============================================================================= 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 8.900 -1.809 -11.265 -99.200 -91.000 PHE 10 1.000 3.589 -2.968 -5.876 -99.200 -91.000 HIS 30 0.900 -5.438 14.301 6.254 -99.200 -91.000 HIS 32 0.900 6.623 18.022 4.661 -99.200 -91.000 TYR 39 0.840 0.128 9.224 -2.709 -99.200 -91.000 TYR 74 0.840 -9.049 8.228 4.618 -99.200 -91.000 HIS 83 0.900 -19.367 -2.163 3.200 -99.200 -91.000 PHE 90 1.000 -5.546 -3.875 -0.987 -99.200 -91.000 HIS 104 0.900 9.266 6.881 5.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1um1A11 GLY 1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.64 1um1A11 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.58 1um1A11 SER 2 H 0.00 0.18 0.04 -0.55 8.46 8.13 1um1A11 SER 2 HA 0.00 0.02 0.39 -0.75 4.49 4.15 1um1A11 SER 2 HB2 0.00 0.23 -0.35 -0.04 3.95 3.79 1um1A11 SER 2 HB3 0.00 -0.06 -0.08 -0.04 3.93 3.75 1um1A11 SER 3 H 0.00 0.24 0.06 -0.55 8.46 8.21 1um1A11 SER 3 HA 0.00 0.07 0.56 -0.75 4.49 4.36 1um1A11 SER 3 HB2 0.00 0.12 -0.03 -0.04 3.95 4.00 1um1A11 SER 3 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.85 1um1A11 GLY 4 H 0.00 0.17 -0.01 -0.55 8.43 8.04 1um1A11 GLY 4 HA2 0.00 0.19 0.66 -0.51 4.01 4.36 1um1A11 GLY 4 HA3 0.00 -0.06 0.35 -0.51 4.01 3.79 1um1A11 SER 5 H 0.00 0.04 0.08 -0.55 8.46 8.03 1um1A11 SER 5 HA -0.01 0.19 0.73 -0.75 4.49 4.65 1um1A11 SER 5 HB2 0.00 -0.03 -0.18 -0.04 3.95 3.70 1um1A11 SER 5 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.77 1um1A11 SER 6 H -0.00 0.04 0.12 -0.55 8.46 8.07 1um1A11 SER 6 HA 0.00 -0.01 0.44 -0.75 4.49 4.17 1um1A11 SER 6 HB2 -0.00 -0.03 -0.34 -0.04 3.95 3.54 1um1A11 SER 6 HB3 -0.00 0.07 0.15 -0.04 3.93 4.10 1um1A11 GLY 7 H -0.00 0.22 0.16 -0.55 8.43 8.26 1um1A11 GLY 7 HA2 -0.09 0.09 0.39 -0.51 4.01 3.89 1um1A11 GLY 7 HA3 -0.16 0.15 0.34 -0.51 4.01 3.83 1um1A11 TYR 8 H -0.60 0.28 0.21 -0.55 8.29 7.62 1um1A11 TYR 8 HA 0.04 0.15 0.95 -0.75 4.56 4.95 1um1A11 TYR 8 HB2 0.06 0.10 0.07 -0.04 3.06 3.25 1um1A11 TYR 8 HB3 0.04 0.02 -0.06 -0.04 2.98 2.93 1um1A11 TYR 8 HD2 0.09 0.02 -0.26 -0.04 7.15 6.96 1um1A11 TYR 8 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 1um1A11 VAL 9 H 0.18 0.14 0.18 -0.55 8.24 8.19 1um1A11 VAL 9 HA 0.16 0.11 0.97 -0.75 4.13 4.61 1um1A11 VAL 9 HB 0.05 -0.02 0.01 -0.04 2.12 2.12 1um1A11 VAL 9 HG13 -0.08 0.02 -0.20 -0.04 0.97 0.67 1um1A11 VAL 9 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.79 1um1A11 PHE 10 H -0.18 0.73 0.34 -0.55 8.34 8.68 1um1A11 PHE 10 HA 0.05 0.07 0.79 -0.75 4.62 4.79 1um1A11 PHE 10 HB2 0.06 0.05 0.06 -0.04 3.15 3.27 1um1A11 PHE 10 HB3 0.14 0.01 -0.25 -0.04 3.06 2.92 1um1A11 PHE 10 HD2 0.11 0.11 -0.23 -0.04 7.28 7.22 1um1A11 PHE 10 HE2 0.06 -0.03 -0.33 -0.04 7.38 7.04 1um1A11 PHE 10 HZ 0.05 -0.05 -0.21 -0.04 7.32 7.07 1um1A11 THR 11 H 0.13 0.12 0.17 -0.55 8.28 8.15 1um1A11 THR 11 HA -0.05 0.21 0.84 -0.75 4.39 4.65 1um1A11 THR 11 HB 0.05 0.03 0.06 -0.04 4.32 4.41 1um1A11 THR 11 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1um1A11 VAL 12 H 0.04 0.20 0.26 -0.55 8.24 8.20 1um1A11 VAL 12 HA 0.15 0.16 0.81 -0.75 4.13 4.50 1um1A11 VAL 12 HB 0.31 -0.10 0.13 -0.04 2.12 2.42 1um1A11 VAL 12 HG13 0.23 0.00 -0.02 -0.04 0.97 1.14 1um1A11 VAL 12 HG23 0.27 0.12 -0.28 -0.04 0.95 1.03 1um1A11 GLU 13 H 0.05 0.23 0.08 -0.55 8.60 8.42 1um1A11 GLU 13 HA -0.09 0.30 1.06 -0.75 4.29 4.80 1um1A11 GLU 13 HB2 0.00 -0.01 0.13 -0.04 2.09 2.18 1um1A11 GLU 13 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 1um1A11 GLU 13 HG2 -0.08 0.02 -0.14 -0.04 2.34 2.11 1um1A11 GLU 13 HG3 -0.03 -0.10 -0.17 -0.04 2.34 2.00 1um1A11 LEU 14 H -0.06 0.77 0.31 -0.55 8.37 8.84 1um1A11 LEU 14 HA 0.05 0.23 0.86 -0.75 4.35 4.73 1um1A11 LEU 14 HB2 0.21 0.03 0.00 -0.04 1.64 1.84 1um1A11 LEU 14 HB3 0.11 -0.11 -0.02 -0.04 1.64 1.58 1um1A11 LEU 14 HG 0.16 -0.13 -0.29 -0.04 1.64 1.34 1um1A11 LEU 14 HD13 0.08 0.08 -0.26 -0.04 0.93 0.79 1um1A11 LEU 14 HD23 0.24 0.04 -0.27 -0.04 0.89 0.86 1um1A11 GLU 15 H 0.04 0.15 0.11 -0.55 8.60 8.35 1um1A11 GLU 15 HA 0.00 0.34 1.19 -0.75 4.29 5.07 1um1A11 GLU 15 HB2 0.01 0.02 0.01 -0.04 2.09 2.09 1um1A11 GLU 15 HB3 0.02 -0.07 0.15 -0.04 1.99 2.05 1um1A11 GLU 15 HG2 0.01 -0.03 -0.21 -0.04 2.34 2.08 1um1A11 GLU 15 HG3 0.01 0.20 -0.01 -0.04 2.34 2.49 1um1A11 ARG 16 H 0.02 0.27 0.06 -0.55 8.46 8.26 1um1A11 ARG 16 HA 0.05 -0.17 0.34 -0.75 4.34 3.80 1um1A11 ARG 16 HB2 0.02 0.17 0.18 -0.04 1.90 2.23 1um1A11 ARG 16 HB3 0.02 0.02 0.14 -0.04 1.80 1.94 1um1A11 ARG 16 HG2 0.03 0.07 -0.02 -0.04 1.67 1.71 1um1A11 ARG 16 HG3 0.05 -0.16 -0.01 -0.04 1.67 1.52 1um1A11 ARG 16 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 1um1A11 ARG 16 HD3 0.03 0.13 -0.04 -0.04 3.22 3.30 1um1A11 GLY 17 H 0.04 -0.27 0.36 -0.55 8.43 8.01 1um1A11 GLY 17 HA2 0.02 0.24 0.64 -0.51 4.01 4.40 1um1A11 GLY 17 HA3 0.02 0.01 0.54 -0.51 4.01 4.07 1um1A11 PRO 18 HA 0.01 0.18 0.53 -0.51 4.44 4.66 1um1A11 PRO 18 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 1um1A11 PRO 18 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 1um1A11 PRO 18 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 1um1A11 PRO 18 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 1um1A11 PRO 18 HD2 0.02 0.11 0.28 -0.04 3.68 4.04 1um1A11 PRO 18 HD3 0.01 0.17 0.27 -0.04 3.65 4.06 1um1A11 SER 19 H 0.02 -0.06 -0.30 -0.55 8.46 7.57 1um1A11 SER 19 HA 0.01 0.26 0.87 -0.75 4.49 4.88 1um1A11 SER 19 HB2 0.01 0.10 -0.06 -0.04 3.95 3.96 1um1A11 SER 19 HB3 0.01 -0.01 0.05 -0.04 3.93 3.95 1um1A11 GLY 20 H 0.02 0.01 -0.30 -0.55 8.43 7.62 1um1A11 GLY 20 HA2 0.03 0.10 0.26 -0.51 4.01 3.89 1um1A11 GLY 20 HA3 0.02 0.20 0.57 -0.51 4.01 4.29 1um1A11 LEU 21 H 0.03 -0.15 0.17 -0.55 8.37 7.87 1um1A11 LEU 21 HA 0.06 -0.03 0.36 -0.75 4.35 3.98 1um1A11 LEU 21 HB2 0.04 0.24 0.40 -0.04 1.64 2.29 1um1A11 LEU 21 HB3 0.10 -0.10 0.12 -0.04 1.64 1.72 1um1A11 LEU 21 HG 0.08 -0.18 -0.57 -0.04 1.64 0.93 1um1A11 LEU 21 HD13 0.18 0.08 -0.05 -0.04 0.93 1.10 1um1A11 LEU 21 HD23 0.18 -0.01 -0.16 -0.04 0.89 0.86 1um1A11 GLY 22 H 0.01 0.14 0.02 -0.55 8.43 8.06 1um1A11 GLY 22 HA2 0.00 0.13 0.25 -0.51 4.01 3.89 1um1A11 GLY 22 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 1um1A11 MET 23 H -0.03 0.31 0.04 -0.55 8.47 8.24 1um1A11 MET 23 HA -0.03 0.24 0.84 -0.75 4.52 4.81 1um1A11 MET 23 HB2 -0.17 -0.08 -0.06 -0.04 2.15 1.80 1um1A11 MET 23 HB3 -0.16 -0.00 0.08 -0.04 2.03 1.90 1um1A11 MET 23 HG2 -0.07 0.05 -0.03 -0.04 2.63 2.54 1um1A11 MET 23 HG3 -0.07 0.06 -0.04 -0.04 2.56 2.47 1um1A11 MET 23 HE3 -0.98 -0.02 -0.07 -0.04 2.10 0.99 1um1A11 GLY 24 H -0.00 1.04 0.26 -0.55 8.43 9.19 1um1A11 GLY 24 HA2 0.01 0.15 0.44 -0.51 4.01 4.09 1um1A11 GLY 24 HA3 0.02 -0.03 0.46 -0.51 4.01 3.95 1um1A11 LEU 25 H -0.03 0.76 0.30 -0.55 8.37 8.86 1um1A11 LEU 25 HA 0.03 0.21 0.56 -0.75 4.35 4.40 1um1A11 LEU 25 HB2 -0.09 -0.00 0.07 -0.04 1.64 1.57 1um1A11 LEU 25 HB3 -0.06 -0.04 -0.08 -0.04 1.64 1.42 1um1A11 LEU 25 HG -0.14 0.25 0.06 -0.04 1.64 1.78 1um1A11 LEU 25 HD13 -0.25 -0.01 -0.09 -0.04 0.93 0.54 1um1A11 LEU 25 HD23 -0.09 -0.05 -0.36 -0.04 0.89 0.35 1um1A11 ILE 26 H 0.12 0.82 0.44 -0.55 8.25 9.08 1um1A11 ILE 26 HA 0.24 0.14 0.88 -0.75 4.18 4.69 1um1A11 ILE 26 HB 0.12 0.06 -0.17 -0.04 1.89 1.85 1um1A11 ILE 26 HG12 0.15 0.04 -0.01 -0.04 1.49 1.63 1um1A11 ILE 26 HG13 0.14 -0.15 0.18 -0.04 1.21 1.34 1um1A11 ILE 26 HG23 0.12 0.05 -0.15 -0.04 0.93 0.90 1um1A11 ILE 26 HD13 0.11 0.02 -0.04 -0.04 0.88 0.94 1um1A11 ASP 27 H 0.06 0.16 0.17 -0.55 8.40 8.24 1um1A11 ASP 27 HA 0.14 0.16 0.66 -0.75 4.63 4.83 1um1A11 ASP 27 HB2 -0.21 0.03 0.20 -0.04 2.71 2.69 1um1A11 ASP 27 HB3 -0.22 -0.15 0.23 -0.04 2.70 2.51 1um1A11 GLY 28 H 0.37 0.84 0.42 -0.55 8.43 9.51 1um1A11 GLY 28 HA2 -0.06 -0.04 0.28 -0.51 4.01 3.68 1um1A11 GLY 28 HA3 0.10 0.29 0.29 -0.51 4.01 4.18 1um1A11 MET 29 H 0.06 -0.17 -0.74 -0.55 8.47 7.07 1um1A11 MET 29 HA 0.03 0.09 0.29 -0.75 4.52 4.17 1um1A11 MET 29 HB2 -0.01 -0.14 -0.01 -0.04 2.15 1.95 1um1A11 MET 29 HB3 0.03 0.05 -0.05 -0.04 2.03 2.02 1um1A11 MET 29 HG2 0.05 0.10 -0.43 -0.04 2.63 2.31 1um1A11 MET 29 HG3 0.01 -0.15 -0.06 -0.04 2.56 2.33 1um1A11 MET 29 HE3 0.03 -0.03 -0.19 -0.04 2.10 1.87 1um1A11 HIS 30 H 0.08 0.13 0.04 -0.55 8.41 8.12 1um1A11 HIS 30 HA -0.03 0.03 0.40 -0.75 4.63 4.27 1um1A11 HIS 30 HB2 -0.00 -0.04 0.22 -0.04 3.26 3.39 1um1A11 HIS 30 HB3 -0.02 0.02 0.00 -0.04 3.20 3.16 1um1A11 HIS 30 HD2 -0.04 0.05 -0.07 -0.04 6.97 6.87 1um1A11 HIS 30 HE1 -0.16 -0.01 0.03 -0.04 7.75 7.56 1um1A11 THR 31 H 0.09 0.23 -0.32 -0.55 8.28 7.73 1um1A11 THR 31 HA 0.05 0.12 0.55 -0.75 4.39 4.36 1um1A11 THR 31 HB 0.03 0.00 -0.05 -0.04 4.32 4.26 1um1A11 THR 31 HG23 0.07 0.01 -0.06 -0.04 1.22 1.21 1um1A11 HIS 32 H 0.12 0.25 0.17 -0.55 8.41 8.40 1um1A11 HIS 32 HA -0.01 0.04 0.29 -0.75 4.63 4.20 1um1A11 HIS 32 HB2 -0.00 0.09 0.24 -0.04 3.26 3.55 1um1A11 HIS 32 HB3 -0.01 -0.09 0.14 -0.04 3.20 3.19 1um1A11 HIS 32 HD2 -0.01 0.02 0.04 -0.04 6.97 6.98 1um1A11 HIS 32 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 1um1A11 LEU 33 H 0.02 -0.04 -0.92 -0.55 8.37 6.89 1um1A11 LEU 33 HA -0.03 -0.08 0.32 -0.75 4.35 3.80 1um1A11 LEU 33 HB2 -0.17 -0.04 -0.02 -0.04 1.64 1.37 1um1A11 LEU 33 HB3 -0.18 0.27 0.17 -0.04 1.64 1.87 1um1A11 LEU 33 HG -0.36 0.06 0.03 -0.04 1.64 1.34 1um1A11 LEU 33 HD13 -0.66 -0.00 -0.06 -0.04 0.93 0.17 1um1A11 LEU 33 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.75 1um1A11 GLY 34 H -0.02 0.96 0.13 -0.55 8.43 8.95 1um1A11 GLY 34 HA2 0.00 0.05 0.38 -0.51 4.01 3.93 1um1A11 GLY 34 HA3 -0.00 0.06 0.52 -0.51 4.01 4.08 1um1A11 ALA 35 H -0.06 0.02 -0.72 -0.55 8.40 7.10 1um1A11 ALA 35 HA 0.03 0.14 0.53 -0.75 4.34 4.28 1um1A11 ALA 35 HB3 0.01 0.01 -0.05 -0.04 1.41 1.33 1um1A11 PRO 36 HA 0.10 -0.02 0.52 -0.51 4.44 4.53 1um1A11 PRO 36 HB2 0.04 -0.01 -0.01 -0.04 2.28 2.26 1um1A11 PRO 36 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1um1A11 PRO 36 HG2 0.05 0.02 0.07 -0.04 2.03 2.12 1um1A11 PRO 36 HG3 0.03 0.05 0.08 -0.04 2.03 2.16 1um1A11 PRO 36 HD2 0.07 0.08 0.19 -0.04 3.68 3.98 1um1A11 PRO 36 HD3 0.04 0.22 0.23 -0.04 3.65 4.10 1um1A11 GLY 37 H 0.09 0.00 0.17 -0.55 8.43 8.14 1um1A11 GLY 37 HA2 -0.06 0.00 0.40 -0.51 4.01 3.84 1um1A11 GLY 37 HA3 -0.13 0.30 0.86 -0.51 4.01 4.53 1um1A11 LEU 38 H -0.24 0.20 0.21 -0.55 8.37 7.99 1um1A11 LEU 38 HA 0.01 0.20 0.86 -0.75 4.35 4.66 1um1A11 LEU 38 HB2 -0.14 0.02 0.14 -0.04 1.64 1.61 1um1A11 LEU 38 HB3 -0.12 -0.01 -0.04 -0.04 1.64 1.43 1um1A11 LEU 38 HG -0.12 0.02 -0.07 -0.04 1.64 1.43 1um1A11 LEU 38 HD13 0.05 0.06 -0.23 -0.04 0.93 0.77 1um1A11 LEU 38 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.74 1um1A11 TYR 39 H 0.16 0.64 0.42 -0.55 8.29 8.96 1um1A11 TYR 39 HA 0.00 0.17 1.05 -0.75 4.56 5.03 1um1A11 TYR 39 HB2 0.03 -0.07 -0.02 -0.04 3.06 2.96 1um1A11 TYR 39 HB3 0.03 0.23 -0.02 -0.04 2.98 3.17 1um1A11 TYR 39 HD2 0.02 0.07 -0.09 -0.04 7.15 7.11 1um1A11 TYR 39 HE2 0.01 -0.01 -0.27 -0.04 6.85 6.54 1um1A11 ILE 40 H 0.12 0.80 0.06 -0.55 8.25 8.68 1um1A11 ILE 40 HA 0.04 -0.01 0.33 -0.75 4.18 3.78 1um1A11 ILE 40 HB 0.08 -0.06 0.17 -0.04 1.89 2.04 1um1A11 ILE 40 HG12 -0.03 -0.06 -0.20 -0.04 1.49 1.16 1um1A11 ILE 40 HG13 0.03 0.02 -0.18 -0.04 1.21 1.04 1um1A11 ILE 40 HG23 0.04 0.01 -0.33 -0.04 0.93 0.61 1um1A11 ILE 40 HD13 0.04 0.05 -0.14 -0.04 0.88 0.79 1um1A11 GLN 41 H 0.05 0.33 0.14 -0.55 8.47 8.44 1um1A11 GLN 41 HA 0.08 0.19 0.97 -0.75 4.36 4.85 1um1A11 GLN 41 HB2 0.08 -0.05 0.06 -0.04 2.15 2.19 1um1A11 GLN 41 HB3 0.05 -0.03 0.13 -0.04 2.02 2.13 1um1A11 GLN 41 HG2 0.03 0.03 0.10 -0.04 2.40 2.52 1um1A11 GLN 41 HG3 0.06 -0.00 0.03 -0.04 2.39 2.43 1um1A11 GLN 41 HE21 0.06 -0.04 -0.05 -0.04 6.97 6.90 1um1A11 GLN 41 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.60 1um1A11 THR 42 H 0.03 0.05 0.26 -0.55 8.28 8.07 1um1A11 THR 42 HA 0.01 0.21 0.62 -0.75 4.39 4.47 1um1A11 THR 42 HB 0.00 -0.01 -0.11 -0.04 4.32 4.16 1um1A11 THR 42 HG23 -0.02 0.06 -0.12 -0.04 1.22 1.10 1um1A11 LEU 43 H 0.01 0.29 0.00 -0.55 8.37 8.13 1um1A11 LEU 43 HA 0.01 0.09 0.91 -0.75 4.35 4.61 1um1A11 LEU 43 HB2 0.03 -0.04 -0.02 -0.04 1.64 1.57 1um1A11 LEU 43 HB3 0.02 0.10 0.06 -0.04 1.64 1.79 1um1A11 LEU 43 HG 0.03 0.30 -0.14 -0.04 1.64 1.79 1um1A11 LEU 43 HD13 0.02 0.01 -0.21 -0.04 0.93 0.71 1um1A11 LEU 43 HD23 0.03 -0.05 -0.51 -0.04 0.89 0.32 1um1A11 LEU 44 H 0.01 0.03 -0.19 -0.55 8.37 7.66 1um1A11 LEU 44 HA 0.01 0.08 0.23 -0.75 4.35 3.92 1um1A11 LEU 44 HB2 0.01 -0.20 0.04 -0.04 1.64 1.44 1um1A11 LEU 44 HB3 0.01 0.03 -0.19 -0.04 1.64 1.45 1um1A11 LEU 44 HG 0.01 0.03 -0.00 -0.04 1.64 1.63 1um1A11 LEU 44 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1um1A11 LEU 44 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1um1A11 PRO 45 HA 0.01 0.20 0.59 -0.51 4.44 4.73 1um1A11 PRO 45 HB2 0.01 0.03 0.12 -0.04 2.28 2.40 1um1A11 PRO 45 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1um1A11 PRO 45 HG2 0.01 -0.01 0.13 -0.04 2.03 2.12 1um1A11 PRO 45 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 1um1A11 PRO 45 HD2 0.01 0.10 0.11 -0.04 3.68 3.85 1um1A11 PRO 45 HD3 0.01 0.13 0.15 -0.04 3.65 3.89 1um1A11 GLY 46 H 0.01 0.14 0.06 -0.55 8.43 8.09 1um1A11 GLY 46 HA2 0.01 0.13 0.45 -0.51 4.01 4.09 1um1A11 GLY 46 HA3 0.01 0.01 0.39 -0.51 4.01 3.91 1um1A11 SER 47 H 0.02 0.83 -0.26 -0.55 8.46 8.50 1um1A11 SER 47 HA 0.02 0.24 0.88 -0.75 4.49 4.88 1um1A11 SER 47 HB2 0.03 -0.26 -0.40 -0.04 3.95 3.28 1um1A11 SER 47 HB3 0.02 0.23 -0.12 -0.04 3.93 4.02 1um1A11 PRO 48 HA 0.04 0.20 0.53 -0.51 4.44 4.69 1um1A11 PRO 48 HB2 0.07 -0.03 0.02 -0.04 2.28 2.29 1um1A11 PRO 48 HB3 0.04 0.14 0.14 -0.04 2.02 2.30 1um1A11 PRO 48 HG2 0.08 -0.05 0.03 -0.04 2.03 2.05 1um1A11 PRO 48 HG3 0.05 0.30 0.11 -0.04 2.03 2.45 1um1A11 PRO 48 HD2 0.04 -0.07 -0.06 -0.04 3.68 3.55 1um1A11 PRO 48 HD3 0.03 0.23 0.25 -0.04 3.65 4.12 1um1A11 ALA 49 H 0.06 0.07 -0.12 -0.55 8.40 7.86 1um1A11 ALA 49 HA 0.10 0.05 0.30 -0.75 4.34 4.03 1um1A11 ALA 49 HB3 0.03 0.00 -0.02 -0.04 1.41 1.38 1um1A11 ALA 50 H 0.03 0.06 -0.31 -0.55 8.40 7.64 1um1A11 ALA 50 HA 0.03 0.09 0.33 -0.75 4.34 4.04 1um1A11 ALA 50 HB3 0.02 -0.03 0.02 -0.04 1.41 1.38 1um1A11 ALA 51 H 0.03 0.39 -0.11 -0.55 8.40 8.16 1um1A11 ALA 51 HA 0.02 0.01 0.34 -0.75 4.34 3.95 1um1A11 ALA 51 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1um1A11 ASP 52 H 0.04 0.41 -0.68 -0.55 8.40 7.63 1um1A11 ASP 52 HA 0.04 -0.05 0.32 -0.75 4.63 4.19 1um1A11 ASP 52 HB2 0.08 0.07 0.20 -0.04 2.71 3.01 1um1A11 ASP 52 HB3 0.07 -0.07 0.03 -0.04 2.70 2.69 1um1A11 GLY 53 H 0.03 0.96 -0.35 -0.55 8.43 8.52 1um1A11 GLY 53 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1um1A11 GLY 53 HA3 -0.00 0.04 0.46 -0.51 4.01 4.00 1um1A11 ARG 54 H -0.01 0.61 -0.37 -0.55 8.46 8.13 1um1A11 ARG 54 HA -0.12 0.03 0.28 -0.75 4.34 3.76 1um1A11 ARG 54 HB2 -0.07 0.11 0.10 -0.04 1.90 2.00 1um1A11 ARG 54 HB3 -0.08 -0.06 -0.09 -0.04 1.80 1.53 1um1A11 ARG 54 HG2 -0.25 0.01 0.03 -0.04 1.67 1.41 1um1A11 ARG 54 HG3 -0.51 -0.01 -0.03 -0.04 1.67 1.09 1um1A11 ARG 54 HD2 -1.59 -0.05 -0.16 -0.04 3.22 1.38 1um1A11 ARG 54 HD3 -0.38 0.05 0.10 -0.04 3.22 2.95 1um1A11 LEU 55 H 0.07 0.07 -0.37 -0.55 8.37 7.60 1um1A11 LEU 55 HA 0.20 -0.07 0.29 -0.75 4.35 4.02 1um1A11 LEU 55 HB2 0.08 0.24 -0.02 -0.04 1.64 1.90 1um1A11 LEU 55 HB3 0.07 -0.04 -0.14 -0.04 1.64 1.49 1um1A11 LEU 55 HG 0.22 -0.02 -0.05 -0.04 1.64 1.75 1um1A11 LEU 55 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.91 1um1A11 LEU 55 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.89 1um1A11 SER 56 H 0.12 0.04 0.23 -0.55 8.46 8.30 1um1A11 SER 56 HA 0.05 0.25 0.82 -0.75 4.49 4.85 1um1A11 SER 56 HB2 0.06 -0.09 0.01 -0.04 3.95 3.89 1um1A11 SER 56 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 1um1A11 LEU 57 H 0.08 0.18 0.07 -0.55 8.37 8.15 1um1A11 LEU 57 HA 0.10 -0.01 0.32 -0.75 4.35 4.00 1um1A11 LEU 57 HB2 0.29 -0.01 0.06 -0.04 1.64 1.94 1um1A11 LEU 57 HB3 0.24 0.18 -0.13 -0.04 1.64 1.90 1um1A11 LEU 57 HG 0.09 0.01 -0.03 -0.04 1.64 1.67 1um1A11 LEU 57 HD13 0.01 -0.00 0.00 -0.04 0.93 0.91 1um1A11 LEU 57 HD23 0.05 -0.06 -0.49 -0.04 0.89 0.35 1um1A11 GLY 58 H 0.12 0.47 0.17 -0.55 8.43 8.64 1um1A11 GLY 58 HA2 0.11 0.11 0.40 -0.51 4.01 4.11 1um1A11 GLY 58 HA3 0.06 0.07 0.77 -0.51 4.01 4.40 1um1A11 ASP 59 H 0.11 0.23 -0.37 -0.55 8.40 7.82 1um1A11 ASP 59 HA 0.13 0.05 0.33 -0.75 4.63 4.38 1um1A11 ASP 59 HB2 0.12 0.21 0.10 -0.04 2.71 3.09 1um1A11 ASP 59 HB3 0.10 -0.06 -0.10 -0.04 2.70 2.60 1um1A11 ARG 60 H 0.05 0.24 0.29 -0.55 8.46 8.50 1um1A11 ARG 60 HA -0.17 0.27 1.27 -0.75 4.34 4.95 1um1A11 ARG 60 HB2 0.17 0.05 0.01 -0.04 1.90 2.09 1um1A11 ARG 60 HB3 -0.03 -0.12 0.15 -0.04 1.80 1.76 1um1A11 ARG 60 HG2 -0.38 0.23 -0.00 -0.04 1.67 1.47 1um1A11 ARG 60 HG3 -1.44 0.07 0.01 -0.04 1.67 0.27 1um1A11 ARG 60 HD2 0.07 -0.04 -0.03 -0.04 3.22 3.18 1um1A11 ARG 60 HD3 -0.10 -0.07 -0.05 -0.04 3.22 2.96 1um1A11 ILE 61 H -0.23 0.39 0.16 -0.55 8.25 8.02 1um1A11 ILE 61 HA -0.12 0.03 0.52 -0.75 4.18 3.86 1um1A11 ILE 61 HB -0.13 0.01 -0.03 -0.04 1.89 1.70 1um1A11 ILE 61 HG12 -0.14 0.03 -0.17 -0.04 1.49 1.17 1um1A11 ILE 61 HG13 -0.17 0.01 -0.14 -0.04 1.21 0.87 1um1A11 ILE 61 HG23 -0.03 -0.04 -0.09 -0.04 0.93 0.73 1um1A11 ILE 61 HD13 -0.14 -0.01 -0.23 -0.04 0.88 0.45 1um1A11 LEU 62 H -0.07 0.04 0.26 -0.55 8.37 8.05 1um1A11 LEU 62 HA -0.08 0.18 0.95 -0.75 4.35 4.66 1um1A11 LEU 62 HB2 -0.06 -0.03 0.17 -0.04 1.64 1.67 1um1A11 LEU 62 HB3 -0.05 -0.09 0.05 -0.04 1.64 1.51 1um1A11 LEU 62 HG -0.11 0.11 -0.11 -0.04 1.64 1.49 1um1A11 LEU 62 HD13 -0.06 -0.04 -0.21 -0.04 0.93 0.58 1um1A11 LEU 62 HD23 -0.08 0.01 -0.17 -0.04 0.89 0.61 1um1A11 GLU 63 H -0.03 0.06 0.39 -0.55 8.60 8.47 1um1A11 GLU 63 HA -0.01 0.36 0.92 -0.75 4.29 4.80 1um1A11 GLU 63 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.00 1um1A11 GLU 63 HB3 -0.02 -0.17 -0.07 -0.04 1.99 1.69 1um1A11 GLU 63 HG2 -0.02 0.00 -0.23 -0.04 2.34 2.05 1um1A11 GLU 63 HG3 -0.03 0.01 -0.56 -0.04 2.34 1.72 1um1A11 VAL 64 H 0.00 0.21 0.13 -0.55 8.24 8.04 1um1A11 VAL 64 HA 0.09 0.33 1.05 -0.75 4.13 4.84 1um1A11 VAL 64 HB 0.05 0.04 0.03 -0.04 2.12 2.20 1um1A11 VAL 64 HG13 0.07 0.01 -0.16 -0.04 0.97 0.85 1um1A11 VAL 64 HG23 0.28 0.04 -0.05 -0.04 0.95 1.19 1um1A11 ASN 65 H -0.16 0.93 0.33 -0.55 8.53 9.08 1um1A11 ASN 65 HA -0.13 -0.04 0.41 -0.75 4.76 4.24 1um1A11 ASN 65 HB2 -0.05 0.17 -0.34 -0.04 2.88 2.62 1um1A11 ASN 65 HB3 -0.05 0.06 0.27 -0.04 2.79 3.03 1um1A11 ASN 65 HD21 -0.03 0.15 -0.04 -0.04 7.03 7.06 1um1A11 ASN 65 HD22 -0.07 -0.13 0.03 -0.04 7.74 7.53 1um1A11 GLY 66 H -0.05 -0.08 -0.35 -0.55 8.43 7.41 1um1A11 GLY 66 HA2 -0.03 -0.05 0.17 -0.51 4.01 3.60 1um1A11 GLY 66 HA3 -0.03 0.17 0.51 -0.51 4.01 4.15 1um1A11 SER 67 H -0.02 -0.26 -0.21 -0.55 8.46 7.43 1um1A11 SER 67 HA -0.01 0.22 0.92 -0.75 4.49 4.86 1um1A11 SER 67 HB2 -0.01 0.23 -0.15 -0.04 3.95 3.98 1um1A11 SER 67 HB3 -0.00 -0.09 0.09 -0.04 3.93 3.89 1um1A11 SER 68 H -0.01 0.20 0.05 -0.55 8.46 8.15 1um1A11 SER 68 HA -0.02 0.04 0.44 -0.75 4.49 4.20 1um1A11 SER 68 HB2 -0.01 0.04 0.19 -0.04 3.95 4.12 1um1A11 SER 68 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.91 1um1A11 LEU 69 H -0.03 0.66 0.40 -0.55 8.37 8.87 1um1A11 LEU 69 HA -0.02 0.13 0.68 -0.75 4.35 4.38 1um1A11 LEU 69 HB2 -0.03 0.00 -0.07 -0.04 1.64 1.51 1um1A11 LEU 69 HB3 -0.05 -0.01 0.08 -0.04 1.64 1.61 1um1A11 LEU 69 HG -0.03 0.04 -0.04 -0.04 1.64 1.57 1um1A11 LEU 69 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1um1A11 LEU 69 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.77 1um1A11 LEU 70 H -0.02 0.23 -0.71 -0.55 8.37 7.32 1um1A11 LEU 70 HA -0.02 0.17 0.88 -0.75 4.35 4.61 1um1A11 LEU 70 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.68 1um1A11 LEU 70 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 1um1A11 LEU 70 HG -0.03 -0.03 -0.12 -0.04 1.64 1.42 1um1A11 LEU 70 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 1um1A11 LEU 70 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.84 1um1A11 GLY 71 H -0.01 0.26 0.03 -0.55 8.43 8.16 1um1A11 GLY 71 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 1um1A11 GLY 71 HA3 -0.00 0.20 0.68 -0.51 4.01 4.38 1um1A11 LEU 72 H -0.01 0.08 -0.67 -0.55 8.37 7.22 1um1A11 LEU 72 HA -0.00 0.04 0.39 -0.75 4.35 4.03 1um1A11 LEU 72 HB2 -0.02 -0.04 -0.04 -0.04 1.64 1.49 1um1A11 LEU 72 HB3 -0.02 -0.02 -0.18 -0.04 1.64 1.39 1um1A11 LEU 72 HG -0.01 0.09 -0.09 -0.04 1.64 1.59 1um1A11 LEU 72 HD13 -0.01 0.05 -0.13 -0.04 0.93 0.80 1um1A11 LEU 72 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1um1A11 GLY 73 H 0.01 0.15 0.21 -0.55 8.43 8.25 1um1A11 GLY 73 HA2 0.03 0.10 0.37 -0.51 4.01 4.00 1um1A11 GLY 73 HA3 0.03 0.03 0.36 -0.51 4.01 3.92 1um1A11 TYR 74 H 0.13 0.19 0.16 -0.55 8.29 8.21 1um1A11 TYR 74 HA -0.04 0.11 0.31 -0.75 4.56 4.19 1um1A11 TYR 74 HB2 -0.07 0.03 0.14 -0.04 3.06 3.11 1um1A11 TYR 74 HB3 -0.05 -0.06 0.14 -0.04 2.98 2.97 1um1A11 TYR 74 HD2 -0.04 -0.05 -0.18 -0.04 7.15 6.83 1um1A11 TYR 74 HE2 -0.01 0.09 -0.02 -0.04 6.85 6.87 1um1A11 LEU 75 H 0.20 0.06 -0.30 -0.55 8.37 7.79 1um1A11 LEU 75 HA 0.09 0.11 0.39 -0.75 4.35 4.19 1um1A11 LEU 75 HB2 0.08 -0.06 0.08 -0.04 1.64 1.69 1um1A11 LEU 75 HB3 0.05 0.08 -0.03 -0.04 1.64 1.69 1um1A11 LEU 75 HG 0.21 -0.04 0.02 -0.04 1.64 1.78 1um1A11 LEU 75 HD13 0.05 0.02 0.01 -0.04 0.93 0.96 1um1A11 LEU 75 HD23 0.09 0.02 0.00 -0.04 0.89 0.97 1um1A11 ARG 76 H 0.02 0.04 -0.13 -0.55 8.46 7.83 1um1A11 ARG 76 HA -0.01 0.05 0.32 -0.75 4.34 3.94 1um1A11 ARG 76 HB2 0.00 -0.04 0.10 -0.04 1.90 1.92 1um1A11 ARG 76 HB3 -0.01 0.04 -0.10 -0.04 1.80 1.69 1um1A11 ARG 76 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1um1A11 ARG 76 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 1um1A11 ARG 76 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 1um1A11 ARG 76 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 1um1A11 ALA 77 H -0.06 0.69 -0.44 -0.55 8.40 8.05 1um1A11 ALA 77 HA -0.06 0.03 0.34 -0.75 4.34 3.90 1um1A11 ALA 77 HB3 -0.13 0.03 -0.05 -0.04 1.41 1.22 1um1A11 VAL 78 H -0.22 0.66 -0.06 -0.55 8.24 8.06 1um1A11 VAL 78 HA -0.19 -0.01 0.40 -0.75 4.13 3.58 1um1A11 VAL 78 HB -0.15 0.09 0.21 -0.04 2.12 2.23 1um1A11 VAL 78 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.74 1um1A11 VAL 78 HG23 -0.72 -0.06 -0.02 -0.04 0.95 0.11 1um1A11 ASP 79 H -0.08 0.70 -0.08 -0.55 8.40 8.39 1um1A11 ASP 79 HA -0.16 0.02 0.33 -0.75 4.63 4.07 1um1A11 ASP 79 HB2 -0.04 -0.02 0.06 -0.04 2.71 2.66 1um1A11 ASP 79 HB3 -0.02 0.16 0.08 -0.04 2.70 2.87 1um1A11 LEU 80 H -0.04 0.40 -0.45 -0.55 8.37 7.72 1um1A11 LEU 80 HA 0.02 0.05 0.38 -0.75 4.35 4.05 1um1A11 LEU 80 HB2 -0.02 0.19 0.22 -0.04 1.64 1.99 1um1A11 LEU 80 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 1um1A11 LEU 80 HG -0.01 0.15 0.00 -0.04 1.64 1.75 1um1A11 LEU 80 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1um1A11 LEU 80 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1um1A11 ILE 81 H -0.02 0.54 -0.01 -0.55 8.25 8.22 1um1A11 ILE 81 HA 0.10 -0.02 0.40 -0.75 4.18 3.90 1um1A11 ILE 81 HB -0.03 0.10 0.12 -0.04 1.89 2.03 1um1A11 ILE 81 HG12 0.14 -0.08 -0.00 -0.04 1.49 1.50 1um1A11 ILE 81 HG13 0.29 -0.05 -0.03 -0.04 1.21 1.38 1um1A11 ILE 81 HG23 0.04 -0.02 0.04 -0.04 0.93 0.95 1um1A11 ILE 81 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.78 1um1A11 ARG 82 H -0.06 0.10 -1.10 -0.55 8.46 6.85 1um1A11 ARG 82 HA -0.05 0.08 0.68 -0.75 4.34 4.30 1um1A11 ARG 82 HB2 -0.13 -0.02 -0.02 -0.04 1.90 1.68 1um1A11 ARG 82 HB3 -0.25 0.05 0.24 -0.04 1.80 1.80 1um1A11 ARG 82 HG2 -0.44 0.04 -0.37 -0.04 1.67 0.86 1um1A11 ARG 82 HG3 -0.14 -0.04 -0.02 -0.04 1.67 1.44 1um1A11 ARG 82 HD2 -0.15 -0.04 -0.05 -0.04 3.22 2.93 1um1A11 ARG 82 HD3 -0.33 -0.04 -0.02 -0.04 3.22 2.78 1um1A11 HIS 83 H -0.04 0.77 0.13 -0.55 8.41 8.73 1um1A11 HIS 83 HA 0.00 0.10 0.71 -0.75 4.63 4.69 1um1A11 HIS 83 HB2 -0.00 0.06 0.17 -0.04 3.26 3.45 1um1A11 HIS 83 HB3 -0.00 -0.04 0.24 -0.04 3.20 3.36 1um1A11 HIS 83 HD2 0.00 0.07 -0.06 -0.04 6.97 6.94 1um1A11 HIS 83 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 1um1A11 GLY 84 H 0.05 0.07 -1.02 -0.55 8.43 6.99 1um1A11 GLY 84 HA2 0.02 0.05 0.30 -0.51 4.01 3.87 1um1A11 GLY 84 HA3 0.03 -0.09 0.26 -0.51 4.01 3.70 1um1A11 GLY 85 H -0.01 0.09 0.01 -0.55 8.43 7.97 1um1A11 GLY 85 HA2 0.01 0.24 0.62 -0.51 4.01 4.37 1um1A11 GLY 85 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.79 1um1A11 LYS 86 H -0.01 0.17 0.15 -0.55 8.42 8.17 1um1A11 LYS 86 HA 0.00 0.16 0.53 -0.75 4.32 4.25 1um1A11 LYS 86 HB2 -0.00 0.03 0.12 -0.04 1.87 1.98 1um1A11 LYS 86 HB3 -0.01 -0.01 0.08 -0.04 1.79 1.81 1um1A11 LYS 86 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1um1A11 LYS 86 HG3 0.00 0.06 0.12 -0.04 1.46 1.60 1um1A11 LYS 86 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1um1A11 LYS 86 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1um1A11 LYS 86 HE2 0.00 0.03 0.02 -0.04 2.99 3.00 1um1A11 LYS 86 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1um1A11 LYS 87 H -0.03 0.07 -0.15 -0.55 8.42 7.76 1um1A11 LYS 87 HA -0.04 0.33 1.05 -0.75 4.32 4.90 1um1A11 LYS 87 HB2 -0.04 -0.05 0.07 -0.04 1.87 1.81 1um1A11 LYS 87 HB3 -0.06 -0.02 -0.04 -0.04 1.79 1.64 1um1A11 LYS 87 HG2 -0.03 0.06 -0.08 -0.04 1.46 1.37 1um1A11 LYS 87 HG3 -0.02 0.04 -0.23 -0.04 1.46 1.21 1um1A11 LYS 87 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.56 1um1A11 LYS 87 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 1um1A11 LYS 87 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1um1A11 LYS 87 HE3 -0.01 0.00 -0.11 -0.04 2.99 2.83 1um1A11 MET 88 H -0.09 0.66 0.20 -0.55 8.47 8.70 1um1A11 MET 88 HA -0.26 0.11 0.83 -0.75 4.52 4.44 1um1A11 MET 88 HB2 -0.08 -0.09 0.07 -0.04 2.15 2.00 1um1A11 MET 88 HB3 -0.48 0.02 -0.03 -0.04 2.03 1.49 1um1A11 MET 88 HG2 -0.02 0.02 -0.15 -0.04 2.63 2.44 1um1A11 MET 88 HG3 0.10 0.01 -0.05 -0.04 2.56 2.58 1um1A11 MET 88 HE3 0.06 0.00 -0.01 -0.04 2.10 2.11 1um1A11 ARG 89 H -0.42 0.18 0.25 -0.55 8.46 7.91 1um1A11 ARG 89 HA -0.35 0.46 1.17 -0.75 4.34 4.87 1um1A11 ARG 89 HB2 -0.15 0.10 -0.06 -0.04 1.90 1.75 1um1A11 ARG 89 HB3 -0.17 -0.13 0.14 -0.04 1.80 1.60 1um1A11 ARG 89 HG2 -0.11 -0.04 -0.39 -0.04 1.67 1.09 1um1A11 ARG 89 HG3 -0.08 0.03 -0.12 -0.04 1.67 1.46 1um1A11 ARG 89 HD2 -0.05 0.08 -0.11 -0.04 3.22 3.10 1um1A11 ARG 89 HD3 -0.07 -0.04 -0.13 -0.04 3.22 2.94 1um1A11 PHE 90 H -0.11 0.56 0.37 -0.55 8.34 8.60 1um1A11 PHE 90 HA -0.06 0.32 1.10 -0.75 4.62 5.23 1um1A11 PHE 90 HB2 -0.04 0.00 0.14 -0.04 3.15 3.21 1um1A11 PHE 90 HB3 -0.06 0.01 0.03 -0.04 3.06 2.99 1um1A11 PHE 90 HD2 -0.02 0.05 0.00 -0.04 7.28 7.27 1um1A11 PHE 90 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.23 1um1A11 PHE 90 HZ -0.01 0.05 -0.07 -0.04 7.32 7.25 1um1A11 LEU 91 H 0.03 0.44 0.27 -0.55 8.37 8.56 1um1A11 LEU 91 HA -0.12 0.27 0.93 -0.75 4.35 4.68 1um1A11 LEU 91 HB2 -0.04 -0.02 -0.02 -0.04 1.64 1.52 1um1A11 LEU 91 HB3 -0.05 -0.21 0.26 -0.04 1.64 1.60 1um1A11 LEU 91 HG -0.08 0.06 -0.15 -0.04 1.64 1.43 1um1A11 LEU 91 HD13 -0.06 0.04 -0.19 -0.04 0.93 0.69 1um1A11 LEU 91 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.74 1um1A11 VAL 92 H -0.47 0.46 0.18 -0.55 8.24 7.86 1um1A11 VAL 92 HA -0.20 0.33 1.05 -0.75 4.13 4.56 1um1A11 VAL 92 HB -0.15 -0.09 -0.21 -0.04 2.12 1.63 1um1A11 VAL 92 HG13 -0.57 0.03 -0.08 -0.04 0.97 0.31 1um1A11 VAL 92 HG23 -0.05 -0.04 -0.16 -0.04 0.95 0.66 1um1A11 ALA 93 H -0.10 0.48 0.33 -0.55 8.40 8.56 1um1A11 ALA 93 HA -0.01 0.10 1.03 -0.75 4.34 4.71 1um1A11 ALA 93 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.30 1um1A11 LYS 94 H 0.13 0.40 0.21 -0.55 8.42 8.60 1um1A11 LYS 94 HA 0.20 0.04 0.57 -0.75 4.32 4.37 1um1A11 LYS 94 HB2 -0.08 0.10 0.24 -0.04 1.87 2.08 1um1A11 LYS 94 HB3 -0.25 0.00 0.17 -0.04 1.79 1.67 1um1A11 LYS 94 HG2 0.12 -0.02 -0.01 -0.04 1.46 1.51 1um1A11 LYS 94 HG3 0.19 -0.02 0.02 -0.04 1.46 1.61 1um1A11 LYS 94 HD2 0.02 0.13 -0.01 -0.04 1.69 1.79 1um1A11 LYS 94 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 1um1A11 LYS 94 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 1um1A11 LYS 94 HE3 -0.03 0.05 -0.04 -0.04 2.99 2.93 1um1A11 SER 95 H 0.08 0.16 0.24 -0.55 8.46 8.39 1um1A11 SER 95 HA 0.01 0.09 0.46 -0.75 4.49 4.29 1um1A11 SER 95 HB2 0.04 -0.11 0.09 -0.04 3.95 3.94 1um1A11 SER 95 HB3 0.09 0.01 0.04 -0.04 3.93 4.03 1um1A11 ASP 96 H -0.01 0.05 0.12 -0.55 8.40 8.02 1um1A11 ASP 96 HA -0.03 0.26 0.65 -0.75 4.63 4.76 1um1A11 ASP 96 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.77 1um1A11 ASP 96 HB3 -0.03 -0.19 0.12 -0.04 2.70 2.56 1um1A11 VAL 97 H -0.03 0.18 0.16 -0.55 8.24 7.99 1um1A11 VAL 97 HA -0.07 0.18 0.42 -0.75 4.13 3.90 1um1A11 VAL 97 HB -0.06 0.06 0.05 -0.04 2.12 2.12 1um1A11 VAL 97 HG13 -0.04 0.03 0.06 -0.04 0.97 0.98 1um1A11 VAL 97 HG23 -0.04 -0.01 0.09 -0.04 0.95 0.96 1um1A11 GLU 98 H -0.04 0.09 -0.03 -0.55 8.60 8.07 1um1A11 GLU 98 HA -0.05 0.09 0.33 -0.75 4.29 3.91 1um1A11 GLU 98 HB2 -0.03 -0.09 0.11 -0.04 2.09 2.04 1um1A11 GLU 98 HB3 -0.04 0.11 0.01 -0.04 1.99 2.03 1um1A11 GLU 98 HG2 -0.03 0.08 0.04 -0.04 2.34 2.39 1um1A11 GLU 98 HG3 -0.03 -0.06 0.09 -0.04 2.34 2.29 1um1A11 THR 99 H -0.04 0.05 -0.16 -0.55 8.28 7.58 1um1A11 THR 99 HA -0.06 0.06 0.32 -0.75 4.39 3.95 1um1A11 THR 99 HB -0.02 -0.06 0.05 -0.04 4.32 4.26 1um1A11 THR 99 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.05 1um1A11 ALA 100 H -0.05 0.26 -0.56 -0.55 8.40 7.50 1um1A11 ALA 100 HA -0.02 0.02 0.49 -0.75 4.34 4.07 1um1A11 ALA 100 HB3 -0.10 0.05 0.12 -0.04 1.41 1.45 1um1A11 LYS 101 H -0.11 0.95 0.20 -0.55 8.42 8.91 1um1A11 LYS 101 HA -0.13 -0.04 0.35 -0.75 4.32 3.74 1um1A11 LYS 101 HB2 -0.07 0.10 0.17 -0.04 1.87 2.03 1um1A11 LYS 101 HB3 -0.07 -0.01 -0.05 -0.04 1.79 1.62 1um1A11 LYS 101 HG2 -0.14 -0.03 0.01 -0.04 1.46 1.26 1um1A11 LYS 101 HG3 -0.10 0.04 -0.26 -0.04 1.46 1.10 1um1A11 LYS 101 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.52 1um1A11 LYS 101 HD3 -0.05 0.04 -0.02 -0.04 1.68 1.60 1um1A11 LYS 101 HE2 -0.07 0.01 -0.04 -0.04 2.99 2.86 1um1A11 LYS 101 HE3 -0.05 -0.09 -0.07 -0.04 2.99 2.74 1um1A11 LYS 102 H -0.06 0.57 -0.32 -0.55 8.42 8.05 1um1A11 LYS 102 HA -0.05 -0.07 0.25 -0.75 4.32 3.69 1um1A11 LYS 102 HB2 -0.06 0.25 0.08 -0.04 1.87 2.10 1um1A11 LYS 102 HB3 -0.01 -0.12 -0.13 -0.04 1.79 1.49 1um1A11 LYS 102 HG2 0.01 0.17 -0.15 -0.04 1.46 1.44 1um1A11 LYS 102 HG3 -0.04 -0.07 -0.08 -0.04 1.46 1.23 1um1A11 LYS 102 HD2 -0.05 0.16 -0.25 -0.04 1.69 1.51 1um1A11 LYS 102 HD3 -0.04 -0.02 -0.10 -0.04 1.68 1.49 1um1A11 LYS 102 HE2 -0.05 0.07 -0.04 -0.04 2.99 2.93 1um1A11 LYS 102 HE3 -0.07 -0.04 -0.06 -0.04 2.99 2.78 1um1A11 ILE 103 H 0.01 0.53 -0.34 -0.55 8.25 7.90 1um1A11 ILE 103 HA 0.05 -0.12 0.50 -0.75 4.18 3.86 1um1A11 ILE 103 HB 0.15 0.12 0.14 -0.04 1.89 2.26 1um1A11 ILE 103 HG12 -0.06 0.08 0.13 -0.04 1.49 1.60 1um1A11 ILE 103 HG13 0.01 -0.03 0.13 -0.04 1.21 1.28 1um1A11 ILE 103 HG23 0.10 -0.01 0.02 -0.04 0.93 1.00 1um1A11 ILE 103 HD13 -0.08 -0.04 -0.07 -0.04 0.88 0.65 1um1A11 HIS 104 H 0.17 0.30 -0.13 -0.55 8.41 8.21 1um1A11 HIS 104 HA 0.01 0.03 0.58 -0.75 4.63 4.50 1um1A11 HIS 104 HB2 -0.02 -0.03 0.21 -0.04 3.26 3.39 1um1A11 HIS 104 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.13 1um1A11 HIS 104 HD2 0.01 0.02 -0.21 -0.04 6.97 6.74 1um1A11 HIS 104 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.64 1um1A11 SER 105 H 0.07 0.42 -0.00 -0.55 8.46 8.40 1um1A11 SER 105 HA 0.04 0.06 0.41 -0.75 4.49 4.25 1um1A11 SER 105 HB2 0.04 -0.02 -0.39 -0.04 3.95 3.53 1um1A11 SER 105 HB3 0.00 -0.07 0.05 -0.04 3.93 3.87 1um1A11 GLY 106 H -0.29 0.17 0.05 -0.55 8.43 7.82 1um1A11 GLY 106 HA2 -0.27 -0.03 0.23 -0.51 4.01 3.43 1um1A11 GLY 106 HA3 -1.01 0.04 0.28 -0.51 4.01 2.82 1um1A11 PRO 107 HA -0.07 0.13 0.55 -0.51 4.44 4.54 1um1A11 PRO 107 HB2 -0.04 -0.02 -0.09 -0.04 2.28 2.09 1um1A11 PRO 107 HB3 -0.05 0.04 0.08 -0.04 2.02 2.06 1um1A11 PRO 107 HG2 -0.06 -0.02 0.03 -0.04 2.03 1.93 1um1A11 PRO 107 HG3 -0.06 0.01 0.04 -0.04 2.03 1.98 1um1A11 PRO 107 HD2 -0.13 0.06 0.16 -0.04 3.68 3.73 1um1A11 PRO 107 HD3 -0.11 0.10 0.07 -0.04 3.65 3.67 1um1A11 SER 108 H -0.03 0.13 0.09 -0.55 8.46 8.10 1um1A11 SER 108 HA -0.02 0.20 0.71 -0.75 4.49 4.63 1um1A11 SER 108 HB2 -0.01 0.03 0.09 -0.04 3.95 4.03 1um1A11 SER 108 HB3 -0.01 -0.05 0.20 -0.04 3.93 4.04 1um1A11 SER 109 H -0.02 0.33 0.05 -0.55 8.46 8.27 1um1A11 SER 109 HA -0.01 0.07 0.58 -0.75 4.49 4.37 1um1A11 SER 109 HB2 -0.02 0.08 0.05 -0.04 3.95 4.02 1um1A11 SER 109 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.83 1um1A11 GLY 110 H -0.01 0.08 0.07 -0.55 8.43 8.02 1um1A11 GLY 110 HA2 -0.00 0.23 0.60 -0.51 4.01 4.33 1um1A11 GLY 110 HA3 -0.00 0.07 0.13 -0.51 4.01 3.70