============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 14.900 -4.588 25.476 -99.200 -91.000 HIS 14 0.900 25.144 -8.737 27.280 -99.200 -91.000 PHE 23 1.000 23.397 -3.475 32.963 -99.200 -91.000 TYR 27 0.840 12.827 1.362 22.371 -99.200 -91.000 PHE 31 1.000 7.336 8.041 25.105 -99.200 -91.000 HIS 32 0.900 4.184 14.135 20.614 -99.200 -91.000 HIS 52 0.900 15.749 9.324 32.289 -99.200 -91.000 PHE 57 1.000 12.515 15.085 18.160 -99.200 -91.000 TRP 61 1.040 7.338 15.342 13.537 -99.200 -91.000 TRP6 61 1.020 9.333 16.607 13.504 -99.200 -91.000 PHE 63 1.000 8.683 13.711 22.431 -99.200 -91.000 TYR 64 0.840 14.193 7.405 20.438 -99.200 -91.000 TYR 67 0.840 12.500 5.509 32.064 -99.200 -91.000 TYR 68 0.840 20.095 2.109 31.379 -99.200 -91.000 PHE 71 1.000 17.383 -9.051 34.764 -99.200 -91.000 TYR 79 0.840 13.737 -9.304 37.998 -99.200 -91.000 HIS 85 0.900 1.712 9.105 26.990 -99.200 -91.000 TRP 96 1.040 12.807 -10.330 31.025 -99.200 -91.000 TRP6 96 1.020 13.779 -11.650 32.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a9bB1 MET 1 HA -0.00 -0.07 0.18 -0.75 4.52 3.88 1a9bB1 MET 1 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 1a9bB1 MET 1 HB3 0.00 -0.02 0.10 -0.04 2.03 2.07 1a9bB1 MET 1 HG2 0.01 -0.02 -0.03 -0.04 2.63 2.55 1a9bB1 MET 1 HG3 0.02 -0.01 -0.20 -0.04 2.56 2.33 1a9bB1 MET 1 HE3 0.05 0.00 -0.11 -0.04 2.10 2.00 1a9bB1 ILE 2 H -0.03 0.10 0.07 -0.55 8.25 7.85 1a9bB1 ILE 2 HA 0.01 0.18 1.00 -0.75 4.18 4.61 1a9bB1 ILE 2 HB -0.03 0.00 0.00 -0.04 1.89 1.82 1a9bB1 ILE 2 HG12 -0.02 -0.05 -0.07 -0.04 1.49 1.31 1a9bB1 ILE 2 HG13 -0.00 0.04 -0.40 -0.04 1.21 0.81 1a9bB1 ILE 2 HG23 -0.15 -0.01 0.02 -0.04 0.93 0.74 1a9bB1 ILE 2 HD13 0.01 -0.05 0.09 -0.04 0.88 0.90 1a9bB1 GLN 3 H 0.05 0.18 0.17 -0.55 8.47 8.32 1a9bB1 GLN 3 HA 0.18 0.23 0.76 -0.75 4.36 4.77 1a9bB1 GLN 3 HB2 0.07 -0.04 0.06 -0.04 2.15 2.20 1a9bB1 GLN 3 HB3 0.13 0.03 0.05 -0.04 2.02 2.18 1a9bB1 GLN 3 HG2 0.09 0.04 -0.17 -0.04 2.40 2.31 1a9bB1 GLN 3 HG3 0.05 0.03 -0.16 -0.04 2.39 2.27 1a9bB1 GLN 3 HE21 0.01 0.00 -0.10 -0.04 6.97 6.84 1a9bB1 GLN 3 HE22 0.04 0.00 -0.04 -0.04 7.69 7.65 1a9bB1 ARG 4 H 0.29 0.65 0.28 -0.55 8.46 9.13 1a9bB1 ARG 4 HA 0.11 0.08 0.83 -0.75 4.34 4.60 1a9bB1 ARG 4 HB2 0.18 -0.06 -0.08 -0.04 1.90 1.90 1a9bB1 ARG 4 HB3 0.12 0.28 0.04 -0.04 1.80 2.20 1a9bB1 ARG 4 HG2 0.06 -0.03 0.06 -0.04 1.67 1.72 1a9bB1 ARG 4 HG3 0.06 0.00 -0.36 -0.04 1.67 1.33 1a9bB1 ARG 4 HD2 0.05 0.08 -0.03 -0.04 3.22 3.29 1a9bB1 ARG 4 HD3 0.03 -0.06 -0.04 -0.04 3.22 3.10 1a9bB1 THR 5 H 0.10 0.11 0.10 -0.55 8.28 8.05 1a9bB1 THR 5 HA 0.14 0.07 0.61 -0.75 4.39 4.47 1a9bB1 THR 5 HB 0.09 -0.00 0.07 -0.04 4.32 4.43 1a9bB1 THR 5 HG23 0.06 -0.01 0.02 -0.04 1.22 1.24 1a9bB1 PRO 6 HA 0.16 0.19 0.45 -0.51 4.44 4.73 1a9bB1 PRO 6 HB2 -0.15 0.04 -0.11 -0.04 2.28 2.01 1a9bB1 PRO 6 HB3 -0.32 -0.00 0.01 -0.04 2.02 1.67 1a9bB1 PRO 6 HG2 -0.06 0.01 0.03 -0.04 2.03 1.97 1a9bB1 PRO 6 HG3 -0.20 0.00 -0.06 -0.04 2.03 1.72 1a9bB1 PRO 6 HD2 0.06 0.04 0.16 -0.04 3.68 3.89 1a9bB1 PRO 6 HD3 -0.26 0.17 0.20 -0.04 3.65 3.72 1a9bB1 LYS 7 H 0.09 0.72 0.38 -0.55 8.42 9.06 1a9bB1 LYS 7 HA 0.03 0.08 0.66 -0.75 4.32 4.34 1a9bB1 LYS 7 HB2 0.02 -0.08 0.09 -0.04 1.87 1.85 1a9bB1 LYS 7 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 1a9bB1 LYS 7 HG2 0.04 0.01 -0.01 -0.04 1.46 1.45 1a9bB1 LYS 7 HG3 0.05 0.13 -0.00 -0.04 1.46 1.60 1a9bB1 LYS 7 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1a9bB1 LYS 7 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1a9bB1 LYS 7 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.88 1a9bB1 LYS 7 HE3 0.04 0.07 -0.07 -0.04 2.99 2.99 1a9bB1 ILE 8 H 0.04 0.21 0.21 -0.55 8.25 8.15 1a9bB1 ILE 8 HA 0.04 0.36 0.94 -0.75 4.18 4.76 1a9bB1 ILE 8 HB 0.04 -0.04 -0.02 -0.04 1.89 1.83 1a9bB1 ILE 8 HG12 -0.03 0.02 -0.28 -0.04 1.49 1.16 1a9bB1 ILE 8 HG13 -0.00 0.02 -0.61 -0.04 1.21 0.58 1a9bB1 ILE 8 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.73 1a9bB1 ILE 8 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 1a9bB1 GLN 9 H 0.18 0.32 0.11 -0.55 8.47 8.54 1a9bB1 GLN 9 HA 0.18 0.09 0.63 -0.75 4.36 4.51 1a9bB1 GLN 9 HB2 0.37 -0.01 0.10 -0.04 2.15 2.56 1a9bB1 GLN 9 HB3 0.23 0.02 -0.01 -0.04 2.02 2.22 1a9bB1 GLN 9 HG2 0.11 0.06 0.10 -0.04 2.40 2.63 1a9bB1 GLN 9 HG3 0.14 -0.01 -0.33 -0.04 2.39 2.15 1a9bB1 GLN 9 HE21 0.05 -0.01 -0.06 -0.04 6.97 6.91 1a9bB1 GLN 9 HE22 0.29 -0.00 -0.11 -0.04 7.69 7.83 1a9bB1 VAL 10 H 0.22 0.20 0.08 -0.55 8.24 8.20 1a9bB1 VAL 10 HA 0.09 0.40 1.16 -0.75 4.13 5.02 1a9bB1 VAL 10 HB 0.24 -0.04 -0.04 -0.04 2.12 2.24 1a9bB1 VAL 10 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 1a9bB1 VAL 10 HG23 0.10 0.02 -0.13 -0.04 0.95 0.90 1a9bB1 TYR 11 H -0.34 0.71 0.30 -0.55 8.29 8.41 1a9bB1 TYR 11 HA 0.44 0.09 0.76 -0.75 4.56 5.10 1a9bB1 TYR 11 HB2 0.14 -0.02 0.12 -0.04 3.06 3.27 1a9bB1 TYR 11 HB3 0.16 0.04 -0.18 -0.04 2.98 2.96 1a9bB1 TYR 11 HD2 0.07 0.01 -0.41 -0.04 7.15 6.79 1a9bB1 TYR 11 HE2 0.07 -0.01 -0.11 -0.04 6.85 6.76 1a9bB1 SER 12 H 0.38 0.28 0.15 -0.55 8.46 8.72 1a9bB1 SER 12 HA -0.11 0.38 1.10 -0.75 4.49 5.11 1a9bB1 SER 12 HB2 0.24 -0.05 0.09 -0.04 3.95 4.18 1a9bB1 SER 12 HB3 0.04 -0.06 -0.08 -0.04 3.93 3.79 1a9bB1 ARG 13 H 0.08 0.33 0.29 -0.55 8.46 8.61 1a9bB1 ARG 13 HA -0.04 0.06 0.42 -0.75 4.34 4.02 1a9bB1 ARG 13 HB2 -0.09 -0.00 0.11 -0.04 1.90 1.88 1a9bB1 ARG 13 HB3 -0.08 -0.13 0.19 -0.04 1.80 1.74 1a9bB1 ARG 13 HG2 -1.26 0.03 -0.20 -0.04 1.67 0.21 1a9bB1 ARG 13 HG3 -0.36 0.01 0.00 -0.04 1.67 1.29 1a9bB1 ARG 13 HD2 -0.26 -0.01 -0.05 -0.04 3.22 2.86 1a9bB1 ARG 13 HD3 -0.30 0.01 -0.05 -0.04 3.22 2.84 1a9bB1 HIS 14 H 0.08 0.01 0.00 -0.55 8.41 7.96 1a9bB1 HIS 14 HA 0.08 0.24 0.87 -0.75 4.63 5.07 1a9bB1 HIS 14 HB2 0.07 -0.01 0.01 -0.04 3.26 3.29 1a9bB1 HIS 14 HB3 0.06 0.08 0.06 -0.04 3.20 3.35 1a9bB1 HIS 14 HD2 0.11 -0.00 -0.01 -0.04 6.97 7.02 1a9bB1 HIS 14 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 1a9bB1 PRO 15 HA 0.17 0.01 0.45 -0.51 4.44 4.56 1a9bB1 PRO 15 HB2 0.09 -0.00 0.08 -0.04 2.28 2.41 1a9bB1 PRO 15 HB3 0.09 0.05 0.09 -0.04 2.02 2.21 1a9bB1 PRO 15 HG2 0.08 0.02 0.08 -0.04 2.03 2.17 1a9bB1 PRO 15 HG3 0.10 0.06 0.08 -0.04 2.03 2.23 1a9bB1 PRO 15 HD2 0.15 0.07 0.19 -0.04 3.68 4.05 1a9bB1 PRO 15 HD3 0.16 0.18 0.19 -0.04 3.65 4.13 1a9bB1 ALA 16 H 0.24 0.11 0.21 -0.55 8.40 8.42 1a9bB1 ALA 16 HA 0.17 0.06 0.43 -0.75 4.34 4.25 1a9bB1 ALA 16 HB3 0.42 -0.02 0.08 -0.04 1.41 1.85 1a9bB1 GLU 17 H 0.05 0.28 0.08 -0.55 8.60 8.45 1a9bB1 GLU 17 HA 0.05 0.07 0.70 -0.75 4.29 4.35 1a9bB1 GLU 17 HB2 0.03 0.07 -0.06 -0.04 2.09 2.09 1a9bB1 GLU 17 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1a9bB1 GLU 17 HG2 0.00 -0.04 -0.08 -0.04 2.34 2.18 1a9bB1 GLU 17 HG3 0.01 0.16 -0.25 -0.04 2.34 2.22 1a9bB1 ASN 18 H 0.04 0.12 -0.00 -0.55 8.53 8.15 1a9bB1 ASN 18 HA 0.04 0.03 0.13 -0.75 4.76 4.21 1a9bB1 ASN 18 HB2 0.03 0.01 0.04 -0.04 2.88 2.92 1a9bB1 ASN 18 HB3 0.04 0.01 -0.08 -0.04 2.79 2.71 1a9bB1 ASN 18 HD21 0.05 0.05 -0.14 -0.04 7.03 6.94 1a9bB1 ASN 18 HD22 0.04 0.02 -0.05 -0.04 7.74 7.71 1a9bB1 GLY 19 H -0.01 0.55 0.16 -0.55 8.43 8.59 1a9bB1 GLY 19 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1a9bB1 GLY 19 HA3 -0.01 0.07 0.49 -0.51 4.01 4.05 1a9bB1 LYS 20 H -0.06 0.48 -0.21 -0.55 8.42 8.07 1a9bB1 LYS 20 HA -0.05 0.12 1.01 -0.75 4.32 4.66 1a9bB1 LYS 20 HB2 -0.04 0.04 0.04 -0.04 1.87 1.87 1a9bB1 LYS 20 HB3 -0.03 -0.01 0.04 -0.04 1.79 1.75 1a9bB1 LYS 20 HG2 -0.01 0.11 -0.28 -0.04 1.46 1.24 1a9bB1 LYS 20 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1a9bB1 LYS 20 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1a9bB1 LYS 20 HD3 -0.02 0.14 -0.23 -0.04 1.68 1.52 1a9bB1 LYS 20 HE2 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1a9bB1 LYS 20 HE3 -0.01 0.05 -0.12 -0.04 2.99 2.87 1a9bB1 SER 21 H -0.06 0.09 0.15 -0.55 8.46 8.09 1a9bB1 SER 21 HA -0.20 0.11 0.50 -0.75 4.49 4.14 1a9bB1 SER 21 HB2 -0.04 -0.04 0.15 -0.04 3.95 3.98 1a9bB1 SER 21 HB3 -0.10 0.03 0.01 -0.04 3.93 3.82 1a9bB1 ASN 22 H -0.37 0.83 0.53 -0.55 8.53 8.97 1a9bB1 ASN 22 HA 0.12 0.11 0.74 -0.75 4.76 4.98 1a9bB1 ASN 22 HB2 -0.31 0.16 -0.08 -0.04 2.88 2.61 1a9bB1 ASN 22 HB3 -0.49 -0.06 -0.04 -0.04 2.79 2.15 1a9bB1 ASN 22 HD21 0.17 0.36 -0.38 -0.04 7.03 7.14 1a9bB1 ASN 22 HD22 0.02 -0.06 -0.11 -0.04 7.74 7.55 1a9bB1 PHE 23 H 0.29 0.09 0.24 -0.55 8.34 8.40 1a9bB1 PHE 23 HA 0.15 0.24 1.18 -0.75 4.62 5.43 1a9bB1 PHE 23 HB2 -0.03 -0.11 0.14 -0.04 3.15 3.10 1a9bB1 PHE 23 HB3 -0.01 0.07 -0.08 -0.04 3.06 3.00 1a9bB1 PHE 23 HD2 0.12 -0.03 -0.25 -0.04 7.28 7.08 1a9bB1 PHE 23 HE2 0.11 0.01 -0.12 -0.04 7.38 7.33 1a9bB1 PHE 23 HZ 0.06 0.01 -0.06 -0.04 7.32 7.28 1a9bB1 LEU 24 H -0.06 0.68 0.33 -0.55 8.37 8.77 1a9bB1 LEU 24 HA -0.79 0.18 0.79 -0.75 4.35 3.77 1a9bB1 LEU 24 HB2 -1.59 -0.06 -0.01 -0.04 1.64 -0.05 1a9bB1 LEU 24 HB3 -0.45 -0.04 0.12 -0.04 1.64 1.24 1a9bB1 LEU 24 HG -0.47 0.01 -0.24 -0.04 1.64 0.90 1a9bB1 LEU 24 HD13 -1.40 0.04 -0.08 -0.04 0.93 -0.54 1a9bB1 LEU 24 HD23 -0.57 -0.01 -0.11 -0.04 0.89 0.16 1a9bB1 ASN 25 H -0.50 0.87 0.36 -0.55 8.53 8.72 1a9bB1 ASN 25 HA -0.11 0.32 1.16 -0.75 4.76 5.37 1a9bB1 ASN 25 HB2 -1.50 -0.07 -0.12 -0.04 2.88 1.15 1a9bB1 ASN 25 HB3 -0.54 0.02 -0.16 -0.04 2.79 2.07 1a9bB1 ASN 25 HD21 -0.08 -0.06 -0.19 -0.04 7.03 6.66 1a9bB1 ASN 25 HD22 -0.19 0.04 -0.40 -0.04 7.74 7.15 1a9bB1 CYS 26 H 0.04 0.75 0.26 -0.55 8.50 9.00 1a9bB1 CYS 26 HA 0.05 0.22 0.98 -0.75 4.58 5.07 1a9bB1 CYS 26 HB2 -0.02 -0.01 -0.08 -0.04 2.97 2.82 1a9bB1 CYS 26 HB3 0.07 -0.03 0.13 -0.04 2.97 3.09 1a9bB1 TYR 27 H 0.38 0.68 0.23 -0.55 8.29 9.03 1a9bB1 TYR 27 HA 0.23 0.21 1.03 -0.75 4.56 5.28 1a9bB1 TYR 27 HB2 0.40 -0.04 0.01 -0.04 3.06 3.39 1a9bB1 TYR 27 HB3 0.36 -0.01 0.17 -0.04 2.98 3.46 1a9bB1 TYR 27 HD2 0.15 0.06 -0.06 -0.04 7.15 7.26 1a9bB1 TYR 27 HE2 0.06 -0.03 -0.17 -0.04 6.85 6.68 1a9bB1 VAL 28 H 0.16 0.43 0.25 -0.55 8.24 8.53 1a9bB1 VAL 28 HA -0.04 0.47 1.02 -0.75 4.13 4.83 1a9bB1 VAL 28 HB -0.17 0.03 -0.03 -0.04 2.12 1.91 1a9bB1 VAL 28 HG13 -0.07 -0.01 -0.20 -0.04 0.97 0.65 1a9bB1 VAL 28 HG23 0.15 -0.03 0.01 -0.04 0.95 1.04 1a9bB1 SER 29 H 0.01 0.53 0.32 -0.55 8.46 8.78 1a9bB1 SER 29 HA 0.17 0.27 1.01 -0.75 4.49 5.18 1a9bB1 SER 29 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.88 1a9bB1 SER 29 HB3 -0.50 0.03 -0.17 -0.04 3.93 3.25 1a9bB1 GLY 30 H 0.02 0.22 0.05 -0.55 8.43 8.17 1a9bB1 GLY 30 HA2 0.02 -0.08 0.28 -0.51 4.01 3.73 1a9bB1 GLY 30 HA3 0.05 0.04 0.32 -0.51 4.01 3.91 1a9bB1 PHE 31 H -0.01 0.11 -0.61 -0.55 8.34 7.28 1a9bB1 PHE 31 HA 0.02 0.25 0.19 -0.75 4.62 4.32 1a9bB1 PHE 31 HB2 -0.54 0.06 0.02 -0.04 3.15 2.64 1a9bB1 PHE 31 HB3 -0.23 -0.09 -0.05 -0.04 3.06 2.65 1a9bB1 PHE 31 HD2 -0.02 0.11 -0.30 -0.04 7.28 7.02 1a9bB1 PHE 31 HE2 0.01 0.15 -0.26 -0.04 7.38 7.24 1a9bB1 PHE 31 HZ 0.09 -0.05 -0.28 -0.04 7.32 7.04 1a9bB1 HIS 32 H 0.38 0.49 0.23 -0.55 8.41 8.97 1a9bB1 HIS 32 HA 0.44 -0.08 0.32 -0.75 4.63 4.55 1a9bB1 HIS 32 HB2 0.11 0.08 -0.44 -0.04 3.26 2.97 1a9bB1 HIS 32 HB3 0.15 -0.01 -0.02 -0.04 3.20 3.28 1a9bB1 HIS 32 HD2 -0.24 0.11 0.01 -0.04 6.97 6.80 1a9bB1 HIS 32 HE1 0.07 -0.05 0.05 -0.04 7.75 7.77 1a9bB1 PRO 33 HA -0.18 0.12 0.36 -0.51 4.44 4.23 1a9bB1 PRO 33 HB2 0.02 -0.10 0.12 -0.04 2.28 2.28 1a9bB1 PRO 33 HB3 0.14 0.09 0.14 -0.04 2.02 2.34 1a9bB1 PRO 33 HG2 0.04 0.01 0.01 -0.04 2.03 2.06 1a9bB1 PRO 33 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 1a9bB1 PRO 33 HD2 0.09 0.08 0.58 -0.04 3.68 4.39 1a9bB1 PRO 33 HD3 0.19 0.15 0.06 -0.04 3.65 4.01 1a9bB1 SER 34 H -0.23 0.11 0.11 -0.55 8.46 7.90 1a9bB1 SER 34 HA -0.24 0.10 0.25 -0.75 4.49 3.85 1a9bB1 SER 34 HB2 -0.41 0.02 -0.04 -0.04 3.95 3.48 1a9bB1 SER 34 HB3 -1.45 0.04 0.07 -0.04 3.93 2.55 1a9bB1 ASP 35 H -0.03 -0.01 -0.10 -0.55 8.40 7.72 1a9bB1 ASP 35 HA -0.02 -0.00 0.37 -0.75 4.63 4.23 1a9bB1 ASP 35 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.68 1a9bB1 ASP 35 HB3 -0.02 0.03 -0.05 -0.04 2.70 2.62 1a9bB1 ILE 36 H -0.02 0.22 0.26 -0.55 8.25 8.16 1a9bB1 ILE 36 HA 0.01 0.11 0.69 -0.75 4.18 4.23 1a9bB1 ILE 36 HB -0.16 0.15 -0.24 -0.04 1.89 1.60 1a9bB1 ILE 36 HG12 -0.28 -0.05 -0.19 -0.04 1.49 0.93 1a9bB1 ILE 36 HG13 -0.16 0.13 0.03 -0.04 1.21 1.17 1a9bB1 ILE 36 HG23 -0.26 0.00 -0.09 -0.04 0.93 0.54 1a9bB1 ILE 36 HD13 -0.90 -0.03 -0.15 -0.04 0.88 -0.24 1a9bB1 GLU 37 H -0.10 0.68 0.30 -0.55 8.60 8.94 1a9bB1 GLU 37 HA -0.14 0.16 0.98 -0.75 4.29 4.52 1a9bB1 GLU 37 HB2 -0.08 -0.01 0.12 -0.04 2.09 2.07 1a9bB1 GLU 37 HB3 -0.10 0.01 -0.04 -0.04 1.99 1.82 1a9bB1 GLU 37 HG2 -0.07 0.05 0.04 -0.04 2.34 2.32 1a9bB1 GLU 37 HG3 -0.06 -0.04 -0.22 -0.04 2.34 1.99 1a9bB1 VAL 38 H -0.42 0.23 0.14 -0.55 8.24 7.65 1a9bB1 VAL 38 HA -0.28 0.37 1.14 -0.75 4.13 4.60 1a9bB1 VAL 38 HB -1.73 -0.02 0.06 -0.04 2.12 0.38 1a9bB1 VAL 38 HG13 -0.31 0.00 -0.16 -0.04 0.97 0.46 1a9bB1 VAL 38 HG23 -0.38 -0.01 -0.22 -0.04 0.95 0.30 1a9bB1 ASP 39 H -0.16 0.77 0.38 -0.55 8.40 8.83 1a9bB1 ASP 39 HA -0.11 0.22 0.93 -0.75 4.63 4.91 1a9bB1 ASP 39 HB2 -0.07 -0.08 0.03 -0.04 2.71 2.56 1a9bB1 ASP 39 HB3 -0.05 0.02 -0.03 -0.04 2.70 2.60 1a9bB1 LEU 40 H -0.04 0.29 0.16 -0.55 8.37 8.23 1a9bB1 LEU 40 HA -0.04 0.18 0.97 -0.75 4.35 4.71 1a9bB1 LEU 40 HB2 -0.02 0.02 0.10 -0.04 1.64 1.70 1a9bB1 LEU 40 HB3 -0.04 0.02 -0.03 -0.04 1.64 1.55 1a9bB1 LEU 40 HG -0.01 -0.02 -0.22 -0.04 1.64 1.35 1a9bB1 LEU 40 HD13 -0.03 0.01 -0.22 -0.04 0.93 0.64 1a9bB1 LEU 40 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.67 1a9bB1 LEU 41 H 0.00 0.81 0.31 -0.55 8.37 8.95 1a9bB1 LEU 41 HA -0.01 0.26 0.85 -0.75 4.35 4.69 1a9bB1 LEU 41 HB2 0.02 -0.14 -0.08 -0.04 1.64 1.40 1a9bB1 LEU 41 HB3 -0.01 -0.03 -0.22 -0.04 1.64 1.34 1a9bB1 LEU 41 HG -0.02 -0.06 -0.37 -0.04 1.64 1.15 1a9bB1 LEU 41 HD13 -0.01 -0.01 -0.26 -0.04 0.93 0.61 1a9bB1 LEU 41 HD23 -0.02 0.08 -0.30 -0.04 0.89 0.61 1a9bB1 LYS 42 H -0.05 0.91 0.05 -0.55 8.42 8.78 1a9bB1 LYS 42 HA -0.37 0.15 0.87 -0.75 4.32 4.22 1a9bB1 LYS 42 HB2 -0.01 -0.02 -0.17 -0.04 1.87 1.63 1a9bB1 LYS 42 HB3 -0.08 0.03 0.08 -0.04 1.79 1.77 1a9bB1 LYS 42 HG2 -1.13 0.01 -0.08 -0.04 1.46 0.22 1a9bB1 LYS 42 HG3 -0.06 -0.02 -0.07 -0.04 1.46 1.27 1a9bB1 LYS 42 HD2 -0.09 0.00 -0.05 -0.04 1.69 1.50 1a9bB1 LYS 42 HD3 -0.22 0.02 -0.33 -0.04 1.68 1.11 1a9bB1 LYS 42 HE2 -0.14 -0.04 -0.09 -0.04 2.99 2.68 1a9bB1 LYS 42 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1a9bB1 ASN 43 H -0.15 0.57 0.19 -0.55 8.53 8.59 1a9bB1 ASN 43 HA -0.06 0.03 0.37 -0.75 4.76 4.34 1a9bB1 ASN 43 HB2 -0.09 0.25 0.17 -0.04 2.88 3.17 1a9bB1 ASN 43 HB3 -0.05 -0.01 0.27 -0.04 2.79 2.96 1a9bB1 ASN 43 HD21 -0.05 -0.07 -0.04 -0.04 7.03 6.83 1a9bB1 ASN 43 HD22 -0.06 0.04 -0.01 -0.04 7.74 7.67 1a9bB1 GLY 44 H -0.03 0.07 -0.18 -0.55 8.43 7.74 1a9bB1 GLY 44 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.72 1a9bB1 GLY 44 HA3 -0.02 0.12 0.36 -0.51 4.01 3.97 1a9bB1 GLU 45 H -0.04 0.51 -0.61 -0.55 8.60 7.92 1a9bB1 GLU 45 HA -0.02 0.04 0.48 -0.75 4.29 4.03 1a9bB1 GLU 45 HB2 -0.03 0.14 0.06 -0.04 2.09 2.21 1a9bB1 GLU 45 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.95 1a9bB1 GLU 45 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.30 1a9bB1 GLU 45 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.28 1a9bB1 ARG 46 H -0.02 0.11 0.13 -0.55 8.46 8.12 1a9bB1 ARG 46 HA -0.02 0.13 0.64 -0.75 4.34 4.33 1a9bB1 ARG 46 HB2 -0.02 -0.01 0.03 -0.04 1.90 1.86 1a9bB1 ARG 46 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.78 1a9bB1 ARG 46 HG2 -0.02 0.21 -0.28 -0.04 1.67 1.53 1a9bB1 ARG 46 HG3 -0.03 -0.07 -0.01 -0.04 1.67 1.51 1a9bB1 ARG 46 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.16 1a9bB1 ARG 46 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.07 1a9bB1 ILE 47 H -0.01 0.78 0.35 -0.55 8.25 8.81 1a9bB1 ILE 47 HA 0.00 -0.01 0.48 -0.75 4.18 3.90 1a9bB1 ILE 47 HB 0.00 -0.01 0.08 -0.04 1.89 1.91 1a9bB1 ILE 47 HG12 0.04 -0.02 -0.10 -0.04 1.49 1.36 1a9bB1 ILE 47 HG13 0.02 0.09 -0.15 -0.04 1.21 1.13 1a9bB1 ILE 47 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 1a9bB1 ILE 47 HD13 0.09 -0.02 -0.22 -0.04 0.88 0.68 1a9bB1 GLU 48 H -0.00 0.06 0.12 -0.55 8.60 8.24 1a9bB1 GLU 48 HA -0.00 0.11 0.39 -0.75 4.29 4.04 1a9bB1 GLU 48 HB2 -0.00 -0.06 0.23 -0.04 2.09 2.22 1a9bB1 GLU 48 HB3 -0.00 0.01 0.12 -0.04 1.99 2.08 1a9bB1 GLU 48 HG2 -0.00 0.05 0.09 -0.04 2.34 2.43 1a9bB1 GLU 48 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.34 1a9bB1 LYS 49 H -0.00 0.05 0.11 -0.55 8.42 8.02 1a9bB1 LYS 49 HA 0.00 0.07 0.52 -0.75 4.32 4.15 1a9bB1 LYS 49 HB2 -0.00 -0.04 0.20 -0.04 1.87 1.98 1a9bB1 LYS 49 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 1a9bB1 LYS 49 HG2 0.00 0.05 0.05 -0.04 1.46 1.52 1a9bB1 LYS 49 HG3 0.00 -0.05 0.08 -0.04 1.46 1.45 1a9bB1 LYS 49 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1a9bB1 LYS 49 HD3 0.00 0.01 0.03 -0.04 1.68 1.67 1a9bB1 LYS 49 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 1a9bB1 LYS 49 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 1a9bB1 VAL 50 H 0.00 0.27 0.36 -0.55 8.24 8.32 1a9bB1 VAL 50 HA -0.06 0.12 0.89 -0.75 4.13 4.32 1a9bB1 VAL 50 HB 0.05 0.02 0.12 -0.04 2.12 2.27 1a9bB1 VAL 50 HG13 0.05 0.03 -0.11 -0.04 0.97 0.90 1a9bB1 VAL 50 HG23 -0.00 0.01 -0.25 -0.04 0.95 0.67 1a9bB1 GLU 51 H -0.34 0.60 0.39 -0.55 8.60 8.71 1a9bB1 GLU 51 HA -0.17 0.14 0.86 -0.75 4.29 4.37 1a9bB1 GLU 51 HB2 -1.49 -0.00 0.06 -0.04 2.09 0.61 1a9bB1 GLU 51 HB3 -0.34 -0.00 0.09 -0.04 1.99 1.69 1a9bB1 GLU 51 HG2 -0.18 -0.02 -0.03 -0.04 2.34 2.07 1a9bB1 GLU 51 HG3 -0.08 -0.02 -0.01 -0.04 2.34 2.18 1a9bB1 HIS 52 H -0.32 0.24 0.24 -0.55 8.41 8.03 1a9bB1 HIS 52 HA -0.34 0.33 1.09 -0.75 4.63 4.95 1a9bB1 HIS 52 HB2 -1.50 -0.02 0.03 -0.04 3.26 1.73 1a9bB1 HIS 52 HB3 -0.90 -0.00 -0.17 -0.04 3.20 2.09 1a9bB1 HIS 52 HD2 -0.09 0.01 0.06 -0.04 6.97 6.90 1a9bB1 HIS 52 HE1 -0.04 -0.09 0.02 -0.04 7.75 7.60 1a9bB1 SER 53 H 0.07 0.56 0.34 -0.55 8.46 8.88 1a9bB1 SER 53 HA 0.01 0.03 0.45 -0.75 4.49 4.23 1a9bB1 SER 53 HB2 0.09 0.00 0.16 -0.04 3.95 4.16 1a9bB1 SER 53 HB3 0.13 0.02 0.17 -0.04 3.93 4.21 1a9bB1 ASP 54 H 0.00 0.06 0.18 -0.55 8.40 8.09 1a9bB1 ASP 54 HA 0.01 0.10 0.58 -0.75 4.63 4.57 1a9bB1 ASP 54 HB2 0.00 -0.02 0.08 -0.04 2.71 2.73 1a9bB1 ASP 54 HB3 0.01 0.06 0.05 -0.04 2.70 2.77 1a9bB1 LEU 55 H 0.07 0.09 0.17 -0.55 8.37 8.15 1a9bB1 LEU 55 HA 0.05 0.13 0.50 -0.75 4.35 4.27 1a9bB1 LEU 55 HB2 0.04 0.01 0.14 -0.04 1.64 1.79 1a9bB1 LEU 55 HB3 0.03 -0.05 0.19 -0.04 1.64 1.77 1a9bB1 LEU 55 HG 0.04 0.06 -0.21 -0.04 1.64 1.48 1a9bB1 LEU 55 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.79 1a9bB1 LEU 55 HD23 -0.27 -0.02 -0.02 -0.04 0.89 0.54 1a9bB1 SER 56 H -0.24 0.40 0.40 -0.55 8.46 8.47 1a9bB1 SER 56 HA -0.07 0.15 0.81 -0.75 4.49 4.63 1a9bB1 SER 56 HB2 -0.18 0.06 -0.12 -0.04 3.95 3.67 1a9bB1 SER 56 HB3 -0.86 -0.01 0.00 -0.04 3.93 3.02 1a9bB1 PHE 57 H -0.48 0.26 0.17 -0.55 8.34 7.73 1a9bB1 PHE 57 HA -0.12 0.21 0.76 -0.75 4.62 4.72 1a9bB1 PHE 57 HB2 -0.26 0.06 -0.39 -0.04 3.15 2.52 1a9bB1 PHE 57 HB3 -0.38 0.01 -0.35 -0.04 3.06 2.30 1a9bB1 PHE 57 HD2 0.07 0.08 -0.27 -0.04 7.28 7.12 1a9bB1 PHE 57 HE2 0.20 -0.01 -0.05 -0.04 7.38 7.48 1a9bB1 PHE 57 HZ 0.22 -0.02 -0.03 -0.04 7.32 7.45 1a9bB1 SER 58 H 0.22 0.49 0.12 -0.55 8.46 8.74 1a9bB1 SER 58 HA 0.04 0.18 0.71 -0.75 4.49 4.67 1a9bB1 SER 58 HB2 -0.03 -0.12 0.16 -0.04 3.95 3.92 1a9bB1 SER 58 HB3 0.06 0.06 0.04 -0.04 3.93 4.06 1a9bB1 LYS 59 H -0.12 0.15 0.14 -0.55 8.42 8.03 1a9bB1 LYS 59 HA -0.43 0.12 0.31 -0.75 4.32 3.57 1a9bB1 LYS 59 HB2 -0.18 0.03 0.14 -0.04 1.87 1.82 1a9bB1 LYS 59 HB3 -0.16 -0.04 0.14 -0.04 1.79 1.69 1a9bB1 LYS 59 HG2 -0.27 0.04 -0.40 -0.04 1.46 0.79 1a9bB1 LYS 59 HG3 -0.29 0.02 0.02 -0.04 1.46 1.17 1a9bB1 LYS 59 HD2 -0.11 0.00 0.00 -0.04 1.69 1.55 1a9bB1 LYS 59 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.51 1a9bB1 LYS 59 HE2 -0.08 0.00 -0.05 -0.04 2.99 2.83 1a9bB1 LYS 59 HE3 -0.10 0.01 -0.04 -0.04 2.99 2.83 1a9bB1 ASP 60 H -0.18 0.05 -0.19 -0.55 8.40 7.53 1a9bB1 ASP 60 HA -0.30 0.16 0.50 -0.75 4.63 4.23 1a9bB1 ASP 60 HB2 -0.03 0.07 0.16 -0.04 2.71 2.87 1a9bB1 ASP 60 HB3 -0.08 -0.01 0.08 -0.04 2.70 2.65 1a9bB1 TRP 61 H -0.43 0.48 -0.76 -0.55 7.97 6.71 1a9bB1 TRP 61 HA -0.12 0.07 0.18 -0.75 4.62 3.99 1a9bB1 TRP 61 HB2 -0.20 0.19 0.14 -0.04 3.23 3.31 1a9bB1 TRP 61 HB3 -0.28 -0.07 0.11 -0.04 3.23 2.95 1a9bB1 TRP 61 HD1 -0.09 0.06 -0.18 -0.04 7.22 6.97 1a9bB1 TRP 61 HE1 -0.03 -0.05 -0.02 -0.04 10.20 10.05 1a9bB1 TRP 61 HE3 -0.42 -0.02 -0.02 -0.04 7.59 7.09 1a9bB1 TRP 61 HZ2 0.01 -0.04 0.00 -0.04 7.44 7.37 1a9bB1 TRP 61 HZ3 0.18 -0.04 -0.02 -0.04 7.13 7.21 1a9bB1 TRP 61 HH2 0.06 -0.04 -0.00 -0.04 7.19 7.16 1a9bB1 SER 62 H -0.01 -0.10 -0.57 -0.55 8.46 7.24 1a9bB1 SER 62 HA 0.02 0.23 0.30 -0.75 4.49 4.28 1a9bB1 SER 62 HB2 0.02 -0.18 0.01 -0.04 3.95 3.76 1a9bB1 SER 62 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 1a9bB1 PHE 63 H -0.20 0.65 0.19 -0.55 8.34 8.42 1a9bB1 PHE 63 HA -0.14 0.21 0.71 -0.75 4.62 4.64 1a9bB1 PHE 63 HB2 -1.04 0.08 -0.06 -0.04 3.15 2.08 1a9bB1 PHE 63 HB3 -0.58 -0.02 -0.01 -0.04 3.06 2.41 1a9bB1 PHE 63 HD2 -0.24 0.13 -0.15 -0.04 7.28 6.98 1a9bB1 PHE 63 HE2 -0.38 -0.06 -0.05 -0.04 7.38 6.84 1a9bB1 PHE 63 HZ -0.18 -0.03 -0.01 -0.04 7.32 7.06 1a9bB1 TYR 64 H -0.14 0.55 0.33 -0.55 8.29 8.48 1a9bB1 TYR 64 HA 0.15 0.22 0.79 -0.75 4.56 4.97 1a9bB1 TYR 64 HB2 0.12 0.08 0.06 -0.04 3.06 3.29 1a9bB1 TYR 64 HB3 0.01 -0.11 -0.10 -0.04 2.98 2.74 1a9bB1 TYR 64 HD2 0.17 0.03 -0.28 -0.04 7.15 7.02 1a9bB1 TYR 64 HE2 0.04 -0.01 -0.29 -0.04 6.85 6.55 1a9bB1 LEU 65 H 0.46 0.76 0.38 -0.55 8.37 9.42 1a9bB1 LEU 65 HA 0.31 0.18 0.79 -0.75 4.35 4.87 1a9bB1 LEU 65 HB2 0.44 -0.02 -0.01 -0.04 1.64 2.01 1a9bB1 LEU 65 HB3 0.23 -0.02 -0.03 -0.04 1.64 1.78 1a9bB1 LEU 65 HG 0.41 -0.05 -0.45 -0.04 1.64 1.51 1a9bB1 LEU 65 HD13 0.30 0.00 -0.10 -0.04 0.93 1.09 1a9bB1 LEU 65 HD23 0.15 0.02 -0.15 -0.04 0.89 0.87 1a9bB1 LEU 66 H 0.20 0.16 0.13 -0.55 8.37 8.32 1a9bB1 LEU 66 HA 0.41 0.26 0.98 -0.75 4.35 5.24 1a9bB1 LEU 66 HB2 0.30 0.05 -0.07 -0.04 1.64 1.88 1a9bB1 LEU 66 HB3 0.20 -0.09 0.13 -0.04 1.64 1.83 1a9bB1 LEU 66 HG 0.27 -0.01 -0.38 -0.04 1.64 1.48 1a9bB1 LEU 66 HD13 0.19 0.03 -0.15 -0.04 0.93 0.97 1a9bB1 LEU 66 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.65 1a9bB1 TYR 67 H 0.43 0.59 0.29 -0.55 8.29 9.05 1a9bB1 TYR 67 HA 0.11 0.33 1.17 -0.75 4.56 5.41 1a9bB1 TYR 67 HB2 0.04 -0.03 0.14 -0.04 3.06 3.17 1a9bB1 TYR 67 HB3 -0.00 0.04 0.02 -0.04 2.98 2.99 1a9bB1 TYR 67 HD2 0.04 0.02 -0.12 -0.04 7.15 7.06 1a9bB1 TYR 67 HE2 -0.08 0.01 -0.05 -0.04 6.85 6.68 1a9bB1 TYR 68 H -0.26 0.71 0.37 -0.55 8.29 8.56 1a9bB1 TYR 68 HA -0.00 0.36 0.83 -0.75 4.56 5.00 1a9bB1 TYR 68 HB2 0.14 -0.03 -0.05 -0.04 3.06 3.08 1a9bB1 TYR 68 HB3 0.01 0.01 -0.20 -0.04 2.98 2.75 1a9bB1 TYR 68 HD2 0.14 -0.02 -0.43 -0.04 7.15 6.80 1a9bB1 TYR 68 HE2 -0.00 -0.01 -0.17 -0.04 6.85 6.63 1a9bB1 THR 69 H 0.09 0.52 0.36 -0.55 8.28 8.70 1a9bB1 THR 69 HA 0.01 0.10 0.75 -0.75 4.39 4.49 1a9bB1 THR 69 HB -0.03 0.01 -0.12 -0.04 4.32 4.14 1a9bB1 THR 69 HG23 -0.06 -0.00 -0.21 -0.04 1.22 0.90 1a9bB1 GLU 70 H -0.12 0.17 0.20 -0.55 8.60 8.30 1a9bB1 GLU 70 HA -0.83 0.16 0.90 -0.75 4.29 3.76 1a9bB1 GLU 70 HB2 -0.51 -0.04 0.14 -0.04 2.09 1.63 1a9bB1 GLU 70 HB3 -0.21 -0.02 0.18 -0.04 1.99 1.89 1a9bB1 GLU 70 HG2 -0.29 -0.00 -0.07 -0.04 2.34 1.94 1a9bB1 GLU 70 HG3 -0.79 0.14 0.10 -0.04 2.34 1.75 1a9bB1 PHE 71 H -0.09 0.58 0.32 -0.55 8.34 8.60 1a9bB1 PHE 71 HA -0.14 0.17 0.72 -0.75 4.62 4.62 1a9bB1 PHE 71 HB2 -0.30 0.00 -0.01 -0.04 3.15 2.80 1a9bB1 PHE 71 HB3 -0.32 0.01 -0.29 -0.04 3.06 2.42 1a9bB1 PHE 71 HD2 -0.90 -0.00 -0.32 -0.04 7.28 6.01 1a9bB1 PHE 71 HE2 -0.75 -0.01 -0.29 -0.04 7.38 6.29 1a9bB1 PHE 71 HZ -0.85 0.00 -0.14 -0.04 7.32 6.29 1a9bB1 THR 72 H -0.06 0.22 0.01 -0.55 8.28 7.90 1a9bB1 THR 72 HA -0.49 0.34 0.82 -0.75 4.39 4.31 1a9bB1 THR 72 HB -0.04 -0.04 0.06 -0.04 4.32 4.25 1a9bB1 THR 72 HG23 -0.08 0.05 -0.31 -0.04 1.22 0.83 1a9bB1 PRO 73 HA 0.28 0.08 0.41 -0.51 4.44 4.70 1a9bB1 PRO 73 HB2 0.07 -0.05 -0.32 -0.04 2.28 1.93 1a9bB1 PRO 73 HB3 0.38 0.05 -0.01 -0.04 2.02 2.40 1a9bB1 PRO 73 HG2 -0.05 -0.08 -0.01 -0.04 2.03 1.85 1a9bB1 PRO 73 HG3 -0.32 0.02 -0.04 -0.04 2.03 1.66 1a9bB1 PRO 73 HD2 -0.29 0.36 0.22 -0.04 3.68 3.93 1a9bB1 PRO 73 HD3 -1.04 0.15 0.06 -0.04 3.65 2.78 1a9bB1 THR 74 H 0.31 0.44 0.24 -0.55 8.28 8.72 1a9bB1 THR 74 HA 0.09 0.05 0.56 -0.75 4.39 4.34 1a9bB1 THR 74 HB 0.16 -0.13 -0.03 -0.04 4.32 4.28 1a9bB1 THR 74 HG23 0.07 -0.06 0.14 -0.04 1.22 1.33 1a9bB1 GLU 75 H 0.07 0.11 0.15 -0.55 8.60 8.38 1a9bB1 GLU 75 HA 0.06 0.16 0.63 -0.75 4.29 4.38 1a9bB1 GLU 75 HB2 0.04 -0.08 0.21 -0.04 2.09 2.22 1a9bB1 GLU 75 HB3 0.03 0.07 0.00 -0.04 1.99 2.06 1a9bB1 GLU 75 HG2 0.04 -0.04 0.03 -0.04 2.34 2.32 1a9bB1 GLU 75 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1a9bB1 LYS 76 H 0.05 0.00 0.08 -0.55 8.42 8.00 1a9bB1 LYS 76 HA 0.04 0.14 0.44 -0.75 4.32 4.19 1a9bB1 LYS 76 HB2 0.02 0.04 -0.01 -0.04 1.87 1.88 1a9bB1 LYS 76 HB3 0.02 0.02 0.08 -0.04 1.79 1.88 1a9bB1 LYS 76 HG2 0.05 -0.17 0.16 -0.04 1.46 1.45 1a9bB1 LYS 76 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1a9bB1 LYS 76 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1a9bB1 LYS 76 HD3 0.02 0.01 0.04 -0.04 1.68 1.71 1a9bB1 LYS 76 HE2 0.03 -0.05 0.05 -0.04 2.99 2.98 1a9bB1 LYS 76 HE3 0.03 0.02 0.02 -0.04 2.99 3.02 1a9bB1 ASP 77 H 0.09 -0.06 -0.19 -0.55 8.40 7.69 1a9bB1 ASP 77 HA -0.01 0.01 0.38 -0.75 4.63 4.26 1a9bB1 ASP 77 HB2 0.24 -0.06 0.00 -0.04 2.71 2.86 1a9bB1 ASP 77 HB3 -0.01 0.05 -0.13 -0.04 2.70 2.57 1a9bB1 GLU 78 H -0.05 0.11 0.23 -0.55 8.60 8.35 1a9bB1 GLU 78 HA 0.25 0.20 0.89 -0.75 4.29 4.87 1a9bB1 GLU 78 HB2 0.08 0.00 0.01 -0.04 2.09 2.14 1a9bB1 GLU 78 HB3 0.06 0.12 0.04 -0.04 1.99 2.17 1a9bB1 GLU 78 HG2 -0.00 0.09 0.17 -0.04 2.34 2.56 1a9bB1 GLU 78 HG3 -0.02 -0.21 0.15 -0.04 2.34 2.21 1a9bB1 TYR 79 H 0.57 0.27 0.24 -0.55 8.29 8.81 1a9bB1 TYR 79 HA 0.07 0.22 1.09 -0.75 4.56 5.19 1a9bB1 TYR 79 HB2 0.19 -0.05 0.04 -0.04 3.06 3.21 1a9bB1 TYR 79 HB3 -0.12 0.11 0.07 -0.04 2.98 3.00 1a9bB1 TYR 79 HD2 0.17 0.06 -0.16 -0.04 7.15 7.18 1a9bB1 TYR 79 HE2 0.19 0.02 -0.16 -0.04 6.85 6.87 1a9bB1 ALA 80 H 0.12 0.66 0.34 -0.55 8.40 8.97 1a9bB1 ALA 80 HA 0.15 0.09 0.86 -0.75 4.34 4.69 1a9bB1 ALA 80 HB3 0.06 -0.01 -0.19 -0.04 1.41 1.24 1a9bB1 CYS 81 H 0.05 0.67 0.28 -0.55 8.50 8.95 1a9bB1 CYS 81 HA -0.02 0.23 1.14 -0.75 4.58 5.18 1a9bB1 CYS 81 HB2 0.00 -0.02 -0.10 -0.04 2.97 2.82 1a9bB1 CYS 81 HB3 0.02 -0.07 0.10 -0.04 2.97 2.98 1a9bB1 ARG 82 H -0.05 0.60 0.27 -0.55 8.46 8.72 1a9bB1 ARG 82 HA -0.03 0.38 1.03 -0.75 4.34 4.96 1a9bB1 ARG 82 HB2 -0.03 -0.05 -0.06 -0.04 1.90 1.72 1a9bB1 ARG 82 HB3 -0.06 -0.09 0.10 -0.04 1.80 1.72 1a9bB1 ARG 82 HG2 -0.05 -0.03 -0.25 -0.04 1.67 1.30 1a9bB1 ARG 82 HG3 -0.03 0.11 -0.15 -0.04 1.67 1.56 1a9bB1 ARG 82 HD2 -0.03 0.01 -0.11 -0.04 3.22 3.04 1a9bB1 ARG 82 HD3 -0.02 -0.00 -0.12 -0.04 3.22 3.03 1a9bB1 VAL 83 H -0.05 0.83 0.31 -0.55 8.24 8.79 1a9bB1 VAL 83 HA -0.14 0.31 1.15 -0.75 4.13 4.69 1a9bB1 VAL 83 HB -0.06 -0.03 0.08 -0.04 2.12 2.07 1a9bB1 VAL 83 HG13 -0.16 -0.00 -0.23 -0.04 0.97 0.54 1a9bB1 VAL 83 HG23 -0.11 -0.02 -0.30 -0.04 0.95 0.49 1a9bB1 ASN 84 H -0.10 0.73 0.34 -0.55 8.53 8.96 1a9bB1 ASN 84 HA -0.02 0.15 1.05 -0.75 4.76 5.18 1a9bB1 ASN 84 HB2 -0.04 -0.03 -0.01 -0.04 2.88 2.75 1a9bB1 ASN 84 HB3 -0.05 -0.05 0.04 -0.04 2.79 2.69 1a9bB1 ASN 84 HD21 -0.02 0.18 -0.13 -0.04 7.03 7.02 1a9bB1 ASN 84 HD22 -0.02 -0.04 -0.34 -0.04 7.74 7.31 1a9bB1 HIS 85 H 0.05 0.37 0.18 -0.55 8.41 8.46 1a9bB1 HIS 85 HA -0.06 0.18 0.73 -0.75 4.63 4.72 1a9bB1 HIS 85 HB2 -0.11 0.04 -0.23 -0.04 3.26 2.92 1a9bB1 HIS 85 HB3 -0.03 -0.04 -0.06 -0.04 3.20 3.03 1a9bB1 HIS 85 HD2 -0.05 0.35 0.17 -0.04 6.97 7.40 1a9bB1 HIS 85 HE1 0.17 0.35 0.02 -0.04 7.75 8.24 1a9bB1 VAL 86 H -0.61 0.27 0.11 -0.55 8.24 7.46 1a9bB1 VAL 86 HA -0.12 0.08 0.37 -0.75 4.13 3.71 1a9bB1 VAL 86 HB -0.21 -0.00 0.12 -0.04 2.12 1.99 1a9bB1 VAL 86 HG13 -0.45 0.02 0.07 -0.04 0.97 0.57 1a9bB1 VAL 86 HG23 -0.07 0.01 -0.06 -0.04 0.95 0.78 1a9bB1 THR 87 H -0.16 0.09 -0.23 -0.55 8.28 7.44 1a9bB1 THR 87 HA 0.02 0.10 0.25 -0.75 4.39 3.99 1a9bB1 THR 87 HB 0.11 -0.01 0.07 -0.04 4.32 4.44 1a9bB1 THR 87 HG23 0.09 -0.00 -0.09 -0.04 1.22 1.17 1a9bB1 LEU 88 H 0.02 0.59 -0.64 -0.55 8.37 7.79 1a9bB1 LEU 88 HA 0.03 0.09 0.97 -0.75 4.35 4.69 1a9bB1 LEU 88 HB2 0.02 -0.07 0.12 -0.04 1.64 1.67 1a9bB1 LEU 88 HB3 0.02 0.25 0.11 -0.04 1.64 1.97 1a9bB1 LEU 88 HG 0.11 -0.12 -0.13 -0.04 1.64 1.46 1a9bB1 LEU 88 HD13 0.01 -0.06 0.08 -0.04 0.93 0.92 1a9bB1 LEU 88 HD23 0.05 0.04 -0.11 -0.04 0.89 0.83 1a9bB1 SER 89 H 0.01 0.13 0.12 -0.55 8.46 8.18 1a9bB1 SER 89 HA -0.00 0.08 0.44 -0.75 4.49 4.26 1a9bB1 SER 89 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 1a9bB1 SER 89 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 1a9bB1 GLN 90 H 0.00 0.14 -0.09 -0.55 8.47 7.98 1a9bB1 GLN 90 HA -0.01 0.18 0.69 -0.75 4.36 4.47 1a9bB1 GLN 90 HB2 0.00 -0.05 -0.02 -0.04 2.15 2.04 1a9bB1 GLN 90 HB3 -0.00 0.06 0.04 -0.04 2.02 2.08 1a9bB1 GLN 90 HG2 -0.00 -0.10 -0.33 -0.04 2.40 1.93 1a9bB1 GLN 90 HG3 -0.00 -0.03 -0.06 -0.04 2.39 2.26 1a9bB1 GLN 90 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 1a9bB1 GLN 90 HE22 -0.00 -0.06 -0.07 -0.04 7.69 7.51 1a9bB1 PRO 91 HA -0.01 0.10 0.55 -0.51 4.44 4.57 1a9bB1 PRO 91 HB2 -0.02 0.03 -0.16 -0.04 2.28 2.09 1a9bB1 PRO 91 HB3 -0.03 -0.01 -0.02 -0.04 2.02 1.92 1a9bB1 PRO 91 HG2 -0.01 0.01 0.02 -0.04 2.03 2.00 1a9bB1 PRO 91 HG3 -0.02 0.02 0.00 -0.04 2.03 2.00 1a9bB1 PRO 91 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1a9bB1 PRO 91 HD3 -0.01 0.15 0.09 -0.04 3.65 3.84 1a9bB1 LYS 92 H -0.02 0.60 0.37 -0.55 8.42 8.81 1a9bB1 LYS 92 HA 0.00 0.11 0.74 -0.75 4.32 4.42 1a9bB1 LYS 92 HB2 -0.01 0.05 0.21 -0.04 1.87 2.08 1a9bB1 LYS 92 HB3 0.00 -0.04 0.02 -0.04 1.79 1.73 1a9bB1 LYS 92 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1a9bB1 LYS 92 HG3 0.01 0.03 0.08 -0.04 1.46 1.54 1a9bB1 LYS 92 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1a9bB1 LYS 92 HD3 0.01 0.05 0.01 -0.04 1.68 1.70 1a9bB1 LYS 92 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1a9bB1 LYS 92 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1a9bB1 ILE 93 H 0.01 0.23 0.11 -0.55 8.25 8.05 1a9bB1 ILE 93 HA -0.00 0.46 0.96 -0.75 4.18 4.85 1a9bB1 ILE 93 HB 0.01 -0.01 0.08 -0.04 1.89 1.92 1a9bB1 ILE 93 HG12 -0.01 0.00 -0.17 -0.04 1.49 1.27 1a9bB1 ILE 93 HG13 -0.01 0.04 -0.57 -0.04 1.21 0.64 1a9bB1 ILE 93 HG23 0.02 -0.03 -0.29 -0.04 0.93 0.58 1a9bB1 ILE 93 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.69 1a9bB1 VAL 94 H 0.02 0.55 0.24 -0.55 8.24 8.51 1a9bB1 VAL 94 HA 0.04 0.16 0.95 -0.75 4.13 4.53 1a9bB1 VAL 94 HB 0.05 -0.03 0.08 -0.04 2.12 2.19 1a9bB1 VAL 94 HG13 0.09 0.00 -0.12 -0.04 0.97 0.90 1a9bB1 VAL 94 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 1a9bB1 LYS 95 H 0.06 0.17 0.16 -0.55 8.42 8.25 1a9bB1 LYS 95 HA 0.12 0.06 0.76 -0.75 4.32 4.50 1a9bB1 LYS 95 HB2 0.04 -0.02 0.08 -0.04 1.87 1.93 1a9bB1 LYS 95 HB3 0.07 0.10 0.02 -0.04 1.79 1.93 1a9bB1 LYS 95 HG2 0.04 -0.00 -0.02 -0.04 1.46 1.44 1a9bB1 LYS 95 HG3 0.03 0.02 0.00 -0.04 1.46 1.47 1a9bB1 LYS 95 HD2 0.06 0.03 -0.07 -0.04 1.69 1.66 1a9bB1 LYS 95 HD3 0.06 -0.04 -0.15 -0.04 1.68 1.51 1a9bB1 LYS 95 HE2 0.03 0.04 -0.10 -0.04 2.99 2.92 1a9bB1 LYS 95 HE3 0.02 0.01 -0.06 -0.04 2.99 2.93 1a9bB1 TRP 96 H 0.32 0.62 0.37 -0.55 7.97 8.73 1a9bB1 TRP 96 HA 0.04 0.17 0.62 -0.75 4.62 4.70 1a9bB1 TRP 96 HB2 -0.04 -0.01 -0.12 -0.04 3.23 3.02 1a9bB1 TRP 96 HB3 0.03 0.08 0.10 -0.04 3.23 3.40 1a9bB1 TRP 96 HD1 0.04 0.29 -0.18 -0.04 7.22 7.32 1a9bB1 TRP 96 HE1 0.09 -0.01 -0.20 -0.04 10.20 10.04 1a9bB1 TRP 96 HE3 0.16 -0.06 0.05 -0.04 7.59 7.70 1a9bB1 TRP 96 HZ2 0.22 0.01 -0.02 -0.04 7.44 7.61 1a9bB1 TRP 96 HZ3 0.32 0.07 -0.00 -0.04 7.13 7.48 1a9bB1 TRP 96 HH2 0.25 -0.04 -0.01 -0.04 7.19 7.34 1a9bB1 ASP 97 H -0.05 0.29 0.22 -0.55 8.40 8.32 1a9bB1 ASP 97 HA -0.40 0.17 0.84 -0.75 4.63 4.49 1a9bB1 ASP 97 HB2 -0.08 0.10 0.04 -0.04 2.71 2.72 1a9bB1 ASP 97 HB3 -0.08 -0.05 0.21 -0.04 2.70 2.74 1a9bB1 ARG 98 H -0.93 0.26 0.08 -0.55 8.46 7.32 1a9bB1 ARG 98 HA -0.38 0.04 0.24 -0.75 4.34 3.49 1a9bB1 ARG 98 HB2 -0.03 -0.01 0.15 -0.04 1.90 1.97 1a9bB1 ARG 98 HB3 -0.86 0.03 0.11 -0.04 1.80 1.04 1a9bB1 ARG 98 HG2 -0.31 -0.05 0.05 -0.04 1.67 1.32 1a9bB1 ARG 98 HG3 -0.13 0.04 -0.16 -0.04 1.67 1.38 1a9bB1 ARG 98 HD2 -0.09 0.02 -0.01 -0.04 3.22 3.10 1a9bB1 ARG 98 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1a9bB1 ASP 99 H -0.16 0.00 -0.78 -0.55 8.40 6.92 1a9bB1 ASP 99 HA 0.02 0.27 1.05 -0.75 4.63 5.21 1a9bB1 ASP 99 HB2 -0.05 -0.07 -0.06 -0.04 2.71 2.48 1a9bB1 ASP 99 HB3 -0.03 0.01 0.09 -0.04 2.70 2.74 1a9bB1 MET 100 H 0.02 0.49 -0.01 -0.55 8.47 8.42 1a9bB1 MET 100 HA 0.03 0.18 0.55 -0.75 4.52 4.52 1a9bB1 MET 100 HB2 0.02 0.00 0.12 -0.04 2.15 2.25 1a9bB1 MET 100 HB3 0.04 0.01 0.11 -0.04 2.03 2.15 1a9bB1 MET 100 HG2 0.01 0.09 0.03 -0.04 2.63 2.71 1a9bB1 MET 100 HG3 -0.01 -0.09 -0.35 -0.04 2.56 2.06 1a9bB1 MET 100 HE3 0.01 0.00 0.03 -0.04 2.10 2.10