============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 2 1.000 -3.759 -12.845 -19.936 -99.200 -91.000 PHE 10 1.000 -10.482 -10.400 -26.581 -99.200 -91.000 PHE 32 1.000 -19.442 1.119 -16.768 -99.200 -91.000 HIS 35 0.900 -8.137 -0.997 -18.721 -99.200 -91.000 HIS 39 0.900 -0.435 -7.771 -10.311 -99.200 -91.000 PHE 47 1.000 -7.099 -2.787 -14.381 -99.200 -91.000 HIS 64 0.900 -21.692 -0.090 -3.922 -99.200 -91.000 PHE 67 1.000 -18.174 -11.416 4.973 -99.200 -91.000 TRP 78 1.040 -8.402 7.556 -4.931 -99.200 -91.000 TRP6 78 1.020 -10.157 8.765 -5.955 -99.200 -91.000 HIS 84 0.900 -8.033 6.468 -12.286 -99.200 -91.000 TRP 88 1.040 -9.667 -4.490 -7.223 -99.200 -91.000 TRP6 88 1.020 -9.078 -6.541 -6.184 -99.200 -91.000 TYR 102 0.840 -20.941 -14.338 -20.366 -99.200 -91.000 PHE 127 1.000 -12.989 14.944 -31.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n5bD1 SER 3 HA 0.03 0.00 0.18 -0.75 4.49 3.95 1n5bD1 SER 3 HB2 0.04 0.06 0.03 -0.04 3.95 4.04 1n5bD1 SER 3 HB3 0.07 -0.03 -0.03 -0.04 3.93 3.90 1n5bD1 PHE 4 H 0.19 0.27 0.13 -0.55 8.34 8.38 1n5bD1 PHE 4 HA 0.01 0.09 0.48 -0.75 4.62 4.44 1n5bD1 PHE 4 HB2 0.01 0.00 0.13 -0.04 3.15 3.25 1n5bD1 PHE 4 HB3 -0.01 0.02 0.14 -0.04 3.06 3.18 1n5bD1 PHE 4 HD2 -0.00 -0.01 -0.05 -0.04 7.28 7.18 1n5bD1 PHE 4 HE2 -0.01 0.14 -0.13 -0.04 7.38 7.34 1n5bD1 PHE 4 HZ -0.01 0.13 -0.19 -0.04 7.32 7.21 1n5bD1 GLU 5 H 0.05 0.20 -0.03 -0.55 8.60 8.27 1n5bD1 GLU 5 HA -0.29 0.12 0.44 -0.75 4.29 3.80 1n5bD1 GLU 5 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1n5bD1 GLU 5 HB3 -0.07 0.05 -0.05 -0.04 1.99 1.87 1n5bD1 GLU 5 HG2 -0.04 0.05 0.02 -0.04 2.34 2.33 1n5bD1 GLU 5 HG3 -0.06 0.04 0.02 -0.04 2.34 2.29 1n5bD1 GLN 6 H -0.03 0.11 -0.43 -0.55 8.47 7.57 1n5bD1 GLN 6 HA -0.04 0.05 0.33 -0.75 4.36 3.95 1n5bD1 GLN 6 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 1n5bD1 GLN 6 HB3 -0.00 0.22 0.01 -0.04 2.02 2.21 1n5bD1 GLN 6 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.31 1n5bD1 GLN 6 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 1n5bD1 GLN 6 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1n5bD1 GLN 6 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.58 1n5bD1 ALA 7 H -0.12 0.22 -0.79 -0.55 8.40 7.16 1n5bD1 ALA 7 HA -0.03 0.09 0.74 -0.75 4.34 4.39 1n5bD1 ALA 7 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1n5bD1 ILE 8 H -0.39 0.60 0.13 -0.55 8.25 8.04 1n5bD1 ILE 8 HA -0.17 0.03 0.42 -0.75 4.18 3.71 1n5bD1 ILE 8 HB -0.56 0.00 0.11 -0.04 1.89 1.41 1n5bD1 ILE 8 HG12 -1.29 0.08 0.02 -0.04 1.49 0.25 1n5bD1 ILE 8 HG13 -1.03 0.05 -0.07 -0.04 1.21 0.12 1n5bD1 ILE 8 HG23 -0.63 0.01 -0.15 -0.04 0.93 0.12 1n5bD1 ILE 8 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.60 1n5bD1 THR 9 H -0.18 0.70 -0.10 -0.55 8.28 8.16 1n5bD1 THR 9 HA -0.11 0.06 0.39 -0.75 4.39 3.97 1n5bD1 THR 9 HB -0.06 -0.02 0.04 -0.04 4.32 4.25 1n5bD1 THR 9 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 1n5bD1 GLN 10 H -0.03 0.22 -0.37 -0.55 8.47 7.74 1n5bD1 GLN 10 HA 0.01 0.03 0.37 -0.75 4.36 4.02 1n5bD1 GLN 10 HB2 -0.00 0.08 0.12 -0.04 2.15 2.30 1n5bD1 GLN 10 HB3 0.00 0.10 0.13 -0.04 2.02 2.22 1n5bD1 GLN 10 HG2 0.02 -0.01 -0.27 -0.04 2.40 2.10 1n5bD1 GLN 10 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 1n5bD1 GLN 10 HE21 0.01 -0.07 -0.05 -0.04 6.97 6.82 1n5bD1 GLN 10 HE22 0.00 0.07 0.03 -0.04 7.69 7.76 1n5bD1 LEU 11 H 0.04 0.51 -0.13 -0.55 8.37 8.25 1n5bD1 LEU 11 HA 0.09 -0.02 0.34 -0.75 4.35 4.01 1n5bD1 LEU 11 HB2 0.08 -0.05 0.02 -0.04 1.64 1.65 1n5bD1 LEU 11 HB3 0.16 0.08 0.07 -0.04 1.64 1.92 1n5bD1 LEU 11 HG 0.11 0.05 -0.41 -0.04 1.64 1.35 1n5bD1 LEU 11 HD13 0.10 -0.03 -0.21 -0.04 0.93 0.74 1n5bD1 LEU 11 HD23 0.12 0.00 -0.14 -0.04 0.89 0.84 1n5bD1 PHE 12 H 0.33 0.55 -0.23 -0.55 8.34 8.44 1n5bD1 PHE 12 HA -0.01 0.01 0.33 -0.75 4.62 4.19 1n5bD1 PHE 12 HB2 -0.04 0.16 0.13 -0.04 3.15 3.37 1n5bD1 PHE 12 HB3 -0.02 0.20 -0.08 -0.04 3.06 3.11 1n5bD1 PHE 12 HD2 -0.03 0.04 -0.11 -0.04 7.28 7.13 1n5bD1 PHE 12 HE2 -0.03 -0.03 -0.05 -0.04 7.38 7.23 1n5bD1 PHE 12 HZ -0.03 0.10 -0.03 -0.04 7.32 7.32 1n5bD1 GLN 13 H 0.11 0.37 -0.42 -0.55 8.47 7.99 1n5bD1 GLN 13 HA 0.05 0.01 0.57 -0.75 4.36 4.24 1n5bD1 GLN 13 HB2 0.03 0.12 0.21 -0.04 2.15 2.47 1n5bD1 GLN 13 HB3 0.02 -0.08 0.05 -0.04 2.02 1.97 1n5bD1 GLN 13 HG2 0.04 -0.08 0.02 -0.04 2.40 2.34 1n5bD1 GLN 13 HG3 0.05 0.53 0.13 -0.04 2.39 3.05 1n5bD1 GLN 13 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.84 1n5bD1 GLN 13 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1n5bD1 GLN 14 H 0.04 0.61 0.09 -0.55 8.47 8.66 1n5bD1 GLN 14 HA -0.01 -0.01 0.35 -0.75 4.36 3.93 1n5bD1 GLN 14 HB2 0.06 0.09 0.15 -0.04 2.15 2.41 1n5bD1 GLN 14 HB3 -0.02 -0.05 0.08 -0.04 2.02 1.98 1n5bD1 GLN 14 HG2 -0.04 -0.04 0.07 -0.04 2.40 2.35 1n5bD1 GLN 14 HG3 0.01 0.08 0.07 -0.04 2.39 2.51 1n5bD1 GLN 14 HE21 -0.07 0.33 0.17 -0.04 6.97 7.36 1n5bD1 GLN 14 HE22 -0.09 -0.06 0.05 -0.04 7.69 7.55 1n5bD1 LEU 15 H 0.01 0.21 -0.80 -0.55 8.37 7.24 1n5bD1 LEU 15 HA 0.02 0.12 0.78 -0.75 4.35 4.51 1n5bD1 LEU 15 HB2 -0.14 0.05 -0.10 -0.04 1.64 1.41 1n5bD1 LEU 15 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.52 1n5bD1 LEU 15 HG 0.04 0.29 -0.10 -0.04 1.64 1.83 1n5bD1 LEU 15 HD13 -0.12 -0.03 -0.15 -0.04 0.93 0.59 1n5bD1 LEU 15 HD23 0.14 -0.01 -0.14 -0.04 0.89 0.84 1n5bD1 SER 16 H -0.00 0.48 -0.21 -0.55 8.46 8.19 1n5bD1 SER 16 HA -0.00 -0.02 0.37 -0.75 4.49 4.09 1n5bD1 SER 16 HB2 -0.02 0.27 0.31 -0.04 3.95 4.47 1n5bD1 SER 16 HB3 -0.01 -0.11 0.19 -0.04 3.93 3.95 1n5bD1 LEU 17 H 0.01 0.63 0.21 -0.55 8.37 8.67 1n5bD1 LEU 17 HA -0.03 0.07 0.84 -0.75 4.35 4.48 1n5bD1 LEU 17 HB2 -0.24 -0.04 0.09 -0.04 1.64 1.41 1n5bD1 LEU 17 HB3 -0.16 -0.00 -0.01 -0.04 1.64 1.43 1n5bD1 LEU 17 HG -0.22 0.02 -0.56 -0.04 1.64 0.84 1n5bD1 LEU 17 HD13 -0.82 -0.03 -0.06 -0.04 0.93 -0.02 1n5bD1 LEU 17 HD23 -0.14 0.05 -0.00 -0.04 0.89 0.76 1n5bD1 SER 18 H 0.04 0.11 0.07 -0.55 8.46 8.14 1n5bD1 SER 18 HA 0.06 -0.00 0.36 -0.75 4.49 4.15 1n5bD1 SER 18 HB2 0.05 -0.01 0.06 -0.04 3.95 4.01 1n5bD1 SER 18 HB3 0.04 0.02 -0.07 -0.04 3.93 3.88 1n5bD1 ILE 19 H 0.05 0.06 0.13 -0.55 8.25 7.94 1n5bD1 ILE 19 HA 0.01 0.18 0.54 -0.75 4.18 4.16 1n5bD1 ILE 19 HB -0.01 -0.07 0.13 -0.04 1.89 1.90 1n5bD1 ILE 19 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.41 1n5bD1 ILE 19 HG13 0.04 0.11 0.02 -0.04 1.21 1.33 1n5bD1 ILE 19 HG23 -0.09 0.03 -0.14 -0.04 0.93 0.68 1n5bD1 ILE 19 HD13 0.05 -0.03 0.06 -0.04 0.88 0.91 1n5bD1 PRO 20 HA -0.00 0.00 0.37 -0.51 4.44 4.30 1n5bD1 PRO 20 HB2 -0.07 -0.03 -0.14 -0.04 2.28 2.00 1n5bD1 PRO 20 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 1n5bD1 PRO 20 HG2 -0.03 0.03 0.07 -0.04 2.03 2.05 1n5bD1 PRO 20 HG3 0.05 0.07 0.05 -0.04 2.03 2.15 1n5bD1 PRO 20 HD2 -0.26 0.02 0.16 -0.04 3.68 3.56 1n5bD1 PRO 20 HD3 0.05 0.50 0.35 -0.04 3.65 4.52 1n5bD1 ASP 21 H -0.01 0.13 0.15 -0.55 8.40 8.12 1n5bD1 ASP 21 HA -0.02 0.14 0.45 -0.75 4.63 4.45 1n5bD1 ASP 21 HB2 -0.01 0.01 0.13 -0.04 2.71 2.81 1n5bD1 ASP 21 HB3 -0.01 -0.01 0.01 -0.04 2.70 2.66 1n5bD1 THR 22 H -0.02 0.04 -0.48 -0.55 8.28 7.27 1n5bD1 THR 22 HA -0.01 0.19 0.77 -0.75 4.39 4.59 1n5bD1 THR 22 HB -0.00 -0.03 0.11 -0.04 4.32 4.36 1n5bD1 THR 22 HG23 0.00 0.00 -0.12 -0.04 1.22 1.07 1n5bD1 ILE 23 H -0.03 0.19 -0.13 -0.55 8.25 7.73 1n5bD1 ILE 23 HA -0.06 0.05 0.56 -0.75 4.18 3.98 1n5bD1 ILE 23 HB -0.04 -0.07 0.11 -0.04 1.89 1.85 1n5bD1 ILE 23 HG12 -0.20 0.02 -0.05 -0.04 1.49 1.22 1n5bD1 ILE 23 HG13 -0.09 0.10 -0.11 -0.04 1.21 1.07 1n5bD1 ILE 23 HG23 -0.10 0.04 -0.15 -0.04 0.93 0.68 1n5bD1 ILE 23 HD13 -0.18 -0.03 -0.03 -0.04 0.88 0.59 1n5bD1 GLU 24 H 0.01 0.13 0.17 -0.55 8.60 8.36 1n5bD1 GLU 24 HA 0.03 0.05 0.34 -0.75 4.29 3.96 1n5bD1 GLU 24 HB2 0.04 0.10 0.09 -0.04 2.09 2.27 1n5bD1 GLU 24 HB3 0.03 -0.05 0.15 -0.04 1.99 2.08 1n5bD1 GLU 24 HG2 0.02 -0.01 0.08 -0.04 2.34 2.39 1n5bD1 GLU 24 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1n5bD1 PRO 25 HA -0.01 0.05 0.49 -0.51 4.44 4.46 1n5bD1 PRO 25 HB2 -0.07 0.03 0.04 -0.04 2.28 2.24 1n5bD1 PRO 25 HB3 -0.03 0.01 0.14 -0.04 2.02 2.09 1n5bD1 PRO 25 HG2 -0.00 -0.02 0.14 -0.04 2.03 2.10 1n5bD1 PRO 25 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 1n5bD1 PRO 25 HD2 0.02 0.10 0.24 -0.04 3.68 3.99 1n5bD1 PRO 25 HD3 0.01 0.12 0.19 -0.04 3.65 3.93 1n5bD1 VAL 26 H 0.03 0.11 -0.07 -0.55 8.24 7.77 1n5bD1 VAL 26 HA 0.05 0.28 0.91 -0.75 4.13 4.62 1n5bD1 VAL 26 HB 0.06 -0.06 0.07 -0.04 2.12 2.15 1n5bD1 VAL 26 HG13 0.10 0.01 -0.20 -0.04 0.97 0.85 1n5bD1 VAL 26 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.80 1n5bD1 ILE 27 H 0.14 0.95 0.36 -0.55 8.25 9.16 1n5bD1 ILE 27 HA 0.06 0.13 0.99 -0.75 4.18 4.61 1n5bD1 ILE 27 HB 0.12 -0.02 0.08 -0.04 1.89 2.03 1n5bD1 ILE 27 HG12 -0.02 -0.05 -0.11 -0.04 1.49 1.27 1n5bD1 ILE 27 HG13 0.19 0.05 -0.49 -0.04 1.21 0.92 1n5bD1 ILE 27 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 1n5bD1 ILE 27 HD13 -0.19 -0.01 -0.10 -0.04 0.88 0.53 1n5bD1 GLY 28 H 0.06 0.15 0.20 -0.55 8.43 8.30 1n5bD1 GLY 28 HA2 -0.16 0.35 1.04 -0.51 4.01 4.73 1n5bD1 GLY 28 HA3 -0.08 -0.03 0.30 -0.51 4.01 3.70 1n5bD1 VAL 29 H -0.13 0.68 0.24 -0.55 8.24 8.48 1n5bD1 VAL 29 HA -0.07 0.11 0.75 -0.75 4.13 4.17 1n5bD1 VAL 29 HB -0.05 -0.02 0.06 -0.04 2.12 2.07 1n5bD1 VAL 29 HG13 -0.15 -0.00 -0.22 -0.04 0.97 0.55 1n5bD1 VAL 29 HG23 0.00 -0.01 -0.31 -0.04 0.95 0.59 1n5bD1 LYS 30 H -0.07 0.17 0.07 -0.55 8.42 8.04 1n5bD1 LYS 30 HA -0.03 0.12 0.75 -0.75 4.32 4.40 1n5bD1 LYS 30 HB2 -0.03 0.09 -0.15 -0.04 1.87 1.74 1n5bD1 LYS 30 HB3 -0.05 -0.03 -0.02 -0.04 1.79 1.65 1n5bD1 LYS 30 HG2 -0.04 -0.03 0.07 -0.04 1.46 1.42 1n5bD1 LYS 30 HG3 -0.05 0.01 0.17 -0.04 1.46 1.55 1n5bD1 LYS 30 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1n5bD1 LYS 30 HD3 -0.03 0.05 -0.03 -0.04 1.68 1.63 1n5bD1 LYS 30 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1n5bD1 LYS 30 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 1n5bD1 VAL 31 H 0.03 0.70 0.23 -0.55 8.24 8.65 1n5bD1 VAL 31 HA -0.01 0.15 0.92 -0.75 4.13 4.44 1n5bD1 VAL 31 HB 0.02 0.01 0.18 -0.04 2.12 2.29 1n5bD1 VAL 31 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.81 1n5bD1 VAL 31 HG23 -0.05 0.03 -0.20 -0.04 0.95 0.68 1n5bD1 GLY 32 H 0.01 0.20 0.04 -0.55 8.43 8.14 1n5bD1 GLY 32 HA2 0.02 0.05 0.32 -0.51 4.01 3.90 1n5bD1 GLY 32 HA3 0.09 0.05 0.55 -0.51 4.01 4.19 1n5bD1 GLU 33 H 0.07 0.17 0.20 -0.55 8.60 8.50 1n5bD1 GLU 33 HA -0.10 0.20 0.78 -0.75 4.29 4.41 1n5bD1 GLU 33 HB2 -0.25 0.01 0.13 -0.04 2.09 1.94 1n5bD1 GLU 33 HB3 -0.13 -0.01 -0.02 -0.04 1.99 1.79 1n5bD1 GLU 33 HG2 -0.19 -0.03 0.03 -0.04 2.34 2.10 1n5bD1 GLU 33 HG3 -1.15 0.03 -0.21 -0.04 2.34 0.96 1n5bD1 PHE 34 H 0.20 0.45 -0.08 -0.55 8.34 8.35 1n5bD1 PHE 34 HA 0.01 0.19 0.94 -0.75 4.62 5.01 1n5bD1 PHE 34 HB2 -0.01 0.06 0.14 -0.04 3.15 3.31 1n5bD1 PHE 34 HB3 0.02 0.00 -0.10 -0.04 3.06 2.94 1n5bD1 PHE 34 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 1n5bD1 PHE 34 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.30 1n5bD1 PHE 34 HZ 0.00 0.12 -0.06 -0.04 7.32 7.34 1n5bD1 ALA 35 H 0.08 0.21 0.09 -0.55 8.40 8.24 1n5bD1 ALA 35 HA -0.03 0.05 0.64 -0.75 4.34 4.24 1n5bD1 ALA 35 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 1n5bD1 CYS 36 H -0.07 0.66 0.31 -0.55 8.50 8.86 1n5bD1 CYS 36 HA 0.04 0.28 0.90 -0.75 4.58 5.05 1n5bD1 CYS 36 HB2 -0.05 0.01 0.13 -0.04 2.97 3.03 1n5bD1 CYS 36 HB3 -0.02 -0.03 -0.02 -0.04 2.97 2.86 1n5bD1 HIS 37 H -0.16 0.68 0.41 -0.55 8.41 8.81 1n5bD1 HIS 37 HA -0.16 0.33 1.07 -0.75 4.63 5.11 1n5bD1 HIS 37 HB2 -1.72 -0.04 0.13 -0.04 3.26 1.59 1n5bD1 HIS 37 HB3 -0.38 -0.02 -0.04 -0.04 3.20 2.72 1n5bD1 HIS 37 HD2 0.01 -0.03 -0.14 -0.04 6.97 6.77 1n5bD1 HIS 37 HE1 0.09 0.01 -0.05 -0.04 7.75 7.77 1n5bD1 ILE 38 H 0.01 0.82 0.39 -0.55 8.25 8.92 1n5bD1 ILE 38 HA 0.04 0.34 1.12 -0.75 4.18 4.92 1n5bD1 ILE 38 HB 0.14 -0.06 0.07 -0.04 1.89 2.00 1n5bD1 ILE 38 HG12 0.05 0.03 -0.17 -0.04 1.49 1.35 1n5bD1 ILE 38 HG13 0.03 0.02 -0.27 -0.04 1.21 0.95 1n5bD1 ILE 38 HG23 0.22 -0.01 -0.10 -0.04 0.93 1.00 1n5bD1 ILE 38 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 1n5bD1 THR 39 H 0.14 0.60 0.42 -0.55 8.28 8.88 1n5bD1 THR 39 HA -0.20 0.16 0.68 -0.75 4.39 4.28 1n5bD1 THR 39 HB 0.02 0.01 -0.25 -0.04 4.32 4.06 1n5bD1 THR 39 HG23 0.09 0.01 -0.27 -0.04 1.22 1.01 1n5bD1 GLU 40 H -0.65 0.24 0.23 -0.55 8.60 7.87 1n5bD1 GLU 40 HA -0.06 0.38 1.07 -0.75 4.29 4.93 1n5bD1 GLU 40 HB2 -0.49 -0.06 0.14 -0.04 2.09 1.63 1n5bD1 GLU 40 HB3 -0.33 -0.01 0.22 -0.04 1.99 1.83 1n5bD1 GLU 40 HG2 -0.04 0.03 -0.06 -0.04 2.34 2.23 1n5bD1 GLU 40 HG3 0.00 0.06 0.05 -0.04 2.34 2.42 1n5bD1 HIS 41 H 0.03 0.49 0.11 -0.55 8.41 8.50 1n5bD1 HIS 41 HA -0.06 -0.19 0.29 -0.75 4.63 3.92 1n5bD1 HIS 41 HB2 -0.07 0.17 -0.17 -0.04 3.26 3.16 1n5bD1 HIS 41 HB3 -0.04 -0.00 -0.15 -0.04 3.20 2.97 1n5bD1 HIS 41 HD2 -0.06 -0.06 0.04 -0.04 6.97 6.84 1n5bD1 HIS 41 HE1 -0.14 -0.01 -0.09 -0.04 7.75 7.47 1n5bD1 PRO 42 HA -0.15 0.08 0.28 -0.51 4.44 4.14 1n5bD1 PRO 42 HB2 -0.09 0.01 0.08 -0.04 2.28 2.24 1n5bD1 PRO 42 HB3 -0.25 0.03 0.08 -0.04 2.02 1.84 1n5bD1 PRO 42 HG2 -0.08 0.09 -0.17 -0.04 2.03 1.83 1n5bD1 PRO 42 HG3 -0.12 0.04 0.00 -0.04 2.03 1.91 1n5bD1 PRO 42 HD2 -0.13 0.12 0.25 -0.04 3.68 3.87 1n5bD1 PRO 42 HD3 -0.34 0.09 0.12 -0.04 3.65 3.49 1n5bD1 VAL 43 H -0.02 0.11 0.08 -0.55 8.24 7.87 1n5bD1 VAL 43 HA -0.01 0.02 0.35 -0.75 4.13 3.73 1n5bD1 VAL 43 HB -0.01 0.01 0.11 -0.04 2.12 2.19 1n5bD1 VAL 43 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 1n5bD1 VAL 43 HG23 -0.00 0.01 0.08 -0.04 0.95 1.00 1n5bD1 GLY 44 H 0.01 0.09 0.19 -0.55 8.43 8.17 1n5bD1 GLY 44 HA2 0.03 -0.06 0.35 -0.51 4.01 3.82 1n5bD1 GLY 44 HA3 0.01 0.15 0.60 -0.51 4.01 4.27 1n5bD1 GLN 45 H 0.01 0.36 -0.00 -0.55 8.47 8.29 1n5bD1 GLN 45 HA 0.05 0.09 0.89 -0.75 4.36 4.63 1n5bD1 GLN 45 HB2 -0.01 0.06 -0.43 -0.04 2.15 1.72 1n5bD1 GLN 45 HB3 0.04 0.05 -0.20 -0.04 2.02 1.87 1n5bD1 GLN 45 HG2 -0.01 -0.02 -0.64 -0.04 2.40 1.70 1n5bD1 GLN 45 HG3 -0.02 0.01 -0.21 -0.04 2.39 2.13 1n5bD1 GLN 45 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 1n5bD1 GLN 45 HE22 0.01 0.01 -0.14 -0.04 7.69 7.52 1n5bD1 ILE 46 H 0.09 0.68 0.28 -0.55 8.25 8.75 1n5bD1 ILE 46 HA 0.13 0.18 0.99 -0.75 4.18 4.73 1n5bD1 ILE 46 HB 0.16 -0.09 -0.00 -0.04 1.89 1.92 1n5bD1 ILE 46 HG12 0.13 -0.07 -0.10 -0.04 1.49 1.42 1n5bD1 ILE 46 HG13 0.15 0.08 -0.35 -0.04 1.21 1.06 1n5bD1 ILE 46 HG23 0.10 0.04 0.08 -0.04 0.93 1.11 1n5bD1 ILE 46 HD13 0.31 0.03 -0.06 -0.04 0.88 1.12 1n5bD1 LEU 47 H 0.12 0.86 0.47 -0.55 8.37 9.27 1n5bD1 LEU 47 HA 0.21 0.25 1.08 -0.75 4.35 5.14 1n5bD1 LEU 47 HB2 0.12 0.12 0.02 -0.04 1.64 1.87 1n5bD1 LEU 47 HB3 0.16 -0.04 0.09 -0.04 1.64 1.81 1n5bD1 LEU 47 HG 0.40 -0.01 -0.34 -0.04 1.64 1.64 1n5bD1 LEU 47 HD13 0.17 0.05 -0.04 -0.04 0.93 1.06 1n5bD1 LEU 47 HD23 0.13 -0.02 -0.13 -0.04 0.89 0.83 1n5bD1 MET 48 H 0.26 0.60 0.39 -0.55 8.47 9.18 1n5bD1 MET 48 HA 0.03 0.39 1.14 -0.75 4.52 5.32 1n5bD1 MET 48 HB2 0.12 -0.01 0.07 -0.04 2.15 2.28 1n5bD1 MET 48 HB3 0.06 0.01 -0.04 -0.04 2.03 2.02 1n5bD1 MET 48 HG2 0.07 0.02 -0.09 -0.04 2.63 2.59 1n5bD1 MET 48 HG3 0.11 -0.06 -0.36 -0.04 2.56 2.20 1n5bD1 MET 48 HE3 0.07 0.02 -0.08 -0.04 2.10 2.07 1n5bD1 PHE 49 H -0.26 0.47 0.40 -0.55 8.34 8.40 1n5bD1 PHE 49 HA 0.19 0.30 0.97 -0.75 4.62 5.33 1n5bD1 PHE 49 HB2 0.18 0.05 0.08 -0.04 3.15 3.41 1n5bD1 PHE 49 HB3 0.23 -0.01 -0.18 -0.04 3.06 3.06 1n5bD1 PHE 49 HD2 0.05 0.02 -0.36 -0.04 7.28 6.96 1n5bD1 PHE 49 HE2 -0.29 -0.02 -0.14 -0.04 7.38 6.89 1n5bD1 PHE 49 HZ -0.15 -0.04 -0.11 -0.04 7.32 6.98 1n5bD1 THR 50 H 0.36 0.62 0.45 -0.55 8.28 9.15 1n5bD1 THR 50 HA 0.37 0.22 0.81 -0.75 4.39 5.04 1n5bD1 THR 50 HB 0.16 -0.02 -0.26 -0.04 4.32 4.17 1n5bD1 THR 50 HG23 0.13 0.01 -0.15 -0.04 1.22 1.17 1n5bD1 LEU 51 H 0.25 0.20 0.14 -0.55 8.37 8.41 1n5bD1 LEU 51 HA 0.18 0.32 1.07 -0.75 4.35 5.17 1n5bD1 LEU 51 HB2 0.12 -0.06 0.24 -0.04 1.64 1.90 1n5bD1 LEU 51 HB3 0.27 0.11 0.10 -0.04 1.64 2.08 1n5bD1 LEU 51 HG 0.17 -0.03 -0.02 -0.04 1.64 1.72 1n5bD1 LEU 51 HD13 0.15 0.03 -0.17 -0.04 0.93 0.90 1n5bD1 LEU 51 HD23 0.23 -0.06 -0.02 -0.04 0.89 0.99 1n5bD1 PRO 52 HA 0.20 0.09 0.54 -0.51 4.44 4.76 1n5bD1 PRO 52 HB2 0.18 0.04 -0.10 -0.04 2.28 2.36 1n5bD1 PRO 52 HB3 0.27 0.01 0.02 -0.04 2.02 2.29 1n5bD1 PRO 52 HG2 0.11 -0.02 -0.12 -0.04 2.03 1.96 1n5bD1 PRO 52 HG3 0.09 0.04 -0.08 -0.04 2.03 2.04 1n5bD1 PRO 52 HD2 0.13 0.19 0.04 -0.04 3.68 4.00 1n5bD1 PRO 52 HD3 0.17 0.15 -0.13 -0.04 3.65 3.80 1n5bD1 SER 53 H 0.08 0.16 0.12 -0.55 8.46 8.27 1n5bD1 SER 53 HA 0.07 0.13 0.95 -0.75 4.49 4.89 1n5bD1 SER 53 HB2 0.00 -0.03 0.21 -0.04 3.95 4.09 1n5bD1 SER 53 HB3 0.02 0.06 0.10 -0.04 3.93 4.07 1n5bD1 LEU 54 H 0.10 0.11 0.07 -0.55 8.37 8.11 1n5bD1 LEU 54 HA 0.06 0.27 0.47 -0.75 4.35 4.40 1n5bD1 LEU 54 HB2 0.11 -0.08 0.00 -0.04 1.64 1.63 1n5bD1 LEU 54 HB3 0.06 -0.03 0.06 -0.04 1.64 1.69 1n5bD1 LEU 54 HG 0.13 0.04 -0.04 -0.04 1.64 1.73 1n5bD1 LEU 54 HD13 0.13 -0.00 -0.05 -0.04 0.93 0.96 1n5bD1 LEU 54 HD23 0.04 0.02 -0.20 -0.04 0.89 0.70 1n5bD1 ASP 55 H 0.05 0.19 -0.01 -0.55 8.40 8.08 1n5bD1 ASP 55 HA 0.04 0.24 0.89 -0.75 4.63 5.04 1n5bD1 ASP 55 HB2 0.03 -0.04 0.20 -0.04 2.71 2.86 1n5bD1 ASP 55 HB3 0.03 0.07 0.03 -0.04 2.70 2.79 1n5bD1 ASN 56 H 0.06 0.17 -0.39 -0.55 8.53 7.83 1n5bD1 ASN 56 HA 0.05 0.02 0.30 -0.75 4.76 4.37 1n5bD1 ASN 56 HB2 0.04 0.04 -0.05 -0.04 2.88 2.87 1n5bD1 ASN 56 HB3 0.03 -0.05 -0.00 -0.04 2.79 2.73 1n5bD1 ASN 56 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.96 1n5bD1 ASN 56 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1n5bD1 ASN 57 H 0.02 0.21 0.37 -0.55 8.53 8.58 1n5bD1 ASN 57 HA 0.01 -0.05 0.42 -0.75 4.76 4.37 1n5bD1 ASN 57 HB2 0.01 -0.04 0.19 -0.04 2.88 3.00 1n5bD1 ASN 57 HB3 0.01 0.08 0.28 -0.04 2.79 3.12 1n5bD1 ASN 57 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.94 1n5bD1 ASN 57 HD22 0.01 0.04 0.06 -0.04 7.74 7.81 1n5bD1 ASN 58 H 0.00 0.32 0.36 -0.55 8.53 8.66 1n5bD1 ASN 58 HA 0.02 0.05 0.65 -0.75 4.76 4.73 1n5bD1 ASN 58 HB2 0.02 0.06 -0.12 -0.04 2.88 2.81 1n5bD1 ASN 58 HB3 0.03 -0.01 -0.11 -0.04 2.79 2.65 1n5bD1 ASN 58 HD21 0.04 -0.03 -0.20 -0.04 7.03 6.79 1n5bD1 ASN 58 HD22 0.04 -0.07 -0.47 -0.04 7.74 7.20 1n5bD1 GLU 59 H 0.01 0.14 0.13 -0.55 8.60 8.34 1n5bD1 GLU 59 HA -0.01 0.12 0.55 -0.75 4.29 4.20 1n5bD1 GLU 59 HB2 0.00 -0.10 0.12 -0.04 2.09 2.06 1n5bD1 GLU 59 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 1n5bD1 GLU 59 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 1n5bD1 GLU 59 HG3 0.00 0.03 0.10 -0.04 2.34 2.43 1n5bD1 LYS 60 H -0.02 0.18 0.21 -0.55 8.42 8.24 1n5bD1 LYS 60 HA -0.01 0.15 0.39 -0.75 4.32 4.09 1n5bD1 LYS 60 HB2 -0.02 0.05 0.06 -0.04 1.87 1.92 1n5bD1 LYS 60 HB3 -0.04 0.07 0.15 -0.04 1.79 1.94 1n5bD1 LYS 60 HG2 -0.02 -0.12 0.17 -0.04 1.46 1.45 1n5bD1 LYS 60 HG3 -0.02 0.03 -0.03 -0.04 1.46 1.41 1n5bD1 LYS 60 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1n5bD1 LYS 60 HD3 -0.03 0.03 0.06 -0.04 1.68 1.70 1n5bD1 LYS 60 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.95 1n5bD1 LYS 60 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1n5bD1 GLU 61 H -0.01 0.07 -0.17 -0.55 8.60 7.94 1n5bD1 GLU 61 HA -0.01 0.11 0.37 -0.75 4.29 4.01 1n5bD1 GLU 61 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.04 1n5bD1 GLU 61 HB3 -0.02 0.08 0.01 -0.04 1.99 2.01 1n5bD1 GLU 61 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 1n5bD1 GLU 61 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 1n5bD1 THR 62 H 0.01 0.13 -0.32 -0.55 8.28 7.55 1n5bD1 THR 62 HA -0.02 0.09 0.41 -0.75 4.39 4.11 1n5bD1 THR 62 HB 0.05 0.10 0.01 -0.04 4.32 4.43 1n5bD1 THR 62 HG23 0.03 0.02 0.01 -0.04 1.22 1.25 1n5bD1 LEU 63 H 0.05 0.33 -0.18 -0.55 8.37 8.03 1n5bD1 LEU 63 HA 0.23 0.11 0.48 -0.75 4.35 4.42 1n5bD1 LEU 63 HB2 0.04 0.06 0.11 -0.04 1.64 1.81 1n5bD1 LEU 63 HB3 0.06 0.00 -0.03 -0.04 1.64 1.63 1n5bD1 LEU 63 HG 0.04 0.04 -0.11 -0.04 1.64 1.57 1n5bD1 LEU 63 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.80 1n5bD1 LEU 63 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 1n5bD1 LEU 64 H 0.03 0.52 -0.07 -0.55 8.37 8.30 1n5bD1 LEU 64 HA 0.04 0.09 0.45 -0.75 4.35 4.17 1n5bD1 LEU 64 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 1n5bD1 LEU 64 HB3 -0.00 -0.03 0.03 -0.04 1.64 1.60 1n5bD1 LEU 64 HG 0.01 0.06 0.05 -0.04 1.64 1.72 1n5bD1 LEU 64 HD13 -0.00 -0.04 -0.07 -0.04 0.93 0.79 1n5bD1 LEU 64 HD23 0.03 0.01 0.01 -0.04 0.89 0.89 1n5bD1 SER 65 H -0.01 0.34 -0.41 -0.55 8.46 7.83 1n5bD1 SER 65 HA -0.08 -0.03 0.41 -0.75 4.49 4.04 1n5bD1 SER 65 HB2 -0.15 0.21 0.12 -0.04 3.95 4.08 1n5bD1 SER 65 HB3 -0.16 -0.05 0.04 -0.04 3.93 3.71 1n5bD1 HIS 66 H 0.04 0.35 -0.46 -0.55 8.41 7.80 1n5bD1 HIS 66 HA -0.04 0.03 0.46 -0.75 4.63 4.32 1n5bD1 HIS 66 HB2 -0.02 0.18 0.13 -0.04 3.26 3.51 1n5bD1 HIS 66 HB3 -0.04 0.00 0.08 -0.04 3.20 3.20 1n5bD1 HIS 66 HD2 -0.00 0.05 0.22 -0.04 6.97 7.19 1n5bD1 HIS 66 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 1n5bD1 ASN 67 H 0.00 0.42 -0.44 -0.55 8.53 7.96 1n5bD1 ASN 67 HA -0.04 0.30 0.86 -0.75 4.76 5.13 1n5bD1 ASN 67 HB2 -0.00 0.09 0.12 -0.04 2.88 3.04 1n5bD1 ASN 67 HB3 -0.02 -0.08 0.17 -0.04 2.79 2.82 1n5bD1 ASN 67 HD21 0.04 0.31 0.17 -0.04 7.03 7.50 1n5bD1 ASN 67 HD22 0.03 -0.08 0.09 -0.04 7.74 7.74 1n5bD1 ILE 68 H -0.10 0.28 -0.20 -0.55 8.25 7.68 1n5bD1 ILE 68 HA -0.18 -0.06 0.45 -0.75 4.18 3.64 1n5bD1 ILE 68 HB -0.19 -0.03 0.14 -0.04 1.89 1.77 1n5bD1 ILE 68 HG12 -0.42 -0.05 0.04 -0.04 1.49 1.01 1n5bD1 ILE 68 HG13 -0.85 0.13 0.07 -0.04 1.21 0.51 1n5bD1 ILE 68 HG23 -0.17 0.06 -0.05 -0.04 0.93 0.72 1n5bD1 ILE 68 HD13 -0.41 -0.03 0.07 -0.04 0.88 0.47 1n5bD1 PHE 69 H -0.40 -0.02 0.18 -0.55 8.34 7.55 1n5bD1 PHE 69 HA -0.03 0.14 0.45 -0.75 4.62 4.43 1n5bD1 PHE 69 HB2 -0.01 0.04 0.09 -0.04 3.15 3.23 1n5bD1 PHE 69 HB3 -0.01 0.01 0.14 -0.04 3.06 3.16 1n5bD1 PHE 69 HD2 -0.01 0.03 -0.16 -0.04 7.28 7.11 1n5bD1 PHE 69 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 1n5bD1 PHE 69 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25 1n5bD1 SER 70 H 0.15 0.26 0.17 -0.55 8.46 8.49 1n5bD1 SER 70 HA 0.11 0.14 0.59 -0.75 4.49 4.58 1n5bD1 SER 70 HB2 0.02 -0.11 0.18 -0.04 3.95 3.99 1n5bD1 SER 70 HB3 -0.00 0.23 -0.13 -0.04 3.93 3.99 1n5bD1 GLN 71 H 0.04 0.16 0.14 -0.55 8.47 8.26 1n5bD1 GLN 71 HA 0.04 0.17 0.59 -0.75 4.36 4.41 1n5bD1 GLN 71 HB2 0.02 0.01 0.14 -0.04 2.15 2.28 1n5bD1 GLN 71 HB3 0.03 0.01 0.08 -0.04 2.02 2.11 1n5bD1 GLN 71 HG2 0.02 -0.03 0.10 -0.04 2.40 2.45 1n5bD1 GLN 71 HG3 0.02 0.01 -0.12 -0.04 2.39 2.25 1n5bD1 GLN 71 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1n5bD1 GLN 71 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 1n5bD1 ASP 72 H 0.02 0.09 -0.25 -0.55 8.40 7.71 1n5bD1 ASP 72 HA 0.01 0.17 0.95 -0.75 4.63 5.00 1n5bD1 ASP 72 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 1n5bD1 ASP 72 HB3 -0.00 0.04 0.13 -0.04 2.70 2.83 1n5bD1 ILE 73 H 0.01 0.21 0.12 -0.55 8.25 8.04 1n5bD1 ILE 73 HA 0.01 0.15 0.36 -0.75 4.18 3.94 1n5bD1 ILE 73 HB 0.02 0.06 0.16 -0.04 1.89 2.09 1n5bD1 ILE 73 HG12 0.02 -0.07 0.09 -0.04 1.49 1.49 1n5bD1 ILE 73 HG13 0.02 0.05 -0.26 -0.04 1.21 0.99 1n5bD1 ILE 73 HG23 0.01 0.02 0.06 -0.04 0.93 0.97 1n5bD1 ILE 73 HD13 0.03 0.00 0.03 -0.04 0.88 0.89 1n5bD1 LEU 74 H 0.00 -0.06 -0.50 -0.55 8.37 7.26 1n5bD1 LEU 74 HA -0.00 0.22 0.72 -0.75 4.35 4.53 1n5bD1 LEU 74 HB2 0.00 -0.04 -0.08 -0.04 1.64 1.49 1n5bD1 LEU 74 HB3 0.00 0.02 0.03 -0.04 1.64 1.66 1n5bD1 LEU 74 HG 0.02 -0.10 -0.14 -0.04 1.64 1.38 1n5bD1 LEU 74 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.77 1n5bD1 LEU 74 HD23 0.04 0.04 -0.17 -0.04 0.89 0.76 1n5bD1 LYS 75 H -0.03 0.30 -0.26 -0.55 8.42 7.88 1n5bD1 LYS 75 HA -0.05 0.02 0.40 -0.75 4.32 3.94 1n5bD1 LYS 75 HB2 -0.02 -0.15 0.13 -0.04 1.87 1.78 1n5bD1 LYS 75 HB3 -0.04 0.04 0.10 -0.04 1.79 1.84 1n5bD1 LYS 75 HG2 -0.05 0.24 -0.08 -0.04 1.46 1.53 1n5bD1 LYS 75 HG3 -0.03 -0.10 0.05 -0.04 1.46 1.34 1n5bD1 LYS 75 HD2 -0.02 -0.20 0.00 -0.04 1.69 1.43 1n5bD1 LYS 75 HD3 -0.03 0.05 -0.04 -0.04 1.68 1.62 1n5bD1 LYS 75 HE2 -0.02 0.32 0.08 -0.04 2.99 3.33 1n5bD1 LYS 75 HE3 -0.02 -0.15 0.02 -0.04 2.99 2.80 1n5bD1 PRO 76 HA -0.26 0.18 0.54 -0.51 4.44 4.39 1n5bD1 PRO 76 HB2 -0.11 -0.05 -0.13 -0.04 2.28 1.95 1n5bD1 PRO 76 HB3 -0.07 -0.05 -0.13 -0.04 2.02 1.73 1n5bD1 PRO 76 HG2 -0.08 -0.00 0.04 -0.04 2.03 1.95 1n5bD1 PRO 76 HG3 -0.07 0.04 0.12 -0.04 2.03 2.07 1n5bD1 PRO 76 HD2 -0.06 -0.00 0.21 -0.04 3.68 3.79 1n5bD1 PRO 76 HD3 -0.06 0.16 0.05 -0.04 3.65 3.76 1n5bD1 ILE 77 H -0.72 0.75 0.43 -0.55 8.25 8.16 1n5bD1 ILE 77 HA -0.26 0.17 0.75 -0.75 4.18 4.09 1n5bD1 ILE 77 HB -1.83 -0.06 0.15 -0.04 1.89 0.11 1n5bD1 ILE 77 HG12 -0.91 0.08 0.10 -0.04 1.49 0.72 1n5bD1 ILE 77 HG13 -0.75 -0.09 0.02 -0.04 1.21 0.35 1n5bD1 ILE 77 HG23 -0.07 -0.00 -0.12 -0.04 0.93 0.70 1n5bD1 ILE 77 HD13 -0.22 0.03 -0.08 -0.04 0.88 0.57 1n5bD1 LEU 78 H -0.06 0.19 0.14 -0.55 8.37 8.09 1n5bD1 LEU 78 HA 0.02 0.14 0.83 -0.75 4.35 4.58 1n5bD1 LEU 78 HB2 -0.03 0.04 0.02 -0.04 1.64 1.63 1n5bD1 LEU 78 HB3 0.03 0.01 0.11 -0.04 1.64 1.75 1n5bD1 LEU 78 HG 0.09 -0.04 -0.26 -0.04 1.64 1.39 1n5bD1 LEU 78 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.91 1n5bD1 LEU 78 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1n5bD1 SER 79 H 0.15 0.56 0.36 -0.55 8.46 8.98 1n5bD1 SER 79 HA 0.18 0.13 0.70 -0.75 4.49 4.75 1n5bD1 SER 79 HB2 0.21 -0.14 0.15 -0.04 3.95 4.13 1n5bD1 SER 79 HB3 0.34 0.08 -0.21 -0.04 3.93 4.10 1n5bD1 TRP 80 H 0.25 0.23 0.16 -0.55 7.97 8.06 1n5bD1 TRP 80 HA -0.05 0.18 0.94 -0.75 4.62 4.93 1n5bD1 TRP 80 HB2 -0.00 0.04 -0.19 -0.04 3.23 3.03 1n5bD1 TRP 80 HB3 -0.01 -0.02 0.05 -0.04 3.23 3.20 1n5bD1 TRP 80 HD1 -0.03 -0.09 -0.32 -0.04 7.22 6.74 1n5bD1 TRP 80 HE1 -0.01 0.04 -0.15 -0.04 10.20 10.04 1n5bD1 TRP 80 HE3 0.00 0.04 -0.16 -0.04 7.59 7.43 1n5bD1 TRP 80 HZ2 0.02 0.03 -0.17 -0.04 7.44 7.28 1n5bD1 TRP 80 HZ3 0.03 0.02 -0.06 -0.04 7.13 7.08 1n5bD1 TRP 80 HH2 0.03 0.05 -0.13 -0.04 7.19 7.11 1n5bD1 ASP 81 H -0.77 0.89 0.23 -0.55 8.40 8.20 1n5bD1 ASP 81 HA -0.25 0.09 0.62 -0.75 4.63 4.34 1n5bD1 ASP 81 HB2 -0.61 0.13 0.05 -0.04 2.71 2.23 1n5bD1 ASP 81 HB3 -0.98 0.03 0.25 -0.04 2.70 1.96 1n5bD1 GLU 82 H 0.00 0.34 0.12 -0.55 8.60 8.52 1n5bD1 GLU 82 HA 0.33 0.07 0.25 -0.75 4.29 4.19 1n5bD1 GLU 82 HB2 0.19 0.07 0.11 -0.04 2.09 2.42 1n5bD1 GLU 82 HB3 0.07 -0.00 0.03 -0.04 1.99 2.04 1n5bD1 GLU 82 HG2 0.10 0.02 0.05 -0.04 2.34 2.47 1n5bD1 GLU 82 HG3 0.22 0.00 0.08 -0.04 2.34 2.60 1n5bD1 VAL 83 H -0.10 -0.07 -0.63 -0.55 8.24 6.88 1n5bD1 VAL 83 HA 0.00 0.24 0.83 -0.75 4.13 4.45 1n5bD1 VAL 83 HB -0.07 -0.06 0.04 -0.04 2.12 2.00 1n5bD1 VAL 83 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 1n5bD1 VAL 83 HG23 -0.03 -0.00 -0.10 -0.04 0.95 0.78 1n5bD1 GLY 84 H -0.12 0.00 0.03 -0.55 8.43 7.80 1n5bD1 GLY 84 HA2 0.01 0.10 0.46 -0.51 4.01 4.07 1n5bD1 GLY 84 HA3 0.11 0.00 0.28 -0.51 4.01 3.89 1n5bD1 GLY 85 H -0.18 0.22 -0.34 -0.55 8.43 7.57 1n5bD1 GLY 85 HA2 -0.06 -0.02 0.18 -0.51 4.01 3.60 1n5bD1 GLY 85 HA3 0.02 0.09 0.42 -0.51 4.01 4.03 1n5bD1 HIS 86 H -1.27 0.23 0.10 -0.55 8.41 6.93 1n5bD1 HIS 86 HA -1.03 0.08 0.39 -0.75 4.63 3.32 1n5bD1 HIS 86 HB2 -0.24 0.10 0.12 -0.04 3.26 3.20 1n5bD1 HIS 86 HB3 -0.27 0.24 -0.09 -0.04 3.20 3.04 1n5bD1 HIS 86 HD2 -0.12 0.19 -0.08 -0.04 6.97 6.92 1n5bD1 HIS 86 HE1 -0.17 -0.09 -0.06 -0.04 7.75 7.39 1n5bD1 PRO 87 HA -0.07 0.08 0.87 -0.51 4.44 4.81 1n5bD1 PRO 87 HB2 0.13 0.04 0.04 -0.04 2.28 2.45 1n5bD1 PRO 87 HB3 0.33 -0.04 0.11 -0.04 2.02 2.38 1n5bD1 PRO 87 HG2 0.10 0.33 0.16 -0.04 2.03 2.57 1n5bD1 PRO 87 HG3 0.18 -0.11 0.08 -0.04 2.03 2.14 1n5bD1 PRO 87 HD2 0.00 0.16 0.27 -0.04 3.68 4.07 1n5bD1 PRO 87 HD3 0.19 0.05 0.15 -0.04 3.65 3.99 1n5bD1 VAL 88 H 0.05 0.66 0.22 -0.55 8.24 8.62 1n5bD1 VAL 88 HA 0.06 0.30 1.00 -0.75 4.13 4.73 1n5bD1 VAL 88 HB 0.00 -0.11 -0.10 -0.04 2.12 1.87 1n5bD1 VAL 88 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 1n5bD1 VAL 88 HG23 -0.33 -0.01 -0.23 -0.04 0.95 0.34 1n5bD1 LEU 89 H 0.19 0.66 0.38 -0.55 8.37 9.05 1n5bD1 LEU 89 HA 0.08 0.36 0.98 -0.75 4.35 5.02 1n5bD1 LEU 89 HB2 0.07 -0.04 -0.02 -0.04 1.64 1.60 1n5bD1 LEU 89 HB3 0.11 -0.05 0.16 -0.04 1.64 1.81 1n5bD1 LEU 89 HG -0.01 -0.01 -0.19 -0.04 1.64 1.39 1n5bD1 LEU 89 HD13 -0.06 0.07 -0.34 -0.04 0.93 0.55 1n5bD1 LEU 89 HD23 -0.05 -0.03 -0.21 -0.04 0.89 0.56 1n5bD1 TRP 90 H -0.22 0.57 0.36 -0.55 7.97 8.13 1n5bD1 TRP 90 HA 0.13 0.24 1.04 -0.75 4.62 5.27 1n5bD1 TRP 90 HB2 0.16 0.07 0.08 -0.04 3.23 3.50 1n5bD1 TRP 90 HB3 0.15 -0.07 -0.21 -0.04 3.23 3.06 1n5bD1 TRP 90 HD1 0.01 0.03 -0.26 -0.04 7.22 6.95 1n5bD1 TRP 90 HE1 0.01 -0.04 -0.15 -0.04 10.20 9.99 1n5bD1 TRP 90 HE3 0.07 0.10 -0.39 -0.04 7.59 7.33 1n5bD1 TRP 90 HZ2 0.02 -0.02 -0.06 -0.04 7.44 7.34 1n5bD1 TRP 90 HZ3 0.03 -0.01 -0.14 -0.04 7.13 6.97 1n5bD1 TRP 90 HH2 0.02 -0.02 -0.05 -0.04 7.19 7.10 1n5bD1 ASN 91 H 0.33 0.55 0.44 -0.55 8.53 9.31 1n5bD1 ASN 91 HA -0.12 0.17 0.73 -0.75 4.76 4.79 1n5bD1 ASN 91 HB2 -0.01 0.01 0.07 -0.04 2.88 2.92 1n5bD1 ASN 91 HB3 -0.06 0.06 -0.18 -0.04 2.79 2.56 1n5bD1 ASN 91 HD21 0.01 0.30 0.09 -0.04 7.03 7.39 1n5bD1 ASN 91 HD22 -0.01 0.36 0.05 -0.04 7.74 8.10 1n5bD1 ARG 92 H 0.12 0.37 0.23 -0.55 8.46 8.63 1n5bD1 ARG 92 HA 0.19 0.33 0.91 -0.75 4.34 5.01 1n5bD1 ARG 92 HB2 0.46 0.03 -0.31 -0.04 1.90 2.05 1n5bD1 ARG 92 HB3 0.37 -0.02 -0.04 -0.04 1.80 2.06 1n5bD1 ARG 92 HG2 0.13 -0.08 -0.22 -0.04 1.67 1.46 1n5bD1 ARG 92 HG3 0.14 0.04 -0.21 -0.04 1.67 1.60 1n5bD1 ARG 92 HD2 0.02 0.00 -0.06 -0.04 3.22 3.15 1n5bD1 ARG 92 HD3 0.06 0.03 -0.06 -0.04 3.22 3.21 1n5bD1 GLN 93 H 0.11 0.46 0.31 -0.55 8.47 8.80 1n5bD1 GLN 93 HA 0.07 0.17 0.62 -0.75 4.36 4.47 1n5bD1 GLN 93 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 1n5bD1 GLN 93 HB3 0.06 0.06 -0.26 -0.04 2.02 1.84 1n5bD1 GLN 93 HG2 0.08 -0.01 -0.08 -0.04 2.40 2.35 1n5bD1 GLN 93 HG3 0.06 0.06 -0.37 -0.04 2.39 2.10 1n5bD1 GLN 93 HE21 0.05 -0.02 -0.26 -0.04 6.97 6.70 1n5bD1 GLN 93 HE22 0.06 0.02 -0.19 -0.04 7.69 7.55 1n5bD1 PRO 94 HA 0.05 0.21 0.80 -0.51 4.44 4.98 1n5bD1 PRO 94 HB2 0.03 -0.09 0.01 -0.04 2.28 2.20 1n5bD1 PRO 94 HB3 0.03 0.10 0.12 -0.04 2.02 2.23 1n5bD1 PRO 94 HG2 0.03 -0.03 0.04 -0.04 2.03 2.04 1n5bD1 PRO 94 HG3 0.03 0.08 0.05 -0.04 2.03 2.15 1n5bD1 PRO 94 HD2 0.04 0.12 0.21 -0.04 3.68 4.01 1n5bD1 PRO 94 HD3 0.04 0.18 0.13 -0.04 3.65 3.96 1n5bD1 LEU 95 H 0.05 0.42 0.15 -0.55 8.37 8.44 1n5bD1 LEU 95 HA 0.06 0.09 0.47 -0.75 4.35 4.22 1n5bD1 LEU 95 HB2 0.05 0.00 0.06 -0.04 1.64 1.71 1n5bD1 LEU 95 HB3 0.06 0.03 -0.06 -0.04 1.64 1.62 1n5bD1 LEU 95 HG 0.09 0.00 -0.21 -0.04 1.64 1.48 1n5bD1 LEU 95 HD13 0.12 -0.02 -0.17 -0.04 0.93 0.83 1n5bD1 LEU 95 HD23 0.11 0.02 -0.07 -0.04 0.89 0.91 1n5bD1 ASN 96 H 0.03 0.15 -0.05 -0.55 8.53 8.11 1n5bD1 ASN 96 HA 0.02 0.10 0.38 -0.75 4.76 4.51 1n5bD1 ASN 96 HB2 0.02 0.03 0.17 -0.04 2.88 3.06 1n5bD1 ASN 96 HB3 0.02 -0.03 0.11 -0.04 2.79 2.86 1n5bD1 ASN 96 HD21 0.02 0.03 -0.00 -0.04 7.03 7.03 1n5bD1 ASN 96 HD22 0.02 -0.01 0.04 -0.04 7.74 7.74 1n5bD1 ASN 97 H 0.03 0.19 -1.04 -0.55 8.53 7.16 1n5bD1 ASN 97 HA 0.02 0.18 0.77 -0.75 4.76 4.98 1n5bD1 ASN 97 HB2 0.02 -0.07 -0.25 -0.04 2.88 2.54 1n5bD1 ASN 97 HB3 0.03 0.05 -0.01 -0.04 2.79 2.81 1n5bD1 ASN 97 HD21 0.02 -0.03 0.07 -0.04 7.03 7.04 1n5bD1 ASN 97 HD22 0.02 -0.01 0.20 -0.04 7.74 7.91 1n5bD1 LEU 98 H 0.03 0.36 0.02 -0.55 8.37 8.24 1n5bD1 LEU 98 HA 0.04 0.05 0.46 -0.75 4.35 4.14 1n5bD1 LEU 98 HB2 0.03 0.07 0.09 -0.04 1.64 1.80 1n5bD1 LEU 98 HB3 0.04 -0.12 0.12 -0.04 1.64 1.63 1n5bD1 LEU 98 HG 0.05 0.06 0.24 -0.04 1.64 1.94 1n5bD1 LEU 98 HD13 0.05 -0.02 0.00 -0.04 0.93 0.93 1n5bD1 LEU 98 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.79 1n5bD1 ASP 99 H 0.03 0.15 0.29 -0.55 8.40 8.33 1n5bD1 ASP 99 HA 0.02 0.23 0.68 -0.75 4.63 4.81 1n5bD1 ASP 99 HB2 0.02 0.27 -0.12 -0.04 2.71 2.84 1n5bD1 ASP 99 HB3 0.03 -0.19 0.09 -0.04 2.70 2.59 1n5bD1 ASN 100 H 0.01 0.26 0.15 -0.55 8.53 8.41 1n5bD1 ASN 100 HA 0.01 0.10 0.38 -0.75 4.76 4.50 1n5bD1 ASN 100 HB2 -0.01 0.07 0.11 -0.04 2.88 3.01 1n5bD1 ASN 100 HB3 -0.00 0.05 0.14 -0.04 2.79 2.93 1n5bD1 ASN 100 HD21 -0.00 0.04 0.04 -0.04 7.03 7.06 1n5bD1 ASN 100 HD22 -0.00 0.03 0.07 -0.04 7.74 7.80 1n5bD1 ASN 101 H 0.03 -0.09 -0.63 -0.55 8.53 7.29 1n5bD1 ASN 101 HA 0.04 0.25 0.86 -0.75 4.76 5.16 1n5bD1 ASN 101 HB2 0.04 -0.00 -0.02 -0.04 2.88 2.86 1n5bD1 ASN 101 HB3 0.07 0.04 0.01 -0.04 2.79 2.87 1n5bD1 ASN 101 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.99 1n5bD1 ASN 101 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1n5bD1 SER 102 H 0.05 0.03 -0.03 -0.55 8.46 7.97 1n5bD1 SER 102 HA 0.06 0.08 0.35 -0.75 4.49 4.23 1n5bD1 SER 102 HB2 0.05 -0.06 0.31 -0.04 3.95 4.20 1n5bD1 SER 102 HB3 0.05 0.13 0.04 -0.04 3.93 4.10 1n5bD1 LEU 103 H 0.07 0.23 -0.08 -0.55 8.37 8.04 1n5bD1 LEU 103 HA 0.06 0.09 0.38 -0.75 4.35 4.13 1n5bD1 LEU 103 HB2 0.08 0.01 0.04 -0.04 1.64 1.72 1n5bD1 LEU 103 HB3 0.07 0.06 -0.05 -0.04 1.64 1.68 1n5bD1 LEU 103 HG 0.05 -0.08 0.05 -0.04 1.64 1.62 1n5bD1 LEU 103 HD13 0.02 0.05 0.06 -0.04 0.93 1.02 1n5bD1 LEU 103 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 1n5bD1 TYR 104 H 0.18 0.13 -0.25 -0.55 8.29 7.81 1n5bD1 TYR 104 HA 0.01 0.09 0.43 -0.75 4.56 4.33 1n5bD1 TYR 104 HB2 0.00 0.04 0.06 -0.04 3.06 3.12 1n5bD1 TYR 104 HB3 0.00 0.03 0.12 -0.04 2.98 3.09 1n5bD1 TYR 104 HD2 -0.01 0.03 -0.14 -0.04 7.15 6.99 1n5bD1 TYR 104 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.76 1n5bD1 THR 105 H 0.17 0.84 -0.08 -0.55 8.28 8.66 1n5bD1 THR 105 HA 0.01 0.01 0.39 -0.75 4.39 4.04 1n5bD1 THR 105 HB 0.06 0.04 0.07 -0.04 4.32 4.45 1n5bD1 THR 105 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.07 1n5bD1 GLN 106 H 0.03 0.74 -0.10 -0.55 8.47 8.59 1n5bD1 GLN 106 HA 0.00 0.03 0.38 -0.75 4.36 4.02 1n5bD1 GLN 106 HB2 0.04 -0.00 0.04 -0.04 2.15 2.19 1n5bD1 GLN 106 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 1n5bD1 GLN 106 HG2 0.05 -0.00 -0.28 -0.04 2.40 2.12 1n5bD1 GLN 106 HG3 0.05 0.00 -0.08 -0.04 2.39 2.32 1n5bD1 GLN 106 HE21 0.14 0.29 -0.11 -0.04 6.97 7.25 1n5bD1 GLN 106 HE22 0.13 0.01 -0.27 -0.04 7.69 7.53 1n5bD1 LEU 107 H -0.04 0.49 -0.20 -0.55 8.37 8.07 1n5bD1 LEU 107 HA -0.04 0.03 0.40 -0.75 4.35 3.99 1n5bD1 LEU 107 HB2 -0.02 0.00 0.05 -0.04 1.64 1.63 1n5bD1 LEU 107 HB3 -0.13 0.10 0.11 -0.04 1.64 1.68 1n5bD1 LEU 107 HG -0.12 -0.01 -0.21 -0.04 1.64 1.26 1n5bD1 LEU 107 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1n5bD1 LEU 107 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.69 1n5bD1 GLU 108 H -0.23 0.54 -0.22 -0.55 8.60 8.14 1n5bD1 GLU 108 HA -0.21 0.01 0.42 -0.75 4.29 3.76 1n5bD1 GLU 108 HB2 -0.55 0.06 0.10 -0.04 2.09 1.65 1n5bD1 GLU 108 HB3 -0.19 0.07 0.18 -0.04 1.99 2.01 1n5bD1 GLU 108 HG2 -0.10 -0.01 -0.23 -0.04 2.34 1.96 1n5bD1 GLU 108 HG3 -0.15 -0.03 0.01 -0.04 2.34 2.13 1n5bD1 MET 109 H -0.08 0.72 -0.06 -0.55 8.47 8.50 1n5bD1 MET 109 HA -0.06 -0.04 0.37 -0.75 4.52 4.04 1n5bD1 MET 109 HB2 -0.03 0.13 0.09 -0.04 2.15 2.29 1n5bD1 MET 109 HB3 -0.04 0.07 -0.12 -0.04 2.03 1.89 1n5bD1 MET 109 HG2 -0.03 0.09 0.04 -0.04 2.63 2.69 1n5bD1 MET 109 HG3 -0.01 -0.13 -0.12 -0.04 2.56 2.26 1n5bD1 MET 109 HE3 -0.01 -0.03 -0.12 -0.04 2.10 1.89 1n5bD1 LEU 110 H -0.06 0.44 -0.37 -0.55 8.37 7.83 1n5bD1 LEU 110 HA -0.05 0.07 0.42 -0.75 4.35 4.03 1n5bD1 LEU 110 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 1n5bD1 LEU 110 HB3 -0.04 0.09 0.10 -0.04 1.64 1.75 1n5bD1 LEU 110 HG -0.02 -0.05 -0.34 -0.04 1.64 1.19 1n5bD1 LEU 110 HD13 0.07 0.02 -0.16 -0.04 0.93 0.83 1n5bD1 LEU 110 HD23 0.06 -0.03 -0.27 -0.04 0.89 0.61 1n5bD1 VAL 111 H -0.12 0.54 -0.11 -0.55 8.24 8.01 1n5bD1 VAL 111 HA -0.32 0.01 0.41 -0.75 4.13 3.47 1n5bD1 VAL 111 HB -0.14 0.08 0.14 -0.04 2.12 2.16 1n5bD1 VAL 111 HG13 -0.17 -0.02 -0.05 -0.04 0.97 0.69 1n5bD1 VAL 111 HG23 -0.10 0.10 0.06 -0.04 0.95 0.97 1n5bD1 GLN 112 H -0.12 0.72 -0.06 -0.55 8.47 8.46 1n5bD1 GLN 112 HA -0.10 0.00 0.39 -0.75 4.36 3.90 1n5bD1 GLN 112 HB2 -0.07 0.08 0.05 -0.04 2.15 2.17 1n5bD1 GLN 112 HB3 -0.05 -0.05 0.02 -0.04 2.02 1.90 1n5bD1 GLN 112 HG2 -0.06 -0.06 0.00 -0.04 2.40 2.24 1n5bD1 GLN 112 HG3 -0.09 0.35 0.06 -0.04 2.39 2.67 1n5bD1 GLN 112 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 1n5bD1 GLN 112 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.58 1n5bD1 GLY 113 H -0.11 0.41 -0.48 -0.55 8.43 7.71 1n5bD1 GLY 113 HA2 -0.05 0.03 0.50 -0.51 4.01 3.98 1n5bD1 GLY 113 HA3 -0.08 0.12 0.31 -0.51 4.01 3.86 1n5bD1 ALA 114 H -0.23 0.49 -0.14 -0.55 8.40 7.97 1n5bD1 ALA 114 HA -0.12 0.00 0.41 -0.75 4.34 3.88 1n5bD1 ALA 114 HB3 -0.65 0.01 0.07 -0.04 1.41 0.80 1n5bD1 GLU 115 H -0.23 0.36 -0.47 -0.55 8.60 7.70 1n5bD1 GLU 115 HA 0.02 0.06 0.56 -0.75 4.29 4.17 1n5bD1 GLU 115 HB2 -0.09 0.12 0.13 -0.04 2.09 2.21 1n5bD1 GLU 115 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.92 1n5bD1 GLU 115 HG2 0.04 -0.05 0.02 -0.04 2.34 2.30 1n5bD1 GLU 115 HG3 -0.26 0.14 -0.03 -0.04 2.34 2.16 1n5bD1 ARG 116 H -0.05 0.39 -0.36 -0.55 8.46 7.89 1n5bD1 ARG 116 HA 0.03 0.09 0.62 -0.75 4.34 4.32 1n5bD1 ARG 116 HB2 0.03 0.10 0.04 -0.04 1.90 2.04 1n5bD1 ARG 116 HB3 0.09 -0.08 0.13 -0.04 1.80 1.90 1n5bD1 ARG 116 HG2 0.01 -0.08 -0.02 -0.04 1.67 1.55 1n5bD1 ARG 116 HG3 -0.01 0.35 0.14 -0.04 1.67 2.11 1n5bD1 ARG 116 HD2 0.08 0.03 0.03 -0.04 3.22 3.32 1n5bD1 ARG 116 HD3 0.04 -0.07 0.02 -0.04 3.22 3.17 1n5bD1 LEU 117 H -0.00 0.14 -0.59 -0.55 8.37 7.36 1n5bD1 LEU 117 HA -0.02 0.17 0.95 -0.75 4.35 4.69 1n5bD1 LEU 117 HB2 -0.00 0.04 0.05 -0.04 1.64 1.68 1n5bD1 LEU 117 HB3 -0.02 -0.11 -0.12 -0.04 1.64 1.34 1n5bD1 LEU 117 HG -0.21 0.14 -0.17 -0.04 1.64 1.35 1n5bD1 LEU 117 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.64 1n5bD1 LEU 117 HD23 -0.59 0.01 -0.08 -0.04 0.89 0.19 1n5bD1 GLN 118 H 0.16 0.53 0.14 -0.55 8.47 8.76 1n5bD1 GLN 118 HA 0.09 0.29 0.66 -0.75 4.36 4.64 1n5bD1 GLN 118 HB2 0.31 -0.15 0.13 -0.04 2.15 2.39 1n5bD1 GLN 118 HB3 0.45 0.03 0.13 -0.04 2.02 2.59 1n5bD1 GLN 118 HG2 -0.02 -0.04 -0.33 -0.04 2.40 1.98 1n5bD1 GLN 118 HG3 0.02 0.20 0.10 -0.04 2.39 2.67 1n5bD1 GLN 118 HE21 -0.82 0.08 -0.05 -0.04 6.97 6.14 1n5bD1 GLN 118 HE22 -0.87 -0.02 -0.08 -0.04 7.69 6.67 1n5bD1 THR 119 H 0.05 0.29 0.21 -0.55 8.28 8.27 1n5bD1 THR 119 HA 0.04 0.15 0.84 -0.75 4.39 4.67 1n5bD1 THR 119 HB 0.03 -0.01 -0.01 -0.04 4.32 4.28 1n5bD1 THR 119 HG23 0.04 0.04 -0.09 -0.04 1.22 1.17 1n5bD1 SER 120 H 0.02 0.20 0.13 -0.55 8.46 8.26 1n5bD1 SER 120 HA -0.01 0.16 0.89 -0.75 4.49 4.78 1n5bD1 SER 120 HB2 -0.02 0.02 0.03 -0.04 3.95 3.94 1n5bD1 SER 120 HB3 -0.03 0.00 -0.07 -0.04 3.93 3.79 1n5bD1 SER 121 H -0.01 0.12 0.12 -0.55 8.46 8.15 1n5bD1 SER 121 HA 0.00 0.04 0.49 -0.75 4.49 4.27 1n5bD1 SER 121 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 1n5bD1 SER 121 HB3 0.00 0.01 0.12 -0.04 3.93 4.03 1n5bD1 LEU 122 H 0.01 0.11 0.18 -0.55 8.37 8.12 1n5bD1 LEU 122 HA 0.01 0.12 0.37 -0.75 4.35 4.09 1n5bD1 LEU 122 HB2 0.01 0.00 0.11 -0.04 1.64 1.72 1n5bD1 LEU 122 HB3 0.01 0.02 0.14 -0.04 1.64 1.77 1n5bD1 LEU 122 HG 0.00 0.02 -0.20 -0.04 1.64 1.43 1n5bD1 LEU 122 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1n5bD1 LEU 122 HD23 0.01 -0.04 0.11 -0.04 0.89 0.92 1n5bD1 ILE 123 H 0.00 0.06 -0.32 -0.55 8.25 7.44 1n5bD1 ILE 123 HA 0.00 0.18 0.87 -0.75 4.18 4.48 1n5bD1 ILE 123 HB 0.00 -0.04 0.04 -0.04 1.89 1.86 1n5bD1 ILE 123 HG12 0.00 -0.13 -0.39 -0.04 1.49 0.93 1n5bD1 ILE 123 HG13 0.00 -0.01 -0.08 -0.04 1.21 1.08 1n5bD1 ILE 123 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 1n5bD1 ILE 123 HD13 0.00 0.10 -0.01 -0.04 0.88 0.92 1n5bD1 SER 124 H 0.00 0.18 -0.03 -0.55 8.46 8.06 1n5bD1 SER 124 HA -0.00 0.19 0.86 -0.75 4.49 4.79 1n5bD1 SER 124 HB2 -0.01 0.02 -0.12 -0.04 3.95 3.80 1n5bD1 SER 124 HB3 -0.01 -0.03 0.14 -0.04 3.93 4.00 1n5bD1 PRO 125 HA 0.01 0.07 0.47 -0.51 4.44 4.47 1n5bD1 PRO 125 HB2 0.01 0.10 -0.02 -0.04 2.28 2.33 1n5bD1 PRO 125 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 1n5bD1 PRO 125 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 1n5bD1 PRO 125 HG3 0.00 -0.02 -0.06 -0.04 2.03 1.91 1n5bD1 PRO 125 HD2 0.00 0.13 0.04 -0.04 3.68 3.81 1n5bD1 PRO 125 HD3 0.00 0.13 -0.57 -0.04 3.65 3.17 1n5bD1 PRO 126 HA 0.03 0.04 0.45 -0.51 4.44 4.45 1n5bD1 PRO 126 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 1n5bD1 PRO 126 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 1n5bD1 PRO 126 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1n5bD1 PRO 126 HG3 0.01 0.06 0.09 -0.04 2.03 2.14 1n5bD1 PRO 126 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1n5bD1 PRO 126 HD3 0.01 0.10 0.21 -0.04 3.65 3.93 1n5bD1 ARG 127 H 0.06 0.20 0.22 -0.55 8.46 8.38 1n5bD1 ARG 127 HA 0.04 0.14 0.89 -0.75 4.34 4.65 1n5bD1 ARG 127 HB2 0.08 -0.04 0.02 -0.04 1.90 1.92 1n5bD1 ARG 127 HB3 0.05 0.02 0.08 -0.04 1.80 1.91 1n5bD1 ARG 127 HG2 0.02 0.02 -0.16 -0.04 1.67 1.51 1n5bD1 ARG 127 HG3 0.02 0.17 -0.17 -0.04 1.67 1.66 1n5bD1 ARG 127 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1n5bD1 ARG 127 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1n5bD1 SER 128 H 0.04 0.12 0.15 -0.55 8.46 8.23 1n5bD1 SER 128 HA -0.00 0.18 0.86 -0.75 4.49 4.77 1n5bD1 SER 128 HB2 -0.06 0.03 0.11 -0.04 3.95 3.99 1n5bD1 SER 128 HB3 -0.02 0.00 0.03 -0.04 3.93 3.90 1n5bD1 PHE 129 H -0.29 0.31 0.23 -0.55 8.34 8.04 1n5bD1 PHE 129 HA -0.01 0.10 0.49 -0.75 4.62 4.45 1n5bD1 PHE 129 HB2 -0.01 -0.09 0.12 -0.04 3.15 3.14 1n5bD1 PHE 129 HB3 -0.01 0.14 -0.21 -0.04 3.06 2.95 1n5bD1 PHE 129 HD2 -0.01 -0.04 -0.20 -0.04 7.28 6.99 1n5bD1 PHE 129 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.31 1n5bD1 PHE 129 HZ -0.01 -0.00 -0.03 -0.04 7.32 7.25 1n5bD1 SER 130 H 0.23 0.14 0.05 -0.55 8.46 8.33 1n5bD1 SER 130 HA -0.05 0.24 0.73 -0.75 4.49 4.66 1n5bD1 SER 130 HB2 0.07 0.02 0.09 -0.04 3.95 4.09 1n5bD1 SER 130 HB3 0.03 0.03 0.07 -0.04 3.93 4.03