 -0.29 -0.04 2.28 2.12 1ab2A10 PRO 100 HB3 -0.16 -0.02 -0.01 -0.04 2.02 1.78 1ab2A10 PRO 100 HG2 0.29 -0.01 0.06 -0.04 2.03 2.33 1ab2A10 PRO 100 HG3 0.78 -0.03 -0.00 -0.04 2.03 2.74 1ab2A10 PRO 100 HD2 0.32 0.13 0.13 -0.04 3.68 4.22 1ab2A10 PRO 100 HD3 0.55 0.18 -0.02 -0.04 3.65 4.33 1ab2A10 ALA 101 H -0.26 0.17 0.28 -0.55 8.40 8.04 1ab2A10 ALA 101 HA 0.25 -0.02 0.33 -0.75 4.34 4.15 1ab2A10 ALA 101 HB3 0.11 0.00 0.09 -0.04 1.41 1.57 1ab2A10 PRO 102 HA -0.05 0.15 0.59 -0.51 4.44 4.62 1ab2A10 PRO 102 HB2 -0.02 0.04 0.11 -0.04 2.28 2.38 1ab2A10 PRO 102 HB3 0.00 -0.04 0.16 -0.04 2.02 2.10 1ab2A10 PRO 102 HG2 0.04 0.07 0.04 -0.04 2.03 2.14 1ab2A10 PRO 102 HG3 0.05 -0.03 0.08 -0.04 2.03 2.09 1ab2A10 PRO 102 HD2 0.12 0.07 0.17 -0.04 3.68 4.00 1ab2A10 PRO 102 HD3 0.16 0.07 0.16 -0.04 3.65 4.00 1ab2A10 LYS 103 H -0.11 0.02 0.10 -0.55 8.42 7.88 1ab2A10 LYS 103 HA -0.16 0.17 0.48 -0.75 4.32 4.06 1ab2A10 LYS 103 HB2 -0.08 -0.02 0.01 -0.04 1.87 1.73 1ab2A10 LYS 103 HB3 -0.11 -0.13 0.13 -0.04 1.79 1.64 1ab2A10 LYS 103 HG2 -0.26 0.02 0.01 -0.04 1.46 1.19 1ab2A10 LYS 103 HG3 -0.16 0.01 -0.01 -0.04 1.46 1.26 1ab2A10 LYS 103 HD2 -1.08 0.12 -0.19 -0.04 1.69 0.51 1ab2A10 LYS 103 HD3 -0.65 0.02 -0.17 -0.04 1.68 0.84 1ab2A10 LYS 103 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1ab2A10 LYS 103 HE3 -0.09 -0.04 -0.01 -0.04 2.99 2.81 1ab2A10 ARG 104 H -0.03 0.04 0.11 -0.55 8.46 8.03 1ab2A10 ARG 104 HA 0.02 0.19 0.43 -0.75 4.34 4.22 1ab2A10 ARG 104 HB2 0.01 -0.07 0.15 -0.04 1.90 1.95 1ab2A10 ARG 104 HB3 0.03 -0.00 -0.11 -0.04 1.80 1.68 1ab2A10 ARG 104 HG2 0.04 -0.02 -0.02 -0.04 1.67 1.63 1ab2A10 ARG 104 HG3 0.03 0.08 0.02 -0.04 1.67 1.76 1ab2A10 ARG 104 HD2 0.06 0.04 -0.02 -0.04 3.22 3.26 1ab2A10 ARG 104 HD3 0.03 0.02 -0.03 -0.04 3.22 3.21 1ab2A10 GLY 105 H 0.01 -0.08 0.02 -0.55 8.43 7.84 1ab2A10 GLY 105 HA2 0.02 0.02 0.20 -0.51 4.01 3.73 1ab2A10 GLY 105 HA3 0.03 0.27 0.80 -0.51 4.01 4.60 1ab2A10 ILE 106 H 0.03 0.03 0.10 -0.55 8.25 7.87 1ab2A10 ILE 106 HA 0.05 0.17 0.70 -0.75 4.18 4.35 1ab2A10 ILE 106 HB 0.01 -0.01 0.20 -0.04 1.89 2.05 1ab2A10 ILE 106 HG12 0.01 0.09 -0.06 -0.04 1.49 1.48 1ab2A10 ILE 106 HG13 0.02 -0.15 -0.08 -0.04 1.21 0.96 1ab2A10 ILE 106 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.77 1ab2A10 ILE 106 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 1ab2A10 HIS 107 H 0.01 0.27 0.06 -0.55 8.41 8.21 1ab2A10 HIS 107 HA -0.01 0.19 0.89 -0.75 4.63 4.96 1ab2A10 HIS 107 HB2 -0.01 0.03 0.11 -0.04 3.26 3.35 1ab2A10 HIS 107 HB3 -0.01 -0.00 -0.05 -0.04 3.20 3.10 1ab2A10 HIS 107 HD2 -0.00 -0.01 0.06 -0.04 6.97 6.97 1ab2A10 HIS 107 HE1 -0.00 0.01 0.04 -0.04 7.75 7.76 1ab2A10 ARG 108 H -0.02 0.17 -0.23 -0.55 8.46 7.84 1ab2A10 ARG 108 HA -0.10 0.12 0.46 -0.75 4.34 4.06 1ab2A10 ARG 108 HB2 -0.03 -0.01 0.03 -0.04 1.90 1.84 1ab2A10 ARG 108 HB3 -0.02 0.03 -0.06 -0.04 1.80 1.70 1ab2A10 ARG 108 HG2 -0.04 0.03 0.05 -0.04 1.67 1.67 1ab2A10 ARG 108 HG3 -0.07 0.02 0.01 -0.04 1.67 1.59 1ab2A10 ARG 108 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 1ab2A10 ARG 108 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1ab2A10 ASP 109 H -0.03 0.34 0.05 -0.55 8.40 8.21 1ab2A10 ASP 109 HA -0.01 0.10 0.18 -0.75 4.63 4.15 1ab2A10 ASP 109 HB2 0.01 0.27 -0.35 -0.04 2.71 2.60 1ab2A10 ASP 109 HB3 -0.00 -0.01 -0.06 -0.04 2.70 2.59