============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 10 1.040 -2.725 34.414 9.118 -99.200 -91.000 TRP6 10 1.020 -3.950 35.525 10.804 -99.200 -91.000 PHE 12 1.000 -2.722 30.488 5.853 -99.200 -91.000 TRP 20 1.040 5.603 15.699 9.232 -99.200 -91.000 TRP6 20 1.020 6.720 16.336 11.228 -99.200 -91.000 PHE 51 1.000 -3.058 32.891 -9.111 -99.200 -91.000 HIS 97 0.900 21.269 29.817 -8.518 -99.200 -91.000 HIS 100 0.900 23.307 41.994 -4.867 -99.200 -91.000 PHE 111 1.000 17.637 36.360 -9.736 -99.200 -91.000 PHE 117 1.000 11.370 30.950 -10.297 -99.200 -91.000 HIS 131 0.900 -8.637 48.549 -9.682 -99.200 -91.000 TRP 134 1.040 -10.241 50.709 -3.416 -99.200 -91.000 TRP6 134 1.020 -8.809 51.950 -4.828 -99.200 -91.000 TYR 143 0.840 -3.471 51.468 2.751 -99.200 -91.000 TRP 144 1.040 -2.708 57.890 -2.222 -99.200 -91.000 TRP6 144 1.020 -0.873 58.856 -3.356 -99.200 -91.000 TYR 154 0.840 -13.774 64.260 -3.501 -99.200 -91.000 TYR 158 0.840 -5.754 60.711 -4.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apzA1 SER 2 HA 0.01 -0.08 0.16 -0.75 4.49 3.83 1apzA1 SER 2 HB2 0.01 -0.04 -0.04 -0.04 3.95 3.84 1apzA1 SER 2 HB3 0.01 -0.04 0.03 -0.04 3.93 3.89 1apzA1 PRO 3 HA 0.04 0.05 0.74 -0.51 4.44 4.75 1apzA1 PRO 3 HB2 0.05 0.02 0.08 -0.04 2.28 2.39 1apzA1 PRO 3 HB3 0.05 0.00 0.07 -0.04 2.02 2.10 1apzA1 PRO 3 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 1apzA1 PRO 3 HG3 0.02 -0.01 -0.00 -0.04 2.03 2.00 1apzA1 PRO 3 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 1apzA1 PRO 3 HD3 0.01 0.09 0.14 -0.04 3.65 3.86 1apzA1 LEU 4 H 0.05 0.14 0.21 -0.55 8.37 8.22 1apzA1 LEU 4 HA 0.08 0.21 0.66 -0.75 4.35 4.55 1apzA1 LEU 4 HB2 0.02 -0.01 0.05 -0.04 1.64 1.67 1apzA1 LEU 4 HB3 0.03 -0.08 0.05 -0.04 1.64 1.59 1apzA1 LEU 4 HG 0.02 0.13 -0.18 -0.04 1.64 1.57 1apzA1 LEU 4 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1apzA1 LEU 4 HD23 0.04 0.05 -0.31 -0.04 0.89 0.63 1apzA1 PRO 5 HA 0.05 0.04 0.33 -0.51 4.44 4.35 1apzA1 PRO 5 HB2 -0.01 0.00 0.07 -0.04 2.28 2.29 1apzA1 PRO 5 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 1apzA1 PRO 5 HG2 -0.30 0.01 -0.03 -0.04 2.03 1.67 1apzA1 PRO 5 HG3 -0.35 0.04 0.04 -0.04 2.03 1.72 1apzA1 PRO 5 HD2 -0.02 0.14 0.45 -0.04 3.68 4.21 1apzA1 PRO 5 HD3 -0.07 0.07 0.08 -0.04 3.65 3.69 1apzA1 LEU 6 H 0.10 0.19 0.17 -0.55 8.37 8.28 1apzA1 LEU 6 HA 0.22 0.17 0.75 -0.75 4.35 4.73 1apzA1 LEU 6 HB2 0.08 0.26 -0.10 -0.04 1.64 1.84 1apzA1 LEU 6 HB3 0.07 -0.09 -0.00 -0.04 1.64 1.57 1apzA1 LEU 6 HG 0.05 -0.09 -0.37 -0.04 1.64 1.19 1apzA1 LEU 6 HD13 0.04 -0.05 0.05 -0.04 0.93 0.93 1apzA1 LEU 6 HD23 0.03 0.01 -0.08 -0.04 0.89 0.80 1apzA1 VAL 7 H 0.13 0.32 0.16 -0.55 8.24 8.29 1apzA1 VAL 7 HA 0.10 0.14 0.82 -0.75 4.13 4.43 1apzA1 VAL 7 HB 0.14 0.00 0.05 -0.04 2.12 2.27 1apzA1 VAL 7 HG13 0.11 0.01 -0.11 -0.04 0.97 0.93 1apzA1 VAL 7 HG23 0.32 0.00 -0.25 -0.04 0.95 0.99 1apzA1 VAL 8 H 0.05 0.25 0.09 -0.55 8.24 8.07 1apzA1 VAL 8 HA 0.00 0.16 0.79 -0.75 4.13 4.34 1apzA1 VAL 8 HB -0.00 -0.03 0.05 -0.04 2.12 2.09 1apzA1 VAL 8 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.85 1apzA1 VAL 8 HG23 0.01 0.02 -0.27 -0.04 0.95 0.67 1apzA1 ASN 9 H 0.00 0.24 0.13 -0.55 8.53 8.35 1apzA1 ASN 9 HA 0.02 0.18 0.89 -0.75 4.76 5.09 1apzA1 ASN 9 HB2 0.14 -0.01 0.15 -0.04 2.88 3.12 1apzA1 ASN 9 HB3 0.09 -0.05 -0.12 -0.04 2.79 2.67 1apzA1 ASN 9 HD21 0.15 -0.15 -0.02 -0.04 7.03 6.98 1apzA1 ASN 9 HD22 0.19 0.43 -0.14 -0.04 7.74 8.17 1apzA1 THR 10 H 0.00 0.09 0.16 -0.55 8.28 7.98 1apzA1 THR 10 HA -0.34 0.09 0.66 -0.75 4.39 4.05 1apzA1 THR 10 HB -0.94 0.00 0.08 -0.04 4.32 3.43 1apzA1 THR 10 HG23 -0.18 0.01 0.03 -0.04 1.22 1.04 1apzA1 TRP 11 H -0.61 0.08 0.12 -0.55 7.97 7.02 1apzA1 TRP 11 HA -0.30 0.06 0.37 -0.75 4.62 4.00 1apzA1 TRP 11 HB2 -1.83 0.13 -0.03 -0.04 3.23 1.45 1apzA1 TRP 11 HB3 -0.80 0.02 0.06 -0.04 3.23 2.47 1apzA1 TRP 11 HD1 0.23 0.03 -0.19 -0.04 7.22 7.25 1apzA1 TRP 11 HE1 0.06 0.03 -0.05 -0.04 10.20 10.20 1apzA1 TRP 11 HE3 -0.14 0.02 0.07 -0.04 7.59 7.50 1apzA1 TRP 11 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 1apzA1 TRP 11 HZ3 -0.05 0.01 0.02 -0.04 7.13 7.08 1apzA1 TRP 11 HH2 -0.02 0.02 0.01 -0.04 7.19 7.16 1apzA1 PRO 12 HA -0.05 0.13 0.39 -0.51 4.44 4.39 1apzA1 PRO 12 HB2 -0.01 0.01 0.20 -0.04 2.28 2.44 1apzA1 PRO 12 HB3 -0.00 0.04 0.15 -0.04 2.02 2.17 1apzA1 PRO 12 HG2 0.02 0.07 0.09 -0.04 2.03 2.16 1apzA1 PRO 12 HG3 0.02 0.06 0.05 -0.04 2.03 2.11 1apzA1 PRO 12 HD2 -0.08 0.13 0.13 -0.04 3.68 3.82 1apzA1 PRO 12 HD3 0.20 0.08 0.21 -0.04 3.65 4.09 1apzA1 PHE 13 H -0.18 0.69 -0.35 -0.55 8.34 7.95 1apzA1 PHE 13 HA 0.06 0.09 0.55 -0.75 4.62 4.56 1apzA1 PHE 13 HB2 0.08 0.05 0.18 -0.04 3.15 3.41 1apzA1 PHE 13 HB3 0.06 -0.11 0.06 -0.04 3.06 3.03 1apzA1 PHE 13 HD2 0.10 -0.00 -0.07 -0.04 7.28 7.27 1apzA1 PHE 13 HE2 0.18 -0.01 -0.13 -0.04 7.38 7.38 1apzA1 PHE 13 HZ 0.01 0.06 -0.14 -0.04 7.32 7.20 1apzA1 LYS 14 H 0.12 0.39 0.14 -0.55 8.42 8.51 1apzA1 LYS 14 HA 0.06 0.11 0.42 -0.75 4.32 4.16 1apzA1 LYS 14 HB2 0.03 0.02 -0.08 -0.04 1.87 1.81 1apzA1 LYS 14 HB3 0.02 0.06 0.06 -0.04 1.79 1.89 1apzA1 LYS 14 HG2 0.07 -0.09 0.20 -0.04 1.46 1.60 1apzA1 LYS 14 HG3 0.03 0.04 0.06 -0.04 1.46 1.55 1apzA1 LYS 14 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1apzA1 LYS 14 HD3 0.05 0.07 -0.01 -0.04 1.68 1.74 1apzA1 LYS 14 HE2 0.05 0.01 0.12 -0.04 2.99 3.12 1apzA1 LYS 14 HE3 0.02 -0.02 0.05 -0.04 2.99 3.00 1apzA1 ASN 15 H 0.09 0.16 -0.01 -0.55 8.53 8.22 1apzA1 ASN 15 HA 0.05 0.08 0.34 -0.75 4.76 4.48 1apzA1 ASN 15 HB2 0.06 -0.02 0.05 -0.04 2.88 2.92 1apzA1 ASN 15 HB3 0.04 0.07 -0.03 -0.04 2.79 2.82 1apzA1 ASN 15 HD21 0.03 0.05 0.02 -0.04 7.03 7.09 1apzA1 ASN 15 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 1apzA1 ALA 16 H 0.12 0.13 -0.63 -0.55 8.40 7.47 1apzA1 ALA 16 HA 0.06 0.13 0.56 -0.75 4.34 4.34 1apzA1 ALA 16 HB3 0.10 0.04 0.02 -0.04 1.41 1.53 1apzA1 THR 17 H 0.11 0.39 0.02 -0.55 8.28 8.24 1apzA1 THR 17 HA 0.09 0.01 0.29 -0.75 4.39 4.03 1apzA1 THR 17 HB 0.03 0.05 0.11 -0.04 4.32 4.46 1apzA1 THR 17 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1apzA1 GLU 18 H 0.07 0.57 -0.15 -0.55 8.60 8.53 1apzA1 GLU 18 HA 0.15 0.04 0.57 -0.75 4.29 4.29 1apzA1 GLU 18 HB2 0.08 -0.01 0.01 -0.04 2.09 2.14 1apzA1 GLU 18 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 1apzA1 GLU 18 HG2 0.05 0.26 0.07 -0.04 2.34 2.68 1apzA1 GLU 18 HG3 0.06 0.07 -0.03 -0.04 2.34 2.40 1apzA1 ALA 19 H 0.09 0.34 -0.35 -0.55 8.40 7.94 1apzA1 ALA 19 HA 0.08 0.02 0.40 -0.75 4.34 4.08 1apzA1 ALA 19 HB3 0.06 0.05 0.11 -0.04 1.41 1.58 1apzA1 ALA 20 H 0.12 0.43 -0.41 -0.55 8.40 7.99 1apzA1 ALA 20 HA 0.08 0.06 0.56 -0.75 4.34 4.28 1apzA1 ALA 20 HB3 0.12 0.03 0.08 -0.04 1.41 1.60 1apzA1 TRP 21 H 0.30 0.38 -0.03 -0.55 7.97 8.07 1apzA1 TRP 21 HA 0.01 0.04 0.44 -0.75 4.62 4.36 1apzA1 TRP 21 HB2 0.02 0.07 0.12 -0.04 3.23 3.39 1apzA1 TRP 21 HB3 0.02 0.05 0.17 -0.04 3.23 3.42 1apzA1 TRP 21 HD1 0.01 0.00 -0.12 -0.04 7.22 7.08 1apzA1 TRP 21 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 1apzA1 TRP 21 HE3 0.01 -0.04 -0.10 -0.04 7.59 7.42 1apzA1 TRP 21 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.38 1apzA1 TRP 21 HZ3 0.01 0.03 -0.28 -0.04 7.13 6.85 1apzA1 TRP 21 HH2 0.00 0.12 -0.11 -0.04 7.19 7.16 1apzA1 ARG 22 H 0.21 0.73 -0.07 -0.55 8.46 8.78 1apzA1 ARG 22 HA 0.05 0.00 0.34 -0.75 4.34 3.99 1apzA1 ARG 22 HB2 0.07 0.13 0.05 -0.04 1.90 2.11 1apzA1 ARG 22 HB3 0.04 -0.03 -0.05 -0.04 1.80 1.72 1apzA1 ARG 22 HG2 0.11 -0.05 0.03 -0.04 1.67 1.71 1apzA1 ARG 22 HG3 0.13 0.19 0.05 -0.04 1.67 2.00 1apzA1 ARG 22 HD2 0.06 0.01 -0.02 -0.04 3.22 3.23 1apzA1 ARG 22 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.19 1apzA1 ALA 23 H 0.04 0.28 -0.62 -0.55 8.40 7.55 1apzA1 ALA 23 HA -0.01 0.03 0.39 -0.75 4.34 3.99 1apzA1 ALA 23 HB3 0.01 0.07 0.02 -0.04 1.41 1.48 1apzA1 LEU 24 H -0.11 0.39 -0.18 -0.55 8.37 7.93 1apzA1 LEU 24 HA -0.14 0.07 0.48 -0.75 4.35 4.00 1apzA1 LEU 24 HB2 -0.51 0.14 0.20 -0.04 1.64 1.43 1apzA1 LEU 24 HB3 -0.41 -0.03 0.01 -0.04 1.64 1.17 1apzA1 LEU 24 HG -0.06 0.06 0.01 -0.04 1.64 1.61 1apzA1 LEU 24 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1apzA1 LEU 24 HD23 -0.09 0.00 -0.05 -0.04 0.89 0.71 1apzA1 ALA 25 H -0.31 0.71 -0.00 -0.55 8.40 8.25 1apzA1 ALA 25 HA -0.29 0.00 0.36 -0.75 4.34 3.66 1apzA1 ALA 25 HB3 -0.13 0.03 0.08 -0.04 1.41 1.35 1apzA1 SER 26 H -0.08 0.47 -0.28 -0.55 8.46 8.02 1apzA1 SER 26 HA -0.05 0.06 0.48 -0.75 4.49 4.23 1apzA1 SER 26 HB2 -0.03 0.06 0.03 -0.04 3.95 3.96 1apzA1 SER 26 HB3 -0.03 -0.05 0.13 -0.04 3.93 3.94 1apzA1 GLY 27 H -0.11 0.52 -0.84 -0.55 8.43 7.46 1apzA1 GLY 27 HA2 -0.08 0.04 0.36 -0.51 4.01 3.82 1apzA1 GLY 27 HA3 -0.05 -0.04 0.44 -0.51 4.01 3.84 1apzA1 GLY 28 H -0.08 0.29 0.11 -0.55 8.43 8.21 1apzA1 GLY 28 HA2 -0.03 0.10 0.76 -0.51 4.01 4.33 1apzA1 GLY 28 HA3 -0.03 0.06 0.27 -0.51 4.01 3.80 1apzA1 SER 29 H -0.02 0.06 0.14 -0.55 8.46 8.09 1apzA1 SER 29 HA -0.02 0.24 0.59 -0.75 4.49 4.54 1apzA1 SER 29 HB2 -0.01 -0.06 0.20 -0.04 3.95 4.04 1apzA1 SER 29 HB3 -0.01 0.17 0.13 -0.04 3.93 4.18 1apzA1 ALA 30 H -0.01 0.21 0.19 -0.55 8.40 8.23 1apzA1 ALA 30 HA -0.00 0.17 0.47 -0.75 4.34 4.23 1apzA1 ALA 30 HB3 0.00 0.03 0.16 -0.04 1.41 1.56 1apzA1 LEU 31 H 0.00 0.09 -0.07 -0.55 8.37 7.84 1apzA1 LEU 31 HA 0.01 0.10 0.34 -0.75 4.35 4.04 1apzA1 LEU 31 HB2 0.00 -0.04 0.09 -0.04 1.64 1.65 1apzA1 LEU 31 HB3 0.01 0.09 -0.08 -0.04 1.64 1.62 1apzA1 LEU 31 HG 0.00 -0.07 0.06 -0.04 1.64 1.59 1apzA1 LEU 31 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 1apzA1 LEU 31 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 1apzA1 ASP 32 H 0.00 0.02 -0.38 -0.55 8.40 7.50 1apzA1 ASP 32 HA 0.02 0.06 0.38 -0.75 4.63 4.33 1apzA1 ASP 32 HB2 -0.01 0.16 0.12 -0.04 2.71 2.94 1apzA1 ASP 32 HB3 0.00 0.08 -0.00 -0.04 2.70 2.74 1apzA1 ALA 33 H 0.01 0.48 -0.31 -0.55 8.40 8.03 1apzA1 ALA 33 HA 0.03 0.04 0.46 -0.75 4.34 4.11 1apzA1 ALA 33 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1apzA1 VAL 34 H 0.03 0.51 -0.10 -0.55 8.24 8.13 1apzA1 VAL 34 HA 0.04 0.03 0.51 -0.75 4.13 3.96 1apzA1 VAL 34 HB 0.03 0.06 0.14 -0.04 2.12 2.30 1apzA1 VAL 34 HG13 0.03 -0.02 0.03 -0.04 0.97 0.97 1apzA1 VAL 34 HG23 0.03 0.05 0.04 -0.04 0.95 1.03 1apzA1 GLU 35 H 0.03 0.47 -0.23 -0.55 8.60 8.33 1apzA1 GLU 35 HA 0.04 0.02 0.53 -0.75 4.29 4.13 1apzA1 GLU 35 HB2 0.04 0.01 0.06 -0.04 2.09 2.16 1apzA1 GLU 35 HB3 0.04 0.14 0.15 -0.04 1.99 2.27 1apzA1 GLU 35 HG2 0.05 -0.02 -0.29 -0.04 2.34 2.05 1apzA1 GLU 35 HG3 0.06 -0.08 -0.14 -0.04 2.34 2.14 1apzA1 SER 36 H 0.04 0.55 -0.08 -0.55 8.46 8.42 1apzA1 SER 36 HA 0.04 0.00 0.32 -0.75 4.49 4.10 1apzA1 SER 36 HB2 0.04 0.09 0.04 -0.04 3.95 4.07 1apzA1 SER 36 HB3 0.04 -0.01 -0.03 -0.04 3.93 3.89 1apzA1 GLY 37 H 0.05 0.50 -0.21 -0.55 8.43 8.23 1apzA1 GLY 37 HA2 0.06 0.08 0.48 -0.51 4.01 4.12 1apzA1 GLY 37 HA3 0.07 0.09 0.27 -0.51 4.01 3.93 1apzA1 CYS 38 H 0.05 0.43 -0.14 -0.55 8.50 8.29 1apzA1 CYS 38 HA 0.03 0.03 0.40 -0.75 4.58 4.28 1apzA1 CYS 38 HB2 0.04 0.12 0.22 -0.04 2.97 3.31 1apzA1 CYS 38 HB3 0.03 -0.09 0.07 -0.04 2.97 2.93 1apzA1 ALA 39 H 0.04 0.67 -0.17 -0.55 8.40 8.39 1apzA1 ALA 39 HA 0.04 -0.08 0.38 -0.75 4.34 3.93 1apzA1 ALA 39 HB3 0.05 0.02 0.06 -0.04 1.41 1.49 1apzA1 MET 40 H 0.03 0.43 -0.51 -0.55 8.47 7.87 1apzA1 MET 40 HA 0.02 0.02 0.45 -0.75 4.52 4.27 1apzA1 MET 40 HB2 0.03 0.17 0.17 -0.04 2.15 2.49 1apzA1 MET 40 HB3 0.03 0.18 0.18 -0.04 2.03 2.38 1apzA1 MET 40 HG2 0.04 0.12 -0.19 -0.04 2.63 2.55 1apzA1 MET 40 HG3 0.01 -0.11 -0.25 -0.04 2.56 2.17 1apzA1 MET 40 HE3 0.03 0.00 -0.02 -0.04 2.10 2.07 1apzA1 CYS 41 H -0.03 0.46 -0.20 -0.55 8.50 8.19 1apzA1 CYS 41 HA -0.12 0.02 0.47 -0.75 4.58 4.19 1apzA1 CYS 41 HB2 -0.12 0.20 0.14 -0.04 2.97 3.15 1apzA1 CYS 41 HB3 -0.24 -0.04 0.00 -0.04 2.97 2.65 1apzA1 GLU 42 H 0.00 0.28 -0.54 -0.55 8.60 7.80 1apzA1 GLU 42 HA 0.02 0.04 0.47 -0.75 4.29 4.06 1apzA1 GLU 42 HB2 0.05 0.29 0.23 -0.04 2.09 2.61 1apzA1 GLU 42 HB3 0.09 -0.02 -0.03 -0.04 1.99 1.99 1apzA1 GLU 42 HG2 0.05 0.00 0.14 -0.04 2.34 2.50 1apzA1 GLU 42 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1apzA1 ARG 43 H 0.04 0.37 -0.09 -0.55 8.46 8.23 1apzA1 ARG 43 HA 0.15 0.03 0.40 -0.75 4.34 4.18 1apzA1 ARG 43 HB2 0.04 0.12 0.14 -0.04 1.90 2.15 1apzA1 ARG 43 HB3 0.06 -0.01 0.01 -0.04 1.80 1.81 1apzA1 ARG 43 HG2 0.05 -0.05 0.02 -0.04 1.67 1.66 1apzA1 ARG 43 HG3 0.05 0.12 0.10 -0.04 1.67 1.90 1apzA1 ARG 43 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 1apzA1 ARG 43 HD3 0.03 -0.01 0.00 -0.04 3.22 3.20 1apzA1 GLU 44 H -0.00 0.32 -0.18 -0.55 8.60 8.19 1apzA1 GLU 44 HA -0.01 0.12 0.47 -0.75 4.29 4.11 1apzA1 GLU 44 HB2 -0.06 -0.05 0.01 -0.04 2.09 1.95 1apzA1 GLU 44 HB3 -0.04 -0.04 -0.00 -0.04 1.99 1.86 1apzA1 GLU 44 HG2 0.00 0.01 -0.02 -0.04 2.34 2.30 1apzA1 GLU 44 HG3 0.01 0.06 -0.00 -0.04 2.34 2.36 1apzA1 GLN 45 H -0.05 0.14 -0.80 -0.55 8.47 7.22 1apzA1 GLN 45 HA -0.13 0.47 0.36 -0.75 4.36 4.30 1apzA1 GLN 45 HB2 -0.17 -0.01 -0.00 -0.04 2.15 1.93 1apzA1 GLN 45 HB3 -0.23 0.06 0.09 -0.04 2.02 1.89 1apzA1 GLN 45 HG2 -0.60 0.09 -0.07 -0.04 2.40 1.78 1apzA1 GLN 45 HG3 -0.18 0.05 -0.37 -0.04 2.39 1.85 1apzA1 GLN 45 HE21 -0.49 -0.17 -0.03 -0.04 6.97 6.24 1apzA1 GLN 45 HE22 -0.79 0.37 -0.08 -0.04 7.69 7.15 1apzA1 CYS 46 H -0.19 0.35 -0.06 -0.55 8.50 8.06 1apzA1 CYS 46 HA -0.15 0.03 0.41 -0.75 4.58 4.12 1apzA1 CYS 46 HB2 -0.62 0.00 0.11 -0.04 2.97 2.43 1apzA1 CYS 46 HB3 -1.24 0.01 -0.04 -0.04 2.97 1.66 1apzA1 ASP 47 H -0.03 0.19 0.26 -0.55 8.40 8.28 1apzA1 ASP 47 HA -0.03 0.03 0.37 -0.75 4.63 4.25 1apzA1 ASP 47 HB2 0.02 0.11 -0.17 -0.04 2.71 2.63 1apzA1 ASP 47 HB3 -0.11 0.03 0.20 -0.04 2.70 2.79 1apzA1 GLY 48 H -0.09 0.69 -0.50 -0.55 8.43 7.98 1apzA1 GLY 48 HA2 -0.12 0.14 0.21 -0.51 4.01 3.74 1apzA1 GLY 48 HA3 -0.08 -0.00 0.41 -0.51 4.01 3.82 1apzA1 SER 49 H -0.08 0.46 -0.51 -0.55 8.46 7.79 1apzA1 SER 49 HA -0.04 0.16 0.75 -0.75 4.49 4.60 1apzA1 SER 49 HB2 0.00 -0.07 0.09 -0.04 3.95 3.93 1apzA1 SER 49 HB3 -0.06 0.04 -0.05 -0.04 3.93 3.81 1apzA1 VAL 50 H -0.09 0.19 -0.19 -0.55 8.24 7.60 1apzA1 VAL 50 HA -0.02 0.11 0.80 -0.75 4.13 4.27 1apzA1 VAL 50 HB -0.15 -0.04 0.00 -0.04 2.12 1.90 1apzA1 VAL 50 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.75 1apzA1 VAL 50 HG23 -0.10 0.03 -0.18 -0.04 0.95 0.66 1apzA1 GLY 51 H -0.00 0.02 0.11 -0.55 8.43 8.01 1apzA1 GLY 51 HA2 0.08 -0.08 0.43 -0.51 4.01 3.93 1apzA1 GLY 51 HA3 0.03 0.24 0.57 -0.51 4.01 4.34 1apzA1 PHE 52 H 0.46 0.06 0.15 -0.55 8.34 8.46 1apzA1 PHE 52 HA -0.02 0.05 0.39 -0.75 4.62 4.28 1apzA1 PHE 52 HB2 -0.01 0.01 0.25 -0.04 3.15 3.36 1apzA1 PHE 52 HB3 -0.01 -0.07 0.13 -0.04 3.06 3.07 1apzA1 PHE 52 HD2 -0.01 -0.02 -0.05 -0.04 7.28 7.16 1apzA1 PHE 52 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.31 1apzA1 PHE 52 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 1apzA1 GLY 53 H 0.15 0.58 0.29 -0.55 8.43 8.91 1apzA1 GLY 53 HA2 -0.02 -0.15 0.39 -0.51 4.01 3.72 1apzA1 GLY 53 HA3 -0.32 -0.02 0.34 -0.51 4.01 3.50 1apzA1 GLY 54 H -0.06 0.25 -0.10 -0.55 8.43 7.97 1apzA1 GLY 54 HA2 -0.07 -0.03 0.46 -0.51 4.01 3.86 1apzA1 GLY 54 HA3 -0.10 0.23 0.24 -0.51 4.01 3.87 1apzA1 SER 55 H -0.05 0.13 0.12 -0.55 8.46 8.10 1apzA1 SER 55 HA -0.05 0.04 0.37 -0.75 4.49 4.09 1apzA1 SER 55 HB2 -0.04 0.06 -0.14 -0.04 3.95 3.79 1apzA1 SER 55 HB3 -0.04 -0.05 0.11 -0.04 3.93 3.91 1apzA1 PRO 56 HA -0.07 0.18 0.50 -0.51 4.44 4.54 1apzA1 PRO 56 HB2 -0.09 -0.03 -0.14 -0.04 2.28 1.99 1apzA1 PRO 56 HB3 -0.05 -0.03 -0.17 -0.04 2.02 1.73 1apzA1 PRO 56 HG2 -0.12 0.06 0.02 -0.04 2.03 1.95 1apzA1 PRO 56 HG3 -0.02 0.10 0.01 -0.04 2.03 2.08 1apzA1 PRO 56 HD2 -0.07 0.06 0.12 -0.04 3.68 3.75 1apzA1 PRO 56 HD3 -0.05 0.00 -0.19 -0.04 3.65 3.38 1apzA1 ASP 57 H -0.07 0.63 0.21 -0.55 8.40 8.63 1apzA1 ASP 57 HA -0.08 0.18 0.48 -0.75 4.63 4.45 1apzA1 ASP 57 HB2 -0.01 -0.10 0.19 -0.04 2.71 2.75 1apzA1 ASP 57 HB3 -0.04 0.09 0.12 -0.04 2.70 2.83 1apzA1 GLU 58 H 0.03 0.13 0.15 -0.55 8.60 8.35 1apzA1 GLU 58 HA -0.28 0.21 0.40 -0.75 4.29 3.86 1apzA1 GLU 58 HB2 0.26 -0.07 0.12 -0.04 2.09 2.35 1apzA1 GLU 58 HB3 0.43 0.06 0.06 -0.04 1.99 2.49 1apzA1 GLU 58 HG2 0.29 0.12 0.07 -0.04 2.34 2.78 1apzA1 GLU 58 HG3 0.27 -0.05 0.10 -0.04 2.34 2.63 1apzA1 LEU 59 H 0.04 -0.03 -0.27 -0.55 8.37 7.56 1apzA1 LEU 59 HA 0.11 0.25 0.60 -0.75 4.35 4.56 1apzA1 LEU 59 HB2 0.01 -0.11 0.02 -0.04 1.64 1.52 1apzA1 LEU 59 HB3 0.01 0.04 0.12 -0.04 1.64 1.77 1apzA1 LEU 59 HG 0.10 -0.06 -0.03 -0.04 1.64 1.62 1apzA1 LEU 59 HD13 0.05 0.00 -0.01 -0.04 0.93 0.93 1apzA1 LEU 59 HD23 0.12 0.04 -0.07 -0.04 0.89 0.93 1apzA1 GLY 60 H -0.17 0.52 -0.58 -0.55 8.43 7.65 1apzA1 GLY 60 HA2 -0.47 0.12 0.19 -0.51 4.01 3.34 1apzA1 GLY 60 HA3 -0.65 0.13 0.57 -0.51 4.01 3.55 1apzA1 GLU 61 H -0.10 -0.04 -0.31 -0.55 8.60 7.61 1apzA1 GLU 61 HA -0.05 0.12 0.58 -0.75 4.29 4.19 1apzA1 GLU 61 HB2 -0.04 0.06 -0.05 -0.04 2.09 2.03 1apzA1 GLU 61 HB3 -0.03 -0.06 -0.04 -0.04 1.99 1.82 1apzA1 GLU 61 HG2 -0.01 0.12 -0.28 -0.04 2.34 2.12 1apzA1 GLU 61 HG3 -0.01 -0.08 0.08 -0.04 2.34 2.29 1apzA1 THR 62 H -0.01 0.09 0.14 -0.55 8.28 7.95 1apzA1 THR 62 HA -0.02 0.33 0.93 -0.75 4.39 4.87 1apzA1 THR 62 HB 0.03 -0.17 0.13 -0.04 4.32 4.27 1apzA1 THR 62 HG23 0.01 0.06 -0.09 -0.04 1.22 1.15 1apzA1 THR 63 H -0.02 0.38 0.16 -0.55 8.28 8.25 1apzA1 THR 63 HA -0.00 0.26 0.85 -0.75 4.39 4.74 1apzA1 THR 63 HB -0.02 -0.12 -0.11 -0.04 4.32 4.03 1apzA1 THR 63 HG23 -0.01 -0.02 -0.29 -0.04 1.22 0.86 1apzA1 LEU 64 H -0.00 0.45 0.19 -0.55 8.37 8.47 1apzA1 LEU 64 HA -0.01 0.27 1.00 -0.75 4.35 4.86 1apzA1 LEU 64 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.61 1apzA1 LEU 64 HB3 0.01 0.02 -0.01 -0.04 1.64 1.61 1apzA1 LEU 64 HG 0.02 -0.01 -0.16 -0.04 1.64 1.45 1apzA1 LEU 64 HD13 0.05 -0.00 0.02 -0.04 0.93 0.96 1apzA1 LEU 64 HD23 0.02 0.04 -0.31 -0.04 0.89 0.60 1apzA1 ASP 65 H -0.01 0.31 0.25 -0.55 8.40 8.41 1apzA1 ASP 65 HA -0.02 0.24 0.87 -0.75 4.63 4.96 1apzA1 ASP 65 HB2 -0.01 0.04 0.07 -0.04 2.71 2.77 1apzA1 ASP 65 HB3 -0.02 0.05 0.14 -0.04 2.70 2.84 1apzA1 ALA 66 H -0.02 0.59 0.32 -0.55 8.40 8.75 1apzA1 ALA 66 HA 0.00 0.06 0.57 -0.75 4.34 4.22 1apzA1 ALA 66 HB3 -0.00 0.05 -0.23 -0.04 1.41 1.18 1apzA1 MET 67 H 0.01 0.24 0.25 -0.55 8.47 8.42 1apzA1 MET 67 HA -0.00 0.40 1.04 -0.75 4.52 5.20 1apzA1 MET 67 HB2 -0.01 0.06 0.09 -0.04 2.15 2.25 1apzA1 MET 67 HB3 -0.01 -0.05 -0.15 -0.04 2.03 1.78 1apzA1 MET 67 HG2 0.00 -0.05 -0.04 -0.04 2.63 2.50 1apzA1 MET 67 HG3 0.01 0.01 -0.46 -0.04 2.56 2.07 1apzA1 MET 67 HE3 0.00 -0.00 -0.20 -0.04 2.10 1.86 1apzA1 ILE 68 H 0.00 0.50 0.30 -0.55 8.25 8.50 1apzA1 ILE 68 HA 0.01 0.07 0.61 -0.75 4.18 4.12 1apzA1 ILE 68 HB 0.02 0.04 -0.21 -0.04 1.89 1.70 1apzA1 ILE 68 HG12 0.02 -0.04 -0.07 -0.04 1.49 1.35 1apzA1 ILE 68 HG13 0.02 0.02 0.10 -0.04 1.21 1.31 1apzA1 ILE 68 HG23 0.02 0.01 -0.10 -0.04 0.93 0.82 1apzA1 ILE 68 HD13 0.03 0.02 -0.05 -0.04 0.88 0.83 1apzA1 MET 69 H 0.01 0.19 0.12 -0.55 8.47 8.24 1apzA1 MET 69 HA 0.00 0.37 1.10 -0.75 4.52 5.24 1apzA1 MET 69 HB2 0.00 -0.03 -0.13 -0.04 2.15 1.95 1apzA1 MET 69 HB3 0.00 -0.04 0.02 -0.04 2.03 1.97 1apzA1 MET 69 HG2 -0.00 -0.01 -0.40 -0.04 2.63 2.18 1apzA1 MET 69 HG3 -0.00 0.13 -0.24 -0.04 2.56 2.40 1apzA1 MET 69 HE3 -0.00 0.00 -0.12 -0.04 2.10 1.94 1apzA1 ASP 70 H 0.00 0.83 0.24 -0.55 8.40 8.92 1apzA1 ASP 70 HA 0.00 -0.01 0.62 -0.75 4.63 4.49 1apzA1 ASP 70 HB2 -0.00 0.12 0.12 -0.04 2.71 2.91 1apzA1 ASP 70 HB3 -0.00 -0.14 0.30 -0.04 2.70 2.82 1apzA1 GLY 71 H 0.00 0.19 0.22 -0.55 8.43 8.29 1apzA1 GLY 71 HA2 -0.00 0.14 0.33 -0.51 4.01 3.97 1apzA1 GLY 71 HA3 0.00 0.06 0.31 -0.51 4.01 3.88 1apzA1 THR 72 H -0.00 -0.06 -0.19 -0.55 8.28 7.48 1apzA1 THR 72 HA -0.00 0.18 0.55 -0.75 4.39 4.37 1apzA1 THR 72 HB -0.01 -0.10 0.14 -0.04 4.32 4.31 1apzA1 THR 72 HG23 -0.01 0.03 -0.05 -0.04 1.22 1.15 1apzA1 THR 73 H -0.00 -0.04 -0.03 -0.55 8.28 7.66 1apzA1 THR 73 HA -0.00 0.19 0.50 -0.75 4.39 4.33 1apzA1 THR 73 HB -0.01 0.08 0.00 -0.04 4.32 4.36 1apzA1 THR 73 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.16 1apzA1 MET 74 H -0.00 0.20 -0.23 -0.55 8.47 7.89 1apzA1 MET 74 HA -0.00 0.10 0.26 -0.75 4.52 4.12 1apzA1 MET 74 HB2 -0.00 0.17 -0.28 -0.04 2.15 1.99 1apzA1 MET 74 HB3 -0.00 -0.06 0.23 -0.04 2.03 2.16 1apzA1 MET 74 HG2 -0.00 -0.06 -0.02 -0.04 2.63 2.50 1apzA1 MET 74 HG3 -0.00 0.13 -0.13 -0.04 2.56 2.51 1apzA1 MET 74 HE3 -0.00 0.02 -0.06 -0.04 2.10 2.01 1apzA1 ASP 75 H -0.00 -0.04 0.05 -0.55 8.40 7.86 1apzA1 ASP 75 HA -0.00 0.21 0.71 -0.75 4.63 4.79 1apzA1 ASP 75 HB2 -0.01 -0.19 0.08 -0.04 2.71 2.55 1apzA1 ASP 75 HB3 -0.01 0.13 -0.03 -0.04 2.70 2.75 1apzA1 VAL 76 H -0.00 0.29 0.21 -0.55 8.24 8.19 1apzA1 VAL 76 HA -0.00 0.23 1.17 -0.75 4.13 4.78 1apzA1 VAL 76 HB -0.00 -0.01 0.06 -0.04 2.12 2.13 1apzA1 VAL 76 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 1apzA1 VAL 76 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.70 1apzA1 GLY 77 H -0.00 0.46 0.32 -0.55 8.43 8.67 1apzA1 GLY 77 HA2 -0.01 0.22 0.84 -0.51 4.01 4.55 1apzA1 GLY 77 HA3 0.01 0.09 0.43 -0.51 4.01 4.03 1apzA1 ALA 78 H -0.04 0.51 0.28 -0.55 8.40 8.62 1apzA1 ALA 78 HA -0.02 0.22 1.08 -0.75 4.34 4.87 1apzA1 ALA 78 HB3 -0.03 -0.02 -0.05 -0.04 1.41 1.27 1apzA1 VAL 79 H -0.03 0.70 0.40 -0.55 8.24 8.76 1apzA1 VAL 79 HA -0.06 0.35 1.07 -0.75 4.13 4.74 1apzA1 VAL 79 HB -0.04 -0.03 -0.04 -0.04 2.12 1.98 1apzA1 VAL 79 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.70 1apzA1 VAL 79 HG23 -0.04 -0.03 -0.04 -0.04 0.95 0.81 1apzA1 GLY 80 H -0.04 0.52 0.27 -0.55 8.43 8.63 1apzA1 GLY 80 HA2 -0.03 0.12 0.86 -0.51 4.01 4.45 1apzA1 GLY 80 HA3 -0.03 0.04 0.30 -0.51 4.01 3.81 1apzA1 ASP 81 H -0.03 0.20 -0.05 -0.55 8.40 7.98 1apzA1 ASP 81 HA -0.02 0.06 0.21 -0.75 4.63 4.13 1apzA1 ASP 81 HB2 -0.03 0.05 -0.17 -0.04 2.71 2.52 1apzA1 ASP 81 HB3 -0.02 -0.10 0.06 -0.04 2.70 2.59 1apzA1 LEU 82 H -0.02 0.60 -0.03 -0.55 8.37 8.37 1apzA1 LEU 82 HA -0.01 0.11 0.53 -0.75 4.35 4.23 1apzA1 LEU 82 HB2 -0.03 0.01 -0.05 -0.04 1.64 1.53 1apzA1 LEU 82 HB3 -0.02 -0.04 0.10 -0.04 1.64 1.64 1apzA1 LEU 82 HG -0.02 -0.00 -0.34 -0.04 1.64 1.24 1apzA1 LEU 82 HD13 -0.03 -0.00 -0.22 -0.04 0.93 0.64 1apzA1 LEU 82 HD23 -0.07 0.00 -0.22 -0.04 0.89 0.56 1apzA1 ARG 83 H -0.00 0.26 0.11 -0.55 8.46 8.28 1apzA1 ARG 83 HA 0.00 0.18 0.90 -0.75 4.34 4.67 1apzA1 ARG 83 HB2 0.00 -0.03 0.01 -0.04 1.90 1.85 1apzA1 ARG 83 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 1apzA1 ARG 83 HG2 -0.00 0.03 -0.17 -0.04 1.67 1.48 1apzA1 ARG 83 HG3 -0.00 0.18 -0.22 -0.04 1.67 1.58 1apzA1 ARG 83 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 1apzA1 ARG 83 HD3 0.00 -0.11 -0.04 -0.04 3.22 3.03 1apzA1 ARG 84 H 0.01 0.17 0.17 -0.55 8.46 8.25 1apzA1 ARG 84 HA 0.00 0.12 0.37 -0.75 4.34 4.08 1apzA1 ARG 84 HB2 0.01 0.10 -0.18 -0.04 1.90 1.79 1apzA1 ARG 84 HB3 0.00 -0.08 0.09 -0.04 1.80 1.77 1apzA1 ARG 84 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.53 1apzA1 ARG 84 HG3 0.00 -0.07 -0.08 -0.04 1.67 1.48 1apzA1 ARG 84 HD2 0.00 0.00 -0.06 -0.04 3.22 3.13 1apzA1 ARG 84 HD3 0.00 0.03 -0.09 -0.04 3.22 3.12 1apzA1 ILE 85 H 0.00 0.17 -0.42 -0.55 8.25 7.46 1apzA1 ILE 85 HA 0.02 0.25 0.74 -0.75 4.18 4.43 1apzA1 ILE 85 HB -0.02 -0.06 -0.21 -0.04 1.89 1.55 1apzA1 ILE 85 HG12 0.01 0.12 -0.49 -0.04 1.49 1.09 1apzA1 ILE 85 HG13 -0.00 -0.03 -0.14 -0.04 1.21 0.99 1apzA1 ILE 85 HG23 -0.03 -0.02 -0.35 -0.04 0.93 0.48 1apzA1 ILE 85 HD13 0.07 0.05 -0.27 -0.04 0.88 0.70 1apzA1 LYS 86 H 0.02 0.24 0.03 -0.55 8.42 8.15 1apzA1 LYS 86 HA 0.03 0.14 0.61 -0.75 4.32 4.34 1apzA1 LYS 86 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.90 1apzA1 LYS 86 HB3 -0.03 0.01 -0.04 -0.04 1.79 1.70 1apzA1 LYS 86 HG2 -0.17 -0.02 -0.09 -0.04 1.46 1.14 1apzA1 LYS 86 HG3 -0.13 0.06 -0.08 -0.04 1.46 1.27 1apzA1 LYS 86 HD2 -0.28 0.02 -0.03 -0.04 1.69 1.36 1apzA1 LYS 86 HD3 -0.51 0.00 -0.03 -0.04 1.68 1.10 1apzA1 LYS 86 HE2 -1.26 -0.05 -0.04 -0.04 2.99 1.60 1apzA1 LYS 86 HE3 -0.41 0.09 -0.09 -0.04 2.99 2.54 1apzA1 ASN 87 H 0.11 0.16 -0.02 -0.55 8.53 8.23 1apzA1 ASN 87 HA 0.08 0.09 0.46 -0.75 4.76 4.64 1apzA1 ASN 87 HB2 0.18 0.08 0.11 -0.04 2.88 3.21 1apzA1 ASN 87 HB3 0.42 0.04 0.15 -0.04 2.79 3.36 1apzA1 ASN 87 HD21 0.10 0.08 -0.02 -0.04 7.03 7.14 1apzA1 ASN 87 HD22 0.09 0.03 0.04 -0.04 7.74 7.85 1apzA1 ALA 88 H 0.03 0.60 0.20 -0.55 8.40 8.69 1apzA1 ALA 88 HA -0.06 0.08 0.14 -0.75 4.34 3.75 1apzA1 ALA 88 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.33 1apzA1 ILE 89 H 0.02 0.16 -0.08 -0.55 8.25 7.79 1apzA1 ILE 89 HA 0.00 0.11 0.36 -0.75 4.18 3.90 1apzA1 ILE 89 HB 0.02 0.03 0.05 -0.04 1.89 1.96 1apzA1 ILE 89 HG12 0.04 0.02 -0.01 -0.04 1.49 1.49 1apzA1 ILE 89 HG13 0.03 -0.07 0.00 -0.04 1.21 1.13 1apzA1 ILE 89 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 1apzA1 ILE 89 HD13 0.02 -0.01 0.04 -0.04 0.88 0.89 1apzA1 GLY 90 H 0.05 0.05 -0.57 -0.55 8.43 7.41 1apzA1 GLY 90 HA2 0.15 0.06 0.32 -0.51 4.01 4.02 1apzA1 GLY 90 HA3 0.26 0.09 0.23 -0.51 4.01 4.07 1apzA1 VAL 91 H -0.24 0.42 -0.22 -0.55 8.24 7.64 1apzA1 VAL 91 HA -0.45 0.07 0.26 -0.75 4.13 3.26 1apzA1 VAL 91 HB -0.19 0.13 -0.02 -0.04 2.12 2.00 1apzA1 VAL 91 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.76 1apzA1 VAL 91 HG23 -0.84 0.08 -0.11 -0.04 0.95 0.05 1apzA1 ALA 92 H -0.04 0.27 -0.47 -0.55 8.40 7.61 1apzA1 ALA 92 HA -0.01 0.02 0.18 -0.75 4.34 3.78 1apzA1 ALA 92 HB3 -0.00 0.11 -0.12 -0.04 1.41 1.35 1apzA1 ARG 93 H 0.06 0.57 -0.17 -0.55 8.46 8.36 1apzA1 ARG 93 HA 0.04 -0.02 0.39 -0.75 4.34 4.01 1apzA1 ARG 93 HB2 0.10 0.19 0.12 -0.04 1.90 2.27 1apzA1 ARG 93 HB3 0.08 -0.02 -0.08 -0.04 1.80 1.75 1apzA1 ARG 93 HG2 0.05 0.02 -0.00 -0.04 1.67 1.69 1apzA1 ARG 93 HG3 0.06 -0.01 -0.02 -0.04 1.67 1.65 1apzA1 ARG 93 HD2 0.03 -0.02 0.00 -0.04 3.22 3.19 1apzA1 ARG 93 HD3 0.03 -0.03 -0.07 -0.04 3.22 3.11 1apzA1 LYS 94 H 0.15 0.33 -0.46 -0.55 8.42 7.89 1apzA1 LYS 94 HA 0.33 0.03 0.38 -0.75 4.32 4.31 1apzA1 LYS 94 HB2 0.30 0.19 0.04 -0.04 1.87 2.37 1apzA1 LYS 94 HB3 0.36 -0.02 -0.03 -0.04 1.79 2.06 1apzA1 LYS 94 HG2 0.33 0.17 -0.00 -0.04 1.46 1.93 1apzA1 LYS 94 HG3 0.53 -0.01 -0.05 -0.04 1.46 1.89 1apzA1 LYS 94 HD2 0.23 0.03 -0.01 -0.04 1.69 1.90 1apzA1 LYS 94 HD3 0.34 -0.06 -0.07 -0.04 1.68 1.85 1apzA1 LYS 94 HE2 0.20 0.07 -0.04 -0.04 2.99 3.18 1apzA1 LYS 94 HE3 0.15 0.01 -0.03 -0.04 2.99 3.08 1apzA1 VAL 95 H 0.11 0.34 -0.35 -0.55 8.24 7.79 1apzA1 VAL 95 HA 0.00 0.04 0.52 -0.75 4.13 3.94 1apzA1 VAL 95 HB -0.03 -0.01 0.13 -0.04 2.12 2.16 1apzA1 VAL 95 HG13 -0.13 0.03 -0.22 -0.04 0.97 0.61 1apzA1 VAL 95 HG23 -0.21 0.08 -0.06 -0.04 0.95 0.73 1apzA1 LEU 96 H 0.04 0.27 -0.13 -0.55 8.37 8.01 1apzA1 LEU 96 HA 0.00 0.23 0.35 -0.75 4.35 4.18 1apzA1 LEU 96 HB2 0.01 -0.05 -0.08 -0.04 1.64 1.48 1apzA1 LEU 96 HB3 0.02 0.07 0.19 -0.04 1.64 1.87 1apzA1 LEU 96 HG -0.00 -0.00 -0.20 -0.04 1.64 1.39 1apzA1 LEU 96 HD13 0.00 -0.04 -0.15 -0.04 0.93 0.71 1apzA1 LEU 96 HD23 -0.01 -0.01 -0.21 -0.04 0.89 0.62 1apzA1 GLU 97 H 0.01 0.67 0.03 -0.55 8.60 8.77 1apzA1 GLU 97 HA -0.11 0.02 0.31 -0.75 4.29 3.76 1apzA1 GLU 97 HB2 -0.11 0.05 0.06 -0.04 2.09 2.04 1apzA1 GLU 97 HB3 -0.44 -0.03 -0.01 -0.04 1.99 1.47 1apzA1 GLU 97 HG2 -0.07 -0.07 0.00 -0.04 2.34 2.16 1apzA1 GLU 97 HG3 -0.01 0.10 0.06 -0.04 2.34 2.45 1apzA1 HIS 98 H 0.13 0.26 -0.46 -0.55 8.41 7.80 1apzA1 HIS 98 HA 0.05 0.22 1.13 -0.75 4.63 5.28 1apzA1 HIS 98 HB2 0.24 0.21 0.07 -0.04 3.26 3.74 1apzA1 HIS 98 HB3 0.12 -0.09 0.14 -0.04 3.20 3.33 1apzA1 HIS 98 HD2 0.11 -0.02 0.00 -0.04 6.97 7.02 1apzA1 HIS 98 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 1apzA1 THR 99 H 0.07 0.54 0.01 -0.55 8.28 8.35 1apzA1 THR 99 HA -0.00 0.12 0.74 -0.75 4.39 4.50 1apzA1 THR 99 HB -0.16 -0.13 0.16 -0.04 4.32 4.15 1apzA1 THR 99 HG23 0.08 0.01 -0.17 -0.04 1.22 1.11 1apzA1 THR 100 H -0.21 0.10 0.14 -0.55 8.28 7.76 1apzA1 THR 100 HA -0.05 0.25 0.77 -0.75 4.39 4.60 1apzA1 THR 100 HB -0.05 0.00 0.20 -0.04 4.32 4.43 1apzA1 THR 100 HG23 -0.05 0.00 -0.01 -0.04 1.22 1.12 1apzA1 HIS 101 H -0.10 -0.03 -0.40 -0.55 8.41 7.33 1apzA1 HIS 101 HA -0.03 0.11 0.59 -0.75 4.63 4.55 1apzA1 HIS 101 HB2 -0.09 0.05 -0.07 -0.04 3.26 3.11 1apzA1 HIS 101 HB3 -0.07 -0.14 0.04 -0.04 3.20 2.98 1apzA1 HIS 101 HD2 -0.08 0.02 -0.02 -0.04 6.97 6.85 1apzA1 HIS 101 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 1apzA1 THR 102 H 0.04 -0.03 0.15 -0.55 8.28 7.89 1apzA1 THR 102 HA 0.00 0.48 0.93 -0.75 4.39 5.05 1apzA1 THR 102 HB -0.01 -0.07 0.13 -0.04 4.32 4.32 1apzA1 THR 102 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.99 1apzA1 LEU 103 H -0.06 0.06 0.16 -0.55 8.37 7.99 1apzA1 LEU 103 HA -0.06 0.39 0.99 -0.75 4.35 4.91 1apzA1 LEU 103 HB2 -0.04 0.03 -0.22 -0.04 1.64 1.36 1apzA1 LEU 103 HB3 -0.06 -0.04 0.04 -0.04 1.64 1.54 1apzA1 LEU 103 HG -0.06 -0.04 -0.37 -0.04 1.64 1.13 1apzA1 LEU 103 HD13 -0.04 0.02 -0.31 -0.04 0.93 0.55 1apzA1 LEU 103 HD23 -0.04 -0.00 -0.11 -0.04 0.89 0.69 1apzA1 LEU 104 H -0.10 0.64 0.32 -0.55 8.37 8.69 1apzA1 LEU 104 HA -0.11 0.13 0.85 -0.75 4.35 4.46 1apzA1 LEU 104 HB2 -0.20 0.07 0.11 -0.04 1.64 1.58 1apzA1 LEU 104 HB3 -0.13 -0.05 -0.09 -0.04 1.64 1.33 1apzA1 LEU 104 HG -0.15 0.01 -0.02 -0.04 1.64 1.43 1apzA1 LEU 104 HD13 -0.17 0.03 -0.30 -0.04 0.93 0.45 1apzA1 LEU 104 HD23 -0.58 0.01 -0.08 -0.04 0.89 0.20 1apzA1 VAL 105 H -0.06 0.18 0.16 -0.55 8.24 7.97 1apzA1 VAL 105 HA -0.04 0.33 1.18 -0.75 4.13 4.85 1apzA1 VAL 105 HB -0.03 0.04 0.05 -0.04 2.12 2.13 1apzA1 VAL 105 HG13 -0.05 -0.02 -0.27 -0.04 0.97 0.59 1apzA1 VAL 105 HG23 -0.04 -0.01 -0.08 -0.04 0.95 0.78 1apzA1 GLY 106 H -0.02 0.46 0.27 -0.55 8.43 8.59 1apzA1 GLY 106 HA2 -0.01 0.27 0.49 -0.51 4.01 4.24 1apzA1 GLY 106 HA3 -0.01 -0.03 0.45 -0.51 4.01 3.91 1apzA1 GLU 107 H 0.00 0.22 0.24 -0.55 8.60 8.51 1apzA1 GLU 107 HA 0.01 0.11 0.62 -0.75 4.29 4.27 1apzA1 GLU 107 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 1apzA1 GLU 107 HB3 0.01 0.02 0.16 -0.04 1.99 2.14 1apzA1 GLU 107 HG2 0.01 -0.03 0.08 -0.04 2.34 2.36 1apzA1 GLU 107 HG3 0.01 0.03 -0.27 -0.04 2.34 2.08 1apzA1 SER 108 H 0.01 0.16 -0.13 -0.55 8.46 7.95 1apzA1 SER 108 HA 0.03 0.12 0.55 -0.75 4.49 4.43 1apzA1 SER 108 HB2 -0.00 0.24 0.16 -0.04 3.95 4.30 1apzA1 SER 108 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 1apzA1 ALA 109 H 0.01 0.32 -0.41 -0.55 8.40 7.77 1apzA1 ALA 109 HA 0.05 0.08 0.37 -0.75 4.34 4.09 1apzA1 ALA 109 HB3 -0.02 0.04 -0.25 -0.04 1.41 1.14 1apzA1 THR 110 H 0.03 0.14 -0.60 -0.55 8.28 7.30 1apzA1 THR 110 HA 0.03 0.09 0.45 -0.75 4.39 4.20 1apzA1 THR 110 HB 0.02 0.21 0.14 -0.04 4.32 4.66 1apzA1 THR 110 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 1apzA1 THR 111 H 0.05 0.31 -0.15 -0.55 8.28 7.94 1apzA1 THR 111 HA 0.03 0.06 0.40 -0.75 4.39 4.13 1apzA1 THR 111 HB 0.06 0.13 0.13 -0.04 4.32 4.60 1apzA1 THR 111 HG23 0.03 -0.00 0.00 -0.04 1.22 1.21 1apzA1 PHE 112 H 0.19 0.22 -0.44 -0.55 8.34 7.76 1apzA1 PHE 112 HA 0.01 0.09 0.45 -0.75 4.62 4.42 1apzA1 PHE 112 HB2 0.01 0.01 0.03 -0.04 3.15 3.17 1apzA1 PHE 112 HB3 -0.01 0.02 0.06 -0.04 3.06 3.09 1apzA1 PHE 112 HD2 -0.01 0.00 -0.15 -0.04 7.28 7.08 1apzA1 PHE 112 HE2 0.02 0.04 -0.18 -0.04 7.38 7.22 1apzA1 PHE 112 HZ 0.09 0.23 -0.27 -0.04 7.32 7.33 1apzA1 ALA 113 H 0.16 0.41 -0.28 -0.55 8.40 8.14 1apzA1 ALA 113 HA -0.07 0.02 0.34 -0.75 4.34 3.88 1apzA1 ALA 113 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 1apzA1 GLN 114 H 0.03 0.51 -0.33 -0.55 8.47 8.13 1apzA1 GLN 114 HA 0.06 0.26 0.35 -0.75 4.36 4.28 1apzA1 GLN 114 HB2 0.01 0.05 0.10 -0.04 2.15 2.27 1apzA1 GLN 114 HB3 0.00 -0.04 -0.00 -0.04 2.02 1.94 1apzA1 GLN 114 HG2 0.03 0.07 0.01 -0.04 2.40 2.48 1apzA1 GLN 114 HG3 0.03 0.18 -0.03 -0.04 2.39 2.53 1apzA1 GLN 114 HE21 0.00 -0.03 0.01 -0.04 6.97 6.92 1apzA1 GLN 114 HE22 0.01 0.03 0.05 -0.04 7.69 7.73 1apzA1 SER 115 H -0.09 0.35 -0.31 -0.55 8.46 7.86 1apzA1 SER 115 HA -0.07 0.03 0.46 -0.75 4.49 4.16 1apzA1 SER 115 HB2 -0.27 0.11 0.09 -0.04 3.95 3.84 1apzA1 SER 115 HB3 -0.12 -0.06 0.07 -0.04 3.93 3.78 1apzA1 MET 116 H -0.21 0.42 -0.25 -0.55 8.47 7.88 1apzA1 MET 116 HA -0.18 0.05 0.41 -0.75 4.52 4.04 1apzA1 MET 116 HB2 0.17 0.07 0.09 -0.04 2.15 2.44 1apzA1 MET 116 HB3 0.18 -0.08 0.10 -0.04 2.03 2.18 1apzA1 MET 116 HG2 -1.03 0.19 -0.02 -0.04 2.63 1.73 1apzA1 MET 116 HG3 -0.38 -0.08 -0.07 -0.04 2.56 1.98 1apzA1 MET 116 HE3 -0.41 -0.02 -0.16 -0.04 2.10 1.46 1apzA1 GLY 117 H -0.04 0.27 -1.10 -0.55 8.43 7.01 1apzA1 GLY 117 HA2 -0.09 0.05 0.21 -0.51 4.01 3.68 1apzA1 GLY 117 HA3 -0.17 0.05 0.52 -0.51 4.01 3.90 1apzA1 PHE 118 H 0.20 0.52 -0.12 -0.55 8.34 8.39 1apzA1 PHE 118 HA -0.03 0.02 0.53 -0.75 4.62 4.39 1apzA1 PHE 118 HB2 -0.03 0.01 -0.26 -0.04 3.15 2.83 1apzA1 PHE 118 HB3 -0.01 -0.09 -0.15 -0.04 3.06 2.76 1apzA1 PHE 118 HD2 -0.04 0.08 -0.08 -0.04 7.28 7.21 1apzA1 PHE 118 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.22 1apzA1 PHE 118 HZ 0.03 0.04 -0.31 -0.04 7.32 7.04 1apzA1 ILE 119 H 0.04 0.07 0.12 -0.55 8.25 7.92 1apzA1 ILE 119 HA 0.01 0.11 0.58 -0.75 4.18 4.12 1apzA1 ILE 119 HB -0.01 -0.10 0.14 -0.04 1.89 1.88 1apzA1 ILE 119 HG12 -0.05 0.06 0.02 -0.04 1.49 1.48 1apzA1 ILE 119 HG13 -0.04 -0.02 0.02 -0.04 1.21 1.12 1apzA1 ILE 119 HG23 -0.02 -0.00 -0.22 -0.04 0.93 0.64 1apzA1 ILE 119 HD13 -0.03 0.02 -0.03 -0.04 0.88 0.80 1apzA1 ASN 120 H 0.01 0.15 0.18 -0.55 8.53 8.32 1apzA1 ASN 120 HA 0.02 0.28 0.59 -0.75 4.76 4.90 1apzA1 ASN 120 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 1apzA1 ASN 120 HB3 0.00 -0.05 0.15 -0.04 2.79 2.85 1apzA1 ASN 120 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.87 1apzA1 ASN 120 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1apzA1 GLU 121 H -0.01 0.79 0.32 -0.55 8.60 9.16 1apzA1 GLU 121 HA -0.02 0.03 0.50 -0.75 4.29 4.05 1apzA1 GLU 121 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.05 1apzA1 GLU 121 HB3 -0.04 0.12 -0.25 -0.04 1.99 1.78 1apzA1 GLU 121 HG2 -0.05 0.01 -0.12 -0.04 2.34 2.15 1apzA1 GLU 121 HG3 -0.11 0.07 -0.29 -0.04 2.34 1.96 1apzA1 ASP 122 H -0.02 0.15 0.13 -0.55 8.40 8.11 1apzA1 ASP 122 HA -0.00 -0.02 0.54 -0.75 4.63 4.39 1apzA1 ASP 122 HB2 -0.00 0.05 0.15 -0.04 2.71 2.87 1apzA1 ASP 122 HB3 -0.00 0.07 0.15 -0.04 2.70 2.88 1apzA1 LEU 123 H 0.02 0.09 0.24 -0.55 8.37 8.17 1apzA1 LEU 123 HA 0.05 0.25 0.75 -0.75 4.35 4.64 1apzA1 LEU 123 HB2 0.06 0.00 0.19 -0.04 1.64 1.85 1apzA1 LEU 123 HB3 0.16 -0.07 0.22 -0.04 1.64 1.91 1apzA1 LEU 123 HG 0.02 -0.08 0.05 -0.04 1.64 1.58 1apzA1 LEU 123 HD13 0.04 0.08 -0.03 -0.04 0.93 0.98 1apzA1 LEU 123 HD23 0.00 0.00 -0.39 -0.04 0.89 0.47 1apzA1 SER 124 H 0.05 0.02 -0.24 -0.55 8.46 7.75 1apzA1 SER 124 HA 0.06 0.12 0.72 -0.75 4.49 4.63 1apzA1 SER 124 HB2 0.03 -0.01 -0.00 -0.04 3.95 3.93 1apzA1 SER 124 HB3 0.02 0.07 0.01 -0.04 3.93 3.99 1apzA1 THR 125 H 0.04 0.21 0.27 -0.55 8.28 8.25 1apzA1 THR 125 HA 0.07 0.26 0.78 -0.75 4.39 4.75 1apzA1 THR 125 HB 0.05 -0.02 0.18 -0.04 4.32 4.49 1apzA1 THR 125 HG23 0.16 0.06 -0.14 -0.04 1.22 1.26 1apzA1 SER 126 H 0.03 0.25 0.16 -0.55 8.46 8.36 1apzA1 SER 126 HA 0.03 0.11 0.44 -0.75 4.49 4.31 1apzA1 SER 126 HB2 0.02 0.06 0.13 -0.04 3.95 4.13 1apzA1 SER 126 HB3 0.02 -0.00 0.15 -0.04 3.93 4.06 1apzA1 ALA 127 H 0.01 0.09 -0.19 -0.55 8.40 7.77 1apzA1 ALA 127 HA 0.01 0.10 0.39 -0.75 4.34 4.08 1apzA1 ALA 127 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 1apzA1 SER 128 H -0.00 0.02 -0.21 -0.55 8.46 7.72 1apzA1 SER 128 HA -0.02 0.12 0.24 -0.75 4.49 4.09 1apzA1 SER 128 HB2 -0.02 0.10 -0.10 -0.04 3.95 3.89 1apzA1 SER 128 HB3 -0.02 -0.03 -0.04 -0.04 3.93 3.80 1apzA1 GLN 129 H 0.02 0.38 -0.23 -0.55 8.47 8.10 1apzA1 GLN 129 HA 0.07 0.09 0.50 -0.75 4.36 4.27 1apzA1 GLN 129 HB2 0.04 0.08 0.14 -0.04 2.15 2.36 1apzA1 GLN 129 HB3 0.06 -0.01 0.03 -0.04 2.02 2.06 1apzA1 GLN 129 HG2 -0.01 0.05 0.01 -0.04 2.40 2.42 1apzA1 GLN 129 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 1apzA1 GLN 129 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.90 1apzA1 GLN 129 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.64 1apzA1 ALA 130 H 0.04 0.55 -0.06 -0.55 8.40 8.38 1apzA1 ALA 130 HA 0.05 -0.01 0.39 -0.75 4.34 4.02 1apzA1 ALA 130 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1apzA1 LEU 131 H 0.04 0.42 -0.37 -0.55 8.37 7.92 1apzA1 LEU 131 HA 0.05 0.02 0.45 -0.75 4.35 4.12 1apzA1 LEU 131 HB2 0.01 0.08 0.14 -0.04 1.64 1.83 1apzA1 LEU 131 HB3 0.02 0.16 0.11 -0.04 1.64 1.89 1apzA1 LEU 131 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 1apzA1 LEU 131 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 1apzA1 LEU 131 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.85 1apzA1 HIS 132 H 0.14 0.27 -0.16 -0.55 8.41 8.12 1apzA1 HIS 132 HA 0.01 0.07 0.36 -0.75 4.63 4.31 1apzA1 HIS 132 HB2 -0.03 0.03 0.13 -0.04 3.26 3.35 1apzA1 HIS 132 HB3 0.03 0.06 0.20 -0.04 3.20 3.45 1apzA1 HIS 132 HD2 -0.24 0.12 -0.06 -0.04 6.97 6.74 1apzA1 HIS 132 HE1 0.14 -0.03 -0.09 -0.04 7.75 7.72 1apzA1 SER 133 H 0.13 0.56 -0.10 -0.55 8.46 8.50 1apzA1 SER 133 HA 0.05 0.04 0.49 -0.75 4.49 4.32 1apzA1 SER 133 HB2 0.06 -0.03 0.02 -0.04 3.95 3.96 1apzA1 SER 133 HB3 0.10 -0.02 0.08 -0.04 3.93 4.04 1apzA1 ASP 134 H 0.08 0.48 -0.10 -0.55 8.40 8.32 1apzA1 ASP 134 HA 0.04 0.01 0.38 -0.75 4.63 4.31 1apzA1 ASP 134 HB2 0.08 0.12 0.10 -0.04 2.71 2.98 1apzA1 ASP 134 HB3 0.05 -0.02 0.03 -0.04 2.70 2.72 1apzA1 TRP 135 H 0.23 0.36 -0.39 -0.55 7.97 7.62 1apzA1 TRP 135 HA -0.03 0.11 0.45 -0.75 4.62 4.40 1apzA1 TRP 135 HB2 -0.03 0.08 0.09 -0.04 3.23 3.33 1apzA1 TRP 135 HB3 -0.15 0.23 0.15 -0.04 3.23 3.42 1apzA1 TRP 135 HD1 0.00 0.07 -0.16 -0.04 7.22 7.09 1apzA1 TRP 135 HE1 0.03 0.61 -0.21 -0.04 10.20 10.59 1apzA1 TRP 135 HE3 -0.29 0.09 -0.03 -0.04 7.59 7.32 1apzA1 TRP 135 HZ2 0.14 0.01 0.05 -0.04 7.44 7.60 1apzA1 TRP 135 HZ3 0.05 0.04 0.05 -0.04 7.13 7.22 1apzA1 TRP 135 HH2 0.18 -0.12 0.05 -0.04 7.19 7.27 1apzA1 LEU 136 H 0.16 0.49 -0.05 -0.55 8.37 8.42 1apzA1 LEU 136 HA -0.25 -0.02 0.45 -0.75 4.35 3.77 1apzA1 LEU 136 HB2 0.00 0.18 0.24 -0.04 1.64 2.03 1apzA1 LEU 136 HB3 -0.03 -0.05 0.06 -0.04 1.64 1.58 1apzA1 LEU 136 HG -0.13 0.28 0.12 -0.04 1.64 1.87 1apzA1 LEU 136 HD13 0.10 -0.03 -0.00 -0.04 0.93 0.95 1apzA1 LEU 136 HD23 0.11 -0.01 0.04 -0.04 0.89 0.98 1apzA1 ALA 137 H -0.01 0.42 -0.37 -0.55 8.40 7.89 1apzA1 ALA 137 HA -0.05 0.02 0.40 -0.75 4.34 3.95 1apzA1 ALA 137 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1apzA1 ARG 138 H -0.12 0.33 -0.50 -0.55 8.46 7.62 1apzA1 ARG 138 HA -0.09 0.11 0.82 -0.75 4.34 4.43 1apzA1 ARG 138 HB2 -0.10 0.06 0.24 -0.04 1.90 2.06 1apzA1 ARG 138 HB3 -0.09 -0.03 0.23 -0.04 1.80 1.87 1apzA1 ARG 138 HG2 -0.03 -0.06 0.04 -0.04 1.67 1.58 1apzA1 ARG 138 HG3 -0.01 0.15 -0.01 -0.04 1.67 1.76 1apzA1 ARG 138 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 1apzA1 ARG 138 HD3 0.02 0.07 0.06 -0.04 3.22 3.32 1apzA1 ASN 139 H -0.21 0.29 -0.43 -0.55 8.53 7.64 1apzA1 ASN 139 HA -0.24 0.02 0.27 -0.75 4.76 4.05 1apzA1 ASN 139 HB2 -0.18 0.15 -0.11 -0.04 2.88 2.70 1apzA1 ASN 139 HB3 -0.19 0.06 0.03 -0.04 2.79 2.65 1apzA1 ASN 139 HD21 -0.01 -0.14 0.07 -0.04 7.03 6.91 1apzA1 ASN 139 HD22 -0.13 0.47 0.31 -0.04 7.74 8.34 1apzA1 CYS 140 H -0.78 0.42 -0.09 -0.55 8.50 7.50 1apzA1 CYS 140 HA -3.07 -0.02 0.10 -0.75 4.58 0.84 1apzA1 CYS 140 HB2 -0.50 0.20 -0.14 -0.04 2.97 2.48 1apzA1 CYS 140 HB3 -1.19 -0.08 0.10 -0.04 2.97 1.76 1apzA1 GLN 141 H -0.49 0.16 -0.34 -0.55 8.47 7.25 1apzA1 GLN 141 HA -0.06 0.03 0.75 -0.75 4.36 4.32 1apzA1 GLN 141 HB2 -0.11 0.03 0.06 -0.04 2.15 2.08 1apzA1 GLN 141 HB3 -0.07 -0.11 0.00 -0.04 2.02 1.80 1apzA1 GLN 141 HG2 -0.21 0.13 -0.54 -0.04 2.40 1.74 1apzA1 GLN 141 HG3 -0.13 -0.05 -0.07 -0.04 2.39 2.10 1apzA1 GLN 141 HE21 -0.07 0.39 -0.15 -0.04 6.97 7.10 1apzA1 GLN 141 HE22 -0.16 0.35 -0.48 -0.04 7.69 7.36 1apzA1 PRO 142 HA -0.00 0.12 0.37 -0.51 4.44 4.42 1apzA1 PRO 142 HB2 -0.12 0.04 0.11 -0.04 2.28 2.27 1apzA1 PRO 142 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 1apzA1 PRO 142 HG2 0.11 0.01 -0.07 -0.04 2.03 2.04 1apzA1 PRO 142 HG3 0.06 -0.02 0.04 -0.04 2.03 2.08 1apzA1 PRO 142 HD2 0.21 0.09 0.40 -0.04 3.68 4.34 1apzA1 PRO 142 HD3 0.08 0.05 0.08 -0.04 3.65 3.82 1apzA1 ASN 143 H -0.11 0.27 0.24 -0.55 8.53 8.39 1apzA1 ASN 143 HA 0.11 0.04 0.35 -0.75 4.76 4.51 1apzA1 ASN 143 HB2 0.55 -0.26 0.23 -0.04 2.88 3.36 1apzA1 ASN 143 HB3 0.47 0.34 0.13 -0.04 2.79 3.69 1apzA1 ASN 143 HD21 0.08 0.28 0.13 -0.04 7.03 7.49 1apzA1 ASN 143 HD22 0.05 0.33 0.12 -0.04 7.74 8.20 1apzA1 TYR 144 H 0.26 0.11 0.13 -0.55 8.29 8.24 1apzA1 TYR 144 HA 0.03 0.32 1.07 -0.75 4.56 5.23 1apzA1 TYR 144 HB2 -0.15 -0.04 0.10 -0.04 3.06 2.92 1apzA1 TYR 144 HB3 -0.11 0.01 0.18 -0.04 2.98 3.01 1apzA1 TYR 144 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.09 1apzA1 TYR 144 HE2 0.03 0.02 -0.09 -0.04 6.85 6.77 1apzA1 TRP 145 H 0.30 0.13 -0.10 -0.55 7.97 7.75 1apzA1 TRP 145 HA -0.03 0.16 0.68 -0.75 4.62 4.68 1apzA1 TRP 145 HB2 -0.39 0.06 -0.01 -0.04 3.23 2.85 1apzA1 TRP 145 HB3 -0.32 0.01 -0.03 -0.04 3.23 2.85 1apzA1 TRP 145 HD1 0.06 -0.03 0.05 -0.04 7.22 7.26 1apzA1 TRP 145 HE1 0.27 -0.02 0.02 -0.04 10.20 10.42 1apzA1 TRP 145 HE3 -0.06 0.05 -0.07 -0.04 7.59 7.47 1apzA1 TRP 145 HZ2 0.18 -0.04 0.00 -0.04 7.44 7.54 1apzA1 TRP 145 HZ3 0.06 0.03 -0.05 -0.04 7.13 7.13 1apzA1 TRP 145 HH2 0.11 0.00 -0.01 -0.04 7.19 7.25 1apzA1 ARG 146 H 0.19 0.32 0.09 -0.55 8.46 8.50 1apzA1 ARG 146 HA 0.05 0.02 0.47 -0.75 4.34 4.12 1apzA1 ARG 146 HB2 0.03 -0.05 0.08 -0.04 1.90 1.93 1apzA1 ARG 146 HB3 0.04 0.17 -0.16 -0.04 1.80 1.81 1apzA1 ARG 146 HG2 0.03 -0.01 -0.07 -0.04 1.67 1.59 1apzA1 ARG 146 HG3 0.04 0.01 -0.16 -0.04 1.67 1.52 1apzA1 ARG 146 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.12 1apzA1 ARG 146 HD3 0.02 0.04 -0.07 -0.04 3.22 3.17 1apzA1 ASN 147 H 0.03 0.12 0.13 -0.55 8.53 8.26 1apzA1 ASN 147 HA 0.04 0.00 0.37 -0.75 4.76 4.41 1apzA1 ASN 147 HB2 0.06 0.21 0.25 -0.04 2.88 3.35 1apzA1 ASN 147 HB3 0.04 -0.03 0.19 -0.04 2.79 2.95 1apzA1 ASN 147 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.97 1apzA1 ASN 147 HD22 0.03 0.02 -0.01 -0.04 7.74 7.73 1apzA1 VAL 148 H 0.03 0.23 0.05 -0.55 8.24 8.00 1apzA1 VAL 148 HA 0.06 0.12 0.54 -0.75 4.13 4.10 1apzA1 VAL 148 HB 0.03 0.11 -0.16 -0.04 2.12 2.06 1apzA1 VAL 148 HG13 0.23 -0.00 -0.39 -0.04 0.97 0.77 1apzA1 VAL 148 HG23 -0.29 -0.02 -0.33 -0.04 0.95 0.28 1apzA1 ILE 149 H 0.05 0.76 0.18 -0.55 8.25 8.69 1apzA1 ILE 149 HA 0.07 -0.00 0.64 -0.75 4.18 4.14 1apzA1 ILE 149 HB 0.01 -0.06 0.06 -0.04 1.89 1.86 1apzA1 ILE 149 HG12 0.01 0.08 -0.02 -0.04 1.49 1.52 1apzA1 ILE 149 HG13 -0.01 0.05 -0.47 -0.04 1.21 0.74 1apzA1 ILE 149 HG23 0.02 0.03 -0.15 -0.04 0.93 0.80 1apzA1 ILE 149 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 1apzA1 PRO 150 HA 0.03 -0.02 0.34 -0.51 4.44 4.28 1apzA1 PRO 150 HB2 -0.04 0.03 -0.05 -0.04 2.28 2.18 1apzA1 PRO 150 HB3 -0.22 0.00 0.05 -0.04 2.02 1.81 1apzA1 PRO 150 HG2 0.03 0.08 -0.30 -0.04 2.03 1.80 1apzA1 PRO 150 HG3 -0.21 0.15 -0.07 -0.04 2.03 1.86 1apzA1 PRO 150 HD2 -0.19 0.06 0.27 -0.04 3.68 3.78 1apzA1 PRO 150 HD3 -0.14 0.10 0.05 -0.04 3.65 3.62 1apzA1 ASP 151 H 0.23 0.06 0.11 -0.55 8.40 8.26 1apzA1 ASP 151 HA 0.09 0.14 0.44 -0.75 4.63 4.55 1apzA1 ASP 151 HB2 0.15 0.02 0.17 -0.04 2.71 3.01 1apzA1 ASP 151 HB3 0.14 -0.02 0.15 -0.04 2.70 2.93 1apzA1 PRO 152 HA 0.00 0.26 0.44 -0.51 4.44 4.64 1apzA1 PRO 152 HB2 -0.02 0.02 -0.07 -0.04 2.28 2.17 1apzA1 PRO 152 HB3 -0.10 -0.03 -0.06 -0.04 2.02 1.78 1apzA1 PRO 152 HG2 -0.05 -0.17 -0.18 -0.04 2.03 1.59 1apzA1 PRO 152 HG3 -0.39 0.11 -0.10 -0.04 2.03 1.60 1apzA1 PRO 152 HD2 0.01 -0.05 0.23 -0.04 3.68 3.83 1apzA1 PRO 152 HD3 0.02 0.50 0.18 -0.04 3.65 4.31 1apzA1 SER 153 H -0.02 -0.01 -0.22 -0.55 8.46 7.67 1apzA1 SER 153 HA -0.05 0.21 0.67 -0.75 4.49 4.57 1apzA1 SER 153 HB2 -0.06 0.03 0.09 -0.04 3.95 3.97 1apzA1 SER 153 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.93 1apzA1 LYS 154 H -0.12 0.18 -0.39 -0.55 8.42 7.53 1apzA1 LYS 154 HA -0.28 0.27 1.02 -0.75 4.32 4.57 1apzA1 LYS 154 HB2 -1.07 -0.02 -0.03 -0.04 1.87 0.70 1apzA1 LYS 154 HB3 -0.66 -0.01 0.04 -0.04 1.79 1.11 1apzA1 LYS 154 HG2 -0.19 0.09 -0.21 -0.04 1.46 1.11 1apzA1 LYS 154 HG3 -0.16 -0.17 -0.27 -0.04 1.46 0.82 1apzA1 LYS 154 HD2 -0.10 -0.04 -0.02 -0.04 1.69 1.49 1apzA1 LYS 154 HD3 -0.19 0.02 -0.03 -0.04 1.68 1.44 1apzA1 LYS 154 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.88 1apzA1 LYS 154 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1apzA1 TYR 155 H -0.04 0.51 0.14 -0.55 8.29 8.34 1apzA1 TYR 155 HA -0.09 0.20 1.08 -0.75 4.56 4.99 1apzA1 TYR 155 HB2 -0.03 0.01 -0.17 -0.04 3.06 2.82 1apzA1 TYR 155 HB3 -0.11 0.03 0.05 -0.04 2.98 2.92 1apzA1 TYR 155 HD2 -0.03 0.03 -0.05 -0.04 7.15 7.05 1apzA1 TYR 155 HE2 -0.03 -0.05 -0.01 -0.04 6.85 6.71 1apzA1 CYS 156 H -0.04 0.06 0.11 -0.55 8.50 8.08 1apzA1 CYS 156 HA -0.14 0.12 0.50 -0.75 4.58 4.31 1apzA1 CYS 156 HB2 -0.15 -0.01 0.07 -0.04 2.97 2.84 1apzA1 CYS 156 HB3 -0.18 -0.02 0.02 -0.04 2.97 2.76 1apzA1 GLY 157 H -0.36 0.02 0.06 -0.55 8.43 7.60 1apzA1 GLY 157 HA2 -1.41 0.19 0.20 -0.51 4.01 2.48 1apzA1 GLY 157 HA3 -0.96 -0.13 0.31 -0.51 4.01 2.72 1apzA1 PRO 158 HA -0.31 -0.08 0.39 -0.51 4.44 3.93 1apzA1 PRO 158 HB2 -0.09 0.08 -0.05 -0.04 2.28 2.17 1apzA1 PRO 158 HB3 -0.07 -0.03 0.09 -0.04 2.02 1.98 1apzA1 PRO 158 HG2 -0.13 0.04 0.12 -0.04 2.03 2.02 1apzA1 PRO 158 HG3 -0.07 -0.01 0.08 -0.04 2.03 1.99 1apzA1 PRO 158 HD2 -0.14 0.17 0.21 -0.04 3.68 3.87 1apzA1 PRO 158 HD3 -0.09 0.03 0.27 -0.04 3.65 3.82 1apzA1 TYR 159 H -0.37 0.02 0.14 -0.55 8.29 7.53 1apzA1 TYR 159 HA -0.20 0.34 0.77 -0.75 4.56 4.71 1apzA1 TYR 159 HB2 -0.81 -0.11 -0.07 -0.04 3.06 2.03 1apzA1 TYR 159 HB3 -0.29 0.07 -0.17 -0.04 2.98 2.55 1apzA1 TYR 159 HD2 -0.90 0.05 -0.27 -0.04 7.15 5.98 1apzA1 TYR 159 HE2 -0.32 0.05 -0.22 -0.04 6.85 6.32 1apzA1 LYS 160 H 0.04 0.80 0.39 -0.55 8.42 9.09 1apzA1 LYS 160 HA 0.04 0.12 0.86 -0.75 4.32 4.57 1apzA1 LYS 160 HB2 0.01 0.04 0.00 -0.04 1.87 1.89 1apzA1 LYS 160 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 1apzA1 LYS 160 HG2 -0.01 -0.03 -0.09 -0.04 1.46 1.28 1apzA1 LYS 160 HG3 -0.03 0.01 -0.16 -0.04 1.46 1.23 1apzA1 LYS 160 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 1apzA1 LYS 160 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1apzA1 LYS 160 HE2 -0.05 0.00 -0.04 -0.04 2.99 2.86 1apzA1 LYS 160 HE3 -0.06 0.06 -0.06 -0.04 2.99 2.89 1apzA1 PRO 161 HA 0.07 0.21 0.54 -0.51 4.44 4.75 1apzA1 PRO 161 HB2 0.05 -0.01 0.08 -0.04 2.28 2.36 1apzA1 PRO 161 HB3 0.08 0.03 0.16 -0.04 2.02 2.24 1apzA1 PRO 161 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 1apzA1 PRO 161 HG3 0.05 0.02 0.09 -0.04 2.03 2.15 1apzA1 PRO 161 HD2 0.04 0.09 0.25 -0.04 3.68 4.02 1apzA1 PRO 161 HD3 0.08 0.12 0.20 -0.04 3.65 4.02 1apzA1 PRO 162 HA 0.03 0.11 0.27 -0.51 4.44 4.33 1apzA1 PRO 162 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 1apzA1 PRO 162 HB3 0.03 -0.01 -0.07 -0.04 2.02 1.93 1apzA1 PRO 162 HG2 0.03 0.01 0.03 -0.04 2.03 2.06 1apzA1 PRO 162 HG3 0.03 0.00 -0.00 -0.04 2.03 2.02 1apzA1 PRO 162 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 1apzA1 PRO 162 HD3 0.05 0.24 -0.21 -0.04 3.65 3.69