============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 -27.388 41.465 4.397 -99.200 -91.000 PHE 18 1.000 -20.573 39.832 8.994 -99.200 -91.000 TYR 36 0.840 -41.570 41.643 13.758 -99.200 -91.000 HIS 40 0.900 -28.066 31.342 4.390 -99.200 -91.000 PHE 49 1.000 -18.581 42.761 -8.544 -99.200 -91.000 HIS 62 0.900 -35.060 38.467 -0.253 -99.200 -91.000 TYR 75 0.840 -32.390 49.721 4.089 -99.200 -91.000 TYR 95 0.840 -23.122 43.928 -8.942 -99.200 -91.000 TYR 98 0.840 -31.004 47.337 -1.093 -99.200 -91.000 TYR 99 0.840 -34.909 40.458 -4.274 -99.200 -91.000 TRP 108 1.040 -45.204 34.655 11.193 -99.200 -91.000 TRP6 108 1.020 -44.272 34.500 13.363 -99.200 -91.000 PHE 113 1.000 -45.365 37.938 9.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mifA1 PRO 2 HA 0.03 -0.20 0.22 -0.51 4.44 3.97 1mifA1 PRO 2 HB2 -0.01 0.01 0.05 -0.04 2.28 2.28 1mifA1 PRO 2 HB3 -0.02 0.20 0.12 -0.04 2.02 2.28 1mifA1 PRO 2 HG2 -0.09 -0.16 0.06 -0.04 2.03 1.80 1mifA1 PRO 2 HG3 -0.07 -0.02 -0.05 -0.04 2.03 1.86 1mifA1 PRO 2 HD2 -0.03 -0.02 -0.05 -0.04 3.68 3.55 1mifA1 PRO 2 HD3 -0.01 -0.00 -0.12 -0.04 3.65 3.48 1mifA1 MET 3 H 0.07 -0.21 0.27 -0.55 8.47 8.05 1mifA1 MET 3 HA 0.09 0.05 0.51 -0.75 4.52 4.42 1mifA1 MET 3 HB2 0.15 0.37 -0.03 -0.04 2.15 2.59 1mifA1 MET 3 HB3 0.08 -0.07 0.09 -0.04 2.03 2.09 1mifA1 MET 3 HG2 0.03 -0.02 0.03 -0.04 2.63 2.63 1mifA1 MET 3 HG3 0.05 -0.05 -0.09 -0.04 2.56 2.43 1mifA1 MET 3 HE3 0.05 0.03 -0.19 -0.04 2.10 1.95 1mifA1 PHE 4 H 0.18 0.55 0.38 -0.55 8.34 8.90 1mifA1 PHE 4 HA 0.06 0.32 1.15 -0.75 4.62 5.39 1mifA1 PHE 4 HB2 -0.02 0.05 -0.07 -0.04 3.15 3.07 1mifA1 PHE 4 HB3 -0.01 -0.09 0.09 -0.04 3.06 3.00 1mifA1 PHE 4 HD2 -0.04 0.00 -0.06 -0.04 7.28 7.15 1mifA1 PHE 4 HE2 -0.03 -0.05 -0.14 -0.04 7.38 7.13 1mifA1 PHE 4 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.17 1mifA1 ILE 5 H -0.48 0.54 0.38 -0.55 8.25 8.14 1mifA1 ILE 5 HA -0.26 0.29 1.15 -0.75 4.18 4.60 1mifA1 ILE 5 HB -0.11 -0.04 0.09 -0.04 1.89 1.79 1mifA1 ILE 5 HG12 0.09 -0.01 -0.10 -0.04 1.49 1.42 1mifA1 ILE 5 HG13 0.01 -0.02 -0.68 -0.04 1.21 0.48 1mifA1 ILE 5 HG23 -0.21 -0.00 -0.14 -0.04 0.93 0.54 1mifA1 ILE 5 HD13 0.07 0.02 -0.15 -0.04 0.88 0.79 1mifA1 VAL 6 H -0.27 0.59 0.35 -0.55 8.24 8.36 1mifA1 VAL 6 HA -0.21 0.19 1.02 -0.75 4.13 4.38 1mifA1 VAL 6 HB -0.00 -0.10 0.17 -0.04 2.12 2.15 1mifA1 VAL 6 HG13 0.08 0.01 -0.18 -0.04 0.97 0.84 1mifA1 VAL 6 HG23 -0.10 0.01 -0.19 -0.04 0.95 0.63 1mifA1 ASN 7 H -0.06 0.71 0.33 -0.55 8.53 8.96 1mifA1 ASN 7 HA -0.08 0.20 1.04 -0.75 4.76 5.17 1mifA1 ASN 7 HB2 -0.03 0.08 0.22 -0.04 2.88 3.10 1mifA1 ASN 7 HB3 -0.03 -0.02 0.02 -0.04 2.79 2.72 1mifA1 ASN 7 HD21 -0.07 -0.03 -0.03 -0.04 7.03 6.86 1mifA1 ASN 7 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 1mifA1 THR 8 H -0.02 0.72 0.31 -0.55 8.28 8.74 1mifA1 THR 8 HA 0.01 0.15 0.76 -0.75 4.39 4.55 1mifA1 THR 8 HB 0.01 -0.00 -0.18 -0.04 4.32 4.11 1mifA1 THR 8 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 1mifA1 ASN 9 H 0.01 0.22 0.17 -0.55 8.53 8.37 1mifA1 ASN 9 HA -0.00 0.19 0.59 -0.75 4.76 4.79 1mifA1 ASN 9 HB2 0.00 -0.02 0.16 -0.04 2.88 2.97 1mifA1 ASN 9 HB3 0.01 0.28 0.10 -0.04 2.79 3.14 1mifA1 ASN 9 HD21 0.01 0.21 -0.22 -0.04 7.03 6.99 1mifA1 ASN 9 HD22 0.02 0.20 -0.01 -0.04 7.74 7.91 1mifA1 VAL 10 H -0.01 0.00 -0.21 -0.55 8.24 7.47 1mifA1 VAL 10 HA -0.02 0.10 0.39 -0.75 4.13 3.84 1mifA1 VAL 10 HB -0.04 -0.09 -0.01 -0.04 2.12 1.95 1mifA1 VAL 10 HG13 -0.06 0.05 -0.13 -0.04 0.97 0.80 1mifA1 VAL 10 HG23 -0.04 0.01 0.04 -0.04 0.95 0.93 1mifA1 PRO 11 HA -0.01 0.07 0.57 -0.51 4.44 4.56 1mifA1 PRO 11 HB2 -0.02 -0.05 0.03 -0.04 2.28 2.20 1mifA1 PRO 11 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 1mifA1 PRO 11 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 1mifA1 PRO 11 HG3 -0.01 0.11 0.11 -0.04 2.03 2.21 1mifA1 PRO 11 HD2 -0.03 0.11 0.20 -0.04 3.68 3.92 1mifA1 PRO 11 HD3 -0.02 0.19 0.24 -0.04 3.65 4.02 1mifA1 ARG 12 H -0.00 0.18 0.18 -0.55 8.46 8.26 1mifA1 ARG 12 HA -0.00 0.11 0.40 -0.75 4.34 4.09 1mifA1 ARG 12 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 1mifA1 ARG 12 HB3 0.00 -0.04 0.13 -0.04 1.80 1.85 1mifA1 ARG 12 HG2 0.01 0.01 0.00 -0.04 1.67 1.65 1mifA1 ARG 12 HG3 0.01 0.01 -0.24 -0.04 1.67 1.41 1mifA1 ARG 12 HD2 0.01 0.00 0.18 -0.04 3.22 3.37 1mifA1 ARG 12 HD3 0.02 0.03 0.08 -0.04 3.22 3.30 1mifA1 ALA 13 H -0.01 0.04 -0.19 -0.55 8.40 7.70 1mifA1 ALA 13 HA -0.00 0.08 0.35 -0.75 4.34 4.02 1mifA1 ALA 13 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 1mifA1 SER 14 H -0.03 0.42 -0.72 -0.55 8.46 7.58 1mifA1 SER 14 HA -0.03 0.20 0.95 -0.75 4.49 4.86 1mifA1 SER 14 HB2 -0.05 0.03 0.13 -0.04 3.95 4.02 1mifA1 SER 14 HB3 -0.03 -0.11 -0.08 -0.04 3.93 3.67 1mifA1 VAL 15 H -0.04 0.43 -0.14 -0.55 8.24 7.95 1mifA1 VAL 15 HA -0.21 0.17 0.79 -0.75 4.13 4.13 1mifA1 VAL 15 HB -0.01 0.02 0.17 -0.04 2.12 2.26 1mifA1 VAL 15 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.80 1mifA1 VAL 15 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.77 1mifA1 PRO 16 HA -0.00 0.04 0.43 -0.51 4.44 4.39 1mifA1 PRO 16 HB2 0.06 0.05 -0.03 -0.04 2.28 2.32 1mifA1 PRO 16 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 1mifA1 PRO 16 HG2 -0.07 -0.15 0.03 -0.04 2.03 1.80 1mifA1 PRO 16 HG3 -0.07 0.12 0.11 -0.04 2.03 2.15 1mifA1 PRO 16 HD2 -0.35 0.04 0.20 -0.04 3.68 3.53 1mifA1 PRO 16 HD3 -0.13 0.35 0.07 -0.04 3.65 3.90 1mifA1 ASP 17 H 0.03 0.13 0.19 -0.55 8.40 8.21 1mifA1 ASP 17 HA 0.06 0.07 0.65 -0.75 4.63 4.66 1mifA1 ASP 17 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 1mifA1 ASP 17 HB3 0.04 -0.03 0.07 -0.04 2.70 2.73 1mifA1 GLY 18 H 0.08 0.11 0.14 -0.55 8.43 8.21 1mifA1 GLY 18 HA2 0.05 -0.04 0.33 -0.51 4.01 3.84 1mifA1 GLY 18 HA3 0.06 0.28 0.65 -0.51 4.01 4.49 1mifA1 PHE 19 H 0.22 0.44 -0.45 -0.55 8.34 7.99 1mifA1 PHE 19 HA 0.03 0.10 0.29 -0.75 4.62 4.28 1mifA1 PHE 19 HB2 0.03 0.22 -0.01 -0.04 3.15 3.34 1mifA1 PHE 19 HB3 0.04 -0.04 0.02 -0.04 3.06 3.03 1mifA1 PHE 19 HD2 0.04 -0.01 -0.08 -0.04 7.28 7.19 1mifA1 PHE 19 HE2 0.06 0.01 -0.13 -0.04 7.38 7.28 1mifA1 PHE 19 HZ 0.09 -0.00 -0.16 -0.04 7.32 7.20 1mifA1 LEU 20 H 0.11 0.09 -0.11 -0.55 8.37 7.91 1mifA1 LEU 20 HA -0.09 0.11 0.32 -0.75 4.35 3.93 1mifA1 LEU 20 HB2 0.05 -0.08 0.11 -0.04 1.64 1.69 1mifA1 LEU 20 HB3 0.02 0.06 -0.04 -0.04 1.64 1.65 1mifA1 LEU 20 HG 0.05 0.08 -0.02 -0.04 1.64 1.72 1mifA1 LEU 20 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.94 1mifA1 LEU 20 HD23 0.06 0.01 0.05 -0.04 0.89 0.97 1mifA1 SER 21 H 0.01 0.02 -0.27 -0.55 8.46 7.68 1mifA1 SER 21 HA -0.01 0.08 0.38 -0.75 4.49 4.18 1mifA1 SER 21 HB2 0.01 0.10 0.08 -0.04 3.95 4.10 1mifA1 SER 21 HB3 0.00 0.03 -0.00 -0.04 3.93 3.91 1mifA1 GLU 22 H -0.02 0.59 -0.18 -0.55 8.60 8.45 1mifA1 GLU 22 HA -0.02 -0.00 0.40 -0.75 4.29 3.91 1mifA1 GLU 22 HB2 0.03 0.10 0.10 -0.04 2.09 2.29 1mifA1 GLU 22 HB3 -0.03 0.09 0.09 -0.04 1.99 2.10 1mifA1 GLU 22 HG2 -0.01 -0.04 -0.09 -0.04 2.34 2.15 1mifA1 GLU 22 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1mifA1 LEU 23 H -0.22 0.60 -0.18 -0.55 8.37 8.02 1mifA1 LEU 23 HA -0.19 -0.00 0.33 -0.75 4.35 3.74 1mifA1 LEU 23 HB2 -0.20 0.12 0.12 -0.04 1.64 1.64 1mifA1 LEU 23 HB3 -0.11 -0.03 -0.10 -0.04 1.64 1.36 1mifA1 LEU 23 HG -0.81 0.06 -0.03 -0.04 1.64 0.81 1mifA1 LEU 23 HD13 -0.28 -0.02 -0.16 -0.04 0.93 0.43 1mifA1 LEU 23 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.56 1mifA1 THR 24 H -0.07 0.48 -0.23 -0.55 8.28 7.91 1mifA1 THR 24 HA -0.03 -0.00 0.26 -0.75 4.39 3.86 1mifA1 THR 24 HB -0.02 0.13 0.22 -0.04 4.32 4.60 1mifA1 THR 24 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1mifA1 GLN 25 H -0.04 0.55 -0.16 -0.55 8.47 8.28 1mifA1 GLN 25 HA -0.03 0.01 0.44 -0.75 4.36 4.02 1mifA1 GLN 25 HB2 -0.03 0.10 0.16 -0.04 2.15 2.35 1mifA1 GLN 25 HB3 -0.02 -0.05 0.00 -0.04 2.02 1.91 1mifA1 GLN 25 HG2 -0.02 0.15 0.05 -0.04 2.40 2.54 1mifA1 GLN 25 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.29 1mifA1 GLN 25 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1mifA1 GLN 25 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1mifA1 GLN 26 H -0.06 0.69 0.02 -0.55 8.47 8.58 1mifA1 GLN 26 HA -0.03 -0.01 0.45 -0.75 4.36 4.02 1mifA1 GLN 26 HB2 -0.10 0.07 0.11 -0.04 2.15 2.20 1mifA1 GLN 26 HB3 -0.06 -0.05 0.01 -0.04 2.02 1.88 1mifA1 GLN 26 HG2 -0.04 0.09 0.12 -0.04 2.40 2.53 1mifA1 GLN 26 HG3 -0.04 -0.04 -0.05 -0.04 2.39 2.22 1mifA1 GLN 26 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 1mifA1 GLN 26 HE22 0.00 0.00 -0.03 -0.04 7.69 7.63 1mifA1 LEU 27 H -0.10 0.73 -0.17 -0.55 8.37 8.28 1mifA1 LEU 27 HA -0.13 -0.01 0.38 -0.75 4.35 3.85 1mifA1 LEU 27 HB2 -0.09 0.12 0.02 -0.04 1.64 1.65 1mifA1 LEU 27 HB3 -0.12 -0.01 -0.10 -0.04 1.64 1.37 1mifA1 LEU 27 HG -0.25 0.02 -0.02 -0.04 1.64 1.35 1mifA1 LEU 27 HD13 -0.16 -0.01 -0.20 -0.04 0.93 0.52 1mifA1 LEU 27 HD23 -0.41 -0.01 -0.09 -0.04 0.89 0.34 1mifA1 ALA 28 H -0.04 0.46 -0.17 -0.55 8.40 8.10 1mifA1 ALA 28 HA -0.02 0.07 0.35 -0.75 4.34 3.98 1mifA1 ALA 28 HB3 -0.02 0.02 0.14 -0.04 1.41 1.50 1mifA1 GLN 29 H -0.02 0.51 -0.18 -0.55 8.47 8.23 1mifA1 GLN 29 HA -0.00 -0.00 0.40 -0.75 4.36 4.00 1mifA1 GLN 29 HB2 -0.01 0.12 0.20 -0.04 2.15 2.42 1mifA1 GLN 29 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.96 1mifA1 GLN 29 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.32 1mifA1 GLN 29 HG3 -0.01 0.08 0.07 -0.04 2.39 2.49 1mifA1 GLN 29 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.81 1mifA1 GLN 29 HE22 -0.01 0.04 -0.10 -0.04 7.69 7.58 1mifA1 ALA 30 H -0.00 0.59 -0.06 -0.55 8.40 8.38 1mifA1 ALA 30 HA 0.06 -0.04 0.30 -0.75 4.34 3.90 1mifA1 ALA 30 HB3 0.07 -0.01 0.06 -0.04 1.41 1.48 1mifA1 THR 31 H 0.01 0.56 -0.23 -0.55 8.28 8.07 1mifA1 THR 31 HA 0.14 0.13 0.84 -0.75 4.39 4.74 1mifA1 THR 31 HB 0.03 -0.09 -0.03 -0.04 4.32 4.18 1mifA1 THR 31 HG23 -0.12 0.01 -0.10 -0.04 1.22 0.96 1mifA1 GLY 32 H 0.02 0.45 -0.14 -0.55 8.43 8.21 1mifA1 GLY 32 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1mifA1 GLY 32 HA3 0.01 -0.03 0.39 -0.51 4.01 3.87 1mifA1 LYS 33 H 0.01 0.38 0.01 -0.55 8.42 8.26 1mifA1 LYS 33 HA 0.07 0.14 0.75 -0.75 4.32 4.52 1mifA1 LYS 33 HB2 0.03 -0.01 -0.08 -0.04 1.87 1.77 1mifA1 LYS 33 HB3 0.12 -0.03 -0.01 -0.04 1.79 1.83 1mifA1 LYS 33 HG2 0.01 0.18 -0.72 -0.04 1.46 0.89 1mifA1 LYS 33 HG3 -0.00 0.01 -0.19 -0.04 1.46 1.23 1mifA1 LYS 33 HD2 -0.07 -0.05 -0.03 -0.04 1.69 1.50 1mifA1 LYS 33 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.63 1mifA1 LYS 33 HE2 -0.01 0.09 -0.13 -0.04 2.99 2.90 1mifA1 LYS 33 HE3 -0.03 0.08 -0.14 -0.04 2.99 2.86 1mifA1 PRO 34 HA -0.07 0.13 0.46 -0.51 4.44 4.45 1mifA1 PRO 34 HB2 -0.48 -0.10 0.05 -0.04 2.28 1.71 1mifA1 PRO 34 HB3 -0.20 0.04 0.11 -0.04 2.02 1.92 1mifA1 PRO 34 HG2 -0.21 0.04 0.07 -0.04 2.03 1.89 1mifA1 PRO 34 HG3 -0.07 0.08 0.05 -0.04 2.03 2.05 1mifA1 PRO 34 HD2 0.26 0.06 0.17 -0.04 3.68 4.14 1mifA1 PRO 34 HD3 0.08 0.22 0.15 -0.04 3.65 4.06 1mifA1 PRO 35 HA -0.03 0.16 0.43 -0.51 4.44 4.49 1mifA1 PRO 35 HB2 -0.03 0.03 0.00 -0.04 2.28 2.24 1mifA1 PRO 35 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 1mifA1 PRO 35 HG2 -0.06 -0.03 0.09 -0.04 2.03 1.98 1mifA1 PRO 35 HG3 -0.04 0.06 0.08 -0.04 2.03 2.08 1mifA1 PRO 35 HD2 -0.07 0.05 0.24 -0.04 3.68 3.86 1mifA1 PRO 35 HD3 -0.04 0.19 0.20 -0.04 3.65 3.96 1mifA1 GLN 36 H -0.14 0.05 -0.37 -0.55 8.47 7.47 1mifA1 GLN 36 HA -0.05 0.08 0.25 -0.75 4.36 3.89 1mifA1 GLN 36 HB2 -0.33 -0.00 -0.01 -0.04 2.15 1.77 1mifA1 GLN 36 HB3 -0.13 0.03 0.03 -0.04 2.02 1.90 1mifA1 GLN 36 HG2 -0.09 0.02 0.01 -0.04 2.40 2.29 1mifA1 GLN 36 HG3 -0.07 0.02 0.00 -0.04 2.39 2.30 1mifA1 GLN 36 HE21 -0.06 0.02 0.03 -0.04 6.97 6.91 1mifA1 GLN 36 HE22 -0.05 0.02 0.00 -0.04 7.69 7.62 1mifA1 TYR 37 H -0.11 0.39 -0.41 -0.55 8.29 7.62 1mifA1 TYR 37 HA -0.11 0.08 0.50 -0.75 4.56 4.27 1mifA1 TYR 37 HB2 -0.11 0.16 -0.04 -0.04 3.06 3.02 1mifA1 TYR 37 HB3 -0.17 -0.05 0.08 -0.04 2.98 2.79 1mifA1 TYR 37 HD2 -0.22 0.04 -0.01 -0.04 7.15 6.92 1mifA1 TYR 37 HE2 -0.21 0.01 0.00 -0.04 6.85 6.60 1mifA1 ILE 38 H 0.03 0.53 -0.31 -0.55 8.25 7.95 1mifA1 ILE 38 HA 0.04 -0.04 0.80 -0.75 4.18 4.23 1mifA1 ILE 38 HB 0.01 0.13 0.17 -0.04 1.89 2.15 1mifA1 ILE 38 HG12 0.00 0.04 -0.15 -0.04 1.49 1.34 1mifA1 ILE 38 HG13 0.03 -0.05 -0.19 -0.04 1.21 0.96 1mifA1 ILE 38 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.62 1mifA1 ILE 38 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1mifA1 ALA 39 H 0.06 -0.11 0.29 -0.55 8.40 8.09 1mifA1 ALA 39 HA 0.05 0.18 0.83 -0.75 4.34 4.65 1mifA1 ALA 39 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 1mifA1 VAL 40 H 0.06 0.23 0.19 -0.55 8.24 8.17 1mifA1 VAL 40 HA 0.12 0.30 1.14 -0.75 4.13 4.94 1mifA1 VAL 40 HB 0.05 -0.04 0.06 -0.04 2.12 2.14 1mifA1 VAL 40 HG13 0.10 -0.00 -0.19 -0.04 0.97 0.83 1mifA1 VAL 40 HG23 0.08 -0.01 -0.30 -0.04 0.95 0.69 1mifA1 HIS 41 H 0.08 0.76 0.39 -0.55 8.41 9.09 1mifA1 HIS 41 HA 0.01 0.11 0.93 -0.75 4.63 4.92 1mifA1 HIS 41 HB2 -0.01 -0.01 -0.12 -0.04 3.26 3.09 1mifA1 HIS 41 HB3 -0.04 -0.01 0.16 -0.04 3.20 3.27 1mifA1 HIS 41 HD2 0.01 0.01 0.03 -0.04 6.97 6.97 1mifA1 HIS 41 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.62 1mifA1 VAL 42 H 0.19 0.21 0.17 -0.55 8.24 8.26 1mifA1 VAL 42 HA -0.05 0.19 1.07 -0.75 4.13 4.59 1mifA1 VAL 42 HB 0.14 -0.03 0.09 -0.04 2.12 2.28 1mifA1 VAL 42 HG13 0.13 0.01 -0.15 -0.04 0.97 0.93 1mifA1 VAL 42 HG23 0.22 -0.02 -0.20 -0.04 0.95 0.91 1mifA1 VAL 43 H -0.10 0.74 0.30 -0.55 8.24 8.63 1mifA1 VAL 43 HA -0.03 0.20 1.04 -0.75 4.13 4.59 1mifA1 VAL 43 HB -0.11 -0.11 0.37 -0.04 2.12 2.23 1mifA1 VAL 43 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.90 1mifA1 VAL 43 HG23 -0.39 0.00 -0.15 -0.04 0.95 0.37 1mifA1 PRO 44 HA -0.01 0.26 0.75 -0.51 4.44 4.92 1mifA1 PRO 44 HB2 -0.01 -0.01 -0.07 -0.04 2.28 2.15 1mifA1 PRO 44 HB3 -0.00 0.02 -0.08 -0.04 2.02 1.91 1mifA1 PRO 44 HG2 0.01 -0.01 -0.00 -0.04 2.03 1.99 1mifA1 PRO 44 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 1mifA1 PRO 44 HD2 0.02 0.10 0.21 -0.04 3.68 3.98 1mifA1 PRO 44 HD3 0.03 0.10 -0.18 -0.04 3.65 3.56 1mifA1 ASP 45 H -0.01 0.74 0.09 -0.55 8.40 8.67 1mifA1 ASP 45 HA -0.00 0.15 0.22 -0.75 4.63 4.24 1mifA1 ASP 45 HB2 0.00 0.13 -0.03 -0.04 2.71 2.77 1mifA1 ASP 45 HB3 0.00 -0.03 0.17 -0.04 2.70 2.80 1mifA1 GLN 46 H -0.00 0.54 -0.25 -0.55 8.47 8.20 1mifA1 GLN 46 HA -0.00 0.03 0.49 -0.75 4.36 4.12 1mifA1 GLN 46 HB2 -0.00 -0.05 -0.41 -0.04 2.15 1.65 1mifA1 GLN 46 HB3 -0.00 -0.12 -0.20 -0.04 2.02 1.66 1mifA1 GLN 46 HG2 -0.02 0.24 -0.19 -0.04 2.40 2.39 1mifA1 GLN 46 HG3 -0.02 -0.10 -0.06 -0.04 2.39 2.17 1mifA1 GLN 46 HE21 0.00 -0.09 -0.08 -0.04 6.97 6.76 1mifA1 GLN 46 HE22 -0.00 0.48 -0.21 -0.04 7.69 7.91 1mifA1 LEU 47 H 0.00 0.04 0.10 -0.55 8.37 7.96 1mifA1 LEU 47 HA 0.00 0.09 0.40 -0.75 4.35 4.10 1mifA1 LEU 47 HB2 0.00 -0.03 0.19 -0.04 1.64 1.76 1mifA1 LEU 47 HB3 0.00 -0.12 0.16 -0.04 1.64 1.64 1mifA1 LEU 47 HG 0.00 0.05 0.02 -0.04 1.64 1.67 1mifA1 LEU 47 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1mifA1 LEU 47 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1mifA1 MET 48 H 0.01 -0.03 -0.02 -0.55 8.47 7.88 1mifA1 MET 48 HA 0.01 -0.05 0.31 -0.75 4.52 4.04 1mifA1 MET 48 HB2 0.03 0.01 -0.09 -0.04 2.15 2.07 1mifA1 MET 48 HB3 0.01 -0.07 -0.12 -0.04 2.03 1.82 1mifA1 MET 48 HG2 0.01 0.08 -1.06 -0.04 2.63 1.62 1mifA1 MET 48 HG3 0.02 0.04 -0.29 -0.04 2.56 2.30 1mifA1 MET 48 HE3 0.05 0.01 -0.25 -0.04 2.10 1.87 1mifA1 ALA 49 H 0.02 0.29 0.14 -0.55 8.40 8.30 1mifA1 ALA 49 HA 0.05 0.24 0.65 -0.75 4.34 4.53 1mifA1 ALA 49 HB3 0.02 -0.00 -0.27 -0.04 1.41 1.12 1mifA1 PHE 50 H 0.14 0.48 0.18 -0.55 8.34 8.59 1mifA1 PHE 50 HA -0.04 0.26 1.14 -0.75 4.62 5.22 1mifA1 PHE 50 HB2 -0.07 0.05 -0.01 -0.04 3.15 3.08 1mifA1 PHE 50 HB3 -0.07 -0.05 0.09 -0.04 3.06 2.99 1mifA1 PHE 50 HD2 -0.13 -0.02 -0.25 -0.04 7.28 6.84 1mifA1 PHE 50 HE2 -0.48 -0.03 -0.15 -0.04 7.38 6.67 1mifA1 PHE 50 HZ -1.07 0.01 -0.08 -0.04 7.32 6.13 1mifA1 GLY 51 H 0.18 0.09 0.06 -0.55 8.43 8.22 1mifA1 GLY 51 HA2 0.03 0.34 1.01 -0.51 4.01 4.88 1mifA1 GLY 51 HA3 0.16 0.04 0.43 -0.51 4.01 4.13 1mifA1 GLY 52 H 0.02 0.24 -0.42 -0.55 8.43 7.72 1mifA1 GLY 52 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1mifA1 GLY 52 HA3 0.02 0.18 0.70 -0.51 4.01 4.40 1mifA1 SER 53 H 0.06 -0.04 -0.78 -0.55 8.46 7.15 1mifA1 SER 53 HA 0.02 0.17 0.51 -0.75 4.49 4.44 1mifA1 SER 53 HB2 0.02 0.09 0.03 -0.04 3.95 4.05 1mifA1 SER 53 HB3 0.05 -0.07 0.03 -0.04 3.93 3.90 1mifA1 SER 54 H 0.01 0.12 0.15 -0.55 8.46 8.20 1mifA1 SER 54 HA 0.03 0.24 0.98 -0.75 4.49 4.98 1mifA1 SER 54 HB2 0.01 -0.08 0.09 -0.04 3.95 3.93 1mifA1 SER 54 HB3 0.01 0.07 0.18 -0.04 3.93 4.15 1mifA1 GLU 55 H 0.01 -0.10 -0.10 -0.55 8.60 7.87 1mifA1 GLU 55 HA -0.01 0.08 0.47 -0.75 4.29 4.07 1mifA1 GLU 55 HB2 -0.02 -0.07 0.02 -0.04 2.09 1.98 1mifA1 GLU 55 HB3 -0.03 0.12 0.10 -0.04 1.99 2.14 1mifA1 GLU 55 HG2 -0.02 0.03 0.06 -0.04 2.34 2.37 1mifA1 GLU 55 HG3 -0.01 0.01 0.07 -0.04 2.34 2.36 1mifA1 PRO 56 HA -0.02 -0.03 0.40 -0.51 4.44 4.29 1mifA1 PRO 56 HB2 -0.04 -0.04 0.15 -0.04 2.28 2.31 1mifA1 PRO 56 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 1mifA1 PRO 56 HG2 -0.03 0.12 0.13 -0.04 2.03 2.20 1mifA1 PRO 56 HG3 -0.02 0.03 0.11 -0.04 2.03 2.10 1mifA1 PRO 56 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 1mifA1 PRO 56 HD3 -0.02 0.10 0.23 -0.04 3.65 3.91 1mifA1 CYS 57 H -0.00 0.08 0.28 -0.55 8.50 8.31 1mifA1 CYS 57 HA -0.08 0.23 0.63 -0.75 4.58 4.62 1mifA1 CYS 57 HB2 0.14 0.05 0.14 -0.04 2.97 3.26 1mifA1 CYS 57 HB3 0.01 0.02 -0.03 -0.04 2.97 2.93 1mifA1 ALA 58 H 0.02 0.60 0.37 -0.55 8.40 8.84 1mifA1 ALA 58 HA 0.04 0.26 0.80 -0.75 4.34 4.68 1mifA1 ALA 58 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.35 1mifA1 LEU 59 H 0.03 0.65 0.29 -0.55 8.37 8.79 1mifA1 LEU 59 HA 0.13 0.18 0.95 -0.75 4.35 4.85 1mifA1 LEU 59 HB2 0.04 -0.05 0.20 -0.04 1.64 1.78 1mifA1 LEU 59 HB3 0.07 0.01 0.09 -0.04 1.64 1.77 1mifA1 LEU 59 HG 0.09 -0.04 -0.33 -0.04 1.64 1.33 1mifA1 LEU 59 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1mifA1 LEU 59 HD23 0.18 0.04 0.08 -0.04 0.89 1.14 1mifA1 CYS 60 H 0.06 0.66 0.35 -0.55 8.50 9.02 1mifA1 CYS 60 HA -0.13 0.31 1.12 -0.75 4.58 5.12 1mifA1 CYS 60 HB2 0.11 -0.09 0.07 -0.04 2.97 3.01 1mifA1 CYS 60 HB3 -0.26 0.14 0.23 -0.04 2.97 3.04 1mifA1 SER 61 H -0.18 0.48 0.39 -0.55 8.46 8.60 1mifA1 SER 61 HA -0.06 0.17 0.64 -0.75 4.49 4.49 1mifA1 SER 61 HB2 0.23 0.04 0.04 -0.04 3.95 4.22 1mifA1 SER 61 HB3 0.14 0.02 0.05 -0.04 3.93 4.10 1mifA1 LEU 62 H -0.09 0.72 0.37 -0.55 8.37 8.82 1mifA1 LEU 62 HA 0.24 0.34 1.05 -0.75 4.35 5.22 1mifA1 LEU 62 HB2 0.20 -0.06 -0.05 -0.04 1.64 1.69 1mifA1 LEU 62 HB3 0.11 -0.10 0.13 -0.04 1.64 1.74 1mifA1 LEU 62 HG 0.09 0.00 -0.21 -0.04 1.64 1.48 1mifA1 LEU 62 HD13 0.06 0.07 -0.05 -0.04 0.93 0.97 1mifA1 LEU 62 HD23 -0.13 -0.03 -0.09 -0.04 0.89 0.60 1mifA1 HIS 63 H 0.27 0.76 0.35 -0.55 8.41 9.25 1mifA1 HIS 63 HA 0.21 0.20 1.05 -0.75 4.63 5.33 1mifA1 HIS 63 HB2 0.05 0.02 0.12 -0.04 3.26 3.41 1mifA1 HIS 63 HB3 0.04 -0.05 -0.03 -0.04 3.20 3.12 1mifA1 HIS 63 HD2 -0.26 -0.02 -0.09 -0.04 6.97 6.55 1mifA1 HIS 63 HE1 -0.05 -0.03 -0.16 -0.04 7.75 7.46 1mifA1 SER 64 H 0.14 0.67 0.34 -0.55 8.46 9.06 1mifA1 SER 64 HA 0.03 0.09 0.71 -0.75 4.49 4.57 1mifA1 SER 64 HB2 0.03 0.09 -0.17 -0.04 3.95 3.86 1mifA1 SER 64 HB3 0.07 -0.00 -0.05 -0.04 3.93 3.90 1mifA1 ILE 65 H -0.07 0.11 0.10 -0.55 8.25 7.84 1mifA1 ILE 65 HA 0.00 0.37 0.77 -0.75 4.18 4.57 1mifA1 ILE 65 HB -0.18 -0.07 0.20 -0.04 1.89 1.80 1mifA1 ILE 65 HG12 -0.01 0.01 -0.30 -0.04 1.49 1.15 1mifA1 ILE 65 HG13 -0.07 -0.01 -0.07 -0.04 1.21 1.02 1mifA1 ILE 65 HG23 -0.06 0.01 -0.00 -0.04 0.93 0.83 1mifA1 ILE 65 HD13 -0.19 -0.01 -0.03 -0.04 0.88 0.61 1mifA1 GLY 66 H -0.09 0.04 0.08 -0.55 8.43 7.92 1mifA1 GLY 66 HA2 -0.01 0.14 0.52 -0.51 4.01 4.15 1mifA1 GLY 66 HA3 -0.03 0.02 0.39 -0.51 4.01 3.88 1mifA1 LYS 67 H 0.01 0.08 0.13 -0.55 8.42 8.09 1mifA1 LYS 67 HA 0.02 -0.01 0.30 -0.75 4.32 3.88 1mifA1 LYS 67 HB2 0.10 0.10 -0.20 -0.04 1.87 1.83 1mifA1 LYS 67 HB3 0.14 0.02 0.15 -0.04 1.79 2.06 1mifA1 LYS 67 HG2 0.01 -0.18 -0.22 -0.04 1.46 1.03 1mifA1 LYS 67 HG3 0.04 0.39 0.02 -0.04 1.46 1.87 1mifA1 LYS 67 HD2 0.01 -0.06 0.10 -0.04 1.69 1.70 1mifA1 LYS 67 HD3 -0.00 -0.10 0.08 -0.04 1.68 1.62 1mifA1 LYS 67 HE2 0.03 0.06 0.03 -0.04 2.99 3.07 1mifA1 LYS 67 HE3 0.00 -0.11 0.03 -0.04 2.99 2.87 1mifA1 ILE 68 H 0.03 0.15 -0.13 -0.55 8.25 7.76 1mifA1 ILE 68 HA 0.09 0.16 0.75 -0.75 4.18 4.42 1mifA1 ILE 68 HB 0.05 0.00 -0.02 -0.04 1.89 1.88 1mifA1 ILE 68 HG12 0.11 0.20 -0.23 -0.04 1.49 1.52 1mifA1 ILE 68 HG13 0.12 0.09 -0.38 -0.04 1.21 0.99 1mifA1 ILE 68 HG23 0.04 -0.04 -0.19 -0.04 0.93 0.70 1mifA1 ILE 68 HD13 0.24 -0.01 -0.16 -0.04 0.88 0.91 1mifA1 GLY 69 H -0.12 0.18 0.09 -0.55 8.43 8.03 1mifA1 GLY 69 HA2 -0.05 0.05 0.34 -0.51 4.01 3.84 1mifA1 GLY 69 HA3 -0.07 0.15 0.54 -0.51 4.01 4.11 1mifA1 GLY 70 H -0.06 0.20 0.13 -0.55 8.43 8.15 1mifA1 GLY 70 HA2 -0.09 0.09 0.34 -0.51 4.01 3.84 1mifA1 GLY 70 HA3 -0.07 0.08 0.36 -0.51 4.01 3.88 1mifA1 ALA 71 H -0.09 0.10 -0.06 -0.55 8.40 7.80 1mifA1 ALA 71 HA -0.10 0.11 0.54 -0.75 4.34 4.14 1mifA1 ALA 71 HB3 -0.09 0.02 0.09 -0.04 1.41 1.39 1mifA1 GLN 72 H -0.19 0.10 -0.10 -0.55 8.47 7.73 1mifA1 GLN 72 HA -0.36 0.05 0.35 -0.75 4.36 3.65 1mifA1 GLN 72 HB2 -0.32 0.00 0.05 -0.04 2.15 1.84 1mifA1 GLN 72 HB3 -0.71 0.13 -0.00 -0.04 2.02 1.40 1mifA1 GLN 72 HG2 -0.18 0.12 -0.02 -0.04 2.40 2.28 1mifA1 GLN 72 HG3 -0.19 -0.09 0.01 -0.04 2.39 2.08 1mifA1 GLN 72 HE21 -0.05 0.01 -0.23 -0.04 6.97 6.66 1mifA1 GLN 72 HE22 -0.05 0.08 -0.16 -0.04 7.69 7.51 1mifA1 ASN 73 H -0.37 0.55 -0.16 -0.55 8.53 8.00 1mifA1 ASN 73 HA -0.69 0.04 0.36 -0.75 4.76 3.71 1mifA1 ASN 73 HB2 -0.30 0.15 -0.01 -0.04 2.88 2.68 1mifA1 ASN 73 HB3 -0.71 0.01 -0.02 -0.04 2.79 2.03 1mifA1 ASN 73 HD21 -0.12 -0.04 -0.09 -0.04 7.03 6.74 1mifA1 ASN 73 HD22 -0.14 0.06 -0.08 -0.04 7.74 7.53 1mifA1 ARG 74 H -0.20 0.41 -0.39 -0.55 8.46 7.73 1mifA1 ARG 74 HA -0.03 0.01 0.45 -0.75 4.34 4.02 1mifA1 ARG 74 HB2 -0.10 0.21 0.23 -0.04 1.90 2.20 1mifA1 ARG 74 HB3 -0.04 -0.06 0.08 -0.04 1.80 1.74 1mifA1 ARG 74 HG2 -0.05 -0.05 0.07 -0.04 1.67 1.59 1mifA1 ARG 74 HG3 -0.09 0.22 0.20 -0.04 1.67 1.97 1mifA1 ARG 74 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.17 1mifA1 ARG 74 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.12 1mifA1 SER 75 H -0.21 0.41 -0.08 -0.55 8.46 8.02 1mifA1 SER 75 HA -0.04 0.00 0.40 -0.75 4.49 4.10 1mifA1 SER 75 HB2 -0.25 0.15 0.11 -0.04 3.95 3.93 1mifA1 SER 75 HB3 -0.07 -0.04 0.05 -0.04 3.93 3.84 1mifA1 TYR 76 H -0.24 0.52 -0.06 -0.55 8.29 7.96 1mifA1 TYR 76 HA -0.01 0.02 0.39 -0.75 4.56 4.20 1mifA1 TYR 76 HB2 -0.07 0.09 0.13 -0.04 3.06 3.17 1mifA1 TYR 76 HB3 0.19 -0.04 -0.01 -0.04 2.98 3.07 1mifA1 TYR 76 HD2 -0.20 -0.08 -0.08 -0.04 7.15 6.75 1mifA1 TYR 76 HE2 -0.06 0.11 -0.13 -0.04 6.85 6.73 1mifA1 SER 77 H 0.14 0.50 -0.36 -0.55 8.46 8.19 1mifA1 SER 77 HA 0.19 -0.01 0.28 -0.75 4.49 4.20 1mifA1 SER 77 HB2 0.09 0.14 0.13 -0.04 3.95 4.27 1mifA1 SER 77 HB3 0.13 -0.04 0.01 -0.04 3.93 3.99 1mifA1 LYS 78 H 0.05 0.42 -0.10 -0.55 8.42 8.24 1mifA1 LYS 78 HA 0.04 0.02 0.49 -0.75 4.32 4.12 1mifA1 LYS 78 HB2 0.02 0.13 0.20 -0.04 1.87 2.18 1mifA1 LYS 78 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 1mifA1 LYS 78 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1mifA1 LYS 78 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1mifA1 LYS 78 HD2 -0.01 0.06 -0.03 -0.04 1.69 1.67 1mifA1 LYS 78 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 1mifA1 LYS 78 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1mifA1 LYS 78 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1mifA1 LEU 79 H 0.06 0.61 -0.11 -0.55 8.37 8.38 1mifA1 LEU 79 HA 0.02 0.00 0.40 -0.75 4.35 4.02 1mifA1 LEU 79 HB2 0.04 0.00 0.08 -0.04 1.64 1.72 1mifA1 LEU 79 HB3 0.07 0.13 0.17 -0.04 1.64 1.97 1mifA1 LEU 79 HG -0.04 -0.02 -0.31 -0.04 1.64 1.23 1mifA1 LEU 79 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 1mifA1 LEU 79 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.72 1mifA1 LEU 80 H 0.05 0.81 -0.01 -0.55 8.37 8.68 1mifA1 LEU 80 HA -0.02 -0.01 0.37 -0.75 4.35 3.93 1mifA1 LEU 80 HB2 0.07 0.18 0.07 -0.04 1.64 1.93 1mifA1 LEU 80 HB3 0.08 -0.04 -0.10 -0.04 1.64 1.55 1mifA1 LEU 80 HG -0.30 -0.04 -0.07 -0.04 1.64 1.18 1mifA1 LEU 80 HD13 -0.39 -0.02 -0.09 -0.04 0.93 0.39 1mifA1 LEU 80 HD23 -0.06 0.02 -0.12 -0.04 0.89 0.70 1mifA1 CYS 81 H 0.06 0.58 -0.26 -0.55 8.50 8.33 1mifA1 CYS 81 HA 0.06 0.01 0.32 -0.75 4.58 4.21 1mifA1 CYS 81 HB2 0.04 0.15 0.18 -0.04 2.97 3.31 1mifA1 CYS 81 HB3 0.03 -0.09 -0.01 -0.04 2.97 2.85 1mifA1 GLY 82 H 0.04 0.53 -0.22 -0.55 8.43 8.23 1mifA1 GLY 82 HA2 0.02 0.02 0.48 -0.51 4.01 4.03 1mifA1 GLY 82 HA3 0.03 0.09 0.33 -0.51 4.01 3.95 1mifA1 LEU 83 H 0.05 0.51 -0.14 -0.55 8.37 8.24 1mifA1 LEU 83 HA 0.09 -0.01 0.37 -0.75 4.35 4.05 1mifA1 LEU 83 HB2 0.05 0.18 0.15 -0.04 1.64 1.98 1mifA1 LEU 83 HB3 0.18 -0.02 -0.10 -0.04 1.64 1.66 1mifA1 LEU 83 HG 0.06 -0.05 -0.06 -0.04 1.64 1.54 1mifA1 LEU 83 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1mifA1 LEU 83 HD23 -0.05 0.03 -0.08 -0.04 0.89 0.75 1mifA1 LEU 84 H 0.12 0.59 -0.13 -0.55 8.37 8.40 1mifA1 LEU 84 HA 0.12 0.00 0.40 -0.75 4.35 4.12 1mifA1 LEU 84 HB2 0.08 0.10 -0.03 -0.04 1.64 1.75 1mifA1 LEU 84 HB3 0.06 -0.04 -0.11 -0.04 1.64 1.51 1mifA1 LEU 84 HG 0.19 0.20 -0.00 -0.04 1.64 1.99 1mifA1 LEU 84 HD13 0.14 -0.01 -0.16 -0.04 0.93 0.85 1mifA1 LEU 84 HD23 0.33 -0.02 -0.11 -0.04 0.89 1.05 1mifA1 ALA 85 H 0.04 0.47 -0.31 -0.55 8.40 8.05 1mifA1 ALA 85 HA -0.01 0.23 0.49 -0.75 4.34 4.30 1mifA1 ALA 85 HB3 0.00 -0.03 0.17 -0.04 1.41 1.51 1mifA1 GLU 86 H 0.03 0.65 -0.08 -0.55 8.60 8.65 1mifA1 GLU 86 HA 0.00 0.06 0.40 -0.75 4.29 3.99 1mifA1 GLU 86 HB2 0.02 -0.01 0.10 -0.04 2.09 2.15 1mifA1 GLU 86 HB3 0.04 0.00 0.15 -0.04 1.99 2.14 1mifA1 GLU 86 HG2 0.02 0.03 -0.26 -0.04 2.34 2.08 1mifA1 GLU 86 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1mifA1 ARG 87 H 0.04 0.62 0.10 -0.55 8.46 8.67 1mifA1 ARG 87 HA -0.03 0.06 0.54 -0.75 4.34 4.17 1mifA1 ARG 87 HB2 0.15 0.26 0.20 -0.04 1.90 2.47 1mifA1 ARG 87 HB3 -0.27 -0.03 -0.00 -0.04 1.80 1.46 1mifA1 ARG 87 HG2 0.30 -0.08 -0.00 -0.04 1.67 1.85 1mifA1 ARG 87 HG3 0.04 0.01 0.06 -0.04 1.67 1.74 1mifA1 ARG 87 HD2 0.10 0.02 0.01 -0.04 3.22 3.31 1mifA1 ARG 87 HD3 0.15 -0.05 -0.02 -0.04 3.22 3.25 1mifA1 LEU 88 H -0.07 0.36 -0.19 -0.55 8.37 7.93 1mifA1 LEU 88 HA -0.14 0.29 1.01 -0.75 4.35 4.76 1mifA1 LEU 88 HB2 -0.08 0.08 0.01 -0.04 1.64 1.61 1mifA1 LEU 88 HB3 -0.11 -0.06 0.08 -0.04 1.64 1.50 1mifA1 LEU 88 HG -0.48 -0.08 -0.15 -0.04 1.64 0.89 1mifA1 LEU 88 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.65 1mifA1 LEU 88 HD23 -0.42 0.05 -0.07 -0.04 0.89 0.40 1mifA1 ARG 89 H -0.04 0.25 -0.29 -0.55 8.46 7.83 1mifA1 ARG 89 HA -0.03 0.20 0.38 -0.75 4.34 4.14 1mifA1 ARG 89 HB2 -0.04 0.15 -0.25 -0.04 1.90 1.72 1mifA1 ARG 89 HB3 -0.03 -0.11 0.21 -0.04 1.80 1.83 1mifA1 ARG 89 HG2 -0.03 -0.08 -0.04 -0.04 1.67 1.48 1mifA1 ARG 89 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.60 1mifA1 ARG 89 HD2 -0.04 0.04 -0.23 -0.04 3.22 2.96 1mifA1 ARG 89 HD3 -0.04 0.01 -0.27 -0.04 3.22 2.88 1mifA1 ILE 90 H -0.03 0.34 -0.23 -0.55 8.25 7.78 1mifA1 ILE 90 HA -0.05 0.13 0.72 -0.75 4.18 4.23 1mifA1 ILE 90 HB -0.01 -0.08 -0.33 -0.04 1.89 1.43 1mifA1 ILE 90 HG12 -0.04 -0.02 -0.22 -0.04 1.49 1.17 1mifA1 ILE 90 HG13 -0.04 0.11 -0.35 -0.04 1.21 0.89 1mifA1 ILE 90 HG23 -0.05 0.02 -0.41 -0.04 0.93 0.45 1mifA1 ILE 90 HD13 -0.01 -0.03 -0.23 -0.04 0.88 0.57 1mifA1 SER 91 H -0.07 0.21 0.06 -0.55 8.46 8.11 1mifA1 SER 91 HA -0.05 0.17 0.55 -0.75 4.49 4.41 1mifA1 SER 91 HB2 -0.06 0.07 0.06 -0.04 3.95 3.98 1mifA1 SER 91 HB3 -0.10 0.02 0.11 -0.04 3.93 3.92 1mifA1 PRO 92 HA -0.04 0.10 0.23 -0.51 4.44 4.22 1mifA1 PRO 92 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 1mifA1 PRO 92 HB3 -0.01 0.06 0.07 -0.04 2.02 2.11 1mifA1 PRO 92 HG2 -0.03 -0.03 0.05 -0.04 2.03 1.97 1mifA1 PRO 92 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 1mifA1 PRO 92 HD2 -0.04 0.05 0.18 -0.04 3.68 3.83 1mifA1 PRO 92 HD3 -0.02 0.24 0.22 -0.04 3.65 4.05 1mifA1 ASP 93 H -0.10 0.08 -0.32 -0.55 8.40 7.51 1mifA1 ASP 93 HA -0.10 0.14 0.56 -0.75 4.63 4.48 1mifA1 ASP 93 HB2 -0.10 0.01 0.10 -0.04 2.71 2.68 1mifA1 ASP 93 HB3 -0.06 -0.02 0.05 -0.04 2.70 2.63 1mifA1 ARG 94 H -0.27 0.60 -0.29 -0.55 8.46 7.94 1mifA1 ARG 94 HA -1.61 0.13 0.78 -0.75 4.34 2.89 1mifA1 ARG 94 HB2 -0.28 0.12 0.17 -0.04 1.90 1.87 1mifA1 ARG 94 HB3 -0.40 -0.02 0.31 -0.04 1.80 1.65 1mifA1 ARG 94 HG2 -0.54 -0.05 -0.04 -0.04 1.67 1.01 1mifA1 ARG 94 HG3 -0.32 -0.11 -0.20 -0.04 1.67 0.99 1mifA1 ARG 94 HD2 -0.12 -0.10 -0.04 -0.04 3.22 2.91 1mifA1 ARG 94 HD3 -0.14 0.03 0.02 -0.04 3.22 3.08 1mifA1 VAL 95 H -0.32 0.33 -0.42 -0.55 8.24 7.27 1mifA1 VAL 95 HA -0.02 0.24 1.04 -0.75 4.13 4.64 1mifA1 VAL 95 HB -0.02 0.09 -0.03 -0.04 2.12 2.13 1mifA1 VAL 95 HG13 0.09 -0.03 -0.32 -0.04 0.97 0.66 1mifA1 VAL 95 HG23 -0.03 -0.01 -0.40 -0.04 0.95 0.47 1mifA1 TYR 96 H 0.21 0.54 0.31 -0.55 8.29 8.80 1mifA1 TYR 96 HA 0.11 0.16 0.85 -0.75 4.56 4.92 1mifA1 TYR 96 HB2 0.11 0.02 0.19 -0.04 3.06 3.34 1mifA1 TYR 96 HB3 0.04 -0.02 0.00 -0.04 2.98 2.96 1mifA1 TYR 96 HD2 0.03 0.04 0.07 -0.04 7.15 7.25 1mifA1 TYR 96 HE2 -0.08 -0.00 0.01 -0.04 6.85 6.74 1mifA1 ILE 97 H 0.11 0.24 0.07 -0.55 8.25 8.12 1mifA1 ILE 97 HA -0.01 0.19 0.76 -0.75 4.18 4.37 1mifA1 ILE 97 HB -0.17 -0.03 0.01 -0.04 1.89 1.66 1mifA1 ILE 97 HG12 0.13 0.03 -0.23 -0.04 1.49 1.37 1mifA1 ILE 97 HG13 0.11 -0.11 -0.72 -0.04 1.21 0.45 1mifA1 ILE 97 HG23 -0.18 0.00 -0.28 -0.04 0.93 0.43 1mifA1 ILE 97 HD13 0.14 0.01 -0.16 -0.04 0.88 0.83 1mifA1 ASN 98 H -0.12 0.60 0.24 -0.55 8.53 8.70 1mifA1 ASN 98 HA -0.26 0.10 0.84 -0.75 4.76 4.69 1mifA1 ASN 98 HB2 -0.04 0.01 0.19 -0.04 2.88 3.00 1mifA1 ASN 98 HB3 -0.54 0.04 0.01 -0.04 2.79 2.25 1mifA1 ASN 98 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1mifA1 ASN 98 HD22 0.08 0.00 -0.00 -0.04 7.74 7.78 1mifA1 TYR 99 H -0.23 0.15 0.21 -0.55 8.29 7.88 1mifA1 TYR 99 HA -0.11 0.23 0.98 -0.75 4.56 4.91 1mifA1 TYR 99 HB2 -0.09 -0.05 0.12 -0.04 3.06 2.99 1mifA1 TYR 99 HB3 -0.02 -0.01 -0.01 -0.04 2.98 2.90 1mifA1 TYR 99 HD2 0.03 0.03 -0.00 -0.04 7.15 7.16 1mifA1 TYR 99 HE2 0.09 0.02 -0.07 -0.04 6.85 6.85 1mifA1 TYR 100 H 0.10 0.73 0.33 -0.55 8.29 8.90 1mifA1 TYR 100 HA 0.02 0.07 0.91 -0.75 4.56 4.81 1mifA1 TYR 100 HB2 -0.23 0.02 0.17 -0.04 3.06 2.98 1mifA1 TYR 100 HB3 0.04 0.00 -0.08 -0.04 2.98 2.91 1mifA1 TYR 100 HD2 -0.41 0.07 -0.15 -0.04 7.15 6.62 1mifA1 TYR 100 HE2 -0.08 -0.02 -0.08 -0.04 6.85 6.63 1mifA1 ASP 101 H 0.12 0.12 0.11 -0.55 8.40 8.20 1mifA1 ASP 101 HA 0.09 0.34 0.72 -0.75 4.63 5.03 1mifA1 ASP 101 HB2 0.05 -0.11 0.07 -0.04 2.71 2.68 1mifA1 ASP 101 HB3 0.06 -0.07 0.17 -0.04 2.70 2.82 1mifA1 MET 102 H 0.08 0.94 0.41 -0.55 8.47 9.35 1mifA1 MET 102 HA 0.09 0.10 0.88 -0.75 4.52 4.83 1mifA1 MET 102 HB2 0.06 -0.06 -0.25 -0.04 2.15 1.86 1mifA1 MET 102 HB3 0.07 0.03 -0.18 -0.04 2.03 1.91 1mifA1 MET 102 HG2 0.18 0.10 -0.23 -0.04 2.63 2.63 1mifA1 MET 102 HG3 0.12 -0.00 -0.20 -0.04 2.56 2.44 1mifA1 MET 102 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.05 1mifA1 ASN 103 H 0.06 0.16 0.14 -0.55 8.53 8.33 1mifA1 ASN 103 HA 0.03 0.13 0.60 -0.75 4.76 4.77 1mifA1 ASN 103 HB2 0.04 0.11 0.10 -0.04 2.88 3.08 1mifA1 ASN 103 HB3 0.04 -0.00 0.16 -0.04 2.79 2.95 1mifA1 ASN 103 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 1mifA1 ASN 103 HD22 0.03 0.09 0.04 -0.04 7.74 7.86 1mifA1 ALA 104 H 0.04 0.21 0.11 -0.55 8.40 8.21 1mifA1 ALA 104 HA 0.11 0.13 0.25 -0.75 4.34 4.08 1mifA1 ALA 104 HB3 0.10 0.01 -0.09 -0.04 1.41 1.39 1mifA1 ALA 105 H 0.06 0.05 -0.40 -0.55 8.40 7.56 1mifA1 ALA 105 HA 0.06 0.05 0.56 -0.75 4.34 4.26 1mifA1 ALA 105 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1mifA1 SER 106 H 0.06 0.35 -0.27 -0.55 8.46 8.05 1mifA1 SER 106 HA 0.04 0.18 0.65 -0.75 4.49 4.61 1mifA1 SER 106 HB2 0.05 0.01 0.13 -0.04 3.95 4.09 1mifA1 SER 106 HB3 0.03 0.02 0.18 -0.04 3.93 4.11 1mifA1 VAL 107 H 0.10 0.28 -0.62 -0.55 8.24 7.44 1mifA1 VAL 107 HA 0.08 0.16 0.86 -0.75 4.13 4.48 1mifA1 VAL 107 HB 0.25 -0.07 0.03 -0.04 2.12 2.30 1mifA1 VAL 107 HG13 0.23 0.01 -0.17 -0.04 0.97 0.99 1mifA1 VAL 107 HG23 0.08 0.01 -0.30 -0.04 0.95 0.70 1mifA1 GLY 108 H 0.07 0.16 0.10 -0.55 8.43 8.22 1mifA1 GLY 108 HA2 0.01 0.23 1.10 -0.51 4.01 4.84 1mifA1 GLY 108 HA3 0.02 -0.02 0.31 -0.51 4.01 3.81 1mifA1 TRP 109 H -0.05 0.84 0.23 -0.55 7.97 8.44 1mifA1 TRP 109 HA -0.04 0.02 0.45 -0.75 4.62 4.30 1mifA1 TRP 109 HB2 0.06 0.00 0.10 -0.04 3.23 3.35 1mifA1 TRP 109 HB3 -0.02 0.02 -0.30 -0.04 3.23 2.88 1mifA1 TRP 109 HD1 -1.29 -0.03 -0.23 -0.04 7.22 5.64 1mifA1 TRP 109 HE1 -0.28 0.02 -0.14 -0.04 10.20 9.76 1mifA1 TRP 109 HE3 0.11 -0.01 -0.02 -0.04 7.59 7.63 1mifA1 TRP 109 HZ2 0.10 0.00 -0.06 -0.04 7.44 7.44 1mifA1 TRP 109 HZ3 0.10 0.00 -0.03 -0.04 7.13 7.17 1mifA1 TRP 109 HH2 0.10 -0.01 -0.04 -0.04 7.19 7.20 1mifA1 ASN 110 H -0.32 0.14 0.09 -0.55 8.53 7.90 1mifA1 ASN 110 HA -0.47 0.02 0.38 -0.75 4.76 3.93 1mifA1 ASN 110 HB2 -2.24 -0.01 -0.06 -0.04 2.88 0.52 1mifA1 ASN 110 HB3 -1.72 0.12 -0.07 -0.04 2.79 1.08 1mifA1 ASN 110 HD21 -0.31 -0.01 -0.00 -0.04 7.03 6.66 1mifA1 ASN 110 HD22 -0.57 0.02 0.01 -0.04 7.74 7.16 1mifA1 ASN 111 H -0.22 0.05 -0.05 -0.55 8.53 7.76 1mifA1 ASN 111 HA -0.14 -0.03 0.29 -0.75 4.76 4.13 1mifA1 ASN 111 HB2 -0.19 0.21 -0.09 -0.04 2.88 2.77 1mifA1 ASN 111 HB3 -0.12 -0.02 0.18 -0.04 2.79 2.79 1mifA1 ASN 111 HD21 -0.10 -0.00 -0.01 -0.04 7.03 6.88 1mifA1 ASN 111 HD22 -0.10 0.02 0.04 -0.04 7.74 7.67 1mifA1 SER 112 H -0.26 0.39 -0.50 -0.55 8.46 7.54 1mifA1 SER 112 HA -0.09 0.06 0.56 -0.75 4.49 4.26 1mifA1 SER 112 HB2 -0.12 0.06 -0.15 -0.04 3.95 3.69 1mifA1 SER 112 HB3 -0.18 0.10 0.01 -0.04 3.93 3.82 1mifA1 THR 113 H -0.05 0.21 0.22 -0.55 8.28 8.11 1mifA1 THR 113 HA -0.06 0.16 1.07 -0.75 4.39 4.80 1mifA1 THR 113 HB 0.04 0.17 0.12 -0.04 4.32 4.61 1mifA1 THR 113 HG23 -0.00 -0.02 -0.20 -0.04 1.22 0.95 1mifA1 PHE 114 H 0.10 0.47 0.29 -0.55 8.34 8.64 1mifA1 PHE 114 HA 0.11 0.12 0.43 -0.75 4.62 4.53 1mifA1 PHE 114 HB2 -0.01 0.02 0.20 -0.04 3.15 3.32 1mifA1 PHE 114 HB3 -0.04 -0.08 0.17 -0.04 3.06 3.07 1mifA1 PHE 114 HD2 -0.05 0.02 -0.01 -0.04 7.28 7.20 1mifA1 PHE 114 HE2 -0.41 0.00 -0.10 -0.04 7.38 6.84 1mifA1 PHE 114 HZ -1.86 -0.01 -0.07 -0.04 7.32 5.33 1mifA1 ALA 115 H 0.08 0.09 -0.58 -0.55 8.40 7.44 1mifA1 ALA 115 HA 0.08 0.06 0.15 -0.75 4.34 3.88 1mifA1 ALA 115 HB3 0.05 -0.02 -0.05 -0.04 1.41 1.35