============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 8 0.900 11.763 -26.183 0.151 -99.200 -91.000 HIS 34 0.900 -13.765 1.314 0.463 -99.200 -91.000 TRP 35 1.040 -7.484 -4.273 3.616 -99.200 -91.000 TRP6 35 1.020 -6.864 -1.953 3.590 -99.200 -91.000 HIS 46 0.900 0.147 -10.339 17.673 -99.200 -91.000 TYR 50 0.840 -4.527 -5.981 6.482 -99.200 -91.000 TYR 53 0.840 4.814 -2.787 -1.229 -99.200 -91.000 TYR 54 0.840 0.782 5.267 -3.043 -99.200 -91.000 TRP 55 1.040 2.730 1.376 -10.339 -99.200 -91.000 TRP6 55 1.020 2.609 -0.751 -9.236 -99.200 -91.000 HIS 67 0.900 14.798 4.990 -14.850 -99.200 -91.000 PHE 75 1.000 -3.261 2.806 5.378 -99.200 -91.000 HIS 81 0.900 -12.461 1.936 6.734 -99.200 -91.000 PHE 90 1.000 -7.071 15.127 -16.892 -99.200 -91.000 HIS 92 0.900 -5.676 4.277 -14.830 -99.200 -91.000 TYR 93 0.840 -1.902 8.443 -8.752 -99.200 -91.000 PHE 114 1.000 -6.507 5.489 -6.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uenA18 GLY 1 HA2 -0.00 -0.05 0.10 -0.51 4.01 3.55 1uenA18 GLY 1 HA3 -0.00 -0.09 0.16 -0.51 4.01 3.57 1uenA18 SER 2 H -0.00 0.02 0.05 -0.55 8.46 7.98 1uenA18 SER 2 HA -0.00 -0.05 0.40 -0.75 4.49 4.09 1uenA18 SER 2 HB2 -0.00 0.19 0.16 -0.04 3.95 4.25 1uenA18 SER 2 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.92 1uenA18 SER 3 H -0.00 0.23 0.19 -0.55 8.46 8.33 1uenA18 SER 3 HA -0.01 0.17 0.60 -0.75 4.49 4.50 1uenA18 SER 3 HB2 -0.01 -0.06 -0.10 -0.04 3.95 3.74 1uenA18 SER 3 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 1uenA18 GLY 4 H -0.01 0.38 0.23 -0.55 8.43 8.48 1uenA18 GLY 4 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 1uenA18 GLY 4 HA3 -0.00 0.12 0.41 -0.51 4.01 4.03 1uenA18 SER 5 H 0.00 0.17 0.09 -0.55 8.46 8.18 1uenA18 SER 5 HA -0.10 0.15 0.79 -0.75 4.49 4.58 1uenA18 SER 5 HB2 0.05 0.01 0.21 -0.04 3.95 4.18 1uenA18 SER 5 HB3 -0.05 0.01 0.07 -0.04 3.93 3.91 1uenA18 SER 6 H -0.11 0.48 0.18 -0.55 8.46 8.47 1uenA18 SER 6 HA -0.04 0.11 0.25 -0.75 4.49 4.05 1uenA18 SER 6 HB2 0.02 0.03 -0.06 -0.04 3.95 3.90 1uenA18 SER 6 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.88 1uenA18 GLY 7 H 0.01 0.19 -0.06 -0.55 8.43 8.03 1uenA18 GLY 7 HA2 -0.02 0.03 0.37 -0.51 4.01 3.89 1uenA18 GLY 7 HA3 -0.08 0.18 0.78 -0.51 4.01 4.38 1uenA18 HIS 8 H -0.47 0.06 -0.25 -0.55 8.41 7.21 1uenA18 HIS 8 HA -0.00 -0.01 0.19 -0.75 4.63 4.06 1uenA18 HIS 8 HB2 0.00 0.15 -0.09 -0.04 3.26 3.28 1uenA18 HIS 8 HB3 -0.00 -0.02 0.20 -0.04 3.20 3.33 1uenA18 HIS 8 HD2 -0.00 0.00 -0.00 -0.04 6.97 6.92 1uenA18 HIS 8 HE1 -0.00 0.20 -0.06 -0.04 7.75 7.85 1uenA18 SER 9 H 0.13 0.22 0.18 -0.55 8.46 8.45 1uenA18 SER 9 HA 0.04 0.16 0.29 -0.75 4.49 4.22 1uenA18 SER 9 HB2 0.02 0.11 -0.11 -0.04 3.95 3.92 1uenA18 SER 9 HB3 0.04 0.01 -0.00 -0.04 3.93 3.93 1uenA18 GLY 10 H 0.02 0.06 0.12 -0.55 8.43 8.09 1uenA18 GLY 10 HA2 0.02 -0.07 0.40 -0.51 4.01 3.85 1uenA18 GLY 10 HA3 0.02 0.22 0.72 -0.51 4.01 4.46 1uenA18 GLU 11 H 0.01 0.01 0.17 -0.55 8.60 8.25 1uenA18 GLU 11 HA 0.02 0.34 0.70 -0.75 4.29 4.59 1uenA18 GLU 11 HB2 0.01 0.08 0.08 -0.04 2.09 2.23 1uenA18 GLU 11 HB3 0.02 0.03 -0.07 -0.04 1.99 1.92 1uenA18 GLU 11 HG2 0.01 -0.10 0.03 -0.04 2.34 2.24 1uenA18 GLU 11 HG3 0.01 0.02 -0.21 -0.04 2.34 2.12 1uenA18 ASP 12 H 0.01 -0.15 0.09 -0.55 8.40 7.81 1uenA18 ASP 12 HA 0.02 0.20 0.66 -0.75 4.63 4.75 1uenA18 ASP 12 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1uenA18 ASP 12 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.65 1uenA18 LEU 13 H 0.01 -0.19 -0.31 -0.55 8.37 7.34 1uenA18 LEU 13 HA 0.01 -0.05 0.24 -0.75 4.35 3.79 1uenA18 LEU 13 HB2 0.01 0.09 -0.04 -0.04 1.64 1.65 1uenA18 LEU 13 HB3 0.00 0.22 -0.05 -0.04 1.64 1.77 1uenA18 LEU 13 HG 0.01 -0.19 -0.03 -0.04 1.64 1.38 1uenA18 LEU 13 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1uenA18 LEU 13 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 1uenA18 PRO 14 HA 0.01 0.32 0.30 -0.51 4.44 4.55 1uenA18 PRO 14 HB2 -0.00 -0.04 -0.03 -0.04 2.28 2.18 1uenA18 PRO 14 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 1uenA18 PRO 14 HG2 -0.00 0.02 -0.29 -0.04 2.03 1.72 1uenA18 PRO 14 HG3 -0.01 -0.08 -0.40 -0.04 2.03 1.50 1uenA18 PRO 14 HD2 0.00 0.16 -0.07 -0.04 3.68 3.73 1uenA18 PRO 14 HD3 0.00 -0.01 -0.04 -0.04 3.65 3.55 1uenA18 MET 15 H 0.01 0.56 0.27 -0.55 8.47 8.76 1uenA18 MET 15 HA 0.01 0.15 0.70 -0.75 4.52 4.62 1uenA18 MET 15 HB2 0.02 -0.03 0.09 -0.04 2.15 2.19 1uenA18 MET 15 HB3 0.01 -0.08 -0.04 -0.04 2.03 1.88 1uenA18 MET 15 HG2 0.01 0.03 -0.19 -0.04 2.63 2.44 1uenA18 MET 15 HG3 0.01 0.14 -0.21 -0.04 2.56 2.45 1uenA18 MET 15 HE3 0.02 0.00 -0.07 -0.04 2.10 2.01 1uenA18 VAL 16 H 0.02 0.22 0.19 -0.55 8.24 8.12 1uenA18 VAL 16 HA 0.02 0.12 0.53 -0.75 4.13 4.05 1uenA18 VAL 16 HB 0.03 0.05 0.13 -0.04 2.12 2.29 1uenA18 VAL 16 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 1uenA18 VAL 16 HG23 0.04 -0.03 -0.04 -0.04 0.95 0.89 1uenA18 ALA 17 H 0.03 0.12 0.05 -0.55 8.40 8.05 1uenA18 ALA 17 HA 0.06 0.10 0.67 -0.75 4.34 4.41 1uenA18 ALA 17 HB3 0.03 0.04 -0.27 -0.04 1.41 1.16 1uenA18 PRO 18 HA 0.15 0.04 0.27 -0.51 4.44 4.38 1uenA18 PRO 18 HB2 0.24 0.09 0.04 -0.04 2.28 2.62 1uenA18 PRO 18 HB3 0.31 -0.00 0.09 -0.04 2.02 2.38 1uenA18 PRO 18 HG2 -0.02 0.01 0.02 -0.04 2.03 2.00 1uenA18 PRO 18 HG3 -0.00 0.01 -0.06 -0.04 2.03 1.94 1uenA18 PRO 18 HD2 0.04 0.13 0.14 -0.04 3.68 3.95 1uenA18 PRO 18 HD3 0.13 0.10 0.10 -0.04 3.65 3.94 1uenA18 GLY 19 H 0.13 0.11 0.08 -0.55 8.43 8.21 1uenA18 GLY 19 HA2 0.07 0.12 0.44 -0.51 4.01 4.12 1uenA18 GLY 19 HA3 0.07 0.02 0.31 -0.51 4.01 3.90 1uenA18 ASN 20 H 0.05 0.08 0.14 -0.55 8.53 8.26 1uenA18 ASN 20 HA 0.05 0.00 0.28 -0.75 4.76 4.34 1uenA18 ASN 20 HB2 0.04 -0.03 0.16 -0.04 2.88 3.01 1uenA18 ASN 20 HB3 0.04 -0.04 0.15 -0.04 2.79 2.91 1uenA18 ASN 20 HD21 0.03 -0.07 0.08 -0.04 7.03 7.03 1uenA18 ASN 20 HD22 0.03 0.02 0.02 -0.04 7.74 7.77 1uenA18 VAL 21 H 0.07 0.05 0.06 -0.55 8.24 7.87 1uenA18 VAL 21 HA 0.17 0.20 0.78 -0.75 4.13 4.52 1uenA18 VAL 21 HB 0.05 -0.03 0.06 -0.04 2.12 2.17 1uenA18 VAL 21 HG13 0.11 0.01 -0.08 -0.04 0.97 0.97 1uenA18 VAL 21 HG23 0.08 -0.02 0.02 -0.04 0.95 0.98 1uenA18 ARG 22 H 0.10 0.81 0.48 -0.55 8.46 9.30 1uenA18 ARG 22 HA 0.00 0.13 0.80 -0.75 4.34 4.52 1uenA18 ARG 22 HB2 0.04 -0.07 0.01 -0.04 1.90 1.84 1uenA18 ARG 22 HB3 0.01 -0.02 0.09 -0.04 1.80 1.83 1uenA18 ARG 22 HG2 0.08 0.11 -0.11 -0.04 1.67 1.71 1uenA18 ARG 22 HG3 0.08 -0.06 -0.06 -0.04 1.67 1.59 1uenA18 ARG 22 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 1uenA18 ARG 22 HD3 0.04 0.14 -0.55 -0.04 3.22 2.82 1uenA18 VAL 23 H -0.10 0.31 0.23 -0.55 8.24 8.13 1uenA18 VAL 23 HA -0.46 0.16 0.57 -0.75 4.13 3.65 1uenA18 VAL 23 HB -0.13 0.03 0.15 -0.04 2.12 2.13 1uenA18 VAL 23 HG13 0.08 0.01 -0.28 -0.04 0.97 0.74 1uenA18 VAL 23 HG23 -0.53 -0.00 -0.23 -0.04 0.95 0.15 1uenA18 ASN 24 H -0.36 0.81 0.33 -0.55 8.53 8.76 1uenA18 ASN 24 HA -0.11 0.14 0.79 -0.75 4.76 4.83 1uenA18 ASN 24 HB2 0.00 0.04 -0.02 -0.04 2.88 2.86 1uenA18 ASN 24 HB3 -0.02 -0.04 0.07 -0.04 2.79 2.76 1uenA18 ASN 24 HD21 0.01 -0.05 -0.14 -0.04 7.03 6.81 1uenA18 ASN 24 HD22 -0.02 0.08 -0.23 -0.04 7.74 7.52 1uenA18 VAL 25 H -0.10 0.22 0.08 -0.55 8.24 7.89 1uenA18 VAL 25 HA -0.25 0.03 0.88 -0.75 4.13 4.04 1uenA18 VAL 25 HB -0.02 -0.00 0.17 -0.04 2.12 2.23 1uenA18 VAL 25 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 1uenA18 VAL 25 HG23 -0.08 0.03 -0.14 -0.04 0.95 0.71 1uenA18 VAL 26 H -0.12 0.16 0.27 -0.55 8.24 8.01 1uenA18 VAL 26 HA -0.04 0.06 0.44 -0.75 4.13 3.84 1uenA18 VAL 26 HB -0.05 -0.02 -0.10 -0.04 2.12 1.90 1uenA18 VAL 26 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.76 1uenA18 VAL 26 HG23 -0.05 0.00 -0.10 -0.04 0.95 0.77 1uenA18 ASN 27 H -0.04 0.67 0.14 -0.55 8.53 8.75 1uenA18 ASN 27 HA -0.00 0.20 0.70 -0.75 4.76 4.91 1uenA18 ASN 27 HB2 -0.01 -0.09 -0.04 -0.04 2.88 2.70 1uenA18 ASN 27 HB3 0.00 -0.11 0.12 -0.04 2.79 2.76 1uenA18 ASN 27 HD21 -0.01 -0.05 -0.11 -0.04 7.03 6.81 1uenA18 ASN 27 HD22 -0.01 0.05 -0.13 -0.04 7.74 7.61 1uenA18 SER 28 H 0.02 0.14 0.13 -0.55 8.46 8.20 1uenA18 SER 28 HA 0.06 0.09 0.33 -0.75 4.49 4.22 1uenA18 SER 28 HB2 0.06 0.11 -0.05 -0.04 3.95 4.03 1uenA18 SER 28 HB3 0.07 -0.08 0.11 -0.04 3.93 3.99 1uenA18 THR 29 H 0.02 -0.00 -0.15 -0.55 8.28 7.60 1uenA18 THR 29 HA 0.03 0.30 0.43 -0.75 4.39 4.40 1uenA18 THR 29 HB 0.02 -0.02 0.17 -0.04 4.32 4.46 1uenA18 THR 29 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 1uenA18 LEU 30 H -0.02 0.30 -0.39 -0.55 8.37 7.71 1uenA18 LEU 30 HA -0.06 0.43 0.91 -0.75 4.35 4.88 1uenA18 LEU 30 HB2 -0.02 -0.04 -0.17 -0.04 1.64 1.37 1uenA18 LEU 30 HB3 -0.04 -0.11 -0.06 -0.04 1.64 1.40 1uenA18 LEU 30 HG -0.02 -0.00 -0.11 -0.04 1.64 1.46 1uenA18 LEU 30 HD13 -0.06 -0.00 -0.34 -0.04 0.93 0.49 1uenA18 LEU 30 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1uenA18 ALA 31 H -0.14 0.38 0.26 -0.55 8.40 8.36 1uenA18 ALA 31 HA -0.24 -0.12 0.98 -0.75 4.34 4.20 1uenA18 ALA 31 HB3 -0.75 0.04 -0.11 -0.04 1.41 0.55 1uenA18 GLU 32 H -0.25 0.80 0.38 -0.55 8.60 8.98 1uenA18 GLU 32 HA -0.09 0.17 0.86 -0.75 4.29 4.47 1uenA18 GLU 32 HB2 -0.01 -0.05 -0.05 -0.04 2.09 1.94 1uenA18 GLU 32 HB3 0.06 -0.03 0.09 -0.04 1.99 2.07 1uenA18 GLU 32 HG2 0.21 0.11 -0.18 -0.04 2.34 2.44 1uenA18 GLU 32 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.22 1uenA18 VAL 33 H -0.03 0.78 0.36 -0.55 8.24 8.81 1uenA18 VAL 33 HA -0.21 0.18 1.04 -0.75 4.13 4.38 1uenA18 VAL 33 HB 0.27 -0.02 0.01 -0.04 2.12 2.34 1uenA18 VAL 33 HG13 0.18 0.03 -0.11 -0.04 0.97 1.03 1uenA18 VAL 33 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.66 1uenA18 HIS 34 H -0.06 0.83 0.32 -0.55 8.41 8.95 1uenA18 HIS 34 HA -0.25 0.23 1.00 -0.75 4.63 4.86 1uenA18 HIS 34 HB2 -0.06 -0.02 -0.02 -0.04 3.26 3.12 1uenA18 HIS 34 HB3 -0.20 0.04 0.04 -0.04 3.20 3.04 1uenA18 HIS 34 HD2 -0.08 0.12 -0.51 -0.04 6.97 6.45 1uenA18 HIS 34 HE1 -0.08 0.00 -0.15 -0.04 7.75 7.48 1uenA18 TRP 35 H -0.46 0.72 0.35 -0.55 7.97 8.03 1uenA18 TRP 35 HA -0.01 0.17 0.62 -0.75 4.62 4.64 1uenA18 TRP 35 HB2 -0.05 0.03 0.04 -0.04 3.23 3.21 1uenA18 TRP 35 HB3 -0.04 -0.02 -0.12 -0.04 3.23 3.00 1uenA18 TRP 35 HD1 -0.29 0.20 -0.24 -0.04 7.22 6.84 1uenA18 TRP 35 HE1 -1.74 0.02 -0.14 -0.04 10.20 8.30 1uenA18 TRP 35 HE3 -0.07 -0.08 -0.58 -0.04 7.59 6.81 1uenA18 TRP 35 HZ2 -0.19 0.13 -0.16 -0.04 7.44 7.18 1uenA18 TRP 35 HZ3 -0.17 -0.02 -0.23 -0.04 7.13 6.67 1uenA18 TRP 35 HH2 -0.41 -0.05 -0.36 -0.04 7.19 6.32 1uenA18 ASP 36 H 0.20 0.41 0.04 -0.55 8.40 8.50 1uenA18 ASP 36 HA 0.00 0.11 0.55 -0.75 4.63 4.54 1uenA18 ASP 36 HB2 0.11 -0.26 0.09 -0.04 2.71 2.62 1uenA18 ASP 36 HB3 0.07 0.11 -0.09 -0.04 2.70 2.75 1uenA18 PRO 37 HA 0.18 0.07 0.45 -0.51 4.44 4.63 1uenA18 PRO 37 HB2 0.08 0.03 0.01 -0.04 2.28 2.35 1uenA18 PRO 37 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1uenA18 PRO 37 HG2 0.02 -0.02 0.12 -0.04 2.03 2.12 1uenA18 PRO 37 HG3 -0.02 0.03 0.11 -0.04 2.03 2.10 1uenA18 PRO 37 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 1uenA18 PRO 37 HD3 -0.07 0.20 0.26 -0.04 3.65 4.00 1uenA18 VAL 38 H 0.42 0.12 0.16 -0.55 8.24 8.39 1uenA18 VAL 38 HA 0.14 0.09 0.33 -0.75 4.13 3.93 1uenA18 VAL 38 HB 0.28 -0.02 0.05 -0.04 2.12 2.39 1uenA18 VAL 38 HG13 0.18 -0.01 -0.07 -0.04 0.97 1.03 1uenA18 VAL 38 HG23 0.12 -0.01 -0.30 -0.04 0.95 0.72 1uenA18 PRO 39 HA 0.05 0.11 0.36 -0.51 4.44 4.45 1uenA18 PRO 39 HB2 0.03 -0.11 0.04 -0.04 2.28 2.20 1uenA18 PRO 39 HB3 0.04 0.11 0.12 -0.04 2.02 2.24 1uenA18 PRO 39 HG2 0.04 -0.07 0.12 -0.04 2.03 2.08 1uenA18 PRO 39 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 1uenA18 PRO 39 HD2 0.08 0.14 0.17 -0.04 3.68 4.03 1uenA18 PRO 39 HD3 0.08 0.22 0.21 -0.04 3.65 4.12 1uenA18 LEU 40 H 0.03 0.18 0.19 -0.55 8.37 8.23 1uenA18 LEU 40 HA 0.01 0.10 0.30 -0.75 4.35 4.00 1uenA18 LEU 40 HB2 0.01 -0.03 0.14 -0.04 1.64 1.72 1uenA18 LEU 40 HB3 0.00 0.09 0.04 -0.04 1.64 1.73 1uenA18 LEU 40 HG -0.01 0.02 0.07 -0.04 1.64 1.68 1uenA18 LEU 40 HD13 0.01 0.01 0.07 -0.04 0.93 0.98 1uenA18 LEU 40 HD23 -0.03 0.01 0.04 -0.04 0.89 0.87 1uenA18 LYS 41 H 0.02 0.02 -0.31 -0.55 8.42 7.59 1uenA18 LYS 41 HA 0.02 0.13 0.46 -0.75 4.32 4.17 1uenA18 LYS 41 HB2 0.02 -0.06 0.07 -0.04 1.87 1.86 1uenA18 LYS 41 HB3 0.02 0.04 -0.04 -0.04 1.79 1.77 1uenA18 LYS 41 HG2 0.02 0.00 -0.01 -0.04 1.46 1.43 1uenA18 LYS 41 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 1uenA18 LYS 41 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1uenA18 LYS 41 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1uenA18 LYS 41 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 1uenA18 LYS 41 HE3 0.01 0.05 0.03 -0.04 2.99 3.04 1uenA18 SER 42 H 0.03 0.35 -0.23 -0.55 8.46 8.06 1uenA18 SER 42 HA 0.02 0.06 0.40 -0.75 4.49 4.22 1uenA18 SER 42 HB2 0.03 -0.15 0.16 -0.04 3.95 3.95 1uenA18 SER 42 HB3 0.03 -0.05 0.09 -0.04 3.93 3.96 1uenA18 ILE 43 H 0.01 0.21 -0.39 -0.55 8.25 7.54 1uenA18 ILE 43 HA -0.01 -0.03 0.36 -0.75 4.18 3.74 1uenA18 ILE 43 HB -0.01 0.25 0.01 -0.04 1.89 2.10 1uenA18 ILE 43 HG12 -0.04 -0.04 -0.10 -0.04 1.49 1.27 1uenA18 ILE 43 HG13 0.00 0.10 -0.16 -0.04 1.21 1.11 1uenA18 ILE 43 HG23 -0.04 -0.07 -0.37 -0.04 0.93 0.41 1uenA18 ILE 43 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 1uenA18 ARG 44 H 0.01 0.28 -0.29 -0.55 8.46 7.91 1uenA18 ARG 44 HA 0.02 -0.03 0.36 -0.75 4.34 3.93 1uenA18 ARG 44 HB2 0.01 0.24 -0.14 -0.04 1.90 1.97 1uenA18 ARG 44 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 1uenA18 ARG 44 HG2 0.01 0.06 0.00 -0.04 1.67 1.70 1uenA18 ARG 44 HG3 0.01 0.01 -0.35 -0.04 1.67 1.30 1uenA18 ARG 44 HD2 0.01 -0.11 -0.06 -0.04 3.22 3.02 1uenA18 ARG 44 HD3 0.01 0.12 -0.17 -0.04 3.22 3.14 1uenA18 GLY 45 H 0.02 0.70 0.13 -0.55 8.43 8.73 1uenA18 GLY 45 HA2 0.04 0.01 0.47 -0.51 4.01 4.02 1uenA18 GLY 45 HA3 0.04 -0.08 0.33 -0.51 4.01 3.79 1uenA18 HIS 46 H 0.13 0.02 0.16 -0.55 8.41 8.17 1uenA18 HIS 46 HA 0.00 0.13 0.70 -0.75 4.63 4.70 1uenA18 HIS 46 HB2 0.00 -0.00 0.13 -0.04 3.26 3.35 1uenA18 HIS 46 HB3 0.00 -0.03 0.02 -0.04 3.20 3.16 1uenA18 HIS 46 HD2 0.01 0.10 -0.07 -0.04 6.97 6.96 1uenA18 HIS 46 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 1uenA18 LEU 47 H -0.35 0.13 0.15 -0.55 8.37 7.75 1uenA18 LEU 47 HA -0.09 0.14 0.55 -0.75 4.35 4.19 1uenA18 LEU 47 HB2 -0.12 0.05 0.14 -0.04 1.64 1.66 1uenA18 LEU 47 HB3 -0.19 -0.03 0.14 -0.04 1.64 1.52 1uenA18 LEU 47 HG -0.03 0.04 0.01 -0.04 1.64 1.63 1uenA18 LEU 47 HD13 0.02 -0.03 -0.26 -0.04 0.93 0.61 1uenA18 LEU 47 HD23 -0.24 -0.01 0.16 -0.04 0.89 0.75 1uenA18 GLN 48 H -0.06 0.49 0.36 -0.55 8.47 8.71 1uenA18 GLN 48 HA 0.05 0.12 0.73 -0.75 4.36 4.51 1uenA18 GLN 48 HB2 -0.02 0.08 -0.28 -0.04 2.15 1.89 1uenA18 GLN 48 HB3 0.01 -0.03 -0.11 -0.04 2.02 1.85 1uenA18 GLN 48 HG2 0.04 -0.03 -0.37 -0.04 2.40 2.00 1uenA18 GLN 48 HG3 0.02 0.16 -0.33 -0.04 2.39 2.19 1uenA18 GLN 48 HE21 0.04 -0.05 -0.19 -0.04 6.97 6.73 1uenA18 GLN 48 HE22 0.04 -0.02 -0.07 -0.04 7.69 7.60 1uenA18 GLY 49 H -0.10 0.29 0.26 -0.55 8.43 8.33 1uenA18 GLY 49 HA2 0.13 -0.15 0.44 -0.51 4.01 3.92 1uenA18 GLY 49 HA3 0.10 0.15 0.66 -0.51 4.01 4.42 1uenA18 TYR 50 H 0.32 0.55 0.27 -0.55 8.29 8.87 1uenA18 TYR 50 HA 0.04 0.18 0.87 -0.75 4.56 4.89 1uenA18 TYR 50 HB2 0.27 0.00 0.01 -0.04 3.06 3.30 1uenA18 TYR 50 HB3 -0.19 0.01 -0.01 -0.04 2.98 2.75 1uenA18 TYR 50 HD2 0.11 -0.00 -0.18 -0.04 7.15 7.04 1uenA18 TYR 50 HE2 0.20 -0.05 -0.10 -0.04 6.85 6.86 1uenA18 ARG 51 H 0.08 0.78 0.22 -0.55 8.46 8.99 1uenA18 ARG 51 HA -0.05 0.25 1.02 -0.75 4.34 4.80 1uenA18 ARG 51 HB2 0.01 -0.05 -0.14 -0.04 1.90 1.67 1uenA18 ARG 51 HB3 0.11 -0.02 0.06 -0.04 1.80 1.91 1uenA18 ARG 51 HG2 -0.43 0.01 -0.14 -0.04 1.67 1.07 1uenA18 ARG 51 HG3 -0.20 0.11 0.06 -0.04 1.67 1.60 1uenA18 ARG 51 HD2 0.11 -0.01 -0.08 -0.04 3.22 3.20 1uenA18 ARG 51 HD3 -0.15 -0.01 -0.07 -0.04 3.22 2.95 1uenA18 ILE 52 H -0.05 0.47 0.15 -0.55 8.25 8.26 1uenA18 ILE 52 HA 0.03 0.22 1.08 -0.75 4.18 4.76 1uenA18 ILE 52 HB 0.18 -0.07 -0.03 -0.04 1.89 1.93 1uenA18 ILE 52 HG12 -0.24 0.05 -0.07 -0.04 1.49 1.19 1uenA18 ILE 52 HG13 -0.10 -0.07 -0.20 -0.04 1.21 0.79 1uenA18 ILE 52 HG23 0.18 0.00 -0.25 -0.04 0.93 0.82 1uenA18 ILE 52 HD13 -0.01 -0.00 -0.23 -0.04 0.88 0.60 1uenA18 TYR 53 H 0.21 0.51 0.22 -0.55 8.29 8.68 1uenA18 TYR 53 HA 0.04 0.23 0.88 -0.75 4.56 4.96 1uenA18 TYR 53 HB2 0.10 -0.05 0.06 -0.04 3.06 3.13 1uenA18 TYR 53 HB3 0.22 0.03 -0.04 -0.04 2.98 3.15 1uenA18 TYR 53 HD2 0.05 0.04 -0.14 -0.04 7.15 7.05 1uenA18 TYR 53 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.71 1uenA18 TYR 54 H -0.10 0.32 0.09 -0.55 8.29 8.06 1uenA18 TYR 54 HA -0.19 0.31 0.97 -0.75 4.56 4.89 1uenA18 TYR 54 HB2 -0.10 0.09 0.07 -0.04 3.06 3.07 1uenA18 TYR 54 HB3 -0.01 -0.10 -0.17 -0.04 2.98 2.67 1uenA18 TYR 54 HD2 0.06 -0.01 -0.31 -0.04 7.15 6.85 1uenA18 TYR 54 HE2 0.03 0.01 -0.17 -0.04 6.85 6.68 1uenA18 TRP 55 H -0.14 0.63 0.39 -0.55 7.97 8.30 1uenA18 TRP 55 HA 0.13 0.08 0.51 -0.75 4.62 4.58 1uenA18 TRP 55 HB2 0.03 0.04 0.14 -0.04 3.23 3.41 1uenA18 TRP 55 HB3 0.02 0.03 0.16 -0.04 3.23 3.40 1uenA18 TRP 55 HD1 -0.02 0.30 -0.27 -0.04 7.22 7.18 1uenA18 TRP 55 HE1 -0.04 -0.03 -0.10 -0.04 10.20 9.98 1uenA18 TRP 55 HE3 0.05 0.01 -0.43 -0.04 7.59 7.19 1uenA18 TRP 55 HZ2 -0.02 -0.02 -0.08 -0.04 7.44 7.28 1uenA18 TRP 55 HZ3 0.04 0.01 -0.20 -0.04 7.13 6.94 1uenA18 TRP 55 HH2 -0.01 -0.00 -0.11 -0.04 7.19 7.03 1uenA18 LYS 56 H 0.33 0.15 0.20 -0.55 8.42 8.55 1uenA18 LYS 56 HA -0.43 0.14 0.69 -0.75 4.32 3.96 1uenA18 LYS 56 HB2 0.17 -0.01 0.15 -0.04 1.87 2.13 1uenA18 LYS 56 HB3 0.09 -0.04 0.15 -0.04 1.79 1.95 1uenA18 LYS 56 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 1uenA18 LYS 56 HG3 -0.14 0.04 -0.21 -0.04 1.46 1.11 1uenA18 LYS 56 HD2 -0.74 0.13 0.05 -0.04 1.69 1.10 1uenA18 LYS 56 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.59 1uenA18 LYS 56 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.85 1uenA18 LYS 56 HE3 -0.04 0.06 -0.06 -0.04 2.99 2.92 1uenA18 THR 57 H -0.38 0.76 0.28 -0.55 8.28 8.40 1uenA18 THR 57 HA 0.07 0.13 0.77 -0.75 4.39 4.59 1uenA18 THR 57 HB -0.23 -0.07 -0.30 -0.04 4.32 3.69 1uenA18 THR 57 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.00 1uenA18 GLN 58 H 0.01 0.21 -0.07 -0.55 8.47 8.08 1uenA18 GLN 58 HA -0.03 0.03 0.62 -0.75 4.36 4.23 1uenA18 GLN 58 HB2 -0.02 0.05 -0.04 -0.04 2.15 2.09 1uenA18 GLN 58 HB3 -0.07 0.12 -0.05 -0.04 2.02 1.98 1uenA18 GLN 58 HG2 -0.01 -0.06 -0.26 -0.04 2.40 2.02 1uenA18 GLN 58 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.35 1uenA18 GLN 58 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 1uenA18 GLN 58 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1uenA18 SER 59 H 0.00 0.14 0.06 -0.55 8.46 8.11 1uenA18 SER 59 HA 0.01 0.06 0.61 -0.75 4.49 4.41 1uenA18 SER 59 HB2 -0.00 0.02 0.16 -0.04 3.95 4.08 1uenA18 SER 59 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 1uenA18 SER 60 H -0.00 0.31 0.16 -0.55 8.46 8.37 1uenA18 SER 60 HA -0.00 0.02 0.23 -0.75 4.49 3.99 1uenA18 SER 60 HB2 -0.00 0.05 -0.09 -0.04 3.95 3.86 1uenA18 SER 60 HB3 -0.00 0.02 -0.20 -0.04 3.93 3.71 1uenA18 SER 61 H -0.00 0.14 0.03 -0.55 8.46 8.08 1uenA18 SER 61 HA -0.01 0.07 0.59 -0.75 4.49 4.39 1uenA18 SER 61 HB2 -0.00 0.00 0.18 -0.04 3.95 4.09 1uenA18 SER 61 HB3 -0.01 0.01 0.04 -0.04 3.93 3.94 1uenA18 LYS 62 H -0.02 0.28 0.08 -0.55 8.42 8.21 1uenA18 LYS 62 HA -0.01 0.05 0.77 -0.75 4.32 4.38 1uenA18 LYS 62 HB2 -0.02 0.07 -0.25 -0.04 1.87 1.64 1uenA18 LYS 62 HB3 -0.03 0.07 0.05 -0.04 1.79 1.83 1uenA18 LYS 62 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 1uenA18 LYS 62 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.39 1uenA18 LYS 62 HD2 -0.01 0.11 0.02 -0.04 1.69 1.77 1uenA18 LYS 62 HD3 -0.00 -0.04 -0.16 -0.04 1.68 1.44 1uenA18 LYS 62 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1uenA18 LYS 62 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1uenA18 ARG 63 H -0.02 0.12 0.02 -0.55 8.46 8.03 1uenA18 ARG 63 HA -0.03 0.11 0.44 -0.75 4.34 4.11 1uenA18 ARG 63 HB2 -0.01 0.00 0.05 -0.04 1.90 1.90 1uenA18 ARG 63 HB3 -0.01 -0.05 0.11 -0.04 1.80 1.81 1uenA18 ARG 63 HG2 -0.02 0.02 -0.00 -0.04 1.67 1.63 1uenA18 ARG 63 HG3 -0.01 -0.00 -0.02 -0.04 1.67 1.60 1uenA18 ARG 63 HD2 -0.01 -0.01 -0.08 -0.04 3.22 3.07 1uenA18 ARG 63 HD3 -0.02 0.01 -0.40 -0.04 3.22 2.77 1uenA18 ASN 64 H -0.02 0.03 0.04 -0.55 8.53 8.04 1uenA18 ASN 64 HA -0.02 -0.00 0.37 -0.75 4.76 4.35 1uenA18 ASN 64 HB2 -0.01 -0.03 0.10 -0.04 2.88 2.89 1uenA18 ASN 64 HB3 -0.01 0.01 0.16 -0.04 2.79 2.91 1uenA18 ASN 64 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.94 1uenA18 ASN 64 HD22 0.00 -0.02 -0.09 -0.04 7.74 7.59 1uenA18 ARG 65 H -0.05 0.09 0.18 -0.55 8.46 8.13 1uenA18 ARG 65 HA -0.14 -0.07 0.39 -0.75 4.34 3.77 1uenA18 ARG 65 HB2 0.00 -0.07 -0.12 -0.04 1.90 1.67 1uenA18 ARG 65 HB3 -0.03 0.15 0.14 -0.04 1.80 2.02 1uenA18 ARG 65 HG2 -0.01 -0.00 -0.15 -0.04 1.67 1.47 1uenA18 ARG 65 HG3 0.17 -0.03 0.00 -0.04 1.67 1.77 1uenA18 ARG 65 HD2 0.07 -0.02 -0.03 -0.04 3.22 3.19 1uenA18 ARG 65 HD3 0.05 0.02 -0.03 -0.04 3.22 3.22 1uenA18 ARG 66 H -0.57 0.12 0.02 -0.55 8.46 7.48 1uenA18 ARG 66 HA -0.19 0.15 0.73 -0.75 4.34 4.28 1uenA18 ARG 66 HB2 -0.12 0.21 -0.21 -0.04 1.90 1.74 1uenA18 ARG 66 HB3 -0.16 -0.08 0.13 -0.04 1.80 1.65 1uenA18 ARG 66 HG2 -0.10 -0.06 -0.13 -0.04 1.67 1.35 1uenA18 ARG 66 HG3 -0.08 0.04 0.03 -0.04 1.67 1.62 1uenA18 ARG 66 HD2 -0.04 0.01 0.06 -0.04 3.22 3.20 1uenA18 ARG 66 HD3 -0.06 0.19 0.07 -0.04 3.22 3.38 1uenA18 HIS 67 H -0.15 0.22 0.10 -0.55 8.41 8.03 1uenA18 HIS 67 HA -0.05 0.18 0.76 -0.75 4.63 4.77 1uenA18 HIS 67 HB2 -0.02 0.01 -0.04 -0.04 3.26 3.17 1uenA18 HIS 67 HB3 -0.04 -0.00 0.12 -0.04 3.20 3.23 1uenA18 HIS 67 HD2 -0.01 0.04 -0.11 -0.04 6.97 6.84 1uenA18 HIS 67 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 1uenA18 ILE 68 H 0.04 0.26 0.14 -0.55 8.25 8.14 1uenA18 ILE 68 HA 0.01 0.14 0.80 -0.75 4.18 4.37 1uenA18 ILE 68 HB -0.18 -0.03 0.02 -0.04 1.89 1.66 1uenA18 ILE 68 HG12 -0.04 0.12 -0.11 -0.04 1.49 1.42 1uenA18 ILE 68 HG13 -0.07 -0.10 -0.55 -0.04 1.21 0.45 1uenA18 ILE 68 HG23 -0.27 0.01 -0.24 -0.04 0.93 0.39 1uenA18 ILE 68 HD13 -0.20 0.00 -0.08 -0.04 0.88 0.56 1uenA18 GLU 69 H 0.04 0.22 0.12 -0.55 8.60 8.43 1uenA18 GLU 69 HA -0.00 0.12 0.81 -0.75 4.29 4.46 1uenA18 GLU 69 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 1uenA18 GLU 69 HB3 0.07 -0.02 0.19 -0.04 1.99 2.19 1uenA18 GLU 69 HG2 0.03 -0.03 -0.23 -0.04 2.34 2.06 1uenA18 GLU 69 HG3 0.01 0.08 -0.13 -0.04 2.34 2.26 1uenA18 LYS 70 H -0.02 0.22 0.06 -0.55 8.42 8.12 1uenA18 LYS 70 HA 0.16 0.17 0.88 -0.75 4.32 4.79 1uenA18 LYS 70 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 1uenA18 LYS 70 HB3 0.13 0.08 0.02 -0.04 1.79 1.98 1uenA18 LYS 70 HG2 -0.38 0.02 -0.09 -0.04 1.46 0.97 1uenA18 LYS 70 HG3 -0.23 -0.01 -0.08 -0.04 1.46 1.10 1uenA18 LYS 70 HD2 -0.16 -0.01 -0.02 -0.04 1.69 1.46 1uenA18 LYS 70 HD3 -0.35 0.02 -0.07 -0.04 1.68 1.25 1uenA18 LYS 70 HE2 -0.95 -0.00 -0.07 -0.04 2.99 1.93 1uenA18 LYS 70 HE3 -0.37 -0.01 -0.03 -0.04 2.99 2.54 1uenA18 LYS 71 H -0.08 0.53 0.28 -0.55 8.42 8.59 1uenA18 LYS 71 HA -0.15 0.08 0.68 -0.75 4.32 4.18 1uenA18 LYS 71 HB2 -0.28 -0.00 0.05 -0.04 1.87 1.60 1uenA18 LYS 71 HB3 -1.28 -0.02 -0.02 -0.04 1.79 0.43 1uenA18 LYS 71 HG2 -0.23 0.07 0.04 -0.04 1.46 1.30 1uenA18 LYS 71 HG3 -0.13 -0.02 0.10 -0.04 1.46 1.38 1uenA18 LYS 71 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.62 1uenA18 LYS 71 HD3 0.12 0.00 -0.04 -0.04 1.68 1.72 1uenA18 LYS 71 HE2 0.15 0.04 0.00 -0.04 2.99 3.14 1uenA18 LYS 71 HE3 0.04 -0.03 0.02 -0.04 2.99 2.98 1uenA18 ILE 72 H -0.23 0.21 0.21 -0.55 8.25 7.90 1uenA18 ILE 72 HA -0.45 0.24 0.88 -0.75 4.18 4.10 1uenA18 ILE 72 HB -0.20 -0.05 0.05 -0.04 1.89 1.65 1uenA18 ILE 72 HG12 -0.47 -0.02 -0.08 -0.04 1.49 0.89 1uenA18 ILE 72 HG13 -0.41 0.23 -0.33 -0.04 1.21 0.66 1uenA18 ILE 72 HG23 -0.38 0.00 -0.09 -0.04 0.93 0.42 1uenA18 ILE 72 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.64 1uenA18 LEU 73 H -0.23 0.67 0.35 -0.55 8.37 8.61 1uenA18 LEU 73 HA -0.13 0.13 0.81 -0.75 4.35 4.41 1uenA18 LEU 73 HB2 0.28 -0.02 -0.16 -0.04 1.64 1.70 1uenA18 LEU 73 HB3 0.07 -0.08 -0.03 -0.04 1.64 1.56 1uenA18 LEU 73 HG -0.38 0.00 0.00 -0.04 1.64 1.22 1uenA18 LEU 73 HD13 0.12 0.02 0.09 -0.04 0.93 1.12 1uenA18 LEU 73 HD23 0.35 0.04 -0.14 -0.04 0.89 1.11 1uenA18 THR 74 H -0.52 0.25 0.21 -0.55 8.28 7.67 1uenA18 THR 74 HA -0.23 0.26 1.00 -0.75 4.39 4.67 1uenA18 THR 74 HB -0.19 -0.02 -0.00 -0.04 4.32 4.06 1uenA18 THR 74 HG23 -0.09 -0.01 -0.12 -0.04 1.22 0.95 1uenA18 PHE 75 H 0.01 0.58 0.18 -0.55 8.34 8.56 1uenA18 PHE 75 HA 0.11 0.10 0.81 -0.75 4.62 4.89 1uenA18 PHE 75 HB2 0.34 -0.02 0.08 -0.04 3.15 3.52 1uenA18 PHE 75 HB3 0.25 0.06 0.06 -0.04 3.06 3.39 1uenA18 PHE 75 HD2 0.12 -0.00 -0.06 -0.04 7.28 7.30 1uenA18 PHE 75 HE2 0.07 -0.01 -0.07 -0.04 7.38 7.34 1uenA18 PHE 75 HZ 0.07 0.29 -0.01 -0.04 7.32 7.63 1uenA18 GLN 76 H 0.14 0.16 0.12 -0.55 8.47 8.34 1uenA18 GLN 76 HA 0.14 0.14 1.01 -0.75 4.36 4.90 1uenA18 GLN 76 HB2 0.07 0.04 0.23 -0.04 2.15 2.45 1uenA18 GLN 76 HB3 0.06 0.04 0.17 -0.04 2.02 2.25 1uenA18 GLN 76 HG2 0.09 -0.04 0.03 -0.04 2.40 2.43 1uenA18 GLN 76 HG3 0.06 0.01 -0.04 -0.04 2.39 2.38 1uenA18 GLN 76 HE21 0.03 0.03 0.03 -0.04 6.97 7.02 1uenA18 GLN 76 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1uenA18 GLY 77 H 0.10 0.25 0.11 -0.55 8.43 8.35 1uenA18 GLY 77 HA2 0.07 0.06 0.29 -0.51 4.01 3.92 1uenA18 GLY 77 HA3 0.08 0.13 0.47 -0.51 4.01 4.18 1uenA18 SER 78 H 0.19 0.05 -0.19 -0.55 8.46 7.96 1uenA18 SER 78 HA 0.44 0.04 0.18 -0.75 4.49 4.39 1uenA18 SER 78 HB2 0.10 -0.07 -0.18 -0.04 3.95 3.76 1uenA18 SER 78 HB3 0.11 0.13 0.02 -0.04 3.93 4.14 1uenA18 LYS 79 H 0.19 0.09 -0.63 -0.55 8.42 7.51 1uenA18 LYS 79 HA -0.07 0.00 0.48 -0.75 4.32 3.97 1uenA18 LYS 79 HB2 0.06 0.03 0.03 -0.04 1.87 1.94 1uenA18 LYS 79 HB3 -0.27 0.08 -0.05 -0.04 1.79 1.51 1uenA18 LYS 79 HG2 -0.06 0.02 0.03 -0.04 1.46 1.42 1uenA18 LYS 79 HG3 -0.08 0.00 0.05 -0.04 1.46 1.39 1uenA18 LYS 79 HD2 -0.43 -0.11 0.11 -0.04 1.69 1.22 1uenA18 LYS 79 HD3 -0.20 -0.03 0.05 -0.04 1.68 1.46 1uenA18 LYS 79 HE2 -0.25 -0.06 0.05 -0.04 2.99 2.68 1uenA18 LYS 79 HE3 -0.48 0.24 0.16 -0.04 2.99 2.86 1uenA18 THR 80 H -0.25 0.12 0.21 -0.55 8.28 7.82 1uenA18 THR 80 HA -1.43 0.12 0.47 -0.75 4.39 2.81 1uenA18 THR 80 HB -0.57 0.23 0.20 -0.04 4.32 4.13 1uenA18 THR 80 HG23 -0.17 0.02 0.00 -0.04 1.22 1.03 1uenA18 HIS 81 H -0.69 0.15 -0.19 -0.55 8.41 7.15 1uenA18 HIS 81 HA -1.09 0.27 0.71 -0.75 4.63 3.77 1uenA18 HIS 81 HB2 -0.15 0.06 0.08 -0.04 3.26 3.21 1uenA18 HIS 81 HB3 -0.40 0.01 -0.01 -0.04 3.20 2.75 1uenA18 HIS 81 HD2 -0.37 -0.13 -0.02 -0.04 6.97 6.40 1uenA18 HIS 81 HE1 -0.15 -0.01 -0.05 -0.04 7.75 7.50 1uenA18 GLY 82 H -0.13 0.64 0.31 -0.55 8.43 8.72 1uenA18 GLY 82 HA2 -0.56 0.08 0.65 -0.51 4.01 3.68 1uenA18 GLY 82 HA3 -1.23 0.06 0.19 -0.51 4.01 2.52 1uenA18 MET 83 H -0.21 0.17 0.19 -0.55 8.47 8.07 1uenA18 MET 83 HA -0.07 0.21 0.87 -0.75 4.52 4.78 1uenA18 MET 83 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 1uenA18 MET 83 HB3 -0.03 0.04 -0.00 -0.04 2.03 1.99 1uenA18 MET 83 HG2 -0.06 0.02 -0.18 -0.04 2.63 2.37 1uenA18 MET 83 HG3 -0.11 -0.05 -0.11 -0.04 2.56 2.25 1uenA18 MET 83 HE3 -0.03 0.01 -0.17 -0.04 2.10 1.87 1uenA18 LEU 84 H -0.08 0.61 0.22 -0.55 8.37 8.57 1uenA18 LEU 84 HA -0.04 0.18 0.66 -0.75 4.35 4.40 1uenA18 LEU 84 HB2 -0.18 -0.07 0.08 -0.04 1.64 1.43 1uenA18 LEU 84 HB3 -0.19 0.02 -0.01 -0.04 1.64 1.42 1uenA18 LEU 84 HG -0.03 -0.02 -0.18 -0.04 1.64 1.37 1uenA18 LEU 84 HD13 -0.91 0.02 -0.14 -0.04 0.93 -0.15 1uenA18 LEU 84 HD23 0.03 0.01 -0.31 -0.04 0.89 0.58 1uenA18 PRO 85 HA -0.02 0.18 0.91 -0.51 4.44 5.00 1uenA18 PRO 85 HB2 0.02 0.02 -0.01 -0.04 2.28 2.28 1uenA18 PRO 85 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 1uenA18 PRO 85 HG2 0.05 0.05 0.00 -0.04 2.03 2.09 1uenA18 PRO 85 HG3 0.06 0.02 0.02 -0.04 2.03 2.09 1uenA18 PRO 85 HD2 0.07 0.13 0.26 -0.04 3.68 4.10 1uenA18 PRO 85 HD3 0.07 0.14 -0.28 -0.04 3.65 3.54 1uenA18 GLY 86 H 0.01 0.15 0.22 -0.55 8.43 8.26 1uenA18 GLY 86 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 1uenA18 GLY 86 HA3 0.04 0.04 0.48 -0.51 4.01 4.05 1uenA18 LEU 87 H -0.02 0.32 -0.09 -0.55 8.37 8.03 1uenA18 LEU 87 HA -0.03 0.12 0.63 -0.75 4.35 4.32 1uenA18 LEU 87 HB2 -0.09 0.01 -0.25 -0.04 1.64 1.28 1uenA18 LEU 87 HB3 -0.20 0.08 -0.16 -0.04 1.64 1.32 1uenA18 LEU 87 HG -0.28 -0.03 -0.22 -0.04 1.64 1.07 1uenA18 LEU 87 HD13 -0.97 0.00 -0.12 -0.04 0.93 -0.20 1uenA18 LEU 87 HD23 -0.21 0.01 -0.55 -0.04 0.89 0.09 1uenA18 GLU 88 H 0.22 0.15 0.06 -0.55 8.60 8.49 1uenA18 GLU 88 HA 0.12 0.14 0.73 -0.75 4.29 4.53 1uenA18 GLU 88 HB2 0.24 -0.01 0.01 -0.04 2.09 2.29 1uenA18 GLU 88 HB3 0.14 0.08 0.01 -0.04 1.99 2.18 1uenA18 GLU 88 HG2 0.12 -0.00 -0.04 -0.04 2.34 2.38 1uenA18 GLU 88 HG3 0.12 0.03 -0.21 -0.04 2.34 2.24 1uenA18 PRO 89 HA 0.17 0.14 0.37 -0.51 4.44 4.61 1uenA18 PRO 89 HB2 0.14 0.10 -0.78 -0.04 2.28 1.70 1uenA18 PRO 89 HB3 0.11 -0.10 -0.11 -0.04 2.02 1.88 1uenA18 PRO 89 HG2 0.10 0.15 -0.01 -0.04 2.03 2.22 1uenA18 PRO 89 HG3 0.08 -0.14 -0.02 -0.04 2.03 1.91 1uenA18 PRO 89 HD2 0.11 0.10 0.14 -0.04 3.68 3.99 1uenA18 PRO 89 HD3 0.09 0.17 0.12 -0.04 3.65 3.99 1uenA18 PHE 90 H 0.19 0.04 -0.25 -0.55 8.34 7.77 1uenA18 PHE 90 HA 0.03 0.26 0.30 -0.75 4.62 4.46 1uenA18 PHE 90 HB2 0.03 0.03 0.08 -0.04 3.15 3.25 1uenA18 PHE 90 HB3 0.03 0.07 0.16 -0.04 3.06 3.28 1uenA18 PHE 90 HD2 0.01 0.08 0.16 -0.04 7.28 7.49 1uenA18 PHE 90 HE2 -0.00 -0.04 0.03 -0.04 7.38 7.33 1uenA18 PHE 90 HZ -0.01 -0.05 0.02 -0.04 7.32 7.25 1uenA18 SER 91 H 0.04 0.12 -0.06 -0.55 8.46 8.01 1uenA18 SER 91 HA -0.18 0.07 0.51 -0.75 4.49 4.14 1uenA18 SER 91 HB2 -0.02 0.06 -0.17 -0.04 3.95 3.79 1uenA18 SER 91 HB3 -0.30 0.05 0.12 -0.04 3.93 3.76 1uenA18 HIS 92 H -0.15 0.32 0.31 -0.55 8.41 8.34 1uenA18 HIS 92 HA -0.13 0.13 0.89 -0.75 4.63 4.77 1uenA18 HIS 92 HB2 -0.15 -0.04 0.11 -0.04 3.26 3.13 1uenA18 HIS 92 HB3 -0.18 0.01 -0.01 -0.04 3.20 2.98 1uenA18 HIS 92 HD2 -0.09 0.17 -0.16 -0.04 6.97 6.85 1uenA18 HIS 92 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.60 1uenA18 TYR 93 H -0.16 0.36 0.35 -0.55 8.29 8.29 1uenA18 TYR 93 HA -0.28 0.12 0.80 -0.75 4.56 4.44 1uenA18 TYR 93 HB2 -1.13 -0.03 -0.04 -0.04 3.06 1.82 1uenA18 TYR 93 HB3 -0.48 0.06 0.02 -0.04 2.98 2.53 1uenA18 TYR 93 HD2 -0.11 0.03 -0.35 -0.04 7.15 6.67 1uenA18 TYR 93 HE2 0.06 0.10 -0.06 -0.04 6.85 6.91 1uenA18 THR 94 H -0.51 0.60 0.30 -0.55 8.28 8.12 1uenA18 THR 94 HA -0.46 0.27 1.02 -0.75 4.39 4.46 1uenA18 THR 94 HB -1.95 -0.04 0.10 -0.04 4.32 2.39 1uenA18 THR 94 HG23 -0.47 0.01 -0.01 -0.04 1.22 0.71 1uenA18 LEU 95 H -0.26 0.68 0.29 -0.55 8.37 8.54 1uenA18 LEU 95 HA -0.13 0.30 0.82 -0.75 4.35 4.58 1uenA18 LEU 95 HB2 0.10 0.00 -0.05 -0.04 1.64 1.65 1uenA18 LEU 95 HB3 0.05 -0.04 -0.10 -0.04 1.64 1.51 1uenA18 LEU 95 HG 0.25 -0.03 -0.23 -0.04 1.64 1.59 1uenA18 LEU 95 HD13 0.12 -0.00 -0.30 -0.04 0.93 0.70 1uenA18 LEU 95 HD23 0.05 0.01 -0.37 -0.04 0.89 0.53 1uenA18 ASN 96 H 0.05 0.41 0.28 -0.55 8.53 8.72 1uenA18 ASN 96 HA -0.02 0.14 0.40 -0.75 4.76 4.52 1uenA18 ASN 96 HB2 0.01 0.04 0.04 -0.04 2.88 2.93 1uenA18 ASN 96 HB3 -0.00 0.04 -0.06 -0.04 2.79 2.73 1uenA18 ASN 96 HD21 0.12 -0.01 -0.17 -0.04 7.03 6.93 1uenA18 ASN 96 HD22 0.17 -0.03 -0.10 -0.04 7.74 7.73 1uenA18 VAL 97 H -0.05 0.25 0.19 -0.55 8.24 8.08 1uenA18 VAL 97 HA -0.17 0.14 0.86 -0.75 4.13 4.21 1uenA18 VAL 97 HB -0.27 -0.01 0.08 -0.04 2.12 1.88 1uenA18 VAL 97 HG13 -1.07 0.02 -0.17 -0.04 0.97 -0.29 1uenA18 VAL 97 HG23 -0.42 0.01 -0.19 -0.04 0.95 0.31 1uenA18 ARG 98 H 0.02 0.58 0.28 -0.55 8.46 8.79 1uenA18 ARG 98 HA 0.03 0.16 1.01 -0.75 4.34 4.79 1uenA18 ARG 98 HB2 0.14 -0.08 -0.10 -0.04 1.90 1.82 1uenA18 ARG 98 HB3 0.20 0.04 0.10 -0.04 1.80 2.10 1uenA18 ARG 98 HG2 0.04 0.07 -0.02 -0.04 1.67 1.72 1uenA18 ARG 98 HG3 0.01 0.02 -0.32 -0.04 1.67 1.34 1uenA18 ARG 98 HD2 -0.14 -0.06 -0.08 -0.04 3.22 2.90 1uenA18 ARG 98 HD3 0.07 -0.05 -0.06 -0.04 3.22 3.15 1uenA18 VAL 99 H 0.02 0.30 0.21 -0.55 8.24 8.22 1uenA18 VAL 99 HA -0.16 0.13 0.86 -0.75 4.13 4.21 1uenA18 VAL 99 HB -0.12 0.02 0.11 -0.04 2.12 2.09 1uenA18 VAL 99 HG13 0.09 0.03 0.04 -0.04 0.97 1.09 1uenA18 VAL 99 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 1uenA18 VAL 100 H -0.18 0.36 0.32 -0.55 8.24 8.19 1uenA18 VAL 100 HA -0.02 0.25 0.89 -0.75 4.13 4.50 1uenA18 VAL 100 HB -0.05 -0.07 -0.15 -0.04 2.12 1.81 1uenA18 VAL 100 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.83 1uenA18 VAL 100 HG23 0.01 0.00 -0.35 -0.04 0.95 0.58 1uenA18 ASN 101 H -0.01 0.69 0.37 -0.55 8.53 9.04 1uenA18 ASN 101 HA -0.01 0.16 0.81 -0.75 4.76 4.97 1uenA18 ASN 101 HB2 0.01 0.02 -0.01 -0.04 2.88 2.86 1uenA18 ASN 101 HB3 -0.02 0.04 -0.25 -0.04 2.79 2.51 1uenA18 ASN 101 HD21 0.00 0.58 0.12 -0.04 7.03 7.69 1uenA18 ASN 101 HD22 0.01 0.29 0.08 -0.04 7.74 8.07 1uenA18 GLY 102 H 0.05 0.31 0.20 -0.55 8.43 8.45 1uenA18 GLY 102 HA2 0.03 0.10 0.36 -0.51 4.01 3.99 1uenA18 GLY 102 HA3 0.04 -0.03 0.39 -0.51 4.01 3.89 1uenA18 LYS 103 H 0.01 -0.05 -0.60 -0.55 8.42 7.24 1uenA18 LYS 103 HA 0.01 0.16 0.81 -0.75 4.32 4.55 1uenA18 LYS 103 HB2 0.01 -0.02 -0.18 -0.04 1.87 1.64 1uenA18 LYS 103 HB3 0.01 0.05 -0.21 -0.04 1.79 1.60 1uenA18 LYS 103 HG2 0.01 -0.17 -0.11 -0.04 1.46 1.14 1uenA18 LYS 103 HG3 0.01 0.07 -0.22 -0.04 1.46 1.28 1uenA18 LYS 103 HD2 0.01 0.08 0.11 -0.04 1.69 1.85 1uenA18 LYS 103 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1uenA18 LYS 103 HE2 0.01 -0.14 0.03 -0.04 2.99 2.85 1uenA18 LYS 103 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 1uenA18 GLY 104 H 0.01 0.01 0.03 -0.55 8.43 7.93 1uenA18 GLY 104 HA2 0.01 0.09 0.41 -0.51 4.01 4.00 1uenA18 GLY 104 HA3 0.00 0.07 0.38 -0.51 4.01 3.95 1uenA18 GLU 105 H 0.00 0.21 0.20 -0.55 8.60 8.47 1uenA18 GLU 105 HA 0.00 0.21 0.94 -0.75 4.29 4.69 1uenA18 GLU 105 HB2 0.01 -0.01 0.05 -0.04 2.09 2.10 1uenA18 GLU 105 HB3 0.03 0.12 0.12 -0.04 1.99 2.21 1uenA18 GLU 105 HG2 0.04 0.04 -0.09 -0.04 2.34 2.29 1uenA18 GLU 105 HG3 0.03 -0.13 -0.12 -0.04 2.34 2.08 1uenA18 GLY 106 H 0.00 0.29 0.12 -0.55 8.43 8.29 1uenA18 GLY 106 HA2 -0.00 0.21 0.68 -0.51 4.01 4.38 1uenA18 GLY 106 HA3 0.00 0.01 0.22 -0.51 4.01 3.73 1uenA18 PRO 107 HA -0.02 0.08 0.66 -0.51 4.44 4.65 1uenA18 PRO 107 HB2 0.00 0.16 0.02 -0.04 2.28 2.43 1uenA18 PRO 107 HB3 -0.01 0.01 0.11 -0.04 2.02 2.10 1uenA18 PRO 107 HG2 0.01 -0.10 -0.15 -0.04 2.03 1.75 1uenA18 PRO 107 HG3 0.00 0.11 -0.03 -0.04 2.03 2.07 1uenA18 PRO 107 HD2 0.01 0.02 -0.11 -0.04 3.68 3.55 1uenA18 PRO 107 HD3 0.00 0.23 -0.01 -0.04 3.65 3.83 1uenA18 ALA 108 H -0.01 0.13 0.17 -0.55 8.40 8.14 1uenA18 ALA 108 HA 0.01 0.12 0.96 -0.75 4.34 4.69 1uenA18 ALA 108 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.36 1uenA18 SER 109 H 0.00 0.55 0.34 -0.55 8.46 8.81 1uenA18 SER 109 HA 0.02 0.07 0.53 -0.75 4.49 4.35 1uenA18 SER 109 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 1uenA18 SER 109 HB3 0.00 0.01 0.21 -0.04 3.93 4.11 1uenA18 PRO 110 HA 0.02 0.06 0.55 -0.51 4.44 4.56 1uenA18 PRO 110 HB2 0.01 0.24 -0.02 -0.04 2.28 2.47 1uenA18 PRO 110 HB3 0.02 -0.02 0.15 -0.04 2.02 2.13 1uenA18 PRO 110 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1uenA18 PRO 110 HG3 0.02 0.02 0.11 -0.04 2.03 2.13 1uenA18 PRO 110 HD2 0.02 0.05 0.16 -0.04 3.68 3.87 1uenA18 PRO 110 HD3 0.03 0.15 0.22 -0.04 3.65 4.01 1uenA18 ASP 111 H 0.01 0.05 0.15 -0.55 8.40 8.06 1uenA18 ASP 111 HA -0.05 0.16 0.71 -0.75 4.63 4.70 1uenA18 ASP 111 HB2 -0.08 0.04 -0.03 -0.04 2.71 2.60 1uenA18 ASP 111 HB3 0.00 0.00 0.08 -0.04 2.70 2.75 1uenA18 ARG 112 H -0.09 0.72 0.43 -0.55 8.46 8.97 1uenA18 ARG 112 HA -0.01 0.10 0.60 -0.75 4.34 4.28 1uenA18 ARG 112 HB2 0.01 0.04 -0.03 -0.04 1.90 1.87 1uenA18 ARG 112 HB3 0.04 -0.00 -0.12 -0.04 1.80 1.68 1uenA18 ARG 112 HG2 0.01 0.04 -0.15 -0.04 1.67 1.53 1uenA18 ARG 112 HG3 0.03 -0.07 -0.22 -0.04 1.67 1.37 1uenA18 ARG 112 HD2 0.03 -0.05 -0.10 -0.04 3.22 3.06 1uenA18 ARG 112 HD3 0.02 -0.10 0.13 -0.04 3.22 3.23 1uenA18 VAL 113 H 0.01 0.26 0.18 -0.55 8.24 8.14 1uenA18 VAL 113 HA -0.20 0.24 0.93 -0.75 4.13 4.35 1uenA18 VAL 113 HB -0.34 0.07 0.14 -0.04 2.12 1.95 1uenA18 VAL 113 HG13 -0.21 -0.00 -0.22 -0.04 0.97 0.49 1uenA18 VAL 113 HG23 0.03 -0.02 -0.09 -0.04 0.95 0.83 1uenA18 PHE 114 H -0.17 0.46 0.22 -0.55 8.34 8.29 1uenA18 PHE 114 HA 0.05 0.07 0.34 -0.75 4.62 4.32 1uenA18 PHE 114 HB2 0.00 0.04 -0.06 -0.04 3.15 3.09 1uenA18 PHE 114 HB3 -0.03 0.10 -0.04 -0.04 3.06 3.05 1uenA18 PHE 114 HD2 -0.02 0.04 -0.42 -0.04 7.28 6.84 1uenA18 PHE 114 HE2 -0.20 0.02 -0.24 -0.04 7.38 6.92 1uenA18 PHE 114 HZ -0.36 0.01 -0.20 -0.04 7.32 6.72 1uenA18 ASN 115 H 0.19 0.17 0.12 -0.55 8.53 8.46 1uenA18 ASN 115 HA 0.11 0.14 0.93 -0.75 4.76 5.18 1uenA18 ASN 115 HB2 -0.13 0.13 0.06 -0.04 2.88 2.90 1uenA18 ASN 115 HB3 -0.19 -0.06 0.08 -0.04 2.79 2.58 1uenA18 ASN 115 HD21 -0.07 0.08 -0.03 -0.04 7.03 6.96 1uenA18 ASN 115 HD22 -0.02 -0.05 -0.01 -0.04 7.74 7.62 1uenA18 THR 116 H 0.12 0.42 0.24 -0.55 8.28 8.51 1uenA18 THR 116 HA 0.15 0.11 0.66 -0.75 4.39 4.56 1uenA18 THR 116 HB 0.15 -0.04 0.12 -0.04 4.32 4.52 1uenA18 THR 116 HG23 0.31 0.04 -0.07 -0.04 1.22 1.46 1uenA18 PRO 117 HA 0.08 0.18 0.53 -0.51 4.44 4.72 1uenA18 PRO 117 HB2 0.07 -0.09 0.22 -0.04 2.28 2.44 1uenA18 PRO 117 HB3 0.05 0.11 0.09 -0.04 2.02 2.24 1uenA18 PRO 117 HG2 0.07 -0.14 0.10 -0.04 2.03 2.02 1uenA18 PRO 117 HG3 0.05 0.08 -0.06 -0.04 2.03 2.06 1uenA18 PRO 117 HD2 0.09 0.16 0.14 -0.04 3.68 4.03 1uenA18 PRO 117 HD3 0.06 0.22 0.07 -0.04 3.65 3.96 1uenA18 GLU 118 H 0.11 0.02 0.19 -0.55 8.60 8.38 1uenA18 GLU 118 HA 0.38 0.24 0.91 -0.75 4.29 5.06 1uenA18 GLU 118 HB2 0.13 0.01 -0.06 -0.04 2.09 2.13 1uenA18 GLU 118 HB3 0.05 0.07 0.09 -0.04 1.99 2.15 1uenA18 GLU 118 HG2 -0.07 -0.00 -0.16 -0.04 2.34 2.07 1uenA18 GLU 118 HG3 -0.29 0.04 0.09 -0.04 2.34 2.15 1uenA18 GLY 119 H 0.08 -0.06 0.22 -0.55 8.43 8.12 1uenA18 GLY 119 HA2 0.05 -0.06 0.32 -0.51 4.01 3.81 1uenA18 GLY 119 HA3 0.05 0.28 0.70 -0.51 4.01 4.53 1uenA18 SER 120 H 0.03 0.19 -0.15 -0.55 8.46 7.98 1uenA18 SER 120 HA 0.00 0.08 0.13 -0.75 4.49 3.95 1uenA18 SER 120 HB2 0.01 0.18 0.43 -0.04 3.95 4.54 1uenA18 SER 120 HB3 0.01 -0.11 0.18 -0.04 3.93 3.97 1uenA18 GLY 121 H 0.01 0.18 0.12 -0.55 8.43 8.19 1uenA18 GLY 121 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 1uenA18 GLY 121 HA3 0.01 0.16 0.52 -0.51 4.01 4.19 1uenA18 PRO 122 HA 0.01 0.04 0.40 -0.51 4.44 4.38 1uenA18 PRO 122 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 1uenA18 PRO 122 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1uenA18 PRO 122 HG2 0.01 0.06 0.16 -0.04 2.03 2.22 1uenA18 PRO 122 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 1uenA18 PRO 122 HD2 0.02 0.15 0.19 -0.04 3.68 3.99 1uenA18 PRO 122 HD3 0.02 0.08 0.17 -0.04 3.65 3.87 1uenA18 SER 123 H 0.01 0.36 0.38 -0.55 8.46 8.66 1uenA18 SER 123 HA 0.01 0.10 0.64 -0.75 4.49 4.48 1uenA18 SER 123 HB2 0.01 0.06 -0.32 -0.04 3.95 3.66 1uenA18 SER 123 HB3 0.01 0.04 -0.01 -0.04 3.93 3.92 1uenA18 SER 124 H 0.00 0.18 -0.11 -0.55 8.46 7.99 1uenA18 SER 124 HA 0.00 0.08 0.27 -0.75 4.49 4.09 1uenA18 SER 124 HB2 0.00 -0.04 0.10 -0.04 3.95 3.98 1uenA18 SER 124 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1uenA18 GLY 125 H 0.00 0.19 -0.03 -0.55 8.43 8.04 1uenA18 GLY 125 HA2 0.00 0.17 0.55 -0.51 4.01 4.22 1uenA18 GLY 125 HA3 0.00 0.06 0.19 -0.51 4.01 3.75