============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 17 1.000 -9.698 -0.353 -0.453 -99.200 -91.000 PHE 27 1.000 2.654 -1.898 1.743 -99.200 -91.000 PHE 30 1.000 -5.804 3.040 3.221 -99.200 -91.000 TYR 31 0.840 -1.942 10.756 -1.348 -99.200 -91.000 TRP 34 1.040 -5.614 16.458 4.534 -99.200 -91.000 TRP6 34 1.020 -4.475 15.877 6.516 -99.200 -91.000 HIS 37 0.900 6.698 12.340 7.548 -99.200 -91.000 TRP 45 1.040 2.345 4.141 -2.711 -99.200 -91.000 TRP6 45 1.020 2.472 2.488 -1.033 -99.200 -91.000 PHE 53 1.000 7.043 -6.554 -3.994 -99.200 -91.000 TYR 76 0.840 -8.583 -0.372 5.519 -99.200 -91.000 TYR 81 0.840 -4.172 11.289 7.627 -99.200 -91.000 PHE 87 1.000 -5.409 -3.963 2.962 -99.200 -91.000 HIS 96 0.900 6.538 -0.363 7.052 -99.200 -91.000 HIS 106 0.900 12.318 -5.106 -2.572 -99.200 -91.000 PHE 108 1.000 5.199 -4.397 6.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dizA1 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 2dizA1 GLY 1 HA3 0.00 -0.02 0.18 -0.51 4.01 3.67 2dizA1 SER 2 H 0.00 0.04 0.07 -0.55 8.46 8.02 2dizA1 SER 2 HA 0.00 0.02 0.35 -0.75 4.49 4.10 2dizA1 SER 2 HB2 0.00 0.02 0.06 -0.04 3.95 3.99 2dizA1 SER 2 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 2dizA1 SER 3 H 0.00 0.14 0.19 -0.55 8.46 8.25 2dizA1 SER 3 HA 0.00 0.16 0.94 -0.75 4.49 4.84 2dizA1 SER 3 HB2 0.00 -0.04 0.05 -0.04 3.95 3.93 2dizA1 SER 3 HB3 0.00 0.13 -0.01 -0.04 3.93 4.01 2dizA1 GLY 4 H 0.00 0.07 0.10 -0.55 8.43 8.06 2dizA1 GLY 4 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 2dizA1 GLY 4 HA3 0.01 0.14 0.68 -0.51 4.01 4.32 2dizA1 SER 5 H 0.00 0.06 0.15 -0.55 8.46 8.13 2dizA1 SER 5 HA 0.01 0.18 0.75 -0.75 4.49 4.67 2dizA1 SER 5 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 2dizA1 SER 5 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90 2dizA1 SER 6 H 0.01 0.13 0.12 -0.55 8.46 8.18 2dizA1 SER 6 HA 0.01 0.10 0.38 -0.75 4.49 4.22 2dizA1 SER 6 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 2dizA1 SER 6 HB3 0.02 -0.13 -0.00 -0.04 3.93 3.77 2dizA1 GLY 7 H 0.00 0.08 -0.21 -0.55 8.43 7.75 2dizA1 GLY 7 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 2dizA1 GLY 7 HA3 -0.01 0.18 0.48 -0.51 4.01 4.15 2dizA1 THR 8 H -0.00 -0.12 -0.84 -0.55 8.28 6.76 2dizA1 THR 8 HA -0.03 0.27 0.88 -0.75 4.39 4.76 2dizA1 THR 8 HB 0.00 -0.04 -0.03 -0.04 4.32 4.21 2dizA1 THR 8 HG23 -0.01 0.03 -0.21 -0.04 1.22 0.99 2dizA1 VAL 9 H 0.02 0.07 0.06 -0.55 8.24 7.84 2dizA1 VAL 9 HA 0.01 0.26 0.55 -0.75 4.13 4.19 2dizA1 VAL 9 HB 0.10 -0.06 -0.12 -0.04 2.12 2.00 2dizA1 VAL 9 HG13 0.25 -0.04 -0.35 -0.04 0.97 0.79 2dizA1 VAL 9 HG23 0.12 0.02 -0.25 -0.04 0.95 0.81 2dizA1 LEU 10 H 0.08 0.68 0.41 -0.55 8.37 8.99 2dizA1 LEU 10 HA 0.05 0.09 0.88 -0.75 4.35 4.61 2dizA1 LEU 10 HB2 0.05 0.20 0.07 -0.04 1.64 1.92 2dizA1 LEU 10 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.58 2dizA1 LEU 10 HG 0.02 -0.07 0.03 -0.04 1.64 1.58 2dizA1 LEU 10 HD13 0.01 0.02 0.00 -0.04 0.93 0.93 2dizA1 LEU 10 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2dizA1 ALA 11 H 0.06 0.24 0.16 -0.55 8.40 8.31 2dizA1 ALA 11 HA 0.08 0.14 0.71 -0.75 4.34 4.51 2dizA1 ALA 11 HB3 0.06 0.01 0.14 -0.04 1.41 1.57 2dizA1 LEU 12 H 0.07 0.28 0.33 -0.55 8.37 8.51 2dizA1 LEU 12 HA 0.06 0.09 0.49 -0.75 4.35 4.24 2dizA1 LEU 12 HB2 0.12 -0.02 0.04 -0.04 1.64 1.74 2dizA1 LEU 12 HB3 0.10 -0.00 0.02 -0.04 1.64 1.72 2dizA1 LEU 12 HG 0.02 0.05 0.00 -0.04 1.64 1.67 2dizA1 LEU 12 HD13 -0.16 0.00 -0.02 -0.04 0.93 0.71 2dizA1 LEU 12 HD23 -0.00 0.09 -0.02 -0.04 0.89 0.92 2dizA1 THR 13 H 0.10 0.14 0.02 -0.55 8.28 7.99 2dizA1 THR 13 HA 0.07 0.27 0.89 -0.75 4.39 4.86 2dizA1 THR 13 HB 0.04 -0.01 0.16 -0.04 4.32 4.47 2dizA1 THR 13 HG23 0.04 0.10 -0.25 -0.04 1.22 1.07 2dizA1 GLU 14 H 0.03 0.25 0.15 -0.55 8.60 8.49 2dizA1 GLU 14 HA 0.01 0.09 0.37 -0.75 4.29 4.01 2dizA1 GLU 14 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 2dizA1 GLU 14 HB3 -0.02 0.08 0.12 -0.04 1.99 2.14 2dizA1 GLU 14 HG2 -0.08 0.03 0.05 -0.04 2.34 2.29 2dizA1 GLU 14 HG3 -0.04 -0.07 0.11 -0.04 2.34 2.31 2dizA1 ASN 15 H 0.05 -0.10 -0.74 -0.55 8.53 7.20 2dizA1 ASN 15 HA 0.04 0.24 0.76 -0.75 4.76 5.04 2dizA1 ASN 15 HB2 0.03 -0.07 0.04 -0.04 2.88 2.84 2dizA1 ASN 15 HB3 0.03 0.08 -0.04 -0.04 2.79 2.81 2dizA1 ASN 15 HD21 0.02 -0.17 -0.10 -0.04 7.03 6.74 2dizA1 ASN 15 HD22 0.01 0.07 -0.05 -0.04 7.74 7.73 2dizA1 ASN 16 H 0.08 0.05 -0.09 -0.55 8.53 8.02 2dizA1 ASN 16 HA 0.05 0.19 0.84 -0.75 4.76 5.09 2dizA1 ASN 16 HB2 0.02 0.03 0.20 -0.04 2.88 3.09 2dizA1 ASN 16 HB3 0.03 0.11 -0.04 -0.04 2.79 2.85 2dizA1 ASN 16 HD21 0.04 0.06 0.01 -0.04 7.03 7.10 2dizA1 ASN 16 HD22 0.03 0.06 -0.05 -0.04 7.74 7.74 2dizA1 PHE 17 H 0.19 0.16 -0.14 -0.55 8.34 8.00 2dizA1 PHE 17 HA -0.01 0.11 0.72 -0.75 4.62 4.68 2dizA1 PHE 17 HB2 0.01 -0.05 -0.25 -0.04 3.15 2.82 2dizA1 PHE 17 HB3 0.01 -0.02 -0.00 -0.04 3.06 3.01 2dizA1 PHE 17 HD2 -0.00 -0.01 -0.28 -0.04 7.28 6.94 2dizA1 PHE 17 HE2 0.03 0.02 -0.17 -0.04 7.38 7.22 2dizA1 PHE 17 HZ 0.25 0.04 -0.16 -0.04 7.32 7.42 2dizA1 ASP 18 H 0.19 0.06 -0.04 -0.55 8.40 8.06 2dizA1 ASP 18 HA -0.11 0.20 0.51 -0.75 4.63 4.48 2dizA1 ASP 18 HB2 0.06 0.12 -0.03 -0.04 2.71 2.81 2dizA1 ASP 18 HB3 0.20 0.01 0.01 -0.04 2.70 2.88 2dizA1 ASP 19 H 0.02 0.01 -0.13 -0.55 8.40 7.76 2dizA1 ASP 19 HA -0.00 0.13 0.29 -0.75 4.63 4.29 2dizA1 ASP 19 HB2 0.01 -0.11 0.05 -0.04 2.71 2.62 2dizA1 ASP 19 HB3 0.00 0.08 -0.07 -0.04 2.70 2.67 2dizA1 THR 20 H -0.05 0.03 -0.55 -0.55 8.28 7.17 2dizA1 THR 20 HA -0.03 0.07 0.30 -0.75 4.39 3.97 2dizA1 THR 20 HB -0.13 -0.03 0.02 -0.04 4.32 4.14 2dizA1 THR 20 HG23 -0.04 0.02 -0.18 -0.04 1.22 0.97 2dizA1 ILE 21 H -0.22 0.19 -0.20 -0.55 8.25 7.47 2dizA1 ILE 21 HA -0.06 0.05 0.21 -0.75 4.18 3.63 2dizA1 ILE 21 HB -0.16 -0.08 -0.06 -0.04 1.89 1.56 2dizA1 ILE 21 HG12 -0.34 0.02 0.13 -0.04 1.49 1.26 2dizA1 ILE 21 HG13 -0.13 0.15 -0.28 -0.04 1.21 0.91 2dizA1 ILE 21 HG23 -0.62 0.04 0.00 -0.04 0.93 0.32 2dizA1 ILE 21 HD13 -0.40 -0.03 -0.14 -0.04 0.88 0.27 2dizA1 ALA 22 H -0.06 0.12 -1.18 -0.55 8.40 6.73 2dizA1 ALA 22 HA 0.00 -0.08 0.15 -0.75 4.34 3.66 2dizA1 ALA 22 HB3 -0.01 0.00 0.04 -0.04 1.41 1.41 2dizA1 GLU 23 H -0.02 0.56 -0.03 -0.55 8.60 8.58 2dizA1 GLU 23 HA 0.00 -0.04 0.67 -0.75 4.29 4.17 2dizA1 GLU 23 HB2 -0.01 0.06 0.12 -0.04 2.09 2.22 2dizA1 GLU 23 HB3 -0.00 -0.08 0.00 -0.04 1.99 1.86 2dizA1 GLU 23 HG2 -0.00 -0.02 -0.04 -0.04 2.34 2.24 2dizA1 GLU 23 HG3 -0.00 0.11 0.04 -0.04 2.34 2.44 2dizA1 GLY 24 H -0.00 0.03 0.16 -0.55 8.43 8.07 2dizA1 GLY 24 HA2 -0.01 -0.06 0.31 -0.51 4.01 3.75 2dizA1 GLY 24 HA3 -0.01 0.05 0.27 -0.51 4.01 3.80 2dizA1 ILE 25 H -0.04 0.03 0.02 -0.55 8.25 7.70 2dizA1 ILE 25 HA 0.03 0.31 0.84 -0.75 4.18 4.60 2dizA1 ILE 25 HB -0.15 -0.03 0.08 -0.04 1.89 1.75 2dizA1 ILE 25 HG12 -0.03 0.02 -0.03 -0.04 1.49 1.41 2dizA1 ILE 25 HG13 -0.04 -0.10 -0.01 -0.04 1.21 1.01 2dizA1 ILE 25 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 2dizA1 ILE 25 HD13 -0.11 0.01 -0.00 -0.04 0.88 0.74 2dizA1 THR 26 H 0.12 0.57 0.34 -0.55 8.28 8.76 2dizA1 THR 26 HA 0.06 0.18 1.00 -0.75 4.39 4.88 2dizA1 THR 26 HB 0.04 -0.07 0.11 -0.04 4.32 4.36 2dizA1 THR 26 HG23 -0.00 -0.04 -0.26 -0.04 1.22 0.88 2dizA1 PHE 27 H 0.21 0.84 0.31 -0.55 8.34 9.14 2dizA1 PHE 27 HA 0.20 0.10 0.90 -0.75 4.62 5.06 2dizA1 PHE 27 HB2 0.04 0.01 0.10 -0.04 3.15 3.25 2dizA1 PHE 27 HB3 0.03 -0.01 0.20 -0.04 3.06 3.23 2dizA1 PHE 27 HD2 0.06 -0.01 -0.03 -0.04 7.28 7.26 2dizA1 PHE 27 HE2 0.20 -0.07 -0.12 -0.04 7.38 7.35 2dizA1 PHE 27 HZ -0.22 -0.08 -0.07 -0.04 7.32 6.90 2dizA1 ILE 28 H 0.11 0.46 0.36 -0.55 8.25 8.63 2dizA1 ILE 28 HA 0.16 0.25 0.81 -0.75 4.18 4.65 2dizA1 ILE 28 HB -0.08 0.04 0.01 -0.04 1.89 1.81 2dizA1 ILE 28 HG12 -0.11 -0.06 -0.20 -0.04 1.49 1.09 2dizA1 ILE 28 HG13 0.05 0.10 -0.25 -0.04 1.21 1.07 2dizA1 ILE 28 HG23 -0.52 -0.04 -0.24 -0.04 0.93 0.09 2dizA1 ILE 28 HD13 -0.58 0.01 -0.10 -0.04 0.88 0.16 2dizA1 LYS 29 H -0.37 0.19 0.18 -0.55 8.42 7.87 2dizA1 LYS 29 HA -0.70 0.24 1.11 -0.75 4.32 4.23 2dizA1 LYS 29 HB2 -3.54 0.06 -0.09 -0.04 1.87 -1.74 2dizA1 LYS 29 HB3 -1.81 -0.04 0.19 -0.04 1.79 0.09 2dizA1 LYS 29 HG2 -0.68 0.16 -0.09 -0.04 1.46 0.80 2dizA1 LYS 29 HG3 -1.25 -0.03 -0.10 -0.04 1.46 0.05 2dizA1 LYS 29 HD2 -0.35 -0.07 -0.56 -0.04 1.69 0.67 2dizA1 LYS 29 HD3 -0.32 -0.08 -0.26 -0.04 1.68 0.98 2dizA1 LYS 29 HE2 -1.44 0.08 -0.07 -0.04 2.99 1.52 2dizA1 LYS 29 HE3 -0.48 -0.07 -0.10 -0.04 2.99 2.30 2dizA1 PHE 30 H -0.10 0.64 0.25 -0.55 8.34 8.59 2dizA1 PHE 30 HA -0.10 0.33 0.88 -0.75 4.62 4.98 2dizA1 PHE 30 HB2 -0.07 0.01 0.15 -0.04 3.15 3.20 2dizA1 PHE 30 HB3 -0.01 -0.04 -0.03 -0.04 3.06 2.95 2dizA1 PHE 30 HD2 -0.08 0.02 -0.18 -0.04 7.28 7.01 2dizA1 PHE 30 HE2 -0.07 -0.01 -0.19 -0.04 7.38 7.07 2dizA1 PHE 30 HZ -0.20 0.04 -0.17 -0.04 7.32 6.95 2dizA1 TYR 31 H -0.13 0.48 0.35 -0.55 8.29 8.44 2dizA1 TYR 31 HA -0.08 0.15 0.93 -0.75 4.56 4.80 2dizA1 TYR 31 HB2 -0.21 -0.06 0.08 -0.04 3.06 2.83 2dizA1 TYR 31 HB3 -0.25 0.06 -0.16 -0.04 2.98 2.59 2dizA1 TYR 31 HD2 -0.25 0.08 -0.19 -0.04 7.15 6.74 2dizA1 TYR 31 HE2 -0.11 0.01 -0.21 -0.04 6.85 6.50 2dizA1 ALA 32 H -0.26 0.21 0.16 -0.55 8.40 7.97 2dizA1 ALA 32 HA -0.61 0.11 0.95 -0.75 4.34 4.03 2dizA1 ALA 32 HB3 -1.87 -0.00 -0.01 -0.04 1.41 -0.52 2dizA1 PRO 33 HA 0.03 0.15 0.40 -0.51 4.44 4.51 2dizA1 PRO 33 HB2 0.04 0.10 0.08 -0.04 2.28 2.46 2dizA1 PRO 33 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 2dizA1 PRO 33 HG2 0.07 0.09 -0.02 -0.04 2.03 2.14 2dizA1 PRO 33 HG3 -0.03 0.03 0.05 -0.04 2.03 2.05 2dizA1 PRO 33 HD2 -0.24 0.08 0.21 -0.04 3.68 3.69 2dizA1 PRO 33 HD3 -0.34 0.10 0.16 -0.04 3.65 3.52 2dizA1 TRP 34 H -0.75 -0.12 -0.76 -0.55 7.97 5.80 2dizA1 TRP 34 HA -0.02 0.26 0.83 -0.75 4.62 4.94 2dizA1 TRP 34 HB2 -0.05 0.04 0.07 -0.04 3.23 3.25 2dizA1 TRP 34 HB3 -0.05 0.02 -0.04 -0.04 3.23 3.12 2dizA1 TRP 34 HD1 -0.10 -0.00 -0.06 -0.04 7.22 7.02 2dizA1 TRP 34 HE1 -0.21 0.05 -0.09 -0.04 10.20 9.92 2dizA1 TRP 34 HE3 -0.07 0.01 -0.56 -0.04 7.59 6.93 2dizA1 TRP 34 HZ2 -0.71 0.07 -0.07 -0.04 7.44 6.69 2dizA1 TRP 34 HZ3 -0.04 -0.01 -0.04 -0.04 7.13 7.00 2dizA1 TRP 34 HH2 -0.10 0.08 -0.02 -0.04 7.19 7.11 2dizA1 CYS 35 H -0.69 0.21 -0.12 -0.55 8.50 7.35 2dizA1 CYS 35 HA 0.04 0.16 0.69 -0.75 4.58 4.72 2dizA1 CYS 35 HB2 -1.43 -0.01 0.09 -0.04 2.97 1.57 2dizA1 CYS 35 HB3 -0.42 -0.02 0.07 -0.04 2.97 2.55 2dizA1 GLY 36 H 0.06 0.15 0.19 -0.55 8.43 8.28 2dizA1 GLY 36 HA2 0.00 0.24 0.68 -0.51 4.01 4.43 2dizA1 GLY 36 HA3 0.04 0.11 0.35 -0.51 4.01 4.00 2dizA1 HIS 37 H 0.13 0.15 0.15 -0.55 8.41 8.28 2dizA1 HIS 37 HA -0.01 0.11 0.39 -0.75 4.63 4.37 2dizA1 HIS 37 HB2 0.02 0.02 0.18 -0.04 3.26 3.44 2dizA1 HIS 37 HB3 -0.00 0.07 0.05 -0.04 3.20 3.28 2dizA1 HIS 37 HD2 0.01 0.01 0.06 -0.04 6.97 7.00 2dizA1 HIS 37 HE1 -0.01 0.03 0.00 -0.04 7.75 7.73 2dizA1 CYS 38 H 0.02 0.03 -0.57 -0.55 8.50 7.44 2dizA1 CYS 38 HA -0.01 0.06 0.34 -0.75 4.58 4.23 2dizA1 CYS 38 HB2 -0.12 0.18 -0.09 -0.04 2.97 2.90 2dizA1 CYS 38 HB3 -0.11 0.00 -0.02 -0.04 2.97 2.80 2dizA1 LYS 39 H -0.06 0.53 -0.42 -0.55 8.42 7.91 2dizA1 LYS 39 HA -0.11 0.00 0.39 -0.75 4.32 3.85 2dizA1 LYS 39 HB2 -0.06 0.20 0.14 -0.04 1.87 2.11 2dizA1 LYS 39 HB3 -0.05 -0.04 0.06 -0.04 1.79 1.71 2dizA1 LYS 39 HG2 -0.05 -0.05 0.06 -0.04 1.46 1.38 2dizA1 LYS 39 HG3 -0.05 0.10 0.15 -0.04 1.46 1.61 2dizA1 LYS 39 HD2 -0.02 -0.02 0.08 -0.04 1.69 1.69 2dizA1 LYS 39 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.61 2dizA1 LYS 39 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2dizA1 LYS 39 HE3 -0.01 0.23 -0.02 -0.04 2.99 3.15 2dizA1 THR 40 H -0.11 0.44 -0.38 -0.55 8.28 7.67 2dizA1 THR 40 HA -0.08 0.07 0.48 -0.75 4.39 4.11 2dizA1 THR 40 HB -0.26 0.14 0.14 -0.04 4.32 4.30 2dizA1 THR 40 HG23 -0.11 -0.01 0.02 -0.04 1.22 1.08 2dizA1 LEU 41 H -0.07 0.30 -0.21 -0.55 8.37 7.85 2dizA1 LEU 41 HA 0.01 0.07 0.66 -0.75 4.35 4.34 2dizA1 LEU 41 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 2dizA1 LEU 41 HB3 -0.07 0.09 0.04 -0.04 1.64 1.65 2dizA1 LEU 41 HG 0.11 -0.11 -0.04 -0.04 1.64 1.56 2dizA1 LEU 41 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.91 2dizA1 LEU 41 HD23 -0.12 -0.00 -0.09 -0.04 0.89 0.63 2dizA1 ALA 42 H -0.10 0.34 -0.20 -0.55 8.40 7.90 2dizA1 ALA 42 HA -0.18 -0.05 0.27 -0.75 4.34 3.63 2dizA1 ALA 42 HB3 -0.12 0.06 0.08 -0.04 1.41 1.38 2dizA1 PRO 43 HA 0.01 0.07 0.42 -0.51 4.44 4.43 2dizA1 PRO 43 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 2dizA1 PRO 43 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 2dizA1 PRO 43 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 2dizA1 PRO 43 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 2dizA1 PRO 43 HD2 -0.04 0.05 -0.64 -0.04 3.68 3.01 2dizA1 PRO 43 HD3 -0.04 0.16 0.06 -0.04 3.65 3.79 2dizA1 THR 44 H 0.03 0.24 -0.16 -0.55 8.28 7.83 2dizA1 THR 44 HA 0.04 -0.03 0.37 -0.75 4.39 4.02 2dizA1 THR 44 HB 0.10 0.04 0.18 -0.04 4.32 4.59 2dizA1 THR 44 HG23 0.10 -0.02 -0.20 -0.04 1.22 1.06 2dizA1 TRP 45 H 0.25 0.74 -0.12 -0.55 7.97 8.29 2dizA1 TRP 45 HA 0.03 -0.06 0.25 -0.75 4.62 4.09 2dizA1 TRP 45 HB2 -0.06 -0.05 -0.02 -0.04 3.23 3.06 2dizA1 TRP 45 HB3 -0.06 0.13 -0.03 -0.04 3.23 3.23 2dizA1 TRP 45 HD1 -0.04 -0.01 -0.18 -0.04 7.22 6.95 2dizA1 TRP 45 HE1 -0.02 0.10 -0.30 -0.04 10.20 9.94 2dizA1 TRP 45 HE3 0.04 -0.07 -0.09 -0.04 7.59 7.44 2dizA1 TRP 45 HZ2 -0.11 0.30 0.02 -0.04 7.44 7.61 2dizA1 TRP 45 HZ3 0.15 -0.07 -0.11 -0.04 7.13 7.06 2dizA1 TRP 45 HH2 -0.81 -0.03 -0.38 -0.04 7.19 5.93 2dizA1 GLU 46 H 0.12 0.28 -0.42 -0.55 8.60 8.04 2dizA1 GLU 46 HA -0.08 0.22 0.44 -0.75 4.29 4.12 2dizA1 GLU 46 HB2 0.01 0.22 0.24 -0.04 2.09 2.52 2dizA1 GLU 46 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.91 2dizA1 GLU 46 HG2 0.02 -0.06 -0.10 -0.04 2.34 2.16 2dizA1 GLU 46 HG3 0.07 0.03 0.00 -0.04 2.34 2.40 2dizA1 GLU 47 H -0.02 0.47 0.03 -0.55 8.60 8.54 2dizA1 GLU 47 HA -0.06 -0.01 0.37 -0.75 4.29 3.84 2dizA1 GLU 47 HB2 -0.02 0.14 0.22 -0.04 2.09 2.38 2dizA1 GLU 47 HB3 -0.05 -0.06 0.03 -0.04 1.99 1.86 2dizA1 GLU 47 HG2 -0.01 0.14 0.05 -0.04 2.34 2.47 2dizA1 GLU 47 HG3 -0.02 -0.11 0.03 -0.04 2.34 2.20 2dizA1 LEU 48 H -0.10 0.41 -0.30 -0.55 8.37 7.84 2dizA1 LEU 48 HA -0.11 -0.04 0.36 -0.75 4.35 3.80 2dizA1 LEU 48 HB2 -0.10 -0.11 0.03 -0.04 1.64 1.42 2dizA1 LEU 48 HB3 -0.41 0.20 0.09 -0.04 1.64 1.49 2dizA1 LEU 48 HG 0.01 0.07 -0.21 -0.04 1.64 1.47 2dizA1 LEU 48 HD13 0.07 -0.01 -0.20 -0.04 0.93 0.74 2dizA1 LEU 48 HD23 -0.17 -0.02 -0.10 -0.04 0.89 0.55 2dizA1 SER 49 H -0.25 0.40 -0.07 -0.55 8.46 7.99 2dizA1 SER 49 HA -0.10 -0.09 0.31 -0.75 4.49 3.86 2dizA1 SER 49 HB2 -0.08 -0.27 -0.15 -0.04 3.95 3.40 2dizA1 SER 49 HB3 -0.21 0.07 0.21 -0.04 3.93 3.95 2dizA1 LYS 50 H -0.10 0.33 -0.32 -0.55 8.42 7.77 2dizA1 LYS 50 HA -0.06 -0.00 0.49 -0.75 4.32 4.00 2dizA1 LYS 50 HB2 -0.09 0.15 0.17 -0.04 1.87 2.06 2dizA1 LYS 50 HB3 -0.07 -0.13 0.07 -0.04 1.79 1.62 2dizA1 LYS 50 HG2 -0.04 -0.03 0.08 -0.04 1.46 1.42 2dizA1 LYS 50 HG3 -0.06 0.09 0.07 -0.04 1.46 1.52 2dizA1 LYS 50 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.60 2dizA1 LYS 50 HD3 -0.05 -0.08 0.02 -0.04 1.68 1.54 2dizA1 LYS 50 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 2dizA1 LYS 50 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.82 2dizA1 LYS 51 H -0.15 0.32 -0.10 -0.55 8.42 7.94 2dizA1 LYS 51 HA -0.26 -0.11 0.39 -0.75 4.32 3.58 2dizA1 LYS 51 HB2 -0.28 0.20 0.12 -0.04 1.87 1.86 2dizA1 LYS 51 HB3 -0.61 -0.11 0.11 -0.04 1.79 1.15 2dizA1 LYS 51 HG2 -0.19 0.24 0.07 -0.04 1.46 1.53 2dizA1 LYS 51 HG3 -0.24 -0.09 0.05 -0.04 1.46 1.14 2dizA1 LYS 51 HD2 -0.33 0.02 0.04 -0.04 1.69 1.37 2dizA1 LYS 51 HD3 -0.23 -0.08 -0.04 -0.04 1.68 1.29 2dizA1 LYS 51 HE2 -0.43 -0.05 0.01 -0.04 2.99 2.48 2dizA1 LYS 51 HE3 -1.53 0.05 0.07 -0.04 2.99 1.53 2dizA1 GLU 52 H -0.29 0.08 0.22 -0.55 8.60 8.06 2dizA1 GLU 52 HA -0.12 0.25 0.92 -0.75 4.29 4.59 2dizA1 GLU 52 HB2 -0.05 -0.07 0.02 -0.04 2.09 1.94 2dizA1 GLU 52 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 2dizA1 GLU 52 HG2 -0.07 0.33 -0.29 -0.04 2.34 2.27 2dizA1 GLU 52 HG3 -0.10 -0.09 -0.01 -0.04 2.34 2.10 2dizA1 PHE 53 H 0.23 0.21 0.07 -0.55 8.34 8.29 2dizA1 PHE 53 HA 0.00 0.23 0.96 -0.75 4.62 5.05 2dizA1 PHE 53 HB2 -0.02 0.03 0.16 -0.04 3.15 3.28 2dizA1 PHE 53 HB3 -0.07 -0.00 0.01 -0.04 3.06 2.97 2dizA1 PHE 53 HD2 -0.08 -0.00 -0.01 -0.04 7.28 7.15 2dizA1 PHE 53 HE2 -0.06 0.08 -0.09 -0.04 7.38 7.27 2dizA1 PHE 53 HZ -0.05 -0.01 -0.18 -0.04 7.32 7.04 2dizA1 PRO 54 HA 0.04 0.04 0.47 -0.51 4.44 4.48 2dizA1 PRO 54 HB2 0.01 0.03 -0.01 -0.04 2.28 2.28 2dizA1 PRO 54 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2dizA1 PRO 54 HG2 0.01 0.03 0.13 -0.04 2.03 2.16 2dizA1 PRO 54 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2dizA1 PRO 54 HD2 0.01 0.11 0.29 -0.04 3.68 4.05 2dizA1 PRO 54 HD3 0.02 0.21 -0.11 -0.04 3.65 3.73 2dizA1 GLY 55 H 0.03 0.16 0.18 -0.55 8.43 8.25 2dizA1 GLY 55 HA2 0.01 -0.02 0.37 -0.51 4.01 3.86 2dizA1 GLY 55 HA3 0.01 0.12 0.55 -0.51 4.01 4.19 2dizA1 LEU 56 H 0.05 0.18 -0.85 -0.55 8.37 7.20 2dizA1 LEU 56 HA -0.01 0.14 0.75 -0.75 4.35 4.48 2dizA1 LEU 56 HB2 0.06 0.08 -0.06 -0.04 1.64 1.67 2dizA1 LEU 56 HB3 -0.05 -0.08 0.03 -0.04 1.64 1.50 2dizA1 LEU 56 HG 0.04 0.14 -0.26 -0.04 1.64 1.52 2dizA1 LEU 56 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.81 2dizA1 LEU 56 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.62 2dizA1 ALA 57 H -0.04 0.09 0.11 -0.55 8.40 8.02 2dizA1 ALA 57 HA -0.01 0.07 0.40 -0.75 4.34 4.05 2dizA1 ALA 57 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.43 2dizA1 GLY 58 H -0.01 0.08 0.13 -0.55 8.43 8.09 2dizA1 GLY 58 HA2 0.02 0.09 0.39 -0.51 4.01 4.00 2dizA1 GLY 58 HA3 0.00 -0.01 0.38 -0.51 4.01 3.87 2dizA1 VAL 59 H -0.08 0.28 0.43 -0.55 8.24 8.32 2dizA1 VAL 59 HA -0.17 0.16 0.55 -0.75 4.13 3.91 2dizA1 VAL 59 HB -1.08 -0.02 0.13 -0.04 2.12 1.11 2dizA1 VAL 59 HG13 -0.62 -0.03 -0.24 -0.04 0.97 0.03 2dizA1 VAL 59 HG23 -0.59 -0.04 -0.00 -0.04 0.95 0.28 2dizA1 LYS 60 H -0.05 0.75 0.46 -0.55 8.42 9.02 2dizA1 LYS 60 HA 0.01 0.19 0.90 -0.75 4.32 4.67 2dizA1 LYS 60 HB2 0.01 0.02 0.08 -0.04 1.87 1.93 2dizA1 LYS 60 HB3 0.01 -0.12 -0.01 -0.04 1.79 1.63 2dizA1 LYS 60 HG2 0.01 -0.09 -0.07 -0.04 1.46 1.27 2dizA1 LYS 60 HG3 -0.01 0.19 -0.24 -0.04 1.46 1.36 2dizA1 LYS 60 HD2 -0.01 -0.14 -0.10 -0.04 1.69 1.40 2dizA1 LYS 60 HD3 -0.00 -0.07 -0.09 -0.04 1.68 1.48 2dizA1 LYS 60 HE2 -0.01 0.02 -0.18 -0.04 2.99 2.78 2dizA1 LYS 60 HE3 -0.01 0.18 -0.16 -0.04 2.99 2.96 2dizA1 ILE 61 H 0.00 0.18 0.13 -0.55 8.25 8.01 2dizA1 ILE 61 HA 0.04 0.29 1.09 -0.75 4.18 4.85 2dizA1 ILE 61 HB -0.16 -0.04 0.15 -0.04 1.89 1.80 2dizA1 ILE 61 HG12 0.01 0.03 -0.35 -0.04 1.49 1.14 2dizA1 ILE 61 HG13 -0.16 0.03 -0.28 -0.04 1.21 0.76 2dizA1 ILE 61 HG23 -0.85 0.02 -0.06 -0.04 0.93 0.00 2dizA1 ILE 61 HD13 -0.00 0.04 -0.12 -0.04 0.88 0.76 2dizA1 ALA 62 H 0.22 0.60 0.23 -0.55 8.40 8.90 2dizA1 ALA 62 HA 0.16 -0.07 1.14 -0.75 4.34 4.82 2dizA1 ALA 62 HB3 0.06 -0.06 0.08 -0.04 1.41 1.45 2dizA1 GLU 63 H 0.13 0.58 0.40 -0.55 8.60 9.16 2dizA1 GLU 63 HA -0.07 0.00 0.92 -0.75 4.29 4.39 2dizA1 GLU 63 HB2 0.00 0.06 0.10 -0.04 2.09 2.22 2dizA1 GLU 63 HB3 0.32 0.02 -0.26 -0.04 1.99 2.03 2dizA1 GLU 63 HG2 0.14 -0.05 -0.11 -0.04 2.34 2.29 2dizA1 GLU 63 HG3 0.16 -0.05 -0.39 -0.04 2.34 2.01 2dizA1 VAL 64 H -0.20 0.67 0.27 -0.55 8.24 8.43 2dizA1 VAL 64 HA -0.03 0.15 0.89 -0.75 4.13 4.39 2dizA1 VAL 64 HB -0.36 -0.01 -0.07 -0.04 2.12 1.63 2dizA1 VAL 64 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.85 2dizA1 VAL 64 HG23 0.11 0.08 -0.25 -0.04 0.95 0.85 2dizA1 ASP 65 H -0.10 0.16 0.19 -0.55 8.40 8.10 2dizA1 ASP 65 HA -0.57 0.37 0.80 -0.75 4.63 4.49 2dizA1 ASP 65 HB2 -0.13 -0.07 0.21 -0.04 2.71 2.68 2dizA1 ASP 65 HB3 -0.25 -0.09 0.17 -0.04 2.70 2.49 2dizA1 CYS 66 H -0.23 0.59 0.34 -0.55 8.50 8.66 2dizA1 CYS 66 HA 0.07 0.11 0.58 -0.75 4.58 4.58 2dizA1 CYS 66 HB2 0.03 -0.00 -0.03 -0.04 2.97 2.92 2dizA1 CYS 66 HB3 0.24 0.07 0.11 -0.04 2.97 3.35 2dizA1 THR 67 H -0.05 -0.11 -0.40 -0.55 8.28 7.17 2dizA1 THR 67 HA 0.08 0.31 0.92 -0.75 4.39 4.95 2dizA1 THR 67 HB 0.07 0.10 0.03 -0.04 4.32 4.48 2dizA1 THR 67 HG23 0.26 0.02 -0.06 -0.04 1.22 1.40 2dizA1 ALA 68 H -0.02 -0.14 0.02 -0.55 8.40 7.71 2dizA1 ALA 68 HA 0.00 0.31 0.93 -0.75 4.34 4.83 2dizA1 ALA 68 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2dizA1 GLU 69 H -0.01 0.11 0.05 -0.55 8.60 8.21 2dizA1 GLU 69 HA -0.02 0.24 0.88 -0.75 4.29 4.64 2dizA1 GLU 69 HB2 0.01 0.25 0.16 -0.04 2.09 2.47 2dizA1 GLU 69 HB3 -0.03 -0.06 0.19 -0.04 1.99 2.04 2dizA1 GLU 69 HG2 0.01 0.05 0.08 -0.04 2.34 2.43 2dizA1 GLU 69 HG3 -0.00 0.06 -0.09 -0.04 2.34 2.26 2dizA1 ARG 70 H 0.01 0.16 -0.60 -0.55 8.46 7.48 2dizA1 ARG 70 HA 0.04 0.05 0.22 -0.75 4.34 3.89 2dizA1 ARG 70 HB2 0.00 -0.01 -0.08 -0.04 1.90 1.77 2dizA1 ARG 70 HB3 0.01 0.06 -0.11 -0.04 1.80 1.73 2dizA1 ARG 70 HG2 0.06 0.27 -0.06 -0.04 1.67 1.90 2dizA1 ARG 70 HG3 0.03 -0.15 -0.40 -0.04 1.67 1.10 2dizA1 ARG 70 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 2dizA1 ARG 70 HD3 0.03 0.04 0.03 -0.04 3.22 3.27 2dizA1 ASN 71 H -0.02 0.10 -0.42 -0.55 8.53 7.64 2dizA1 ASN 71 HA -0.04 0.06 0.26 -0.75 4.76 4.29 2dizA1 ASN 71 HB2 -0.05 -0.08 -0.00 -0.04 2.88 2.71 2dizA1 ASN 71 HB3 -0.06 0.06 -0.07 -0.04 2.79 2.68 2dizA1 ASN 71 HD21 -0.04 0.02 -0.01 -0.04 7.03 6.97 2dizA1 ASN 71 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.70 2dizA1 ILE 72 H -0.07 0.44 -0.32 -0.55 8.25 7.74 2dizA1 ILE 72 HA -0.17 0.10 0.50 -0.75 4.18 3.86 2dizA1 ILE 72 HB -0.05 -0.04 0.09 -0.04 1.89 1.84 2dizA1 ILE 72 HG12 -0.47 0.04 -0.05 -0.04 1.49 0.96 2dizA1 ILE 72 HG13 -0.19 -0.05 0.03 -0.04 1.21 0.96 2dizA1 ILE 72 HG23 -0.37 0.01 -0.18 -0.04 0.93 0.35 2dizA1 ILE 72 HD13 -0.47 -0.03 -0.11 -0.04 0.88 0.23 2dizA1 CYS 73 H 0.04 0.20 -0.05 -0.55 8.50 8.15 2dizA1 CYS 73 HA -0.24 0.02 0.24 -0.75 4.58 3.84 2dizA1 CYS 73 HB2 0.06 -0.04 0.07 -0.04 2.97 3.02 2dizA1 CYS 73 HB3 0.06 0.10 -0.08 -0.04 2.97 3.01 2dizA1 SER 74 H -0.02 0.66 -0.23 -0.55 8.46 8.33 2dizA1 SER 74 HA -0.02 -0.00 0.28 -0.75 4.49 3.99 2dizA1 SER 74 HB2 -0.04 0.13 -0.09 -0.04 3.95 3.92 2dizA1 SER 74 HB3 -0.04 0.00 -0.10 -0.04 3.93 3.75 2dizA1 LYS 75 H -0.11 0.38 -0.29 -0.55 8.42 7.85 2dizA1 LYS 75 HA -0.14 -0.02 0.41 -0.75 4.32 3.81 2dizA1 LYS 75 HB2 -0.18 0.03 0.20 -0.04 1.87 1.88 2dizA1 LYS 75 HB3 -0.36 0.14 0.18 -0.04 1.79 1.71 2dizA1 LYS 75 HG2 -0.39 -0.00 -0.07 -0.04 1.46 0.96 2dizA1 LYS 75 HG3 -0.20 -0.04 0.06 -0.04 1.46 1.24 2dizA1 LYS 75 HD2 -0.24 -0.04 -0.01 -0.04 1.69 1.36 2dizA1 LYS 75 HD3 -0.79 -0.01 -0.10 -0.04 1.68 0.74 2dizA1 LYS 75 HE2 -0.15 -0.00 -0.02 -0.04 2.99 2.78 2dizA1 LYS 75 HE3 -0.11 -0.02 -0.04 -0.04 2.99 2.78 2dizA1 TYR 76 H -0.11 0.45 -0.38 -0.55 8.29 7.70 2dizA1 TYR 76 HA -0.07 0.12 0.62 -0.75 4.56 4.48 2dizA1 TYR 76 HB2 -0.53 0.02 0.03 -0.04 3.06 2.54 2dizA1 TYR 76 HB3 -0.26 -0.04 0.09 -0.04 2.98 2.72 2dizA1 TYR 76 HD2 -0.14 0.01 -0.18 -0.04 7.15 6.79 2dizA1 TYR 76 HE2 0.38 -0.05 -0.12 -0.04 6.85 7.02 2dizA1 SER 77 H -0.06 0.45 -0.70 -0.55 8.46 7.60 2dizA1 SER 77 HA -0.04 0.05 0.25 -0.75 4.49 4.00 2dizA1 SER 77 HB2 -0.02 0.03 -0.21 -0.04 3.95 3.71 2dizA1 SER 77 HB3 -0.03 -0.08 0.16 -0.04 3.93 3.93 2dizA1 VAL 78 H -0.08 0.33 -0.53 -0.55 8.24 7.41 2dizA1 VAL 78 HA -0.18 0.07 0.48 -0.75 4.13 3.74 2dizA1 VAL 78 HB -0.07 -0.10 -0.05 -0.04 2.12 1.86 2dizA1 VAL 78 HG13 -0.16 -0.03 -0.27 -0.04 0.97 0.47 2dizA1 VAL 78 HG23 -0.37 0.04 -0.07 -0.04 0.95 0.51 2dizA1 ARG 79 H -0.21 0.17 0.26 -0.55 8.46 8.12 2dizA1 ARG 79 HA -0.14 0.17 0.85 -0.75 4.34 4.47 2dizA1 ARG 79 HB2 -0.03 -0.04 0.02 -0.04 1.90 1.82 2dizA1 ARG 79 HB3 -0.05 0.04 -0.15 -0.04 1.80 1.60 2dizA1 ARG 79 HG2 -0.05 0.03 0.00 -0.04 1.67 1.61 2dizA1 ARG 79 HG3 -0.11 -0.01 0.16 -0.04 1.67 1.67 2dizA1 ARG 79 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.09 2dizA1 ARG 79 HD3 -0.07 0.02 -0.57 -0.04 3.22 2.55 2dizA1 GLY 80 H -0.28 0.04 0.12 -0.55 8.43 7.77 2dizA1 GLY 80 HA2 -0.11 0.15 0.93 -0.51 4.01 4.46 2dizA1 GLY 80 HA3 -0.13 0.05 0.34 -0.51 4.01 3.76 2dizA1 TYR 81 H 0.08 0.16 0.05 -0.55 8.29 8.04 2dizA1 TYR 81 HA -0.05 0.14 0.46 -0.75 4.56 4.35 2dizA1 TYR 81 HB2 -0.17 -0.09 -0.01 -0.04 3.06 2.75 2dizA1 TYR 81 HB3 -0.14 -0.05 0.09 -0.04 2.98 2.84 2dizA1 TYR 81 HD2 0.05 0.03 -0.11 -0.04 7.15 7.07 2dizA1 TYR 81 HE2 0.29 0.04 -0.12 -0.04 6.85 7.01 2dizA1 PRO 82 HA 0.07 0.03 0.40 -0.51 4.44 4.43 2dizA1 PRO 82 HB2 -0.09 0.07 -0.07 -0.04 2.28 2.15 2dizA1 PRO 82 HB3 -0.04 -0.05 0.07 -0.04 2.02 1.96 2dizA1 PRO 82 HG2 -0.03 0.07 -0.03 -0.04 2.03 1.99 2dizA1 PRO 82 HG3 0.07 0.03 -0.01 -0.04 2.03 2.08 2dizA1 PRO 82 HD2 -0.10 0.16 0.23 -0.04 3.68 3.94 2dizA1 PRO 82 HD3 0.11 -0.07 0.04 -0.04 3.65 3.68 2dizA1 THR 83 H -0.03 0.31 0.18 -0.55 8.28 8.19 2dizA1 THR 83 HA -0.07 0.21 0.94 -0.75 4.39 4.72 2dizA1 THR 83 HB 0.07 -0.10 0.11 -0.04 4.32 4.37 2dizA1 THR 83 HG23 -0.08 -0.01 0.03 -0.04 1.22 1.12 2dizA1 LEU 84 H -0.08 0.29 0.22 -0.55 8.37 8.26 2dizA1 LEU 84 HA -0.30 0.24 1.14 -0.75 4.35 4.67 2dizA1 LEU 84 HB2 -0.10 -0.04 0.06 -0.04 1.64 1.52 2dizA1 LEU 84 HB3 -0.48 0.08 0.10 -0.04 1.64 1.30 2dizA1 LEU 84 HG -0.17 -0.04 -0.19 -0.04 1.64 1.20 2dizA1 LEU 84 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.68 2dizA1 LEU 84 HD23 -0.41 0.01 -0.17 -0.04 0.89 0.27 2dizA1 LEU 85 H -0.36 0.57 0.31 -0.55 8.37 8.34 2dizA1 LEU 85 HA -0.07 0.11 0.84 -0.75 4.35 4.47 2dizA1 LEU 85 HB2 0.21 -0.06 -0.03 -0.04 1.64 1.72 2dizA1 LEU 85 HB3 -0.44 0.05 -0.03 -0.04 1.64 1.18 2dizA1 LEU 85 HG -0.00 0.03 -0.47 -0.04 1.64 1.16 2dizA1 LEU 85 HD13 -0.23 0.00 -0.10 -0.04 0.93 0.57 2dizA1 LEU 85 HD23 -0.03 0.00 0.08 -0.04 0.89 0.91 2dizA1 LEU 86 H -0.04 0.40 0.34 -0.55 8.37 8.52 2dizA1 LEU 86 HA 0.35 0.19 0.89 -0.75 4.35 5.02 2dizA1 LEU 86 HB2 0.61 0.01 0.08 -0.04 1.64 2.29 2dizA1 LEU 86 HB3 0.17 -0.17 0.21 -0.04 1.64 1.81 2dizA1 LEU 86 HG 0.10 0.03 -0.16 -0.04 1.64 1.57 2dizA1 LEU 86 HD13 0.15 0.01 -0.06 -0.04 0.93 0.99 2dizA1 LEU 86 HD23 0.04 0.02 -0.07 -0.04 0.89 0.83 2dizA1 PHE 87 H 0.22 0.26 0.16 -0.55 8.34 8.43 2dizA1 PHE 87 HA 0.09 0.21 0.72 -0.75 4.62 4.89 2dizA1 PHE 87 HB2 0.02 0.09 0.12 -0.04 3.15 3.33 2dizA1 PHE 87 HB3 0.04 -0.02 -0.24 -0.04 3.06 2.81 2dizA1 PHE 87 HD2 0.08 0.09 -0.24 -0.04 7.28 7.17 2dizA1 PHE 87 HE2 0.18 -0.02 -0.09 -0.04 7.38 7.41 2dizA1 PHE 87 HZ -0.38 -0.02 -0.14 -0.04 7.32 6.74 2dizA1 ARG 88 H 0.13 0.53 0.08 -0.55 8.46 8.65 2dizA1 ARG 88 HA 0.06 0.25 0.86 -0.75 4.34 4.76 2dizA1 ARG 88 HB2 0.02 -0.07 -0.15 -0.04 1.90 1.66 2dizA1 ARG 88 HB3 0.03 0.05 0.10 -0.04 1.80 1.94 2dizA1 ARG 88 HG2 0.01 0.03 -0.22 -0.04 1.67 1.45 2dizA1 ARG 88 HG3 -0.00 -0.05 -0.08 -0.04 1.67 1.50 2dizA1 ARG 88 HD2 -0.03 -0.04 -0.06 -0.04 3.22 3.05 2dizA1 ARG 88 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.16 2dizA1 GLY 89 H 0.05 0.49 -0.02 -0.55 8.43 8.40 2dizA1 GLY 89 HA2 0.03 0.07 0.38 -0.51 4.01 3.97 2dizA1 GLY 89 HA3 0.04 0.14 0.78 -0.51 4.01 4.46 2dizA1 GLY 90 H 0.10 0.01 -0.43 -0.55 8.43 7.57 2dizA1 GLY 90 HA2 0.04 0.03 -0.02 -0.51 4.01 3.56 2dizA1 GLY 90 HA3 0.05 0.20 0.83 -0.51 4.01 4.58 2dizA1 LYS 91 H 0.14 0.12 -0.18 -0.55 8.42 7.95 2dizA1 LYS 91 HA 0.24 0.13 0.83 -0.75 4.32 4.77 2dizA1 LYS 91 HB2 0.10 0.04 -0.05 -0.04 1.87 1.92 2dizA1 LYS 91 HB3 0.12 0.08 -0.02 -0.04 1.79 1.94 2dizA1 LYS 91 HG2 0.09 0.02 -0.49 -0.04 1.46 1.04 2dizA1 LYS 91 HG3 0.07 -0.00 -0.10 -0.04 1.46 1.38 2dizA1 LYS 91 HD2 0.15 -0.04 0.11 -0.04 1.69 1.86 2dizA1 LYS 91 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.69 2dizA1 LYS 91 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.97 2dizA1 LYS 91 HE3 0.08 0.05 -0.00 -0.04 2.99 3.07 2dizA1 LYS 92 H 0.37 0.09 0.09 -0.55 8.42 8.42 2dizA1 LYS 92 HA -0.29 0.23 0.54 -0.75 4.32 4.04 2dizA1 LYS 92 HB2 -0.12 -0.02 0.02 -0.04 1.87 1.72 2dizA1 LYS 92 HB3 0.39 -0.03 0.09 -0.04 1.79 2.20 2dizA1 LYS 92 HG2 0.13 -0.04 0.01 -0.04 1.46 1.52 2dizA1 LYS 92 HG3 0.05 0.05 -0.35 -0.04 1.46 1.17 2dizA1 LYS 92 HD2 0.19 -0.01 -0.06 -0.04 1.69 1.76 2dizA1 LYS 92 HD3 0.18 -0.00 -0.02 -0.04 1.68 1.79 2dizA1 LYS 92 HE2 0.07 0.02 -0.08 -0.04 2.99 2.96 2dizA1 LYS 92 HE3 0.07 -0.02 -0.10 -0.04 2.99 2.89 2dizA1 VAL 93 H -0.19 0.56 0.26 -0.55 8.24 8.31 2dizA1 VAL 93 HA 0.01 0.24 0.88 -0.75 4.13 4.50 2dizA1 VAL 93 HB 0.01 -0.17 0.06 -0.04 2.12 1.99 2dizA1 VAL 93 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 2dizA1 VAL 93 HG23 0.02 0.02 -0.15 -0.04 0.95 0.80 2dizA1 SER 94 H 0.03 0.10 0.25 -0.55 8.46 8.29 2dizA1 SER 94 HA 0.06 0.19 0.62 -0.75 4.49 4.59 2dizA1 SER 94 HB2 0.01 0.15 -0.24 -0.04 3.95 3.82 2dizA1 SER 94 HB3 0.17 -0.07 -0.10 -0.04 3.93 3.90 2dizA1 GLU 95 H 0.11 0.23 0.10 -0.55 8.60 8.48 2dizA1 GLU 95 HA 0.08 0.16 0.95 -0.75 4.29 4.73 2dizA1 GLU 95 HB2 0.05 0.00 0.06 -0.04 2.09 2.16 2dizA1 GLU 95 HB3 0.07 -0.01 0.18 -0.04 1.99 2.18 2dizA1 GLU 95 HG2 0.04 -0.01 -0.19 -0.04 2.34 2.14 2dizA1 GLU 95 HG3 0.02 0.17 0.11 -0.04 2.34 2.60 2dizA1 HIS 96 H 0.13 0.20 0.03 -0.55 8.41 8.22 2dizA1 HIS 96 HA 0.14 0.04 0.34 -0.75 4.63 4.39 2dizA1 HIS 96 HB2 -0.81 0.04 0.03 -0.04 3.26 2.48 2dizA1 HIS 96 HB3 -0.14 -0.02 0.12 -0.04 3.20 3.11 2dizA1 HIS 96 HD2 -0.35 0.06 -0.05 -0.04 6.97 6.58 2dizA1 HIS 96 HE1 0.09 0.18 -0.66 -0.04 7.75 7.31 2dizA1 SER 97 H 0.28 0.23 0.15 -0.55 8.46 8.56 2dizA1 SER 97 HA 0.07 0.14 0.83 -0.75 4.49 4.78 2dizA1 SER 97 HB2 0.05 -0.02 0.14 -0.04 3.95 4.09 2dizA1 SER 97 HB3 0.06 0.06 -0.11 -0.04 3.93 3.89 2dizA1 GLY 98 H 0.21 0.05 -0.21 -0.55 8.43 7.93 2dizA1 GLY 98 HA2 0.10 0.07 0.29 -0.51 4.01 3.95 2dizA1 GLY 98 HA3 0.15 0.16 0.56 -0.51 4.01 4.37 2dizA1 GLY 99 H 0.05 0.18 -0.07 -0.55 8.43 8.05 2dizA1 GLY 99 HA2 0.12 0.10 0.32 -0.51 4.01 4.04 2dizA1 GLY 99 HA3 0.27 0.05 0.47 -0.51 4.01 4.30 2dizA1 ARG 100 H -0.29 0.16 -0.04 -0.55 8.46 7.74 2dizA1 ARG 100 HA -0.09 0.05 0.21 -0.75 4.34 3.76 2dizA1 ARG 100 HB2 0.01 0.26 0.00 -0.04 1.90 2.13 2dizA1 ARG 100 HB3 0.01 0.00 0.15 -0.04 1.80 1.92 2dizA1 ARG 100 HG2 -0.22 0.01 -0.08 -0.04 1.67 1.35 2dizA1 ARG 100 HG3 -0.10 -0.11 -0.27 -0.04 1.67 1.15 2dizA1 ARG 100 HD2 0.03 0.01 -0.05 -0.04 3.22 3.17 2dizA1 ARG 100 HD3 -0.06 -0.03 -0.09 -0.04 3.22 3.00 2dizA1 ASP 101 H 0.10 0.04 -0.18 -0.55 8.40 7.80 2dizA1 ASP 101 HA 0.06 0.29 0.86 -0.75 4.63 5.09 2dizA1 ASP 101 HB2 0.08 -0.24 0.03 -0.04 2.71 2.55 2dizA1 ASP 101 HB3 0.05 0.02 0.05 -0.04 2.70 2.79 2dizA1 LEU 102 H 0.05 0.27 0.10 -0.55 8.37 8.24 2dizA1 LEU 102 HA 0.05 0.13 0.27 -0.75 4.35 4.04 2dizA1 LEU 102 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 2dizA1 LEU 102 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 2dizA1 LEU 102 HG -0.05 -0.00 -0.27 -0.04 1.64 1.29 2dizA1 LEU 102 HD13 -0.06 0.03 -0.06 -0.04 0.93 0.80 2dizA1 LEU 102 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 2dizA1 ASP 103 H 0.05 -0.02 -0.59 -0.55 8.40 7.29 2dizA1 ASP 103 HA 0.07 0.22 0.69 -0.75 4.63 4.85 2dizA1 ASP 103 HB2 0.03 0.07 0.04 -0.04 2.71 2.80 2dizA1 ASP 103 HB3 0.06 -0.09 0.10 -0.04 2.70 2.73 2dizA1 SER 104 H 0.10 0.06 0.02 -0.55 8.46 8.10 2dizA1 SER 104 HA 0.14 0.10 0.34 -0.75 4.49 4.31 2dizA1 SER 104 HB2 0.22 0.16 0.15 -0.04 3.95 4.44 2dizA1 SER 104 HB3 0.13 0.05 0.12 -0.04 3.93 4.19 2dizA1 LEU 105 H 0.17 0.56 -0.81 -0.55 8.37 7.74 2dizA1 LEU 105 HA 0.28 0.04 0.55 -0.75 4.35 4.46 2dizA1 LEU 105 HB2 0.15 0.16 -0.14 -0.04 1.64 1.77 2dizA1 LEU 105 HB3 0.24 0.03 -0.08 -0.04 1.64 1.79 2dizA1 LEU 105 HG 0.17 -0.19 -0.19 -0.04 1.64 1.39 2dizA1 LEU 105 HD13 0.22 0.01 -0.45 -0.04 0.93 0.67 2dizA1 LEU 105 HD23 0.26 0.00 -0.12 -0.04 0.89 1.00 2dizA1 HIS 106 H 0.18 0.32 -0.06 -0.55 8.41 8.30 2dizA1 HIS 106 HA 0.02 0.10 0.50 -0.75 4.63 4.50 2dizA1 HIS 106 HB2 -0.07 0.15 0.25 -0.04 3.26 3.55 2dizA1 HIS 106 HB3 -0.03 -0.05 0.23 -0.04 3.20 3.32 2dizA1 HIS 106 HD2 -0.62 0.03 -0.03 -0.04 6.97 6.31 2dizA1 HIS 106 HE1 -0.13 -0.01 0.06 -0.04 7.75 7.63 2dizA1 ARG 107 H 0.11 0.55 -0.02 -0.55 8.46 8.55 2dizA1 ARG 107 HA -0.09 0.11 0.45 -0.75 4.34 4.05 2dizA1 ARG 107 HB2 -0.00 0.03 -0.01 -0.04 1.90 1.87 2dizA1 ARG 107 HB3 0.04 -0.00 0.01 -0.04 1.80 1.81 2dizA1 ARG 107 HG2 0.06 -0.06 -0.09 -0.04 1.67 1.54 2dizA1 ARG 107 HG3 0.10 -0.03 0.00 -0.04 1.67 1.71 2dizA1 ARG 107 HD2 0.06 -0.00 -0.06 -0.04 3.22 3.18 2dizA1 ARG 107 HD3 0.01 0.05 -0.68 -0.04 3.22 2.56 2dizA1 PHE 108 H 0.16 0.24 -0.43 -0.55 8.34 7.75 2dizA1 PHE 108 HA -0.13 0.04 0.32 -0.75 4.62 4.10 2dizA1 PHE 108 HB2 -0.27 0.14 0.17 -0.04 3.15 3.15 2dizA1 PHE 108 HB3 -0.11 0.08 0.14 -0.04 3.06 3.14 2dizA1 PHE 108 HD2 -0.50 0.05 -0.17 -0.04 7.28 6.62 2dizA1 PHE 108 HE2 -0.08 -0.01 -0.15 -0.04 7.38 7.09 2dizA1 PHE 108 HZ 0.06 -0.00 -0.23 -0.04 7.32 7.11 2dizA1 VAL 109 H 0.12 0.37 -0.32 -0.55 8.24 7.87 2dizA1 VAL 109 HA -0.15 -0.00 0.47 -0.75 4.13 3.69 2dizA1 VAL 109 HB 0.13 0.16 0.07 -0.04 2.12 2.43 2dizA1 VAL 109 HG13 -0.32 -0.01 -0.10 -0.04 0.97 0.50 2dizA1 VAL 109 HG23 -0.27 0.05 0.01 -0.04 0.95 0.69 2dizA1 LEU 110 H -0.05 0.37 -0.20 -0.55 8.37 7.94 2dizA1 LEU 110 HA -0.03 0.01 0.32 -0.75 4.35 3.89 2dizA1 LEU 110 HB2 -0.12 0.03 0.17 -0.04 1.64 1.68 2dizA1 LEU 110 HB3 -0.09 -0.02 0.04 -0.04 1.64 1.53 2dizA1 LEU 110 HG -0.27 0.12 0.12 -0.04 1.64 1.57 2dizA1 LEU 110 HD13 -0.44 -0.03 -0.15 -0.04 0.93 0.27 2dizA1 LEU 110 HD23 -0.07 -0.02 0.07 -0.04 0.89 0.83 2dizA1 SER 111 H -0.15 0.28 -0.71 -0.55 8.46 7.33 2dizA1 SER 111 HA -0.10 0.10 0.64 -0.75 4.49 4.38 2dizA1 SER 111 HB2 -0.16 -0.03 -0.05 -0.04 3.95 3.67 2dizA1 SER 111 HB3 -0.11 -0.07 0.00 -0.04 3.93 3.71 2dizA1 GLN 112 H -0.31 0.37 0.06 -0.55 8.47 8.04 2dizA1 GLN 112 HA -0.20 0.04 0.39 -0.75 4.36 3.84 2dizA1 GLN 112 HB2 -0.27 -0.07 0.19 -0.04 2.15 1.96 2dizA1 GLN 112 HB3 -0.20 -0.05 -0.02 -0.04 2.02 1.71 2dizA1 GLN 112 HG2 -0.81 0.24 0.14 -0.04 2.40 1.93 2dizA1 GLN 112 HG3 -1.07 -0.14 -0.06 -0.04 2.39 1.08 2dizA1 GLN 112 HE21 -0.45 0.03 -0.05 -0.04 6.97 6.45 2dizA1 GLN 112 HE22 -0.23 -0.02 -0.06 -0.04 7.69 7.34 2dizA1 ALA 113 H -0.15 0.53 0.04 -0.55 8.40 8.28 2dizA1 ALA 113 HA -0.08 -0.04 0.30 -0.75 4.34 3.77 2dizA1 ALA 113 HB3 -0.10 -0.04 0.01 -0.04 1.41 1.23 2dizA1 LYS 114 H -0.08 0.14 -0.57 -0.55 8.42 7.35 2dizA1 LYS 114 HA -0.04 -0.11 0.29 -0.75 4.32 3.71 2dizA1 LYS 114 HB2 -0.07 0.26 0.12 -0.04 1.87 2.14 2dizA1 LYS 114 HB3 -0.05 -0.11 -0.04 -0.04 1.79 1.55 2dizA1 LYS 114 HG2 -0.05 -0.01 0.14 -0.04 1.46 1.50 2dizA1 LYS 114 HG3 -0.05 -0.03 0.16 -0.04 1.46 1.50 2dizA1 LYS 114 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.54 2dizA1 LYS 114 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 2dizA1 LYS 114 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.88 2dizA1 LYS 114 HE3 -0.02 -0.06 -0.00 -0.04 2.99 2.86 2dizA1 ASP 115 H -0.03 0.04 0.22 -0.55 8.40 8.08 2dizA1 ASP 115 HA -0.03 0.18 0.96 -0.75 4.63 4.99 2dizA1 ASP 115 HB2 -0.03 0.13 0.12 -0.04 2.71 2.89 2dizA1 ASP 115 HB3 -0.02 -0.09 0.14 -0.04 2.70 2.69 2dizA1 GLU 116 H -0.02 0.24 0.20 -0.55 8.60 8.47 2dizA1 GLU 116 HA -0.02 0.18 0.92 -0.75 4.29 4.62 2dizA1 GLU 116 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 2dizA1 GLU 116 HB3 -0.02 0.05 -0.13 -0.04 1.99 1.85 2dizA1 GLU 116 HG2 -0.02 -0.03 -0.12 -0.04 2.34 2.13 2dizA1 GLU 116 HG3 -0.02 -0.02 -0.05 -0.04 2.34 2.21 2dizA1 LEU 117 H -0.01 0.27 0.06 -0.55 8.37 8.15 2dizA1 LEU 117 HA -0.01 0.18 0.45 -0.75 4.35 4.22 2dizA1 LEU 117 HB2 -0.01 0.00 0.06 -0.04 1.64 1.65 2dizA1 LEU 117 HB3 -0.01 0.13 -0.21 -0.04 1.64 1.52 2dizA1 LEU 117 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 2dizA1 LEU 117 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2dizA1 LEU 117 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78