============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 8 0.840 2.259 -3.310 -9.375 -99.200 -91.000 PHE 15 1.000 4.918 -8.946 0.728 -99.200 -91.000 TYR 25 0.840 -3.931 1.348 3.903 -99.200 -91.000 PHE 38 1.000 -10.184 14.026 0.710 -99.200 -91.000 TYR 49 0.840 6.822 -0.762 4.797 -99.200 -91.000 TYR 69 0.840 4.311 -5.880 -4.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x48A20 GLY 1 HA2 -0.00 -0.09 0.19 -0.51 4.01 3.60 1x48A20 GLY 1 HA3 -0.00 -0.02 0.11 -0.51 4.01 3.59 1x48A20 SER 2 H -0.00 0.10 0.02 -0.55 8.46 8.03 1x48A20 SER 2 HA -0.00 0.11 0.43 -0.75 4.49 4.27 1x48A20 SER 2 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 1x48A20 SER 2 HB3 0.00 0.03 0.05 -0.04 3.93 3.96 1x48A20 SER 3 H -0.01 0.47 0.32 -0.55 8.46 8.70 1x48A20 SER 3 HA -0.01 -0.08 0.33 -0.75 4.49 3.98 1x48A20 SER 3 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.93 1x48A20 SER 3 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 1x48A20 GLY 4 H -0.01 0.06 0.17 -0.55 8.43 8.10 1x48A20 GLY 4 HA2 -0.01 0.13 0.44 -0.51 4.01 4.06 1x48A20 GLY 4 HA3 -0.02 -0.04 0.38 -0.51 4.01 3.83 1x48A20 SER 5 H -0.07 0.21 0.10 -0.55 8.46 8.16 1x48A20 SER 5 HA -0.06 0.16 0.87 -0.75 4.49 4.70 1x48A20 SER 5 HB2 -0.12 0.02 0.07 -0.04 3.95 3.87 1x48A20 SER 5 HB3 -0.10 -0.07 0.05 -0.04 3.93 3.77 1x48A20 SER 6 H -0.07 0.18 0.09 -0.55 8.46 8.11 1x48A20 SER 6 HA -0.08 0.08 0.34 -0.75 4.49 4.07 1x48A20 SER 6 HB2 -0.05 0.05 0.12 -0.04 3.95 4.03 1x48A20 SER 6 HB3 -0.07 -0.09 0.09 -0.04 3.93 3.83 1x48A20 GLY 7 H -0.14 0.04 -0.22 -0.55 8.43 7.56 1x48A20 GLY 7 HA2 -0.47 0.31 0.78 -0.51 4.01 4.12 1x48A20 GLY 7 HA3 -0.16 -0.06 0.28 -0.51 4.01 3.56 1x48A20 TYR 8 H -0.14 0.18 0.17 -0.55 8.29 7.94 1x48A20 TYR 8 HA -0.33 0.20 0.73 -0.75 4.56 4.41 1x48A20 TYR 8 HB2 -0.08 -0.01 -0.01 -0.04 3.06 2.92 1x48A20 TYR 8 HB3 -0.46 0.08 0.05 -0.04 2.98 2.60 1x48A20 TYR 8 HD2 -0.22 -0.04 0.06 -0.04 7.15 6.92 1x48A20 TYR 8 HE2 0.02 0.03 0.03 -0.04 6.85 6.89 1x48A20 ILE 9 H 0.10 0.06 0.03 -0.55 8.25 7.89 1x48A20 ILE 9 HA 0.08 0.11 0.33 -0.75 4.18 3.94 1x48A20 ILE 9 HB 0.02 -0.03 -0.04 -0.04 1.89 1.80 1x48A20 ILE 9 HG12 0.07 -0.11 0.08 -0.04 1.49 1.49 1x48A20 ILE 9 HG13 0.04 0.05 -0.02 -0.04 1.21 1.25 1x48A20 ILE 9 HG23 0.04 0.05 0.02 -0.04 0.93 0.99 1x48A20 ILE 9 HD13 0.08 0.08 -0.12 -0.04 0.88 0.88 1x48A20 GLY 10 H -0.01 -0.02 -0.68 -0.55 8.43 7.17 1x48A20 GLY 10 HA2 0.04 0.16 0.70 -0.51 4.01 4.40 1x48A20 GLY 10 HA3 0.01 0.04 0.18 -0.51 4.01 3.72 1x48A20 LEU 11 H -0.05 0.01 -0.15 -0.55 8.37 7.64 1x48A20 LEU 11 HA 0.04 0.04 0.32 -0.75 4.35 3.99 1x48A20 LEU 11 HB2 -0.29 0.06 0.26 -0.04 1.64 1.63 1x48A20 LEU 11 HB3 -0.19 0.04 -0.02 -0.04 1.64 1.42 1x48A20 LEU 11 HG -0.26 0.26 0.22 -0.04 1.64 1.82 1x48A20 LEU 11 HD13 -0.88 0.00 -0.05 -0.04 0.93 -0.04 1x48A20 LEU 11 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 1x48A20 VAL 12 H 0.12 0.30 -0.37 -0.55 8.24 7.75 1x48A20 VAL 12 HA 0.23 0.03 0.33 -0.75 4.13 3.98 1x48A20 VAL 12 HB 0.12 0.02 0.03 -0.04 2.12 2.25 1x48A20 VAL 12 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1x48A20 VAL 12 HG23 0.15 0.01 -0.08 -0.04 0.95 0.99 1x48A20 ASN 13 H 0.12 0.15 -0.12 -0.55 8.53 8.13 1x48A20 ASN 13 HA 0.12 -0.01 0.30 -0.75 4.76 4.41 1x48A20 ASN 13 HB2 0.07 0.16 0.21 -0.04 2.88 3.28 1x48A20 ASN 13 HB3 0.06 -0.00 -0.03 -0.04 2.79 2.78 1x48A20 ASN 13 HD21 0.04 -0.06 0.09 -0.04 7.03 7.07 1x48A20 ASN 13 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1x48A20 SER 14 H 0.09 0.38 -0.26 -0.55 8.46 8.12 1x48A20 SER 14 HA 0.05 0.02 0.45 -0.75 4.49 4.27 1x48A20 SER 14 HB2 0.07 0.08 0.06 -0.04 3.95 4.11 1x48A20 SER 14 HB3 0.03 -0.01 0.00 -0.04 3.93 3.91 1x48A20 PHE 15 H 0.25 0.62 0.00 -0.55 8.34 8.66 1x48A20 PHE 15 HA 0.06 -0.03 0.36 -0.75 4.62 4.26 1x48A20 PHE 15 HB2 0.16 0.17 0.09 -0.04 3.15 3.53 1x48A20 PHE 15 HB3 0.09 -0.11 0.20 -0.04 3.06 3.19 1x48A20 PHE 15 HD2 0.16 -0.02 -0.26 -0.04 7.28 7.13 1x48A20 PHE 15 HE2 0.00 0.01 -0.09 -0.04 7.38 7.26 1x48A20 PHE 15 HZ -0.01 0.06 -0.12 -0.04 7.32 7.21 1x48A20 ALA 16 H 0.26 0.48 -0.02 -0.55 8.40 8.57 1x48A20 ALA 16 HA 0.16 -0.01 0.25 -0.75 4.34 3.98 1x48A20 ALA 16 HB3 0.03 0.05 -0.13 -0.04 1.41 1.32 1x48A20 GLN 17 H 0.08 0.31 -0.44 -0.55 8.47 7.88 1x48A20 GLN 17 HA 0.03 -0.00 0.38 -0.75 4.36 4.01 1x48A20 GLN 17 HB2 0.04 0.05 0.18 -0.04 2.15 2.38 1x48A20 GLN 17 HB3 0.02 0.12 0.15 -0.04 2.02 2.27 1x48A20 GLN 17 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1x48A20 GLN 17 HG3 0.02 -0.04 0.06 -0.04 2.39 2.40 1x48A20 GLN 17 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1x48A20 GLN 17 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 1x48A20 LYS 18 H 0.01 0.61 0.01 -0.55 8.42 8.49 1x48A20 LYS 18 HA -0.03 -0.03 0.45 -0.75 4.32 3.95 1x48A20 LYS 18 HB2 -0.20 0.10 0.16 -0.04 1.87 1.89 1x48A20 LYS 18 HB3 -0.13 -0.12 0.09 -0.04 1.79 1.59 1x48A20 LYS 18 HG2 -0.08 -0.08 0.06 -0.04 1.46 1.33 1x48A20 LYS 18 HG3 -0.08 0.29 0.12 -0.04 1.46 1.75 1x48A20 LYS 18 HD2 -0.17 -0.05 -0.06 -0.04 1.69 1.37 1x48A20 LYS 18 HD3 -0.47 -0.01 0.02 -0.04 1.68 1.18 1x48A20 LYS 18 HE2 -0.16 -0.03 0.02 -0.04 2.99 2.78 1x48A20 LYS 18 HE3 -0.10 -0.01 0.01 -0.04 2.99 2.85 1x48A20 LYS 19 H 0.06 0.40 -0.23 -0.55 8.42 8.09 1x48A20 LYS 19 HA 0.03 0.08 0.69 -0.75 4.32 4.36 1x48A20 LYS 19 HB2 0.16 -0.02 0.07 -0.04 1.87 2.04 1x48A20 LYS 19 HB3 0.08 -0.03 0.17 -0.04 1.79 1.98 1x48A20 LYS 19 HG2 0.14 0.03 0.08 -0.04 1.46 1.66 1x48A20 LYS 19 HG3 0.06 -0.02 0.12 -0.04 1.46 1.58 1x48A20 LYS 19 HD2 0.35 0.01 -0.10 -0.04 1.69 1.91 1x48A20 LYS 19 HD3 0.30 -0.03 -0.07 -0.04 1.68 1.84 1x48A20 LYS 19 HE2 -0.05 -0.11 -0.54 -0.04 2.99 2.24 1x48A20 LYS 19 HE3 -0.35 -0.01 -0.07 -0.04 2.99 2.52 1x48A20 LYS 20 H 0.02 0.49 -0.64 -0.55 8.42 7.73 1x48A20 LYS 20 HA 0.02 0.03 0.35 -0.75 4.32 3.96 1x48A20 LYS 20 HB2 0.02 0.06 -0.19 -0.04 1.87 1.71 1x48A20 LYS 20 HB3 0.01 -0.09 0.20 -0.04 1.79 1.87 1x48A20 LYS 20 HG2 0.01 -0.05 0.07 -0.04 1.46 1.45 1x48A20 LYS 20 HG3 0.01 0.14 -0.02 -0.04 1.46 1.56 1x48A20 LYS 20 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1x48A20 LYS 20 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.60 1x48A20 LYS 20 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1x48A20 LYS 20 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1x48A20 LEU 21 H 0.04 0.42 -0.46 -0.55 8.37 7.82 1x48A20 LEU 21 HA 0.01 0.17 0.69 -0.75 4.35 4.47 1x48A20 LEU 21 HB2 0.02 -0.04 -0.04 -0.04 1.64 1.54 1x48A20 LEU 21 HB3 -0.03 -0.12 -0.01 -0.04 1.64 1.44 1x48A20 LEU 21 HG 0.04 0.33 -0.09 -0.04 1.64 1.88 1x48A20 LEU 21 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.92 1x48A20 LEU 21 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.84 1x48A20 SER 22 H -0.02 0.17 0.08 -0.55 8.46 8.15 1x48A20 SER 22 HA -0.00 0.21 0.93 -0.75 4.49 4.87 1x48A20 SER 22 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.02 1x48A20 SER 22 HB3 -0.01 -0.04 -0.03 -0.04 3.93 3.81 1x48A20 VAL 23 H -0.00 0.24 0.12 -0.55 8.24 8.05 1x48A20 VAL 23 HA -0.16 0.16 0.97 -0.75 4.13 4.34 1x48A20 VAL 23 HB -0.04 0.00 -0.07 -0.04 2.12 1.98 1x48A20 VAL 23 HG13 0.16 -0.00 -0.08 -0.04 0.97 1.01 1x48A20 VAL 23 HG23 -0.24 -0.00 -0.10 -0.04 0.95 0.56 1x48A20 ASN 24 H -0.23 0.61 0.37 -0.55 8.53 8.73 1x48A20 ASN 24 HA 0.05 0.19 0.95 -0.75 4.76 5.20 1x48A20 ASN 24 HB2 -0.07 0.07 0.14 -0.04 2.88 2.99 1x48A20 ASN 24 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.75 1x48A20 ASN 24 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 1x48A20 ASN 24 HD22 0.01 0.03 -0.05 -0.04 7.74 7.68 1x48A20 TYR 25 H 0.18 0.22 0.14 -0.55 8.29 8.27 1x48A20 TYR 25 HA 0.01 0.24 0.91 -0.75 4.56 4.97 1x48A20 TYR 25 HB2 0.02 -0.02 0.09 -0.04 3.06 3.11 1x48A20 TYR 25 HB3 0.02 -0.00 -0.07 -0.04 2.98 2.89 1x48A20 TYR 25 HD2 0.01 -0.03 -0.17 -0.04 7.15 6.93 1x48A20 TYR 25 HE2 0.01 0.07 -0.13 -0.04 6.85 6.76 1x48A20 GLU 26 H 0.05 0.72 0.26 -0.55 8.60 9.08 1x48A20 GLU 26 HA 0.06 0.14 0.81 -0.75 4.29 4.54 1x48A20 GLU 26 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 1x48A20 GLU 26 HB3 0.03 -0.08 0.09 -0.04 1.99 1.98 1x48A20 GLU 26 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 1x48A20 GLU 26 HG3 0.02 0.27 0.00 -0.04 2.34 2.59 1x48A20 GLN 27 H 0.04 0.14 0.22 -0.55 8.47 8.32 1x48A20 GLN 27 HA 0.06 0.26 0.95 -0.75 4.36 4.88 1x48A20 GLN 27 HB2 0.02 0.03 0.15 -0.04 2.15 2.31 1x48A20 GLN 27 HB3 0.03 -0.01 0.15 -0.04 2.02 2.15 1x48A20 GLN 27 HG2 0.10 -0.01 0.01 -0.04 2.40 2.45 1x48A20 GLN 27 HG3 0.07 -0.01 -0.01 -0.04 2.39 2.40 1x48A20 GLN 27 HE21 0.06 0.01 0.00 -0.04 6.97 7.01 1x48A20 GLN 27 HE22 0.06 -0.00 0.02 -0.04 7.69 7.72 1x48A20 CYS 28 H -0.02 0.15 0.28 -0.55 8.50 8.36 1x48A20 CYS 28 HA -0.03 -0.01 0.31 -0.75 4.58 4.10 1x48A20 CYS 28 HB2 -0.09 0.07 0.14 -0.04 2.97 3.04 1x48A20 CYS 28 HB3 -0.08 -0.24 0.27 -0.04 2.97 2.88 1x48A20 GLU 29 H -0.05 0.06 0.16 -0.55 8.60 8.22 1x48A20 GLU 29 HA -0.04 0.23 0.77 -0.75 4.29 4.51 1x48A20 GLU 29 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 1x48A20 GLU 29 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 1x48A20 GLU 29 HG2 -0.03 0.00 0.13 -0.04 2.34 2.40 1x48A20 GLU 29 HG3 -0.03 -0.17 -0.09 -0.04 2.34 2.01 1x48A20 PRO 30 HA -0.07 0.15 0.37 -0.51 4.44 4.39 1x48A20 PRO 30 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.22 1x48A20 PRO 30 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1x48A20 PRO 30 HG2 -0.02 0.00 0.06 -0.04 2.03 2.03 1x48A20 PRO 30 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 1x48A20 PRO 30 HD2 -0.03 0.04 0.25 -0.04 3.68 3.90 1x48A20 PRO 30 HD3 -0.03 0.23 0.23 -0.04 3.65 4.03 1x48A20 ASN 31 H -0.03 0.00 -0.24 -0.55 8.53 7.72 1x48A20 ASN 31 HA -0.02 0.02 0.30 -0.75 4.76 4.31 1x48A20 ASN 31 HB2 -0.02 -0.03 0.09 -0.04 2.88 2.88 1x48A20 ASN 31 HB3 -0.02 -0.08 0.06 -0.04 2.79 2.71 1x48A20 ASN 31 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.97 1x48A20 ASN 31 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1x48A20 SER 32 H -0.03 -0.00 -0.16 -0.55 8.46 7.72 1x48A20 SER 32 HA -0.02 -0.01 0.48 -0.75 4.49 4.19 1x48A20 SER 32 HB2 -0.02 -0.09 0.06 -0.04 3.95 3.86 1x48A20 SER 32 HB3 -0.03 0.07 -0.07 -0.04 3.93 3.86 1x48A20 GLU 33 H -0.02 -0.01 0.20 -0.55 8.60 8.23 1x48A20 GLU 33 HA -0.03 0.26 0.87 -0.75 4.29 4.63 1x48A20 GLU 33 HB2 -0.01 0.09 0.06 -0.04 2.09 2.18 1x48A20 GLU 33 HB3 -0.01 -0.10 0.12 -0.04 1.99 1.96 1x48A20 GLU 33 HG2 -0.00 -0.06 -0.13 -0.04 2.34 2.11 1x48A20 GLU 33 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 1x48A20 LEU 34 H -0.01 -0.00 0.16 -0.55 8.37 7.98 1x48A20 LEU 34 HA 0.00 0.12 0.60 -0.75 4.35 4.32 1x48A20 LEU 34 HB2 -0.00 -0.00 0.06 -0.04 1.64 1.66 1x48A20 LEU 34 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 1x48A20 LEU 34 HG 0.00 -0.04 -0.20 -0.04 1.64 1.36 1x48A20 LEU 34 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 1x48A20 LEU 34 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1x48A20 PRO 35 HA 0.01 0.05 0.34 -0.51 4.44 4.32 1x48A20 PRO 35 HB2 0.02 0.03 -0.09 -0.04 2.28 2.20 1x48A20 PRO 35 HB3 0.01 0.03 0.07 -0.04 2.02 2.10 1x48A20 PRO 35 HG2 0.01 0.02 -0.08 -0.04 2.03 1.94 1x48A20 PRO 35 HG3 0.01 0.03 0.01 -0.04 2.03 2.04 1x48A20 PRO 35 HD2 0.00 0.12 0.23 -0.04 3.68 4.00 1x48A20 PRO 35 HD3 0.00 0.08 0.17 -0.04 3.65 3.86 1x48A20 GLN 36 H 0.02 0.09 0.09 -0.55 8.47 8.13 1x48A20 GLN 36 HA 0.04 0.32 0.65 -0.75 4.36 4.61 1x48A20 GLN 36 HB2 0.04 -0.06 0.25 -0.04 2.15 2.33 1x48A20 GLN 36 HB3 0.07 0.02 0.19 -0.04 2.02 2.26 1x48A20 GLN 36 HG2 0.03 0.14 0.03 -0.04 2.40 2.56 1x48A20 GLN 36 HG3 0.02 -0.09 0.05 -0.04 2.39 2.33 1x48A20 GLN 36 HE21 0.02 0.05 0.00 -0.04 6.97 7.00 1x48A20 GLN 36 HE22 0.02 -0.02 0.02 -0.04 7.69 7.67 1x48A20 ARG 37 H 0.04 0.64 0.01 -0.55 8.46 8.60 1x48A20 ARG 37 HA 0.17 0.21 0.82 -0.75 4.34 4.79 1x48A20 ARG 37 HB2 0.08 -0.04 -0.45 -0.04 1.90 1.45 1x48A20 ARG 37 HB3 0.06 -0.08 -0.39 -0.04 1.80 1.35 1x48A20 ARG 37 HG2 0.03 0.01 -0.24 -0.04 1.67 1.42 1x48A20 ARG 37 HG3 0.04 0.04 -0.45 -0.04 1.67 1.25 1x48A20 ARG 37 HD2 0.05 -0.00 -0.27 -0.04 3.22 2.95 1x48A20 ARG 37 HD3 0.04 -0.07 -0.31 -0.04 3.22 2.84 1x48A20 PHE 38 H 0.29 0.52 0.08 -0.55 8.34 8.69 1x48A20 PHE 38 HA 0.01 0.21 0.86 -0.75 4.62 4.94 1x48A20 PHE 38 HB2 0.01 -0.09 -0.33 -0.04 3.15 2.70 1x48A20 PHE 38 HB3 0.01 -0.00 -0.04 -0.04 3.06 2.98 1x48A20 PHE 38 HD2 0.01 -0.01 -0.16 -0.04 7.28 7.08 1x48A20 PHE 38 HE2 0.00 0.04 -0.03 -0.04 7.38 7.35 1x48A20 PHE 38 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 1x48A20 ILE 39 H 0.02 0.13 0.27 -0.55 8.25 8.12 1x48A20 ILE 39 HA 0.07 0.35 1.16 -0.75 4.18 5.01 1x48A20 ILE 39 HB 0.01 -0.07 0.02 -0.04 1.89 1.80 1x48A20 ILE 39 HG12 0.02 0.02 -0.19 -0.04 1.49 1.30 1x48A20 ILE 39 HG13 0.00 -0.08 -0.51 -0.04 1.21 0.59 1x48A20 ILE 39 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1x48A20 ILE 39 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.76 1x48A20 CYS 40 H 0.07 0.62 0.29 -0.55 8.50 8.94 1x48A20 CYS 40 HA 0.10 0.50 1.00 -0.75 4.58 5.42 1x48A20 CYS 40 HB2 0.11 -0.11 -0.25 -0.04 2.97 2.68 1x48A20 CYS 40 HB3 0.13 -0.01 -0.23 -0.04 2.97 2.82 1x48A20 LYS 41 H 0.06 0.61 0.13 -0.55 8.42 8.66 1x48A20 LYS 41 HA 0.03 0.09 0.91 -0.75 4.32 4.59 1x48A20 LYS 41 HB2 0.02 0.01 0.07 -0.04 1.87 1.93 1x48A20 LYS 41 HB3 0.01 0.03 -0.07 -0.04 1.79 1.72 1x48A20 LYS 41 HG2 0.01 0.03 -0.10 -0.04 1.46 1.36 1x48A20 LYS 41 HG3 0.02 -0.07 -0.19 -0.04 1.46 1.17 1x48A20 LYS 41 HD2 0.01 0.01 -0.10 -0.04 1.69 1.57 1x48A20 LYS 41 HD3 0.01 0.02 -0.11 -0.04 1.68 1.55 1x48A20 LYS 41 HE2 0.01 -0.05 -0.18 -0.04 2.99 2.72 1x48A20 LYS 41 HE3 0.01 0.05 -0.21 -0.04 2.99 2.80 1x48A20 CYS 42 H -0.00 0.61 0.51 -0.55 8.50 9.07 1x48A20 CYS 42 HA -0.37 0.26 0.89 -0.75 4.58 4.61 1x48A20 CYS 42 HB2 -0.15 -0.07 0.04 -0.04 2.97 2.75 1x48A20 CYS 42 HB3 -0.07 0.14 0.34 -0.04 2.97 3.34 1x48A20 LYS 43 H -0.21 0.58 0.34 -0.55 8.42 8.57 1x48A20 LYS 43 HA -0.01 0.31 1.10 -0.75 4.32 4.97 1x48A20 LYS 43 HB2 -0.05 -0.02 0.02 -0.04 1.87 1.78 1x48A20 LYS 43 HB3 -0.02 -0.17 -0.15 -0.04 1.79 1.41 1x48A20 LYS 43 HG2 0.02 0.07 -0.38 -0.04 1.46 1.13 1x48A20 LYS 43 HG3 -0.01 -0.02 -0.30 -0.04 1.46 1.09 1x48A20 LYS 43 HD2 -0.00 -0.02 -0.19 -0.04 1.69 1.44 1x48A20 LYS 43 HD3 0.01 -0.03 -0.56 -0.04 1.68 1.06 1x48A20 LYS 43 HE2 0.01 0.07 -0.19 -0.04 2.99 2.84 1x48A20 LYS 43 HE3 0.01 -0.04 -0.23 -0.04 2.99 2.69 1x48A20 ILE 44 H -0.06 0.61 0.23 -0.55 8.25 8.48 1x48A20 ILE 44 HA -0.22 0.24 1.07 -0.75 4.18 4.52 1x48A20 ILE 44 HB -0.68 0.05 0.17 -0.04 1.89 1.39 1x48A20 ILE 44 HG12 -0.87 -0.05 -0.05 -0.04 1.49 0.48 1x48A20 ILE 44 HG13 -2.06 0.05 -0.03 -0.04 1.21 -0.86 1x48A20 ILE 44 HG23 -0.27 0.01 -0.11 -0.04 0.93 0.52 1x48A20 ILE 44 HD13 -0.37 -0.02 -0.15 -0.04 0.88 0.30 1x48A20 GLY 45 H -0.07 0.42 0.24 -0.55 8.43 8.47 1x48A20 GLY 45 HA2 -0.02 0.01 0.33 -0.51 4.01 3.83 1x48A20 GLY 45 HA3 -0.01 0.10 0.47 -0.51 4.01 4.06 1x48A20 GLN 46 H -0.02 0.07 -0.23 -0.55 8.47 7.74 1x48A20 GLN 46 HA 0.00 -0.04 0.17 -0.75 4.36 3.74 1x48A20 GLN 46 HB2 0.00 -0.08 -0.32 -0.04 2.15 1.72 1x48A20 GLN 46 HB3 0.01 0.23 0.26 -0.04 2.02 2.48 1x48A20 GLN 46 HG2 0.01 -0.01 0.13 -0.04 2.40 2.49 1x48A20 GLN 46 HG3 0.00 -0.05 0.02 -0.04 2.39 2.32 1x48A20 GLN 46 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.86 1x48A20 GLN 46 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1x48A20 THR 47 H 0.03 -0.02 -0.63 -0.55 8.28 7.12 1x48A20 THR 47 HA 0.05 0.17 0.89 -0.75 4.39 4.74 1x48A20 THR 47 HB 0.29 0.13 0.06 -0.04 4.32 4.75 1x48A20 THR 47 HG23 0.05 0.02 -0.10 -0.04 1.22 1.14 1x48A20 MET 48 H 0.03 0.19 0.09 -0.55 8.47 8.23 1x48A20 MET 48 HA 0.06 0.01 0.50 -0.75 4.52 4.34 1x48A20 MET 48 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 1x48A20 MET 48 HB3 -0.02 0.05 0.11 -0.04 2.03 2.12 1x48A20 MET 48 HG2 0.00 0.04 -0.30 -0.04 2.63 2.33 1x48A20 MET 48 HG3 0.01 -0.05 -0.10 -0.04 2.56 2.38 1x48A20 MET 48 HE3 -0.01 -0.02 -0.11 -0.04 2.10 1.92 1x48A20 TYR 49 H 0.14 0.26 0.33 -0.55 8.29 8.47 1x48A20 TYR 49 HA -0.05 0.23 0.99 -0.75 4.56 4.97 1x48A20 TYR 49 HB2 -0.08 0.12 0.25 -0.04 3.06 3.31 1x48A20 TYR 49 HB3 -0.07 -0.08 0.11 -0.04 2.98 2.90 1x48A20 TYR 49 HD2 -0.08 0.06 -0.23 -0.04 7.15 6.86 1x48A20 TYR 49 HE2 -0.09 0.04 -0.05 -0.04 6.85 6.71 1x48A20 GLY 50 H 0.09 0.46 0.41 -0.55 8.43 8.84 1x48A20 GLY 50 HA2 0.02 0.11 0.63 -0.51 4.01 4.26 1x48A20 GLY 50 HA3 0.04 -0.06 0.40 -0.51 4.01 3.89 1x48A20 THR 51 H 0.02 0.21 0.23 -0.55 8.28 8.19 1x48A20 THR 51 HA 0.04 0.27 1.23 -0.75 4.39 5.18 1x48A20 THR 51 HB 0.02 -0.02 -0.08 -0.04 4.32 4.20 1x48A20 THR 51 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 1x48A20 GLY 52 H 0.06 0.56 0.31 -0.55 8.43 8.81 1x48A20 GLY 52 HA2 0.04 0.17 0.95 -0.51 4.01 4.66 1x48A20 GLY 52 HA3 0.06 0.12 0.43 -0.51 4.01 4.11 1x48A20 SER 53 H 0.04 0.23 0.15 -0.55 8.46 8.33 1x48A20 SER 53 HA 0.06 0.29 1.12 -0.75 4.49 5.20 1x48A20 SER 53 HB2 0.03 0.07 -0.06 -0.04 3.95 3.95 1x48A20 SER 53 HB3 0.03 -0.02 -0.12 -0.04 3.93 3.78 1x48A20 GLY 54 H 0.08 0.79 0.27 -0.55 8.43 9.03 1x48A20 GLY 54 HA2 0.04 0.16 0.70 -0.51 4.01 4.40 1x48A20 GLY 54 HA3 0.04 -0.05 0.26 -0.51 4.01 3.75 1x48A20 VAL 55 H 0.03 0.19 0.17 -0.55 8.24 8.09 1x48A20 VAL 55 HA 0.07 0.14 0.47 -0.75 4.13 4.06 1x48A20 VAL 55 HB 0.02 0.09 0.13 -0.04 2.12 2.32 1x48A20 VAL 55 HG13 0.03 0.02 0.08 -0.04 0.97 1.05 1x48A20 VAL 55 HG23 0.01 -0.03 0.03 -0.04 0.95 0.91 1x48A20 THR 56 H 0.01 -0.02 -0.52 -0.55 8.28 7.21 1x48A20 THR 56 HA -0.18 0.29 0.95 -0.75 4.39 4.69 1x48A20 THR 56 HB -0.05 -0.15 -0.01 -0.04 4.32 4.06 1x48A20 THR 56 HG23 -0.15 -0.00 0.05 -0.04 1.22 1.07 1x48A20 LYS 57 H -0.47 0.25 0.12 -0.55 8.42 7.78 1x48A20 LYS 57 HA 0.13 0.09 0.29 -0.75 4.32 4.07 1x48A20 LYS 57 HB2 -0.44 0.07 0.16 -0.04 1.87 1.62 1x48A20 LYS 57 HB3 -0.11 -0.01 0.07 -0.04 1.79 1.69 1x48A20 LYS 57 HG2 0.30 0.00 0.03 -0.04 1.46 1.74 1x48A20 LYS 57 HG3 0.18 0.07 0.02 -0.04 1.46 1.70 1x48A20 LYS 57 HD2 0.00 0.01 -0.13 -0.04 1.69 1.53 1x48A20 LYS 57 HD3 0.05 -0.11 -0.22 -0.04 1.68 1.37 1x48A20 LYS 57 HE2 0.11 0.04 -0.06 -0.04 2.99 3.04 1x48A20 LYS 57 HE3 0.10 0.03 -0.03 -0.04 2.99 3.05 1x48A20 GLN 58 H -0.09 0.13 -0.14 -0.55 8.47 7.82 1x48A20 GLN 58 HA -0.03 0.09 0.28 -0.75 4.36 3.94 1x48A20 GLN 58 HB2 -0.05 0.06 0.06 -0.04 2.15 2.17 1x48A20 GLN 58 HB3 -0.04 -0.06 0.00 -0.04 2.02 1.88 1x48A20 GLN 58 HG2 -0.02 0.00 -0.24 -0.04 2.40 2.09 1x48A20 GLN 58 HG3 -0.03 0.02 -0.04 -0.04 2.39 2.29 1x48A20 GLN 58 HE21 -0.02 -0.03 -0.07 -0.04 6.97 6.81 1x48A20 GLN 58 HE22 -0.03 0.04 -0.04 -0.04 7.69 7.63 1x48A20 GLU 59 H -0.02 0.05 -0.40 -0.55 8.60 7.68 1x48A20 GLU 59 HA 0.01 0.03 0.30 -0.75 4.29 3.88 1x48A20 GLU 59 HB2 0.00 -0.05 0.08 -0.04 2.09 2.08 1x48A20 GLU 59 HB3 0.02 0.11 0.05 -0.04 1.99 2.13 1x48A20 GLU 59 HG2 0.03 0.07 -0.16 -0.04 2.34 2.23 1x48A20 GLU 59 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 1x48A20 ALA 60 H 0.05 0.43 -0.29 -0.55 8.40 8.04 1x48A20 ALA 60 HA 0.06 -0.14 0.07 -0.75 4.34 3.58 1x48A20 ALA 60 HB3 0.09 0.06 -0.05 -0.04 1.41 1.47 1x48A20 LYS 61 H 0.05 0.56 -0.05 -0.55 8.42 8.42 1x48A20 LYS 61 HA 0.13 -0.01 0.27 -0.75 4.32 3.96 1x48A20 LYS 61 HB2 -0.01 -0.02 0.00 -0.04 1.87 1.80 1x48A20 LYS 61 HB3 -0.04 0.07 0.01 -0.04 1.79 1.79 1x48A20 LYS 61 HG2 -0.22 -0.02 -0.08 -0.04 1.46 1.10 1x48A20 LYS 61 HG3 -0.24 0.01 -0.04 -0.04 1.46 1.15 1x48A20 LYS 61 HD2 -0.19 -0.02 -0.05 -0.04 1.69 1.39 1x48A20 LYS 61 HD3 -0.08 -0.01 -0.06 -0.04 1.68 1.49 1x48A20 LYS 61 HE2 -0.39 -0.01 -0.05 -0.04 2.99 2.50 1x48A20 LYS 61 HE3 -1.39 0.01 -0.06 -0.04 2.99 1.50 1x48A20 GLN 62 H 0.03 0.45 -0.64 -0.55 8.47 7.77 1x48A20 GLN 62 HA 0.04 0.04 0.43 -0.75 4.36 4.11 1x48A20 GLN 62 HB2 0.03 0.21 0.23 -0.04 2.15 2.58 1x48A20 GLN 62 HB3 0.03 -0.11 0.04 -0.04 2.02 1.94 1x48A20 GLN 62 HG2 -0.00 0.09 -0.05 -0.04 2.40 2.39 1x48A20 GLN 62 HG3 0.00 -0.07 -0.09 -0.04 2.39 2.19 1x48A20 GLN 62 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1x48A20 GLN 62 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 1x48A20 LEU 63 H 0.05 0.48 0.16 -0.55 8.37 8.52 1x48A20 LEU 63 HA 0.05 -0.08 0.43 -0.75 4.35 4.00 1x48A20 LEU 63 HB2 0.05 -0.03 0.21 -0.04 1.64 1.83 1x48A20 LEU 63 HB3 0.04 0.01 0.12 -0.04 1.64 1.76 1x48A20 LEU 63 HG 0.04 0.07 0.19 -0.04 1.64 1.90 1x48A20 LEU 63 HD13 0.03 -0.05 -0.02 -0.04 0.93 0.85 1x48A20 LEU 63 HD23 0.03 -0.01 0.08 -0.04 0.89 0.95 1x48A20 ALA 64 H 0.08 0.69 -0.30 -0.55 8.40 8.32 1x48A20 ALA 64 HA 0.06 -0.11 -0.21 -0.75 4.34 3.33 1x48A20 ALA 64 HB3 0.15 0.06 -0.01 -0.04 1.41 1.57 1x48A20 ALA 65 H 0.11 0.63 -0.67 -0.55 8.40 7.93 1x48A20 ALA 65 HA 0.10 0.02 0.59 -0.75 4.34 4.30 1x48A20 ALA 65 HB3 0.13 0.02 0.09 -0.04 1.41 1.61 1x48A20 LYS 66 H 0.08 0.27 0.11 -0.55 8.42 8.33 1x48A20 LYS 66 HA 0.05 -0.12 0.29 -0.75 4.32 3.78 1x48A20 LYS 66 HB2 0.06 -0.09 0.19 -0.04 1.87 1.99 1x48A20 LYS 66 HB3 0.01 0.08 0.12 -0.04 1.79 1.97 1x48A20 LYS 66 HG2 -0.14 0.07 -0.06 -0.04 1.46 1.28 1x48A20 LYS 66 HG3 -0.17 -0.10 0.11 -0.04 1.46 1.26 1x48A20 LYS 66 HD2 0.08 -0.08 0.06 -0.04 1.69 1.72 1x48A20 LYS 66 HD3 0.01 0.03 0.05 -0.04 1.68 1.72 1x48A20 LYS 66 HE2 -0.06 -0.01 0.04 -0.04 2.99 2.92 1x48A20 LYS 66 HE3 0.04 0.01 0.04 -0.04 2.99 3.03 1x48A20 GLU 67 H 0.04 0.36 -0.48 -0.55 8.60 7.97 1x48A20 GLU 67 HA -0.01 0.08 0.58 -0.75 4.29 4.18 1x48A20 GLU 67 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 1x48A20 GLU 67 HB3 0.01 0.09 0.06 -0.04 1.99 2.10 1x48A20 GLU 67 HG2 0.00 0.01 0.07 -0.04 2.34 2.39 1x48A20 GLU 67 HG3 -0.01 0.02 0.04 -0.04 2.34 2.34 1x48A20 ALA 68 H 0.06 0.32 -0.02 -0.55 8.40 8.22 1x48A20 ALA 68 HA 0.14 0.02 0.13 -0.75 4.34 3.89 1x48A20 ALA 68 HB3 0.05 0.02 0.14 -0.04 1.41 1.57 1x48A20 TYR 69 H 0.16 0.69 -0.49 -0.55 8.29 8.10 1x48A20 TYR 69 HA -0.11 -0.03 0.30 -0.75 4.56 3.97 1x48A20 TYR 69 HB2 0.06 -0.05 -0.04 -0.04 3.06 2.99 1x48A20 TYR 69 HB3 -0.01 0.14 0.04 -0.04 2.98 3.11 1x48A20 TYR 69 HD2 0.05 0.00 -0.11 -0.04 7.15 7.05 1x48A20 TYR 69 HE2 0.31 0.02 -0.07 -0.04 6.85 7.07 1x48A20 GLN 70 H 0.06 0.34 -0.08 -0.55 8.47 8.24 1x48A20 GLN 70 HA -0.13 -0.02 0.36 -0.75 4.36 3.81 1x48A20 GLN 70 HB2 -0.04 0.09 0.19 -0.04 2.15 2.35 1x48A20 GLN 70 HB3 -0.06 -0.04 0.04 -0.04 2.02 1.93 1x48A20 GLN 70 HG2 -0.03 0.23 0.27 -0.04 2.40 2.83 1x48A20 GLN 70 HG3 -0.06 -0.06 0.10 -0.04 2.39 2.33 1x48A20 GLN 70 HE21 -0.04 0.01 0.03 -0.04 6.97 6.93 1x48A20 GLN 70 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.64 1x48A20 LYS 71 H -0.06 0.36 -0.17 -0.55 8.42 7.99 1x48A20 LYS 71 HA -0.13 -0.04 0.33 -0.75 4.32 3.73 1x48A20 LYS 71 HB2 -0.15 0.01 0.12 -0.04 1.87 1.82 1x48A20 LYS 71 HB3 -0.03 0.15 0.14 -0.04 1.79 2.00 1x48A20 LYS 71 HG2 -0.95 -0.01 0.04 -0.04 1.46 0.50 1x48A20 LYS 71 HG3 -0.39 0.11 -0.27 -0.04 1.46 0.87 1x48A20 LYS 71 HD2 -0.28 0.06 0.04 -0.04 1.69 1.46 1x48A20 LYS 71 HD3 -0.19 -0.10 0.09 -0.04 1.68 1.44 1x48A20 LYS 71 HE2 -0.16 -0.08 0.04 -0.04 2.99 2.75 1x48A20 LYS 71 HE3 -0.25 0.07 0.11 -0.04 2.99 2.87 1x48A20 LEU 72 H -0.10 0.41 -0.25 -0.55 8.37 7.87 1x48A20 LEU 72 HA -0.08 0.02 0.19 -0.75 4.35 3.73 1x48A20 LEU 72 HB2 -0.56 0.19 0.16 -0.04 1.64 1.39 1x48A20 LEU 72 HB3 -0.77 -0.05 -0.08 -0.04 1.64 0.70 1x48A20 LEU 72 HG 0.01 0.04 0.01 -0.04 1.64 1.66 1x48A20 LEU 72 HD13 -0.85 -0.04 -0.06 -0.04 0.93 -0.07 1x48A20 LEU 72 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1x48A20 LEU 73 H -0.34 0.44 -0.11 -0.55 8.37 7.82 1x48A20 LEU 73 HA -0.09 -0.04 0.34 -0.75 4.35 3.81 1x48A20 LEU 73 HB2 -0.16 0.06 0.11 -0.04 1.64 1.61 1x48A20 LEU 73 HB3 -0.10 -0.08 0.03 -0.04 1.64 1.46 1x48A20 LEU 73 HG -0.74 0.18 0.03 -0.04 1.64 1.07 1x48A20 LEU 73 HD13 -0.29 -0.05 -0.17 -0.04 0.93 0.38 1x48A20 LEU 73 HD23 -0.21 -0.03 -0.03 -0.04 0.89 0.58 1x48A20 LYS 74 H -0.11 0.62 -0.20 -0.55 8.42 8.17 1x48A20 LYS 74 HA -0.05 -0.03 0.48 -0.75 4.32 3.97 1x48A20 LYS 74 HB2 -0.09 0.06 0.13 -0.04 1.87 1.94 1x48A20 LYS 74 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.66 1x48A20 LYS 74 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.35 1x48A20 LYS 74 HG3 -0.06 -0.02 -0.07 -0.04 1.46 1.27 1x48A20 LYS 74 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 1x48A20 LYS 74 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 1x48A20 LYS 74 HE2 -0.04 0.06 -0.02 -0.04 2.99 2.95 1x48A20 LYS 74 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1x48A20 SER 75 H -0.09 0.48 0.09 -0.55 8.46 8.39 1x48A20 SER 75 HA -0.04 0.19 0.93 -0.75 4.49 4.82 1x48A20 SER 75 HB2 -0.06 -0.08 -0.04 -0.04 3.95 3.73 1x48A20 SER 75 HB3 -0.10 -0.06 0.17 -0.04 3.93 3.90 1x48A20 PRO 76 HA 0.02 -0.01 0.45 -0.51 4.44 4.39 1x48A20 PRO 76 HB2 0.08 -0.17 -0.14 -0.04 2.28 2.01 1x48A20 PRO 76 HB3 0.06 0.10 0.04 -0.04 2.02 2.18 1x48A20 PRO 76 HG2 0.03 -0.09 -0.04 -0.04 2.03 1.89 1x48A20 PRO 76 HG3 0.04 0.01 -0.02 -0.04 2.03 2.02 1x48A20 PRO 76 HD2 -0.01 0.03 0.13 -0.04 3.68 3.79 1x48A20 PRO 76 HD3 -0.02 0.36 -0.38 -0.04 3.65 3.58 1x48A20 PRO 77 HA 0.05 0.10 0.44 -0.51 4.44 4.51 1x48A20 PRO 77 HB2 0.07 0.05 -0.01 -0.04 2.28 2.35 1x48A20 PRO 77 HB3 0.12 0.02 0.10 -0.04 2.02 2.21 1x48A20 PRO 77 HG2 0.10 0.03 0.13 -0.04 2.03 2.24 1x48A20 PRO 77 HG3 0.10 -0.00 0.07 -0.04 2.03 2.15 1x48A20 PRO 77 HD2 0.10 0.08 0.17 -0.04 3.68 3.99 1x48A20 PRO 77 HD3 0.14 0.14 0.17 -0.04 3.65 4.07 1x48A20 LYS 78 H 0.08 0.14 -0.08 -0.55 8.42 8.01 1x48A20 LYS 78 HA 0.04 0.05 0.37 -0.75 4.32 4.02 1x48A20 LYS 78 HB2 0.03 0.22 0.03 -0.04 1.87 2.10 1x48A20 LYS 78 HB3 0.04 -0.04 -0.11 -0.04 1.79 1.64 1x48A20 LYS 78 HG2 0.03 -0.03 -0.39 -0.04 1.46 1.02 1x48A20 LYS 78 HG3 0.02 0.01 -0.01 -0.04 1.46 1.45 1x48A20 LYS 78 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1x48A20 LYS 78 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 1x48A20 LYS 78 HE2 0.02 0.08 0.02 -0.04 2.99 3.07 1x48A20 LYS 78 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.91 1x48A20 THR 79 H 0.03 0.20 0.06 -0.55 8.28 8.03 1x48A20 THR 79 HA 0.04 0.18 0.88 -0.75 4.39 4.74 1x48A20 THR 79 HB 0.06 0.07 -0.11 -0.04 4.32 4.30 1x48A20 THR 79 HG23 0.03 -0.00 -0.19 -0.04 1.22 1.01 1x48A20 ALA 80 H 0.01 0.04 0.11 -0.55 8.40 8.01 1x48A20 ALA 80 HA 0.01 0.25 0.87 -0.75 4.34 4.72 1x48A20 ALA 80 HB3 0.00 0.03 0.01 -0.04 1.41 1.40 1x48A20 GLY 81 H -0.01 0.02 0.11 -0.55 8.43 8.00 1x48A20 GLY 81 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 1x48A20 GLY 81 HA3 -0.02 0.01 0.36 -0.51 4.01 3.85 1x48A20 THR 82 H -0.00 0.11 -0.10 -0.55 8.28 7.74 1x48A20 THR 82 HA 0.00 0.16 0.47 -0.75 4.39 4.27 1x48A20 THR 82 HB 0.00 0.16 -0.17 -0.04 4.32 4.26 1x48A20 THR 82 HG23 0.00 -0.03 0.00 -0.04 1.22 1.15 1x48A20 SER 83 H 0.01 0.23 -0.07 -0.55 8.46 8.08 1x48A20 SER 83 HA 0.02 0.10 0.49 -0.75 4.49 4.35 1x48A20 SER 83 HB2 0.01 -0.01 0.04 -0.04 3.95 3.96 1x48A20 SER 83 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 1x48A20 GLY 84 H 0.01 0.26 -0.93 -0.55 8.43 7.23 1x48A20 GLY 84 HA2 0.01 0.01 0.30 -0.51 4.01 3.83 1x48A20 GLY 84 HA3 0.02 0.10 0.28 -0.51 4.01 3.89 1x48A20 PRO 85 HA 0.01 0.06 0.39 -0.51 4.44 4.38 1x48A20 PRO 85 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 1x48A20 PRO 85 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1x48A20 PRO 85 HG2 0.01 0.03 0.13 -0.04 2.03 2.16 1x48A20 PRO 85 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1x48A20 PRO 85 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 1x48A20 PRO 85 HD3 0.01 0.08 0.10 -0.04 3.65 3.79 1x48A20 SER 86 H 0.01 0.24 0.24 -0.55 8.46 8.40 1x48A20 SER 86 HA 0.00 0.16 0.92 -0.75 4.49 4.82 1x48A20 SER 86 HB2 0.00 -0.11 0.08 -0.04 3.95 3.88 1x48A20 SER 86 HB3 0.00 0.17 -0.05 -0.04 3.93 4.01 1x48A20 SER 87 H 0.00 0.14 0.13 -0.55 8.46 8.19 1x48A20 SER 87 HA 0.00 0.07 0.36 -0.75 4.49 4.17 1x48A20 SER 87 HB2 0.00 0.03 0.05 -0.04 3.95 4.00 1x48A20 SER 87 HB3 0.00 -0.00 0.14 -0.04 3.93 4.02 1x48A20 GLY 88 H 0.00 -0.02 -0.24 -0.55 8.43 7.63 1x48A20 GLY 88 HA2 0.00 0.08 0.07 -0.51 4.01 3.65 1x48A20 GLY 88 HA3 0.00 0.28 0.74 -0.51 4.01 4.52