============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 1 0.900 17.494 2.346 -3.342 -99.200 -91.000 HIS 24 0.900 3.692 -5.450 -11.877 -99.200 -91.000 PHE 25 1.000 9.546 -3.077 -5.787 -99.200 -91.000 PHE 33 1.000 13.881 -10.183 7.801 -99.200 -91.000 HIS 48 0.900 -9.159 6.830 17.630 -99.200 -91.000 TYR 79 0.840 -9.772 3.943 4.031 -99.200 -91.000 TRP 83 1.040 4.405 1.898 -1.905 -99.200 -91.000 TRP6 83 1.020 6.643 2.410 -2.399 -99.200 -91.000 HIS 91 0.900 19.213 6.316 4.318 -99.200 -91.000 PHE 99 1.000 -7.376 4.174 -0.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ot4A31 HIS 1 HA 0.06 -0.09 0.18 -0.75 4.63 4.02 1ot4A31 HIS 1 HB2 0.10 0.18 -0.09 -0.04 3.26 3.42 1ot4A31 HIS 1 HB3 0.13 -0.10 -0.22 -0.04 3.20 2.97 1ot4A31 HIS 1 HD2 0.06 -0.03 0.03 -0.04 6.97 6.98 1ot4A31 HIS 1 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.70 1ot4A31 PRO 2 HA 0.10 0.11 0.58 -0.51 4.44 4.73 1ot4A31 PRO 2 HB2 0.08 -0.01 0.21 -0.04 2.28 2.52 1ot4A31 PRO 2 HB3 0.07 -0.00 0.13 -0.04 2.02 2.18 1ot4A31 PRO 2 HG2 0.08 0.07 0.15 -0.04 2.03 2.29 1ot4A31 PRO 2 HG3 0.09 0.00 0.10 -0.04 2.03 2.18 1ot4A31 PRO 2 HD2 0.17 0.10 0.08 -0.04 3.68 3.99 1ot4A31 PRO 2 HD3 0.24 0.11 0.14 -0.04 3.65 4.10 1ot4A31 LYS 3 H 0.11 0.22 0.19 -0.55 8.42 8.38 1ot4A31 LYS 3 HA 0.43 0.15 0.57 -0.75 4.32 4.72 1ot4A31 LYS 3 HB2 0.17 -0.05 -0.07 -0.04 1.87 1.88 1ot4A31 LYS 3 HB3 0.28 0.01 0.02 -0.04 1.79 2.05 1ot4A31 LYS 3 HG2 0.64 -0.15 0.08 -0.04 1.46 1.99 1ot4A31 LYS 3 HG3 0.28 0.47 0.26 -0.04 1.46 2.43 1ot4A31 LYS 3 HD2 0.13 -0.06 -0.09 -0.04 1.69 1.63 1ot4A31 LYS 3 HD3 0.17 -0.08 0.03 -0.04 1.68 1.76 1ot4A31 LYS 3 HE2 0.03 -0.09 0.06 -0.04 2.99 2.94 1ot4A31 LYS 3 HE3 -0.04 -0.03 0.18 -0.04 2.99 3.05 1ot4A31 LEU 4 H 0.06 0.06 0.01 -0.55 8.37 7.96 1ot4A31 LEU 4 HA -0.20 0.07 0.32 -0.75 4.35 3.79 1ot4A31 LEU 4 HB2 -2.30 0.02 0.15 -0.04 1.64 -0.53 1ot4A31 LEU 4 HB3 -0.62 0.01 0.03 -0.04 1.64 1.01 1ot4A31 LEU 4 HG -1.18 -0.03 -0.12 -0.04 1.64 0.27 1ot4A31 LEU 4 HD13 -0.47 0.00 -0.20 -0.04 0.93 0.22 1ot4A31 LEU 4 HD23 -0.67 -0.07 -0.33 -0.04 0.89 -0.22 1ot4A31 VAL 5 H -0.65 0.07 0.18 -0.55 8.24 7.29 1ot4A31 VAL 5 HA -0.14 0.14 0.44 -0.75 4.13 3.82 1ot4A31 VAL 5 HB -0.27 -0.04 0.16 -0.04 2.12 1.94 1ot4A31 VAL 5 HG13 -0.10 0.01 -0.07 -0.04 0.97 0.77 1ot4A31 VAL 5 HG23 -0.06 0.02 0.11 -0.04 0.95 0.98 1ot4A31 SER 6 H -0.29 0.17 0.05 -0.55 8.46 7.85 1ot4A31 SER 6 HA -0.14 0.27 0.75 -0.75 4.49 4.61 1ot4A31 SER 6 HB2 -0.12 -0.07 -0.08 -0.04 3.95 3.63 1ot4A31 SER 6 HB3 -0.09 0.05 0.04 -0.04 3.93 3.89 1ot4A31 SER 7 H -0.09 0.34 0.18 -0.55 8.46 8.34 1ot4A31 SER 7 HA -0.05 0.01 0.45 -0.75 4.49 4.15 1ot4A31 SER 7 HB2 -0.19 0.33 0.30 -0.04 3.95 4.35 1ot4A31 SER 7 HB3 -0.36 -0.02 0.00 -0.04 3.93 3.51 1ot4A31 THR 8 H -0.04 0.51 -0.12 -0.55 8.28 8.07 1ot4A31 THR 8 HA -0.02 0.15 0.78 -0.75 4.39 4.55 1ot4A31 THR 8 HB 0.01 -0.04 0.05 -0.04 4.32 4.29 1ot4A31 THR 8 HG23 -0.02 0.02 0.06 -0.04 1.22 1.24 1ot4A31 PRO 9 HA -0.04 -0.05 0.73 -0.51 4.44 4.58 1ot4A31 PRO 9 HB2 0.09 0.09 0.03 -0.04 2.28 2.45 1ot4A31 PRO 9 HB3 0.06 0.04 0.05 -0.04 2.02 2.13 1ot4A31 PRO 9 HG2 0.14 -0.03 0.06 -0.04 2.03 2.15 1ot4A31 PRO 9 HG3 0.08 0.09 0.00 -0.04 2.03 2.16 1ot4A31 PRO 9 HD2 0.02 0.10 -0.03 -0.04 3.68 3.73 1ot4A31 PRO 9 HD3 -0.04 0.04 -0.23 -0.04 3.65 3.38 1ot4A31 ALA 10 H 0.03 0.03 0.04 -0.55 8.40 7.96 1ot4A31 ALA 10 HA -0.07 0.13 0.24 -0.75 4.34 3.88 1ot4A31 ALA 10 HB3 -0.34 0.06 -0.11 -0.04 1.41 0.98 1ot4A31 GLU 11 H 0.04 0.06 0.07 -0.55 8.60 8.23 1ot4A31 GLU 11 HA 0.10 -0.03 0.41 -0.75 4.29 4.03 1ot4A31 GLU 11 HB2 0.04 -0.02 0.17 -0.04 2.09 2.25 1ot4A31 GLU 11 HB3 0.05 0.07 0.07 -0.04 1.99 2.13 1ot4A31 GLU 11 HG2 0.07 0.05 0.06 -0.04 2.34 2.48 1ot4A31 GLU 11 HG3 0.11 -0.05 0.12 -0.04 2.34 2.48 1ot4A31 GLY 12 H 0.12 0.18 0.39 -0.55 8.43 8.57 1ot4A31 GLY 12 HA2 0.11 0.09 0.42 -0.51 4.01 4.12 1ot4A31 GLY 12 HA3 0.07 -0.07 0.42 -0.51 4.01 3.91 1ot4A31 SER 13 H 0.17 0.77 -0.29 -0.55 8.46 8.56 1ot4A31 SER 13 HA 0.07 0.08 0.47 -0.75 4.49 4.34 1ot4A31 SER 13 HB2 0.01 -0.07 -0.07 -0.04 3.95 3.78 1ot4A31 SER 13 HB3 0.05 0.03 0.16 -0.04 3.93 4.13 1ot4A31 GLU 14 H 0.07 0.32 0.34 -0.55 8.60 8.78 1ot4A31 GLU 14 HA 0.11 0.18 0.99 -0.75 4.29 4.81 1ot4A31 GLU 14 HB2 0.05 0.02 0.13 -0.04 2.09 2.25 1ot4A31 GLU 14 HB3 0.05 -0.04 -0.01 -0.04 1.99 1.95 1ot4A31 GLU 14 HG2 0.06 -0.08 -0.13 -0.04 2.34 2.14 1ot4A31 GLU 14 HG3 0.08 0.23 -0.30 -0.04 2.34 2.30 1ot4A31 GLY 15 H 0.08 0.22 -0.19 -0.55 8.43 8.00 1ot4A31 GLY 15 HA2 0.04 -0.01 0.33 -0.51 4.01 3.86 1ot4A31 GLY 15 HA3 0.04 0.23 0.71 -0.51 4.01 4.48 1ot4A31 ALA 16 H 0.07 0.44 -0.02 -0.55 8.40 8.34 1ot4A31 ALA 16 HA 0.06 -0.13 0.52 -0.75 4.34 4.02 1ot4A31 ALA 16 HB3 0.02 0.05 -0.15 -0.04 1.41 1.29 1ot4A31 ALA 17 H 0.03 0.09 0.07 -0.55 8.40 8.05 1ot4A31 ALA 17 HA -0.03 0.17 0.53 -0.75 4.34 4.25 1ot4A31 ALA 17 HB3 0.01 0.03 -0.03 -0.04 1.41 1.37 1ot4A31 PRO 18 HA -0.08 0.04 0.49 -0.51 4.44 4.38 1ot4A31 PRO 18 HB2 -0.13 0.08 -0.01 -0.04 2.28 2.19 1ot4A31 PRO 18 HB3 -0.12 -0.02 0.10 -0.04 2.02 1.94 1ot4A31 PRO 18 HG2 -0.35 0.05 0.00 -0.04 2.03 1.70 1ot4A31 PRO 18 HG3 -0.32 0.01 0.16 -0.04 2.03 1.84 1ot4A31 PRO 18 HD2 -0.57 0.04 0.13 -0.04 3.68 3.25 1ot4A31 PRO 18 HD3 -0.43 0.21 0.25 -0.04 3.65 3.63 1ot4A31 ALA 19 H -0.06 0.08 0.15 -0.55 8.40 8.03 1ot4A31 ALA 19 HA -0.04 0.07 0.40 -0.75 4.34 4.01 1ot4A31 ALA 19 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1ot4A31 LYS 20 H -0.06 0.13 0.01 -0.55 8.42 7.95 1ot4A31 LYS 20 HA -0.06 0.17 0.64 -0.75 4.32 4.32 1ot4A31 LYS 20 HB2 -0.03 0.17 0.05 -0.04 1.87 2.01 1ot4A31 LYS 20 HB3 -0.03 0.06 -0.18 -0.04 1.79 1.59 1ot4A31 LYS 20 HG2 -0.04 -0.02 -0.20 -0.04 1.46 1.17 1ot4A31 LYS 20 HG3 -0.03 -0.01 -0.19 -0.04 1.46 1.19 1ot4A31 LYS 20 HD2 -0.02 0.00 -0.12 -0.04 1.69 1.50 1ot4A31 LYS 20 HD3 -0.03 0.00 -0.29 -0.04 1.68 1.33 1ot4A31 LYS 20 HE2 -0.03 -0.11 0.03 -0.04 2.99 2.83 1ot4A31 LYS 20 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.90 1ot4A31 ILE 21 H -0.04 0.68 0.34 -0.55 8.25 8.67 1ot4A31 ILE 21 HA -0.07 0.33 0.89 -0.75 4.18 4.58 1ot4A31 ILE 21 HB -0.01 0.01 0.18 -0.04 1.89 2.03 1ot4A31 ILE 21 HG12 -0.01 -0.17 -0.01 -0.04 1.49 1.26 1ot4A31 ILE 21 HG13 -0.12 0.41 0.05 -0.04 1.21 1.50 1ot4A31 ILE 21 HG23 0.01 -0.05 -0.18 -0.04 0.93 0.67 1ot4A31 ILE 21 HD13 -0.06 0.00 -0.09 -0.04 0.88 0.69 1ot4A31 GLU 22 H -0.05 0.31 -0.32 -0.55 8.60 8.00 1ot4A31 GLU 22 HA -0.08 0.30 1.08 -0.75 4.29 4.84 1ot4A31 GLU 22 HB2 -0.02 0.22 0.08 -0.04 2.09 2.33 1ot4A31 GLU 22 HB3 0.00 -0.14 -0.05 -0.04 1.99 1.75 1ot4A31 GLU 22 HG2 -0.09 0.08 0.11 -0.04 2.34 2.40 1ot4A31 GLU 22 HG3 -0.03 0.05 -0.08 -0.04 2.34 2.23 1ot4A31 LEU 23 H -0.19 0.77 0.33 -0.55 8.37 8.73 1ot4A31 LEU 23 HA -0.19 0.02 0.86 -0.75 4.35 4.29 1ot4A31 LEU 23 HB2 -0.09 -0.09 -0.11 -0.04 1.64 1.31 1ot4A31 LEU 23 HB3 -0.18 0.07 -0.00 -0.04 1.64 1.49 1ot4A31 LEU 23 HG -0.11 -0.10 -1.07 -0.04 1.64 0.32 1ot4A31 LEU 23 HD13 -0.04 -0.00 -0.29 -0.04 0.93 0.56 1ot4A31 LEU 23 HD23 -0.41 0.02 -0.05 -0.04 0.89 0.40 1ot4A31 HIS 24 H -0.22 0.52 0.45 -0.55 8.41 8.61 1ot4A31 HIS 24 HA -0.02 0.14 0.98 -0.75 4.63 4.98 1ot4A31 HIS 24 HB2 -0.16 0.14 -0.04 -0.04 3.26 3.16 1ot4A31 HIS 24 HB3 -0.10 -0.09 0.00 -0.04 3.20 2.97 1ot4A31 HIS 24 HD2 -0.08 -0.08 -0.33 -0.04 6.97 6.43 1ot4A31 HIS 24 HE1 -0.03 0.01 -0.00 -0.04 7.75 7.68 1ot4A31 PHE 25 H 0.15 0.18 -0.01 -0.55 8.34 8.12 1ot4A31 PHE 25 HA -0.05 -0.04 0.74 -0.75 4.62 4.53 1ot4A31 PHE 25 HB2 -0.06 0.35 0.06 -0.04 3.15 3.46 1ot4A31 PHE 25 HB3 -0.04 -0.07 -0.13 -0.04 3.06 2.78 1ot4A31 PHE 25 HD2 -0.11 -0.01 -0.19 -0.04 7.28 6.94 1ot4A31 PHE 25 HE2 -0.18 0.01 -0.09 -0.04 7.38 7.08 1ot4A31 PHE 25 HZ -0.23 -0.01 -0.09 -0.04 7.32 6.95 1ot4A31 SER 26 H 0.01 0.18 0.13 -0.55 8.46 8.23 1ot4A31 SER 26 HA 0.04 0.10 0.47 -0.75 4.49 4.35 1ot4A31 SER 26 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.00 1ot4A31 SER 26 HB3 0.01 0.08 0.01 -0.04 3.93 3.99 1ot4A31 GLU 27 H 0.15 -0.06 -0.70 -0.55 8.60 7.44 1ot4A31 GLU 27 HA 0.04 0.26 0.94 -0.75 4.29 4.77 1ot4A31 GLU 27 HB2 0.04 0.08 0.09 -0.04 2.09 2.27 1ot4A31 GLU 27 HB3 0.05 0.01 -0.05 -0.04 1.99 1.96 1ot4A31 GLU 27 HG2 0.13 -0.07 -0.01 -0.04 2.34 2.35 1ot4A31 GLU 27 HG3 0.23 -0.05 -0.04 -0.04 2.34 2.44 1ot4A31 ASN 28 H 0.04 0.16 -0.28 -0.55 8.53 7.92 1ot4A31 ASN 28 HA -0.01 0.01 0.30 -0.75 4.76 4.31 1ot4A31 ASN 28 HB2 0.02 0.02 0.09 -0.04 2.88 2.96 1ot4A31 ASN 28 HB3 0.00 0.04 0.03 -0.04 2.79 2.82 1ot4A31 ASN 28 HD21 -0.02 0.11 -0.47 -0.04 7.03 6.61 1ot4A31 ASN 28 HD22 -0.03 -0.02 -0.12 -0.04 7.74 7.53 1ot4A31 LEU 29 H -0.10 0.07 0.18 -0.55 8.37 7.98 1ot4A31 LEU 29 HA -0.03 0.06 0.56 -0.75 4.35 4.18 1ot4A31 LEU 29 HB2 -0.04 0.22 -0.19 -0.04 1.64 1.59 1ot4A31 LEU 29 HB3 -0.10 0.08 0.13 -0.04 1.64 1.72 1ot4A31 LEU 29 HG -0.01 -0.06 0.22 -0.04 1.64 1.74 1ot4A31 LEU 29 HD13 0.01 0.00 0.09 -0.04 0.93 0.99 1ot4A31 LEU 29 HD23 -0.00 0.02 0.18 -0.04 0.89 1.04 1ot4A31 VAL 30 H -0.07 -0.06 0.08 -0.55 8.24 7.65 1ot4A31 VAL 30 HA -0.07 0.06 0.39 -0.75 4.13 3.75 1ot4A31 VAL 30 HB -0.04 0.05 -0.45 -0.04 2.12 1.63 1ot4A31 VAL 30 HG13 -0.06 -0.04 -0.13 -0.04 0.97 0.70 1ot4A31 VAL 30 HG23 -0.04 -0.00 0.02 -0.04 0.95 0.88 1ot4A31 THR 31 H -0.08 0.11 0.08 -0.55 8.28 7.84 1ot4A31 THR 31 HA -0.10 0.18 0.50 -0.75 4.39 4.21 1ot4A31 THR 31 HB -0.07 -0.01 0.03 -0.04 4.32 4.23 1ot4A31 THR 31 HG23 -0.08 0.00 0.08 -0.04 1.22 1.18 1ot4A31 GLN 32 H -0.05 0.74 -0.59 -0.55 8.47 8.02 1ot4A31 GLN 32 HA 0.01 -0.07 0.28 -0.75 4.36 3.82 1ot4A31 GLN 32 HB2 0.01 0.28 0.13 -0.04 2.15 2.53 1ot4A31 GLN 32 HB3 0.10 -0.03 -0.02 -0.04 2.02 2.02 1ot4A31 GLN 32 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.39 1ot4A31 GLN 32 HG3 0.14 -0.05 -0.04 -0.04 2.39 2.39 1ot4A31 GLN 32 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 1ot4A31 GLN 32 HE22 -0.03 -0.06 -0.06 -0.04 7.69 7.50 1ot4A31 PHE 33 H -0.21 0.05 0.29 -0.55 8.34 7.92 1ot4A31 PHE 33 HA -0.00 -0.00 0.40 -0.75 4.62 4.26 1ot4A31 PHE 33 HB2 -0.00 0.06 -0.35 -0.04 3.15 2.83 1ot4A31 PHE 33 HB3 0.00 -0.01 0.21 -0.04 3.06 3.22 1ot4A31 PHE 33 HD2 -0.00 -0.00 -0.03 -0.04 7.28 7.20 1ot4A31 PHE 33 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.32 1ot4A31 PHE 33 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 1ot4A31 SER 34 H 0.02 0.42 -0.97 -0.55 8.46 7.39 1ot4A31 SER 34 HA 0.09 0.19 0.90 -0.75 4.49 4.91 1ot4A31 SER 34 HB2 0.06 0.10 0.31 -0.04 3.95 4.39 1ot4A31 SER 34 HB3 0.02 0.11 -0.05 -0.04 3.93 3.98 1ot4A31 GLY 35 H 0.10 0.66 0.36 -0.55 8.43 9.00 1ot4A31 GLY 35 HA2 0.06 -0.02 0.30 -0.51 4.01 3.84 1ot4A31 GLY 35 HA3 0.06 0.11 0.52 -0.51 4.01 4.19 1ot4A31 ALA 36 H 0.08 0.22 0.19 -0.55 8.40 8.35 1ot4A31 ALA 36 HA 0.16 0.25 0.92 -0.75 4.34 4.91 1ot4A31 ALA 36 HB3 0.21 -0.04 -0.12 -0.04 1.41 1.43 1ot4A31 LYS 37 H 0.11 0.73 0.25 -0.55 8.42 8.95 1ot4A31 LYS 37 HA 0.07 0.05 0.66 -0.75 4.32 4.35 1ot4A31 LYS 37 HB2 0.04 0.01 -0.06 -0.04 1.87 1.83 1ot4A31 LYS 37 HB3 0.04 -0.01 -0.04 -0.04 1.79 1.75 1ot4A31 LYS 37 HG2 0.05 0.08 0.26 -0.04 1.46 1.81 1ot4A31 LYS 37 HG3 0.05 0.01 -0.18 -0.04 1.46 1.29 1ot4A31 LYS 37 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1ot4A31 LYS 37 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 1ot4A31 LYS 37 HE2 0.03 0.04 0.08 -0.04 2.99 3.09 1ot4A31 LYS 37 HE3 0.03 0.03 0.09 -0.04 2.99 3.10 1ot4A31 LEU 38 H 0.08 0.17 0.12 -0.55 8.37 8.19 1ot4A31 LEU 38 HA 0.14 0.14 0.90 -0.75 4.35 4.77 1ot4A31 LEU 38 HB2 0.14 0.00 -0.05 -0.04 1.64 1.69 1ot4A31 LEU 38 HB3 0.11 -0.04 0.04 -0.04 1.64 1.71 1ot4A31 LEU 38 HG 0.22 -0.02 -0.40 -0.04 1.64 1.40 1ot4A31 LEU 38 HD13 0.38 -0.00 -0.17 -0.04 0.93 1.10 1ot4A31 LEU 38 HD23 0.12 0.01 -0.14 -0.04 0.89 0.84 1ot4A31 VAL 39 H 0.12 0.44 0.27 -0.55 8.24 8.51 1ot4A31 VAL 39 HA 0.04 0.17 1.09 -0.75 4.13 4.68 1ot4A31 VAL 39 HB -0.03 0.00 -0.15 -0.04 2.12 1.90 1ot4A31 VAL 39 HG13 0.01 -0.03 -0.35 -0.04 0.97 0.56 1ot4A31 VAL 39 HG23 -0.01 -0.04 0.11 -0.04 0.95 0.97 1ot4A31 MET 40 H -0.06 0.95 0.33 -0.55 8.47 9.14 1ot4A31 MET 40 HA -0.78 0.08 0.96 -0.75 4.52 4.03 1ot4A31 MET 40 HB2 -0.12 -0.05 0.06 -0.04 2.15 1.99 1ot4A31 MET 40 HB3 -0.16 0.06 0.25 -0.04 2.03 2.14 1ot4A31 MET 40 HG2 -0.86 0.07 -0.03 -0.04 2.63 1.77 1ot4A31 MET 40 HG3 -0.59 -0.01 0.03 -0.04 2.56 1.95 1ot4A31 MET 40 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08 1ot4A31 THR 41 H -0.35 0.14 0.16 -0.55 8.28 7.69 1ot4A31 THR 41 HA -0.17 0.41 0.64 -0.75 4.39 4.51 1ot4A31 THR 41 HB -0.11 -0.07 -0.09 -0.04 4.32 4.00 1ot4A31 THR 41 HG23 -0.13 -0.02 -0.15 -0.04 1.22 0.88 1ot4A31 ALA 42 H -0.27 0.36 -0.29 -0.55 8.40 7.66 1ot4A31 ALA 42 HA -0.15 -0.00 0.65 -0.75 4.34 4.08 1ot4A31 ALA 42 HB3 -0.17 -0.01 0.21 -0.04 1.41 1.40 1ot4A31 MET 43 H -0.05 0.02 0.14 -0.55 8.47 8.02 1ot4A31 MET 43 HA -0.03 0.03 0.33 -0.75 4.52 4.09 1ot4A31 MET 43 HB2 -0.01 -0.02 -0.06 -0.04 2.15 2.02 1ot4A31 MET 43 HB3 -0.02 -0.02 0.10 -0.04 2.03 2.05 1ot4A31 MET 43 HG2 -0.03 -0.07 0.10 -0.04 2.63 2.59 1ot4A31 MET 43 HG3 -0.01 0.10 -0.15 -0.04 2.56 2.45 1ot4A31 MET 43 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 1ot4A31 PRO 44 HA -0.01 0.16 0.37 -0.51 4.44 4.45 1ot4A31 PRO 44 HB2 -0.00 -0.09 0.08 -0.04 2.28 2.23 1ot4A31 PRO 44 HB3 -0.01 0.04 0.09 -0.04 2.02 2.09 1ot4A31 PRO 44 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1ot4A31 PRO 44 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 1ot4A31 PRO 44 HD2 -0.02 0.09 0.13 -0.04 3.68 3.84 1ot4A31 PRO 44 HD3 -0.03 0.17 0.16 -0.04 3.65 3.92 1ot4A31 GLY 45 H -0.00 0.13 0.01 -0.55 8.43 8.03 1ot4A31 GLY 45 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 1ot4A31 GLY 45 HA3 0.00 0.25 0.60 -0.51 4.01 4.35 1ot4A31 MET 46 H 0.02 0.40 -0.59 -0.55 8.47 7.76 1ot4A31 MET 46 HA -0.00 0.13 0.67 -0.75 4.52 4.58 1ot4A31 MET 46 HB2 -0.02 0.03 -0.04 -0.04 2.15 2.07 1ot4A31 MET 46 HB3 -0.03 0.04 0.11 -0.04 2.03 2.10 1ot4A31 MET 46 HG2 -0.01 0.16 0.08 -0.04 2.63 2.82 1ot4A31 MET 46 HG3 -0.02 -0.02 -0.17 -0.04 2.56 2.31 1ot4A31 MET 46 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 1ot4A31 GLU 47 H 0.02 0.08 -0.14 -0.55 8.60 8.02 1ot4A31 GLU 47 HA 0.03 -0.06 0.33 -0.75 4.29 3.84 1ot4A31 GLU 47 HB2 0.02 -0.04 -0.04 -0.04 2.09 1.99 1ot4A31 GLU 47 HB3 0.05 0.13 0.10 -0.04 1.99 2.23 1ot4A31 GLU 47 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 1ot4A31 GLU 47 HG3 0.01 -0.02 0.03 -0.04 2.34 2.33 1ot4A31 HIS 48 H 0.06 -0.05 -0.17 -0.55 8.41 7.70 1ot4A31 HIS 48 HA -0.02 0.11 0.36 -0.75 4.63 4.33 1ot4A31 HIS 48 HB2 -0.02 0.16 -0.48 -0.04 3.26 2.89 1ot4A31 HIS 48 HB3 -0.02 0.01 0.11 -0.04 3.20 3.25 1ot4A31 HIS 48 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 1ot4A31 HIS 48 HE1 -0.01 -0.06 0.06 -0.04 7.75 7.70 1ot4A31 SER 49 H -0.03 -0.02 0.06 -0.55 8.46 7.93 1ot4A31 SER 49 HA -0.06 0.34 0.54 -0.75 4.49 4.56 1ot4A31 SER 49 HB2 -0.05 0.11 -0.09 -0.04 3.95 3.89 1ot4A31 SER 49 HB3 -0.04 -0.19 0.12 -0.04 3.93 3.78 1ot4A31 PRO 50 HA -0.11 0.05 0.43 -0.51 4.44 4.30 1ot4A31 PRO 50 HB2 -0.08 0.02 -0.04 -0.04 2.28 2.15 1ot4A31 PRO 50 HB3 -0.07 0.01 0.01 -0.04 2.02 1.93 1ot4A31 PRO 50 HG2 -0.08 0.05 0.06 -0.04 2.03 2.02 1ot4A31 PRO 50 HG3 -0.06 0.03 0.04 -0.04 2.03 2.00 1ot4A31 PRO 50 HD2 -0.09 -0.04 0.10 -0.04 3.68 3.61 1ot4A31 PRO 50 HD3 -0.06 0.07 0.16 -0.04 3.65 3.78 1ot4A31 MET 51 H -0.12 0.25 0.05 -0.55 8.47 8.11 1ot4A31 MET 51 HA -0.12 0.11 0.83 -0.75 4.52 4.58 1ot4A31 MET 51 HB2 -0.11 0.24 0.05 -0.04 2.15 2.29 1ot4A31 MET 51 HB3 -0.06 0.00 -0.03 -0.04 2.03 1.90 1ot4A31 MET 51 HG2 -0.25 0.02 0.05 -0.04 2.63 2.40 1ot4A31 MET 51 HG3 -0.22 0.12 -0.27 -0.04 2.56 2.14 1ot4A31 MET 51 HE3 -0.02 0.01 0.05 -0.04 2.10 2.10 1ot4A31 ALA 52 H -0.04 0.15 0.13 -0.55 8.40 8.09 1ot4A31 ALA 52 HA 0.01 0.06 0.67 -0.75 4.34 4.32 1ot4A31 ALA 52 HB3 0.00 0.02 0.10 -0.04 1.41 1.48 1ot4A31 VAL 53 H 0.05 0.55 0.44 -0.55 8.24 8.73 1ot4A31 VAL 53 HA 0.05 0.21 0.91 -0.75 4.13 4.55 1ot4A31 VAL 53 HB 0.13 -0.02 -0.08 -0.04 2.12 2.12 1ot4A31 VAL 53 HG13 0.10 0.02 -0.25 -0.04 0.97 0.80 1ot4A31 VAL 53 HG23 0.12 0.01 -0.02 -0.04 0.95 1.02 1ot4A31 LYS 54 H 0.05 0.17 0.11 -0.55 8.42 8.20 1ot4A31 LYS 54 HA 0.03 0.21 0.93 -0.75 4.32 4.74 1ot4A31 LYS 54 HB2 0.03 -0.02 0.21 -0.04 1.87 2.05 1ot4A31 LYS 54 HB3 0.03 0.02 0.12 -0.04 1.79 1.91 1ot4A31 LYS 54 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 1ot4A31 LYS 54 HG3 0.03 0.01 -0.17 -0.04 1.46 1.29 1ot4A31 LYS 54 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1ot4A31 LYS 54 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 1ot4A31 LYS 54 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 1ot4A31 LYS 54 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1ot4A31 ALA 55 H 0.04 0.31 0.15 -0.55 8.40 8.35 1ot4A31 ALA 55 HA 0.03 -0.06 1.08 -0.75 4.34 4.63 1ot4A31 ALA 55 HB3 0.05 0.02 -0.06 -0.04 1.41 1.38 1ot4A31 ALA 56 H 0.02 0.41 0.13 -0.55 8.40 8.42 1ot4A31 ALA 56 HA 0.02 0.18 0.93 -0.75 4.34 4.72 1ot4A31 ALA 56 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 1ot4A31 VAL 57 H 0.01 0.23 0.19 -0.55 8.24 8.11 1ot4A31 VAL 57 HA 0.01 0.14 1.08 -0.75 4.13 4.60 1ot4A31 VAL 57 HB 0.02 -0.00 0.01 -0.04 2.12 2.11 1ot4A31 VAL 57 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 1ot4A31 VAL 57 HG23 0.01 0.01 0.07 -0.04 0.95 0.99 1ot4A31 SER 58 H -0.01 0.67 0.34 -0.55 8.46 8.91 1ot4A31 SER 58 HA -0.02 0.19 0.96 -0.75 4.49 4.86 1ot4A31 SER 58 HB2 -0.02 0.08 0.00 -0.04 3.95 3.97 1ot4A31 SER 58 HB3 -0.02 -0.04 0.16 -0.04 3.93 3.98 1ot4A31 GLY 59 H -0.03 0.15 0.18 -0.55 8.43 8.18 1ot4A31 GLY 59 HA2 -0.05 0.16 1.02 -0.51 4.01 4.62 1ot4A31 GLY 59 HA3 -0.04 0.06 0.26 -0.51 4.01 3.77 1ot4A31 GLY 60 H -0.07 0.84 0.06 -0.55 8.43 8.71 1ot4A31 GLY 60 HA2 -0.04 0.15 0.59 -0.51 4.01 4.21 1ot4A31 GLY 60 HA3 -0.06 0.01 0.30 -0.51 4.01 3.74 1ot4A31 GLY 61 H -0.03 0.39 -0.45 -0.55 8.43 7.79 1ot4A31 GLY 61 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 1ot4A31 GLY 61 HA3 -0.01 0.12 0.60 -0.51 4.01 4.21 1ot4A31 ASP 62 H -0.02 0.42 -0.27 -0.55 8.40 7.98 1ot4A31 ASP 62 HA -0.01 0.25 0.74 -0.75 4.63 4.85 1ot4A31 ASP 62 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 1ot4A31 ASP 62 HB3 0.00 -0.21 0.08 -0.04 2.70 2.53 1ot4A31 PRO 63 HA -0.04 0.18 0.41 -0.51 4.44 4.48 1ot4A31 PRO 63 HB2 -0.04 -0.10 0.10 -0.04 2.28 2.19 1ot4A31 PRO 63 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 1ot4A31 PRO 63 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 1ot4A31 PRO 63 HG3 -0.02 0.10 0.07 -0.04 2.03 2.14 1ot4A31 PRO 63 HD2 -0.01 0.08 0.20 -0.04 3.68 3.90 1ot4A31 PRO 63 HD3 -0.02 0.24 0.25 -0.04 3.65 4.08 1ot4A31 LYS 64 H -0.01 -0.02 -0.60 -0.55 8.42 7.24 1ot4A31 LYS 64 HA 0.01 0.11 0.68 -0.75 4.32 4.36 1ot4A31 LYS 64 HB2 0.08 0.33 0.16 -0.04 1.87 2.40 1ot4A31 LYS 64 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1ot4A31 LYS 64 HG2 0.03 -0.17 0.04 -0.04 1.46 1.32 1ot4A31 LYS 64 HG3 0.08 -0.02 -0.13 -0.04 1.46 1.35 1ot4A31 LYS 64 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1ot4A31 LYS 64 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1ot4A31 LYS 64 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 1ot4A31 LYS 64 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1ot4A31 THR 65 H -0.02 0.03 -0.15 -0.55 8.28 7.59 1ot4A31 THR 65 HA -0.19 0.18 0.95 -0.75 4.39 4.56 1ot4A31 THR 65 HB -0.07 -0.03 0.20 -0.04 4.32 4.37 1ot4A31 THR 65 HG23 -0.42 0.02 0.01 -0.04 1.22 0.79 1ot4A31 MET 66 H -0.16 0.49 0.15 -0.55 8.47 8.40 1ot4A31 MET 66 HA -0.07 0.18 1.03 -0.75 4.52 4.91 1ot4A31 MET 66 HB2 -0.00 -0.02 -0.12 -0.04 2.15 1.96 1ot4A31 MET 66 HB3 -0.04 -0.03 -0.17 -0.04 2.03 1.74 1ot4A31 MET 66 HG2 -0.02 -0.02 -0.19 -0.04 2.63 2.35 1ot4A31 MET 66 HG3 -0.03 0.11 -0.11 -0.04 2.56 2.49 1ot4A31 MET 66 HE3 -0.04 0.02 -0.52 -0.04 2.10 1.52 1ot4A31 VAL 67 H -0.05 0.82 0.26 -0.55 8.24 8.72 1ot4A31 VAL 67 HA -0.06 0.17 0.71 -0.75 4.13 4.20 1ot4A31 VAL 67 HB -0.07 -0.02 -0.35 -0.04 2.12 1.64 1ot4A31 VAL 67 HG13 -0.04 -0.02 -0.38 -0.04 0.97 0.49 1ot4A31 VAL 67 HG23 -0.04 0.00 -0.15 -0.04 0.95 0.72 1ot4A31 ILE 68 H -0.02 0.45 0.11 -0.55 8.25 8.23 1ot4A31 ILE 68 HA 0.00 0.16 1.01 -0.75 4.18 4.60 1ot4A31 ILE 68 HB 0.02 -0.06 0.06 -0.04 1.89 1.86 1ot4A31 ILE 68 HG12 0.08 -0.04 -0.18 -0.04 1.49 1.30 1ot4A31 ILE 68 HG13 0.04 0.09 -0.06 -0.04 1.21 1.23 1ot4A31 ILE 68 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 1ot4A31 ILE 68 HD13 0.04 -0.02 -0.29 -0.04 0.88 0.57 1ot4A31 THR 69 H 0.00 0.62 0.30 -0.55 8.28 8.66 1ot4A31 THR 69 HA -0.02 0.24 0.99 -0.75 4.39 4.86 1ot4A31 THR 69 HB -0.01 -0.05 -0.06 -0.04 4.32 4.16 1ot4A31 THR 69 HG23 -0.01 0.02 -0.15 -0.04 1.22 1.04 1ot4A31 PRO 70 HA 0.02 -0.17 0.74 -0.51 4.44 4.52 1ot4A31 PRO 70 HB2 0.01 0.30 0.02 -0.04 2.28 2.58 1ot4A31 PRO 70 HB3 0.03 -0.10 0.03 -0.04 2.02 1.94 1ot4A31 PRO 70 HG2 -0.02 0.15 0.10 -0.04 2.03 2.22 1ot4A31 PRO 70 HG3 -0.01 -0.03 0.02 -0.04 2.03 1.97 1ot4A31 PRO 70 HD2 -0.02 0.25 0.29 -0.04 3.68 4.16 1ot4A31 PRO 70 HD3 -0.02 0.09 0.11 -0.04 3.65 3.80 1ot4A31 ALA 71 H 0.02 0.22 0.41 -0.55 8.40 8.50 1ot4A31 ALA 71 HA 0.01 0.07 0.45 -0.75 4.34 4.12 1ot4A31 ALA 71 HB3 0.01 0.00 0.09 -0.04 1.41 1.47 1ot4A31 SER 72 H 0.02 0.06 -0.06 -0.55 8.46 7.93 1ot4A31 SER 72 HA 0.02 0.20 0.84 -0.75 4.49 4.80 1ot4A31 SER 72 HB2 0.03 -0.08 0.10 -0.04 3.95 3.96 1ot4A31 SER 72 HB3 0.04 0.09 -0.08 -0.04 3.93 3.94 1ot4A31 PRO 73 HA -0.01 0.13 0.51 -0.51 4.44 4.56 1ot4A31 PRO 73 HB2 0.01 0.03 -0.11 -0.04 2.28 2.16 1ot4A31 PRO 73 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1ot4A31 PRO 73 HG2 0.02 -0.00 0.05 -0.04 2.03 2.06 1ot4A31 PRO 73 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 1ot4A31 PRO 73 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 1ot4A31 PRO 73 HD3 0.01 0.18 0.23 -0.04 3.65 4.04 1ot4A31 LEU 74 H -0.03 0.19 0.11 -0.55 8.37 8.09 1ot4A31 LEU 74 HA -0.10 0.06 0.62 -0.75 4.35 4.18 1ot4A31 LEU 74 HB2 -0.09 -0.01 0.10 -0.04 1.64 1.60 1ot4A31 LEU 74 HB3 -0.29 0.03 -0.05 -0.04 1.64 1.29 1ot4A31 LEU 74 HG -0.06 0.08 -0.01 -0.04 1.64 1.61 1ot4A31 LEU 74 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.75 1ot4A31 LEU 74 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.62 1ot4A31 THR 75 H 0.03 0.14 0.13 -0.55 8.28 8.04 1ot4A31 THR 75 HA 0.03 0.11 0.64 -0.75 4.39 4.42 1ot4A31 THR 75 HB 0.07 -0.07 0.13 -0.04 4.32 4.40 1ot4A31 THR 75 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 1ot4A31 ALA 76 H 0.06 0.06 0.10 -0.55 8.40 8.08 1ot4A31 ALA 76 HA 0.08 -0.04 0.24 -0.75 4.34 3.87 1ot4A31 ALA 76 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1ot4A31 GLY 77 H 0.08 0.58 0.38 -0.55 8.43 8.92 1ot4A31 GLY 77 HA2 0.02 -0.03 0.36 -0.51 4.01 3.86 1ot4A31 GLY 77 HA3 0.06 0.18 0.94 -0.51 4.01 4.68 1ot4A31 THR 78 H -0.16 0.18 0.14 -0.55 8.28 7.90 1ot4A31 THR 78 HA -0.09 0.23 0.99 -0.75 4.39 4.76 1ot4A31 THR 78 HB -0.13 0.17 -0.01 -0.04 4.32 4.31 1ot4A31 THR 78 HG23 -0.11 0.01 -0.06 -0.04 1.22 1.02 1ot4A31 TYR 79 H -0.38 0.67 0.36 -0.55 8.29 8.39 1ot4A31 TYR 79 HA -0.20 -0.04 1.00 -0.75 4.56 4.57 1ot4A31 TYR 79 HB2 -1.71 0.06 -0.03 -0.04 3.06 1.33 1ot4A31 TYR 79 HB3 -0.13 -0.02 -0.04 -0.04 2.98 2.75 1ot4A31 TYR 79 HD2 -0.18 -0.08 -0.50 -0.04 7.15 6.35 1ot4A31 TYR 79 HE2 -0.01 0.06 -0.26 -0.04 6.85 6.60 1ot4A31 LYS 80 H 0.03 0.74 0.35 -0.55 8.42 8.99 1ot4A31 LYS 80 HA 0.10 0.15 0.90 -0.75 4.32 4.72 1ot4A31 LYS 80 HB2 -0.02 0.04 -0.13 -0.04 1.87 1.71 1ot4A31 LYS 80 HB3 -0.01 0.02 0.09 -0.04 1.79 1.85 1ot4A31 LYS 80 HG2 0.02 -0.05 -0.34 -0.04 1.46 1.05 1ot4A31 LYS 80 HG3 -0.01 0.00 -0.12 -0.04 1.46 1.29 1ot4A31 LYS 80 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.56 1ot4A31 LYS 80 HD3 -0.03 -0.02 -0.25 -0.04 1.68 1.34 1ot4A31 LYS 80 HE2 -0.07 -0.01 -0.12 -0.04 2.99 2.74 1ot4A31 LYS 80 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.82 1ot4A31 VAL 81 H 0.22 0.63 0.08 -0.55 8.24 8.63 1ot4A31 VAL 81 HA 0.15 0.16 0.86 -0.75 4.13 4.56 1ot4A31 VAL 81 HB 0.23 -0.02 0.19 -0.04 2.12 2.48 1ot4A31 VAL 81 HG13 0.18 -0.01 -0.23 -0.04 0.97 0.87 1ot4A31 VAL 81 HG23 0.29 -0.01 -0.12 -0.04 0.95 1.07 1ot4A31 ASP 82 H 0.06 0.65 0.35 -0.55 8.40 8.91 1ot4A31 ASP 82 HA -0.18 0.08 0.97 -0.75 4.63 4.75 1ot4A31 ASP 82 HB2 -0.02 -0.03 0.13 -0.04 2.71 2.76 1ot4A31 ASP 82 HB3 -0.11 0.04 0.05 -0.04 2.70 2.64 1ot4A31 TRP 83 H -0.58 0.75 0.47 -0.55 7.97 8.06 1ot4A31 TRP 83 HA 0.05 0.12 1.12 -0.75 4.62 5.15 1ot4A31 TRP 83 HB2 0.08 0.02 -0.08 -0.04 3.23 3.21 1ot4A31 TRP 83 HB3 0.06 -0.07 -0.16 -0.04 3.23 3.01 1ot4A31 TRP 83 HD1 0.05 -0.00 -0.16 -0.04 7.22 7.07 1ot4A31 TRP 83 HE1 0.03 -0.00 -0.23 -0.04 10.20 9.96 1ot4A31 TRP 83 HE3 0.11 0.09 -0.78 -0.04 7.59 6.97 1ot4A31 TRP 83 HZ2 0.05 0.00 -0.16 -0.04 7.44 7.29 1ot4A31 TRP 83 HZ3 0.12 0.03 -0.37 -0.04 7.13 6.87 1ot4A31 TRP 83 HH2 0.04 0.00 -0.01 -0.04 7.19 7.18 1ot4A31 ARG 84 H 0.36 0.74 0.36 -0.55 8.46 9.37 1ot4A31 ARG 84 HA 0.38 0.08 0.90 -0.75 4.34 4.94 1ot4A31 ARG 84 HB2 0.12 -0.03 0.07 -0.04 1.90 2.02 1ot4A31 ARG 84 HB3 0.12 0.07 0.00 -0.04 1.80 1.95 1ot4A31 ARG 84 HG2 0.02 0.00 -0.03 -0.04 1.67 1.62 1ot4A31 ARG 84 HG3 -0.03 0.08 0.19 -0.04 1.67 1.87 1ot4A31 ARG 84 HD2 -0.04 -0.01 -0.35 -0.04 3.22 2.77 1ot4A31 ARG 84 HD3 0.05 0.00 -0.26 -0.04 3.22 2.97 1ot4A31 ALA 85 H 0.39 0.41 0.07 -0.55 8.40 8.71 1ot4A31 ALA 85 HA 0.05 0.09 1.01 -0.75 4.34 4.74 1ot4A31 ALA 85 HB3 0.00 -0.02 -0.02 -0.04 1.41 1.33 1ot4A31 VAL 86 H 0.04 0.15 0.12 -0.55 8.24 8.00 1ot4A31 VAL 86 HA 0.09 -0.01 0.72 -0.75 4.13 4.18 1ot4A31 VAL 86 HB 0.08 0.33 0.07 -0.04 2.12 2.56 1ot4A31 VAL 86 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.89 1ot4A31 VAL 86 HG23 0.08 0.00 -0.10 -0.04 0.95 0.89 1ot4A31 SER 87 H 0.09 0.29 0.20 -0.55 8.46 8.49 1ot4A31 SER 87 HA 0.04 0.10 0.69 -0.75 4.49 4.57 1ot4A31 SER 87 HB2 0.03 0.03 -0.15 -0.04 3.95 3.82 1ot4A31 SER 87 HB3 0.15 0.10 -0.04 -0.04 3.93 4.10 1ot4A31 SER 88 H 0.05 0.04 0.14 -0.55 8.46 8.15 1ot4A31 SER 88 HA 0.04 -0.01 0.34 -0.75 4.49 4.10 1ot4A31 SER 88 HB2 0.05 -0.01 0.15 -0.04 3.95 4.10 1ot4A31 SER 88 HB3 0.04 0.02 -0.02 -0.04 3.93 3.94 1ot4A31 ASP 89 H 0.03 -0.05 0.15 -0.55 8.40 7.98 1ot4A31 ASP 89 HA 0.02 -0.09 0.38 -0.75 4.63 4.18 1ot4A31 ASP 89 HB2 0.04 0.06 -0.48 -0.04 2.71 2.29 1ot4A31 ASP 89 HB3 0.02 0.24 0.12 -0.04 2.70 3.04 1ot4A31 THR 90 H 0.03 -0.02 0.13 -0.55 8.28 7.87 1ot4A31 THR 90 HA 0.01 0.12 0.51 -0.75 4.39 4.28 1ot4A31 THR 90 HB 0.01 -0.05 0.10 -0.04 4.32 4.34 1ot4A31 THR 90 HG23 0.09 0.02 -0.07 -0.04 1.22 1.22 1ot4A31 HIS 91 H -0.06 -0.00 0.11 -0.55 8.41 7.91 1ot4A31 HIS 91 HA 0.01 -0.03 0.42 -0.75 4.63 4.27 1ot4A31 HIS 91 HB2 -0.04 -0.03 -0.34 -0.04 3.26 2.82 1ot4A31 HIS 91 HB3 -0.03 0.16 0.18 -0.04 3.20 3.46 1ot4A31 HIS 91 HD2 -0.02 -0.07 -0.03 -0.04 6.97 6.80 1ot4A31 HIS 91 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 1ot4A31 PRO 92 HA 0.17 0.17 0.48 -0.51 4.44 4.75 1ot4A31 PRO 92 HB2 0.10 0.07 -0.04 -0.04 2.28 2.37 1ot4A31 PRO 92 HB3 0.08 -0.04 0.11 -0.04 2.02 2.13 1ot4A31 PRO 92 HG2 0.04 0.03 -0.07 -0.04 2.03 1.98 1ot4A31 PRO 92 HG3 0.02 0.01 0.01 -0.04 2.03 2.03 1ot4A31 PRO 92 HD2 -0.01 0.08 0.12 -0.04 3.68 3.83 1ot4A31 PRO 92 HD3 -0.03 -0.04 0.16 -0.04 3.65 3.69 1ot4A31 ILE 93 H 0.18 0.42 0.19 -0.55 8.25 8.48 1ot4A31 ILE 93 HA 0.24 0.29 0.87 -0.75 4.18 4.82 1ot4A31 ILE 93 HB 0.27 -0.00 0.15 -0.04 1.89 2.27 1ot4A31 ILE 93 HG12 -0.08 -0.04 -0.17 -0.04 1.49 1.16 1ot4A31 ILE 93 HG13 0.32 0.01 -0.30 -0.04 1.21 1.21 1ot4A31 ILE 93 HG23 0.34 -0.02 -0.25 -0.04 0.93 0.95 1ot4A31 ILE 93 HD13 0.04 0.04 -0.11 -0.04 0.88 0.80 1ot4A31 THR 94 H 0.13 0.42 0.19 -0.55 8.28 8.48 1ot4A31 THR 94 HA -0.01 0.11 1.01 -0.75 4.39 4.75 1ot4A31 THR 94 HB -0.11 -0.02 0.05 -0.04 4.32 4.20 1ot4A31 THR 94 HG23 0.05 0.06 -0.38 -0.04 1.22 0.91 1ot4A31 GLY 95 H -0.87 0.86 0.46 -0.55 8.43 8.33 1ot4A31 GLY 95 HA2 -0.69 0.11 0.62 -0.51 4.01 3.54 1ot4A31 GLY 95 HA3 -2.41 -0.02 0.36 -0.51 4.01 1.44 1ot4A31 SER 96 H -0.45 0.26 0.25 -0.55 8.46 7.98 1ot4A31 SER 96 HA -0.40 0.26 1.08 -0.75 4.49 4.67 1ot4A31 SER 96 HB2 -0.10 -0.03 -0.11 -0.04 3.95 3.67 1ot4A31 SER 96 HB3 -0.12 -0.01 -0.13 -0.04 3.93 3.63 1ot4A31 VAL 97 H 0.07 0.64 0.15 -0.55 8.24 8.55 1ot4A31 VAL 97 HA 0.14 0.16 0.98 -0.75 4.13 4.65 1ot4A31 VAL 97 HB 0.25 0.02 0.15 -0.04 2.12 2.50 1ot4A31 VAL 97 HG13 0.15 0.02 -0.27 -0.04 0.97 0.83 1ot4A31 VAL 97 HG23 0.44 0.02 -0.30 -0.04 0.95 1.07 1ot4A31 THR 98 H 0.10 0.16 0.12 -0.55 8.28 8.10 1ot4A31 THR 98 HA 0.13 0.22 0.96 -0.75 4.39 4.95 1ot4A31 THR 98 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 1ot4A31 THR 98 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.15 1ot4A31 PHE 99 H -0.08 0.71 0.44 -0.55 8.34 8.87 1ot4A31 PHE 99 HA 0.05 -0.04 0.51 -0.75 4.62 4.38 1ot4A31 PHE 99 HB2 0.03 0.27 0.22 -0.04 3.15 3.64 1ot4A31 PHE 99 HB3 0.05 0.16 -0.21 -0.04 3.06 3.02 1ot4A31 PHE 99 HD2 0.05 0.19 -0.23 -0.04 7.28 7.25 1ot4A31 PHE 99 HE2 -0.05 -0.06 -0.22 -0.04 7.38 7.01 1ot4A31 PHE 99 HZ -0.32 -0.01 -0.15 -0.04 7.32 6.80 1ot4A31 LYS 100 H 0.17 0.29 -0.07 -0.55 8.42 8.25 1ot4A31 LYS 100 HA -0.05 0.25 1.11 -0.75 4.32 4.87 1ot4A31 LYS 100 HB2 0.05 -0.07 0.06 -0.04 1.87 1.87 1ot4A31 LYS 100 HB3 0.04 -0.01 0.06 -0.04 1.79 1.84 1ot4A31 LYS 100 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1ot4A31 LYS 100 HG3 -0.03 0.08 0.04 -0.04 1.46 1.51 1ot4A31 LYS 100 HD2 0.00 -0.16 -0.50 -0.04 1.69 0.99 1ot4A31 LYS 100 HD3 0.02 0.02 -0.13 -0.04 1.68 1.55 1ot4A31 LYS 100 HE2 -0.03 0.03 -0.08 -0.04 2.99 2.87 1ot4A31 LYS 100 HE3 -0.02 -0.02 -0.13 -0.04 2.99 2.78 1ot4A31 VAL 101 H 0.07 0.69 0.28 -0.55 8.24 8.74 1ot4A31 VAL 101 HA 0.11 0.02 0.60 -0.75 4.13 4.10 1ot4A31 VAL 101 HB 0.11 0.03 -0.05 -0.04 2.12 2.17 1ot4A31 VAL 101 HG13 0.06 -0.05 -0.34 -0.04 0.97 0.60 1ot4A31 VAL 101 HG23 0.23 0.06 -0.60 -0.04 0.95 0.60 1ot4A31 LYS 102 H 0.06 0.32 -0.56 -0.55 8.42 7.68 1ot4A31 LYS 102 HA 0.04 0.18 0.79 -0.75 4.32 4.57 1ot4A31 LYS 102 HB2 0.03 0.28 0.20 -0.04 1.87 2.34 1ot4A31 LYS 102 HB3 0.03 -0.01 0.10 -0.04 1.79 1.86 1ot4A31 LYS 102 HG2 0.04 0.01 -0.37 -0.04 1.46 1.09 1ot4A31 LYS 102 HG3 0.04 -0.10 -0.12 -0.04 1.46 1.23 1ot4A31 LYS 102 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1ot4A31 LYS 102 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1ot4A31 LYS 102 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 1ot4A31 LYS 102 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.86