============================================================================= 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. HIS 6 0.900 -10.385 -15.461 -22.104 -99.200 -91.000 PHE 22 1.000 2.368 -8.230 -0.488 -99.200 -91.000 TRP 26 1.040 -7.041 2.166 -5.397 -99.200 -91.000 TRP6 26 1.020 -4.983 1.840 -4.213 -99.200 -91.000 PHE 36 1.000 -8.386 6.846 -4.193 -99.200 -91.000 TYR 40 0.840 0.975 -1.795 5.532 -99.200 -91.000 TYR 51 0.840 -4.846 2.524 9.808 -99.200 -91.000 TYR 72 0.840 2.070 -8.522 5.628 -99.200 -91.000 TYR 77 0.840 -10.773 0.768 4.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h45A22 GLY 1 HA2 0.00 -0.07 0.14 -0.51 4.01 3.57 2h45A22 GLY 1 HA3 0.00 -0.02 0.16 -0.51 4.01 3.64 2h45A22 PRO 2 HA -0.00 -0.00 0.39 -0.51 4.44 4.31 2h45A22 PRO 2 HB2 -0.03 0.00 -0.08 -0.04 2.28 2.13 2h45A22 PRO 2 HB3 -0.02 0.01 0.05 -0.04 2.02 2.03 2h45A22 PRO 2 HG2 -0.01 0.02 0.04 -0.04 2.03 2.03 2h45A22 PRO 2 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2h45A22 PRO 2 HD2 -0.01 0.11 0.14 -0.04 3.68 3.88 2h45A22 PRO 2 HD3 -0.00 0.10 0.15 -0.04 3.65 3.86 2h45A22 LEU 3 H 0.00 0.08 0.18 -0.55 8.37 8.09 2h45A22 LEU 3 HA 0.04 0.15 0.74 -0.75 4.35 4.53 2h45A22 LEU 3 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 2h45A22 LEU 3 HB3 0.03 -0.05 0.18 -0.04 1.64 1.76 2h45A22 LEU 3 HG 0.27 -0.01 0.02 -0.04 1.64 1.88 2h45A22 LEU 3 HD13 0.06 0.00 0.00 -0.04 0.93 0.96 2h45A22 LEU 3 HD23 0.10 -0.02 -0.13 -0.04 0.89 0.79 2h45A22 GLY 4 H -0.28 0.29 0.20 -0.55 8.43 8.09 2h45A22 GLY 4 HA2 -0.30 0.03 0.25 -0.51 4.01 3.48 2h45A22 GLY 4 HA3 -0.19 0.14 0.54 -0.51 4.01 3.99 2h45A22 SER 5 H -0.22 0.15 0.08 -0.55 8.46 7.93 2h45A22 SER 5 HA -0.10 0.03 0.41 -0.75 4.49 4.07 2h45A22 SER 5 HB2 -0.10 0.00 -0.06 -0.04 3.95 3.76 2h45A22 SER 5 HB3 -0.15 0.08 -0.07 -0.04 3.93 3.75 2h45A22 HIS 6 H -0.26 0.50 0.55 -0.55 8.41 8.65 2h45A22 HIS 6 HA -0.00 0.06 0.40 -0.75 4.63 4.33 2h45A22 HIS 6 HB2 -0.01 0.13 0.33 -0.04 3.26 3.68 2h45A22 HIS 6 HB3 -0.00 -0.05 0.02 -0.04 3.20 3.12 2h45A22 HIS 6 HD2 -0.00 0.06 0.03 -0.04 6.97 7.01 2h45A22 HIS 6 HE1 -0.00 0.00 -0.14 -0.04 7.75 7.56 2h45A22 LEU 7 H 0.09 0.57 -0.11 -0.55 8.37 8.38 2h45A22 LEU 7 HA 0.03 0.02 0.30 -0.75 4.35 3.95 2h45A22 LEU 7 HB2 0.01 -0.05 -0.35 -0.04 1.64 1.21 2h45A22 LEU 7 HB3 0.01 0.00 0.14 -0.04 1.64 1.75 2h45A22 LEU 7 HG 0.01 0.03 0.02 -0.04 1.64 1.65 2h45A22 LEU 7 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2h45A22 LEU 7 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 2h45A22 VAL 8 H 0.05 0.01 -0.18 -0.55 8.24 7.56 2h45A22 VAL 8 HA 0.02 0.14 0.60 -0.75 4.13 4.14 2h45A22 VAL 8 HB 0.03 0.01 -0.02 -0.04 2.12 2.09 2h45A22 VAL 8 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 2h45A22 VAL 8 HG23 0.00 0.01 -0.00 -0.04 0.95 0.92 2h45A22 ALA 9 H 0.01 0.10 0.13 -0.55 8.40 8.09 2h45A22 ALA 9 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 2h45A22 ALA 9 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 2h45A22 THR 10 H -0.00 0.07 0.16 -0.55 8.28 7.96 2h45A22 THR 10 HA -0.01 0.14 0.95 -0.75 4.39 4.72 2h45A22 THR 10 HB -0.00 -0.07 0.04 -0.04 4.32 4.25 2h45A22 THR 10 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.21 2h45A22 SER 11 H -0.01 0.13 0.12 -0.55 8.46 8.16 2h45A22 SER 11 HA -0.01 0.07 0.56 -0.75 4.49 4.36 2h45A22 SER 11 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.95 2h45A22 SER 11 HB3 -0.02 0.04 0.03 -0.04 3.93 3.94 2h45A22 GLU 12 H -0.01 0.07 0.14 -0.55 8.60 8.25 2h45A22 GLU 12 HA -0.01 0.01 0.39 -0.75 4.29 3.94 2h45A22 GLU 12 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 2h45A22 GLU 12 HB3 -0.00 0.05 0.02 -0.04 1.99 2.01 2h45A22 GLU 12 HG2 -0.00 0.02 0.06 -0.04 2.34 2.38 2h45A22 GLU 12 HG3 -0.00 0.02 0.08 -0.04 2.34 2.40 2h45A22 SER 13 H -0.01 0.06 0.22 -0.55 8.46 8.18 2h45A22 SER 13 HA -0.02 0.21 0.82 -0.75 4.49 4.74 2h45A22 SER 13 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.98 2h45A22 SER 13 HB3 -0.03 0.02 0.02 -0.04 3.93 3.90 2h45A22 VAL 14 H -0.00 -0.02 0.09 -0.55 8.24 7.76 2h45A22 VAL 14 HA 0.03 0.12 0.89 -0.75 4.13 4.42 2h45A22 VAL 14 HB 0.03 -0.04 0.15 -0.04 2.12 2.21 2h45A22 VAL 14 HG13 0.14 0.02 -0.07 -0.04 0.97 1.01 2h45A22 VAL 14 HG23 0.00 0.00 -0.02 -0.04 0.95 0.89 2h45A22 THR 15 H 0.02 0.16 -0.03 -0.55 8.28 7.88 2h45A22 THR 15 HA 0.00 0.20 0.79 -0.75 4.39 4.63 2h45A22 THR 15 HB -0.01 0.05 -0.09 -0.04 4.32 4.23 2h45A22 THR 15 HG23 -0.01 0.03 0.05 -0.04 1.22 1.25 2h45A22 GLU 16 H -0.01 0.18 0.06 -0.55 8.60 8.28 2h45A22 GLU 16 HA -0.02 0.01 0.30 -0.75 4.29 3.82 2h45A22 GLU 16 HB2 -0.02 -0.01 -0.39 -0.04 2.09 1.62 2h45A22 GLU 16 HB3 -0.05 0.08 0.09 -0.04 1.99 2.08 2h45A22 GLU 16 HG2 -0.03 0.04 -0.03 -0.04 2.34 2.28 2h45A22 GLU 16 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 2h45A22 ILE 17 H -0.00 -0.11 -1.23 -0.55 8.25 6.35 2h45A22 ILE 17 HA 0.00 0.22 0.16 -0.75 4.18 3.81 2h45A22 ILE 17 HB -0.00 -0.08 -0.09 -0.04 1.89 1.68 2h45A22 ILE 17 HG12 0.03 0.04 -0.15 -0.04 1.49 1.37 2h45A22 ILE 17 HG13 0.01 -0.14 -0.21 -0.04 1.21 0.82 2h45A22 ILE 17 HG23 0.01 -0.01 0.00 -0.04 0.93 0.89 2h45A22 ILE 17 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2h45A22 THR 18 H -0.03 -0.21 -1.27 -0.55 8.28 6.22 2h45A22 THR 18 HA -0.03 -0.00 0.38 -0.75 4.39 3.98 2h45A22 THR 18 HB -0.03 -0.00 0.05 -0.04 4.32 4.30 2h45A22 THR 18 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 2h45A22 ALA 19 H -0.04 0.11 0.20 -0.55 8.40 8.13 2h45A22 ALA 19 HA -0.06 0.05 0.38 -0.75 4.34 3.96 2h45A22 ALA 19 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 2h45A22 SER 20 H -0.07 0.08 -0.41 -0.55 8.46 7.51 2h45A22 SER 20 HA -0.09 0.04 0.28 -0.75 4.49 3.96 2h45A22 SER 20 HB2 -0.26 -0.07 -0.04 -0.04 3.95 3.55 2h45A22 SER 20 HB3 -0.06 -0.12 -0.06 -0.04 3.93 3.65 2h45A22 SER 21 H -0.15 0.52 -0.49 -0.55 8.46 7.79 2h45A22 SER 21 HA -0.38 0.14 0.37 -0.75 4.49 3.87 2h45A22 SER 21 HB2 -0.12 -0.16 -0.12 -0.04 3.95 3.50 2h45A22 SER 21 HB3 -0.11 0.31 0.10 -0.04 3.93 4.19 2h45A22 PHE 22 H -0.12 0.37 0.17 -0.55 8.34 8.20 2h45A22 PHE 22 HA -0.06 0.13 0.76 -0.75 4.62 4.70 2h45A22 PHE 22 HB2 -0.13 -0.03 0.00 -0.04 3.15 2.96 2h45A22 PHE 22 HB3 -0.05 -0.05 -0.13 -0.04 3.06 2.79 2h45A22 PHE 22 HD2 -0.10 0.06 -0.07 -0.04 7.28 7.12 2h45A22 PHE 22 HE2 -0.04 -0.06 -0.17 -0.04 7.38 7.07 2h45A22 PHE 22 HZ 0.06 -0.13 -0.33 -0.04 7.32 6.88 2h45A22 VAL 23 H 0.10 0.22 0.06 -0.55 8.24 8.08 2h45A22 VAL 23 HA 0.03 0.24 0.96 -0.75 4.13 4.61 2h45A22 VAL 23 HB 0.01 0.11 0.26 -0.04 2.12 2.45 2h45A22 VAL 23 HG13 -0.05 0.00 -0.18 -0.04 0.97 0.71 2h45A22 VAL 23 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.63 2h45A22 VAL 24 H 0.07 0.48 0.16 -0.55 8.24 8.41 2h45A22 VAL 24 HA 0.01 0.18 0.95 -0.75 4.13 4.52 2h45A22 VAL 24 HB 0.25 -0.00 0.00 -0.04 2.12 2.33 2h45A22 VAL 24 HG13 0.23 -0.01 -0.17 -0.04 0.97 0.98 2h45A22 VAL 24 HG23 0.02 0.00 -0.21 -0.04 0.95 0.72 2h45A22 SER 25 H -0.02 0.21 0.19 -0.55 8.46 8.29 2h45A22 SER 25 HA -0.77 0.17 1.10 -0.75 4.49 4.23 2h45A22 SER 25 HB2 -0.37 0.15 0.13 -0.04 3.95 3.81 2h45A22 SER 25 HB3 -0.25 -0.06 -0.07 -0.04 3.93 3.50 2h45A22 TRP 26 H -1.11 0.71 0.26 -0.55 7.97 7.28 2h45A22 TRP 26 HA -0.07 0.15 0.72 -0.75 4.62 4.67 2h45A22 TRP 26 HB2 -0.09 -0.08 0.04 -0.04 3.23 3.06 2h45A22 TRP 26 HB3 -0.09 0.03 -0.22 -0.04 3.23 2.91 2h45A22 TRP 26 HD1 -0.30 0.01 -0.64 -0.04 7.22 6.25 2h45A22 TRP 26 HE1 -1.50 0.16 -0.21 -0.04 10.20 8.61 2h45A22 TRP 26 HE3 -0.07 -0.01 -0.54 -0.04 7.59 6.92 2h45A22 TRP 26 HZ2 -0.20 0.04 -0.38 -0.04 7.44 6.86 2h45A22 TRP 26 HZ3 -0.03 0.03 -0.17 -0.04 7.13 6.92 2h45A22 TRP 26 HH2 -0.01 -0.01 -0.31 -0.04 7.19 6.82 2h45A22 VAL 27 H 0.28 0.22 0.10 -0.55 8.24 8.29 2h45A22 VAL 27 HA 0.04 0.19 0.98 -0.75 4.13 4.58 2h45A22 VAL 27 HB 0.10 0.07 0.13 -0.04 2.12 2.37 2h45A22 VAL 27 HG13 0.07 -0.01 0.01 -0.04 0.97 0.99 2h45A22 VAL 27 HG23 0.03 0.05 -0.10 -0.04 0.95 0.89 2h45A22 SER 28 H 0.10 0.21 0.13 -0.55 8.46 8.35 2h45A22 SER 28 HA 0.49 0.14 0.34 -0.75 4.49 4.70 2h45A22 SER 28 HB2 0.35 0.24 0.11 -0.04 3.95 4.60 2h45A22 SER 28 HB3 0.23 0.10 0.10 -0.04 3.93 4.33 2h45A22 ALA 29 H 0.13 -0.00 -0.47 -0.55 8.40 7.51 2h45A22 ALA 29 HA 0.08 -0.02 0.25 -0.75 4.34 3.90 2h45A22 ALA 29 HB3 0.10 0.05 -0.08 -0.04 1.41 1.44 2h45A22 SER 30 H 0.15 -0.02 -1.56 -0.55 8.46 6.48 2h45A22 SER 30 HA 0.06 0.00 0.43 -0.75 4.49 4.23 2h45A22 SER 30 HB2 0.07 0.16 -0.16 -0.04 3.95 3.98 2h45A22 SER 30 HB3 0.03 -0.24 -0.03 -0.04 3.93 3.65 2h45A22 ASP 31 H 0.04 0.18 0.12 -0.55 8.40 8.20 2h45A22 ASP 31 HA 0.07 0.24 0.67 -0.75 4.63 4.86 2h45A22 ASP 31 HB2 0.03 -0.02 0.07 -0.04 2.71 2.76 2h45A22 ASP 31 HB3 0.03 0.06 0.11 -0.04 2.70 2.86 2h45A22 THR 32 H 0.02 0.01 -0.16 -0.55 8.28 7.60 2h45A22 THR 32 HA -0.00 0.18 0.54 -0.75 4.39 4.35 2h45A22 THR 32 HB -0.01 -0.05 0.14 -0.04 4.32 4.37 2h45A22 THR 32 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 2h45A22 VAL 33 H -0.01 0.09 -0.63 -0.55 8.24 7.14 2h45A22 VAL 33 HA -0.13 0.02 0.31 -0.75 4.13 3.58 2h45A22 VAL 33 HB -0.17 -0.01 0.02 -0.04 2.12 1.91 2h45A22 VAL 33 HG13 0.02 0.01 0.07 -0.04 0.97 1.02 2h45A22 VAL 33 HG23 -0.97 -0.03 -0.00 -0.04 0.95 -0.09 2h45A22 SER 34 H -0.14 1.41 0.60 -0.55 8.46 9.78 2h45A22 SER 34 HA -0.05 0.11 0.74 -0.75 4.49 4.54 2h45A22 SER 34 HB2 -0.07 0.07 -0.11 -0.04 3.95 3.81 2h45A22 SER 34 HB3 -0.04 -0.05 0.07 -0.04 3.93 3.86 2h45A22 GLY 35 H -0.29 0.31 0.21 -0.55 8.43 8.12 2h45A22 GLY 35 HA2 -0.07 -0.10 0.18 -0.51 4.01 3.52 2h45A22 GLY 35 HA3 -0.05 0.09 0.43 -0.51 4.01 3.97 2h45A22 PHE 36 H 0.19 0.96 0.36 -0.55 8.34 9.30 2h45A22 PHE 36 HA 0.02 0.17 1.16 -0.75 4.62 5.22 2h45A22 PHE 36 HB2 0.24 -0.05 -0.06 -0.04 3.15 3.24 2h45A22 PHE 36 HB3 -0.09 -0.01 -0.05 -0.04 3.06 2.87 2h45A22 PHE 36 HD2 0.05 0.07 -0.25 -0.04 7.28 7.11 2h45A22 PHE 36 HE2 0.14 0.11 -0.07 -0.04 7.38 7.53 2h45A22 PHE 36 HZ 0.17 -0.04 0.05 -0.04 7.32 7.45 2h45A22 ARG 37 H 0.14 0.86 0.38 -0.55 8.46 9.28 2h45A22 ARG 37 HA 0.14 0.40 1.14 -0.75 4.34 5.26 2h45A22 ARG 37 HB2 0.05 -0.03 -0.18 -0.04 1.90 1.71 2h45A22 ARG 37 HB3 0.14 -0.06 0.05 -0.04 1.80 1.88 2h45A22 ARG 37 HG2 0.19 0.02 -0.23 -0.04 1.67 1.61 2h45A22 ARG 37 HG3 0.10 0.01 -0.13 -0.04 1.67 1.61 2h45A22 ARG 37 HD2 -0.12 -0.00 -0.14 -0.04 3.22 2.91 2h45A22 ARG 37 HD3 -0.07 -0.01 -0.14 -0.04 3.22 2.97 2h45A22 VAL 38 H 0.15 0.74 0.37 -0.55 8.24 8.95 2h45A22 VAL 38 HA 0.02 0.29 1.13 -0.75 4.13 4.81 2h45A22 VAL 38 HB 0.17 -0.03 0.07 -0.04 2.12 2.29 2h45A22 VAL 38 HG13 0.12 0.00 -0.22 -0.04 0.97 0.83 2h45A22 VAL 38 HG23 -0.13 0.01 -0.23 -0.04 0.95 0.56 2h45A22 GLU 39 H 0.15 0.56 0.37 -0.55 8.60 9.13 2h45A22 GLU 39 HA -0.06 0.51 1.22 -0.75 4.29 5.20 2h45A22 GLU 39 HB2 0.33 -0.04 -0.08 -0.04 2.09 2.26 2h45A22 GLU 39 HB3 0.26 -0.05 0.14 -0.04 1.99 2.29 2h45A22 GLU 39 HG2 -0.13 -0.03 -0.24 -0.04 2.34 1.90 2h45A22 GLU 39 HG3 -0.59 0.11 -0.07 -0.04 2.34 1.75 2h45A22 TYR 40 H -0.43 0.45 0.29 -0.55 8.29 8.05 2h45A22 TYR 40 HA 0.09 0.50 1.12 -0.75 4.56 5.51 2h45A22 TYR 40 HB2 0.10 -0.02 -0.04 -0.04 3.06 3.06 2h45A22 TYR 40 HB3 0.06 -0.04 -0.17 -0.04 2.98 2.80 2h45A22 TYR 40 HD2 0.04 -0.04 -0.25 -0.04 7.15 6.87 2h45A22 TYR 40 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.70 2h45A22 GLU 41 H 0.23 0.35 0.31 -0.55 8.60 8.95 2h45A22 GLU 41 HA 0.11 0.19 0.67 -0.75 4.29 4.50 2h45A22 GLU 41 HB2 -0.03 0.16 -0.16 -0.04 2.09 2.02 2h45A22 GLU 41 HB3 -0.07 -0.06 -0.28 -0.04 1.99 1.54 2h45A22 GLU 41 HG2 0.05 -0.07 -0.05 -0.04 2.34 2.23 2h45A22 GLU 41 HG3 0.01 0.07 -0.53 -0.04 2.34 1.85 2h45A22 LEU 42 H -0.03 0.18 0.07 -0.55 8.37 8.04 2h45A22 LEU 42 HA -0.50 0.23 0.71 -0.75 4.35 4.03 2h45A22 LEU 42 HB2 -0.13 -0.12 0.21 -0.04 1.64 1.56 2h45A22 LEU 42 HB3 -0.22 -0.21 0.13 -0.04 1.64 1.30 2h45A22 LEU 42 HG -0.28 0.05 0.01 -0.04 1.64 1.38 2h45A22 LEU 42 HD13 -0.08 0.01 0.05 -0.04 0.93 0.86 2h45A22 LEU 42 HD23 -1.35 0.02 -0.07 -0.04 0.89 -0.56 2h45A22 SER 43 H -0.14 0.93 0.48 -0.55 8.46 9.17 2h45A22 SER 43 HA -0.02 0.14 0.44 -0.75 4.49 4.30 2h45A22 SER 43 HB2 -0.00 0.02 0.03 -0.04 3.95 3.95 2h45A22 SER 43 HB3 0.00 -0.01 -0.10 -0.04 3.93 3.78 2h45A22 GLU 44 H -0.11 -0.00 -0.07 -0.55 8.60 7.87 2h45A22 GLU 44 HA -0.03 0.22 0.67 -0.75 4.29 4.39 2h45A22 GLU 44 HB2 -0.07 -0.18 0.22 -0.04 2.09 2.02 2h45A22 GLU 44 HB3 -0.04 0.09 0.04 -0.04 1.99 2.05 2h45A22 GLU 44 HG2 -0.03 0.09 -0.01 -0.04 2.34 2.35 2h45A22 GLU 44 HG3 -0.06 -0.11 0.13 -0.04 2.34 2.26 2h45A22 GLU 45 H -0.08 0.01 0.08 -0.55 8.60 8.06 2h45A22 GLU 45 HA -0.03 0.12 0.38 -0.75 4.29 4.01 2h45A22 GLU 45 HB2 -0.07 -0.14 0.14 -0.04 2.09 1.98 2h45A22 GLU 45 HB3 -0.03 0.06 0.06 -0.04 1.99 2.04 2h45A22 GLU 45 HG2 -0.03 0.07 0.05 -0.04 2.34 2.39 2h45A22 GLU 45 HG3 -0.06 -0.08 0.12 -0.04 2.34 2.27 2h45A22 GLY 46 H -0.06 -0.04 -0.37 -0.55 8.43 7.41 2h45A22 GLY 46 HA2 -0.03 0.24 0.28 -0.51 4.01 3.99 2h45A22 GLY 46 HA3 -0.02 0.09 0.37 -0.51 4.01 3.93 2h45A22 ASP 47 H -0.04 -0.19 -0.28 -0.55 8.40 7.34 2h45A22 ASP 47 HA -0.02 0.07 0.23 -0.75 4.63 4.16 2h45A22 ASP 47 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.68 2h45A22 ASP 47 HB3 -0.01 0.03 0.00 -0.04 2.70 2.68 2h45A22 GLU 48 H -0.02 0.02 0.14 -0.55 8.60 8.20 2h45A22 GLU 48 HA -0.03 0.15 0.51 -0.75 4.29 4.17 2h45A22 GLU 48 HB2 -0.03 0.12 0.01 -0.04 2.09 2.15 2h45A22 GLU 48 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 2h45A22 GLU 48 HG2 -0.01 -0.04 0.13 -0.04 2.34 2.37 2h45A22 GLU 48 HG3 -0.03 -0.05 0.14 -0.04 2.34 2.36 2h45A22 PRO 49 HA -0.25 0.08 0.39 -0.51 4.44 4.15 2h45A22 PRO 49 HB2 -0.49 0.02 -0.12 -0.04 2.28 1.65 2h45A22 PRO 49 HB3 -0.13 0.01 -0.01 -0.04 2.02 1.86 2h45A22 PRO 49 HG2 0.03 -0.00 0.03 -0.04 2.03 2.05 2h45A22 PRO 49 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 2h45A22 PRO 49 HD2 -0.02 0.03 0.22 -0.04 3.68 3.88 2h45A22 PRO 49 HD3 -0.03 0.25 0.22 -0.04 3.65 4.05 2h45A22 GLN 50 H -0.70 0.33 0.26 -0.55 8.47 7.81 2h45A22 GLN 50 HA -0.46 0.16 0.94 -0.75 4.36 4.24 2h45A22 GLN 50 HB2 -1.70 0.02 0.15 -0.04 2.15 0.58 2h45A22 GLN 50 HB3 -0.34 -0.00 0.07 -0.04 2.02 1.70 2h45A22 GLN 50 HG2 -0.16 -0.02 -0.05 -0.04 2.40 2.13 2h45A22 GLN 50 HG3 -0.33 0.04 -0.34 -0.04 2.39 1.73 2h45A22 GLN 50 HE21 -0.07 0.09 0.05 -0.04 6.97 7.01 2h45A22 GLN 50 HE22 0.26 -0.04 -0.01 -0.04 7.69 7.86 2h45A22 TYR 51 H -0.09 0.18 0.19 -0.55 8.29 8.02 2h45A22 TYR 51 HA 0.00 0.45 1.15 -0.75 4.56 5.41 2h45A22 TYR 51 HB2 -0.01 -0.03 0.02 -0.04 3.06 3.00 2h45A22 TYR 51 HB3 0.00 -0.01 -0.06 -0.04 2.98 2.87 2h45A22 TYR 51 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.97 2h45A22 TYR 51 HE2 -0.06 0.01 -0.12 -0.04 6.85 6.64 2h45A22 LEU 52 H 0.20 0.58 0.34 -0.55 8.37 8.95 2h45A22 LEU 52 HA 0.15 0.15 0.98 -0.75 4.35 4.88 2h45A22 LEU 52 HB2 0.20 -0.08 0.09 -0.04 1.64 1.81 2h45A22 LEU 52 HB3 0.16 0.04 -0.01 -0.04 1.64 1.79 2h45A22 LEU 52 HG 0.31 -0.03 -0.40 -0.04 1.64 1.49 2h45A22 LEU 52 HD13 0.18 -0.00 -0.11 -0.04 0.93 0.96 2h45A22 LEU 52 HD23 0.17 0.07 -0.05 -0.04 0.89 1.04 2h45A22 ASP 53 H 0.12 0.18 0.17 -0.55 8.40 8.32 2h45A22 ASP 53 HA 0.13 0.38 1.13 -0.75 4.63 5.51 2h45A22 ASP 53 HB2 0.07 -0.03 0.13 -0.04 2.71 2.84 2h45A22 ASP 53 HB3 0.07 0.04 0.03 -0.04 2.70 2.79 2h45A22 LEU 54 H 0.20 0.85 0.44 -0.55 8.37 9.30 2h45A22 LEU 54 HA 0.16 0.19 0.93 -0.75 4.35 4.87 2h45A22 LEU 54 HB2 0.45 0.00 -0.05 -0.04 1.64 1.99 2h45A22 LEU 54 HB3 0.25 -0.00 0.07 -0.04 1.64 1.91 2h45A22 LEU 54 HG 0.25 -0.03 -0.54 -0.04 1.64 1.28 2h45A22 LEU 54 HD13 0.49 -0.01 -0.28 -0.04 0.93 1.08 2h45A22 LEU 54 HD23 0.17 0.04 -0.17 -0.04 0.89 0.89 2h45A22 PRO 55 HA 0.10 0.21 0.56 -0.51 4.44 4.80 2h45A22 PRO 55 HB2 0.10 -0.14 0.06 -0.04 2.28 2.27 2h45A22 PRO 55 HB3 0.08 0.12 0.16 -0.04 2.02 2.33 2h45A22 PRO 55 HG2 0.11 -0.01 0.07 -0.04 2.03 2.15 2h45A22 PRO 55 HG3 0.08 0.10 0.10 -0.04 2.03 2.27 2h45A22 PRO 55 HD2 0.15 0.10 0.25 -0.04 3.68 4.14 2h45A22 PRO 55 HD3 0.11 0.21 0.23 -0.04 3.65 4.16 2h45A22 SER 56 H 0.06 0.37 0.06 -0.55 8.46 8.40 2h45A22 SER 56 HA -0.00 0.06 0.15 -0.75 4.49 3.94 2h45A22 SER 56 HB2 0.03 0.07 -0.02 -0.04 3.95 3.99 2h45A22 SER 56 HB3 -0.08 -0.11 -0.55 -0.04 3.93 3.15 2h45A22 THR 57 H 0.16 -0.08 -0.71 -0.55 8.28 7.10 2h45A22 THR 57 HA 0.13 0.16 0.58 -0.75 4.39 4.50 2h45A22 THR 57 HB 0.05 0.00 0.07 -0.04 4.32 4.40 2h45A22 THR 57 HG23 0.06 0.01 -0.05 -0.04 1.22 1.19 2h45A22 ALA 58 H 0.27 0.55 -0.30 -0.55 8.40 8.37 2h45A22 ALA 58 HA -0.01 0.03 0.61 -0.75 4.34 4.21 2h45A22 ALA 58 HB3 0.17 0.02 0.04 -0.04 1.41 1.60 2h45A22 THR 59 H -0.26 0.14 0.18 -0.55 8.28 7.79 2h45A22 THR 59 HA -0.82 0.21 0.75 -0.75 4.39 3.77 2h45A22 THR 59 HB -0.49 0.11 0.19 -0.04 4.32 4.10 2h45A22 THR 59 HG23 -0.12 -0.02 -0.30 -0.04 1.22 0.74 2h45A22 SER 60 H -0.54 0.14 0.04 -0.55 8.46 7.55 2h45A22 SER 60 HA -1.42 0.21 0.65 -0.75 4.49 3.18 2h45A22 SER 60 HB2 -0.36 0.06 -0.10 -0.04 3.95 3.51 2h45A22 SER 60 HB3 -0.50 0.07 -0.25 -0.04 3.93 3.20 2h45A22 VAL 61 H -0.19 0.65 0.24 -0.55 8.24 8.39 2h45A22 VAL 61 HA 0.00 0.11 0.71 -0.75 4.13 4.19 2h45A22 VAL 61 HB 0.32 -0.00 -0.34 -0.04 2.12 2.06 2h45A22 VAL 61 HG13 0.37 0.01 -0.25 -0.04 0.97 1.06 2h45A22 VAL 61 HG23 0.12 0.02 -0.04 -0.04 0.95 1.01 2h45A22 ASN 62 H 0.02 0.16 0.12 -0.55 8.53 8.29 2h45A22 ASN 62 HA 0.02 0.34 1.08 -0.75 4.76 5.45 2h45A22 ASN 62 HB2 -0.01 -0.06 -0.04 -0.04 2.88 2.73 2h45A22 ASN 62 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.81 2h45A22 ASN 62 HD21 0.01 0.31 -0.36 -0.04 7.03 6.95 2h45A22 ASN 62 HD22 -0.03 -0.07 -0.38 -0.04 7.74 7.22 2h45A22 ILE 63 H -0.02 0.54 0.24 -0.55 8.25 8.46 2h45A22 ILE 63 HA -0.17 0.18 0.74 -0.75 4.18 4.17 2h45A22 ILE 63 HB -0.28 -0.06 0.12 -0.04 1.89 1.64 2h45A22 ILE 63 HG12 0.00 0.01 -0.31 -0.04 1.49 1.15 2h45A22 ILE 63 HG13 0.05 -0.00 -0.09 -0.04 1.21 1.13 2h45A22 ILE 63 HG23 -1.09 0.04 -0.13 -0.04 0.93 -0.28 2h45A22 ILE 63 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.70 2h45A22 PRO 64 HA -0.18 0.14 0.55 -0.51 4.44 4.43 2h45A22 PRO 64 HB2 -0.07 -0.03 0.06 -0.04 2.28 2.20 2h45A22 PRO 64 HB3 -0.08 0.01 0.01 -0.04 2.02 1.92 2h45A22 PRO 64 HG2 -0.05 0.04 -0.06 -0.04 2.03 1.92 2h45A22 PRO 64 HG3 -0.04 0.03 0.03 -0.04 2.03 2.01 2h45A22 PRO 64 HD2 -0.13 0.08 0.16 -0.04 3.68 3.75 2h45A22 PRO 64 HD3 -0.07 0.47 0.28 -0.04 3.65 4.28 2h45A22 ASP 65 H -0.11 0.10 0.12 -0.55 8.40 7.96 2h45A22 ASP 65 HA -0.06 -0.01 0.31 -0.75 4.63 4.12 2h45A22 ASP 65 HB2 -0.02 0.22 -0.05 -0.04 2.71 2.82 2h45A22 ASP 65 HB3 0.00 -0.03 0.17 -0.04 2.70 2.81 2h45A22 LEU 66 H -0.23 0.16 -0.20 -0.55 8.37 7.55 2h45A22 LEU 66 HA -0.25 0.04 0.59 -0.75 4.35 3.97 2h45A22 LEU 66 HB2 -0.54 0.26 -0.19 -0.04 1.64 1.12 2h45A22 LEU 66 HB3 -0.86 -0.11 -0.08 -0.04 1.64 0.55 2h45A22 LEU 66 HG -0.54 -0.05 -0.39 -0.04 1.64 0.62 2h45A22 LEU 66 HD13 -1.25 -0.01 -0.05 -0.04 0.93 -0.42 2h45A22 LEU 66 HD23 -0.81 -0.01 -0.28 -0.04 0.89 -0.26 2h45A22 LEU 67 H 0.33 0.06 0.07 -0.55 8.37 8.28 2h45A22 LEU 67 HA 0.04 0.15 0.60 -0.75 4.35 4.39 2h45A22 LEU 67 HB2 0.21 -0.11 0.10 -0.04 1.64 1.80 2h45A22 LEU 67 HB3 0.08 0.08 -0.05 -0.04 1.64 1.70 2h45A22 LEU 67 HG 0.11 0.05 -0.10 -0.04 1.64 1.66 2h45A22 LEU 67 HD13 0.07 -0.02 0.00 -0.04 0.93 0.94 2h45A22 LEU 67 HD23 0.03 0.01 -0.03 -0.04 0.89 0.87 2h45A22 PRO 68 HA 0.04 0.08 0.44 -0.51 4.44 4.49 2h45A22 PRO 68 HB2 0.02 0.03 -0.03 -0.04 2.28 2.26 2h45A22 PRO 68 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 2h45A22 PRO 68 HG2 0.01 0.01 0.07 -0.04 2.03 2.09 2h45A22 PRO 68 HG3 -0.00 -0.01 0.05 -0.04 2.03 2.03 2h45A22 PRO 68 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 2h45A22 PRO 68 HD3 -0.01 0.32 0.18 -0.04 3.65 4.09 2h45A22 GLY 69 H 0.07 0.65 0.19 -0.55 8.43 8.79 2h45A22 GLY 69 HA2 0.05 0.01 0.30 -0.51 4.01 3.86 2h45A22 GLY 69 HA3 0.04 0.07 0.52 -0.51 4.01 4.13 2h45A22 ARG 70 H 0.13 0.20 -0.05 -0.55 8.46 8.19 2h45A22 ARG 70 HA -0.00 0.15 0.92 -0.75 4.34 4.65 2h45A22 ARG 70 HB2 0.06 0.14 -0.02 -0.04 1.90 2.03 2h45A22 ARG 70 HB3 -0.19 -0.15 0.06 -0.04 1.80 1.48 2h45A22 ARG 70 HG2 0.05 0.11 -0.84 -0.04 1.67 0.95 2h45A22 ARG 70 HG3 0.02 -0.06 -0.18 -0.04 1.67 1.41 2h45A22 ARG 70 HD2 -0.04 -0.12 0.03 -0.04 3.22 3.05 2h45A22 ARG 70 HD3 0.00 0.17 -0.23 -0.04 3.22 3.12 2h45A22 LYS 71 H -0.07 0.10 0.21 -0.55 8.42 8.11 2h45A22 LYS 71 HA 0.16 0.27 1.12 -0.75 4.32 5.12 2h45A22 LYS 71 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 2h45A22 LYS 71 HB3 -0.01 -0.11 0.15 -0.04 1.79 1.78 2h45A22 LYS 71 HG2 0.06 0.05 -0.14 -0.04 1.46 1.39 2h45A22 LYS 71 HG3 0.07 0.07 -0.09 -0.04 1.46 1.47 2h45A22 LYS 71 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 2h45A22 LYS 71 HD3 0.01 -0.02 -0.07 -0.04 1.68 1.56 2h45A22 LYS 71 HE2 0.02 -0.00 -0.09 -0.04 2.99 2.89 2h45A22 LYS 71 HE3 0.02 -0.01 -0.16 -0.04 2.99 2.81 2h45A22 TYR 72 H 0.36 0.71 0.44 -0.55 8.29 9.25 2h45A22 TYR 72 HA 0.11 0.20 1.12 -0.75 4.56 5.23 2h45A22 TYR 72 HB2 0.36 -0.01 0.01 -0.04 3.06 3.38 2h45A22 TYR 72 HB3 0.22 0.03 -0.03 -0.04 2.98 3.15 2h45A22 TYR 72 HD2 0.22 0.01 -0.27 -0.04 7.15 7.07 2h45A22 TYR 72 HE2 0.06 0.18 -0.08 -0.04 6.85 6.96 2h45A22 ILE 73 H 0.23 0.56 0.36 -0.55 8.25 8.84 2h45A22 ILE 73 HA 0.10 0.12 1.05 -0.75 4.18 4.69 2h45A22 ILE 73 HB 0.08 -0.01 0.10 -0.04 1.89 2.03 2h45A22 ILE 73 HG12 0.05 0.02 -0.12 -0.04 1.49 1.39 2h45A22 ILE 73 HG13 0.05 -0.10 -0.23 -0.04 1.21 0.90 2h45A22 ILE 73 HG23 0.05 0.02 -0.16 -0.04 0.93 0.80 2h45A22 ILE 73 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 2h45A22 VAL 74 H 0.07 0.73 0.44 -0.55 8.24 8.92 2h45A22 VAL 74 HA 0.13 0.33 1.12 -0.75 4.13 4.96 2h45A22 VAL 74 HB 0.04 0.05 0.13 -0.04 2.12 2.30 2h45A22 VAL 74 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 2h45A22 VAL 74 HG23 0.14 -0.01 -0.19 -0.04 0.95 0.85 2h45A22 ASN 75 H 0.05 0.51 0.33 -0.55 8.53 8.87 2h45A22 ASN 75 HA -0.18 0.22 1.16 -0.75 4.76 5.21 2h45A22 ASN 75 HB2 0.13 -0.02 0.12 -0.04 2.88 3.07 2h45A22 ASN 75 HB3 -0.30 -0.01 0.02 -0.04 2.79 2.46 2h45A22 ASN 75 HD21 0.12 0.14 -0.10 -0.04 7.03 7.15 2h45A22 ASN 75 HD22 0.08 -0.03 -0.28 -0.04 7.74 7.47 2h45A22 VAL 76 H -0.40 0.89 0.40 -0.55 8.24 8.58 2h45A22 VAL 76 HA -0.46 0.22 1.03 -0.75 4.13 4.16 2h45A22 VAL 76 HB -0.58 -0.13 0.14 -0.04 2.12 1.51 2h45A22 VAL 76 HG13 -1.93 0.02 -0.19 -0.04 0.97 -1.18 2h45A22 VAL 76 HG23 -0.40 0.03 -0.19 -0.04 0.95 0.35 2h45A22 TYR 77 H -0.09 0.74 0.38 -0.55 8.29 8.77 2h45A22 TYR 77 HA -0.05 0.34 1.03 -0.75 4.56 5.12 2h45A22 TYR 77 HB2 -0.03 0.01 0.05 -0.04 3.06 3.05 2h45A22 TYR 77 HB3 -0.03 -0.09 -0.09 -0.04 2.98 2.72 2h45A22 TYR 77 HD2 -0.02 0.09 -0.25 -0.04 7.15 6.93 2h45A22 TYR 77 HE2 0.02 0.01 -0.10 -0.04 6.85 6.73 2h45A22 GLN 78 H 0.09 0.45 0.34 -0.55 8.47 8.80 2h45A22 GLN 78 HA -0.13 0.19 1.07 -0.75 4.36 4.74 2h45A22 GLN 78 HB2 -0.19 0.07 0.11 -0.04 2.15 2.10 2h45A22 GLN 78 HB3 0.20 0.03 0.08 -0.04 2.02 2.30 2h45A22 GLN 78 HG2 0.02 -0.13 0.19 -0.04 2.40 2.44 2h45A22 GLN 78 HG3 -0.06 -0.06 -0.31 -0.04 2.39 1.92 2h45A22 GLN 78 HE21 0.05 0.06 -0.11 -0.04 6.97 6.93 2h45A22 GLN 78 HE22 0.02 -0.09 -0.08 -0.04 7.69 7.50 2h45A22 ILE 79 H -0.31 0.88 0.38 -0.55 8.25 8.65 2h45A22 ILE 79 HA -0.07 0.32 0.82 -0.75 4.18 4.50 2h45A22 ILE 79 HB -0.12 -0.09 0.03 -0.04 1.89 1.67 2h45A22 ILE 79 HG12 -0.04 0.03 -0.30 -0.04 1.49 1.14 2h45A22 ILE 79 HG13 -0.05 -0.02 -0.32 -0.04 1.21 0.79 2h45A22 ILE 79 HG23 -0.06 0.06 -0.19 -0.04 0.93 0.70 2h45A22 ILE 79 HD13 -0.02 0.00 -0.25 -0.04 0.88 0.57 2h45A22 SER 80 H -0.05 0.65 0.26 -0.55 8.46 8.77 2h45A22 SER 80 HA -0.06 0.23 0.59 -0.75 4.49 4.49 2h45A22 SER 80 HB2 -0.03 0.01 0.12 -0.04 3.95 4.02 2h45A22 SER 80 HB3 -0.03 0.15 0.07 -0.04 3.93 4.08 2h45A22 GLU 81 H -0.03 0.32 0.22 -0.55 8.60 8.56 2h45A22 GLU 81 HA -0.03 0.12 0.41 -0.75 4.29 4.05 2h45A22 GLU 81 HB2 -0.02 -0.05 0.12 -0.04 2.09 2.10 2h45A22 GLU 81 HB3 -0.02 0.02 0.11 -0.04 1.99 2.07 2h45A22 GLU 81 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 2h45A22 GLU 81 HG3 -0.02 0.24 0.17 -0.04 2.34 2.69 2h45A22 ASP 82 H -0.02 -0.04 -0.45 -0.55 8.40 7.33 2h45A22 ASP 82 HA -0.02 0.23 0.68 -0.75 4.63 4.76 2h45A22 ASP 82 HB2 -0.02 0.06 0.10 -0.04 2.71 2.82 2h45A22 ASP 82 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.67 2h45A22 GLY 83 H -0.03 0.48 -0.36 -0.55 8.43 7.97 2h45A22 GLY 83 HA2 -0.04 0.06 0.21 -0.51 4.01 3.73 2h45A22 GLY 83 HA3 -0.04 0.15 0.55 -0.51 4.01 4.16 2h45A22 GLU 84 H -0.03 -0.11 -0.17 -0.55 8.60 7.74 2h45A22 GLU 84 HA -0.03 0.16 0.60 -0.75 4.29 4.26 2h45A22 GLU 84 HB2 -0.02 -0.13 0.05 -0.04 2.09 1.95 2h45A22 GLU 84 HB3 -0.01 0.10 -0.04 -0.04 1.99 1.99 2h45A22 GLU 84 HG2 -0.02 0.01 -0.21 -0.04 2.34 2.07 2h45A22 GLU 84 HG3 -0.01 -0.00 -0.05 -0.04 2.34 2.23 2h45A22 GLN 85 H -0.03 0.17 0.18 -0.55 8.47 8.24 2h45A22 GLN 85 HA 0.01 0.43 0.93 -0.75 4.36 4.97 2h45A22 GLN 85 HB2 -0.10 -0.01 0.06 -0.04 2.15 2.06 2h45A22 GLN 85 HB3 -0.04 -0.03 -0.12 -0.04 2.02 1.79 2h45A22 GLN 85 HG2 -0.03 0.01 -0.29 -0.04 2.40 2.05 2h45A22 GLN 85 HG3 -0.07 0.04 -0.35 -0.04 2.39 1.97 2h45A22 GLN 85 HE21 -0.18 -0.01 -0.10 -0.04 6.97 6.64 2h45A22 GLN 85 HE22 -0.10 0.04 -0.13 -0.04 7.69 7.46 2h45A22 SER 86 H 0.09 0.30 0.27 -0.55 8.46 8.57 2h45A22 SER 86 HA 0.10 0.14 0.87 -0.75 4.49 4.85 2h45A22 SER 86 HB2 0.03 -0.00 -0.19 -0.04 3.95 3.75 2h45A22 SER 86 HB3 0.05 -0.00 0.02 -0.04 3.93 3.95 2h45A22 LEU 87 H 0.11 0.15 0.12 -0.55 8.37 8.21 2h45A22 LEU 87 HA -0.26 0.22 0.64 -0.75 4.35 4.19 2h45A22 LEU 87 HB2 0.09 0.00 0.07 -0.04 1.64 1.75 2h45A22 LEU 87 HB3 0.01 0.00 0.14 -0.04 1.64 1.75 2h45A22 LEU 87 HG -0.15 -0.04 -0.35 -0.04 1.64 1.06 2h45A22 LEU 87 HD13 -0.59 0.06 -0.05 -0.04 0.93 0.30 2h45A22 LEU 87 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.74 2h45A22 ILE 88 H -0.21 0.60 0.45 -0.55 8.25 8.54 2h45A22 ILE 88 HA -0.01 0.17 0.89 -0.75 4.18 4.48 2h45A22 ILE 88 HB 0.05 0.02 0.07 -0.04 1.89 1.99 2h45A22 ILE 88 HG12 -0.22 0.10 -0.06 -0.04 1.49 1.27 2h45A22 ILE 88 HG13 -0.16 -0.05 -0.21 -0.04 1.21 0.75 2h45A22 ILE 88 HG23 0.06 0.06 -0.10 -0.04 0.93 0.91 2h45A22 ILE 88 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 2h45A22 LEU 89 H -0.22 0.21 0.22 -0.55 8.37 8.04 2h45A22 LEU 89 HA -0.03 0.13 0.68 -0.75 4.35 4.38 2h45A22 LEU 89 HB2 0.07 0.04 -0.16 -0.04 1.64 1.55 2h45A22 LEU 89 HB3 -0.07 -0.07 0.04 -0.04 1.64 1.49 2h45A22 LEU 89 HG 0.01 0.01 -0.30 -0.04 1.64 1.32 2h45A22 LEU 89 HD13 0.04 0.04 0.08 -0.04 0.93 1.06 2h45A22 LEU 89 HD23 0.19 0.01 -0.09 -0.04 0.89 0.95 2h45A22 SER 90 H -0.04 0.25 0.13 -0.55 8.46 8.25 2h45A22 SER 90 HA -0.08 0.32 1.18 -0.75 4.49 5.15 2h45A22 SER 90 HB2 -0.09 -0.05 -0.05 -0.04 3.95 3.72 2h45A22 SER 90 HB3 -0.03 -0.01 0.13 -0.04 3.93 3.98 2h45A22 THR 91 H -0.01 0.87 0.41 -0.55 8.28 8.99 2h45A22 THR 91 HA -0.01 0.10 0.72 -0.75 4.39 4.45 2h45A22 THR 91 HB -0.01 0.02 -0.25 -0.04 4.32 4.04 2h45A22 THR 91 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 2h45A22 SER 92 H -0.01 0.18 0.24 -0.55 8.46 8.33 2h45A22 SER 92 HA 0.04 0.17 1.21 -0.75 4.49 5.15 2h45A22 SER 92 HB2 0.04 0.12 0.13 -0.04 3.95 4.19 2h45A22 SER 92 HB3 0.03 -0.04 0.03 -0.04 3.93 3.90 2h45A22 GLN 93 H 0.05 0.59 0.37 -0.55 8.47 8.94 2h45A22 GLN 93 HA -0.11 0.16 0.84 -0.75 4.36 4.50 2h45A22 GLN 93 HB2 -0.68 -0.01 -0.06 -0.04 2.15 1.36 2h45A22 GLN 93 HB3 -0.74 0.02 -0.05 -0.04 2.02 1.22 2h45A22 GLN 93 HG2 -0.26 0.09 -0.05 -0.04 2.40 2.13 2h45A22 GLN 93 HG3 -0.26 -0.06 -0.53 -0.04 2.39 1.50 2h45A22 GLN 93 HE21 -0.25 -0.01 -0.14 -0.04 6.97 6.54 2h45A22 GLN 93 HE22 -0.19 0.02 -0.12 -0.04 7.69 7.36 2h45A22 THR 94 H -0.02 0.22 0.13 -0.55 8.28 8.06 2h45A22 THR 94 HA 0.20 0.20 1.04 -0.75 4.39 5.08 2h45A22 THR 94 HB 0.07 0.00 0.11 -0.04 4.32 4.46 2h45A22 THR 94 HG23 0.07 0.02 -0.14 -0.04 1.22 1.12 2h45A22 THR 95 H 0.39 0.60 0.18 -0.55 8.28 8.90 2h45A22 THR 95 HA 0.39 0.17 0.20 -0.75 4.39 4.40 2h45A22 THR 95 HB 0.03 -0.02 0.07 -0.04 4.32 4.36 2h45A22 THR 95 HG23 -0.10 0.07 -0.05 -0.04 1.22 1.10