============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 12 1.000 13.620 -1.822 -3.637 -99.200 -91.000 PHE 29 1.000 16.175 10.606 -4.921 -99.200 -91.000 PHE 32 1.000 15.482 16.564 -2.496 -99.200 -91.000 PHE 35 1.000 22.958 11.924 -4.452 -99.200 -91.000 HIS 45 0.900 18.495 -0.381 -17.392 -99.200 -91.000 PHE 49 1.000 18.359 -1.325 -3.311 -99.200 -91.000 PHE 52 1.000 19.284 11.767 0.321 -99.200 -91.000 PHE 68 1.000 10.456 14.513 -11.008 -99.200 -91.000 HIS 74 0.900 8.448 4.518 -17.249 -99.200 -91.000 PHE 80 1.000 12.228 6.262 4.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0gA1 ALA 1 HA 0.07 -0.12 0.19 -0.75 4.34 3.73 2b0gA1 ALA 1 HB3 0.04 -0.01 0.01 -0.04 1.41 1.42 2b0gA1 GLN 2 H 0.11 0.01 0.05 -0.55 8.47 8.10 2b0gA1 GLN 2 HA 0.22 0.08 0.51 -0.75 4.36 4.42 2b0gA1 GLN 2 HB2 0.20 0.02 -0.02 -0.04 2.15 2.31 2b0gA1 GLN 2 HB3 0.24 -0.03 0.01 -0.04 2.02 2.20 2b0gA1 GLN 2 HG2 0.04 -0.04 -0.01 -0.04 2.40 2.35 2b0gA1 GLN 2 HG3 0.04 0.02 -0.28 -0.04 2.39 2.13 2b0gA1 GLN 2 HE21 -0.10 0.06 -0.25 -0.04 6.97 6.63 2b0gA1 GLN 2 HE22 -0.19 -0.07 -0.25 -0.04 7.69 7.14 2b0gA1 THR 3 H 0.14 0.24 0.16 -0.55 8.28 8.27 2b0gA1 THR 3 HA 0.06 0.08 0.76 -0.75 4.39 4.55 2b0gA1 THR 3 HB 0.06 0.13 0.01 -0.04 4.32 4.49 2b0gA1 THR 3 HG23 0.05 0.03 -0.16 -0.04 1.22 1.10 2b0gA1 GLU 4 H 0.07 0.14 0.17 -0.55 8.60 8.43 2b0gA1 GLU 4 HA 0.15 0.05 0.92 -0.75 4.29 4.66 2b0gA1 GLU 4 HB2 0.07 -0.01 0.11 -0.04 2.09 2.22 2b0gA1 GLU 4 HB3 0.13 0.04 0.12 -0.04 1.99 2.24 2b0gA1 GLU 4 HG2 0.03 -0.01 0.14 -0.04 2.34 2.45 2b0gA1 GLU 4 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 2b0gA1 GLN 5 H 0.29 0.28 0.22 -0.55 8.47 8.72 2b0gA1 GLN 5 HA 0.05 0.09 0.60 -0.75 4.36 4.35 2b0gA1 GLN 5 HB2 0.10 -0.00 -0.08 -0.04 2.15 2.13 2b0gA1 GLN 5 HB3 -0.01 0.05 0.06 -0.04 2.02 2.09 2b0gA1 GLN 5 HG2 0.10 0.01 -0.65 -0.04 2.40 1.82 2b0gA1 GLN 5 HG3 0.07 -0.01 -0.19 -0.04 2.39 2.22 2b0gA1 GLN 5 HE21 0.05 0.54 0.20 -0.04 6.97 7.72 2b0gA1 GLN 5 HE22 0.03 -0.09 0.04 -0.04 7.69 7.63 2b0gA1 PRO 6 HA -0.12 0.06 0.63 -0.51 4.44 4.51 2b0gA1 PRO 6 HB2 -0.12 0.05 0.01 -0.04 2.28 2.18 2b0gA1 PRO 6 HB3 -0.09 0.01 0.13 -0.04 2.02 2.02 2b0gA1 PRO 6 HG2 -0.04 0.03 0.08 -0.04 2.03 2.06 2b0gA1 PRO 6 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 2b0gA1 PRO 6 HD2 -0.04 0.11 0.21 -0.04 3.68 3.92 2b0gA1 PRO 6 HD3 -0.01 0.12 0.14 -0.04 3.65 3.86 2b0gA1 PRO 7 HA -2.24 0.06 0.34 -0.51 4.44 2.09 2b0gA1 PRO 7 HB2 -0.24 -0.08 -0.05 -0.04 2.28 1.87 2b0gA1 PRO 7 HB3 -0.28 0.12 0.03 -0.04 2.02 1.84 2b0gA1 PRO 7 HG2 -0.11 0.00 0.05 -0.04 2.03 1.93 2b0gA1 PRO 7 HG3 -0.16 0.08 0.10 -0.04 2.03 2.01 2b0gA1 PRO 7 HD2 -0.18 0.07 0.19 -0.04 3.68 3.72 2b0gA1 PRO 7 HD3 -0.17 0.15 0.26 -0.04 3.65 3.85 2b0gA1 ASN 8 H -0.69 0.28 0.27 -0.55 8.53 7.85 2b0gA1 ASN 8 HA -0.09 0.07 0.68 -0.75 4.76 4.66 2b0gA1 ASN 8 HB2 -0.08 0.15 -0.03 -0.04 2.88 2.87 2b0gA1 ASN 8 HB3 0.09 0.13 0.13 -0.04 2.79 3.10 2b0gA1 ASN 8 HD21 0.11 0.64 -0.14 -0.04 7.03 7.59 2b0gA1 ASN 8 HD22 0.06 -0.10 -0.24 -0.04 7.74 7.43 2b0gA1 GLN 9 H 0.03 0.21 0.08 -0.55 8.47 8.24 2b0gA1 GLN 9 HA 0.11 0.02 0.13 -0.75 4.36 3.86 2b0gA1 GLN 9 HB2 0.12 0.13 -0.24 -0.04 2.15 2.12 2b0gA1 GLN 9 HB3 0.06 -0.15 -0.12 -0.04 2.02 1.77 2b0gA1 GLN 9 HG2 0.04 -0.05 -0.03 -0.04 2.40 2.33 2b0gA1 GLN 9 HG3 0.07 0.01 -0.14 -0.04 2.39 2.28 2b0gA1 GLN 9 HE21 0.05 0.48 0.13 -0.04 6.97 7.59 2b0gA1 GLN 9 HE22 0.02 -0.00 0.07 -0.04 7.69 7.74 2b0gA1 ILE 10 H 0.16 0.27 -0.71 -0.55 8.25 7.42 2b0gA1 ILE 10 HA 0.15 0.25 0.98 -0.75 4.18 4.81 2b0gA1 ILE 10 HB 0.12 -0.03 -0.13 -0.04 1.89 1.82 2b0gA1 ILE 10 HG12 0.07 0.09 -0.18 -0.04 1.49 1.44 2b0gA1 ILE 10 HG13 0.07 -0.16 -0.38 -0.04 1.21 0.70 2b0gA1 ILE 10 HG23 0.14 0.03 -0.02 -0.04 0.93 1.04 2b0gA1 ILE 10 HD13 0.02 0.01 -0.13 -0.04 0.88 0.73 2b0gA1 LEU 11 H 0.15 0.72 0.41 -0.55 8.37 9.11 2b0gA1 LEU 11 HA 0.09 0.17 1.09 -0.75 4.35 4.95 2b0gA1 LEU 11 HB2 -0.05 -0.09 0.03 -0.04 1.64 1.49 2b0gA1 LEU 11 HB3 -0.07 0.09 0.02 -0.04 1.64 1.63 2b0gA1 LEU 11 HG -0.03 -0.10 -0.33 -0.04 1.64 1.13 2b0gA1 LEU 11 HD13 -0.14 0.01 -0.13 -0.04 0.93 0.63 2b0gA1 LEU 11 HD23 -0.24 0.03 -0.18 -0.04 0.89 0.45 2b0gA1 PHE 12 H 0.08 0.80 0.30 -0.55 8.34 8.97 2b0gA1 PHE 12 HA -0.42 0.20 1.01 -0.75 4.62 4.65 2b0gA1 PHE 12 HB2 -0.01 -0.05 -0.02 -0.04 3.15 3.03 2b0gA1 PHE 12 HB3 -0.06 0.02 -0.05 -0.04 3.06 2.93 2b0gA1 PHE 12 HD2 -0.94 0.03 0.02 -0.04 7.28 6.35 2b0gA1 PHE 12 HE2 -0.24 -0.04 -0.06 -0.04 7.38 6.99 2b0gA1 PHE 12 HZ -0.08 -0.02 -0.06 -0.04 7.32 7.11 2b0gA1 LEU 13 H -0.61 0.70 0.38 -0.55 8.37 8.30 2b0gA1 LEU 13 HA -0.29 0.22 0.88 -0.75 4.35 4.41 2b0gA1 LEU 13 HB2 -0.17 -0.09 -0.07 -0.04 1.64 1.27 2b0gA1 LEU 13 HB3 -0.11 0.09 -0.06 -0.04 1.64 1.52 2b0gA1 LEU 13 HG -0.01 0.15 -0.05 -0.04 1.64 1.69 2b0gA1 LEU 13 HD13 -0.12 -0.01 -0.43 -0.04 0.93 0.33 2b0gA1 LEU 13 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 2b0gA1 THR 14 H -0.22 0.55 0.25 -0.55 8.28 8.30 2b0gA1 THR 14 HA -0.24 0.23 1.00 -0.75 4.39 4.63 2b0gA1 THR 14 HB -0.16 -0.03 0.13 -0.04 4.32 4.22 2b0gA1 THR 14 HG23 -0.62 0.00 -0.25 -0.04 1.22 0.31 2b0gA1 ASN 15 H -0.06 0.16 0.25 -0.55 8.53 8.33 2b0gA1 ASN 15 HA 0.03 0.00 0.39 -0.75 4.76 4.43 2b0gA1 ASN 15 HB2 -0.02 -0.10 0.03 -0.04 2.88 2.75 2b0gA1 ASN 15 HB3 -0.00 0.21 0.16 -0.04 2.79 3.12 2b0gA1 ASN 15 HD21 0.01 0.57 0.17 -0.04 7.03 7.74 2b0gA1 ASN 15 HD22 -0.02 -0.07 0.13 -0.04 7.74 7.74 2b0gA1 LEU 16 H -0.02 0.40 -0.15 -0.55 8.37 8.05 2b0gA1 LEU 16 HA 0.02 0.12 0.46 -0.75 4.35 4.20 2b0gA1 LEU 16 HB2 -0.02 0.10 -0.08 -0.04 1.64 1.60 2b0gA1 LEU 16 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.53 2b0gA1 LEU 16 HG -0.06 0.02 -0.40 -0.04 1.64 1.16 2b0gA1 LEU 16 HD13 -0.02 -0.02 -0.37 -0.04 0.93 0.48 2b0gA1 LEU 16 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 2b0gA1 PRO 17 HA -1.37 0.08 0.42 -0.51 4.44 3.06 2b0gA1 PRO 17 HB2 -0.16 -0.10 -0.12 -0.04 2.28 1.86 2b0gA1 PRO 17 HB3 -0.29 0.04 0.01 -0.04 2.02 1.74 2b0gA1 PRO 17 HG2 -0.06 0.06 -0.03 -0.04 2.03 1.96 2b0gA1 PRO 17 HG3 -0.10 0.02 0.04 -0.04 2.03 1.94 2b0gA1 PRO 17 HD2 -0.04 0.07 0.17 -0.04 3.68 3.84 2b0gA1 PRO 17 HD3 0.00 0.25 0.21 -0.04 3.65 4.07 2b0gA1 GLU 18 H -0.30 0.16 0.12 -0.55 8.60 8.03 2b0gA1 GLU 18 HA 0.03 0.19 0.42 -0.75 4.29 4.17 2b0gA1 GLU 18 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 2b0gA1 GLU 18 HB3 0.04 0.05 0.14 -0.04 1.99 2.18 2b0gA1 GLU 18 HG2 0.03 0.06 0.07 -0.04 2.34 2.46 2b0gA1 GLU 18 HG3 0.03 -0.03 0.08 -0.04 2.34 2.38 2b0gA1 GLU 19 H -0.10 -0.05 -0.73 -0.55 8.60 7.18 2b0gA1 GLU 19 HA -0.14 0.22 0.67 -0.75 4.29 4.29 2b0gA1 GLU 19 HB2 -0.06 -0.04 -0.08 -0.04 2.09 1.87 2b0gA1 GLU 19 HB3 -0.07 0.01 0.07 -0.04 1.99 1.96 2b0gA1 GLU 19 HG2 0.01 0.12 -0.19 -0.04 2.34 2.24 2b0gA1 GLU 19 HG3 -0.01 -0.12 -0.33 -0.04 2.34 1.84 2b0gA1 THR 20 H -0.08 0.36 -0.24 -0.55 8.28 7.77 2b0gA1 THR 20 HA -0.07 -0.02 0.40 -0.75 4.39 3.96 2b0gA1 THR 20 HB 0.01 0.11 0.03 -0.04 4.32 4.43 2b0gA1 THR 20 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 2b0gA1 ASN 21 H -0.04 0.17 0.23 -0.55 8.53 8.35 2b0gA1 ASN 21 HA -0.07 0.19 0.79 -0.75 4.76 4.92 2b0gA1 ASN 21 HB2 -0.08 0.22 -0.05 -0.04 2.88 2.93 2b0gA1 ASN 21 HB3 -0.03 -0.06 0.09 -0.04 2.79 2.75 2b0gA1 ASN 21 HD21 -0.05 0.13 0.03 -0.04 7.03 7.09 2b0gA1 ASN 21 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 2b0gA1 GLU 22 H 0.02 0.25 0.14 -0.55 8.60 8.46 2b0gA1 GLU 22 HA 0.06 0.07 0.33 -0.75 4.29 4.00 2b0gA1 GLU 22 HB2 0.05 0.02 0.15 -0.04 2.09 2.28 2b0gA1 GLU 22 HB3 0.04 0.03 0.13 -0.04 1.99 2.15 2b0gA1 GLU 22 HG2 0.09 -0.00 -0.07 -0.04 2.34 2.32 2b0gA1 GLU 22 HG3 0.08 -0.05 -0.05 -0.04 2.34 2.27 2b0gA1 MET 23 H 0.02 0.10 -0.21 -0.55 8.47 7.84 2b0gA1 MET 23 HA 0.03 0.08 0.25 -0.75 4.52 4.13 2b0gA1 MET 23 HB2 0.02 -0.00 0.08 -0.04 2.15 2.20 2b0gA1 MET 23 HB3 0.01 0.04 -0.01 -0.04 2.03 2.03 2b0gA1 MET 23 HG2 0.00 0.02 -0.01 -0.04 2.63 2.60 2b0gA1 MET 23 HG3 0.02 0.02 0.03 -0.04 2.56 2.58 2b0gA1 MET 23 HE3 0.01 -0.00 0.00 -0.04 2.10 2.06 2b0gA1 MET 24 H 0.02 0.27 -0.36 -0.55 8.47 7.85 2b0gA1 MET 24 HA 0.01 0.10 0.42 -0.75 4.52 4.29 2b0gA1 MET 24 HB2 0.03 0.05 0.19 -0.04 2.15 2.38 2b0gA1 MET 24 HB3 0.04 0.07 0.03 -0.04 2.03 2.13 2b0gA1 MET 24 HG2 0.01 0.06 0.04 -0.04 2.63 2.69 2b0gA1 MET 24 HG3 -0.00 -0.10 0.07 -0.04 2.56 2.49 2b0gA1 MET 24 HE3 -0.03 0.02 -0.02 -0.04 2.10 2.03 2b0gA1 LEU 25 H 0.06 0.26 -0.06 -0.55 8.37 8.09 2b0gA1 LEU 25 HA 0.19 0.09 0.37 -0.75 4.35 4.25 2b0gA1 LEU 25 HB2 0.10 0.03 0.09 -0.04 1.64 1.83 2b0gA1 LEU 25 HB3 0.16 0.01 -0.02 -0.04 1.64 1.75 2b0gA1 LEU 25 HG 0.09 -0.02 -0.01 -0.04 1.64 1.65 2b0gA1 LEU 25 HD13 0.06 0.00 -0.13 -0.04 0.93 0.82 2b0gA1 LEU 25 HD23 0.21 0.02 -0.08 -0.04 0.89 1.00 2b0gA1 SER 26 H 0.06 0.56 -0.09 -0.55 8.46 8.44 2b0gA1 SER 26 HA -0.30 0.00 0.32 -0.75 4.49 3.77 2b0gA1 SER 26 HB2 0.03 0.04 0.07 -0.04 3.95 4.05 2b0gA1 SER 26 HB3 0.08 0.03 -0.03 -0.04 3.93 3.97 2b0gA1 MET 27 H -0.05 0.55 -0.20 -0.55 8.47 8.22 2b0gA1 MET 27 HA -0.13 0.01 0.31 -0.75 4.52 3.96 2b0gA1 MET 27 HB2 -0.04 -0.02 0.13 -0.04 2.15 2.17 2b0gA1 MET 27 HB3 -0.04 0.10 0.17 -0.04 2.03 2.22 2b0gA1 MET 27 HG2 -0.07 0.03 -0.13 -0.04 2.63 2.42 2b0gA1 MET 27 HG3 -0.07 -0.03 0.04 -0.04 2.56 2.46 2b0gA1 MET 27 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2b0gA1 LEU 28 H -0.06 0.45 -0.17 -0.55 8.37 8.04 2b0gA1 LEU 28 HA -0.25 0.05 0.45 -0.75 4.35 3.85 2b0gA1 LEU 28 HB2 0.00 0.01 0.15 -0.04 1.64 1.76 2b0gA1 LEU 28 HB3 -0.37 -0.01 -0.02 -0.04 1.64 1.20 2b0gA1 LEU 28 HG -0.01 0.11 0.04 -0.04 1.64 1.74 2b0gA1 LEU 28 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 2b0gA1 LEU 28 HD23 -0.20 0.00 -0.02 -0.04 0.89 0.63 2b0gA1 PHE 29 H 0.02 0.66 -0.01 -0.55 8.34 8.45 2b0gA1 PHE 29 HA 0.15 0.09 0.45 -0.75 4.62 4.55 2b0gA1 PHE 29 HB2 -0.26 0.09 0.06 -0.04 3.15 3.00 2b0gA1 PHE 29 HB3 0.33 -0.09 0.02 -0.04 3.06 3.28 2b0gA1 PHE 29 HD2 0.31 0.06 -0.01 -0.04 7.28 7.60 2b0gA1 PHE 29 HE2 0.03 -0.02 -0.16 -0.04 7.38 7.18 2b0gA1 PHE 29 HZ 0.03 0.02 -0.17 -0.04 7.32 7.15 2b0gA1 ASN 30 H -0.59 0.65 -0.08 -0.55 8.53 7.96 2b0gA1 ASN 30 HA -0.19 0.01 0.35 -0.75 4.76 4.18 2b0gA1 ASN 30 HB2 -0.49 -0.02 0.05 -0.04 2.88 2.38 2b0gA1 ASN 30 HB3 -0.24 0.07 0.01 -0.04 2.79 2.59 2b0gA1 ASN 30 HD21 -0.06 0.01 -0.10 -0.04 7.03 6.84 2b0gA1 ASN 30 HD22 -0.00 -0.05 -0.05 -0.04 7.74 7.60 2b0gA1 GLN 31 H -0.37 0.23 -0.73 -0.55 8.47 7.05 2b0gA1 GLN 31 HA -0.24 0.00 0.47 -0.75 4.36 3.83 2b0gA1 GLN 31 HB2 -0.99 0.10 0.04 -0.04 2.15 1.26 2b0gA1 GLN 31 HB3 -0.53 -0.09 0.04 -0.04 2.02 1.40 2b0gA1 GLN 31 HG2 -0.25 -0.09 0.04 -0.04 2.40 2.05 2b0gA1 GLN 31 HG3 -0.33 0.21 0.07 -0.04 2.39 2.30 2b0gA1 GLN 31 HE21 -0.49 0.58 0.21 -0.04 6.97 7.22 2b0gA1 GLN 31 HE22 -0.40 -0.10 0.04 -0.04 7.69 7.19 2b0gA1 PHE 32 H -0.20 0.53 -0.21 -0.55 8.34 7.91 2b0gA1 PHE 32 HA 0.08 0.15 0.68 -0.75 4.62 4.78 2b0gA1 PHE 32 HB2 0.42 0.00 0.12 -0.04 3.15 3.65 2b0gA1 PHE 32 HB3 0.28 -0.09 0.04 -0.04 3.06 3.25 2b0gA1 PHE 32 HD2 0.19 0.02 0.03 -0.04 7.28 7.48 2b0gA1 PHE 32 HE2 -0.24 0.01 -0.06 -0.04 7.38 7.05 2b0gA1 PHE 32 HZ -0.21 0.05 -0.07 -0.04 7.32 7.05 2b0gA1 PRO 33 HA 0.09 0.19 0.18 -0.51 4.44 4.38 2b0gA1 PRO 33 HB2 0.08 -0.01 0.11 -0.04 2.28 2.42 2b0gA1 PRO 33 HB3 0.07 0.07 0.11 -0.04 2.02 2.23 2b0gA1 PRO 33 HG2 0.14 -0.04 0.02 -0.04 2.03 2.11 2b0gA1 PRO 33 HG3 0.10 0.05 0.08 -0.04 2.03 2.22 2b0gA1 PRO 33 HD2 0.28 0.03 0.20 -0.04 3.68 4.16 2b0gA1 PRO 33 HD3 0.15 0.27 0.25 -0.04 3.65 4.29 2b0gA1 GLY 34 H 0.27 0.08 -0.61 -0.55 8.43 7.62 2b0gA1 GLY 34 HA2 0.07 0.19 0.81 -0.51 4.01 4.57 2b0gA1 GLY 34 HA3 0.26 -0.15 0.27 -0.51 4.01 3.88 2b0gA1 PHE 35 H -0.02 0.44 -0.01 -0.55 8.34 8.20 2b0gA1 PHE 35 HA -1.88 -0.02 0.54 -0.75 4.62 2.51 2b0gA1 PHE 35 HB2 -0.32 0.09 -0.07 -0.04 3.15 2.81 2b0gA1 PHE 35 HB3 -0.18 0.16 0.03 -0.04 3.06 3.03 2b0gA1 PHE 35 HD2 -0.11 0.02 -0.13 -0.04 7.28 7.01 2b0gA1 PHE 35 HE2 -0.02 0.01 -0.19 -0.04 7.38 7.14 2b0gA1 PHE 35 HZ 0.00 -0.11 -0.19 -0.04 7.32 6.97 2b0gA1 LYS 36 H -1.14 0.42 0.42 -0.55 8.42 7.58 2b0gA1 LYS 36 HA -0.53 0.17 0.77 -0.75 4.32 3.98 2b0gA1 LYS 36 HB2 -0.30 -0.03 -0.18 -0.04 1.87 1.33 2b0gA1 LYS 36 HB3 -0.25 -0.03 -0.07 -0.04 1.79 1.39 2b0gA1 LYS 36 HG2 -0.19 0.15 -0.17 -0.04 1.46 1.20 2b0gA1 LYS 36 HG3 -0.19 -0.12 -0.38 -0.04 1.46 0.73 2b0gA1 LYS 36 HD2 -0.10 -0.01 -0.08 -0.04 1.69 1.47 2b0gA1 LYS 36 HD3 -0.06 -0.03 -0.12 -0.04 1.68 1.43 2b0gA1 LYS 36 HE2 -0.04 0.18 -0.36 -0.04 2.99 2.73 2b0gA1 LYS 36 HE3 -0.09 -0.04 -0.18 -0.04 2.99 2.64 2b0gA1 GLU 37 H -0.73 0.44 0.36 -0.55 8.60 8.12 2b0gA1 GLU 37 HA -0.23 0.16 0.79 -0.75 4.29 4.25 2b0gA1 GLU 37 HB2 -0.19 0.01 -0.42 -0.04 2.09 1.45 2b0gA1 GLU 37 HB3 -0.10 -0.03 -0.13 -0.04 1.99 1.69 2b0gA1 GLU 37 HG2 -0.02 -0.02 0.17 -0.04 2.34 2.43 2b0gA1 GLU 37 HG3 -0.06 0.09 0.12 -0.04 2.34 2.44 2b0gA1 VAL 38 H 0.05 0.32 0.25 -0.55 8.24 8.31 2b0gA1 VAL 38 HA 0.11 0.21 0.88 -0.75 4.13 4.58 2b0gA1 VAL 38 HB 0.14 -0.06 0.06 -0.04 2.12 2.22 2b0gA1 VAL 38 HG13 0.09 0.00 -0.05 -0.04 0.97 0.97 2b0gA1 VAL 38 HG23 0.28 -0.01 -0.23 -0.04 0.95 0.95 2b0gA1 ARG 39 H 0.15 0.73 0.18 -0.55 8.46 8.96 2b0gA1 ARG 39 HA 0.09 0.06 0.70 -0.75 4.34 4.43 2b0gA1 ARG 39 HB2 0.05 0.01 -0.09 -0.04 1.90 1.83 2b0gA1 ARG 39 HB3 0.14 -0.03 0.14 -0.04 1.80 2.00 2b0gA1 ARG 39 HG2 0.09 0.17 -0.01 -0.04 1.67 1.87 2b0gA1 ARG 39 HG3 0.04 -0.01 0.12 -0.04 1.67 1.78 2b0gA1 ARG 39 HD2 -0.09 -0.01 -0.02 -0.04 3.22 3.06 2b0gA1 ARG 39 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 2b0gA1 LEU 40 H 0.10 0.09 0.09 -0.55 8.37 8.11 2b0gA1 LEU 40 HA 0.13 0.14 0.73 -0.75 4.35 4.59 2b0gA1 LEU 40 HB2 0.09 -0.08 0.09 -0.04 1.64 1.70 2b0gA1 LEU 40 HB3 0.12 0.03 -0.12 -0.04 1.64 1.63 2b0gA1 LEU 40 HG 0.06 -0.08 -0.19 -0.04 1.64 1.39 2b0gA1 LEU 40 HD13 0.14 0.07 -0.03 -0.04 0.93 1.06 2b0gA1 LEU 40 HD23 0.07 -0.00 -0.22 -0.04 0.89 0.70 2b0gA1 VAL 41 H 0.14 0.29 0.13 -0.55 8.24 8.25 2b0gA1 VAL 41 HA 0.11 0.26 0.85 -0.75 4.13 4.58 2b0gA1 VAL 41 HB 0.09 -0.01 0.19 -0.04 2.12 2.35 2b0gA1 VAL 41 HG13 0.07 -0.02 -0.02 -0.04 0.97 0.95 2b0gA1 VAL 41 HG23 0.21 0.04 -0.20 -0.04 0.95 0.96 2b0gA1 PRO 42 HA 0.24 0.11 0.23 -0.51 4.44 4.51 2b0gA1 PRO 42 HB2 0.09 0.07 0.12 -0.04 2.28 2.52 2b0gA1 PRO 42 HB3 0.12 -0.01 0.07 -0.04 2.02 2.16 2b0gA1 PRO 42 HG2 0.04 0.06 -0.02 -0.04 2.03 2.07 2b0gA1 PRO 42 HG3 0.06 0.05 0.03 -0.04 2.03 2.13 2b0gA1 PRO 42 HD2 0.06 0.14 0.14 -0.04 3.68 3.98 2b0gA1 PRO 42 HD3 0.09 0.18 -0.15 -0.04 3.65 3.72 2b0gA1 ASN 43 H -0.05 0.02 -0.75 -0.55 8.53 7.21 2b0gA1 ASN 43 HA -0.13 0.22 0.78 -0.75 4.76 4.88 2b0gA1 ASN 43 HB2 -0.04 0.03 0.14 -0.04 2.88 2.97 2b0gA1 ASN 43 HB3 -0.02 0.00 -0.05 -0.04 2.79 2.68 2b0gA1 ASN 43 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.91 2b0gA1 ASN 43 HD22 0.02 0.03 -0.06 -0.04 7.74 7.69 2b0gA1 ARG 44 H -0.23 0.25 0.12 -0.55 8.46 8.04 2b0gA1 ARG 44 HA -0.12 0.20 0.74 -0.75 4.34 4.40 2b0gA1 ARG 44 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.82 2b0gA1 ARG 44 HB3 -0.01 -0.08 -0.00 -0.04 1.80 1.66 2b0gA1 ARG 44 HG2 -0.02 0.03 0.12 -0.04 1.67 1.76 2b0gA1 ARG 44 HG3 -0.02 0.08 -0.17 -0.04 1.67 1.51 2b0gA1 ARG 44 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 2b0gA1 ARG 44 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 2b0gA1 HIS 45 H -0.06 0.46 0.32 -0.55 8.41 8.59 2b0gA1 HIS 45 HA 0.01 -0.03 0.39 -0.75 4.63 4.24 2b0gA1 HIS 45 HB2 -0.03 0.15 -0.00 -0.04 3.26 3.34 2b0gA1 HIS 45 HB3 -0.02 -0.11 -0.01 -0.04 3.20 3.01 2b0gA1 HIS 45 HD2 0.02 -0.11 -0.07 -0.04 6.97 6.76 2b0gA1 HIS 45 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 2b0gA1 ASP 46 H 0.03 0.49 -0.64 -0.55 8.40 7.73 2b0gA1 ASP 46 HA -0.01 0.21 0.15 -0.75 4.63 4.22 2b0gA1 ASP 46 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 2b0gA1 ASP 46 HB3 0.01 0.07 0.04 -0.04 2.70 2.78 2b0gA1 ILE 47 H 0.02 0.10 -0.57 -0.55 8.25 7.25 2b0gA1 ILE 47 HA -0.15 0.26 0.73 -0.75 4.18 4.25 2b0gA1 ILE 47 HB -0.17 0.16 0.22 -0.04 1.89 2.06 2b0gA1 ILE 47 HG12 0.10 -0.06 -0.21 -0.04 1.49 1.28 2b0gA1 ILE 47 HG13 0.22 0.04 -0.07 -0.04 1.21 1.36 2b0gA1 ILE 47 HG23 -0.04 -0.03 -0.09 -0.04 0.93 0.74 2b0gA1 ILE 47 HD13 0.07 -0.03 -0.06 -0.04 0.88 0.82 2b0gA1 ALA 48 H -0.26 0.62 0.33 -0.55 8.40 8.55 2b0gA1 ALA 48 HA 0.10 0.08 0.60 -0.75 4.34 4.38 2b0gA1 ALA 48 HB3 0.03 0.01 -0.10 -0.04 1.41 1.31 2b0gA1 PHE 49 H 0.25 0.56 0.35 -0.55 8.34 8.95 2b0gA1 PHE 49 HA 0.11 0.25 0.95 -0.75 4.62 5.18 2b0gA1 PHE 49 HB2 0.07 -0.05 0.12 -0.04 3.15 3.25 2b0gA1 PHE 49 HB3 0.08 0.05 0.14 -0.04 3.06 3.28 2b0gA1 PHE 49 HD2 0.12 0.07 -0.06 -0.04 7.28 7.36 2b0gA1 PHE 49 HE2 -0.08 -0.02 -0.06 -0.04 7.38 7.17 2b0gA1 PHE 49 HZ -0.36 0.01 -0.04 -0.04 7.32 6.88 2b0gA1 VAL 50 H 0.17 0.61 0.37 -0.55 8.24 8.84 2b0gA1 VAL 50 HA 0.08 0.15 0.94 -0.75 4.13 4.55 2b0gA1 VAL 50 HB -0.22 -0.04 -0.02 -0.04 2.12 1.81 2b0gA1 VAL 50 HG13 -0.14 0.03 -0.00 -0.04 0.97 0.82 2b0gA1 VAL 50 HG23 -0.39 -0.01 -0.28 -0.04 0.95 0.24 2b0gA1 GLU 51 H 0.06 0.69 0.38 -0.55 8.60 9.18 2b0gA1 GLU 51 HA 0.16 0.24 1.06 -0.75 4.29 5.00 2b0gA1 GLU 51 HB2 0.04 -0.00 -0.18 -0.04 2.09 1.90 2b0gA1 GLU 51 HB3 -0.05 -0.09 -0.01 -0.04 1.99 1.80 2b0gA1 GLU 51 HG2 -0.04 0.02 -0.16 -0.04 2.34 2.12 2b0gA1 GLU 51 HG3 0.04 0.10 0.09 -0.04 2.34 2.53 2b0gA1 PHE 52 H 0.22 0.69 0.38 -0.55 8.34 9.07 2b0gA1 PHE 52 HA -0.02 0.16 0.89 -0.75 4.62 4.89 2b0gA1 PHE 52 HB2 0.07 0.06 -0.04 -0.04 3.15 3.20 2b0gA1 PHE 52 HB3 0.07 -0.13 0.00 -0.04 3.06 2.96 2b0gA1 PHE 52 HD2 0.11 -0.12 -0.45 -0.04 7.28 6.78 2b0gA1 PHE 52 HE2 0.29 -0.02 -0.19 -0.04 7.38 7.43 2b0gA1 PHE 52 HZ 0.66 0.11 -0.03 -0.04 7.32 8.02 2b0gA1 THR 53 H 0.07 0.74 0.28 -0.55 8.28 8.82 2b0gA1 THR 53 HA 0.03 0.09 0.54 -0.75 4.39 4.29 2b0gA1 THR 53 HB 0.08 -0.09 0.19 -0.04 4.32 4.45 2b0gA1 THR 53 HG23 0.02 -0.01 0.02 -0.04 1.22 1.22 2b0gA1 THR 54 H 0.20 0.15 0.06 -0.55 8.28 8.14 2b0gA1 THR 54 HA 0.06 0.21 0.79 -0.75 4.39 4.70 2b0gA1 THR 54 HB 0.05 -0.11 0.03 -0.04 4.32 4.25 2b0gA1 THR 54 HG23 0.04 0.05 -0.12 -0.04 1.22 1.15 2b0gA1 GLU 55 H 0.03 0.29 0.09 -0.55 8.60 8.46 2b0gA1 GLU 55 HA 0.02 0.13 -0.15 -0.75 4.29 3.54 2b0gA1 GLU 55 HB2 -0.05 0.05 -0.07 -0.04 2.09 1.98 2b0gA1 GLU 55 HB3 -0.12 0.02 -0.41 -0.04 1.99 1.45 2b0gA1 GLU 55 HG2 -0.07 0.27 -0.07 -0.04 2.34 2.43 2b0gA1 GLU 55 HG3 -0.01 -0.16 -0.01 -0.04 2.34 2.12 2b0gA1 LEU 56 H 0.02 0.11 -0.22 -0.55 8.37 7.73 2b0gA1 LEU 56 HA 0.01 0.14 0.47 -0.75 4.35 4.21 2b0gA1 LEU 56 HB2 0.03 -0.03 0.03 -0.04 1.64 1.63 2b0gA1 LEU 56 HB3 0.02 0.07 -0.04 -0.04 1.64 1.65 2b0gA1 LEU 56 HG 0.00 0.05 0.03 -0.04 1.64 1.68 2b0gA1 LEU 56 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 2b0gA1 LEU 56 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2b0gA1 GLN 57 H 0.07 0.19 -0.36 -0.55 8.47 7.82 2b0gA1 GLN 57 HA 0.04 0.14 0.49 -0.75 4.36 4.29 2b0gA1 GLN 57 HB2 0.33 0.03 0.11 -0.04 2.15 2.58 2b0gA1 GLN 57 HB3 0.40 -0.01 -0.00 -0.04 2.02 2.37 2b0gA1 GLN 57 HG2 0.12 0.07 -0.08 -0.04 2.40 2.47 2b0gA1 GLN 57 HG3 0.11 -0.09 -0.06 -0.04 2.39 2.31 2b0gA1 GLN 57 HE21 0.13 -0.11 0.01 -0.04 6.97 6.96 2b0gA1 GLN 57 HE22 0.10 0.14 -0.02 -0.04 7.69 7.87 2b0gA1 SER 58 H -0.08 0.33 -0.09 -0.55 8.46 8.08 2b0gA1 SER 58 HA -1.32 0.07 0.42 -0.75 4.49 2.91 2b0gA1 SER 58 HB2 -0.12 0.05 -0.13 -0.04 3.95 3.72 2b0gA1 SER 58 HB3 -0.33 -0.02 -0.10 -0.04 3.93 3.44 2b0gA1 ASN 59 H 0.04 0.44 -0.27 -0.55 8.53 8.18 2b0gA1 ASN 59 HA 0.15 0.03 0.41 -0.75 4.76 4.60 2b0gA1 ASN 59 HB2 0.21 0.01 0.14 -0.04 2.88 3.20 2b0gA1 ASN 59 HB3 0.05 0.07 0.17 -0.04 2.79 3.04 2b0gA1 ASN 59 HD21 0.01 0.04 -0.07 -0.04 7.03 6.97 2b0gA1 ASN 59 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.64 2b0gA1 ALA 60 H -0.09 0.44 -0.22 -0.55 8.40 7.99 2b0gA1 ALA 60 HA -0.11 0.03 0.38 -0.75 4.34 3.88 2b0gA1 ALA 60 HB3 -0.10 0.03 0.12 -0.04 1.41 1.41 2b0gA1 ALA 61 H -0.43 0.51 -0.20 -0.55 8.40 7.73 2b0gA1 ALA 61 HA -1.34 0.05 0.34 -0.75 4.34 2.63 2b0gA1 ALA 61 HB3 -0.28 0.01 0.05 -0.04 1.41 1.15 2b0gA1 LYS 62 H -0.24 0.62 -0.19 -0.55 8.42 8.06 2b0gA1 LYS 62 HA -0.08 -0.02 0.36 -0.75 4.32 3.82 2b0gA1 LYS 62 HB2 -0.32 -0.02 -0.00 -0.04 1.87 1.48 2b0gA1 LYS 62 HB3 -0.22 0.12 0.18 -0.04 1.79 1.82 2b0gA1 LYS 62 HG2 -0.18 0.03 -0.23 -0.04 1.46 1.04 2b0gA1 LYS 62 HG3 -0.24 -0.04 -0.14 -0.04 1.46 1.00 2b0gA1 LYS 62 HD2 -1.10 -0.05 -0.18 -0.04 1.69 0.31 2b0gA1 LYS 62 HD3 -0.61 -0.01 -0.03 -0.04 1.68 0.99 2b0gA1 LYS 62 HE2 -0.26 0.15 -0.08 -0.04 2.99 2.76 2b0gA1 LYS 62 HE3 -0.43 -0.09 0.01 -0.04 2.99 2.45 2b0gA1 GLU 63 H -0.13 0.60 -0.06 -0.55 8.60 8.46 2b0gA1 GLU 63 HA -0.06 0.01 0.34 -0.75 4.29 3.83 2b0gA1 GLU 63 HB2 -0.07 0.08 0.13 -0.04 2.09 2.19 2b0gA1 GLU 63 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.93 2b0gA1 GLU 63 HG2 -0.03 0.13 0.08 -0.04 2.34 2.47 2b0gA1 GLU 63 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.23 2b0gA1 ALA 64 H -0.19 0.43 -0.31 -0.55 8.40 7.79 2b0gA1 ALA 64 HA -0.03 0.00 0.43 -0.75 4.34 3.99 2b0gA1 ALA 64 HB3 -0.10 -0.01 0.07 -0.04 1.41 1.33 2b0gA1 LEU 65 H -0.11 0.40 -0.19 -0.55 8.37 7.92 2b0gA1 LEU 65 HA -0.03 0.12 0.72 -0.75 4.35 4.41 2b0gA1 LEU 65 HB2 -0.21 0.09 -0.02 -0.04 1.64 1.46 2b0gA1 LEU 65 HB3 -0.16 -0.11 0.03 -0.04 1.64 1.36 2b0gA1 LEU 65 HG -0.12 0.00 -0.23 -0.04 1.64 1.25 2b0gA1 LEU 65 HD13 -0.94 -0.01 -0.15 -0.04 0.93 -0.21 2b0gA1 LEU 65 HD23 -0.56 0.03 -0.07 -0.04 0.89 0.25 2b0gA1 GLN 66 H -0.03 0.50 0.08 -0.55 8.47 8.47 2b0gA1 GLN 66 HA 0.01 0.07 0.61 -0.75 4.36 4.29 2b0gA1 GLN 66 HB2 -0.03 0.07 0.15 -0.04 2.15 2.30 2b0gA1 GLN 66 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 2b0gA1 GLN 66 HG2 -0.05 -0.13 0.14 -0.04 2.40 2.32 2b0gA1 GLN 66 HG3 -0.07 0.07 0.05 -0.04 2.39 2.40 2b0gA1 GLN 66 HE21 -0.09 0.44 0.18 -0.04 6.97 7.47 2b0gA1 GLN 66 HE22 -0.06 -0.09 0.05 -0.04 7.69 7.54 2b0gA1 GLY 67 H 0.03 0.74 0.30 -0.55 8.43 8.95 2b0gA1 GLY 67 HA2 0.01 -0.05 0.21 -0.51 4.01 3.67 2b0gA1 GLY 67 HA3 0.02 0.09 0.53 -0.51 4.01 4.14 2b0gA1 PHE 68 H 0.17 0.61 -0.19 -0.55 8.34 8.38 2b0gA1 PHE 68 HA -0.02 0.01 0.34 -0.75 4.62 4.20 2b0gA1 PHE 68 HB2 -0.03 0.09 0.09 -0.04 3.15 3.25 2b0gA1 PHE 68 HB3 -0.03 -0.00 0.16 -0.04 3.06 3.15 2b0gA1 PHE 68 HD2 -0.02 -0.04 -0.13 -0.04 7.28 7.04 2b0gA1 PHE 68 HE2 -0.03 -0.06 -0.05 -0.04 7.38 7.20 2b0gA1 PHE 68 HZ -0.04 -0.05 -0.03 -0.04 7.32 7.17 2b0gA1 LYS 69 H -0.48 0.13 0.16 -0.55 8.42 7.67 2b0gA1 LYS 69 HA -0.15 0.14 0.38 -0.75 4.32 3.93 2b0gA1 LYS 69 HB2 -0.32 -0.03 0.07 -0.04 1.87 1.55 2b0gA1 LYS 69 HB3 -0.22 -0.09 -0.40 -0.04 1.79 1.04 2b0gA1 LYS 69 HG2 -0.12 -0.01 -0.06 -0.04 1.46 1.24 2b0gA1 LYS 69 HG3 -0.11 -0.05 -0.29 -0.04 1.46 0.97 2b0gA1 LYS 69 HD2 -0.10 0.09 -0.05 -0.04 1.69 1.58 2b0gA1 LYS 69 HD3 -0.11 -0.03 0.03 -0.04 1.68 1.52 2b0gA1 LYS 69 HE2 -0.07 -0.10 -0.08 -0.04 2.99 2.70 2b0gA1 LYS 69 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.89 2b0gA1 ILE 70 H -0.03 0.62 0.37 -0.55 8.25 8.67 2b0gA1 ILE 70 HA 0.09 0.07 0.58 -0.75 4.18 4.17 2b0gA1 ILE 70 HB 0.06 -0.01 0.22 -0.04 1.89 2.11 2b0gA1 ILE 70 HG12 0.25 -0.03 0.02 -0.04 1.49 1.69 2b0gA1 ILE 70 HG13 0.16 0.21 0.16 -0.04 1.21 1.70 2b0gA1 ILE 70 HG23 0.07 -0.04 -0.02 -0.04 0.93 0.90 2b0gA1 ILE 70 HD13 0.10 -0.03 0.02 -0.04 0.88 0.94 2b0gA1 THR 71 H 0.03 0.27 0.10 -0.55 8.28 8.13 2b0gA1 THR 71 HA -0.02 0.25 0.38 -0.75 4.39 4.24 2b0gA1 THR 71 HB 0.06 0.03 0.11 -0.04 4.32 4.47 2b0gA1 THR 71 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2b0gA1 PRO 72 HA -0.08 0.11 0.17 -0.51 4.44 4.13 2b0gA1 PRO 72 HB2 -0.04 0.00 0.02 -0.04 2.28 2.22 2b0gA1 PRO 72 HB3 -0.05 0.06 0.09 -0.04 2.02 2.07 2b0gA1 PRO 72 HG2 -0.02 0.04 0.06 -0.04 2.03 2.07 2b0gA1 PRO 72 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 2b0gA1 PRO 72 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 2b0gA1 PRO 72 HD3 -0.02 0.19 0.16 -0.04 3.65 3.93 2b0gA1 THR 73 H -0.07 0.03 -0.42 -0.55 8.28 7.28 2b0gA1 THR 73 HA -0.17 0.19 0.67 -0.75 4.39 4.33 2b0gA1 THR 73 HB -0.36 0.03 0.11 -0.04 4.32 4.06 2b0gA1 THR 73 HG23 -0.10 0.00 -0.09 -0.04 1.22 0.99 2b0gA1 HIS 74 H -0.05 0.51 -0.18 -0.55 8.41 8.14 2b0gA1 HIS 74 HA -0.03 0.28 0.82 -0.75 4.63 4.95 2b0gA1 HIS 74 HB2 -0.02 -0.22 0.17 -0.04 3.26 3.14 2b0gA1 HIS 74 HB3 -0.01 0.17 0.03 -0.04 3.20 3.35 2b0gA1 HIS 74 HD2 -0.01 0.20 -0.30 -0.04 6.97 6.82 2b0gA1 HIS 74 HE1 -0.00 -0.01 -0.05 -0.04 7.75 7.64 2b0gA1 ALA 75 H -0.03 0.17 -0.08 -0.55 8.40 7.91 2b0gA1 ALA 75 HA -0.02 0.13 0.15 -0.75 4.34 3.84 2b0gA1 ALA 75 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 2b0gA1 MET 76 H 0.07 0.72 0.13 -0.55 8.47 8.85 2b0gA1 MET 76 HA 0.05 0.08 0.38 -0.75 4.52 4.27 2b0gA1 MET 76 HB2 0.16 0.03 0.17 -0.04 2.15 2.47 2b0gA1 MET 76 HB3 0.14 0.05 0.21 -0.04 2.03 2.39 2b0gA1 MET 76 HG2 0.08 0.07 -0.31 -0.04 2.63 2.44 2b0gA1 MET 76 HG3 0.12 -0.07 -0.04 -0.04 2.56 2.53 2b0gA1 MET 76 HE3 0.18 -0.01 -0.04 -0.04 2.10 2.19 2b0gA1 LYS 77 H -0.02 0.59 0.34 -0.55 8.42 8.78 2b0gA1 LYS 77 HA -0.03 0.10 0.88 -0.75 4.32 4.51 2b0gA1 LYS 77 HB2 -0.08 -0.01 -0.01 -0.04 1.87 1.73 2b0gA1 LYS 77 HB3 -0.09 -0.02 -0.03 -0.04 1.79 1.61 2b0gA1 LYS 77 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 2b0gA1 LYS 77 HG3 -0.03 0.11 -0.05 -0.04 1.46 1.45 2b0gA1 LYS 77 HD2 -0.04 -0.01 -0.04 -0.04 1.69 1.56 2b0gA1 LYS 77 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 2b0gA1 LYS 77 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.92 2b0gA1 LYS 77 HE3 -0.06 -0.07 -0.11 -0.04 2.99 2.70 2b0gA1 ILE 78 H -0.07 0.30 0.19 -0.55 8.25 8.12 2b0gA1 ILE 78 HA -0.12 0.16 0.86 -0.75 4.18 4.32 2b0gA1 ILE 78 HB -0.09 0.00 -0.03 -0.04 1.89 1.74 2b0gA1 ILE 78 HG12 0.09 0.04 -0.37 -0.04 1.49 1.21 2b0gA1 ILE 78 HG13 0.02 -0.01 -0.59 -0.04 1.21 0.58 2b0gA1 ILE 78 HG23 -0.09 -0.01 -0.11 -0.04 0.93 0.68 2b0gA1 ILE 78 HD13 0.10 0.04 -0.25 -0.04 0.88 0.74 2b0gA1 THR 79 H -0.13 0.61 0.37 -0.55 8.28 8.59 2b0gA1 THR 79 HA -0.16 0.08 0.67 -0.75 4.39 4.22 2b0gA1 THR 79 HB 0.10 0.28 0.03 -0.04 4.32 4.68 2b0gA1 THR 79 HG23 0.01 -0.03 -0.24 -0.04 1.22 0.91 2b0gA1 PHE 80 H 0.03 0.15 0.25 -0.55 8.34 8.23 2b0gA1 PHE 80 HA 0.05 0.09 0.96 -0.75 4.62 4.96 2b0gA1 PHE 80 HB2 0.03 -0.04 0.14 -0.04 3.15 3.25 2b0gA1 PHE 80 HB3 0.03 0.15 0.11 -0.04 3.06 3.31 2b0gA1 PHE 80 HD2 -0.00 0.08 0.13 -0.04 7.28 7.45 2b0gA1 PHE 80 HE2 -0.04 0.01 -0.03 -0.04 7.38 7.27 2b0gA1 PHE 80 HZ -0.05 -0.03 0.04 -0.04 7.32 7.24 2b0gA1 ALA 81 H 0.25 0.51 0.20 -0.55 8.40 8.81 2b0gA1 ALA 81 HA 0.21 0.11 0.61 -0.75 4.34 4.51 2b0gA1 ALA 81 HB3 0.29 -0.01 -0.25 -0.04 1.41 1.39 2b0gA1 LYS 82 H 0.08 0.18 0.10 -0.55 8.42 8.23 2b0gA1 LYS 82 HA 0.05 0.17 0.76 -0.75 4.32 4.53 2b0gA1 LYS 82 HB2 0.02 -0.01 0.00 -0.04 1.87 1.84 2b0gA1 LYS 82 HB3 0.02 0.01 0.00 -0.04 1.79 1.79 2b0gA1 LYS 82 HG2 0.04 0.00 -0.09 -0.04 1.46 1.36 2b0gA1 LYS 82 HG3 0.08 0.12 -0.53 -0.04 1.46 1.09 2b0gA1 LYS 82 HD2 0.07 0.10 -0.15 -0.04 1.69 1.67 2b0gA1 LYS 82 HD3 0.05 -0.06 -0.07 -0.04 1.68 1.56 2b0gA1 LYS 82 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 2b0gA1 LYS 82 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 2b0gA1 LYS 83 H 0.01 0.24 0.02 -0.55 8.42 8.13 2b0gA1 LYS 83 HA -0.02 0.22 0.56 -0.75 4.32 4.33 2b0gA1 LYS 83 HB2 -0.00 0.02 0.05 -0.04 1.87 1.89 2b0gA1 LYS 83 HB3 -0.01 0.03 0.02 -0.04 1.79 1.80 2b0gA1 LYS 83 HG2 0.00 0.06 -0.20 -0.04 1.46 1.28 2b0gA1 LYS 83 HG3 0.02 -0.02 -0.25 -0.04 1.46 1.16 2b0gA1 LYS 83 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 2b0gA1 LYS 83 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 2b0gA1 LYS 83 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2b0gA1 LYS 83 HE3 -0.00 0.03 0.00 -0.04 2.99 2.97