============================================================================= 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 -4.982 13.899 -6.212 -99.200 -91.000 TRP 11 1.040 -5.626 11.402 -10.243 -99.200 -91.000 TRP6 11 1.020 -3.687 10.742 -9.096 -99.200 -91.000 TYR 12 0.840 -1.960 6.900 -5.836 -99.200 -91.000 HIS 13 0.900 -9.635 4.952 -8.545 -99.200 -91.000 TYR 23 0.840 -18.782 -3.506 -15.436 -99.200 -91.000 PHE 33 1.000 -9.059 13.635 -16.977 -99.200 -91.000 TYR 51 0.840 -11.756 12.190 -23.601 -99.200 -91.000 TYR 56 0.840 -10.639 8.694 -26.070 -99.200 -91.000 HIS 57 0.900 -8.259 1.896 -20.526 -99.200 -91.000 TYR 58 0.840 -3.315 8.006 -25.843 -99.200 -91.000 TYR 69 0.840 10.134 10.507 -20.197 -99.200 -91.000 PHE 76 1.000 4.847 15.494 -14.414 -99.200 -91.000 HIS 84 0.900 -0.529 19.215 -8.185 -99.200 -91.000 HIS 85 0.900 3.013 19.345 -17.371 -99.200 -91.000 HIS 86 0.900 0.820 14.946 -18.003 -99.200 -91.000 HIS 98 0.900 -13.994 18.591 -15.004 -99.200 -91.000 TYR 99 0.840 -14.649 14.870 -10.437 -99.200 -91.000 HIS 107 0.900 -12.655 -2.959 -7.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ab2A5 GLY 1 HA2 0.04 -0.03 0.15 -0.51 4.01 3.65 1ab2A5 GLY 1 HA3 0.03 -0.14 0.20 -0.51 4.01 3.59 1ab2A5 SER 2 H 0.03 0.02 0.02 -0.55 8.46 7.98 1ab2A5 SER 2 HA 0.04 -0.07 0.38 -0.75 4.49 4.09 1ab2A5 SER 2 HB2 0.04 -0.07 0.06 -0.04 3.95 3.94 1ab2A5 SER 2 HB3 0.03 0.00 -0.23 -0.04 3.93 3.70 1ab2A5 GLY 3 H 0.05 0.05 0.10 -0.55 8.43 8.09 1ab2A5 GLY 3 HA2 0.06 0.01 0.30 -0.51 4.01 3.88 1ab2A5 GLY 3 HA3 0.15 -0.03 0.35 -0.51 4.01 3.97 1ab2A5 ASN 4 H 0.34 0.03 0.12 -0.55 8.53 8.46 1ab2A5 ASN 4 HA 0.31 -0.05 0.30 -0.75 4.76 4.57 1ab2A5 ASN 4 HB2 0.07 0.06 0.19 -0.04 2.88 3.16 1ab2A5 ASN 4 HB3 0.09 -0.18 -0.05 -0.04 2.79 2.61 1ab2A5 ASN 4 HD21 0.09 0.12 -0.01 -0.04 7.03 7.18 1ab2A5 ASN 4 HD22 0.16 -0.18 -0.00 -0.04 7.74 7.68 1ab2A5 SER 5 H 0.02 0.64 0.24 -0.55 8.46 8.81 1ab2A5 SER 5 HA -0.02 0.10 0.31 -0.75 4.49 4.12 1ab2A5 SER 5 HB2 -0.03 -0.04 -0.03 -0.04 3.95 3.81 1ab2A5 SER 5 HB3 -0.04 -0.11 0.10 -0.04 3.93 3.84 1ab2A5 LEU 6 H -0.08 0.03 0.09 -0.55 8.37 7.86 1ab2A5 LEU 6 HA -0.11 -0.09 0.41 -0.75 4.35 3.81 1ab2A5 LEU 6 HB2 -0.19 -0.03 -0.51 -0.04 1.64 0.87 1ab2A5 LEU 6 HB3 -0.40 0.03 0.31 -0.04 1.64 1.54 1ab2A5 LEU 6 HG -0.13 0.02 -0.04 -0.04 1.64 1.44 1ab2A5 LEU 6 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 1ab2A5 LEU 6 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.68 1ab2A5 GLU 7 H -0.09 0.04 0.12 -0.55 8.60 8.13 1ab2A5 GLU 7 HA -0.06 0.27 0.65 -0.75 4.29 4.39 1ab2A5 GLU 7 HB2 -0.05 -0.10 0.21 -0.04 2.09 2.11 1ab2A5 GLU 7 HB3 -0.07 0.07 0.29 -0.04 1.99 2.24 1ab2A5 GLU 7 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1ab2A5 GLU 7 HG3 -0.01 -0.08 0.01 -0.04 2.34 2.22 1ab2A5 LYS 8 H -0.30 0.80 -0.07 -0.55 8.42 8.29 1ab2A5 LYS 8 HA -0.12 -0.02 0.37 -0.75 4.32 3.80 1ab2A5 LYS 8 HB2 -0.45 0.16 0.16 -0.04 1.87 1.70 1ab2A5 LYS 8 HB3 -0.22 -0.32 0.32 -0.04 1.79 1.52 1ab2A5 LYS 8 HG2 -0.08 0.04 0.05 -0.04 1.46 1.43 1ab2A5 LYS 8 HG3 -0.11 -0.01 0.04 -0.04 1.46 1.34 1ab2A5 LYS 8 HD2 -0.44 -0.10 0.11 -0.04 1.69 1.22 1ab2A5 LYS 8 HD3 -0.55 0.04 0.03 -0.04 1.68 1.15 1ab2A5 LYS 8 HE2 -0.02 0.05 0.03 -0.04 2.99 3.01 1ab2A5 LYS 8 HE3 0.03 -0.12 0.04 -0.04 2.99 2.91 1ab2A5 HIS 9 H -0.51 -0.05 0.17 -0.55 8.41 7.47 1ab2A5 HIS 9 HA -0.42 0.30 0.43 -0.75 4.63 4.19 1ab2A5 HIS 9 HB2 -2.89 -0.14 0.12 -0.04 3.26 0.32 1ab2A5 HIS 9 HB3 -1.37 -0.05 0.23 -0.04 3.20 1.97 1ab2A5 HIS 9 HD2 -0.26 -0.01 -0.17 -0.04 6.97 6.48 1ab2A5 HIS 9 HE1 0.15 -0.02 -0.03 -0.04 7.75 7.81 1ab2A5 SER 10 H -0.39 0.20 -0.01 -0.55 8.46 7.72 1ab2A5 SER 10 HA -0.23 0.09 0.33 -0.75 4.49 3.92 1ab2A5 SER 10 HB2 -0.31 -0.27 -0.02 -0.04 3.95 3.32 1ab2A5 SER 10 HB3 -0.16 -0.04 0.10 -0.04 3.93 3.79 1ab2A5 TRP 11 H -0.58 -0.08 -0.61 -0.55 7.97 6.15 1ab2A5 TRP 11 HA 0.40 0.27 1.04 -0.75 4.62 5.58 1ab2A5 TRP 11 HB2 0.09 -0.11 0.04 -0.04 3.23 3.21 1ab2A5 TRP 11 HB3 0.16 0.20 -0.41 -0.04 3.23 3.14 1ab2A5 TRP 11 HD1 0.04 0.01 -0.10 -0.04 7.22 7.13 1ab2A5 TRP 11 HE1 0.22 0.05 -0.02 -0.04 10.20 10.41 1ab2A5 TRP 11 HE3 -0.05 0.04 -0.73 -0.04 7.59 6.81 1ab2A5 TRP 11 HZ2 -0.14 0.02 0.02 -0.04 7.44 7.30 1ab2A5 TRP 11 HZ3 -0.85 0.01 -0.09 -0.04 7.13 6.16 1ab2A5 TRP 11 HH2 -0.34 -0.15 -0.03 -0.04 7.19 6.63 1ab2A5 TYR 12 H -0.04 0.36 -0.44 -0.55 8.29 7.61 1ab2A5 TYR 12 HA 0.16 0.20 0.93 -0.75 4.56 5.09 1ab2A5 TYR 12 HB2 -1.24 -0.19 0.00 -0.04 3.06 1.60 1ab2A5 TYR 12 HB3 -0.42 -0.05 0.30 -0.04 2.98 2.77 1ab2A5 TYR 12 HD2 -0.08 -0.03 0.05 -0.04 7.15 7.05 1ab2A5 TYR 12 HE2 0.05 -0.12 0.05 -0.04 6.85 6.80 1ab2A5 HIS 13 H -0.12 0.11 -0.12 -0.55 8.41 7.74 1ab2A5 HIS 13 HA -0.02 0.17 0.82 -0.75 4.63 4.84 1ab2A5 HIS 13 HB2 0.07 0.01 -0.12 -0.04 3.26 3.18 1ab2A5 HIS 13 HB3 0.02 0.03 -0.03 -0.04 3.20 3.17 1ab2A5 HIS 13 HD2 0.05 -0.20 -0.70 -0.04 6.97 6.07 1ab2A5 HIS 13 HE1 0.07 -0.04 -0.05 -0.04 7.75 7.68 1ab2A5 GLY 14 H 0.00 0.17 0.10 -0.55 8.43 8.15 1ab2A5 GLY 14 HA2 0.10 0.05 -0.00 -0.51 4.01 3.64 1ab2A5 GLY 14 HA3 0.09 0.09 0.32 -0.51 4.01 4.00 1ab2A5 PRO 15 HA 0.07 0.03 0.60 -0.51 4.44 4.63 1ab2A5 PRO 15 HB2 0.05 -0.01 0.05 -0.04 2.28 2.33 1ab2A5 PRO 15 HB3 0.05 0.08 0.08 -0.04 2.02 2.19 1ab2A5 PRO 15 HG2 0.04 0.01 0.10 -0.04 2.03 2.13 1ab2A5 PRO 15 HG3 0.04 0.06 0.06 -0.04 2.03 2.14 1ab2A5 PRO 15 HD2 0.07 0.12 0.09 -0.04 3.68 3.92 1ab2A5 PRO 15 HD3 0.06 0.11 0.11 -0.04 3.65 3.89 1ab2A5 VAL 16 H 0.07 0.21 0.31 -0.55 8.24 8.27 1ab2A5 VAL 16 HA 0.15 0.15 0.90 -0.75 4.13 4.58 1ab2A5 VAL 16 HB 0.10 0.06 -0.23 -0.04 2.12 2.01 1ab2A5 VAL 16 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.92 1ab2A5 VAL 16 HG23 0.10 0.02 -0.14 -0.04 0.95 0.88 1ab2A5 SER 17 H 0.11 0.15 0.10 -0.55 8.46 8.27 1ab2A5 SER 17 HA 0.06 0.19 0.56 -0.75 4.49 4.55 1ab2A5 SER 17 HB2 0.03 -0.14 0.06 -0.04 3.95 3.85 1ab2A5 SER 17 HB3 0.04 0.14 0.09 -0.04 3.93 4.16 1ab2A5 ARG 18 H 0.02 0.20 0.15 -0.55 8.46 8.28 1ab2A5 ARG 18 HA 0.37 0.13 0.28 -0.75 4.34 4.37 1ab2A5 ARG 18 HB2 -1.12 0.06 0.04 -0.04 1.90 0.84 1ab2A5 ARG 18 HB3 -0.15 0.01 0.13 -0.04 1.80 1.75 1ab2A5 ARG 18 HG2 -0.14 -0.20 -0.01 -0.04 1.67 1.28 1ab2A5 ARG 18 HG3 -0.32 0.06 -0.44 -0.04 1.67 0.92 1ab2A5 ARG 18 HD2 -0.45 0.03 -0.02 -0.04 3.22 2.73 1ab2A5 ARG 18 HD3 -0.18 -0.00 0.00 -0.04 3.22 3.00 1ab2A5 ASN 19 H -0.02 0.04 -0.22 -0.55 8.53 7.79 1ab2A5 ASN 19 HA -0.01 0.14 0.33 -0.75 4.76 4.46 1ab2A5 ASN 19 HB2 -0.06 0.09 -0.07 -0.04 2.88 2.81 1ab2A5 ASN 19 HB3 -0.05 0.07 0.06 -0.04 2.79 2.82 1ab2A5 ASN 19 HD21 -0.02 0.13 0.00 -0.04 7.03 7.10 1ab2A5 ASN 19 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 1ab2A5 ALA 20 H 0.05 0.02 -0.14 -0.55 8.40 7.79 1ab2A5 ALA 20 HA 0.21 0.07 0.33 -0.75 4.34 4.20 1ab2A5 ALA 20 HB3 0.13 0.01 0.06 -0.04 1.41 1.57 1ab2A5 ALA 21 H 0.13 0.53 -0.57 -0.55 8.40 7.94 1ab2A5 ALA 21 HA 0.12 -0.01 0.21 -0.75 4.34 3.90 1ab2A5 ALA 21 HB3 0.19 -0.03 -0.01 -0.04 1.41 1.52 1ab2A5 GLU 22 H 0.19 0.42 -0.02 -0.55 8.60 8.64 1ab2A5 GLU 22 HA 0.08 0.02 0.32 -0.75 4.29 3.96 1ab2A5 GLU 22 HB2 0.09 0.01 -0.05 -0.04 2.09 2.10 1ab2A5 GLU 22 HB3 0.09 -0.10 0.08 -0.04 1.99 2.03 1ab2A5 GLU 22 HG2 0.27 0.03 0.13 -0.04 2.34 2.73 1ab2A5 GLU 22 HG3 0.13 0.27 0.22 -0.04 2.34 2.92 1ab2A5 TYR 23 H 0.22 0.30 -0.51 -0.55 8.29 7.75 1ab2A5 TYR 23 HA 0.02 -0.01 0.29 -0.75 4.56 4.10 1ab2A5 TYR 23 HB2 0.02 0.05 -0.01 -0.04 3.06 3.08 1ab2A5 TYR 23 HB3 0.02 -0.03 0.24 -0.04 2.98 3.18 1ab2A5 TYR 23 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.07 1ab2A5 TYR 23 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.75 1ab2A5 LEU 24 H 0.14 0.69 0.11 -0.55 8.37 8.76 1ab2A5 LEU 24 HA -0.19 -0.04 0.30 -0.75 4.35 3.66 1ab2A5 LEU 24 HB2 -0.06 -0.05 -0.04 -0.04 1.64 1.45 1ab2A5 LEU 24 HB3 -0.03 -0.10 0.07 -0.04 1.64 1.54 1ab2A5 LEU 24 HG 0.06 0.36 0.21 -0.04 1.64 2.23 1ab2A5 LEU 24 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.81 1ab2A5 LEU 24 HD23 0.01 -0.08 -0.23 -0.04 0.89 0.54 1ab2A5 LEU 25 H 0.03 0.56 -0.21 -0.55 8.37 8.20 1ab2A5 LEU 25 HA 0.00 -0.10 0.41 -0.75 4.35 3.91 1ab2A5 LEU 25 HB2 0.06 -0.07 -0.04 -0.04 1.64 1.55 1ab2A5 LEU 25 HB3 0.05 0.24 0.04 -0.04 1.64 1.93 1ab2A5 LEU 25 HG 0.02 0.03 -0.35 -0.04 1.64 1.29 1ab2A5 LEU 25 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.76 1ab2A5 LEU 25 HD23 0.02 -0.03 -0.18 -0.04 0.89 0.66 1ab2A5 SER 26 H -0.02 0.05 0.25 -0.55 8.46 8.19 1ab2A5 SER 26 HA -0.02 0.00 0.40 -0.75 4.49 4.12 1ab2A5 SER 26 HB2 -0.03 0.36 -0.09 -0.04 3.95 4.14 1ab2A5 SER 26 HB3 -0.08 0.05 -0.04 -0.04 3.93 3.82 1ab2A5 SER 27 H -0.01 0.06 -0.01 -0.55 8.46 7.96 1ab2A5 SER 27 HA -0.01 0.05 0.45 -0.75 4.49 4.21 1ab2A5 SER 27 HB2 -0.03 -0.01 -0.00 -0.04 3.95 3.86 1ab2A5 SER 27 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.93 1ab2A5 GLY 28 H -0.01 0.21 -0.01 -0.55 8.43 8.08 1ab2A5 GLY 28 HA2 0.02 0.10 0.44 -0.51 4.01 4.06 1ab2A5 GLY 28 HA3 0.07 -0.00 0.42 -0.51 4.01 3.98 1ab2A5 ILE 29 H 0.06 0.14 0.09 -0.55 8.25 7.99 1ab2A5 ILE 29 HA -0.11 0.24 0.86 -0.75 4.18 4.41 1ab2A5 ILE 29 HB -0.23 0.04 0.04 -0.04 1.89 1.70 1ab2A5 ILE 29 HG12 -0.26 0.03 -0.12 -0.04 1.49 1.10 1ab2A5 ILE 29 HG13 -0.22 -0.01 0.08 -0.04 1.21 1.03 1ab2A5 ILE 29 HG23 -0.24 0.00 0.12 -0.04 0.93 0.77 1ab2A5 ILE 29 HD13 -1.30 0.02 0.06 -0.04 0.88 -0.37 1ab2A5 ASN 30 H -0.17 0.17 0.13 -0.55 8.53 8.12 1ab2A5 ASN 30 HA -0.08 0.14 0.35 -0.75 4.76 4.41 1ab2A5 ASN 30 HB2 -0.09 -0.01 0.12 -0.04 2.88 2.86 1ab2A5 ASN 30 HB3 -0.08 0.02 0.10 -0.04 2.79 2.78 1ab2A5 ASN 30 HD21 -0.07 -0.00 0.00 -0.04 7.03 6.92 1ab2A5 ASN 30 HD22 -0.07 0.02 -0.02 -0.04 7.74 7.63 1ab2A5 GLY 31 H -0.25 -0.05 -0.64 -0.55 8.43 6.95 1ab2A5 GLY 31 HA2 -0.17 0.36 0.79 -0.51 4.01 4.48 1ab2A5 GLY 31 HA3 -0.23 -0.00 0.29 -0.51 4.01 3.56 1ab2A5 SER 32 H -0.10 0.55 0.20 -0.55 8.46 8.56 1ab2A5 SER 32 HA 0.51 0.04 0.84 -0.75 4.49 5.13 1ab2A5 SER 32 HB2 0.22 0.11 0.06 -0.04 3.95 4.30 1ab2A5 SER 32 HB3 0.34 -0.07 -0.14 -0.04 3.93 4.02 1ab2A5 PHE 33 H 0.61 0.16 0.15 -0.55 8.34 8.70 1ab2A5 PHE 33 HA 0.12 0.19 1.05 -0.75 4.62 5.22 1ab2A5 PHE 33 HB2 0.18 -0.08 -0.02 -0.04 3.15 3.18 1ab2A5 PHE 33 HB3 0.07 0.15 0.14 -0.04 3.06 3.38 1ab2A5 PHE 33 HD2 0.10 -0.04 -0.14 -0.04 7.28 7.16 1ab2A5 PHE 33 HE2 0.09 0.04 -0.37 -0.04 7.38 7.10 1ab2A5 PHE 33 HZ 0.01 0.30 -0.54 -0.04 7.32 7.05 1ab2A5 LEU 34 H 0.22 0.81 0.39 -0.55 8.37 9.25 1ab2A5 LEU 34 HA 0.47 0.02 0.81 -0.75 4.35 4.90 1ab2A5 LEU 34 HB2 0.40 0.19 0.13 -0.04 1.64 2.32 1ab2A5 LEU 34 HB3 0.21 -0.05 -0.33 -0.04 1.64 1.42 1ab2A5 LEU 34 HG 0.09 -0.15 -0.34 -0.04 1.64 1.19 1ab2A5 LEU 34 HD13 -0.06 0.02 -0.15 -0.04 0.93 0.69 1ab2A5 LEU 34 HD23 0.13 -0.01 -0.17 -0.04 0.89 0.79 1ab2A5 VAL 35 H 0.32 0.50 0.45 -0.55 8.24 8.96 1ab2A5 VAL 35 HA 0.04 0.05 1.03 -0.75 4.13 4.50 1ab2A5 VAL 35 HB 0.22 -0.15 0.13 -0.04 2.12 2.28 1ab2A5 VAL 35 HG13 0.17 -0.05 0.05 -0.04 0.97 1.10 1ab2A5 VAL 35 HG23 -0.17 -0.01 0.15 -0.04 0.95 0.88 1ab2A5 ARG 36 H 0.03 0.36 0.20 -0.55 8.46 8.50 1ab2A5 ARG 36 HA 0.04 0.31 1.02 -0.75 4.34 4.96 1ab2A5 ARG 36 HB2 0.08 -0.12 -0.08 -0.04 1.90 1.74 1ab2A5 ARG 36 HB3 0.07 0.26 0.18 -0.04 1.80 2.27 1ab2A5 ARG 36 HG2 0.10 0.04 -0.29 -0.04 1.67 1.49 1ab2A5 ARG 36 HG3 0.05 -0.05 -0.87 -0.04 1.67 0.76 1ab2A5 ARG 36 HD2 0.05 -0.06 -0.51 -0.04 3.22 2.65 1ab2A5 ARG 36 HD3 0.14 -0.07 -0.23 -0.04 3.22 3.02 1ab2A5 GLU 37 H 0.05 0.25 0.22 -0.55 8.60 8.57 1ab2A5 GLU 37 HA 0.03 0.13 1.20 -0.75 4.29 4.90 1ab2A5 GLU 37 HB2 0.04 0.19 0.17 -0.04 2.09 2.45 1ab2A5 GLU 37 HB3 0.06 -0.03 -0.04 -0.04 1.99 1.94 1ab2A5 GLU 37 HG2 0.05 -0.16 0.13 -0.04 2.34 2.32 1ab2A5 GLU 37 HG3 0.04 0.10 -0.21 -0.04 2.34 2.22 1ab2A5 SER 38 H 0.03 0.30 0.01 -0.55 8.46 8.25 1ab2A5 SER 38 HA 0.03 0.08 0.47 -0.75 4.49 4.31 1ab2A5 SER 38 HB2 0.02 0.02 -0.04 -0.04 3.95 3.91 1ab2A5 SER 38 HB3 0.02 -0.05 -0.19 -0.04 3.93 3.67 1ab2A5 GLU 39 H 0.01 0.15 0.06 -0.55 8.60 8.28 1ab2A5 GLU 39 HA 0.01 0.24 0.97 -0.75 4.29 4.76 1ab2A5 GLU 39 HB2 0.02 0.07 -0.09 -0.04 2.09 2.04 1ab2A5 GLU 39 HB3 0.01 -0.04 0.20 -0.04 1.99 2.11 1ab2A5 GLU 39 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1ab2A5 GLU 39 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.24 1ab2A5 SER 40 H 0.01 0.17 0.08 -0.55 8.46 8.16 1ab2A5 SER 40 HA 0.00 0.07 0.31 -0.75 4.49 4.12 1ab2A5 SER 40 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 1ab2A5 SER 40 HB3 -0.00 0.22 0.41 -0.04 3.93 4.52 1ab2A5 SER 41 H 0.01 -0.01 0.05 -0.55 8.46 7.97 1ab2A5 SER 41 HA 0.01 0.32 0.91 -0.75 4.49 4.97 1ab2A5 SER 41 HB2 0.01 0.03 -0.31 -0.04 3.95 3.64 1ab2A5 SER 41 HB3 0.01 0.10 -0.04 -0.04 3.93 3.95 1ab2A5 PRO 42 HA 0.01 0.11 0.46 -0.51 4.44 4.52 1ab2A5 PRO 42 HB2 0.01 0.06 0.22 -0.04 2.28 2.53 1ab2A5 PRO 42 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1ab2A5 PRO 42 HG2 0.01 0.06 0.06 -0.04 2.03 2.13 1ab2A5 PRO 42 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1ab2A5 PRO 42 HD2 0.01 0.10 0.05 -0.04 3.68 3.80 1ab2A5 PRO 42 HD3 0.01 0.17 0.20 -0.04 3.65 3.98 1ab2A5 GLY 43 H 0.02 0.54 -0.17 -0.55 8.43 8.27 1ab2A5 GLY 43 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 1ab2A5 GLY 43 HA3 0.02 0.20 0.83 -0.51 4.01 4.55 1ab2A5 GLN 44 H 0.02 0.27 0.16 -0.55 8.47 8.37 1ab2A5 GLN 44 HA 0.01 0.24 0.94 -0.75 4.36 4.79 1ab2A5 GLN 44 HB2 0.01 -0.09 -0.08 -0.04 2.15 1.95 1ab2A5 GLN 44 HB3 0.01 -0.08 -0.11 -0.04 2.02 1.80 1ab2A5 GLN 44 HG2 0.00 0.12 -0.01 -0.04 2.40 2.48 1ab2A5 GLN 44 HG3 0.00 -0.00 -0.12 -0.04 2.39 2.24 1ab2A5 GLN 44 HE21 -0.00 0.03 -0.08 -0.04 6.97 6.87 1ab2A5 GLN 44 HE22 -0.01 0.05 -0.15 -0.04 7.69 7.54 1ab2A5 ARG 45 H 0.00 0.20 0.16 -0.55 8.46 8.27 1ab2A5 ARG 45 HA 0.01 0.21 1.17 -0.75 4.34 4.98 1ab2A5 ARG 45 HB2 -0.01 0.07 -0.02 -0.04 1.90 1.90 1ab2A5 ARG 45 HB3 -0.02 -0.08 0.06 -0.04 1.80 1.72 1ab2A5 ARG 45 HG2 -0.02 0.29 0.28 -0.04 1.67 2.18 1ab2A5 ARG 45 HG3 -0.07 -0.08 0.05 -0.04 1.67 1.53 1ab2A5 ARG 45 HD2 -0.04 -0.15 -0.19 -0.04 3.22 2.79 1ab2A5 ARG 45 HD3 -0.03 0.01 -0.63 -0.04 3.22 2.53 1ab2A5 SER 46 H 0.02 0.51 0.10 -0.55 8.46 8.55 1ab2A5 SER 46 HA 0.03 0.10 1.01 -0.75 4.49 4.88 1ab2A5 SER 46 HB2 0.09 0.08 -0.14 -0.04 3.95 3.94 1ab2A5 SER 46 HB3 0.07 0.01 -0.08 -0.04 3.93 3.89 1ab2A5 ILE 47 H 0.06 0.35 0.15 -0.55 8.25 8.25 1ab2A5 ILE 47 HA 0.00 0.15 1.07 -0.75 4.18 4.65 1ab2A5 ILE 47 HB 0.02 -0.01 -0.02 -0.04 1.89 1.83 1ab2A5 ILE 47 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.37 1ab2A5 ILE 47 HG13 -0.07 0.03 0.07 -0.04 1.21 1.19 1ab2A5 ILE 47 HG23 0.08 0.05 -0.11 -0.04 0.93 0.90 1ab2A5 ILE 47 HD13 -0.09 -0.00 -0.11 -0.04 0.88 0.64 1ab2A5 SER 48 H 0.05 0.66 0.39 -0.55 8.46 9.02 1ab2A5 SER 48 HA -0.16 0.26 1.16 -0.75 4.49 5.00 1ab2A5 SER 48 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 1ab2A5 SER 48 HB3 0.05 -0.18 0.14 -0.04 3.93 3.90 1ab2A5 LEU 49 H -0.05 0.50 0.33 -0.55 8.37 8.61 1ab2A5 LEU 49 HA -0.31 0.14 1.07 -0.75 4.35 4.50 1ab2A5 LEU 49 HB2 0.26 -0.04 0.03 -0.04 1.64 1.86 1ab2A5 LEU 49 HB3 -0.20 0.02 -0.03 -0.04 1.64 1.40 1ab2A5 LEU 49 HG 0.15 -0.09 -0.10 -0.04 1.64 1.56 1ab2A5 LEU 49 HD13 0.28 0.06 -0.37 -0.04 0.93 0.87 1ab2A5 LEU 49 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.80 1ab2A5 ARG 50 H -0.39 0.58 0.36 -0.55 8.46 8.46 1ab2A5 ARG 50 HA -0.02 0.17 1.12 -0.75 4.34 4.86 1ab2A5 ARG 50 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.79 1ab2A5 ARG 50 HB3 -0.05 -0.26 0.24 -0.04 1.80 1.69 1ab2A5 ARG 50 HG2 -0.02 0.00 -0.00 -0.04 1.67 1.61 1ab2A5 ARG 50 HG3 0.01 -0.03 -0.13 -0.04 1.67 1.47 1ab2A5 ARG 50 HD2 -0.04 -0.04 -0.47 -0.04 3.22 2.63 1ab2A5 ARG 50 HD3 -0.02 0.03 -0.07 -0.04 3.22 3.12 1ab2A5 TYR 51 H 0.08 0.78 0.35 -0.55 8.29 8.95 1ab2A5 TYR 51 HA -0.11 0.29 0.94 -0.75 4.56 4.93 1ab2A5 TYR 51 HB2 -0.25 0.17 0.12 -0.04 3.06 3.06 1ab2A5 TYR 51 HB3 -0.09 -0.13 0.13 -0.04 2.98 2.85 1ab2A5 TYR 51 HD2 -0.04 -0.06 -0.35 -0.04 7.15 6.66 1ab2A5 TYR 51 HE2 0.08 -0.04 -0.10 -0.04 6.85 6.75 1ab2A5 GLU 52 H 0.08 0.15 0.12 -0.55 8.60 8.40 1ab2A5 GLU 52 HA -0.02 0.11 0.47 -0.75 4.29 4.09 1ab2A5 GLU 52 HB2 0.01 0.00 0.19 -0.04 2.09 2.25 1ab2A5 GLU 52 HB3 0.02 0.01 0.23 -0.04 1.99 2.21 1ab2A5 GLU 52 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.35 1ab2A5 GLU 52 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1ab2A5 GLY 53 H -0.01 0.74 0.29 -0.55 8.43 8.91 1ab2A5 GLY 53 HA2 -0.02 0.06 0.28 -0.51 4.01 3.81 1ab2A5 GLY 53 HA3 -0.02 0.10 0.59 -0.51 4.01 4.17 1ab2A5 ARG 54 H -0.05 0.19 -0.22 -0.55 8.46 7.83 1ab2A5 ARG 54 HA -0.16 0.18 0.68 -0.75 4.34 4.29 1ab2A5 ARG 54 HB2 -0.25 -0.13 -0.16 -0.04 1.90 1.33 1ab2A5 ARG 54 HB3 -0.63 0.01 -0.13 -0.04 1.80 1.01 1ab2A5 ARG 54 HG2 -0.07 0.16 -0.80 -0.04 1.67 0.93 1ab2A5 ARG 54 HG3 -0.09 -0.05 -0.18 -0.04 1.67 1.32 1ab2A5 ARG 54 HD2 -0.13 -0.07 -0.00 -0.04 3.22 2.98 1ab2A5 ARG 54 HD3 -0.11 0.06 0.18 -0.04 3.22 3.31 1ab2A5 VAL 55 H -0.19 0.23 0.13 -0.55 8.24 7.86 1ab2A5 VAL 55 HA -0.18 0.37 1.20 -0.75 4.13 4.77 1ab2A5 VAL 55 HB -0.01 -0.03 0.15 -0.04 2.12 2.20 1ab2A5 VAL 55 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1ab2A5 VAL 55 HG23 -0.02 0.04 -0.07 -0.04 0.95 0.86 1ab2A5 TYR 56 H -0.11 0.49 0.32 -0.55 8.29 8.44 1ab2A5 TYR 56 HA -0.00 0.17 0.91 -0.75 4.56 4.88 1ab2A5 TYR 56 HB2 -0.13 -0.03 0.13 -0.04 3.06 2.98 1ab2A5 TYR 56 HB3 0.07 0.01 -0.04 -0.04 2.98 2.97 1ab2A5 TYR 56 HD2 -0.67 -0.00 -0.05 -0.04 7.15 6.39 1ab2A5 TYR 56 HE2 -0.73 0.01 -0.07 -0.04 6.85 6.02 1ab2A5 HIS 57 H 0.25 0.22 0.16 -0.55 8.41 8.49 1ab2A5 HIS 57 HA 0.10 0.28 1.10 -0.75 4.63 5.36 1ab2A5 HIS 57 HB2 0.01 0.01 0.15 -0.04 3.26 3.39 1ab2A5 HIS 57 HB3 0.00 -0.04 0.02 -0.04 3.20 3.14 1ab2A5 HIS 57 HD2 0.03 -0.05 -0.07 -0.04 6.97 6.84 1ab2A5 HIS 57 HE1 0.03 0.10 -0.02 -0.04 7.75 7.82 1ab2A5 TYR 58 H 0.17 0.52 0.19 -0.55 8.29 8.62 1ab2A5 TYR 58 HA 0.02 0.17 0.99 -0.75 4.56 4.99 1ab2A5 TYR 58 HB2 -0.00 -0.06 0.03 -0.04 3.06 2.98 1ab2A5 TYR 58 HB3 -0.02 0.04 -0.00 -0.04 2.98 2.96 1ab2A5 TYR 58 HD2 -0.05 -0.01 -0.13 -0.04 7.15 6.92 1ab2A5 TYR 58 HE2 -0.15 0.01 -0.01 -0.04 6.85 6.66 1ab2A5 ARG 59 H -0.00 0.18 0.13 -0.55 8.46 8.21 1ab2A5 ARG 59 HA 0.05 -0.07 0.66 -0.75 4.34 4.22 1ab2A5 ARG 59 HB2 -0.01 0.01 0.12 -0.04 1.90 1.99 1ab2A5 ARG 59 HB3 0.00 0.11 -0.11 -0.04 1.80 1.76 1ab2A5 ARG 59 HG2 0.01 -0.01 -0.12 -0.04 1.67 1.51 1ab2A5 ARG 59 HG3 0.04 -0.09 -0.05 -0.04 1.67 1.52 1ab2A5 ARG 59 HD2 0.03 -0.02 -0.09 -0.04 3.22 3.10 1ab2A5 ARG 59 HD3 -0.01 0.06 -0.03 -0.04 3.22 3.20 1ab2A5 ILE 60 H 0.02 0.26 0.23 -0.55 8.25 8.21 1ab2A5 ILE 60 HA 0.01 0.14 0.50 -0.75 4.18 4.08 1ab2A5 ILE 60 HB -0.01 -0.00 0.19 -0.04 1.89 2.03 1ab2A5 ILE 60 HG12 0.02 -0.04 -0.08 -0.04 1.49 1.34 1ab2A5 ILE 60 HG13 0.03 0.05 -0.12 -0.04 1.21 1.12 1ab2A5 ILE 60 HG23 0.00 0.03 -0.08 -0.04 0.93 0.84 1ab2A5 ILE 60 HD13 -0.01 0.08 -0.19 -0.04 0.88 0.72 1ab2A5 ASN 61 H -0.04 0.10 0.10 -0.55 8.53 8.14 1ab2A5 ASN 61 HA -0.04 -0.03 0.31 -0.75 4.76 4.24 1ab2A5 ASN 61 HB2 -0.09 0.01 0.28 -0.04 2.88 3.03 1ab2A5 ASN 61 HB3 -0.18 0.12 -0.39 -0.04 2.79 2.30 1ab2A5 ASN 61 HD21 -0.73 0.10 -0.12 -0.04 7.03 6.24 1ab2A5 ASN 61 HD22 -1.35 -0.11 -0.23 -0.04 7.74 6.01 1ab2A5 THR 62 H -0.01 0.18 0.16 -0.55 8.28 8.06 1ab2A5 THR 62 HA 0.07 0.29 1.12 -0.75 4.39 5.11 1ab2A5 THR 62 HB 0.04 0.01 0.04 -0.04 4.32 4.37 1ab2A5 THR 62 HG23 0.05 -0.04 -0.26 -0.04 1.22 0.93 1ab2A5 ALA 63 H 0.23 0.40 0.20 -0.55 8.40 8.69 1ab2A5 ALA 63 HA 0.33 0.18 0.50 -0.75 4.34 4.60 1ab2A5 ALA 63 HB3 0.03 -0.02 0.08 -0.04 1.41 1.45 1ab2A5 SER 64 H 0.04 0.16 0.14 -0.55 8.46 8.26 1ab2A5 SER 64 HA 0.03 0.14 0.30 -0.75 4.49 4.21 1ab2A5 SER 64 HB2 0.01 -0.05 0.14 -0.04 3.95 4.01 1ab2A5 SER 64 HB3 0.00 0.03 -0.03 -0.04 3.93 3.89 1ab2A5 ASP 65 H 0.01 -0.16 -0.69 -0.55 8.40 7.02 1ab2A5 ASP 65 HA 0.00 0.15 0.50 -0.75 4.63 4.53 1ab2A5 ASP 65 HB2 0.00 -0.24 0.06 -0.04 2.71 2.50 1ab2A5 ASP 65 HB3 -0.00 0.06 -0.01 -0.04 2.70 2.70 1ab2A5 GLY 66 H 0.04 -0.11 0.03 -0.55 8.43 7.84 1ab2A5 GLY 66 HA2 0.04 0.13 0.25 -0.51 4.01 3.92 1ab2A5 GLY 66 HA3 0.03 0.18 0.77 -0.51 4.01 4.48 1ab2A5 LYS 67 H 0.05 -0.16 0.10 -0.55 8.42 7.85 1ab2A5 LYS 67 HA 0.05 0.21 0.66 -0.75 4.32 4.49 1ab2A5 LYS 67 HB2 0.05 0.13 -0.19 -0.04 1.87 1.82 1ab2A5 LYS 67 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.71 1ab2A5 LYS 67 HG2 0.03 -0.26 0.12 -0.04 1.46 1.31 1ab2A5 LYS 67 HG3 -0.01 0.04 -0.11 -0.04 1.46 1.34 1ab2A5 LYS 67 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 1ab2A5 LYS 67 HD3 -0.00 0.03 -0.09 -0.04 1.68 1.57 1ab2A5 LYS 67 HE2 0.02 -0.21 -0.31 -0.04 2.99 2.45 1ab2A5 LYS 67 HE3 0.01 0.10 -0.17 -0.04 2.99 2.88 1ab2A5 LEU 68 H 0.10 0.68 0.35 -0.55 8.37 8.95 1ab2A5 LEU 68 HA 0.08 0.29 1.01 -0.75 4.35 4.97 1ab2A5 LEU 68 HB2 0.09 -0.07 0.04 -0.04 1.64 1.66 1ab2A5 LEU 68 HB3 0.05 -0.02 0.01 -0.04 1.64 1.63 1ab2A5 LEU 68 HG 0.04 0.06 -0.19 -0.04 1.64 1.51 1ab2A5 LEU 68 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.73 1ab2A5 LEU 68 HD23 0.00 0.02 -0.10 -0.04 0.89 0.76 1ab2A5 TYR 69 H 0.02 0.57 0.19 -0.55 8.29 8.52 1ab2A5 TYR 69 HA 0.05 0.10 0.96 -0.75 4.56 4.92 1ab2A5 TYR 69 HB2 -0.12 0.20 0.02 -0.04 3.06 3.12 1ab2A5 TYR 69 HB3 -0.05 -0.16 -0.25 -0.04 2.98 2.48 1ab2A5 TYR 69 HD2 -0.01 -0.00 -0.51 -0.04 7.15 6.59 1ab2A5 TYR 69 HE2 -0.00 -0.04 -0.24 -0.04 6.85 6.52 1ab2A5 VAL 70 H 0.26 0.15 0.13 -0.55 8.24 8.23 1ab2A5 VAL 70 HA -0.12 0.16 0.53 -0.75 4.13 3.94 1ab2A5 VAL 70 HB 0.27 -0.01 -0.01 -0.04 2.12 2.34 1ab2A5 VAL 70 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.92 1ab2A5 VAL 70 HG23 0.28 -0.03 -0.07 -0.04 0.95 1.09 1ab2A5 SER 71 H 0.22 0.32 0.05 -0.55 8.46 8.51 1ab2A5 SER 71 HA 0.15 0.27 0.96 -0.75 4.49 5.11 1ab2A5 SER 71 HB2 0.17 0.25 -0.08 -0.04 3.95 4.25 1ab2A5 SER 71 HB3 0.12 -0.20 0.05 -0.04 3.93 3.85 1ab2A5 SER 72 H 0.16 0.25 0.10 -0.55 8.46 8.42 1ab2A5 SER 72 HA -0.14 0.08 0.25 -0.75 4.49 3.93 1ab2A5 SER 72 HB2 -0.06 0.02 0.07 -0.04 3.95 3.93 1ab2A5 SER 72 HB3 0.05 0.04 0.09 -0.04 3.93 4.06 1ab2A5 GLU 73 H 0.03 -0.02 -0.66 -0.55 8.60 7.40 1ab2A5 GLU 73 HA -0.07 0.21 0.78 -0.75 4.29 4.45 1ab2A5 GLU 73 HB2 -0.02 0.03 0.00 -0.04 2.09 2.06 1ab2A5 GLU 73 HB3 -0.02 0.02 0.03 -0.04 1.99 1.98 1ab2A5 GLU 73 HG2 0.02 -0.09 -0.05 -0.04 2.34 2.18 1ab2A5 GLU 73 HG3 0.05 0.01 -0.04 -0.04 2.34 2.31 1ab2A5 SER 74 H -0.02 0.58 -0.28 -0.55 8.46 8.19 1ab2A5 SER 74 HA -0.45 0.19 0.93 -0.75 4.49 4.41 1ab2A5 SER 74 HB2 0.10 -0.14 0.14 -0.04 3.95 4.00 1ab2A5 SER 74 HB3 -0.53 0.04 0.04 -0.04 3.93 3.44 1ab2A5 ARG 75 H -0.63 0.27 0.08 -0.55 8.46 7.63 1ab2A5 ARG 75 HA -0.28 0.16 1.07 -0.75 4.34 4.54 1ab2A5 ARG 75 HB2 -0.20 -0.04 -0.17 -0.04 1.90 1.44 1ab2A5 ARG 75 HB3 -0.10 -0.02 -0.10 -0.04 1.80 1.53 1ab2A5 ARG 75 HG2 -0.23 -0.01 -0.60 -0.04 1.67 0.80 1ab2A5 ARG 75 HG3 -0.25 0.02 -0.12 -0.04 1.67 1.28 1ab2A5 ARG 75 HD2 -0.23 -0.07 -0.10 -0.04 3.22 2.78 1ab2A5 ARG 75 HD3 -0.45 -0.02 -0.14 -0.04 3.22 2.56 1ab2A5 PHE 76 H 0.01 0.91 0.26 -0.55 8.34 8.98 1ab2A5 PHE 76 HA -0.03 0.14 0.86 -0.75 4.62 4.83 1ab2A5 PHE 76 HB2 -0.06 0.05 -0.06 -0.04 3.15 3.04 1ab2A5 PHE 76 HB3 -0.05 -0.13 -0.02 -0.04 3.06 2.82 1ab2A5 PHE 76 HD2 -0.06 0.07 -0.09 -0.04 7.28 7.16 1ab2A5 PHE 76 HE2 -0.18 -0.03 -0.05 -0.04 7.38 7.08 1ab2A5 PHE 76 HZ -0.31 0.01 -0.03 -0.04 7.32 6.94 1ab2A5 ASN 77 H 0.10 0.15 0.18 -0.55 8.53 8.41 1ab2A5 ASN 77 HA 0.05 0.09 0.72 -0.75 4.76 4.87 1ab2A5 ASN 77 HB2 0.04 -0.02 0.12 -0.04 2.88 2.98 1ab2A5 ASN 77 HB3 0.03 0.06 0.01 -0.04 2.79 2.85 1ab2A5 ASN 77 HD21 0.02 -0.02 0.01 -0.04 7.03 7.00 1ab2A5 ASN 77 HD22 -0.00 0.05 -0.06 -0.04 7.74 7.68 1ab2A5 THR 78 H 0.08 0.03 0.07 -0.55 8.28 7.90 1ab2A5 THR 78 HA 0.02 0.29 0.96 -0.75 4.39 4.91 1ab2A5 THR 78 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 1ab2A5 THR 78 HG23 0.03 0.03 -0.11 -0.04 1.22 1.13 1ab2A5 LEU 79 H -0.06 0.28 0.13 -0.55 8.37 8.17 1ab2A5 LEU 79 HA -0.19 0.11 0.32 -0.75 4.35 3.84 1ab2A5 LEU 79 HB2 -0.41 0.06 0.00 -0.04 1.64 1.25 1ab2A5 LEU 79 HB3 -0.19 0.10 0.10 -0.04 1.64 1.61 1ab2A5 LEU 79 HG -0.19 -0.25 0.13 -0.04 1.64 1.28 1ab2A5 LEU 79 HD13 -1.10 0.04 0.01 -0.04 0.93 -0.16 1ab2A5 LEU 79 HD23 -0.05 0.03 0.10 -0.04 0.89 0.92 1ab2A5 ALA 80 H -0.02 0.11 -0.18 -0.55 8.40 7.77 1ab2A5 ALA 80 HA 0.11 0.09 0.35 -0.75 4.34 4.14 1ab2A5 ALA 80 HB3 0.03 0.03 0.07 -0.04 1.41 1.49 1ab2A5 GLU 81 H -0.09 0.07 -0.17 -0.55 8.60 7.86 1ab2A5 GLU 81 HA -0.12 0.04 0.33 -0.75 4.29 3.79 1ab2A5 GLU 81 HB2 0.02 -0.06 0.17 -0.04 2.09 2.19 1ab2A5 GLU 81 HB3 0.20 0.05 0.00 -0.04 1.99 2.20 1ab2A5 GLU 81 HG2 -0.02 -0.00 0.07 -0.04 2.34 2.35 1ab2A5 GLU 81 HG3 0.06 -0.02 0.09 -0.04 2.34 2.42 1ab2A5 LEU 82 H -0.40 0.34 -0.67 -0.55 8.37 7.09 1ab2A5 LEU 82 HA -2.52 -0.00 0.35 -0.75 4.35 1.42 1ab2A5 LEU 82 HB2 -0.29 -0.04 0.06 -0.04 1.64 1.34 1ab2A5 LEU 82 HB3 -0.44 0.18 0.13 -0.04 1.64 1.47 1ab2A5 LEU 82 HG -0.29 -0.06 -0.00 -0.04 1.64 1.25 1ab2A5 LEU 82 HD13 0.13 0.03 -0.15 -0.04 0.93 0.90 1ab2A5 LEU 82 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.67 1ab2A5 VAL 83 H -0.50 0.50 0.02 -0.55 8.24 7.71 1ab2A5 VAL 83 HA -0.29 0.02 0.35 -0.75 4.13 3.45 1ab2A5 VAL 83 HB -0.30 0.10 0.16 -0.04 2.12 2.04 1ab2A5 VAL 83 HG13 0.11 -0.01 -0.25 -0.04 0.97 0.78 1ab2A5 VAL 83 HG23 -1.30 -0.03 -0.07 -0.04 0.95 -0.49 1ab2A5 HIS 84 H -0.07 0.50 -0.13 -0.55 8.41 8.17 1ab2A5 HIS 84 HA -0.01 0.03 0.27 -0.75 4.63 4.16 1ab2A5 HIS 84 HB2 -0.08 -0.05 0.13 -0.04 3.26 3.23 1ab2A5 HIS 84 HB3 -0.00 0.03 0.01 -0.04 3.20 3.19 1ab2A5 HIS 84 HD2 0.05 -0.00 -0.01 -0.04 6.97 6.96 1ab2A5 HIS 84 HE1 0.10 0.02 -0.04 -0.04 7.75 7.79 1ab2A5 HIS 85 H -0.15 0.48 -0.19 -0.55 8.41 8.00 1ab2A5 HIS 85 HA 0.01 0.04 0.51 -0.75 4.63 4.44 1ab2A5 HIS 85 HB2 0.29 -0.02 0.11 -0.04 3.26 3.59 1ab2A5 HIS 85 HB3 -0.22 0.08 0.13 -0.04 3.20 3.15 1ab2A5 HIS 85 HD2 0.10 -0.03 0.08 -0.04 6.97 7.08 1ab2A5 HIS 85 HE1 0.23 -0.11 0.01 -0.04 7.75 7.83 1ab2A5 HIS 86 H -0.31 0.53 -0.11 -0.55 8.41 7.97 1ab2A5 HIS 86 HA -0.22 0.04 0.11 -0.75 4.63 3.81 1ab2A5 HIS 86 HB2 -0.21 0.06 0.12 -0.04 3.26 3.19 1ab2A5 HIS 86 HB3 -0.13 -0.08 0.17 -0.04 3.20 3.13 1ab2A5 HIS 86 HD2 -0.04 0.24 0.09 -0.04 6.97 7.21 1ab2A5 HIS 86 HE1 0.20 -0.08 -0.02 -0.04 7.75 7.80 1ab2A5 SER 87 H -0.10 0.12 -1.44 -0.55 8.46 6.49 1ab2A5 SER 87 HA -0.13 -0.00 0.61 -0.75 4.49 4.21 1ab2A5 SER 87 HB2 -0.05 -0.11 -0.03 -0.04 3.95 3.72 1ab2A5 SER 87 HB3 -0.03 0.08 0.04 -0.04 3.93 3.98 1ab2A5 THR 88 H -0.11 0.17 0.10 -0.55 8.28 7.89 1ab2A5 THR 88 HA -0.06 0.23 0.88 -0.75 4.39 4.69 1ab2A5 THR 88 HB -0.06 0.00 0.08 -0.04 4.32 4.30 1ab2A5 THR 88 HG23 -0.03 -0.01 -0.05 -0.04 1.22 1.09 1ab2A5 VAL 89 H -0.19 0.48 0.17 -0.55 8.24 8.16 1ab2A5 VAL 89 HA -0.08 0.19 0.81 -0.75 4.13 4.29 1ab2A5 VAL 89 HB -0.26 0.02 0.18 -0.04 2.12 2.01 1ab2A5 VAL 89 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 1ab2A5 VAL 89 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.71 1ab2A5 ALA 90 H -0.07 0.27 -0.19 -0.55 8.40 7.86 1ab2A5 ALA 90 HA -0.00 -0.06 0.60 -0.75 4.34 4.12 1ab2A5 ALA 90 HB3 -0.10 0.03 0.13 -0.04 1.41 1.42 1ab2A5 ASP 91 H 0.20 0.46 0.04 -0.55 8.40 8.55 1ab2A5 ASP 91 HA 0.04 0.17 0.40 -0.75 4.63 4.49 1ab2A5 ASP 91 HB2 0.32 0.06 0.01 -0.04 2.71 3.05 1ab2A5 ASP 91 HB3 0.39 -0.08 0.02 -0.04 2.70 2.98 1ab2A5 GLY 92 H -0.32 0.05 -1.05 -0.55 8.43 6.57 1ab2A5 GLY 92 HA2 -0.06 0.19 0.59 -0.51 4.01 4.22 1ab2A5 GLY 92 HA3 -0.15 -0.14 0.16 -0.51 4.01 3.37 1ab2A5 LEU 93 H -0.79 -0.04 0.02 -0.55 8.37 7.01 1ab2A5 LEU 93 HA -0.21 0.04 0.38 -0.75 4.35 3.80 1ab2A5 LEU 93 HB2 -0.10 0.18 -0.12 -0.04 1.64 1.55 1ab2A5 LEU 93 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.48 1ab2A5 LEU 93 HG -0.73 -0.03 0.07 -0.04 1.64 0.90 1ab2A5 LEU 93 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 1ab2A5 LEU 93 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 1ab2A5 ILE 94 H -0.27 -0.00 0.06 -0.55 8.25 7.49 1ab2A5 ILE 94 HA -0.28 0.09 0.31 -0.75 4.18 3.55 1ab2A5 ILE 94 HB -0.01 0.01 0.05 -0.04 1.89 1.91 1ab2A5 ILE 94 HG12 0.07 -0.03 0.01 -0.04 1.49 1.50 1ab2A5 ILE 94 HG13 0.21 0.01 -0.01 -0.04 1.21 1.38 1ab2A5 ILE 94 HG23 -0.66 0.01 0.01 -0.04 0.93 0.25 1ab2A5 ILE 94 HD13 -0.14 0.01 -0.03 -0.04 0.88 0.68 1ab2A5 THR 95 H 0.17 -0.06 -0.08 -0.55 8.28 7.76 1ab2A5 THR 95 HA 0.05 0.19 0.52 -0.75 4.39 4.39 1ab2A5 THR 95 HB 0.09 -0.01 0.03 -0.04 4.32 4.38 1ab2A5 THR 95 HG23 0.11 -0.00 -0.16 -0.04 1.22 1.13 1ab2A5 THR 96 H 0.16 0.17 0.03 -0.55 8.28 8.10 1ab2A5 THR 96 HA -0.01 0.18 0.82 -0.75 4.39 4.63 1ab2A5 THR 96 HB -0.04 0.04 -0.27 -0.04 4.32 4.00 1ab2A5 THR 96 HG23 0.01 0.02 -0.26 -0.04 1.22 0.94 1ab2A5 LEU 97 H -0.33 0.35 0.12 -0.55 8.37 7.96 1ab2A5 LEU 97 HA -3.53 -0.14 0.22 -0.75 4.35 0.15 1ab2A5 LEU 97 HB2 -0.32 0.12 -0.01 -0.04 1.64 1.38 1ab2A5 LEU 97 HB3 -0.50 -0.11 -0.09 -0.04 1.64 0.90 1ab2A5 LEU 97 HG -0.52 -0.02 0.00 -0.04 1.64 1.06 1ab2A5 LEU 97 HD13 -0.22 0.01 -0.20 -0.04 0.93 0.48 1ab2A5 LEU 97 HD23 -0.41 -0.04 -0.09 -0.04 0.89 0.32 1ab2A5 HIS 98 H -0.26 -0.09 0.00 -0.55 8.41 7.51 1ab2A5 HIS 98 HA 0.07 0.30 0.93 -0.75 4.63 5.17 1ab2A5 HIS 98 HB2 0.42 -0.04 -0.01 -0.04 3.26 3.60 1ab2A5 HIS 98 HB3 0.48 0.03 0.15 -0.04 3.20 3.82 1ab2A5 HIS 98 HD2 0.06 -0.02 0.08 -0.04 6.97 7.05 1ab2A5 HIS 98 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.70 1ab2A5 TYR 99 H 0.66 0.19 0.14 -0.55 8.29 8.72 1ab2A5 TYR 99 HA -0.03 0.28 0.88 -0.75 4.56 4.95 1ab2A5 TYR 99 HB2 0.01 0.04 0.10 -0.04 3.06 3.17 1ab2A5 TYR 99 HB3 0.07 0.03 -0.06 -0.04 2.98 2.99 1ab2A5 TYR 99 HD2 0.19 0.07 0.20 -0.04 7.15 7.57 1ab2A5 TYR 99 HE2 0.06 0.02 0.10 -0.04 6.85 6.99 1ab2A5 PRO 100 HA -0.10 0.12 0.55 -0.51 4.44 4.50 1ab2A5 PRO 100 HB2 -0.31 -0.05 0.25 -0.04 2.28 2.13 1ab2A5 PRO 100 HB3 0.58 -0.01 0.07 -0.04 2.02 2.62 1ab2A5 PRO 100 HG2 -0.11 0.05 -0.00 -0.04 2.03 1.92 1ab2A5 PRO 100 HG3 0.25 0.05 -0.06 -0.04 2.03 2.24 1ab2A5 PRO 100 HD2 -0.03 0.16 0.06 -0.04 3.68 3.83 1ab2A5 PRO 100 HD3 0.02 0.23 -0.18 -0.04 3.65 3.69 1ab2A5 ALA 101 H -0.65 0.53 -0.51 -0.55 8.40 7.22 1ab2A5 ALA 101 HA -0.14 0.03 0.27 -0.75 4.34 3.74 1ab2A5 ALA 101 HB3 -0.16 0.04 0.08 -0.04 1.41 1.33 1ab2A5 PRO 102 HA -0.14 0.33 0.56 -0.51 4.44 4.68 1ab2A5 PRO 102 HB2 -0.07 0.11 -0.00 -0.04 2.28 2.28 1ab2A5 PRO 102 HB3 -0.08 0.03 0.13 -0.04 2.02 2.07 1ab2A5 PRO 102 HG2 -0.04 0.01 0.04 -0.04 2.03 2.00 1ab2A5 PRO 102 HG3 -0.05 -0.01 0.07 -0.04 2.03 2.00 1ab2A5 PRO 102 HD2 -0.04 0.06 0.19 -0.04 3.68 3.85 1ab2A5 PRO 102 HD3 -0.07 0.05 0.19 -0.04 3.65 3.78 1ab2A5 LYS 103 H -0.12 0.45 0.05 -0.55 8.42 8.25 1ab2A5 LYS 103 HA -0.17 -0.00 0.46 -0.75 4.32 3.86 1ab2A5 LYS 103 HB2 -0.08 -0.02 0.07 -0.04 1.87 1.79 1ab2A5 LYS 103 HB3 -0.14 0.04 -0.06 -0.04 1.79 1.59 1ab2A5 LYS 103 HG2 -0.15 0.30 -0.24 -0.04 1.46 1.33 1ab2A5 LYS 103 HG3 -0.05 -0.06 -0.24 -0.04 1.46 1.06 1ab2A5 LYS 103 HD2 -0.37 -0.02 -0.12 -0.04 1.69 1.15 1ab2A5 LYS 103 HD3 -0.83 -0.05 -0.20 -0.04 1.68 0.56 1ab2A5 LYS 103 HE2 -1.66 -0.02 -0.08 -0.04 2.99 1.18 1ab2A5 LYS 103 HE3 -0.45 0.02 -0.07 -0.04 2.99 2.46 1ab2A5 ARG 104 H -0.09 0.06 0.15 -0.55 8.46 8.04 1ab2A5 ARG 104 HA -0.04 0.21 0.92 -0.75 4.34 4.68 1ab2A5 ARG 104 HB2 -0.03 0.05 0.01 -0.04 1.90 1.88 1ab2A5 ARG 104 HB3 -0.03 -0.03 0.17 -0.04 1.80 1.86 1ab2A5 ARG 104 HG2 -0.02 -0.01 -0.12 -0.04 1.67 1.48 1ab2A5 ARG 104 HG3 -0.02 -0.03 -0.20 -0.04 1.67 1.39 1ab2A5 ARG 104 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 1ab2A5 ARG 104 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1ab2A5 GLY 105 H -0.05 0.10 0.12 -0.55 8.43 8.05 1ab2A5 GLY 105 HA2 -0.01 0.00 0.58 -0.51 4.01 4.07 1ab2A5 GLY 105 HA3 -0.02 0.38 0.22 -0.51 4.01 4.08 1ab2A5 ILE 106 H 0.02 0.03 0.10 -0.55 8.25 7.86 1ab2A5 ILE 106 HA 0.06 0.19 0.43 -0.75 4.18 4.10 1ab2A5 ILE 106 HB 0.06 -0.18 0.18 -0.04 1.89 1.90 1ab2A5 ILE 106 HG12 0.02 0.04 -0.00 -0.04 1.49 1.51 1ab2A5 ILE 106 HG13 0.02 0.08 -0.01 -0.04 1.21 1.26 1ab2A5 ILE 106 HG23 0.08 0.01 -0.11 -0.04 0.93 0.88 1ab2A5 ILE 106 HD13 0.02 -0.01 0.04 -0.04 0.88 0.89 1ab2A5 HIS 107 H 0.11 -0.12 0.01 -0.55 8.41 7.86 1ab2A5 HIS 107 HA 0.04 0.27 0.57 -0.75 4.63 4.76 1ab2A5 HIS 107 HB2 0.03 -0.06 -0.16 -0.04 3.26 3.03 1ab2A5 HIS 107 HB3 0.04 0.00 -0.04 -0.04 3.20 3.16 1ab2A5 HIS 107 HD2 0.07 0.15 -0.11 -0.04 6.97 7.03 1ab2A5 HIS 107 HE1 0.07 -0.08 -0.01 -0.04 7.75 7.69 1ab2A5 ARG 108 H 0.12 0.08 0.11 -0.55 8.46 8.21 1ab2A5 ARG 108 HA 0.07 0.10 0.32 -0.75 4.34 4.07 1ab2A5 ARG 108 HB2 0.04 -0.12 0.14 -0.04 1.90 1.91 1ab2A5 ARG 108 HB3 0.03 0.09 -0.02 -0.04 1.80 1.85 1ab2A5 ARG 108 HG2 0.03 0.04 0.04 -0.04 1.67 1.75 1ab2A5 ARG 108 HG3 0.05 0.05 0.07 -0.04 1.67 1.80 1ab2A5 ARG 108 HD2 0.06 -0.11 0.12 -0.04 3.22 3.24 1ab2A5 ARG 108 HD3 0.04 0.06 0.04 -0.04 3.22 3.32 1ab2A5 ASP 109 H 0.02 -0.07 -0.30 -0.55 8.40 7.50 1ab2A5 ASP 109 HA -0.01 0.32 0.66 -0.75 4.63 4.84 1ab2A5 ASP 109 HB2 -0.00 -0.10 0.02 -0.04 2.71 2.59 1ab2A5 ASP 109 HB3 -0.01 0.08 0.02 -0.04 2.70 2.74