============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 10 1.040 95.905 21.647 48.143 -99.200 -91.000 TRP6 10 1.020 94.411 22.341 46.459 -99.200 -91.000 PHE 14 1.000 105.436 18.468 45.401 -99.200 -91.000 TRP 33 1.040 91.310 9.346 62.963 -99.200 -91.000 TRP6 33 1.020 90.403 10.296 61.003 -99.200 -91.000 PHE 34 1.000 88.806 1.460 61.391 -99.200 -91.000 HIS 35 0.900 97.826 4.735 56.420 -99.200 -91.000 PHE 54 1.000 107.777 8.628 48.215 -99.200 -91.000 TYR 60 0.840 95.182 8.064 55.997 -99.200 -91.000 HIS 64 0.900 81.384 10.485 66.986 -99.200 -91.000 TYR 74 0.840 90.630 5.430 48.184 -99.200 -91.000 PHE 78 1.000 101.367 12.213 43.438 -99.200 -91.000 TRP 81 1.040 112.187 19.110 39.346 -99.200 -91.000 TRP6 81 1.020 113.467 20.647 40.598 -99.200 -91.000 PHE 98 1.000 87.899 26.257 44.405 -99.200 -91.000 HIS 102 0.900 102.730 22.648 46.312 -99.200 -91.000 TRP 104 1.040 111.212 19.509 45.791 -99.200 -91.000 TRP6 104 1.020 110.159 17.622 46.742 -99.200 -91.000 TRP 107 1.040 112.617 25.644 46.485 -99.200 -91.000 TRP6 107 1.020 113.918 23.787 45.849 -99.200 -91.000 TYR 110 0.840 108.840 33.246 38.652 -99.200 -91.000 TYR 114 0.840 96.905 25.518 36.262 -99.200 -91.000 TYR 115 0.840 99.993 22.170 28.814 -99.200 -91.000 TYR 123 0.840 102.005 32.526 30.103 -99.200 -91.000 TRP 124 1.040 97.136 33.185 35.446 -99.200 -91.000 TRP6 124 1.020 95.619 31.393 35.596 -99.200 -91.000 TYR 125 0.840 106.610 36.180 34.516 -99.200 -91.000 HIS 128 0.900 95.733 33.360 39.572 -99.200 -91.000 TYR 143 0.840 91.237 19.588 33.891 -99.200 -91.000 TYR 144 0.840 99.723 17.993 30.484 -99.200 -91.000 TRP 150 1.040 115.320 26.006 42.155 -99.200 -91.000 TRP6 150 1.020 116.235 27.879 43.255 -99.200 -91.000 TYR 154 0.840 112.110 21.071 36.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rpqA1 LYS 4 HA -0.00 0.04 0.17 -0.75 4.32 3.78 1rpqA1 LYS 4 HB2 0.00 -0.05 0.07 -0.04 1.87 1.85 1rpqA1 LYS 4 HB3 -0.00 -0.07 0.12 -0.04 1.79 1.80 1rpqA1 LYS 4 HG2 -0.00 0.09 -0.17 -0.04 1.46 1.34 1rpqA1 LYS 4 HG3 0.00 0.03 0.00 -0.04 1.46 1.46 1rpqA1 LYS 4 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 1rpqA1 LYS 4 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1rpqA1 LYS 4 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1rpqA1 LYS 4 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1rpqA1 PRO 5 HA -0.04 0.14 0.60 -0.51 4.44 4.63 1rpqA1 PRO 5 HB2 -0.07 -0.10 0.02 -0.04 2.28 2.09 1rpqA1 PRO 5 HB3 -0.05 0.02 0.02 -0.04 2.02 1.97 1rpqA1 PRO 5 HG2 -0.03 -0.07 -0.15 -0.04 2.03 1.74 1rpqA1 PRO 5 HG3 -0.02 -0.02 -0.04 -0.04 2.03 1.90 1rpqA1 PRO 5 HD2 -0.00 0.18 -0.12 -0.04 3.68 3.69 1rpqA1 PRO 5 HD3 0.00 0.16 0.01 -0.04 3.65 3.78 1rpqA1 LYS 6 H -0.04 0.12 0.18 -0.55 8.42 8.13 1rpqA1 LYS 6 HA 0.00 0.03 0.65 -0.75 4.32 4.25 1rpqA1 LYS 6 HB2 -0.00 0.12 -0.30 -0.04 1.87 1.64 1rpqA1 LYS 6 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 1rpqA1 LYS 6 HG2 0.01 0.13 -0.04 -0.04 1.46 1.52 1rpqA1 LYS 6 HG3 0.01 -0.04 0.19 -0.04 1.46 1.58 1rpqA1 LYS 6 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1rpqA1 LYS 6 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1rpqA1 LYS 6 HE2 0.02 0.03 0.04 -0.04 2.99 3.05 1rpqA1 LYS 6 HE3 0.02 -0.01 0.06 -0.04 2.99 3.02 1rpqA1 VAL 7 H 0.04 0.19 0.17 -0.55 8.24 8.09 1rpqA1 VAL 7 HA 0.11 0.31 0.77 -0.75 4.13 4.57 1rpqA1 VAL 7 HB 0.11 0.05 0.04 -0.04 2.12 2.28 1rpqA1 VAL 7 HG13 0.26 0.00 -0.19 -0.04 0.97 1.00 1rpqA1 VAL 7 HG23 0.18 -0.01 -0.08 -0.04 0.95 1.00 1rpqA1 SER 8 H 0.07 0.51 0.43 -0.55 8.46 8.92 1rpqA1 SER 8 HA -0.01 0.16 0.85 -0.75 4.49 4.74 1rpqA1 SER 8 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 1rpqA1 SER 8 HB3 -0.01 0.04 -0.08 -0.04 3.93 3.84 1rpqA1 LEU 9 H -0.07 0.18 0.16 -0.55 8.37 8.09 1rpqA1 LEU 9 HA -0.09 0.28 0.97 -0.75 4.35 4.76 1rpqA1 LEU 9 HB2 -0.12 -0.06 -0.10 -0.04 1.64 1.32 1rpqA1 LEU 9 HB3 -0.10 0.09 -0.12 -0.04 1.64 1.46 1rpqA1 LEU 9 HG -0.04 -0.04 -0.12 -0.04 1.64 1.40 1rpqA1 LEU 9 HD13 -0.02 0.06 -0.32 -0.04 0.93 0.61 1rpqA1 LEU 9 HD23 -0.09 -0.01 -0.34 -0.04 0.89 0.40 1rpqA1 ASN 10 H -0.11 0.26 0.08 -0.55 8.53 8.21 1rpqA1 ASN 10 HA -0.18 -0.04 0.56 -0.75 4.76 4.35 1rpqA1 ASN 10 HB2 -0.10 0.06 -0.19 -0.04 2.88 2.60 1rpqA1 ASN 10 HB3 -0.09 0.02 0.08 -0.04 2.79 2.76 1rpqA1 ASN 10 HD21 -0.07 -0.03 -0.10 -0.04 7.03 6.79 1rpqA1 ASN 10 HD22 -0.07 -0.02 -0.07 -0.04 7.74 7.54 1rpqA1 PRO 11 HA -0.27 0.12 0.35 -0.51 4.44 4.13 1rpqA1 PRO 11 HB2 -0.07 -0.02 -0.01 -0.04 2.28 2.13 1rpqA1 PRO 11 HB3 -0.27 0.03 0.08 -0.04 2.02 1.81 1rpqA1 PRO 11 HG2 0.04 0.03 0.10 -0.04 2.03 2.17 1rpqA1 PRO 11 HG3 -0.06 0.02 0.07 -0.04 2.03 2.02 1rpqA1 PRO 11 HD2 -0.03 0.17 0.38 -0.04 3.68 4.16 1rpqA1 PRO 11 HD3 -0.06 0.14 0.28 -0.04 3.65 3.97 1rpqA1 PRO 12 HA -0.26 0.11 0.22 -0.51 4.44 4.01 1rpqA1 PRO 12 HB2 -0.78 -0.02 -0.00 -0.04 2.28 1.43 1rpqA1 PRO 12 HB3 -0.32 0.08 0.19 -0.04 2.02 1.93 1rpqA1 PRO 12 HG2 -0.64 -0.00 0.07 -0.04 2.03 1.41 1rpqA1 PRO 12 HG3 -0.38 0.11 0.13 -0.04 2.03 1.85 1rpqA1 PRO 12 HD2 -1.39 0.08 0.08 -0.04 3.68 2.40 1rpqA1 PRO 12 HD3 -0.51 0.07 0.22 -0.04 3.65 3.39 1rpqA1 TRP 13 H -0.56 0.01 -0.65 -0.55 7.97 6.23 1rpqA1 TRP 13 HA -0.02 0.12 0.54 -0.75 4.62 4.50 1rpqA1 TRP 13 HB2 -0.06 0.04 0.02 -0.04 3.23 3.18 1rpqA1 TRP 13 HB3 -0.05 0.07 0.04 -0.04 3.23 3.25 1rpqA1 TRP 13 HD1 -0.13 0.04 -0.03 -0.04 7.22 7.06 1rpqA1 TRP 13 HE1 -0.14 0.00 -0.05 -0.04 10.20 9.97 1rpqA1 TRP 13 HE3 -0.01 0.16 -0.43 -0.04 7.59 7.27 1rpqA1 TRP 13 HZ2 -0.10 -0.00 -0.12 -0.04 7.44 7.18 1rpqA1 TRP 13 HZ3 0.03 0.03 -0.46 -0.04 7.13 6.70 1rpqA1 TRP 13 HH2 -0.01 -0.03 -0.28 -0.04 7.19 6.83 1rpqA1 ASN 14 H 0.20 0.22 0.27 -0.55 8.53 8.68 1rpqA1 ASN 14 HA 0.09 0.09 0.40 -0.75 4.76 4.58 1rpqA1 ASN 14 HB2 0.16 -0.10 0.04 -0.04 2.88 2.94 1rpqA1 ASN 14 HB3 0.15 0.23 0.20 -0.04 2.79 3.33 1rpqA1 ASN 14 HD21 0.08 -0.04 0.08 -0.04 7.03 7.11 1rpqA1 ASN 14 HD22 0.11 0.27 0.12 -0.04 7.74 8.20 1rpqA1 ARG 15 H 0.18 0.02 -0.09 -0.55 8.46 8.01 1rpqA1 ARG 15 HA 0.29 0.30 0.97 -0.75 4.34 5.14 1rpqA1 ARG 15 HB2 -0.11 -0.02 -0.00 -0.04 1.90 1.73 1rpqA1 ARG 15 HB3 0.03 0.01 0.04 -0.04 1.80 1.84 1rpqA1 ARG 15 HG2 0.20 0.03 -0.10 -0.04 1.67 1.77 1rpqA1 ARG 15 HG3 0.12 -0.13 0.07 -0.04 1.67 1.69 1rpqA1 ARG 15 HD2 0.05 -0.05 0.02 -0.04 3.22 3.20 1rpqA1 ARG 15 HD3 -0.11 0.25 0.08 -0.04 3.22 3.41 1rpqA1 ILE 16 H 0.23 0.64 0.27 -0.55 8.25 8.84 1rpqA1 ILE 16 HA -0.06 0.10 0.57 -0.75 4.18 4.04 1rpqA1 ILE 16 HB 0.07 -0.10 0.00 -0.04 1.89 1.82 1rpqA1 ILE 16 HG12 0.08 0.03 -0.28 -0.04 1.49 1.28 1rpqA1 ILE 16 HG13 0.07 0.10 -0.59 -0.04 1.21 0.75 1rpqA1 ILE 16 HG23 0.10 0.02 -0.52 -0.04 0.93 0.50 1rpqA1 ILE 16 HD13 0.01 -0.02 -0.34 -0.04 0.88 0.49 1rpqA1 PHE 17 H 0.14 0.12 0.04 -0.55 8.34 8.08 1rpqA1 PHE 17 HA 0.20 0.19 0.62 -0.75 4.62 4.88 1rpqA1 PHE 17 HB2 -0.03 -0.04 -0.02 -0.04 3.15 3.02 1rpqA1 PHE 17 HB3 -0.01 0.13 -0.06 -0.04 3.06 3.08 1rpqA1 PHE 17 HD2 0.09 0.05 -0.21 -0.04 7.28 7.16 1rpqA1 PHE 17 HE2 -0.31 -0.09 -0.57 -0.04 7.38 6.36 1rpqA1 PHE 17 HZ 0.00 -0.01 -0.61 -0.04 7.32 6.66 1rpqA1 LYS 18 H 0.39 0.38 0.27 -0.55 8.42 8.90 1rpqA1 LYS 18 HA -0.12 0.08 0.31 -0.75 4.32 3.84 1rpqA1 LYS 18 HB2 -0.30 0.03 0.05 -0.04 1.87 1.61 1rpqA1 LYS 18 HB3 0.16 -0.07 0.21 -0.04 1.79 2.05 1rpqA1 LYS 18 HG2 -0.10 0.05 -0.08 -0.04 1.46 1.29 1rpqA1 LYS 18 HG3 -0.37 -0.03 0.09 -0.04 1.46 1.12 1rpqA1 LYS 18 HD2 -0.48 -0.03 0.00 -0.04 1.69 1.14 1rpqA1 LYS 18 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 1rpqA1 LYS 18 HE2 -0.06 -0.07 0.07 -0.04 2.99 2.88 1rpqA1 LYS 18 HE3 0.22 -0.02 0.03 -0.04 2.99 3.18 1rpqA1 GLY 19 H -0.08 0.39 0.12 -0.55 8.43 8.32 1rpqA1 GLY 19 HA2 -0.10 0.02 0.17 -0.51 4.01 3.59 1rpqA1 GLY 19 HA3 -0.17 0.15 0.73 -0.51 4.01 4.21 1rpqA1 GLU 20 H -0.03 0.48 -0.16 -0.55 8.60 8.34 1rpqA1 GLU 20 HA -0.06 0.13 0.58 -0.75 4.29 4.19 1rpqA1 GLU 20 HB2 0.04 0.05 0.00 -0.04 2.09 2.15 1rpqA1 GLU 20 HB3 0.02 -0.00 0.14 -0.04 1.99 2.11 1rpqA1 GLU 20 HG2 -0.04 0.03 -0.15 -0.04 2.34 2.13 1rpqA1 GLU 20 HG3 0.10 0.04 -0.18 -0.04 2.34 2.26 1rpqA1 ASN 21 H -0.02 0.19 0.19 -0.55 8.53 8.35 1rpqA1 ASN 21 HA -0.06 0.18 0.94 -0.75 4.76 5.07 1rpqA1 ASN 21 HB2 -0.05 -0.03 0.10 -0.04 2.88 2.87 1rpqA1 ASN 21 HB3 -0.06 0.15 0.14 -0.04 2.79 2.98 1rpqA1 ASN 21 HD21 -0.05 0.01 0.00 -0.04 7.03 6.95 1rpqA1 ASN 21 HD22 -0.05 0.02 0.01 -0.04 7.74 7.69 1rpqA1 VAL 22 H -0.09 0.54 0.31 -0.55 8.24 8.45 1rpqA1 VAL 22 HA -0.07 0.23 0.65 -0.75 4.13 4.18 1rpqA1 VAL 22 HB -0.04 0.04 -0.24 -0.04 2.12 1.84 1rpqA1 VAL 22 HG13 -0.14 -0.02 -0.19 -0.04 0.97 0.57 1rpqA1 VAL 22 HG23 -0.10 0.03 -0.16 -0.04 0.95 0.68 1rpqA1 THR 23 H -0.12 0.34 0.14 -0.55 8.28 8.09 1rpqA1 THR 23 HA -0.18 0.24 1.07 -0.75 4.39 4.76 1rpqA1 THR 23 HB -0.09 0.03 0.13 -0.04 4.32 4.35 1rpqA1 THR 23 HG23 -0.09 -0.01 -0.31 -0.04 1.22 0.77 1rpqA1 LEU 24 H -0.32 0.50 0.23 -0.55 8.37 8.23 1rpqA1 LEU 24 HA -0.11 0.31 0.83 -0.75 4.35 4.63 1rpqA1 LEU 24 HB2 -0.66 -0.10 -0.01 -0.04 1.64 0.84 1rpqA1 LEU 24 HB3 -0.15 0.02 -0.04 -0.04 1.64 1.43 1rpqA1 LEU 24 HG -0.59 0.05 0.00 -0.04 1.64 1.06 1rpqA1 LEU 24 HD13 -0.86 0.00 -0.12 -0.04 0.93 -0.09 1rpqA1 LEU 24 HD23 -0.35 -0.03 -0.28 -0.04 0.89 0.19 1rpqA1 THR 25 H 0.05 0.75 0.40 -0.55 8.28 8.93 1rpqA1 THR 25 HA 0.21 0.26 1.10 -0.75 4.39 5.21 1rpqA1 THR 25 HB 0.03 -0.05 0.04 -0.04 4.32 4.30 1rpqA1 THR 25 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 1rpqA1 CYS 26 H 0.26 0.95 0.30 -0.55 8.50 9.46 1rpqA1 CYS 26 HA 0.01 0.01 0.58 -0.75 4.58 4.42 1rpqA1 CYS 26 HB2 -0.44 0.02 -0.00 -0.04 2.97 2.50 1rpqA1 CYS 26 HB3 -0.13 -0.02 0.13 -0.04 2.97 2.91 1rpqA1 ASN 27 H -0.02 0.46 0.14 -0.55 8.53 8.56 1rpqA1 ASN 27 HA -0.03 0.00 0.38 -0.75 4.76 4.35 1rpqA1 ASN 27 HB2 -0.03 0.25 0.30 -0.04 2.88 3.36 1rpqA1 ASN 27 HB3 -0.06 -0.21 0.25 -0.04 2.79 2.73 1rpqA1 ASN 27 HD21 -0.03 -0.00 -0.06 -0.04 7.03 6.90 1rpqA1 ASN 27 HD22 -0.04 0.01 0.06 -0.04 7.74 7.73 1rpqA1 GLY 28 H -0.04 0.07 0.18 -0.55 8.43 8.10 1rpqA1 GLY 28 HA2 -0.13 0.09 0.61 -0.51 4.01 4.06 1rpqA1 GLY 28 HA3 -0.06 -0.04 0.38 -0.51 4.01 3.79 1rpqA1 ASN 29 H -0.13 0.32 0.21 -0.55 8.53 8.39 1rpqA1 ASN 29 HA -0.04 0.10 0.53 -0.75 4.76 4.60 1rpqA1 ASN 29 HB2 -0.03 -0.17 0.14 -0.04 2.88 2.78 1rpqA1 ASN 29 HB3 -0.04 0.07 -0.19 -0.04 2.79 2.60 1rpqA1 ASN 29 HD21 -0.03 0.07 -0.09 -0.04 7.03 6.94 1rpqA1 ASN 29 HD22 -0.02 -0.11 -0.03 -0.04 7.74 7.53 1rpqA1 ASN 30 H -0.02 0.09 0.05 -0.55 8.53 8.10 1rpqA1 ASN 30 HA -0.01 0.03 0.21 -0.75 4.76 4.24 1rpqA1 ASN 30 HB2 -0.00 -0.02 -0.14 -0.04 2.88 2.68 1rpqA1 ASN 30 HB3 0.00 0.28 0.18 -0.04 2.79 3.21 1rpqA1 ASN 30 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1rpqA1 ASN 30 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1rpqA1 VAL 34 HA 0.09 -0.10 0.21 -0.75 4.13 3.58 1rpqA1 VAL 34 HB 0.02 -0.00 0.01 -0.04 2.12 2.11 1rpqA1 VAL 34 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.88 1rpqA1 VAL 34 HG23 0.02 -0.00 0.05 -0.04 0.95 0.97 1rpqA1 SER 35 H 0.06 0.04 -0.02 -0.55 8.46 8.00 1rpqA1 SER 35 HA -0.02 0.08 0.52 -0.75 4.49 4.31 1rpqA1 SER 35 HB2 -0.11 -0.03 0.05 -0.04 3.95 3.82 1rpqA1 SER 35 HB3 -0.08 0.19 0.02 -0.04 3.93 4.02 1rpqA1 SER 36 H -0.07 0.31 0.22 -0.55 8.46 8.38 1rpqA1 SER 36 HA -0.00 0.10 0.48 -0.75 4.49 4.31 1rpqA1 SER 36 HB2 -0.04 0.01 0.08 -0.04 3.95 3.96 1rpqA1 SER 36 HB3 -0.04 0.16 -0.07 -0.04 3.93 3.95 1rpqA1 THR 37 H -0.03 0.37 0.21 -0.55 8.28 8.29 1rpqA1 THR 37 HA -0.10 0.27 0.92 -0.75 4.39 4.73 1rpqA1 THR 37 HB -0.07 0.19 -0.38 -0.04 4.32 4.01 1rpqA1 THR 37 HG23 -0.55 -0.03 -0.19 -0.04 1.22 0.41 1rpqA1 LYS 38 H -0.25 0.66 0.34 -0.55 8.42 8.62 1rpqA1 LYS 38 HA -0.23 0.24 0.95 -0.75 4.32 4.53 1rpqA1 LYS 38 HB2 -0.16 -0.08 0.17 -0.04 1.87 1.76 1rpqA1 LYS 38 HB3 -0.50 0.01 -0.00 -0.04 1.79 1.26 1rpqA1 LYS 38 HG2 -0.11 0.04 -0.05 -0.04 1.46 1.30 1rpqA1 LYS 38 HG3 -0.10 0.02 -0.10 -0.04 1.46 1.24 1rpqA1 LYS 38 HD2 0.06 0.01 -0.05 -0.04 1.69 1.67 1rpqA1 LYS 38 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 1rpqA1 LYS 38 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1rpqA1 LYS 38 HE3 -0.02 0.02 -0.09 -0.04 2.99 2.85 1rpqA1 TRP 39 H -0.13 0.33 0.26 -0.55 7.97 7.88 1rpqA1 TRP 39 HA -0.11 0.34 1.14 -0.75 4.62 5.24 1rpqA1 TRP 39 HB2 -0.08 -0.01 0.14 -0.04 3.23 3.24 1rpqA1 TRP 39 HB3 0.01 -0.03 -0.06 -0.04 3.23 3.10 1rpqA1 TRP 39 HD1 -0.04 0.05 -0.37 -0.04 7.22 6.83 1rpqA1 TRP 39 HE1 -0.02 0.36 -0.36 -0.04 10.20 10.14 1rpqA1 TRP 39 HE3 0.11 0.10 -0.14 -0.04 7.59 7.61 1rpqA1 TRP 39 HZ2 -0.02 0.20 -0.37 -0.04 7.44 7.20 1rpqA1 TRP 39 HZ3 0.05 -0.03 -0.33 -0.04 7.13 6.78 1rpqA1 TRP 39 HH2 -0.02 -0.04 -0.57 -0.04 7.19 6.51 1rpqA1 PHE 40 H 0.34 0.76 0.32 -0.55 8.34 9.21 1rpqA1 PHE 40 HA 0.11 0.36 1.03 -0.75 4.62 5.37 1rpqA1 PHE 40 HB2 0.07 -0.08 0.08 -0.04 3.15 3.18 1rpqA1 PHE 40 HB3 0.04 -0.05 -0.22 -0.04 3.06 2.79 1rpqA1 PHE 40 HD2 0.02 0.05 -0.40 -0.04 7.28 6.91 1rpqA1 PHE 40 HE2 -0.01 -0.01 -0.15 -0.04 7.38 7.17 1rpqA1 PHE 40 HZ -0.01 0.01 -0.10 -0.04 7.32 7.17 1rpqA1 HIS 41 H 0.15 0.55 0.15 -0.55 8.41 8.71 1rpqA1 HIS 41 HA -0.47 0.34 1.03 -0.75 4.63 4.78 1rpqA1 HIS 41 HB2 -0.32 -0.05 -0.02 -0.04 3.26 2.82 1rpqA1 HIS 41 HB3 -0.12 -0.03 0.13 -0.04 3.20 3.13 1rpqA1 HIS 41 HD2 -0.56 0.08 -0.02 -0.04 6.97 6.43 1rpqA1 HIS 41 HE1 0.03 0.13 0.01 -0.04 7.75 7.88 1rpqA1 ASN 42 H 0.02 0.62 0.26 -0.55 8.53 8.88 1rpqA1 ASN 42 HA 0.00 -0.05 0.39 -0.75 4.76 4.35 1rpqA1 ASN 42 HB2 -0.37 0.27 0.04 -0.04 2.88 2.78 1rpqA1 ASN 42 HB3 -0.11 -0.05 0.33 -0.04 2.79 2.92 1rpqA1 ASN 42 HD21 -0.04 0.09 0.05 -0.04 7.03 7.09 1rpqA1 ASN 42 HD22 -0.27 -0.02 0.04 -0.04 7.74 7.45 1rpqA1 GLY 43 H 0.06 0.13 -0.37 -0.55 8.43 7.71 1rpqA1 GLY 43 HA2 -0.00 -0.01 0.22 -0.51 4.01 3.72 1rpqA1 GLY 43 HA3 0.00 0.15 0.56 -0.51 4.01 4.21 1rpqA1 SER 44 H 0.02 0.32 -0.73 -0.55 8.46 7.52 1rpqA1 SER 44 HA 0.10 0.06 0.52 -0.75 4.49 4.42 1rpqA1 SER 44 HB2 -0.01 0.11 0.02 -0.04 3.95 4.04 1rpqA1 SER 44 HB3 0.03 0.01 0.01 -0.04 3.93 3.94 1rpqA1 LEU 45 H 0.13 0.10 0.16 -0.55 8.37 8.22 1rpqA1 LEU 45 HA -0.07 0.17 0.69 -0.75 4.35 4.39 1rpqA1 LEU 45 HB2 0.18 -0.01 0.09 -0.04 1.64 1.86 1rpqA1 LEU 45 HB3 0.06 -0.06 0.16 -0.04 1.64 1.75 1rpqA1 LEU 45 HG -0.07 0.19 -0.16 -0.04 1.64 1.56 1rpqA1 LEU 45 HD13 -0.50 0.02 0.01 -0.04 0.93 0.42 1rpqA1 LEU 45 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 1rpqA1 SER 46 H -0.03 0.98 0.51 -0.55 8.46 9.38 1rpqA1 SER 46 HA 0.04 0.09 0.70 -0.75 4.49 4.57 1rpqA1 SER 46 HB2 0.11 0.02 0.05 -0.04 3.95 4.09 1rpqA1 SER 46 HB3 0.14 0.01 0.13 -0.04 3.93 4.17 1rpqA1 GLU 47 H 0.03 0.13 0.16 -0.55 8.60 8.37 1rpqA1 GLU 47 HA 0.02 0.16 0.41 -0.75 4.29 4.13 1rpqA1 GLU 47 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 1rpqA1 GLU 47 HB3 0.02 0.00 0.20 -0.04 1.99 2.16 1rpqA1 GLU 47 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 1rpqA1 GLU 47 HG3 0.02 -0.00 0.10 -0.04 2.34 2.41 1rpqA1 GLU 48 H 0.09 0.04 -0.73 -0.55 8.60 7.45 1rpqA1 GLU 48 HA 0.07 0.08 0.77 -0.75 4.29 4.45 1rpqA1 GLU 48 HB2 -0.02 -0.04 0.01 -0.04 2.09 2.00 1rpqA1 GLU 48 HB3 0.19 0.03 -0.01 -0.04 1.99 2.16 1rpqA1 GLU 48 HG2 -0.17 -0.02 -0.10 -0.04 2.34 2.01 1rpqA1 GLU 48 HG3 0.25 0.02 -0.15 -0.04 2.34 2.43 1rpqA1 THR 49 H 0.11 -0.03 0.24 -0.55 8.28 8.04 1rpqA1 THR 49 HA 0.08 0.52 1.10 -0.75 4.39 5.33 1rpqA1 THR 49 HB 0.03 -0.05 0.12 -0.04 4.32 4.38 1rpqA1 THR 49 HG23 0.02 0.02 -0.13 -0.04 1.22 1.09 1rpqA1 ASN 50 H 0.15 -0.07 0.13 -0.55 8.53 8.19 1rpqA1 ASN 50 HA 0.09 0.11 0.51 -0.75 4.76 4.72 1rpqA1 ASN 50 HB2 0.11 0.11 0.09 -0.04 2.88 3.16 1rpqA1 ASN 50 HB3 0.09 -0.08 0.13 -0.04 2.79 2.89 1rpqA1 ASN 50 HD21 0.03 0.03 0.06 -0.04 7.03 7.11 1rpqA1 ASN 50 HD22 0.04 -0.00 0.10 -0.04 7.74 7.84 1rpqA1 SER 51 H 0.10 0.14 0.12 -0.55 8.46 8.28 1rpqA1 SER 51 HA 0.10 0.13 0.39 -0.75 4.49 4.35 1rpqA1 SER 51 HB2 0.02 0.13 0.15 -0.04 3.95 4.21 1rpqA1 SER 51 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 1rpqA1 SER 52 H 0.20 0.00 -0.49 -0.55 8.46 7.62 1rpqA1 SER 52 HA 0.20 0.41 1.04 -0.75 4.49 5.38 1rpqA1 SER 52 HB2 0.03 -0.09 0.02 -0.04 3.95 3.87 1rpqA1 SER 52 HB3 -0.01 0.05 -0.17 -0.04 3.93 3.75 1rpqA1 LEU 53 H -0.42 0.61 0.16 -0.55 8.37 8.17 1rpqA1 LEU 53 HA -0.35 0.04 0.70 -0.75 4.35 3.99 1rpqA1 LEU 53 HB2 -1.94 0.02 -0.06 -0.04 1.64 -0.37 1rpqA1 LEU 53 HB3 -1.39 0.01 0.11 -0.04 1.64 0.32 1rpqA1 LEU 53 HG -0.49 -0.01 -0.29 -0.04 1.64 0.81 1rpqA1 LEU 53 HD13 -0.27 -0.01 -0.06 -0.04 0.93 0.54 1rpqA1 LEU 53 HD23 -0.52 0.00 -0.11 -0.04 0.89 0.22 1rpqA1 ASN 54 H -0.17 0.15 0.13 -0.55 8.53 8.09 1rpqA1 ASN 54 HA -0.17 0.20 0.97 -0.75 4.76 5.00 1rpqA1 ASN 54 HB2 -0.09 -0.04 0.12 -0.04 2.88 2.83 1rpqA1 ASN 54 HB3 -0.09 0.03 -0.11 -0.04 2.79 2.59 1rpqA1 ASN 54 HD21 -0.04 -0.00 -0.07 -0.04 7.03 6.87 1rpqA1 ASN 54 HD22 -0.05 -0.03 0.00 -0.04 7.74 7.62 1rpqA1 ILE 55 H -0.16 0.82 0.42 -0.55 8.25 8.78 1rpqA1 ILE 55 HA -0.10 0.10 0.81 -0.75 4.18 4.24 1rpqA1 ILE 55 HB -0.15 -0.00 0.18 -0.04 1.89 1.87 1rpqA1 ILE 55 HG12 -0.17 0.00 -0.12 -0.04 1.49 1.16 1rpqA1 ILE 55 HG13 -0.29 -0.00 -0.18 -0.04 1.21 0.70 1rpqA1 ILE 55 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 1rpqA1 ILE 55 HD13 -0.37 0.01 -0.12 -0.04 0.88 0.35 1rpqA1 VAL 56 H -0.06 0.25 0.16 -0.55 8.24 8.04 1rpqA1 VAL 56 HA -0.06 0.13 0.89 -0.75 4.13 4.34 1rpqA1 VAL 56 HB -0.05 0.01 0.02 -0.04 2.12 2.06 1rpqA1 VAL 56 HG13 -0.04 0.00 -0.14 -0.04 0.97 0.75 1rpqA1 VAL 56 HG23 -0.05 0.00 -0.24 -0.04 0.95 0.62 1rpqA1 ASN 57 H -0.06 0.19 -0.01 -0.55 8.53 8.11 1rpqA1 ASN 57 HA -0.07 0.21 0.24 -0.75 4.76 4.39 1rpqA1 ASN 57 HB2 -0.04 0.08 -0.17 -0.04 2.88 2.71 1rpqA1 ASN 57 HB3 -0.05 -0.02 0.20 -0.04 2.79 2.88 1rpqA1 ASN 57 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 1rpqA1 ASN 57 HD22 -0.04 0.00 -0.11 -0.04 7.74 7.56 1rpqA1 ALA 58 H -0.05 0.48 -0.36 -0.55 8.40 7.92 1rpqA1 ALA 58 HA -0.04 -0.03 0.17 -0.75 4.34 3.69 1rpqA1 ALA 58 HB3 -0.04 0.00 -0.10 -0.04 1.41 1.24 1rpqA1 LYS 59 H -0.02 0.11 0.14 -0.55 8.42 8.10 1rpqA1 LYS 59 HA -0.15 0.20 0.85 -0.75 4.32 4.46 1rpqA1 LYS 59 HB2 0.03 -0.08 0.06 -0.04 1.87 1.83 1rpqA1 LYS 59 HB3 0.03 -0.06 0.16 -0.04 1.79 1.88 1rpqA1 LYS 59 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 1rpqA1 LYS 59 HG3 -0.02 0.16 -0.13 -0.04 1.46 1.43 1rpqA1 LYS 59 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 1rpqA1 LYS 59 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1rpqA1 LYS 59 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1rpqA1 LYS 59 HE3 -0.01 0.10 -0.03 -0.04 2.99 3.01 1rpqA1 PHE 60 H -0.07 0.19 0.14 -0.55 8.34 8.05 1rpqA1 PHE 60 HA 0.02 0.12 0.40 -0.75 4.62 4.40 1rpqA1 PHE 60 HB2 0.01 -0.05 0.16 -0.04 3.15 3.24 1rpqA1 PHE 60 HB3 -0.00 0.06 0.07 -0.04 3.06 3.15 1rpqA1 PHE 60 HD2 -0.01 0.06 0.09 -0.04 7.28 7.38 1rpqA1 PHE 60 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.31 1rpqA1 PHE 60 HZ 0.02 0.00 -0.03 -0.04 7.32 7.26 1rpqA1 GLU 61 H 0.17 0.03 -0.18 -0.55 8.60 8.07 1rpqA1 GLU 61 HA 0.12 0.07 0.27 -0.75 4.29 4.00 1rpqA1 GLU 61 HB2 0.09 -0.06 0.01 -0.04 2.09 2.09 1rpqA1 GLU 61 HB3 0.09 0.08 0.00 -0.04 1.99 2.12 1rpqA1 GLU 61 HG2 0.06 0.03 0.03 -0.04 2.34 2.42 1rpqA1 GLU 61 HG3 0.07 0.05 0.04 -0.04 2.34 2.46 1rpqA1 ASP 62 H 0.10 0.22 -0.53 -0.55 8.40 7.64 1rpqA1 ASP 62 HA 0.21 0.06 0.35 -0.75 4.63 4.50 1rpqA1 ASP 62 HB2 0.03 0.12 0.02 -0.04 2.71 2.84 1rpqA1 ASP 62 HB3 0.02 -0.01 0.02 -0.04 2.70 2.70 1rpqA1 SER 63 H 0.15 0.55 -0.29 -0.55 8.46 8.32 1rpqA1 SER 63 HA 0.15 0.09 0.37 -0.75 4.49 4.34 1rpqA1 SER 63 HB2 0.13 -0.01 0.08 -0.04 3.95 4.10 1rpqA1 SER 63 HB3 0.10 -0.05 0.29 -0.04 3.93 4.24 1rpqA1 GLY 64 H 0.22 0.51 0.40 -0.55 8.43 9.01 1rpqA1 GLY 64 HA2 0.22 -0.07 0.35 -0.51 4.01 4.00 1rpqA1 GLY 64 HA3 0.28 0.27 1.04 -0.51 4.01 5.09 1rpqA1 GLU 65 H 0.17 0.08 0.24 -0.55 8.60 8.54 1rpqA1 GLU 65 HA -0.09 0.21 0.75 -0.75 4.29 4.41 1rpqA1 GLU 65 HB2 0.27 -0.00 0.08 -0.04 2.09 2.39 1rpqA1 GLU 65 HB3 0.09 -0.11 0.19 -0.04 1.99 2.12 1rpqA1 GLU 65 HG2 -0.06 0.07 -0.23 -0.04 2.34 2.09 1rpqA1 GLU 65 HG3 -0.44 -0.01 -0.01 -0.04 2.34 1.84 1rpqA1 TYR 66 H 0.06 0.50 0.42 -0.55 8.29 8.72 1rpqA1 TYR 66 HA 0.16 0.38 1.08 -0.75 4.56 5.43 1rpqA1 TYR 66 HB2 0.01 0.05 0.11 -0.04 3.06 3.20 1rpqA1 TYR 66 HB3 0.15 -0.05 -0.04 -0.04 2.98 2.99 1rpqA1 TYR 66 HD2 -0.07 0.02 -0.22 -0.04 7.15 6.84 1rpqA1 TYR 66 HE2 -0.29 0.07 -0.15 -0.04 6.85 6.43 1rpqA1 LYS 67 H 0.40 0.40 0.32 -0.55 8.42 8.99 1rpqA1 LYS 67 HA 0.19 0.20 0.74 -0.75 4.32 4.69 1rpqA1 LYS 67 HB2 0.31 -0.07 0.01 -0.04 1.87 2.08 1rpqA1 LYS 67 HB3 0.16 0.04 -0.03 -0.04 1.79 1.92 1rpqA1 LYS 67 HG2 0.04 0.18 -0.20 -0.04 1.46 1.45 1rpqA1 LYS 67 HG3 0.07 -0.12 -0.45 -0.04 1.46 0.92 1rpqA1 LYS 67 HD2 -0.02 -0.06 -0.10 -0.04 1.69 1.46 1rpqA1 LYS 67 HD3 -0.03 0.05 -0.07 -0.04 1.68 1.59 1rpqA1 LYS 67 HE2 -0.01 0.07 -0.04 -0.04 2.99 2.97 1rpqA1 LYS 67 HE3 -0.00 -0.08 -0.09 -0.04 2.99 2.78 1rpqA1 CYS 68 H -0.00 0.18 0.19 -0.55 8.50 8.32 1rpqA1 CYS 68 HA -0.48 0.57 1.14 -0.75 4.58 5.05 1rpqA1 CYS 68 HB2 -1.33 0.07 -0.02 -0.04 2.97 1.65 1rpqA1 CYS 68 HB3 -1.62 -0.03 -0.19 -0.04 2.97 1.09 1rpqA1 GLN 69 H -0.32 0.48 0.33 -0.55 8.47 8.42 1rpqA1 GLN 69 HA -0.02 0.15 0.93 -0.75 4.36 4.66 1rpqA1 GLN 69 HB2 0.24 -0.04 -0.14 -0.04 2.15 2.17 1rpqA1 GLN 69 HB3 0.06 -0.08 0.12 -0.04 2.02 2.08 1rpqA1 GLN 69 HG2 0.02 0.18 -0.08 -0.04 2.40 2.48 1rpqA1 GLN 69 HG3 0.04 0.13 -0.10 -0.04 2.39 2.43 1rpqA1 GLN 69 HE21 0.06 -0.08 -0.03 -0.04 6.97 6.87 1rpqA1 GLN 69 HE22 0.02 0.06 -0.03 -0.04 7.69 7.70 1rpqA1 HIS 70 H 0.04 0.18 0.07 -0.55 8.41 8.16 1rpqA1 HIS 70 HA -0.10 0.34 0.88 -0.75 4.63 5.00 1rpqA1 HIS 70 HB2 -0.10 0.01 0.02 -0.04 3.26 3.16 1rpqA1 HIS 70 HB3 -0.06 -0.03 0.12 -0.04 3.20 3.19 1rpqA1 HIS 70 HD2 -0.03 0.04 0.02 -0.04 6.97 6.96 1rpqA1 HIS 70 HE1 -0.04 -0.12 0.03 -0.04 7.75 7.58 1rpqA1 GLN 71 H -0.72 0.21 0.11 -0.55 8.47 7.53 1rpqA1 GLN 71 HA -0.13 0.19 0.78 -0.75 4.36 4.45 1rpqA1 GLN 71 HB2 -0.28 0.04 0.13 -0.04 2.15 1.99 1rpqA1 GLN 71 HB3 -0.12 0.01 0.23 -0.04 2.02 2.10 1rpqA1 GLN 71 HG2 -0.17 0.03 -0.02 -0.04 2.40 2.20 1rpqA1 GLN 71 HG3 -0.40 -0.03 -0.02 -0.04 2.39 1.90 1rpqA1 GLN 71 HE21 -0.07 0.01 0.01 -0.04 6.97 6.89 1rpqA1 GLN 71 HE22 -0.09 -0.01 -0.01 -0.04 7.69 7.54 1rpqA1 GLN 72 H 0.03 0.08 -0.61 -0.55 8.47 7.42 1rpqA1 GLN 72 HA 0.01 0.18 0.72 -0.75 4.36 4.51 1rpqA1 GLN 72 HB2 0.04 0.05 0.00 -0.04 2.15 2.20 1rpqA1 GLN 72 HB3 0.02 0.11 0.15 -0.04 2.02 2.25 1rpqA1 GLN 72 HG2 0.06 0.03 -0.09 -0.04 2.40 2.36 1rpqA1 GLN 72 HG3 0.16 -0.20 -0.12 -0.04 2.39 2.20 1rpqA1 GLN 72 HE21 -0.01 0.02 -0.12 -0.04 6.97 6.82 1rpqA1 GLN 72 HE22 0.04 -0.04 -0.08 -0.04 7.69 7.57 1rpqA1 VAL 73 H -0.01 0.10 -0.51 -0.55 8.24 7.27 1rpqA1 VAL 73 HA -0.01 -0.01 0.29 -0.75 4.13 3.65 1rpqA1 VAL 73 HB -0.00 0.09 0.15 -0.04 2.12 2.32 1rpqA1 VAL 73 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1rpqA1 VAL 73 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.76 1rpqA1 ASN 74 H -0.00 0.33 0.38 -0.55 8.53 8.69 1rpqA1 ASN 74 HA -0.01 -0.06 0.42 -0.75 4.76 4.35 1rpqA1 ASN 74 HB2 -0.00 0.11 0.16 -0.04 2.88 3.11 1rpqA1 ASN 74 HB3 -0.00 0.11 0.09 -0.04 2.79 2.95 1rpqA1 ASN 74 HD21 -0.00 -0.06 0.06 -0.04 7.03 6.98 1rpqA1 ASN 74 HD22 -0.00 0.09 0.09 -0.04 7.74 7.88 1rpqA1 GLU 75 H -0.01 0.02 0.17 -0.55 8.60 8.23 1rpqA1 GLU 75 HA 0.02 0.11 0.72 -0.75 4.29 4.38 1rpqA1 GLU 75 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.05 1rpqA1 GLU 75 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 1rpqA1 GLU 75 HG2 0.02 0.02 -0.05 -0.04 2.34 2.29 1rpqA1 GLU 75 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.25 1rpqA1 SER 76 H 0.01 0.29 0.25 -0.55 8.46 8.46 1rpqA1 SER 76 HA -0.00 0.23 0.55 -0.75 4.49 4.52 1rpqA1 SER 76 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 1rpqA1 SER 76 HB3 -0.03 -0.02 -0.02 -0.04 3.93 3.81 1rpqA1 GLU 77 H 0.01 0.15 0.21 -0.55 8.60 8.43 1rpqA1 GLU 77 HA 0.02 0.08 0.55 -0.75 4.29 4.18 1rpqA1 GLU 77 HB2 0.02 -0.04 0.18 -0.04 2.09 2.22 1rpqA1 GLU 77 HB3 0.03 0.07 0.12 -0.04 1.99 2.17 1rpqA1 GLU 77 HG2 0.02 0.03 0.11 -0.04 2.34 2.46 1rpqA1 GLU 77 HG3 0.03 -0.02 0.08 -0.04 2.34 2.38 1rpqA1 PRO 78 HA -0.07 0.21 0.54 -0.51 4.44 4.62 1rpqA1 PRO 78 HB2 -0.14 -0.03 0.02 -0.04 2.28 2.09 1rpqA1 PRO 78 HB3 -0.28 -0.04 0.05 -0.04 2.02 1.71 1rpqA1 PRO 78 HG2 0.07 -0.00 0.07 -0.04 2.03 2.13 1rpqA1 PRO 78 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 1rpqA1 PRO 78 HD2 0.05 0.06 0.22 -0.04 3.68 3.97 1rpqA1 PRO 78 HD3 0.02 0.15 0.26 -0.04 3.65 4.05 1rpqA1 VAL 79 H -0.14 0.39 0.36 -0.55 8.24 8.31 1rpqA1 VAL 79 HA -0.03 0.12 0.84 -0.75 4.13 4.31 1rpqA1 VAL 79 HB 0.06 -0.01 0.14 -0.04 2.12 2.27 1rpqA1 VAL 79 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1rpqA1 VAL 79 HG23 0.04 0.04 -0.12 -0.04 0.95 0.87 1rpqA1 TYR 80 H 0.16 0.16 0.13 -0.55 8.29 8.18 1rpqA1 TYR 80 HA 0.16 0.32 1.01 -0.75 4.56 5.30 1rpqA1 TYR 80 HB2 0.09 -0.02 0.09 -0.04 3.06 3.18 1rpqA1 TYR 80 HB3 0.10 0.01 -0.05 -0.04 2.98 3.01 1rpqA1 TYR 80 HD2 0.09 0.01 -0.11 -0.04 7.15 7.10 1rpqA1 TYR 80 HE2 0.06 0.02 -0.06 -0.04 6.85 6.83 1rpqA1 LEU 81 H 0.25 0.69 0.36 -0.55 8.37 9.13 1rpqA1 LEU 81 HA 0.12 0.28 1.00 -0.75 4.35 5.00 1rpqA1 LEU 81 HB2 -0.05 -0.03 -0.09 -0.04 1.64 1.43 1rpqA1 LEU 81 HB3 0.13 0.09 0.11 -0.04 1.64 1.93 1rpqA1 LEU 81 HG 0.06 -0.10 -0.46 -0.04 1.64 1.10 1rpqA1 LEU 81 HD13 0.01 0.07 -0.11 -0.04 0.93 0.86 1rpqA1 LEU 81 HD23 -0.16 0.04 -0.18 -0.04 0.89 0.55 1rpqA1 GLU 82 H 0.17 0.80 0.34 -0.55 8.60 9.38 1rpqA1 GLU 82 HA 0.07 0.11 1.10 -0.75 4.29 4.81 1rpqA1 GLU 82 HB2 0.14 -0.01 -0.15 -0.04 2.09 2.02 1rpqA1 GLU 82 HB3 0.32 -0.04 0.06 -0.04 1.99 2.29 1rpqA1 GLU 82 HG2 -0.65 0.02 -0.17 -0.04 2.34 1.51 1rpqA1 GLU 82 HG3 -0.10 0.01 0.05 -0.04 2.34 2.26 1rpqA1 VAL 83 H -0.00 0.18 0.14 -0.55 8.24 8.01 1rpqA1 VAL 83 HA 0.14 0.30 0.85 -0.75 4.13 4.67 1rpqA1 VAL 83 HB 0.02 -0.06 0.03 -0.04 2.12 2.06 1rpqA1 VAL 83 HG13 -0.19 -0.01 -0.59 -0.04 0.97 0.14 1rpqA1 VAL 83 HG23 0.02 0.05 -0.33 -0.04 0.95 0.66 1rpqA1 PHE 84 H 0.41 0.77 0.32 -0.55 8.34 9.28 1rpqA1 PHE 84 HA 0.26 0.21 0.85 -0.75 4.62 5.19 1rpqA1 PHE 84 HB2 0.02 0.00 -0.11 -0.04 3.15 3.02 1rpqA1 PHE 84 HB3 0.14 -0.11 0.02 -0.04 3.06 3.06 1rpqA1 PHE 84 HD2 0.04 0.07 -0.05 -0.04 7.28 7.29 1rpqA1 PHE 84 HE2 0.04 0.03 -0.05 -0.04 7.38 7.37 1rpqA1 PHE 84 HZ 0.05 0.02 -0.06 -0.04 7.32 7.29 1rpqA1 SER 85 H 0.35 0.18 0.02 -0.55 8.46 8.47 1rpqA1 SER 85 HA 0.24 0.08 0.64 -0.75 4.49 4.69 1rpqA1 SER 85 HB2 0.22 0.04 -0.09 -0.04 3.95 4.08 1rpqA1 SER 85 HB3 0.26 0.00 0.16 -0.04 3.93 4.31 1rpqA1 ASP 86 H 0.20 0.19 -0.01 -0.55 8.40 8.23 1rpqA1 ASP 86 HA -0.34 0.20 0.74 -0.75 4.63 4.46 1rpqA1 ASP 86 HB2 0.16 -0.09 -0.13 -0.04 2.71 2.60 1rpqA1 ASP 86 HB3 0.16 0.10 -0.05 -0.04 2.70 2.88 1rpqA1 TRP 87 H 0.05 0.16 0.15 -0.55 7.97 7.78 1rpqA1 TRP 87 HA -0.29 0.11 0.66 -0.75 4.62 4.34 1rpqA1 TRP 87 HB2 -0.34 -0.00 0.12 -0.04 3.23 2.98 1rpqA1 TRP 87 HB3 -0.42 0.02 -0.07 -0.04 3.23 2.71 1rpqA1 TRP 87 HD1 -0.34 0.00 0.06 -0.04 7.22 6.90 1rpqA1 TRP 87 HE1 -0.12 0.02 -0.00 -0.04 10.20 10.06 1rpqA1 TRP 87 HE3 0.08 -0.04 -0.01 -0.04 7.59 7.58 1rpqA1 TRP 87 HZ2 0.05 0.01 -0.02 -0.04 7.44 7.44 1rpqA1 TRP 87 HZ3 0.89 -0.02 -0.08 -0.04 7.13 7.89 1rpqA1 TRP 87 HH2 0.24 0.01 -0.04 -0.04 7.19 7.35 1rpqA1 LEU 88 H 0.24 0.18 0.03 -0.55 8.37 8.28 1rpqA1 LEU 88 HA 0.26 0.40 0.82 -0.75 4.35 5.08 1rpqA1 LEU 88 HB2 0.15 -0.04 -0.31 -0.04 1.64 1.40 1rpqA1 LEU 88 HB3 0.11 0.04 -0.32 -0.04 1.64 1.42 1rpqA1 LEU 88 HG 0.26 -0.17 -0.52 -0.04 1.64 1.17 1rpqA1 LEU 88 HD13 0.17 -0.01 -0.39 -0.04 0.93 0.66 1rpqA1 LEU 88 HD23 0.16 0.04 -0.31 -0.04 0.89 0.74 1rpqA1 LEU 89 H 0.05 0.79 0.08 -0.55 8.37 8.74 1rpqA1 LEU 89 HA -0.18 0.07 0.82 -0.75 4.35 4.32 1rpqA1 LEU 89 HB2 -0.59 -0.06 -0.32 -0.04 1.64 0.63 1rpqA1 LEU 89 HB3 -0.75 0.04 -0.10 -0.04 1.64 0.78 1rpqA1 LEU 89 HG -0.46 0.06 -0.59 -0.04 1.64 0.61 1rpqA1 LEU 89 HD13 -1.02 -0.02 -0.11 -0.04 0.93 -0.26 1rpqA1 LEU 89 HD23 -0.66 -0.02 -0.47 -0.04 0.89 -0.30 1rpqA1 LEU 90 H -0.13 0.19 0.07 -0.55 8.37 7.95 1rpqA1 LEU 90 HA -0.07 0.09 0.62 -0.75 4.35 4.23 1rpqA1 LEU 90 HB2 0.04 -0.09 0.00 -0.04 1.64 1.55 1rpqA1 LEU 90 HB3 -0.01 0.09 0.07 -0.04 1.64 1.75 1rpqA1 LEU 90 HG 0.02 0.05 -0.44 -0.04 1.64 1.23 1rpqA1 LEU 90 HD13 0.14 -0.00 -0.22 -0.04 0.93 0.81 1rpqA1 LEU 90 HD23 0.16 -0.01 -0.29 -0.04 0.89 0.71 1rpqA1 GLN 91 H -0.24 0.69 0.45 -0.55 8.47 8.82 1rpqA1 GLN 91 HA -0.15 0.15 0.89 -0.75 4.36 4.49 1rpqA1 GLN 91 HB2 -1.13 -0.07 0.16 -0.04 2.15 1.07 1rpqA1 GLN 91 HB3 -0.90 0.01 0.01 -0.04 2.02 1.10 1rpqA1 GLN 91 HG2 -0.33 0.12 -0.16 -0.04 2.40 1.99 1rpqA1 GLN 91 HG3 -0.40 0.09 -0.17 -0.04 2.39 1.87 1rpqA1 GLN 91 HE21 -0.27 -0.09 0.01 -0.04 6.97 6.58 1rpqA1 GLN 91 HE22 -0.13 0.69 0.14 -0.04 7.69 8.34 1rpqA1 ALA 92 H 0.18 0.18 0.18 -0.55 8.40 8.40 1rpqA1 ALA 92 HA 0.24 0.38 1.08 -0.75 4.34 5.28 1rpqA1 ALA 92 HB3 0.09 0.02 -0.06 -0.04 1.41 1.42 1rpqA1 SER 93 H 0.36 0.54 0.32 -0.55 8.46 9.14 1rpqA1 SER 93 HA -0.05 0.05 0.39 -0.75 4.49 4.12 1rpqA1 SER 93 HB2 0.12 0.07 0.10 -0.04 3.95 4.20 1rpqA1 SER 93 HB3 0.32 -0.03 0.17 -0.04 3.93 4.35 1rpqA1 ALA 94 H 0.12 0.14 -0.28 -0.55 8.40 7.83 1rpqA1 ALA 94 HA 0.08 0.10 0.45 -0.75 4.34 4.21 1rpqA1 ALA 94 HB3 0.04 0.07 -0.04 -0.04 1.41 1.44 1rpqA1 GLU 95 H 0.08 0.20 0.13 -0.55 8.60 8.47 1rpqA1 GLU 95 HA 0.06 0.18 0.88 -0.75 4.29 4.65 1rpqA1 GLU 95 HB2 0.09 -0.00 0.10 -0.04 2.09 2.24 1rpqA1 GLU 95 HB3 0.08 0.10 0.21 -0.04 1.99 2.34 1rpqA1 GLU 95 HG2 0.10 0.02 0.04 -0.04 2.34 2.46 1rpqA1 GLU 95 HG3 0.09 0.02 -0.04 -0.04 2.34 2.36 1rpqA1 VAL 96 H 0.06 0.14 -0.15 -0.55 8.24 7.74 1rpqA1 VAL 96 HA 0.05 0.27 0.81 -0.75 4.13 4.50 1rpqA1 VAL 96 HB 0.06 -0.03 0.16 -0.04 2.12 2.27 1rpqA1 VAL 96 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.92 1rpqA1 VAL 96 HG23 0.06 -0.02 -0.13 -0.04 0.95 0.82 1rpqA1 VAL 97 H 0.03 0.56 0.15 -0.55 8.24 8.43 1rpqA1 VAL 97 HA 0.01 0.18 0.89 -0.75 4.13 4.46 1rpqA1 VAL 97 HB -0.00 -0.06 -0.21 -0.04 2.12 1.81 1rpqA1 VAL 97 HG13 -0.03 0.04 -0.16 -0.04 0.97 0.79 1rpqA1 VAL 97 HG23 -0.00 -0.00 -0.25 -0.04 0.95 0.65 1rpqA1 MET 98 H 0.00 0.19 0.09 -0.55 8.47 8.20 1rpqA1 MET 98 HA 0.01 0.10 0.58 -0.75 4.52 4.45 1rpqA1 MET 98 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 1rpqA1 MET 98 HB3 0.00 0.00 0.02 -0.04 2.03 2.01 1rpqA1 MET 98 HG2 0.01 0.01 -0.07 -0.04 2.63 2.54 1rpqA1 MET 98 HG3 0.01 0.13 -0.06 -0.04 2.56 2.60 1rpqA1 MET 98 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 1rpqA1 GLU 99 H 0.01 0.58 0.15 -0.55 8.60 8.79 1rpqA1 GLU 99 HA -0.00 0.03 0.25 -0.75 4.29 3.81 1rpqA1 GLU 99 HB2 0.01 0.12 0.07 -0.04 2.09 2.25 1rpqA1 GLU 99 HB3 0.01 -0.18 0.23 -0.04 1.99 2.01 1rpqA1 GLU 99 HG2 0.00 0.03 -0.19 -0.04 2.34 2.14 1rpqA1 GLU 99 HG3 0.00 0.05 0.10 -0.04 2.34 2.45 1rpqA1 GLY 100 H -0.01 0.34 0.25 -0.55 8.43 8.46 1rpqA1 GLY 100 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.79 1rpqA1 GLY 100 HA3 -0.00 0.16 0.84 -0.51 4.01 4.49 1rpqA1 GLN 101 H -0.02 0.52 0.02 -0.55 8.47 8.45 1rpqA1 GLN 101 HA -0.02 0.20 0.91 -0.75 4.36 4.70 1rpqA1 GLN 101 HB2 -0.01 0.04 0.18 -0.04 2.15 2.32 1rpqA1 GLN 101 HB3 -0.01 -0.04 0.06 -0.04 2.02 2.00 1rpqA1 GLN 101 HG2 -0.01 0.52 0.17 -0.04 2.40 3.04 1rpqA1 GLN 101 HG3 -0.02 0.03 -0.07 -0.04 2.39 2.28 1rpqA1 GLN 101 HE21 0.01 0.00 0.04 -0.04 6.97 6.97 1rpqA1 GLN 101 HE22 0.00 0.03 0.03 -0.04 7.69 7.71 1rpqA1 PRO 102 HA -0.22 0.30 0.65 -0.51 4.44 4.65 1rpqA1 PRO 102 HB2 -0.71 -0.06 -0.10 -0.04 2.28 1.37 1rpqA1 PRO 102 HB3 -0.14 0.07 0.13 -0.04 2.02 2.04 1rpqA1 PRO 102 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 1rpqA1 PRO 102 HG3 0.10 0.01 0.08 -0.04 2.03 2.18 1rpqA1 PRO 102 HD2 -0.01 0.04 0.27 -0.04 3.68 3.94 1rpqA1 PRO 102 HD3 -0.02 0.18 0.24 -0.04 3.65 4.01 1rpqA1 LEU 103 H -0.45 0.57 0.21 -0.55 8.37 8.16 1rpqA1 LEU 103 HA -0.19 0.12 0.81 -0.75 4.35 4.34 1rpqA1 LEU 103 HB2 -0.12 0.05 -0.13 -0.04 1.64 1.41 1rpqA1 LEU 103 HB3 -0.17 -0.05 0.11 -0.04 1.64 1.48 1rpqA1 LEU 103 HG -0.16 -0.06 -0.29 -0.04 1.64 1.09 1rpqA1 LEU 103 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.84 1rpqA1 LEU 103 HD23 -0.13 -0.00 -0.12 -0.04 0.89 0.60 1rpqA1 PHE 104 H 0.06 0.13 0.17 -0.55 8.34 8.15 1rpqA1 PHE 104 HA 0.00 0.25 1.16 -0.75 4.62 5.28 1rpqA1 PHE 104 HB2 0.13 -0.06 0.11 -0.04 3.15 3.28 1rpqA1 PHE 104 HB3 0.18 0.05 -0.03 -0.04 3.06 3.22 1rpqA1 PHE 104 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.16 1rpqA1 PHE 104 HE2 -0.03 0.03 -0.11 -0.04 7.38 7.23 1rpqA1 PHE 104 HZ -0.02 0.03 -0.08 -0.04 7.32 7.20 1rpqA1 LEU 105 H 0.06 0.75 0.38 -0.55 8.37 9.01 1rpqA1 LEU 105 HA 0.06 0.42 1.15 -0.75 4.35 5.23 1rpqA1 LEU 105 HB2 -0.13 -0.05 0.07 -0.04 1.64 1.49 1rpqA1 LEU 105 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.61 1rpqA1 LEU 105 HG -0.17 -0.06 -0.30 -0.04 1.64 1.07 1rpqA1 LEU 105 HD13 -0.47 0.00 -0.11 -0.04 0.93 0.31 1rpqA1 LEU 105 HD23 -0.06 0.06 -0.06 -0.04 0.89 0.78 1rpqA1 ARG 106 H -0.15 0.63 0.30 -0.55 8.46 8.69 1rpqA1 ARG 106 HA 0.02 0.09 0.87 -0.75 4.34 4.57 1rpqA1 ARG 106 HB2 -0.29 0.04 -0.25 -0.04 1.90 1.36 1rpqA1 ARG 106 HB3 -0.99 0.00 0.05 -0.04 1.80 0.83 1rpqA1 ARG 106 HG2 -0.31 -0.05 -0.31 -0.04 1.67 0.96 1rpqA1 ARG 106 HG3 -0.15 0.02 -0.14 -0.04 1.67 1.35 1rpqA1 ARG 106 HD2 -0.16 0.01 -0.11 -0.04 3.22 2.93 1rpqA1 ARG 106 HD3 -1.21 -0.00 -0.08 -0.04 3.22 1.89 1rpqA1 CYS 107 H 0.15 0.24 0.00 -0.55 8.50 8.35 1rpqA1 CYS 107 HA -0.05 0.10 0.57 -0.75 4.58 4.44 1rpqA1 CYS 107 HB2 -0.52 0.01 -0.04 -0.04 2.97 2.38 1rpqA1 CYS 107 HB3 -0.11 0.01 0.10 -0.04 2.97 2.92 1rpqA1 HIS 108 H -0.04 0.52 -0.01 -0.55 8.41 8.33 1rpqA1 HIS 108 HA -0.04 0.02 0.37 -0.75 4.63 4.23 1rpqA1 HIS 108 HB2 -0.33 -0.03 -0.00 -0.04 3.26 2.86 1rpqA1 HIS 108 HB3 -0.26 0.10 0.09 -0.04 3.20 3.08 1rpqA1 HIS 108 HD2 -0.28 -0.05 -0.13 -0.04 6.97 6.46 1rpqA1 HIS 108 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.71 1rpqA1 GLY 109 H 0.11 0.15 0.12 -0.55 8.43 8.27 1rpqA1 GLY 109 HA2 0.16 0.21 0.76 -0.51 4.01 4.63 1rpqA1 GLY 109 HA3 0.09 0.14 0.22 -0.51 4.01 3.95 1rpqA1 TRP 110 H 0.19 0.67 0.28 -0.55 7.97 8.57 1rpqA1 TRP 110 HA -1.38 -0.03 0.34 -0.75 4.62 2.80 1rpqA1 TRP 110 HB2 -0.52 0.17 0.31 -0.04 3.23 3.15 1rpqA1 TRP 110 HB3 -0.12 -0.06 0.10 -0.04 3.23 3.10 1rpqA1 TRP 110 HD1 -0.70 -0.03 -0.11 -0.04 7.22 6.35 1rpqA1 TRP 110 HE1 -0.52 -0.00 -0.04 -0.04 10.20 9.60 1rpqA1 TRP 110 HE3 -2.27 0.00 0.03 -0.04 7.59 5.32 1rpqA1 TRP 110 HZ2 -0.31 0.00 0.00 -0.04 7.44 7.09 1rpqA1 TRP 110 HZ3 -0.23 -0.10 0.12 -0.04 7.13 6.87 1rpqA1 TRP 110 HH2 -0.22 0.02 0.08 -0.04 7.19 7.04 1rpqA1 ARG 111 H -1.67 0.14 0.15 -0.55 8.46 6.53 1rpqA1 ARG 111 HA -0.88 0.05 0.33 -0.75 4.34 3.08 1rpqA1 ARG 111 HB2 -2.41 0.02 -0.23 -0.04 1.90 -0.76 1rpqA1 ARG 111 HB3 -1.21 0.02 0.19 -0.04 1.80 0.76 1rpqA1 ARG 111 HG2 -1.19 0.05 0.07 -0.04 1.67 0.56 1rpqA1 ARG 111 HG3 -2.66 -0.04 0.01 -0.04 1.67 -1.06 1rpqA1 ARG 111 HD2 -0.81 -0.01 -0.02 -0.04 3.22 2.34 1rpqA1 ARG 111 HD3 -0.95 -0.00 -0.00 -0.04 3.22 2.23 1rpqA1 ASN 112 H -0.29 0.28 -0.49 -0.55 8.53 7.48 1rpqA1 ASN 112 HA 0.07 0.02 0.28 -0.75 4.76 4.37 1rpqA1 ASN 112 HB2 -0.09 0.10 -0.35 -0.04 2.88 2.50 1rpqA1 ASN 112 HB3 0.01 -0.04 0.11 -0.04 2.79 2.83 1rpqA1 ASN 112 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1rpqA1 ASN 112 HD22 -0.06 0.01 -0.15 -0.04 7.74 7.51 1rpqA1 TRP 113 H -0.09 0.45 -0.67 -0.55 7.97 7.11 1rpqA1 TRP 113 HA -0.12 -0.04 0.38 -0.75 4.62 4.09 1rpqA1 TRP 113 HB2 0.07 0.09 -0.04 -0.04 3.23 3.31 1rpqA1 TRP 113 HB3 -0.23 -0.08 0.02 -0.04 3.23 2.89 1rpqA1 TRP 113 HD1 0.01 0.01 0.00 -0.04 7.22 7.20 1rpqA1 TRP 113 HE1 0.20 -0.02 0.01 -0.04 10.20 10.35 1rpqA1 TRP 113 HE3 0.78 -0.01 -0.09 -0.04 7.59 8.22 1rpqA1 TRP 113 HZ2 0.20 -0.01 -0.01 -0.04 7.44 7.58 1rpqA1 TRP 113 HZ3 0.51 -0.02 -0.06 -0.04 7.13 7.52 1rpqA1 TRP 113 HH2 0.22 -0.01 -0.03 -0.04 7.19 7.33 1rpqA1 ASP 114 H -0.18 0.03 0.17 -0.55 8.40 7.87 1rpqA1 ASP 114 HA -0.20 0.10 0.49 -0.75 4.63 4.27 1rpqA1 ASP 114 HB2 -0.39 -0.08 0.16 -0.04 2.71 2.36 1rpqA1 ASP 114 HB3 -0.76 0.02 -0.03 -0.04 2.70 1.88 1rpqA1 VAL 115 H -0.30 0.16 0.21 -0.55 8.24 7.76 1rpqA1 VAL 115 HA -0.17 0.26 0.90 -0.75 4.13 4.37 1rpqA1 VAL 115 HB -0.09 -0.06 0.10 -0.04 2.12 2.03 1rpqA1 VAL 115 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.73 1rpqA1 VAL 115 HG23 0.02 0.06 -0.18 -0.04 0.95 0.81 1rpqA1 TYR 116 H -0.07 0.34 0.26 -0.55 8.29 8.27 1rpqA1 TYR 116 HA -0.24 0.36 1.08 -0.75 4.56 5.01 1rpqA1 TYR 116 HB2 -0.14 -0.01 0.08 -0.04 3.06 2.96 1rpqA1 TYR 116 HB3 -0.43 -0.02 0.19 -0.04 2.98 2.68 1rpqA1 TYR 116 HD2 -0.36 0.09 0.03 -0.04 7.15 6.88 1rpqA1 TYR 116 HE2 -0.16 -0.02 -0.01 -0.04 6.85 6.62 1rpqA1 LYS 117 H -0.09 0.36 0.34 -0.55 8.42 8.47 1rpqA1 LYS 117 HA -0.12 0.05 0.42 -0.75 4.32 3.92 1rpqA1 LYS 117 HB2 0.10 0.07 0.13 -0.04 1.87 2.13 1rpqA1 LYS 117 HB3 0.23 -0.01 0.12 -0.04 1.79 2.09 1rpqA1 LYS 117 HG2 0.16 -0.11 -0.24 -0.04 1.46 1.23 1rpqA1 LYS 117 HG3 0.15 0.02 -0.11 -0.04 1.46 1.48 1rpqA1 LYS 117 HD2 0.34 0.01 -0.00 -0.04 1.69 2.00 1rpqA1 LYS 117 HD3 0.49 -0.00 0.06 -0.04 1.68 2.18 1rpqA1 LYS 117 HE2 0.26 -0.00 -0.01 -0.04 2.99 3.20 1rpqA1 LYS 117 HE3 0.36 -0.02 -0.01 -0.04 2.99 3.28 1rpqA1 VAL 118 H -0.09 0.26 -0.12 -0.55 8.24 7.74 1rpqA1 VAL 118 HA -0.02 0.34 0.81 -0.75 4.13 4.50 1rpqA1 VAL 118 HB 0.17 -0.05 0.02 -0.04 2.12 2.22 1rpqA1 VAL 118 HG13 -0.15 -0.01 -0.14 -0.04 0.97 0.64 1rpqA1 VAL 118 HG23 -0.02 -0.03 -0.22 -0.04 0.95 0.63 1rpqA1 ILE 119 H -0.03 0.57 0.41 -0.55 8.25 8.65 1rpqA1 ILE 119 HA -0.02 0.38 1.14 -0.75 4.18 4.93 1rpqA1 ILE 119 HB -0.06 -0.08 0.11 -0.04 1.89 1.82 1rpqA1 ILE 119 HG12 0.20 0.01 -0.10 -0.04 1.49 1.56 1rpqA1 ILE 119 HG13 0.13 0.10 -0.37 -0.04 1.21 1.02 1rpqA1 ILE 119 HG23 -0.62 0.01 -0.16 -0.04 0.93 0.11 1rpqA1 ILE 119 HD13 0.12 -0.02 -0.08 -0.04 0.88 0.86 1rpqA1 TYR 120 H 0.10 0.45 0.30 -0.55 8.29 8.59 1rpqA1 TYR 120 HA 0.03 0.19 1.08 -0.75 4.56 5.10 1rpqA1 TYR 120 HB2 0.03 -0.10 0.17 -0.04 3.06 3.13 1rpqA1 TYR 120 HB3 0.11 0.07 -0.02 -0.04 2.98 3.09 1rpqA1 TYR 120 HD2 0.17 0.04 -0.14 -0.04 7.15 7.18 1rpqA1 TYR 120 HE2 0.18 0.03 -0.23 -0.04 6.85 6.78 1rpqA1 TYR 121 H 0.06 0.91 0.44 -0.55 8.29 9.15 1rpqA1 TYR 121 HA -0.10 0.26 1.03 -0.75 4.56 5.00 1rpqA1 TYR 121 HB2 -1.27 -0.05 -0.11 -0.04 3.06 1.59 1rpqA1 TYR 121 HB3 -0.30 -0.07 -0.33 -0.04 2.98 2.25 1rpqA1 TYR 121 HD2 -0.32 0.08 -0.37 -0.04 7.15 6.51 1rpqA1 TYR 121 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.67 1rpqA1 LYS 122 H -0.00 0.71 0.23 -0.55 8.42 8.80 1rpqA1 LYS 122 HA -0.33 0.22 0.82 -0.75 4.32 4.27 1rpqA1 LYS 122 HB2 -0.42 -0.02 -0.13 -0.04 1.87 1.26 1rpqA1 LYS 122 HB3 -0.18 0.00 0.09 -0.04 1.79 1.66 1rpqA1 LYS 122 HG2 -0.36 -0.03 -0.23 -0.04 1.46 0.79 1rpqA1 LYS 122 HG3 -1.47 -0.01 -0.21 -0.04 1.46 -0.26 1rpqA1 LYS 122 HD2 -0.23 0.22 -0.21 -0.04 1.69 1.44 1rpqA1 LYS 122 HD3 -0.18 -0.09 -0.10 -0.04 1.68 1.27 1rpqA1 LYS 122 HE2 -0.09 -0.10 -0.06 -0.04 2.99 2.70 1rpqA1 LYS 122 HE3 -0.10 0.01 -0.05 -0.04 2.99 2.81 1rpqA1 ASP 123 H -0.04 0.78 0.28 -0.55 8.40 8.86 1rpqA1 ASP 123 HA 0.03 0.00 0.41 -0.75 4.63 4.31 1rpqA1 ASP 123 HB2 -0.03 0.19 0.01 -0.04 2.71 2.84 1rpqA1 ASP 123 HB3 -0.00 -0.00 0.26 -0.04 2.70 2.91 1rpqA1 GLY 124 H 0.18 0.08 -0.34 -0.55 8.43 7.80 1rpqA1 GLY 124 HA2 0.20 -0.02 0.21 -0.51 4.01 3.90 1rpqA1 GLY 124 HA3 0.09 0.16 0.55 -0.51 4.01 4.31 1rpqA1 GLU 125 H 0.06 0.52 -0.45 -0.55 8.60 8.19 1rpqA1 GLU 125 HA 0.10 0.16 0.91 -0.75 4.29 4.71 1rpqA1 GLU 125 HB2 0.00 0.13 0.08 -0.04 2.09 2.27 1rpqA1 GLU 125 HB3 0.01 0.05 -0.09 -0.04 1.99 1.91 1rpqA1 GLU 125 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 1rpqA1 GLU 125 HG3 0.03 0.06 -0.12 -0.04 2.34 2.26 1rpqA1 ALA 126 H 0.04 0.16 0.11 -0.55 8.40 8.16 1rpqA1 ALA 126 HA -0.47 0.06 0.43 -0.75 4.34 3.61 1rpqA1 ALA 126 HB3 -0.19 0.01 0.03 -0.04 1.41 1.21 1rpqA1 LEU 127 H -0.13 0.76 0.53 -0.55 8.37 8.98 1rpqA1 LEU 127 HA -0.05 0.11 0.70 -0.75 4.35 4.36 1rpqA1 LEU 127 HB2 0.04 0.04 0.12 -0.04 1.64 1.80 1rpqA1 LEU 127 HB3 0.00 -0.05 -0.05 -0.04 1.64 1.50 1rpqA1 LEU 127 HG -0.01 0.06 -0.03 -0.04 1.64 1.61 1rpqA1 LEU 127 HD13 0.14 -0.01 -0.14 -0.04 0.93 0.88 1rpqA1 LEU 127 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.79 1rpqA1 LYS 128 H -0.07 0.22 0.27 -0.55 8.42 8.29 1rpqA1 LYS 128 HA -0.25 0.18 0.72 -0.75 4.32 4.22 1rpqA1 LYS 128 HB2 -0.21 -0.08 -0.02 -0.04 1.87 1.52 1rpqA1 LYS 128 HB3 -1.11 0.08 -0.04 -0.04 1.79 0.67 1rpqA1 LYS 128 HG2 -0.44 0.01 0.07 -0.04 1.46 1.07 1rpqA1 LYS 128 HG3 -0.19 0.22 -0.23 -0.04 1.46 1.22 1rpqA1 LYS 128 HD2 -0.04 -0.06 -0.11 -0.04 1.69 1.45 1rpqA1 LYS 128 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 1rpqA1 LYS 128 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.96 1rpqA1 LYS 128 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 1rpqA1 TYR 129 H -0.37 0.25 0.20 -0.55 8.29 7.81 1rpqA1 TYR 129 HA -0.08 0.37 0.97 -0.75 4.56 5.07 1rpqA1 TYR 129 HB2 -0.12 0.01 -0.07 -0.04 3.06 2.84 1rpqA1 TYR 129 HB3 -0.18 -0.04 0.04 -0.04 2.98 2.77 1rpqA1 TYR 129 HD2 -0.03 -0.00 -0.25 -0.04 7.15 6.83 1rpqA1 TYR 129 HE2 0.10 -0.03 -0.11 -0.04 6.85 6.76 1rpqA1 TRP 130 H -0.48 0.62 0.23 -0.55 7.97 7.78 1rpqA1 TRP 130 HA -0.02 0.06 0.66 -0.75 4.62 4.56 1rpqA1 TRP 130 HB2 0.02 -0.02 -0.03 -0.04 3.23 3.15 1rpqA1 TRP 130 HB3 0.02 0.32 -0.02 -0.04 3.23 3.51 1rpqA1 TRP 130 HD1 0.11 -0.11 0.14 -0.04 7.22 7.31 1rpqA1 TRP 130 HE1 0.23 -0.04 0.04 -0.04 10.20 10.39 1rpqA1 TRP 130 HE3 0.24 -0.01 -0.26 -0.04 7.59 7.52 1rpqA1 TRP 130 HZ2 0.06 -0.03 0.01 -0.04 7.44 7.44 1rpqA1 TRP 130 HZ3 -0.26 -0.07 -0.24 -0.04 7.13 6.52 1rpqA1 TRP 130 HH2 -0.16 -0.08 -0.01 -0.04 7.19 6.90 1rpqA1 TYR 131 H 0.31 0.14 0.15 -0.55 8.29 8.35 1rpqA1 TYR 131 HA -0.08 0.03 0.79 -0.75 4.56 4.54 1rpqA1 TYR 131 HB2 0.17 0.04 0.13 -0.04 3.06 3.35 1rpqA1 TYR 131 HB3 0.12 -0.01 0.19 -0.04 2.98 3.24 1rpqA1 TYR 131 HD2 0.10 0.00 0.04 -0.04 7.15 7.25 1rpqA1 TYR 131 HE2 -0.06 0.02 -0.00 -0.04 6.85 6.76 1rpqA1 GLU 132 H 0.17 0.06 0.12 -0.55 8.60 8.41 1rpqA1 GLU 132 HA -0.02 0.11 0.68 -0.75 4.29 4.30 1rpqA1 GLU 132 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 1rpqA1 GLU 132 HB3 -0.02 0.09 0.08 -0.04 1.99 2.10 1rpqA1 GLU 132 HG2 0.21 -0.11 0.05 -0.04 2.34 2.45 1rpqA1 GLU 132 HG3 0.09 0.03 0.05 -0.04 2.34 2.47 1rpqA1 ASN 133 H -0.15 0.18 0.24 -0.55 8.53 8.26 1rpqA1 ASN 133 HA 0.00 -0.01 0.31 -0.75 4.76 4.32 1rpqA1 ASN 133 HB2 -0.13 0.19 0.26 -0.04 2.88 3.16 1rpqA1 ASN 133 HB3 -0.08 -0.05 0.09 -0.04 2.79 2.71 1rpqA1 ASN 133 HD21 0.01 0.39 0.01 -0.04 7.03 7.39 1rpqA1 ASN 133 HD22 -0.03 -0.07 0.05 -0.04 7.74 7.64 1rpqA1 HIS 134 H 0.05 0.23 0.17 -0.55 8.41 8.32 1rpqA1 HIS 134 HA -0.32 0.06 0.67 -0.75 4.63 4.29 1rpqA1 HIS 134 HB2 -0.71 0.13 -0.31 -0.04 3.26 2.34 1rpqA1 HIS 134 HB3 -1.77 -0.02 -0.03 -0.04 3.20 1.33 1rpqA1 HIS 134 HD2 -0.34 -0.09 0.19 -0.04 6.97 6.67 1rpqA1 HIS 134 HE1 -0.16 -0.03 0.03 -0.04 7.75 7.54 1rpqA1 ASN 135 H -0.29 0.11 0.13 -0.55 8.53 7.93 1rpqA1 ASN 135 HA -0.09 0.05 0.74 -0.75 4.76 4.71 1rpqA1 ASN 135 HB2 -0.17 -0.04 0.04 -0.04 2.88 2.67 1rpqA1 ASN 135 HB3 -0.05 0.14 0.02 -0.04 2.79 2.86 1rpqA1 ASN 135 HD21 -0.01 0.03 -0.09 -0.04 7.03 6.92 1rpqA1 ASN 135 HD22 -0.04 -0.09 -0.01 -0.04 7.74 7.56 1rpqA1 ILE 136 H -0.28 0.62 0.33 -0.55 8.25 8.37 1rpqA1 ILE 136 HA -0.14 0.15 0.86 -0.75 4.18 4.29 1rpqA1 ILE 136 HB -0.74 0.02 -0.05 -0.04 1.89 1.09 1rpqA1 ILE 136 HG12 -0.09 -0.01 -0.23 -0.04 1.49 1.12 1rpqA1 ILE 136 HG13 0.05 0.02 -0.00 -0.04 1.21 1.24 1rpqA1 ILE 136 HG23 -0.44 0.00 0.00 -0.04 0.93 0.46 1rpqA1 ILE 136 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.66 1rpqA1 SER 137 H -0.02 0.22 0.10 -0.55 8.46 8.21 1rpqA1 SER 137 HA -0.05 0.24 1.14 -0.75 4.49 5.06 1rpqA1 SER 137 HB2 0.21 0.00 -0.17 -0.04 3.95 3.95 1rpqA1 SER 137 HB3 0.06 -0.00 0.08 -0.04 3.93 4.02 1rpqA1 ILE 138 H -0.23 0.77 0.24 -0.55 8.25 8.48 1rpqA1 ILE 138 HA -0.07 0.10 0.71 -0.75 4.18 4.17 1rpqA1 ILE 138 HB -0.16 0.00 0.21 -0.04 1.89 1.90 1rpqA1 ILE 138 HG12 -0.02 0.02 -0.10 -0.04 1.49 1.35 1rpqA1 ILE 138 HG13 -0.09 -0.04 -0.17 -0.04 1.21 0.87 1rpqA1 ILE 138 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.60 1rpqA1 ILE 138 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.75 1rpqA1 THR 139 H -0.06 0.24 0.07 -0.55 8.28 7.98 1rpqA1 THR 139 HA -0.11 0.03 0.31 -0.75 4.39 3.87 1rpqA1 THR 139 HB -0.01 0.04 -0.01 -0.04 4.32 4.30 1rpqA1 THR 139 HG23 0.01 0.02 0.02 -0.04 1.22 1.24 1rpqA1 ASN 140 H -0.04 0.08 -0.21 -0.55 8.53 7.81 1rpqA1 ASN 140 HA -0.04 0.30 0.68 -0.75 4.76 4.95 1rpqA1 ASN 140 HB2 -0.01 -0.00 -0.09 -0.04 2.88 2.74 1rpqA1 ASN 140 HB3 -0.01 -0.07 0.10 -0.04 2.79 2.76 1rpqA1 ASN 140 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1rpqA1 ASN 140 HD22 -0.00 -0.04 -0.02 -0.04 7.74 7.63 1rpqA1 ALA 141 H -0.05 0.61 -0.13 -0.55 8.40 8.28 1rpqA1 ALA 141 HA -0.03 -0.03 0.33 -0.75 4.34 3.86 1rpqA1 ALA 141 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 1rpqA1 THR 142 H 0.01 0.16 0.20 -0.55 8.28 8.10 1rpqA1 THR 142 HA 0.01 0.21 0.88 -0.75 4.39 4.73 1rpqA1 THR 142 HB 0.02 -0.07 0.08 -0.04 4.32 4.30 1rpqA1 THR 142 HG23 0.01 -0.09 0.08 -0.04 1.22 1.17 1rpqA1 VAL 143 H 0.01 0.19 0.14 -0.55 8.24 8.03 1rpqA1 VAL 143 HA 0.03 0.29 0.44 -0.75 4.13 4.14 1rpqA1 VAL 143 HB 0.02 0.01 0.10 -0.04 2.12 2.20 1rpqA1 VAL 143 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.93 1rpqA1 VAL 143 HG23 0.02 0.06 0.07 -0.04 0.95 1.06 1rpqA1 GLU 144 H 0.02 0.01 -0.26 -0.55 8.60 7.82 1rpqA1 GLU 144 HA 0.02 0.10 0.39 -0.75 4.29 4.05 1rpqA1 GLU 144 HB2 0.02 -0.03 -0.00 -0.04 2.09 2.03 1rpqA1 GLU 144 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 1rpqA1 GLU 144 HG2 0.01 0.05 0.03 -0.04 2.34 2.38 1rpqA1 GLU 144 HG3 0.01 -0.11 0.05 -0.04 2.34 2.26 1rpqA1 ASP 145 H 0.04 0.19 -0.42 -0.55 8.40 7.66 1rpqA1 ASP 145 HA 0.10 0.07 0.37 -0.75 4.63 4.42 1rpqA1 ASP 145 HB2 0.05 0.18 0.13 -0.04 2.71 3.03 1rpqA1 ASP 145 HB3 0.11 -0.01 0.07 -0.04 2.70 2.82 1rpqA1 SER 146 H 0.06 0.28 -0.69 -0.55 8.46 7.56 1rpqA1 SER 146 HA 0.14 0.12 0.53 -0.75 4.49 4.53 1rpqA1 SER 146 HB2 0.05 0.06 0.13 -0.04 3.95 4.15 1rpqA1 SER 146 HB3 0.06 -0.05 0.26 -0.04 3.93 4.16 1rpqA1 GLY 147 H 0.12 0.51 0.40 -0.55 8.43 8.91 1rpqA1 GLY 147 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 1rpqA1 GLY 147 HA3 -0.06 0.22 0.85 -0.51 4.01 4.51 1rpqA1 THR 148 H -0.01 0.12 0.20 -0.55 8.28 8.04 1rpqA1 THR 148 HA 0.16 0.28 1.02 -0.75 4.39 5.09 1rpqA1 THR 148 HB 0.09 0.02 -0.07 -0.04 4.32 4.33 1rpqA1 THR 148 HG23 0.04 0.00 0.04 -0.04 1.22 1.26 1rpqA1 TYR 149 H 0.38 0.65 0.38 -0.55 8.29 9.16 1rpqA1 TYR 149 HA 0.15 0.28 1.08 -0.75 4.56 5.31 1rpqA1 TYR 149 HB2 0.12 0.00 0.09 -0.04 3.06 3.23 1rpqA1 TYR 149 HB3 0.14 -0.02 0.10 -0.04 2.98 3.16 1rpqA1 TYR 149 HD2 0.09 0.05 -0.06 -0.04 7.15 7.19 1rpqA1 TYR 149 HE2 0.04 0.06 -0.11 -0.04 6.85 6.80 1rpqA1 TYR 150 H 0.20 0.61 0.39 -0.55 8.29 8.95 1rpqA1 TYR 150 HA 0.12 0.09 0.37 -0.75 4.56 4.38 1rpqA1 TYR 150 HB2 0.05 0.16 0.01 -0.04 3.06 3.23 1rpqA1 TYR 150 HB3 0.07 0.05 -0.12 -0.04 2.98 2.94 1rpqA1 TYR 150 HD2 0.00 0.03 -0.25 -0.04 7.15 6.90 1rpqA1 TYR 150 HE2 -0.32 -0.06 -0.15 -0.04 6.85 6.28 1rpqA1 CYS 151 H 0.22 0.22 0.21 -0.55 8.50 8.60 1rpqA1 CYS 151 HA 0.08 0.28 1.03 -0.75 4.58 5.22 1rpqA1 CYS 151 HB2 -0.37 0.14 0.10 -0.04 2.97 2.80 1rpqA1 CYS 151 HB3 -0.35 -0.06 -0.11 -0.04 2.97 2.41 1rpqA1 THR 152 H 0.10 0.56 0.45 -0.55 8.28 8.84 1rpqA1 THR 152 HA 0.15 0.21 1.02 -0.75 4.39 5.01 1rpqA1 THR 152 HB 0.15 0.06 0.15 -0.04 4.32 4.64 1rpqA1 THR 152 HG23 0.20 -0.04 -0.12 -0.04 1.22 1.22 1rpqA1 GLY 153 H 0.10 0.52 0.40 -0.55 8.43 8.90 1rpqA1 GLY 153 HA2 0.05 0.42 0.49 -0.51 4.01 4.46 1rpqA1 GLY 153 HA3 0.04 -0.05 0.25 -0.51 4.01 3.74 1rpqA1 LYS 154 H 0.03 0.44 0.24 -0.55 8.42 8.58 1rpqA1 LYS 154 HA -0.00 0.41 1.26 -0.75 4.32 5.23 1rpqA1 LYS 154 HB2 0.07 0.03 -0.01 -0.04 1.87 1.92 1rpqA1 LYS 154 HB3 0.04 -0.14 -0.16 -0.04 1.79 1.50 1rpqA1 LYS 154 HG2 -0.06 0.03 -0.70 -0.04 1.46 0.70 1rpqA1 LYS 154 HG3 -0.01 -0.00 -0.33 -0.04 1.46 1.07 1rpqA1 LYS 154 HD2 0.02 -0.01 -0.16 -0.04 1.69 1.49 1rpqA1 LYS 154 HD3 0.07 -0.02 -0.16 -0.04 1.68 1.53 1rpqA1 LYS 154 HE2 0.04 -0.11 -0.16 -0.04 2.99 2.72 1rpqA1 LYS 154 HE3 0.00 0.22 -0.17 -0.04 2.99 3.00 1rpqA1 VAL 155 H 0.13 0.41 0.16 -0.55 8.24 8.38 1rpqA1 VAL 155 HA -0.09 0.30 0.99 -0.75 4.13 4.58 1rpqA1 VAL 155 HB 0.17 -0.03 0.06 -0.04 2.12 2.28 1rpqA1 VAL 155 HG13 0.34 0.01 -0.15 -0.04 0.97 1.13 1rpqA1 VAL 155 HG23 0.19 0.06 -0.24 -0.04 0.95 0.92 1rpqA1 TRP 156 H -0.37 0.22 0.17 -0.55 7.97 7.45 1rpqA1 TRP 156 HA -0.06 0.04 0.34 -0.75 4.62 4.18 1rpqA1 TRP 156 HB2 -0.11 0.21 -0.05 -0.04 3.23 3.23 1rpqA1 TRP 156 HB3 -0.09 0.01 0.23 -0.04 3.23 3.34 1rpqA1 TRP 156 HD1 0.27 0.02 -0.16 -0.04 7.22 7.31 1rpqA1 TRP 156 HE1 -2.73 0.02 -0.04 -0.04 10.20 7.42 1rpqA1 TRP 156 HE3 -0.12 0.01 0.05 -0.04 7.59 7.49 1rpqA1 TRP 156 HZ2 -1.28 0.02 0.01 -0.04 7.44 6.15 1rpqA1 TRP 156 HZ3 -0.13 0.00 0.02 -0.04 7.13 6.98 1rpqA1 TRP 156 HH2 -0.25 0.01 0.02 -0.04 7.19 6.93 1rpqA1 GLN 157 H 0.05 0.09 -0.38 -0.55 8.47 7.69 1rpqA1 GLN 157 HA 0.04 -0.01 0.18 -0.75 4.36 3.82 1rpqA1 GLN 157 HB2 0.05 0.31 0.26 -0.04 2.15 2.73 1rpqA1 GLN 157 HB3 0.02 -0.04 0.11 -0.04 2.02 2.08 1rpqA1 GLN 157 HG2 0.12 -0.16 -0.53 -0.04 2.40 1.79 1rpqA1 GLN 157 HG3 0.08 0.03 -0.13 -0.04 2.39 2.32 1rpqA1 GLN 157 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1rpqA1 GLN 157 HE22 0.04 0.01 -0.04 -0.04 7.69 7.67 1rpqA1 LEU 158 H -0.05 0.35 -0.62 -0.55 8.37 7.50 1rpqA1 LEU 158 HA -0.20 0.14 0.82 -0.75 4.35 4.36 1rpqA1 LEU 158 HB2 -0.51 0.07 0.02 -0.04 1.64 1.18 1rpqA1 LEU 158 HB3 -0.54 -0.00 0.07 -0.04 1.64 1.13 1rpqA1 LEU 158 HG -0.05 0.17 -0.11 -0.04 1.64 1.60 1rpqA1 LEU 158 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.81 1rpqA1 LEU 158 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.66 1rpqA1 ASP 159 H -0.33 0.13 0.16 -0.55 8.40 7.81 1rpqA1 ASP 159 HA -0.21 0.29 1.01 -0.75 4.63 4.96 1rpqA1 ASP 159 HB2 -0.15 -0.04 0.14 -0.04 2.71 2.62 1rpqA1 ASP 159 HB3 -0.08 0.02 -0.01 -0.04 2.70 2.59 1rpqA1 TYR 160 H -0.02 0.62 0.43 -0.55 8.29 8.77 1rpqA1 TYR 160 HA -0.02 0.15 0.89 -0.75 4.56 4.83 1rpqA1 TYR 160 HB2 0.01 -0.01 -0.03 -0.04 3.06 2.99 1rpqA1 TYR 160 HB3 0.10 -0.03 0.06 -0.04 2.98 3.06 1rpqA1 TYR 160 HD2 -0.19 -0.05 -0.00 -0.04 7.15 6.87 1rpqA1 TYR 160 HE2 -0.65 0.12 0.01 -0.04 6.85 6.29 1rpqA1 GLU 161 H 0.20 0.20 0.23 -0.55 8.60 8.69 1rpqA1 GLU 161 HA 0.16 0.22 1.10 -0.75 4.29 5.02 1rpqA1 GLU 161 HB2 0.07 -0.03 -0.03 -0.04 2.09 2.06 1rpqA1 GLU 161 HB3 0.06 -0.03 0.05 -0.04 1.99 2.03 1rpqA1 GLU 161 HG2 0.05 0.23 0.01 -0.04 2.34 2.59 1rpqA1 GLU 161 HG3 0.20 0.01 0.05 -0.04 2.34 2.56 1rpqA1 SER 162 H 0.19 0.51 0.31 -0.55 8.46 8.93 1rpqA1 SER 162 HA 0.10 0.18 0.94 -0.75 4.49 4.96 1rpqA1 SER 162 HB2 0.03 -0.06 -0.02 -0.04 3.95 3.87 1rpqA1 SER 162 HB3 0.09 -0.04 -0.17 -0.04 3.93 3.77 1rpqA1 GLU 163 H 0.04 0.09 0.21 -0.55 8.60 8.39 1rpqA1 GLU 163 HA 0.02 0.07 0.47 -0.75 4.29 4.09 1rpqA1 GLU 163 HB2 0.01 -0.07 0.15 -0.04 2.09 2.14 1rpqA1 GLU 163 HB3 0.09 0.14 0.09 -0.04 1.99 2.26 1rpqA1 GLU 163 HG2 0.10 -0.06 0.12 -0.04 2.34 2.46 1rpqA1 GLU 163 HG3 0.20 -0.02 0.06 -0.04 2.34 2.54 1rpqA1 PRO 164 HA 0.16 0.25 0.66 -0.51 4.44 5.00 1rpqA1 PRO 164 HB2 0.05 -0.03 -0.05 -0.04 2.28 2.22 1rpqA1 PRO 164 HB3 -0.06 0.00 0.03 -0.04 2.02 1.95 1rpqA1 PRO 164 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1rpqA1 PRO 164 HG3 -0.05 0.02 0.05 -0.04 2.03 2.01 1rpqA1 PRO 164 HD2 -0.00 0.03 0.25 -0.04 3.68 3.92 1rpqA1 PRO 164 HD3 -0.11 0.16 0.18 -0.04 3.65 3.84 1rpqA1 LEU 165 H 0.18 0.64 0.32 -0.55 8.37 8.96 1rpqA1 LEU 165 HA 0.10 0.10 0.83 -0.75 4.35 4.63 1rpqA1 LEU 165 HB2 0.06 0.07 -0.14 -0.04 1.64 1.59 1rpqA1 LEU 165 HB3 0.12 -0.03 0.05 -0.04 1.64 1.74 1rpqA1 LEU 165 HG 0.10 0.07 -0.38 -0.04 1.64 1.39 1rpqA1 LEU 165 HD13 0.09 -0.02 0.04 -0.04 0.93 0.99 1rpqA1 LEU 165 HD23 0.05 0.00 -0.15 -0.04 0.89 0.76 1rpqA1 ASN 166 H 0.10 0.16 0.14 -0.55 8.53 8.37 1rpqA1 ASN 166 HA 0.13 0.07 0.67 -0.75 4.76 4.88 1rpqA1 ASN 166 HB2 0.07 -0.01 0.16 -0.04 2.88 3.07 1rpqA1 ASN 166 HB3 0.07 0.04 -0.05 -0.04 2.79 2.81 1rpqA1 ASN 166 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.00 1rpqA1 ASN 166 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 1rpqA1 ILE 167 H 0.19 0.65 0.42 -0.55 8.25 8.95 1rpqA1 ILE 167 HA 0.09 0.25 1.02 -0.75 4.18 4.78 1rpqA1 ILE 167 HB 0.27 0.08 0.16 -0.04 1.89 2.36 1rpqA1 ILE 167 HG12 0.05 0.03 0.02 -0.04 1.49 1.56 1rpqA1 ILE 167 HG13 0.10 -0.02 -0.39 -0.04 1.21 0.86 1rpqA1 ILE 167 HG23 0.03 -0.03 -0.23 -0.04 0.93 0.66 1rpqA1 ILE 167 HD13 -0.20 -0.02 -0.08 -0.04 0.88 0.54 1rpqA1 THR 168 H 0.07 0.57 0.21 -0.55 8.28 8.58 1rpqA1 THR 168 HA 0.07 0.12 1.08 -0.75 4.39 4.91 1rpqA1 THR 168 HB 0.05 0.02 0.13 -0.04 4.32 4.48 1rpqA1 THR 168 HG23 0.04 -0.00 -0.13 -0.04 1.22 1.08 1rpqA1 VAL 169 H 0.05 0.22 0.09 -0.55 8.24 8.05 1rpqA1 VAL 169 HA 0.03 0.31 0.88 -0.75 4.13 4.59 1rpqA1 VAL 169 HB 0.04 -0.02 0.01 -0.04 2.12 2.10 1rpqA1 VAL 169 HG13 0.01 -0.01 -0.58 -0.04 0.97 0.35 1rpqA1 VAL 169 HG23 0.04 -0.01 -0.34 -0.04 0.95 0.60 1rpqA1 ILE 170 H 0.02 0.48 0.16 -0.55 8.25 8.37 1rpqA1 ILE 170 HA 0.02 0.12 0.71 -0.75 4.18 4.27 1rpqA1 ILE 170 HB 0.02 -0.10 0.15 -0.04 1.89 1.92 1rpqA1 ILE 170 HG12 0.02 0.12 -0.01 -0.04 1.49 1.58 1rpqA1 ILE 170 HG13 0.02 0.08 -0.18 -0.04 1.21 1.09 1rpqA1 ILE 170 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.84 1rpqA1 ILE 170 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 1rpqA1 LYS 171 H 0.01 0.12 0.07 -0.55 8.42 8.07 1rpqA1 LYS 171 HA 0.01 0.21 0.71 -0.75 4.32 4.49 1rpqA1 LYS 171 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 1rpqA1 LYS 171 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 1rpqA1 LYS 171 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 1rpqA1 LYS 171 HG3 0.01 0.04 0.07 -0.04 1.46 1.53 1rpqA1 LYS 171 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 1rpqA1 LYS 171 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1rpqA1 LYS 171 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1rpqA1 LYS 171 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95