============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 8 0.840 6.351 -3.461 -11.923 -99.200 -91.000 PHE 10 1.000 3.893 -3.256 -6.023 -99.200 -91.000 HIS 30 0.900 -4.791 14.205 7.347 -99.200 -91.000 HIS 32 0.900 5.731 18.699 3.637 -99.200 -91.000 TYR 39 0.840 -0.253 8.650 -2.499 -99.200 -91.000 TYR 74 0.840 -10.130 9.091 4.834 -99.200 -91.000 HIS 83 0.900 -18.351 -1.745 4.063 -99.200 -91.000 PHE 90 1.000 -5.442 -3.825 -1.192 -99.200 -91.000 HIS 104 0.900 5.723 11.605 8.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1um1A18 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.61 1um1A18 GLY 1 HA3 0.00 -0.09 0.16 -0.51 4.01 3.57 1um1A18 SER 2 H 0.01 0.06 -0.08 -0.55 8.46 7.90 1um1A18 SER 2 HA 0.01 0.02 0.43 -0.75 4.49 4.19 1um1A18 SER 2 HB2 0.01 -0.03 -0.40 -0.04 3.95 3.49 1um1A18 SER 2 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1um1A18 SER 3 H 0.01 0.10 0.13 -0.55 8.46 8.16 1um1A18 SER 3 HA 0.01 0.14 0.75 -0.75 4.49 4.63 1um1A18 SER 3 HB2 0.01 -0.02 0.10 -0.04 3.95 3.99 1um1A18 SER 3 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 1um1A18 GLY 4 H 0.01 0.04 0.10 -0.55 8.43 8.03 1um1A18 GLY 4 HA2 0.02 -0.06 0.37 -0.51 4.01 3.82 1um1A18 GLY 4 HA3 0.02 0.10 0.36 -0.51 4.01 3.98 1um1A18 SER 5 H 0.02 0.00 0.09 -0.55 8.46 8.03 1um1A18 SER 5 HA 0.02 0.25 0.79 -0.75 4.49 4.79 1um1A18 SER 5 HB2 0.02 -0.07 -0.12 -0.04 3.95 3.74 1um1A18 SER 5 HB3 0.02 0.01 0.01 -0.04 3.93 3.93 1um1A18 SER 6 H 0.03 0.20 0.21 -0.55 8.46 8.34 1um1A18 SER 6 HA 0.04 0.11 0.54 -0.75 4.49 4.42 1um1A18 SER 6 HB2 0.03 -0.02 0.03 -0.04 3.95 3.95 1um1A18 SER 6 HB3 0.03 0.18 0.04 -0.04 3.93 4.13 1um1A18 GLY 7 H 0.07 0.13 0.11 -0.55 8.43 8.19 1um1A18 GLY 7 HA2 0.09 0.03 0.40 -0.51 4.01 4.02 1um1A18 GLY 7 HA3 0.07 0.22 0.89 -0.51 4.01 4.68 1um1A18 TYR 8 H 0.19 0.25 0.25 -0.55 8.29 8.43 1um1A18 TYR 8 HA 0.04 0.21 0.92 -0.75 4.56 4.98 1um1A18 TYR 8 HB2 0.04 0.05 -0.00 -0.04 3.06 3.11 1um1A18 TYR 8 HB3 0.06 -0.03 0.07 -0.04 2.98 3.04 1um1A18 TYR 8 HD2 0.08 -0.04 -0.02 -0.04 7.15 7.12 1um1A18 TYR 8 HE2 0.09 -0.05 -0.04 -0.04 6.85 6.81 1um1A18 VAL 9 H -0.67 0.25 0.23 -0.55 8.24 7.50 1um1A18 VAL 9 HA -0.38 0.11 1.08 -0.75 4.13 4.19 1um1A18 VAL 9 HB -0.23 -0.04 0.01 -0.04 2.12 1.82 1um1A18 VAL 9 HG13 -0.24 -0.01 -0.12 -0.04 0.97 0.55 1um1A18 VAL 9 HG23 -0.11 0.01 -0.24 -0.04 0.95 0.56 1um1A18 PHE 10 H -0.48 0.73 0.30 -0.55 8.34 8.34 1um1A18 PHE 10 HA -0.12 0.10 0.88 -0.75 4.62 4.73 1um1A18 PHE 10 HB2 0.13 0.06 0.06 -0.04 3.15 3.36 1um1A18 PHE 10 HB3 0.13 -0.01 -0.21 -0.04 3.06 2.92 1um1A18 PHE 10 HD2 0.02 0.09 -0.24 -0.04 7.28 7.10 1um1A18 PHE 10 HE2 0.04 -0.03 -0.25 -0.04 7.38 7.10 1um1A18 PHE 10 HZ 0.03 -0.02 -0.16 -0.04 7.32 7.12 1um1A18 THR 11 H 0.09 0.13 0.17 -0.55 8.28 8.12 1um1A18 THR 11 HA -0.11 0.18 0.82 -0.75 4.39 4.52 1um1A18 THR 11 HB 0.03 0.03 0.08 -0.04 4.32 4.42 1um1A18 THR 11 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.00 1um1A18 VAL 12 H 0.02 0.18 0.29 -0.55 8.24 8.18 1um1A18 VAL 12 HA 0.15 0.16 0.84 -0.75 4.13 4.54 1um1A18 VAL 12 HB 0.28 -0.06 0.09 -0.04 2.12 2.38 1um1A18 VAL 12 HG13 0.22 -0.00 -0.03 -0.04 0.97 1.11 1um1A18 VAL 12 HG23 0.14 0.11 -0.29 -0.04 0.95 0.86 1um1A18 GLU 13 H 0.08 0.23 0.09 -0.55 8.60 8.45 1um1A18 GLU 13 HA -0.03 0.40 1.22 -0.75 4.29 5.11 1um1A18 GLU 13 HB2 0.02 -0.01 0.15 -0.04 2.09 2.20 1um1A18 GLU 13 HB3 -0.00 0.05 0.00 -0.04 1.99 2.00 1um1A18 GLU 13 HG2 -0.07 0.02 -0.12 -0.04 2.34 2.13 1um1A18 GLU 13 HG3 -0.01 -0.09 -0.18 -0.04 2.34 2.02 1um1A18 LEU 14 H 0.08 0.60 0.30 -0.55 8.37 8.80 1um1A18 LEU 14 HA 0.08 0.20 0.90 -0.75 4.35 4.77 1um1A18 LEU 14 HB2 0.32 0.02 0.01 -0.04 1.64 1.95 1um1A18 LEU 14 HB3 0.12 -0.04 0.00 -0.04 1.64 1.69 1um1A18 LEU 14 HG 0.10 -0.08 -0.13 -0.04 1.64 1.49 1um1A18 LEU 14 HD13 0.08 0.05 -0.27 -0.04 0.93 0.74 1um1A18 LEU 14 HD23 0.24 0.02 -0.27 -0.04 0.89 0.84 1um1A18 GLU 15 H 0.05 0.12 0.14 -0.55 8.60 8.37 1um1A18 GLU 15 HA 0.02 0.37 1.14 -0.75 4.29 5.07 1um1A18 GLU 15 HB2 0.02 -0.01 0.09 -0.04 2.09 2.14 1um1A18 GLU 15 HB3 0.02 -0.09 0.20 -0.04 1.99 2.09 1um1A18 GLU 15 HG2 0.02 0.02 -0.14 -0.04 2.34 2.20 1um1A18 GLU 15 HG3 0.01 0.18 0.05 -0.04 2.34 2.55 1um1A18 ARG 16 H 0.03 0.29 0.11 -0.55 8.46 8.34 1um1A18 ARG 16 HA 0.05 -0.03 0.36 -0.75 4.34 3.97 1um1A18 ARG 16 HB2 0.03 0.21 0.00 -0.04 1.90 2.10 1um1A18 ARG 16 HB3 0.02 -0.07 -0.09 -0.04 1.80 1.63 1um1A18 ARG 16 HG2 0.03 0.07 0.04 -0.04 1.67 1.77 1um1A18 ARG 16 HG3 0.05 -0.06 -0.02 -0.04 1.67 1.60 1um1A18 ARG 16 HD2 0.04 0.05 -0.12 -0.04 3.22 3.15 1um1A18 ARG 16 HD3 0.03 -0.10 -0.20 -0.04 3.22 2.91 1um1A18 GLY 17 H 0.03 0.92 0.49 -0.55 8.43 9.33 1um1A18 GLY 17 HA2 0.02 0.23 0.80 -0.51 4.01 4.55 1um1A18 GLY 17 HA3 0.02 -0.10 0.45 -0.51 4.01 3.86 1um1A18 PRO 18 HA 0.01 0.18 0.51 -0.51 4.44 4.63 1um1A18 PRO 18 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 1um1A18 PRO 18 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1um1A18 PRO 18 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1um1A18 PRO 18 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 1um1A18 PRO 18 HD2 0.01 0.03 0.22 -0.04 3.68 3.91 1um1A18 PRO 18 HD3 0.01 0.20 0.25 -0.04 3.65 4.07 1um1A18 SER 19 H 0.01 -0.07 -0.26 -0.55 8.46 7.59 1um1A18 SER 19 HA 0.00 0.30 0.94 -0.75 4.49 4.97 1um1A18 SER 19 HB2 0.00 -0.05 -0.00 -0.04 3.95 3.86 1um1A18 SER 19 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.84 1um1A18 GLY 20 H 0.01 -0.02 -0.18 -0.55 8.43 7.69 1um1A18 GLY 20 HA2 0.01 0.22 0.26 -0.51 4.01 3.99 1um1A18 GLY 20 HA3 -0.00 0.09 0.77 -0.51 4.01 4.36 1um1A18 LEU 21 H -0.01 0.10 0.13 -0.55 8.37 8.04 1um1A18 LEU 21 HA 0.03 0.22 0.74 -0.75 4.35 4.58 1um1A18 LEU 21 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.54 1um1A18 LEU 21 HB3 0.04 -0.05 0.09 -0.04 1.64 1.69 1um1A18 LEU 21 HG 0.07 0.11 -0.79 -0.04 1.64 0.99 1um1A18 LEU 21 HD13 0.13 0.03 -0.12 -0.04 0.93 0.93 1um1A18 LEU 21 HD23 0.23 0.01 -0.18 -0.04 0.89 0.91 1um1A18 GLY 22 H -0.01 0.08 0.01 -0.55 8.43 7.97 1um1A18 GLY 22 HA2 -0.02 0.10 0.30 -0.51 4.01 3.88 1um1A18 GLY 22 HA3 -0.01 0.08 0.36 -0.51 4.01 3.93 1um1A18 MET 23 H -0.05 0.12 -0.14 -0.55 8.47 7.85 1um1A18 MET 23 HA -0.05 0.32 0.97 -0.75 4.52 5.00 1um1A18 MET 23 HB2 -0.14 -0.06 -0.20 -0.04 2.15 1.70 1um1A18 MET 23 HB3 -0.15 -0.03 0.03 -0.04 2.03 1.84 1um1A18 MET 23 HG2 -0.10 0.01 -0.06 -0.04 2.63 2.44 1um1A18 MET 23 HG3 -0.10 0.09 -0.07 -0.04 2.56 2.45 1um1A18 MET 23 HE3 -0.61 0.00 -0.09 -0.04 2.10 1.36 1um1A18 GLY 24 H -0.03 0.82 0.15 -0.55 8.43 8.82 1um1A18 GLY 24 HA2 -0.03 0.12 0.43 -0.51 4.01 4.03 1um1A18 GLY 24 HA3 -0.02 0.01 0.41 -0.51 4.01 3.89 1um1A18 LEU 25 H -0.05 0.57 0.31 -0.55 8.37 8.66 1um1A18 LEU 25 HA -0.00 0.22 0.52 -0.75 4.35 4.33 1um1A18 LEU 25 HB2 -0.06 -0.01 0.04 -0.04 1.64 1.57 1um1A18 LEU 25 HB3 -0.05 -0.05 -0.09 -0.04 1.64 1.42 1um1A18 LEU 25 HG -0.11 0.27 0.01 -0.04 1.64 1.77 1um1A18 LEU 25 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.58 1um1A18 LEU 25 HD23 -0.11 -0.05 -0.35 -0.04 0.89 0.34 1um1A18 ILE 26 H 0.08 0.68 0.36 -0.55 8.25 8.82 1um1A18 ILE 26 HA 0.07 0.13 0.90 -0.75 4.18 4.53 1um1A18 ILE 26 HB 0.03 0.04 -0.15 -0.04 1.89 1.77 1um1A18 ILE 26 HG12 0.11 0.07 -0.09 -0.04 1.49 1.53 1um1A18 ILE 26 HG13 -0.01 -0.22 0.16 -0.04 1.21 1.10 1um1A18 ILE 26 HG23 0.08 0.07 -0.09 -0.04 0.93 0.94 1um1A18 ILE 26 HD13 0.05 0.03 -0.04 -0.04 0.88 0.88 1um1A18 ASP 27 H 0.08 0.15 0.16 -0.55 8.40 8.24 1um1A18 ASP 27 HA 0.20 0.10 0.58 -0.75 4.63 4.75 1um1A18 ASP 27 HB2 0.14 0.02 0.15 -0.04 2.71 2.99 1um1A18 ASP 27 HB3 0.10 -0.01 0.25 -0.04 2.70 3.00 1um1A18 GLY 28 H 0.34 0.95 0.54 -0.55 8.43 9.71 1um1A18 GLY 28 HA2 -0.07 -0.02 0.28 -0.51 4.01 3.69 1um1A18 GLY 28 HA3 0.14 0.20 0.27 -0.51 4.01 4.11 1um1A18 MET 29 H 0.12 -0.15 -0.53 -0.55 8.47 7.35 1um1A18 MET 29 HA 0.01 0.03 0.21 -0.75 4.52 4.02 1um1A18 MET 29 HB2 0.08 -0.15 0.00 -0.04 2.15 2.04 1um1A18 MET 29 HB3 0.01 0.03 -0.12 -0.04 2.03 1.92 1um1A18 MET 29 HG2 0.06 0.09 -0.46 -0.04 2.63 2.27 1um1A18 MET 29 HG3 0.06 -0.11 -0.09 -0.04 2.56 2.37 1um1A18 MET 29 HE3 0.02 0.00 -0.26 -0.04 2.10 1.81 1um1A18 HIS 30 H 0.20 0.08 -0.02 -0.55 8.41 8.13 1um1A18 HIS 30 HA -0.00 -0.02 0.36 -0.75 4.63 4.22 1um1A18 HIS 30 HB2 0.02 -0.05 0.22 -0.04 3.26 3.41 1um1A18 HIS 30 HB3 0.03 0.04 -0.03 -0.04 3.20 3.20 1um1A18 HIS 30 HD2 -0.08 -0.07 0.04 -0.04 6.97 6.81 1um1A18 HIS 30 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.69 1um1A18 THR 31 H 0.10 0.24 -0.41 -0.55 8.28 7.66 1um1A18 THR 31 HA 0.12 0.11 0.60 -0.75 4.39 4.47 1um1A18 THR 31 HB 0.03 -0.04 -0.06 -0.04 4.32 4.21 1um1A18 THR 31 HG23 0.10 0.01 0.01 -0.04 1.22 1.29 1um1A18 HIS 32 H 0.15 0.34 0.21 -0.55 8.41 8.56 1um1A18 HIS 32 HA -0.03 0.04 0.34 -0.75 4.63 4.22 1um1A18 HIS 32 HB2 -0.03 0.18 0.25 -0.04 3.26 3.62 1um1A18 HIS 32 HB3 -0.03 -0.11 0.04 -0.04 3.20 3.06 1um1A18 HIS 32 HD2 -0.03 -0.05 -0.03 -0.04 6.97 6.82 1um1A18 HIS 32 HE1 -0.04 -0.03 0.02 -0.04 7.75 7.65 1um1A18 LEU 33 H 0.01 0.05 -0.78 -0.55 8.37 7.10 1um1A18 LEU 33 HA -0.06 -0.08 0.25 -0.75 4.35 3.71 1um1A18 LEU 33 HB2 -0.17 -0.01 -0.02 -0.04 1.64 1.40 1um1A18 LEU 33 HB3 -0.21 0.13 0.01 -0.04 1.64 1.52 1um1A18 LEU 33 HG -0.14 -0.04 0.06 -0.04 1.64 1.47 1um1A18 LEU 33 HD13 -0.13 0.01 0.06 -0.04 0.93 0.83 1um1A18 LEU 33 HD23 -0.70 0.00 -0.06 -0.04 0.89 0.10 1um1A18 GLY 34 H -0.05 1.10 -0.40 -0.55 8.43 8.53 1um1A18 GLY 34 HA2 -0.05 0.07 0.33 -0.51 4.01 3.85 1um1A18 GLY 34 HA3 -0.08 -0.05 0.33 -0.51 4.01 3.69 1um1A18 ALA 35 H -0.06 0.13 -0.94 -0.55 8.40 6.99 1um1A18 ALA 35 HA 0.01 0.18 0.88 -0.75 4.34 4.66 1um1A18 ALA 35 HB3 -0.00 0.02 -0.06 -0.04 1.41 1.33 1um1A18 PRO 36 HA 0.10 -0.03 0.55 -0.51 4.44 4.55 1um1A18 PRO 36 HB2 0.06 0.02 0.01 -0.04 2.28 2.33 1um1A18 PRO 36 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1um1A18 PRO 36 HG2 0.05 0.02 0.09 -0.04 2.03 2.14 1um1A18 PRO 36 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 1um1A18 PRO 36 HD2 0.06 0.10 0.20 -0.04 3.68 4.00 1um1A18 PRO 36 HD3 0.03 0.23 0.22 -0.04 3.65 4.09 1um1A18 GLY 37 H 0.14 0.03 0.21 -0.55 8.43 8.27 1um1A18 GLY 37 HA2 0.01 -0.11 0.46 -0.51 4.01 3.86 1um1A18 GLY 37 HA3 0.02 0.32 0.92 -0.51 4.01 4.76 1um1A18 LEU 38 H -0.21 0.17 0.28 -0.55 8.37 8.06 1um1A18 LEU 38 HA 0.12 0.25 1.01 -0.75 4.35 4.98 1um1A18 LEU 38 HB2 -0.12 -0.02 0.10 -0.04 1.64 1.57 1um1A18 LEU 38 HB3 -0.06 0.02 -0.01 -0.04 1.64 1.55 1um1A18 LEU 38 HG -0.05 0.01 -0.09 -0.04 1.64 1.47 1um1A18 LEU 38 HD13 0.08 0.04 -0.26 -0.04 0.93 0.75 1um1A18 LEU 38 HD23 0.04 0.00 -0.23 -0.04 0.89 0.67 1um1A18 TYR 39 H 0.17 0.46 0.34 -0.55 8.29 8.72 1um1A18 TYR 39 HA -0.01 0.04 0.78 -0.75 4.56 4.62 1um1A18 TYR 39 HB2 0.02 -0.06 0.01 -0.04 3.06 2.99 1um1A18 TYR 39 HB3 0.01 0.31 0.02 -0.04 2.98 3.29 1um1A18 TYR 39 HD2 0.02 0.12 -0.19 -0.04 7.15 7.07 1um1A18 TYR 39 HE2 0.02 -0.02 -0.25 -0.04 6.85 6.56 1um1A18 ILE 40 H 0.06 0.24 -0.06 -0.55 8.25 7.95 1um1A18 ILE 40 HA -0.01 -0.02 0.25 -0.75 4.18 3.65 1um1A18 ILE 40 HB 0.03 -0.00 0.15 -0.04 1.89 2.03 1um1A18 ILE 40 HG12 -0.08 -0.04 -0.15 -0.04 1.49 1.18 1um1A18 ILE 40 HG13 -0.02 -0.05 -0.12 -0.04 1.21 0.98 1um1A18 ILE 40 HG23 -0.01 -0.04 -0.26 -0.04 0.93 0.58 1um1A18 ILE 40 HD13 -0.00 0.05 -0.12 -0.04 0.88 0.77 1um1A18 GLN 41 H -0.01 0.01 0.13 -0.55 8.47 8.05 1um1A18 GLN 41 HA -0.01 0.24 1.02 -0.75 4.36 4.86 1um1A18 GLN 41 HB2 0.01 -0.03 0.06 -0.04 2.15 2.14 1um1A18 GLN 41 HB3 -0.02 -0.09 0.14 -0.04 2.02 2.01 1um1A18 GLN 41 HG2 -0.10 0.09 0.20 -0.04 2.40 2.54 1um1A18 GLN 41 HG3 -0.03 0.06 0.06 -0.04 2.39 2.44 1um1A18 GLN 41 HE21 -0.08 -0.05 0.00 -0.04 6.97 6.81 1um1A18 GLN 41 HE22 -0.14 -0.07 0.02 -0.04 7.69 7.46 1um1A18 THR 42 H -0.02 0.03 0.30 -0.55 8.28 8.04 1um1A18 THR 42 HA -0.02 0.21 0.67 -0.75 4.39 4.49 1um1A18 THR 42 HB -0.02 -0.01 -0.07 -0.04 4.32 4.17 1um1A18 THR 42 HG23 -0.04 0.06 -0.12 -0.04 1.22 1.07 1um1A18 LEU 43 H -0.01 0.27 0.05 -0.55 8.37 8.14 1um1A18 LEU 43 HA -0.02 0.21 1.00 -0.75 4.35 4.79 1um1A18 LEU 43 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 1um1A18 LEU 43 HB3 -0.00 0.02 -0.02 -0.04 1.64 1.60 1um1A18 LEU 43 HG 0.00 0.18 -0.12 -0.04 1.64 1.67 1um1A18 LEU 43 HD13 -0.01 0.00 -0.19 -0.04 0.93 0.69 1um1A18 LEU 43 HD23 -0.01 -0.06 -0.52 -0.04 0.89 0.26 1um1A18 LEU 44 H -0.02 0.22 -0.04 -0.55 8.37 7.99 1um1A18 LEU 44 HA -0.01 0.13 0.39 -0.75 4.35 4.11 1um1A18 LEU 44 HB2 -0.01 -0.16 0.04 -0.04 1.64 1.47 1um1A18 LEU 44 HB3 -0.01 -0.07 0.03 -0.04 1.64 1.55 1um1A18 LEU 44 HG -0.01 0.06 0.05 -0.04 1.64 1.71 1um1A18 LEU 44 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 1um1A18 LEU 44 HD23 -0.00 0.06 -0.07 -0.04 0.89 0.84 1um1A18 PRO 45 HA -0.00 0.09 0.57 -0.51 4.44 4.59 1um1A18 PRO 45 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.28 1um1A18 PRO 45 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 1um1A18 PRO 45 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 1um1A18 PRO 45 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 1um1A18 PRO 45 HD2 -0.00 0.06 0.19 -0.04 3.68 3.89 1um1A18 PRO 45 HD3 -0.01 0.16 0.23 -0.04 3.65 4.00 1um1A18 GLY 46 H 0.00 0.17 0.17 -0.55 8.43 8.23 1um1A18 GLY 46 HA2 0.00 0.04 0.34 -0.51 4.01 3.88 1um1A18 GLY 46 HA3 0.00 0.07 0.40 -0.51 4.01 3.98 1um1A18 SER 47 H 0.00 0.12 -0.54 -0.55 8.46 7.50 1um1A18 SER 47 HA 0.01 0.21 0.60 -0.75 4.49 4.56 1um1A18 SER 47 HB2 0.00 -0.14 -0.18 -0.04 3.95 3.59 1um1A18 SER 47 HB3 -0.00 0.05 -0.27 -0.04 3.93 3.67 1um1A18 PRO 48 HA 0.03 0.18 0.52 -0.51 4.44 4.65 1um1A18 PRO 48 HB2 0.06 -0.04 0.06 -0.04 2.28 2.32 1um1A18 PRO 48 HB3 0.04 0.11 0.14 -0.04 2.02 2.27 1um1A18 PRO 48 HG2 0.04 -0.05 0.15 -0.04 2.03 2.12 1um1A18 PRO 48 HG3 0.03 0.33 0.10 -0.04 2.03 2.45 1um1A18 PRO 48 HD2 0.01 0.03 -0.27 -0.04 3.68 3.41 1um1A18 PRO 48 HD3 0.02 0.19 0.09 -0.04 3.65 3.90 1um1A18 ALA 49 H 0.02 0.32 0.07 -0.55 8.40 8.27 1um1A18 ALA 49 HA 0.04 -0.01 0.30 -0.75 4.34 3.91 1um1A18 ALA 49 HB3 -0.04 0.05 0.04 -0.04 1.41 1.43 1um1A18 ALA 50 H 0.00 0.06 -0.49 -0.55 8.40 7.43 1um1A18 ALA 50 HA 0.01 0.09 0.35 -0.75 4.34 4.03 1um1A18 ALA 50 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.34 1um1A18 ALA 51 H 0.01 0.42 -0.11 -0.55 8.40 8.18 1um1A18 ALA 51 HA 0.01 -0.04 0.30 -0.75 4.34 3.85 1um1A18 ALA 51 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 1um1A18 ASP 52 H 0.03 0.55 -0.69 -0.55 8.40 7.73 1um1A18 ASP 52 HA 0.03 -0.05 0.31 -0.75 4.63 4.17 1um1A18 ASP 52 HB2 0.05 0.04 0.09 -0.04 2.71 2.85 1um1A18 ASP 52 HB3 0.05 -0.08 0.06 -0.04 2.70 2.69 1um1A18 GLY 53 H 0.02 0.53 -0.09 -0.55 8.43 8.34 1um1A18 GLY 53 HA2 0.00 0.04 0.33 -0.51 4.01 3.88 1um1A18 GLY 53 HA3 -0.00 0.11 0.66 -0.51 4.01 4.27 1um1A18 ARG 54 H -0.01 0.35 -0.32 -0.55 8.46 7.92 1um1A18 ARG 54 HA -0.11 0.03 0.25 -0.75 4.34 3.75 1um1A18 ARG 54 HB2 -0.05 0.07 0.06 -0.04 1.90 1.93 1um1A18 ARG 54 HB3 -0.01 -0.03 -0.11 -0.04 1.80 1.60 1um1A18 ARG 54 HG2 -0.27 0.01 0.02 -0.04 1.67 1.39 1um1A18 ARG 54 HG3 -0.49 -0.00 -0.03 -0.04 1.67 1.10 1um1A18 ARG 54 HD2 -1.42 -0.04 -0.18 -0.04 3.22 1.54 1um1A18 ARG 54 HD3 -0.40 0.04 0.09 -0.04 3.22 2.91 1um1A18 LEU 55 H 0.07 0.04 -0.48 -0.55 8.37 7.45 1um1A18 LEU 55 HA 0.19 -0.08 0.34 -0.75 4.35 4.06 1um1A18 LEU 55 HB2 0.05 0.22 0.04 -0.04 1.64 1.90 1um1A18 LEU 55 HB3 0.04 -0.03 -0.11 -0.04 1.64 1.49 1um1A18 LEU 55 HG 0.17 -0.05 -0.05 -0.04 1.64 1.68 1um1A18 LEU 55 HD13 0.03 0.01 0.01 -0.04 0.93 0.95 1um1A18 LEU 55 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 1um1A18 SER 56 H 0.12 0.03 0.24 -0.55 8.46 8.31 1um1A18 SER 56 HA 0.03 0.26 0.82 -0.75 4.49 4.85 1um1A18 SER 56 HB2 0.07 -0.09 0.00 -0.04 3.95 3.89 1um1A18 SER 56 HB3 0.04 -0.01 0.05 -0.04 3.93 3.96 1um1A18 LEU 57 H 0.02 0.17 0.06 -0.55 8.37 8.07 1um1A18 LEU 57 HA 0.02 -0.02 0.30 -0.75 4.35 3.91 1um1A18 LEU 57 HB2 0.01 -0.04 0.05 -0.04 1.64 1.62 1um1A18 LEU 57 HB3 -0.00 0.24 -0.12 -0.04 1.64 1.72 1um1A18 LEU 57 HG 0.00 -0.02 -0.04 -0.04 1.64 1.54 1um1A18 LEU 57 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.88 1um1A18 LEU 57 HD23 -0.00 -0.05 -0.54 -0.04 0.89 0.26 1um1A18 GLY 58 H 0.05 0.43 0.10 -0.55 8.43 8.47 1um1A18 GLY 58 HA2 0.07 0.16 0.36 -0.51 4.01 4.09 1um1A18 GLY 58 HA3 0.06 0.04 0.74 -0.51 4.01 4.34 1um1A18 ASP 59 H 0.09 0.23 -0.28 -0.55 8.40 7.89 1um1A18 ASP 59 HA 0.12 0.06 0.30 -0.75 4.63 4.36 1um1A18 ASP 59 HB2 0.06 -0.04 0.08 -0.04 2.71 2.76 1um1A18 ASP 59 HB3 0.04 -0.05 0.06 -0.04 2.70 2.71 1um1A18 ARG 60 H 0.00 0.13 0.30 -0.55 8.46 8.34 1um1A18 ARG 60 HA -0.35 0.31 1.17 -0.75 4.34 4.72 1um1A18 ARG 60 HB2 0.17 0.10 -0.01 -0.04 1.90 2.12 1um1A18 ARG 60 HB3 -0.03 -0.11 0.13 -0.04 1.80 1.75 1um1A18 ARG 60 HG2 -0.40 0.15 -0.08 -0.04 1.67 1.30 1um1A18 ARG 60 HG3 -1.52 0.10 0.11 -0.04 1.67 0.33 1um1A18 ARG 60 HD2 0.18 -0.03 -0.01 -0.04 3.22 3.32 1um1A18 ARG 60 HD3 -0.06 -0.07 -0.06 -0.04 3.22 2.99 1um1A18 ILE 61 H -0.33 0.41 0.21 -0.55 8.25 7.99 1um1A18 ILE 61 HA -0.13 0.11 0.65 -0.75 4.18 4.06 1um1A18 ILE 61 HB -0.13 -0.01 0.06 -0.04 1.89 1.78 1um1A18 ILE 61 HG12 -0.17 0.03 -0.17 -0.04 1.49 1.14 1um1A18 ILE 61 HG13 -0.14 0.01 -0.11 -0.04 1.21 0.92 1um1A18 ILE 61 HG23 0.03 -0.04 -0.04 -0.04 0.93 0.85 1um1A18 ILE 61 HD13 -0.14 0.01 -0.27 -0.04 0.88 0.43 1um1A18 LEU 62 H -0.09 0.13 0.35 -0.55 8.37 8.21 1um1A18 LEU 62 HA -0.08 0.23 0.97 -0.75 4.35 4.71 1um1A18 LEU 62 HB2 -0.09 -0.06 0.10 -0.04 1.64 1.55 1um1A18 LEU 62 HB3 -0.07 -0.05 0.03 -0.04 1.64 1.51 1um1A18 LEU 62 HG -0.13 0.27 -0.07 -0.04 1.64 1.67 1um1A18 LEU 62 HD13 -0.09 -0.02 -0.15 -0.04 0.93 0.63 1um1A18 LEU 62 HD23 -0.09 0.00 -0.29 -0.04 0.89 0.48 1um1A18 GLU 63 H -0.06 0.02 0.36 -0.55 8.60 8.38 1um1A18 GLU 63 HA -0.04 0.20 0.80 -0.75 4.29 4.50 1um1A18 GLU 63 HB2 -0.06 -0.03 -0.04 -0.04 2.09 1.91 1um1A18 GLU 63 HB3 -0.05 -0.11 -0.14 -0.04 1.99 1.65 1um1A18 GLU 63 HG2 -0.04 -0.00 -0.18 -0.04 2.34 2.07 1um1A18 GLU 63 HG3 -0.05 0.05 -0.66 -0.04 2.34 1.63 1um1A18 VAL 64 H -0.05 0.27 0.03 -0.55 8.24 7.95 1um1A18 VAL 64 HA -0.14 0.36 0.82 -0.75 4.13 4.42 1um1A18 VAL 64 HB -0.00 0.02 -0.00 -0.04 2.12 2.10 1um1A18 VAL 64 HG13 -0.05 0.01 -0.12 -0.04 0.97 0.77 1um1A18 VAL 64 HG23 0.24 0.03 0.09 -0.04 0.95 1.27 1um1A18 ASN 65 H -0.21 0.22 0.13 -0.55 8.53 8.12 1um1A18 ASN 65 HA -0.13 0.03 0.35 -0.75 4.76 4.25 1um1A18 ASN 65 HB2 -0.09 0.15 -0.37 -0.04 2.88 2.53 1um1A18 ASN 65 HB3 -0.06 0.04 0.21 -0.04 2.79 2.94 1um1A18 ASN 65 HD21 -0.08 0.06 -0.08 -0.04 7.03 6.89 1um1A18 ASN 65 HD22 -0.08 0.06 0.03 -0.04 7.74 7.71 1um1A18 GLY 66 H -0.08 -0.12 -0.57 -0.55 8.43 7.11 1um1A18 GLY 66 HA2 -0.05 -0.04 0.14 -0.51 4.01 3.55 1um1A18 GLY 66 HA3 -0.05 0.21 0.55 -0.51 4.01 4.21 1um1A18 SER 67 H -0.05 0.16 -0.33 -0.55 8.46 7.70 1um1A18 SER 67 HA -0.03 0.21 0.95 -0.75 4.49 4.87 1um1A18 SER 67 HB2 -0.03 0.16 0.01 -0.04 3.95 4.04 1um1A18 SER 67 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.89 1um1A18 SER 68 H -0.02 0.22 0.04 -0.55 8.46 8.16 1um1A18 SER 68 HA -0.03 0.00 0.37 -0.75 4.49 4.08 1um1A18 SER 68 HB2 -0.02 0.01 0.17 -0.04 3.95 4.07 1um1A18 SER 68 HB3 -0.02 -0.01 0.03 -0.04 3.93 3.89 1um1A18 LEU 69 H -0.03 0.49 0.32 -0.55 8.37 8.60 1um1A18 LEU 69 HA -0.02 0.16 0.87 -0.75 4.35 4.61 1um1A18 LEU 69 HB2 -0.02 -0.00 -0.04 -0.04 1.64 1.53 1um1A18 LEU 69 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.51 1um1A18 LEU 69 HG -0.02 0.10 -0.06 -0.04 1.64 1.63 1um1A18 LEU 69 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 1um1A18 LEU 69 HD23 -0.03 -0.04 -0.07 -0.04 0.89 0.70 1um1A18 LEU 70 H -0.02 0.23 -0.29 -0.55 8.37 7.74 1um1A18 LEU 70 HA -0.03 0.16 0.70 -0.75 4.35 4.43 1um1A18 LEU 70 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 1um1A18 LEU 70 HB3 -0.01 0.05 0.01 -0.04 1.64 1.65 1um1A18 LEU 70 HG -0.02 -0.04 -0.06 -0.04 1.64 1.48 1um1A18 LEU 70 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1um1A18 LEU 70 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 1um1A18 GLY 71 H -0.03 0.29 0.19 -0.55 8.43 8.34 1um1A18 GLY 71 HA2 0.01 -0.09 0.29 -0.51 4.01 3.72 1um1A18 GLY 71 HA3 0.02 0.05 0.22 -0.51 4.01 3.79 1um1A18 LEU 72 H -0.00 0.03 -0.44 -0.55 8.37 7.42 1um1A18 LEU 72 HA 0.01 0.20 0.60 -0.75 4.35 4.41 1um1A18 LEU 72 HB2 -0.00 0.11 -0.02 -0.04 1.64 1.69 1um1A18 LEU 72 HB3 -0.01 -0.05 -0.09 -0.04 1.64 1.46 1um1A18 LEU 72 HG -0.00 -0.07 -0.38 -0.04 1.64 1.15 1um1A18 LEU 72 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 1um1A18 LEU 72 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.63 1um1A18 GLY 73 H 0.02 0.19 0.13 -0.55 8.43 8.23 1um1A18 GLY 73 HA2 0.06 0.09 0.38 -0.51 4.01 4.03 1um1A18 GLY 73 HA3 0.04 0.06 0.36 -0.51 4.01 3.96 1um1A18 TYR 74 H 0.18 0.20 0.18 -0.55 8.29 8.30 1um1A18 TYR 74 HA -0.00 0.11 0.40 -0.75 4.56 4.32 1um1A18 TYR 74 HB2 0.02 0.05 0.15 -0.04 3.06 3.24 1um1A18 TYR 74 HB3 0.01 -0.04 0.16 -0.04 2.98 3.06 1um1A18 TYR 74 HD2 -0.01 -0.03 -0.09 -0.04 7.15 6.98 1um1A18 TYR 74 HE2 -0.04 0.03 -0.03 -0.04 6.85 6.76 1um1A18 LEU 75 H 0.16 0.09 -0.20 -0.55 8.37 7.88 1um1A18 LEU 75 HA -0.06 0.13 0.42 -0.75 4.35 4.08 1um1A18 LEU 75 HB2 0.09 -0.05 0.06 -0.04 1.64 1.69 1um1A18 LEU 75 HB3 0.03 0.07 -0.04 -0.04 1.64 1.66 1um1A18 LEU 75 HG 0.20 -0.02 0.00 -0.04 1.64 1.77 1um1A18 LEU 75 HD13 0.06 0.02 -0.00 -0.04 0.93 0.96 1um1A18 LEU 75 HD23 0.04 0.02 0.04 -0.04 0.89 0.94 1um1A18 ARG 76 H 0.00 0.17 -0.59 -0.55 8.46 7.49 1um1A18 ARG 76 HA -0.02 0.15 0.61 -0.75 4.34 4.33 1um1A18 ARG 76 HB2 0.01 -0.09 0.10 -0.04 1.90 1.88 1um1A18 ARG 76 HB3 -0.01 0.03 -0.11 -0.04 1.80 1.67 1um1A18 ARG 76 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 1um1A18 ARG 76 HG3 0.01 -0.02 0.00 -0.04 1.67 1.63 1um1A18 ARG 76 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.14 1um1A18 ARG 76 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 1um1A18 ALA 77 H -0.04 0.95 -0.04 -0.55 8.40 8.73 1um1A18 ALA 77 HA -0.04 0.03 0.29 -0.75 4.34 3.87 1um1A18 ALA 77 HB3 -0.05 -0.02 -0.03 -0.04 1.41 1.26 1um1A18 VAL 78 H -0.22 0.57 -0.28 -0.55 8.24 7.76 1um1A18 VAL 78 HA -0.19 -0.00 0.37 -0.75 4.13 3.55 1um1A18 VAL 78 HB -0.64 0.08 0.12 -0.04 2.12 1.64 1um1A18 VAL 78 HG13 -0.24 -0.07 -0.05 -0.04 0.97 0.56 1um1A18 VAL 78 HG23 -0.26 -0.02 -0.03 -0.04 0.95 0.60 1um1A18 ASP 79 H -0.13 0.25 -0.46 -0.55 8.40 7.51 1um1A18 ASP 79 HA -0.24 -0.01 0.31 -0.75 4.63 3.93 1um1A18 ASP 79 HB2 -0.06 0.31 0.28 -0.04 2.71 3.19 1um1A18 ASP 79 HB3 -0.03 0.05 0.14 -0.04 2.70 2.82 1um1A18 LEU 80 H -0.04 0.64 -0.15 -0.55 8.37 8.27 1um1A18 LEU 80 HA 0.01 0.03 0.23 -0.75 4.35 3.88 1um1A18 LEU 80 HB2 -0.02 0.12 0.12 -0.04 1.64 1.82 1um1A18 LEU 80 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.51 1um1A18 LEU 80 HG -0.01 0.02 -0.04 -0.04 1.64 1.57 1um1A18 LEU 80 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.78 1um1A18 LEU 80 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1um1A18 ILE 81 H -0.02 0.39 -0.20 -0.55 8.25 7.88 1um1A18 ILE 81 HA 0.08 -0.03 0.38 -0.75 4.18 3.86 1um1A18 ILE 81 HB -0.02 0.10 0.15 -0.04 1.89 2.08 1um1A18 ILE 81 HG12 0.22 -0.07 -0.02 -0.04 1.49 1.58 1um1A18 ILE 81 HG13 0.29 -0.02 -0.00 -0.04 1.21 1.43 1um1A18 ILE 81 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.78 1um1A18 ILE 81 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 1um1A18 ARG 82 H -0.09 0.98 0.05 -0.55 8.46 8.85 1um1A18 ARG 82 HA -0.06 -0.10 0.34 -0.75 4.34 3.76 1um1A18 ARG 82 HB2 -0.17 -0.12 0.04 -0.04 1.90 1.61 1um1A18 ARG 82 HB3 -0.26 0.06 0.16 -0.04 1.80 1.72 1um1A18 ARG 82 HG2 -1.04 0.04 -0.19 -0.04 1.67 0.44 1um1A18 ARG 82 HG3 -0.22 -0.03 -0.24 -0.04 1.67 1.14 1um1A18 ARG 82 HD2 -0.20 -0.04 -0.06 -0.04 3.22 2.88 1um1A18 ARG 82 HD3 -0.41 -0.03 -0.05 -0.04 3.22 2.68 1um1A18 HIS 83 H -0.08 1.17 -0.14 -0.55 8.41 8.82 1um1A18 HIS 83 HA -0.01 0.04 0.67 -0.75 4.63 4.58 1um1A18 HIS 83 HB2 -0.01 0.05 0.05 -0.04 3.26 3.31 1um1A18 HIS 83 HB3 -0.01 -0.05 0.20 -0.04 3.20 3.30 1um1A18 HIS 83 HD2 -0.01 -0.04 -0.03 -0.04 6.97 6.84 1um1A18 HIS 83 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 1um1A18 GLY 84 H 0.05 0.51 -0.73 -0.55 8.43 7.71 1um1A18 GLY 84 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1um1A18 GLY 84 HA3 0.03 -0.11 0.43 -0.51 4.01 3.85 1um1A18 GLY 85 H 0.00 0.22 0.11 -0.55 8.43 8.21 1um1A18 GLY 85 HA2 0.01 0.11 0.41 -0.51 4.01 4.03 1um1A18 GLY 85 HA3 -0.01 0.06 0.34 -0.51 4.01 3.89 1um1A18 LYS 86 H -0.00 0.18 0.14 -0.55 8.42 8.18 1um1A18 LYS 86 HA 0.01 0.12 0.38 -0.75 4.32 4.07 1um1A18 LYS 86 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1um1A18 LYS 86 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 1um1A18 LYS 86 HG2 0.00 0.07 0.08 -0.04 1.46 1.57 1um1A18 LYS 86 HG3 0.00 -0.01 0.11 -0.04 1.46 1.52 1um1A18 LYS 86 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1um1A18 LYS 86 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1um1A18 LYS 86 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1um1A18 LYS 86 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.98 1um1A18 LYS 87 H -0.02 0.04 -0.51 -0.55 8.42 7.37 1um1A18 LYS 87 HA -0.02 0.25 1.05 -0.75 4.32 4.84 1um1A18 LYS 87 HB2 -0.03 -0.06 0.01 -0.04 1.87 1.76 1um1A18 LYS 87 HB3 -0.05 -0.03 -0.02 -0.04 1.79 1.65 1um1A18 LYS 87 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 1um1A18 LYS 87 HG3 -0.01 0.02 -0.12 -0.04 1.46 1.31 1um1A18 LYS 87 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.55 1um1A18 LYS 87 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.54 1um1A18 LYS 87 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.89 1um1A18 LYS 87 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1um1A18 MET 88 H -0.05 0.83 0.37 -0.55 8.47 9.07 1um1A18 MET 88 HA -0.24 0.15 1.08 -0.75 4.52 4.76 1um1A18 MET 88 HB2 0.06 0.01 0.12 -0.04 2.15 2.30 1um1A18 MET 88 HB3 -0.31 -0.03 0.00 -0.04 2.03 1.66 1um1A18 MET 88 HG2 -0.04 0.03 -0.10 -0.04 2.63 2.48 1um1A18 MET 88 HG3 0.06 0.00 -0.00 -0.04 2.56 2.58 1um1A18 MET 88 HE3 -0.09 -0.01 0.07 -0.04 2.10 2.03 1um1A18 ARG 89 H -0.52 0.16 0.26 -0.55 8.46 7.81 1um1A18 ARG 89 HA -0.35 0.50 1.25 -0.75 4.34 4.99 1um1A18 ARG 89 HB2 -0.17 0.10 -0.06 -0.04 1.90 1.73 1um1A18 ARG 89 HB3 -0.23 -0.24 0.13 -0.04 1.80 1.43 1um1A18 ARG 89 HG2 -0.13 -0.06 -0.00 -0.04 1.67 1.44 1um1A18 ARG 89 HG3 -0.09 0.06 -0.10 -0.04 1.67 1.50 1um1A18 ARG 89 HD2 -0.11 0.00 -0.17 -0.04 3.22 2.91 1um1A18 ARG 89 HD3 -0.14 -0.12 -0.47 -0.04 3.22 2.44 1um1A18 PHE 90 H -0.08 0.36 0.34 -0.55 8.34 8.40 1um1A18 PHE 90 HA -0.08 0.35 1.00 -0.75 4.62 5.14 1um1A18 PHE 90 HB2 -0.08 -0.02 0.13 -0.04 3.15 3.14 1um1A18 PHE 90 HB3 -0.10 0.00 0.02 -0.04 3.06 2.94 1um1A18 PHE 90 HD2 -0.04 0.04 -0.03 -0.04 7.28 7.21 1um1A18 PHE 90 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.22 1um1A18 PHE 90 HZ -0.02 0.03 -0.09 -0.04 7.32 7.20 1um1A18 LEU 91 H -0.03 0.45 0.27 -0.55 8.37 8.52 1um1A18 LEU 91 HA -0.17 0.17 0.76 -0.75 4.35 4.35 1um1A18 LEU 91 HB2 -0.09 -0.04 0.03 -0.04 1.64 1.50 1um1A18 LEU 91 HB3 -0.09 -0.25 0.28 -0.04 1.64 1.54 1um1A18 LEU 91 HG -0.15 0.09 -0.15 -0.04 1.64 1.38 1um1A18 LEU 91 HD13 -0.13 0.01 -0.18 -0.04 0.93 0.59 1um1A18 LEU 91 HD23 -0.07 0.00 -0.10 -0.04 0.89 0.67 1um1A18 VAL 92 H -0.53 0.51 0.33 -0.55 8.24 8.00 1um1A18 VAL 92 HA -0.27 0.40 0.84 -0.75 4.13 4.35 1um1A18 VAL 92 HB -1.92 0.07 0.05 -0.04 2.12 0.28 1um1A18 VAL 92 HG13 -0.02 -0.00 0.03 -0.04 0.97 0.93 1um1A18 VAL 92 HG23 -0.18 0.01 -0.12 -0.04 0.95 0.61 1um1A18 ALA 93 H -0.13 0.25 0.33 -0.55 8.40 8.30 1um1A18 ALA 93 HA -0.12 0.12 1.12 -0.75 4.34 4.70 1um1A18 ALA 93 HB3 -0.05 0.03 -0.01 -0.04 1.41 1.34 1um1A18 LYS 94 H 0.13 0.47 0.26 -0.55 8.42 8.72 1um1A18 LYS 94 HA 0.23 0.02 0.51 -0.75 4.32 4.32 1um1A18 LYS 94 HB2 0.29 0.02 0.24 -0.04 1.87 2.38 1um1A18 LYS 94 HB3 0.17 0.03 0.12 -0.04 1.79 2.07 1um1A18 LYS 94 HG2 0.36 -0.04 -0.05 -0.04 1.46 1.70 1um1A18 LYS 94 HG3 0.42 -0.03 -0.03 -0.04 1.46 1.78 1um1A18 LYS 94 HD2 0.11 0.06 0.01 -0.04 1.69 1.83 1um1A18 LYS 94 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1um1A18 LYS 94 HE2 0.12 -0.05 0.00 -0.04 2.99 3.02 1um1A18 LYS 94 HE3 0.06 0.02 -0.01 -0.04 2.99 3.03 1um1A18 SER 95 H 0.13 0.16 0.29 -0.55 8.46 8.49 1um1A18 SER 95 HA 0.08 0.13 0.61 -0.75 4.49 4.55 1um1A18 SER 95 HB2 0.11 0.07 0.09 -0.04 3.95 4.18 1um1A18 SER 95 HB3 0.08 0.06 0.01 -0.04 3.93 4.05 1um1A18 ASP 96 H 0.05 0.11 0.16 -0.55 8.40 8.17 1um1A18 ASP 96 HA 0.04 0.27 0.83 -0.75 4.63 5.02 1um1A18 ASP 96 HB2 0.03 -0.09 0.09 -0.04 2.71 2.69 1um1A18 ASP 96 HB3 0.04 0.12 0.07 -0.04 2.70 2.88 1um1A18 VAL 97 H 0.03 0.20 0.14 -0.55 8.24 8.07 1um1A18 VAL 97 HA 0.03 0.14 0.33 -0.75 4.13 3.87 1um1A18 VAL 97 HB 0.02 0.06 0.03 -0.04 2.12 2.19 1um1A18 VAL 97 HG13 0.02 0.03 0.07 -0.04 0.97 1.05 1um1A18 VAL 97 HG23 0.02 -0.01 0.07 -0.04 0.95 0.99 1um1A18 GLU 98 H 0.02 0.07 -0.23 -0.55 8.60 7.91 1um1A18 GLU 98 HA 0.02 0.06 0.33 -0.75 4.29 3.94 1um1A18 GLU 98 HB2 0.02 -0.07 0.06 -0.04 2.09 2.05 1um1A18 GLU 98 HB3 0.02 0.09 -0.02 -0.04 1.99 2.04 1um1A18 GLU 98 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1um1A18 GLU 98 HG3 0.02 -0.09 0.06 -0.04 2.34 2.29 1um1A18 THR 99 H 0.02 0.07 -0.16 -0.55 8.28 7.66 1um1A18 THR 99 HA -0.02 0.02 0.35 -0.75 4.39 3.98 1um1A18 THR 99 HB 0.04 0.13 0.15 -0.04 4.32 4.60 1um1A18 THR 99 HG23 0.03 0.00 -0.13 -0.04 1.22 1.09 1um1A18 ALA 100 H 0.03 0.28 -0.29 -0.55 8.40 7.87 1um1A18 ALA 100 HA 0.02 0.04 0.51 -0.75 4.34 4.17 1um1A18 ALA 100 HB3 0.03 0.06 0.12 -0.04 1.41 1.58 1um1A18 LYS 101 H 0.02 0.64 0.09 -0.55 8.42 8.62 1um1A18 LYS 101 HA 0.03 -0.03 0.37 -0.75 4.32 3.93 1um1A18 LYS 101 HB2 0.02 0.07 0.22 -0.04 1.87 2.15 1um1A18 LYS 101 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1um1A18 LYS 101 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 1um1A18 LYS 101 HG3 0.02 -0.01 -0.40 -0.04 1.46 1.03 1um1A18 LYS 101 HD2 0.01 0.04 -0.03 -0.04 1.69 1.67 1um1A18 LYS 101 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1um1A18 LYS 101 HE2 0.01 -0.15 -0.14 -0.04 2.99 2.67 1um1A18 LYS 101 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1um1A18 LYS 102 H 0.02 0.55 -0.10 -0.55 8.42 8.34 1um1A18 LYS 102 HA 0.06 0.00 0.34 -0.75 4.32 3.98 1um1A18 LYS 102 HB2 0.00 0.14 0.02 -0.04 1.87 1.99 1um1A18 LYS 102 HB3 0.08 -0.14 -0.16 -0.04 1.79 1.52 1um1A18 LYS 102 HG2 0.13 0.02 -0.12 -0.04 1.46 1.44 1um1A18 LYS 102 HG3 0.06 -0.06 -0.05 -0.04 1.46 1.36 1um1A18 LYS 102 HD2 0.00 0.00 -0.23 -0.04 1.69 1.42 1um1A18 LYS 102 HD3 -0.00 0.07 -0.11 -0.04 1.68 1.59 1um1A18 LYS 102 HE2 0.04 0.01 -0.08 -0.04 2.99 2.93 1um1A18 LYS 102 HE3 0.02 -0.12 -0.12 -0.04 2.99 2.74 1um1A18 ILE 103 H 0.02 0.29 -0.41 -0.55 8.25 7.60 1um1A18 ILE 103 HA 0.05 -0.15 0.49 -0.75 4.18 3.82 1um1A18 ILE 103 HB 0.01 0.04 0.34 -0.04 1.89 2.25 1um1A18 ILE 103 HG12 -0.11 -0.08 0.08 -0.04 1.49 1.34 1um1A18 ILE 103 HG13 -0.05 -0.01 0.05 -0.04 1.21 1.17 1um1A18 ILE 103 HG23 0.01 0.05 0.04 -0.04 0.93 0.99 1um1A18 ILE 103 HD13 -0.06 -0.03 -0.04 -0.04 0.88 0.71 1um1A18 HIS 104 H 0.08 0.60 -0.02 -0.55 8.41 8.52 1um1A18 HIS 104 HA -0.01 -0.08 0.33 -0.75 4.63 4.12 1um1A18 HIS 104 HB2 -0.02 -0.10 0.11 -0.04 3.26 3.21 1um1A18 HIS 104 HB3 -0.02 0.11 -0.26 -0.04 3.20 2.98 1um1A18 HIS 104 HD2 0.01 0.14 -0.06 -0.04 6.97 7.02 1um1A18 HIS 104 HE1 -0.00 -0.07 -0.23 -0.04 7.75 7.41 1um1A18 SER 105 H -0.20 0.07 0.12 -0.55 8.46 7.91 1um1A18 SER 105 HA -0.45 0.23 0.80 -0.75 4.49 4.31 1um1A18 SER 105 HB2 -0.08 -0.13 0.09 -0.04 3.95 3.79 1um1A18 SER 105 HB3 -0.11 -0.06 0.03 -0.04 3.93 3.75 1um1A18 GLY 106 H -0.02 0.12 0.14 -0.55 8.43 8.13 1um1A18 GLY 106 HA2 0.10 0.17 0.76 -0.51 4.01 4.53 1um1A18 GLY 106 HA3 0.02 0.02 0.39 -0.51 4.01 3.92 1um1A18 PRO 107 HA 0.04 0.14 0.54 -0.51 4.44 4.65 1um1A18 PRO 107 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 1um1A18 PRO 107 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1um1A18 PRO 107 HG2 0.01 0.02 0.02 -0.04 2.03 2.05 1um1A18 PRO 107 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1um1A18 PRO 107 HD2 0.02 0.09 0.19 -0.04 3.68 3.93 1um1A18 PRO 107 HD3 0.04 0.14 0.21 -0.04 3.65 4.00 1um1A18 SER 108 H 0.01 0.27 0.16 -0.55 8.46 8.36 1um1A18 SER 108 HA 0.01 0.06 0.55 -0.75 4.49 4.36 1um1A18 SER 108 HB2 0.02 0.11 -0.28 -0.04 3.95 3.76 1um1A18 SER 108 HB3 0.01 0.01 -0.07 -0.04 3.93 3.83 1um1A18 SER 109 H 0.00 0.11 0.12 -0.55 8.46 8.14 1um1A18 SER 109 HA 0.00 0.04 0.41 -0.75 4.49 4.18 1um1A18 SER 109 HB2 0.00 -0.01 0.15 -0.04 3.95 4.05 1um1A18 SER 109 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 1um1A18 GLY 110 H -0.00 0.26 0.13 -0.55 8.43 8.28 1um1A18 GLY 110 HA2 -0.00 0.11 0.28 -0.51 4.01 3.89 1um1A18 GLY 110 HA3 -0.01 0.14 0.20 -0.51 4.01 3.83