============================================================================= 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 2.063 -3.308 -9.391 -99.200 -91.000 PHE 15 1.000 5.043 -8.970 0.867 -99.200 -91.000 TYR 25 0.840 -3.810 1.397 3.672 -99.200 -91.000 PHE 38 1.000 -10.851 13.144 0.044 -99.200 -91.000 TYR 49 0.840 7.156 -0.726 4.602 -99.200 -91.000 TYR 69 0.840 4.172 -6.213 -4.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x48A5 GLY 1 HA2 -0.01 -0.05 0.13 -0.51 4.01 3.57 1x48A5 GLY 1 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62 1x48A5 SER 2 H -0.01 0.20 0.13 -0.55 8.46 8.24 1x48A5 SER 2 HA -0.01 0.13 0.45 -0.75 4.49 4.30 1x48A5 SER 2 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.92 1x48A5 SER 2 HB3 -0.01 0.19 -0.28 -0.04 3.93 3.79 1x48A5 SER 3 H -0.01 0.20 0.06 -0.55 8.46 8.16 1x48A5 SER 3 HA -0.01 0.14 0.64 -0.75 4.49 4.51 1x48A5 SER 3 HB2 -0.01 0.01 0.17 -0.04 3.95 4.09 1x48A5 SER 3 HB3 -0.01 0.00 0.10 -0.04 3.93 3.99 1x48A5 GLY 4 H -0.02 0.29 -0.73 -0.55 8.43 7.43 1x48A5 GLY 4 HA2 -0.02 -0.07 0.34 -0.51 4.01 3.75 1x48A5 GLY 4 HA3 -0.02 0.20 0.74 -0.51 4.01 4.42 1x48A5 SER 5 H -0.04 0.08 0.11 -0.55 8.46 8.06 1x48A5 SER 5 HA -0.05 0.11 0.38 -0.75 4.49 4.18 1x48A5 SER 5 HB2 -0.06 0.05 0.10 -0.04 3.95 4.01 1x48A5 SER 5 HB3 -0.11 -0.05 0.03 -0.04 3.93 3.76 1x48A5 SER 6 H -0.09 0.18 0.06 -0.55 8.46 8.06 1x48A5 SER 6 HA -0.07 0.22 0.85 -0.75 4.49 4.74 1x48A5 SER 6 HB2 -0.05 -0.01 0.11 -0.04 3.95 3.97 1x48A5 SER 6 HB3 -0.05 0.08 0.01 -0.04 3.93 3.93 1x48A5 GLY 7 H -0.18 0.20 -0.35 -0.55 8.43 7.56 1x48A5 GLY 7 HA2 -0.45 0.08 0.30 -0.51 4.01 3.43 1x48A5 GLY 7 HA3 -0.15 0.04 0.36 -0.51 4.01 3.75 1x48A5 TYR 8 H -0.11 0.14 0.18 -0.55 8.29 7.95 1x48A5 TYR 8 HA -0.26 0.19 0.73 -0.75 4.56 4.46 1x48A5 TYR 8 HB2 0.01 -0.00 0.00 -0.04 3.06 3.03 1x48A5 TYR 8 HB3 -0.11 0.08 0.05 -0.04 2.98 2.95 1x48A5 TYR 8 HD2 0.08 -0.01 0.05 -0.04 7.15 7.23 1x48A5 TYR 8 HE2 0.07 0.04 0.00 -0.04 6.85 6.93 1x48A5 ILE 9 H 0.12 0.04 0.07 -0.55 8.25 7.93 1x48A5 ILE 9 HA 0.09 0.07 0.36 -0.75 4.18 3.95 1x48A5 ILE 9 HB 0.02 0.05 -0.00 -0.04 1.89 1.92 1x48A5 ILE 9 HG12 0.07 -0.10 0.10 -0.04 1.49 1.51 1x48A5 ILE 9 HG13 0.04 0.05 -0.01 -0.04 1.21 1.25 1x48A5 ILE 9 HG23 0.04 0.02 0.06 -0.04 0.93 1.01 1x48A5 ILE 9 HD13 0.10 -0.04 -0.18 -0.04 0.88 0.72 1x48A5 GLY 10 H -0.02 0.11 -0.65 -0.55 8.43 7.32 1x48A5 GLY 10 HA2 0.02 0.13 0.72 -0.51 4.01 4.37 1x48A5 GLY 10 HA3 -0.01 0.09 0.20 -0.51 4.01 3.78 1x48A5 LEU 11 H -0.10 0.07 -0.12 -0.55 8.37 7.68 1x48A5 LEU 11 HA -0.09 0.03 0.33 -0.75 4.35 3.87 1x48A5 LEU 11 HB2 -0.44 0.07 0.25 -0.04 1.64 1.48 1x48A5 LEU 11 HB3 -1.00 0.03 -0.02 -0.04 1.64 0.61 1x48A5 LEU 11 HG -0.30 0.20 0.14 -0.04 1.64 1.64 1x48A5 LEU 11 HD13 -0.71 -0.01 -0.07 -0.04 0.93 0.10 1x48A5 LEU 11 HD23 -0.16 0.00 0.02 -0.04 0.89 0.71 1x48A5 VAL 12 H 0.03 0.29 -0.49 -0.55 8.24 7.52 1x48A5 VAL 12 HA 0.21 0.08 0.41 -0.75 4.13 4.08 1x48A5 VAL 12 HB 0.12 0.04 0.05 -0.04 2.12 2.29 1x48A5 VAL 12 HG13 0.06 0.01 -0.22 -0.04 0.97 0.78 1x48A5 VAL 12 HG23 0.15 0.01 -0.09 -0.04 0.95 0.98 1x48A5 ASN 13 H 0.11 0.18 -0.02 -0.55 8.53 8.25 1x48A5 ASN 13 HA 0.12 -0.02 0.33 -0.75 4.76 4.43 1x48A5 ASN 13 HB2 0.05 0.10 0.20 -0.04 2.88 3.20 1x48A5 ASN 13 HB3 0.04 -0.01 -0.01 -0.04 2.79 2.78 1x48A5 ASN 13 HD21 0.08 0.14 0.27 -0.04 7.03 7.47 1x48A5 ASN 13 HD22 0.05 -0.00 0.07 -0.04 7.74 7.82 1x48A5 SER 14 H 0.08 0.40 -0.66 -0.55 8.46 7.73 1x48A5 SER 14 HA 0.04 0.06 0.65 -0.75 4.49 4.49 1x48A5 SER 14 HB2 0.05 0.09 0.02 -0.04 3.95 4.06 1x48A5 SER 14 HB3 0.02 -0.01 -0.04 -0.04 3.93 3.86 1x48A5 PHE 15 H 0.23 0.52 0.16 -0.55 8.34 8.70 1x48A5 PHE 15 HA 0.07 -0.01 0.36 -0.75 4.62 4.28 1x48A5 PHE 15 HB2 0.15 0.19 0.18 -0.04 3.15 3.62 1x48A5 PHE 15 HB3 0.11 -0.05 0.07 -0.04 3.06 3.15 1x48A5 PHE 15 HD2 0.21 -0.01 -0.12 -0.04 7.28 7.31 1x48A5 PHE 15 HE2 0.10 0.01 -0.03 -0.04 7.38 7.42 1x48A5 PHE 15 HZ 0.04 0.05 -0.06 -0.04 7.32 7.31 1x48A5 ALA 16 H 0.19 0.59 -0.39 -0.55 8.40 8.24 1x48A5 ALA 16 HA 0.14 0.05 0.28 -0.75 4.34 4.06 1x48A5 ALA 16 HB3 0.06 0.05 -0.14 -0.04 1.41 1.35 1x48A5 GLN 17 H 0.05 0.26 -0.03 -0.55 8.47 8.20 1x48A5 GLN 17 HA 0.02 0.05 0.37 -0.75 4.36 4.04 1x48A5 GLN 17 HB2 0.03 0.07 0.22 -0.04 2.15 2.42 1x48A5 GLN 17 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1x48A5 GLN 17 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 1x48A5 GLN 17 HG3 0.00 0.01 0.02 -0.04 2.39 2.39 1x48A5 GLN 17 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 1x48A5 GLN 17 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1x48A5 LYS 18 H -0.01 0.58 -0.25 -0.55 8.42 8.19 1x48A5 LYS 18 HA -0.04 -0.02 0.39 -0.75 4.32 3.91 1x48A5 LYS 18 HB2 -0.13 0.14 0.06 -0.04 1.87 1.90 1x48A5 LYS 18 HB3 -0.15 -0.02 -0.04 -0.04 1.79 1.54 1x48A5 LYS 18 HG2 -0.08 -0.05 -0.04 -0.04 1.46 1.25 1x48A5 LYS 18 HG3 -0.05 -0.03 0.03 -0.04 1.46 1.37 1x48A5 LYS 18 HD2 -0.02 -0.11 0.02 -0.04 1.69 1.54 1x48A5 LYS 18 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 1x48A5 LYS 18 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1x48A5 LYS 18 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1x48A5 LYS 19 H -0.03 0.43 -0.30 -0.55 8.42 7.97 1x48A5 LYS 19 HA -0.04 0.08 0.71 -0.75 4.32 4.32 1x48A5 LYS 19 HB2 0.07 0.21 0.22 -0.04 1.87 2.33 1x48A5 LYS 19 HB3 0.07 -0.09 0.17 -0.04 1.79 1.90 1x48A5 LYS 19 HG2 0.10 -0.06 0.02 -0.04 1.46 1.48 1x48A5 LYS 19 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.35 1x48A5 LYS 19 HD2 -0.35 -0.10 -0.14 -0.04 1.69 1.05 1x48A5 LYS 19 HD3 -0.86 0.05 0.07 -0.04 1.68 0.90 1x48A5 LYS 19 HE2 -0.57 -0.02 -0.03 -0.04 2.99 2.34 1x48A5 LYS 19 HE3 -0.27 -0.00 -0.06 -0.04 2.99 2.62 1x48A5 LYS 20 H -0.00 0.44 -0.60 -0.55 8.42 7.70 1x48A5 LYS 20 HA 0.01 0.01 0.33 -0.75 4.32 3.92 1x48A5 LYS 20 HB2 0.01 -0.10 0.21 -0.04 1.87 1.94 1x48A5 LYS 20 HB3 0.00 -0.00 0.02 -0.04 1.79 1.77 1x48A5 LYS 20 HG2 0.00 -0.06 -0.66 -0.04 1.46 0.70 1x48A5 LYS 20 HG3 0.01 0.10 0.05 -0.04 1.46 1.58 1x48A5 LYS 20 HD2 0.01 -0.07 0.08 -0.04 1.69 1.66 1x48A5 LYS 20 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.58 1x48A5 LYS 20 HE2 0.01 0.05 0.06 -0.04 2.99 3.07 1x48A5 LYS 20 HE3 0.01 0.10 0.12 -0.04 2.99 3.17 1x48A5 LEU 21 H 0.03 0.43 -0.46 -0.55 8.37 7.82 1x48A5 LEU 21 HA 0.01 0.20 0.77 -0.75 4.35 4.58 1x48A5 LEU 21 HB2 0.05 -0.04 -0.04 -0.04 1.64 1.57 1x48A5 LEU 21 HB3 -0.01 -0.14 -0.02 -0.04 1.64 1.44 1x48A5 LEU 21 HG 0.05 0.35 -0.11 -0.04 1.64 1.90 1x48A5 LEU 21 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 1x48A5 LEU 21 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 1x48A5 SER 22 H -0.02 0.18 0.09 -0.55 8.46 8.16 1x48A5 SER 22 HA 0.00 0.19 0.95 -0.75 4.49 4.88 1x48A5 SER 22 HB2 -0.02 -0.03 0.12 -0.04 3.95 3.99 1x48A5 SER 22 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.83 1x48A5 VAL 23 H 0.01 0.21 0.13 -0.55 8.24 8.03 1x48A5 VAL 23 HA -0.13 0.23 0.97 -0.75 4.13 4.45 1x48A5 VAL 23 HB 0.01 -0.01 -0.05 -0.04 2.12 2.02 1x48A5 VAL 23 HG13 0.18 -0.01 -0.08 -0.04 0.97 1.02 1x48A5 VAL 23 HG23 -0.18 -0.00 -0.08 -0.04 0.95 0.65 1x48A5 ASN 24 H -0.20 0.63 0.39 -0.55 8.53 8.80 1x48A5 ASN 24 HA 0.04 0.17 0.96 -0.75 4.76 5.17 1x48A5 ASN 24 HB2 -0.04 -0.01 -0.09 -0.04 2.88 2.69 1x48A5 ASN 24 HB3 -0.06 -0.07 0.07 -0.04 2.79 2.68 1x48A5 ASN 24 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.87 1x48A5 ASN 24 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 1x48A5 TYR 25 H 0.16 0.20 0.12 -0.55 8.29 8.23 1x48A5 TYR 25 HA 0.01 0.39 1.08 -0.75 4.56 5.29 1x48A5 TYR 25 HB2 0.01 -0.00 0.16 -0.04 3.06 3.18 1x48A5 TYR 25 HB3 0.02 -0.03 -0.00 -0.04 2.98 2.93 1x48A5 TYR 25 HD2 0.01 -0.04 -0.16 -0.04 7.15 6.92 1x48A5 TYR 25 HE2 0.01 0.05 -0.09 -0.04 6.85 6.79 1x48A5 GLU 26 H 0.03 0.65 0.28 -0.55 8.60 9.02 1x48A5 GLU 26 HA 0.06 0.13 0.80 -0.75 4.29 4.52 1x48A5 GLU 26 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 1x48A5 GLU 26 HB3 0.02 0.02 -0.07 -0.04 1.99 1.92 1x48A5 GLU 26 HG2 0.01 -0.05 -0.10 -0.04 2.34 2.17 1x48A5 GLU 26 HG3 0.01 0.02 -0.04 -0.04 2.34 2.28 1x48A5 GLN 27 H 0.05 0.19 0.16 -0.55 8.47 8.33 1x48A5 GLN 27 HA 0.06 0.37 1.17 -0.75 4.36 5.21 1x48A5 GLN 27 HB2 0.09 -0.06 -0.01 -0.04 2.15 2.13 1x48A5 GLN 27 HB3 0.05 -0.03 0.23 -0.04 2.02 2.23 1x48A5 GLN 27 HG2 0.11 0.19 0.05 -0.04 2.40 2.71 1x48A5 GLN 27 HG3 0.14 -0.12 -0.00 -0.04 2.39 2.37 1x48A5 GLN 27 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1x48A5 GLN 27 HE22 -0.11 0.00 -0.13 -0.04 7.69 7.42 1x48A5 CYS 28 H 0.02 0.24 0.08 -0.55 8.50 8.29 1x48A5 CYS 28 HA -0.02 0.20 0.92 -0.75 4.58 4.93 1x48A5 CYS 28 HB2 0.00 -0.02 -0.08 -0.04 2.97 2.84 1x48A5 CYS 28 HB3 -0.01 0.03 0.07 -0.04 2.97 3.03 1x48A5 GLU 29 H -0.03 0.15 0.14 -0.55 8.60 8.32 1x48A5 GLU 29 HA -0.04 0.23 0.97 -0.75 4.29 4.70 1x48A5 GLU 29 HB2 -0.05 0.18 0.05 -0.04 2.09 2.23 1x48A5 GLU 29 HB3 -0.08 -0.05 -0.05 -0.04 1.99 1.78 1x48A5 GLU 29 HG2 -0.03 -0.14 0.10 -0.04 2.34 2.23 1x48A5 GLU 29 HG3 -0.03 0.14 -0.18 -0.04 2.34 2.23 1x48A5 PRO 30 HA -0.01 -0.04 0.40 -0.51 4.44 4.28 1x48A5 PRO 30 HB2 -0.00 -0.01 -0.08 -0.04 2.28 2.14 1x48A5 PRO 30 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.98 1x48A5 PRO 30 HG2 -0.01 0.29 0.05 -0.04 2.03 2.32 1x48A5 PRO 30 HG3 -0.00 -0.03 0.02 -0.04 2.03 1.98 1x48A5 PRO 30 HD2 -0.03 0.15 0.24 -0.04 3.68 4.00 1x48A5 PRO 30 HD3 -0.02 0.10 0.14 -0.04 3.65 3.84 1x48A5 ASN 31 H -0.01 0.06 0.12 -0.55 8.53 8.16 1x48A5 ASN 31 HA -0.01 0.05 0.29 -0.75 4.76 4.34 1x48A5 ASN 31 HB2 -0.00 -0.10 0.10 -0.04 2.88 2.84 1x48A5 ASN 31 HB3 -0.01 0.01 0.05 -0.04 2.79 2.80 1x48A5 ASN 31 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 1x48A5 ASN 31 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 1x48A5 SER 32 H -0.01 -0.03 -0.19 -0.55 8.46 7.69 1x48A5 SER 32 HA -0.00 -0.11 0.33 -0.75 4.49 3.95 1x48A5 SER 32 HB2 -0.00 -0.05 -0.02 -0.04 3.95 3.84 1x48A5 SER 32 HB3 -0.00 0.21 -0.09 -0.04 3.93 4.00 1x48A5 GLU 33 H -0.01 -0.03 0.21 -0.55 8.60 8.23 1x48A5 GLU 33 HA -0.01 0.10 0.39 -0.75 4.29 4.02 1x48A5 GLU 33 HB2 -0.01 -0.13 0.20 -0.04 2.09 2.11 1x48A5 GLU 33 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 1x48A5 GLU 33 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.31 1x48A5 GLU 33 HG3 -0.01 0.06 0.10 -0.04 2.34 2.45 1x48A5 LEU 34 H -0.00 -0.00 -0.03 -0.55 8.37 7.78 1x48A5 LEU 34 HA -0.01 0.20 0.61 -0.75 4.35 4.40 1x48A5 LEU 34 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.59 1x48A5 LEU 34 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 1x48A5 LEU 34 HG -0.00 -0.01 -0.05 -0.04 1.64 1.54 1x48A5 LEU 34 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.86 1x48A5 LEU 34 HD23 -0.01 0.08 -0.41 -0.04 0.89 0.51 1x48A5 PRO 35 HA 0.00 0.02 0.33 -0.51 4.44 4.29 1x48A5 PRO 35 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 1x48A5 PRO 35 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 1x48A5 PRO 35 HG2 0.01 0.03 -0.05 -0.04 2.03 1.98 1x48A5 PRO 35 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 1x48A5 PRO 35 HD2 0.00 0.13 0.24 -0.04 3.68 4.01 1x48A5 PRO 35 HD3 0.00 0.05 0.17 -0.04 3.65 3.83 1x48A5 GLN 36 H 0.01 0.09 0.11 -0.55 8.47 8.13 1x48A5 GLN 36 HA -0.02 0.34 1.05 -0.75 4.36 4.97 1x48A5 GLN 36 HB2 -0.01 -0.10 0.20 -0.04 2.15 2.20 1x48A5 GLN 36 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.01 1x48A5 GLN 36 HG2 -0.04 0.09 0.06 -0.04 2.40 2.47 1x48A5 GLN 36 HG3 -0.02 0.09 -0.15 -0.04 2.39 2.28 1x48A5 GLN 36 HE21 -0.03 0.08 -0.00 -0.04 6.97 6.97 1x48A5 GLN 36 HE22 -0.02 -0.06 -0.01 -0.04 7.69 7.56 1x48A5 ARG 37 H -0.01 0.30 0.10 -0.55 8.46 8.29 1x48A5 ARG 37 HA 0.10 0.17 0.98 -0.75 4.34 4.84 1x48A5 ARG 37 HB2 0.09 0.04 0.11 -0.04 1.90 2.10 1x48A5 ARG 37 HB3 0.04 -0.08 -0.14 -0.04 1.80 1.58 1x48A5 ARG 37 HG2 0.05 0.09 -0.45 -0.04 1.67 1.32 1x48A5 ARG 37 HG3 0.04 -0.09 -0.11 -0.04 1.67 1.47 1x48A5 ARG 37 HD2 0.01 -0.03 -0.13 -0.04 3.22 3.03 1x48A5 ARG 37 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1x48A5 PHE 38 H 0.31 0.19 0.23 -0.55 8.34 8.52 1x48A5 PHE 38 HA 0.01 0.16 0.64 -0.75 4.62 4.68 1x48A5 PHE 38 HB2 0.01 -0.11 -0.46 -0.04 3.15 2.55 1x48A5 PHE 38 HB3 0.01 -0.05 -0.30 -0.04 3.06 2.68 1x48A5 PHE 38 HD2 0.01 0.07 -0.04 -0.04 7.28 7.28 1x48A5 PHE 38 HE2 0.00 0.04 0.01 -0.04 7.38 7.39 1x48A5 PHE 38 HZ 0.00 0.02 0.00 -0.04 7.32 7.31 1x48A5 ILE 39 H 0.04 0.28 0.20 -0.55 8.25 8.22 1x48A5 ILE 39 HA 0.08 0.06 1.07 -0.75 4.18 4.63 1x48A5 ILE 39 HB 0.01 0.30 0.17 -0.04 1.89 2.32 1x48A5 ILE 39 HG12 0.02 0.01 -0.49 -0.04 1.49 0.99 1x48A5 ILE 39 HG13 0.01 -0.00 -0.07 -0.04 1.21 1.10 1x48A5 ILE 39 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1x48A5 ILE 39 HD13 0.04 -0.01 0.00 -0.04 0.88 0.86 1x48A5 CYS 40 H 0.08 0.68 0.29 -0.55 8.50 9.00 1x48A5 CYS 40 HA 0.10 0.32 1.04 -0.75 4.58 5.28 1x48A5 CYS 40 HB2 0.11 -0.17 -0.30 -0.04 2.97 2.57 1x48A5 CYS 40 HB3 0.18 0.03 -0.17 -0.04 2.97 2.96 1x48A5 LYS 41 H 0.08 0.46 0.24 -0.55 8.42 8.66 1x48A5 LYS 41 HA 0.02 0.09 1.11 -0.75 4.32 4.79 1x48A5 LYS 41 HB2 0.02 0.05 0.13 -0.04 1.87 2.03 1x48A5 LYS 41 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.70 1x48A5 LYS 41 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 1x48A5 LYS 41 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 1x48A5 LYS 41 HD2 0.02 0.02 -0.24 -0.04 1.69 1.46 1x48A5 LYS 41 HD3 0.04 -0.12 -0.76 -0.04 1.68 0.80 1x48A5 LYS 41 HE2 0.02 -0.04 -0.21 -0.04 2.99 2.71 1x48A5 LYS 41 HE3 0.02 -0.02 -0.18 -0.04 2.99 2.77 1x48A5 CYS 42 H -0.03 0.62 0.38 -0.55 8.50 8.91 1x48A5 CYS 42 HA -0.50 0.37 1.07 -0.75 4.58 4.77 1x48A5 CYS 42 HB2 -0.23 -0.08 -0.04 -0.04 2.97 2.58 1x48A5 CYS 42 HB3 -0.10 0.06 0.25 -0.04 2.97 3.15 1x48A5 LYS 43 H -0.22 0.68 0.41 -0.55 8.42 8.74 1x48A5 LYS 43 HA -0.05 0.18 1.08 -0.75 4.32 4.78 1x48A5 LYS 43 HB2 -0.07 -0.01 0.03 -0.04 1.87 1.78 1x48A5 LYS 43 HB3 -0.05 -0.12 -0.17 -0.04 1.79 1.41 1x48A5 LYS 43 HG2 0.02 0.04 -0.67 -0.04 1.46 0.80 1x48A5 LYS 43 HG3 -0.01 -0.05 -0.32 -0.04 1.46 1.04 1x48A5 LYS 43 HD2 -0.01 -0.03 -0.20 -0.04 1.69 1.41 1x48A5 LYS 43 HD3 0.00 0.03 -0.23 -0.04 1.68 1.44 1x48A5 LYS 43 HE2 -0.01 -0.02 -0.19 -0.04 2.99 2.73 1x48A5 LYS 43 HE3 -0.02 -0.02 -0.10 -0.04 2.99 2.80 1x48A5 ILE 44 H -0.23 0.65 0.23 -0.55 8.25 8.35 1x48A5 ILE 44 HA -0.25 0.28 1.13 -0.75 4.18 4.59 1x48A5 ILE 44 HB -1.23 0.07 0.15 -0.04 1.89 0.83 1x48A5 ILE 44 HG12 -0.81 -0.09 -0.17 -0.04 1.49 0.37 1x48A5 ILE 44 HG13 -1.53 0.06 -0.08 -0.04 1.21 -0.38 1x48A5 ILE 44 HG23 -0.26 0.02 -0.11 -0.04 0.93 0.54 1x48A5 ILE 44 HD13 -0.27 -0.01 -0.19 -0.04 0.88 0.37 1x48A5 GLY 45 H -0.09 0.37 0.18 -0.55 8.43 8.34 1x48A5 GLY 45 HA2 -0.03 0.02 0.34 -0.51 4.01 3.83 1x48A5 GLY 45 HA3 -0.02 0.14 0.49 -0.51 4.01 4.11 1x48A5 GLN 46 H -0.03 0.07 -0.13 -0.55 8.47 7.83 1x48A5 GLN 46 HA -0.00 -0.03 0.18 -0.75 4.36 3.75 1x48A5 GLN 46 HB2 0.01 0.30 -0.05 -0.04 2.15 2.37 1x48A5 GLN 46 HB3 0.01 -0.02 0.17 -0.04 2.02 2.13 1x48A5 GLN 46 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.32 1x48A5 GLN 46 HG3 -0.00 -0.10 -0.19 -0.04 2.39 2.06 1x48A5 GLN 46 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.83 1x48A5 GLN 46 HE22 0.00 0.01 -0.05 -0.04 7.69 7.62 1x48A5 THR 47 H 0.00 -0.02 -0.79 -0.55 8.28 6.93 1x48A5 THR 47 HA 0.07 0.16 0.88 -0.75 4.39 4.74 1x48A5 THR 47 HB 0.24 0.26 0.04 -0.04 4.32 4.81 1x48A5 THR 47 HG23 0.19 -0.00 -0.17 -0.04 1.22 1.20 1x48A5 MET 48 H 0.06 0.19 0.07 -0.55 8.47 8.24 1x48A5 MET 48 HA 0.07 -0.03 0.45 -0.75 4.52 4.26 1x48A5 MET 48 HB2 0.02 -0.01 0.05 -0.04 2.15 2.17 1x48A5 MET 48 HB3 0.01 0.05 0.09 -0.04 2.03 2.14 1x48A5 MET 48 HG2 0.01 0.05 -0.31 -0.04 2.63 2.34 1x48A5 MET 48 HG3 0.02 -0.04 -0.12 -0.04 2.56 2.38 1x48A5 MET 48 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.95 1x48A5 TYR 49 H 0.16 0.20 0.31 -0.55 8.29 8.41 1x48A5 TYR 49 HA -0.05 0.24 0.96 -0.75 4.56 4.96 1x48A5 TYR 49 HB2 -0.07 0.11 0.28 -0.04 3.06 3.34 1x48A5 TYR 49 HB3 -0.06 -0.08 0.09 -0.04 2.98 2.89 1x48A5 TYR 49 HD2 -0.06 -0.02 -0.39 -0.04 7.15 6.64 1x48A5 TYR 49 HE2 -0.05 0.03 -0.10 -0.04 6.85 6.68 1x48A5 GLY 50 H 0.08 0.50 0.39 -0.55 8.43 8.85 1x48A5 GLY 50 HA2 0.02 0.15 0.82 -0.51 4.01 4.49 1x48A5 GLY 50 HA3 0.04 0.03 0.39 -0.51 4.01 3.97 1x48A5 THR 51 H 0.02 0.22 0.13 -0.55 8.28 8.09 1x48A5 THR 51 HA 0.03 0.10 1.19 -0.75 4.39 4.95 1x48A5 THR 51 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 1x48A5 THR 51 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 1x48A5 GLY 52 H 0.06 0.37 0.23 -0.55 8.43 8.54 1x48A5 GLY 52 HA2 0.04 0.13 0.81 -0.51 4.01 4.49 1x48A5 GLY 52 HA3 0.07 -0.03 0.37 -0.51 4.01 3.91 1x48A5 SER 53 H 0.04 0.22 0.23 -0.55 8.46 8.41 1x48A5 SER 53 HA 0.06 0.15 0.98 -0.75 4.49 4.93 1x48A5 SER 53 HB2 0.04 0.06 0.04 -0.04 3.95 4.05 1x48A5 SER 53 HB3 0.03 0.06 -0.15 -0.04 3.93 3.83 1x48A5 GLY 54 H 0.08 0.84 0.33 -0.55 8.43 9.14 1x48A5 GLY 54 HA2 0.04 0.12 0.43 -0.51 4.01 4.10 1x48A5 GLY 54 HA3 0.05 -0.09 0.38 -0.51 4.01 3.83 1x48A5 VAL 55 H 0.04 0.13 0.21 -0.55 8.24 8.06 1x48A5 VAL 55 HA 0.13 0.15 0.86 -0.75 4.13 4.51 1x48A5 VAL 55 HB 0.05 0.07 0.13 -0.04 2.12 2.33 1x48A5 VAL 55 HG13 0.04 0.01 0.00 -0.04 0.97 0.99 1x48A5 VAL 55 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 1x48A5 THR 56 H -0.02 0.01 0.06 -0.55 8.28 7.79 1x48A5 THR 56 HA -0.46 0.29 0.95 -0.75 4.39 4.41 1x48A5 THR 56 HB -0.11 -0.16 0.03 -0.04 4.32 4.04 1x48A5 THR 56 HG23 -0.21 0.02 0.04 -0.04 1.22 1.03 1x48A5 LYS 57 H -0.81 0.27 0.08 -0.55 8.42 7.41 1x48A5 LYS 57 HA 0.00 0.07 0.21 -0.75 4.32 3.85 1x48A5 LYS 57 HB2 -0.23 -0.04 0.12 -0.04 1.87 1.69 1x48A5 LYS 57 HB3 -0.06 0.07 -0.06 -0.04 1.79 1.70 1x48A5 LYS 57 HG2 0.24 0.04 0.00 -0.04 1.46 1.69 1x48A5 LYS 57 HG3 -0.49 0.01 0.06 -0.04 1.46 1.00 1x48A5 LYS 57 HD2 0.19 0.06 0.01 -0.04 1.69 1.91 1x48A5 LYS 57 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.60 1x48A5 LYS 57 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 1x48A5 LYS 57 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1x48A5 GLN 58 H -0.13 0.10 -0.24 -0.55 8.47 7.66 1x48A5 GLN 58 HA -0.05 0.09 0.23 -0.75 4.36 3.88 1x48A5 GLN 58 HB2 -0.07 0.04 0.05 -0.04 2.15 2.13 1x48A5 GLN 58 HB3 -0.06 -0.10 0.03 -0.04 2.02 1.85 1x48A5 GLN 58 HG2 -0.03 0.00 -0.24 -0.04 2.40 2.10 1x48A5 GLN 58 HG3 -0.04 0.04 -0.05 -0.04 2.39 2.29 1x48A5 GLN 58 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 1x48A5 GLN 58 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.62 1x48A5 GLU 59 H -0.04 0.05 -0.20 -0.55 8.60 7.86 1x48A5 GLU 59 HA 0.00 0.02 0.34 -0.75 4.29 3.90 1x48A5 GLU 59 HB2 -0.01 -0.04 0.17 -0.04 2.09 2.16 1x48A5 GLU 59 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 1x48A5 GLU 59 HG2 0.02 0.16 -0.07 -0.04 2.34 2.41 1x48A5 GLU 59 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 1x48A5 ALA 60 H 0.03 0.35 -0.31 -0.55 8.40 7.92 1x48A5 ALA 60 HA 0.06 -0.06 0.17 -0.75 4.34 3.76 1x48A5 ALA 60 HB3 0.09 0.04 -0.24 -0.04 1.41 1.26 1x48A5 LYS 61 H 0.05 0.58 0.00 -0.55 8.42 8.50 1x48A5 LYS 61 HA 0.14 -0.05 0.22 -0.75 4.32 3.88 1x48A5 LYS 61 HB2 0.01 -0.02 -0.04 -0.04 1.87 1.77 1x48A5 LYS 61 HB3 -0.04 0.02 -0.13 -0.04 1.79 1.60 1x48A5 LYS 61 HG2 -0.21 -0.01 -0.08 -0.04 1.46 1.12 1x48A5 LYS 61 HG3 -0.30 0.01 0.04 -0.04 1.46 1.17 1x48A5 LYS 61 HD2 0.09 -0.04 -0.05 -0.04 1.69 1.65 1x48A5 LYS 61 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1x48A5 LYS 61 HE2 -0.04 0.06 -0.01 -0.04 2.99 2.95 1x48A5 LYS 61 HE3 -0.15 -0.01 -0.04 -0.04 2.99 2.75 1x48A5 GLN 62 H 0.03 0.39 -1.10 -0.55 8.47 7.25 1x48A5 GLN 62 HA 0.04 0.06 0.61 -0.75 4.36 4.32 1x48A5 GLN 62 HB2 0.02 0.19 0.21 -0.04 2.15 2.54 1x48A5 GLN 62 HB3 0.03 -0.14 0.03 -0.04 2.02 1.90 1x48A5 GLN 62 HG2 -0.01 0.03 -0.10 -0.04 2.40 2.28 1x48A5 GLN 62 HG3 -0.00 -0.14 -0.24 -0.04 2.39 1.96 1x48A5 GLN 62 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.82 1x48A5 GLN 62 HE22 -0.03 0.02 -0.12 -0.04 7.69 7.52 1x48A5 LEU 63 H 0.05 0.70 0.31 -0.55 8.37 8.88 1x48A5 LEU 63 HA 0.06 -0.07 0.46 -0.75 4.35 4.04 1x48A5 LEU 63 HB2 0.05 -0.04 0.25 -0.04 1.64 1.86 1x48A5 LEU 63 HB3 0.04 -0.01 0.10 -0.04 1.64 1.72 1x48A5 LEU 63 HG 0.04 0.06 0.23 -0.04 1.64 1.93 1x48A5 LEU 63 HD13 0.03 -0.05 0.05 -0.04 0.93 0.92 1x48A5 LEU 63 HD23 0.03 -0.02 0.09 -0.04 0.89 0.96 1x48A5 ALA 64 H 0.08 0.70 -0.14 -0.55 8.40 8.49 1x48A5 ALA 64 HA 0.06 -0.06 -0.11 -0.75 4.34 3.47 1x48A5 ALA 64 HB3 0.13 0.03 -0.14 -0.04 1.41 1.39 1x48A5 ALA 65 H 0.12 0.56 -0.83 -0.55 8.40 7.70 1x48A5 ALA 65 HA 0.10 0.04 0.63 -0.75 4.34 4.35 1x48A5 ALA 65 HB3 0.14 0.06 0.11 -0.04 1.41 1.68 1x48A5 LYS 66 H 0.09 0.28 0.13 -0.55 8.42 8.37 1x48A5 LYS 66 HA 0.08 -0.11 0.28 -0.75 4.32 3.81 1x48A5 LYS 66 HB2 0.08 -0.08 0.19 -0.04 1.87 2.01 1x48A5 LYS 66 HB3 0.01 0.09 0.12 -0.04 1.79 1.98 1x48A5 LYS 66 HG2 -0.14 0.07 -0.10 -0.04 1.46 1.25 1x48A5 LYS 66 HG3 -0.25 -0.08 0.09 -0.04 1.46 1.17 1x48A5 LYS 66 HD2 0.11 -0.08 0.06 -0.04 1.69 1.74 1x48A5 LYS 66 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1x48A5 LYS 66 HE2 -0.13 -0.03 0.03 -0.04 2.99 2.82 1x48A5 LYS 66 HE3 0.09 -0.00 0.03 -0.04 2.99 3.07 1x48A5 GLU 67 H 0.03 0.30 -0.54 -0.55 8.60 7.84 1x48A5 GLU 67 HA -0.04 0.08 0.53 -0.75 4.29 4.11 1x48A5 GLU 67 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 1x48A5 GLU 67 HB3 -0.01 0.09 0.06 -0.04 1.99 2.09 1x48A5 GLU 67 HG2 -0.00 -0.07 -0.08 -0.04 2.34 2.15 1x48A5 GLU 67 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 1x48A5 ALA 68 H 0.05 0.22 -0.08 -0.55 8.40 8.05 1x48A5 ALA 68 HA 0.12 0.04 0.16 -0.75 4.34 3.91 1x48A5 ALA 68 HB3 0.08 0.01 0.15 -0.04 1.41 1.62 1x48A5 TYR 69 H 0.16 0.64 -0.18 -0.55 8.29 8.36 1x48A5 TYR 69 HA -0.13 0.01 0.26 -0.75 4.56 3.95 1x48A5 TYR 69 HB2 0.05 -0.06 -0.04 -0.04 3.06 2.97 1x48A5 TYR 69 HB3 -0.01 0.12 -0.02 -0.04 2.98 3.03 1x48A5 TYR 69 HD2 0.01 0.01 -0.08 -0.04 7.15 7.04 1x48A5 TYR 69 HE2 0.27 0.03 -0.05 -0.04 6.85 7.05 1x48A5 GLN 70 H -0.02 0.30 -0.41 -0.55 8.47 7.80 1x48A5 GLN 70 HA -0.25 -0.02 0.42 -0.75 4.36 3.76 1x48A5 GLN 70 HB2 -0.09 0.23 0.19 -0.04 2.15 2.44 1x48A5 GLN 70 HB3 -0.11 -0.04 0.03 -0.04 2.02 1.85 1x48A5 GLN 70 HG2 -0.13 -0.06 0.05 -0.04 2.40 2.22 1x48A5 GLN 70 HG3 -0.10 0.14 0.15 -0.04 2.39 2.54 1x48A5 GLN 70 HE21 -0.15 -0.03 0.01 -0.04 6.97 6.76 1x48A5 GLN 70 HE22 -0.11 -0.04 -0.00 -0.04 7.69 7.50 1x48A5 LYS 71 H -0.09 0.49 -0.08 -0.55 8.42 8.18 1x48A5 LYS 71 HA -0.19 -0.03 0.37 -0.75 4.32 3.72 1x48A5 LYS 71 HB2 -0.19 0.05 0.16 -0.04 1.87 1.85 1x48A5 LYS 71 HB3 -0.13 0.14 0.16 -0.04 1.79 1.92 1x48A5 LYS 71 HG2 -1.63 -0.06 0.03 -0.04 1.46 -0.24 1x48A5 LYS 71 HG3 -0.62 0.04 -0.05 -0.04 1.46 0.78 1x48A5 LYS 71 HD2 -0.27 0.04 0.13 -0.04 1.69 1.55 1x48A5 LYS 71 HD3 -0.46 0.06 0.11 -0.04 1.68 1.35 1x48A5 LYS 71 HE2 -0.20 -0.04 0.12 -0.04 2.99 2.82 1x48A5 LYS 71 HE3 -0.18 -0.04 0.06 -0.04 2.99 2.79 1x48A5 LEU 72 H -0.17 0.33 -0.53 -0.55 8.37 7.45 1x48A5 LEU 72 HA -0.08 0.17 0.30 -0.75 4.35 3.98 1x48A5 LEU 72 HB2 -0.49 0.16 0.12 -0.04 1.64 1.39 1x48A5 LEU 72 HB3 -0.54 -0.02 -0.09 -0.04 1.64 0.95 1x48A5 LEU 72 HG 0.11 -0.01 -0.09 -0.04 1.64 1.61 1x48A5 LEU 72 HD13 -0.91 -0.03 -0.10 -0.04 0.93 -0.15 1x48A5 LEU 72 HD23 0.15 0.01 -0.01 -0.04 0.89 0.99 1x48A5 LEU 73 H -0.35 0.36 0.02 -0.55 8.37 7.86 1x48A5 LEU 73 HA -0.12 -0.01 0.31 -0.75 4.35 3.77 1x48A5 LEU 73 HB2 -0.20 0.08 0.10 -0.04 1.64 1.58 1x48A5 LEU 73 HB3 -0.14 -0.06 0.08 -0.04 1.64 1.48 1x48A5 LEU 73 HG -0.67 0.27 0.09 -0.04 1.64 1.29 1x48A5 LEU 73 HD13 -0.30 -0.04 -0.03 -0.04 0.93 0.52 1x48A5 LEU 73 HD23 -0.31 -0.01 0.00 -0.04 0.89 0.53 1x48A5 LYS 74 H -0.14 0.29 -0.72 -0.55 8.42 7.29 1x48A5 LYS 74 HA -0.07 0.01 0.60 -0.75 4.32 4.11 1x48A5 LYS 74 HB2 -0.12 0.11 0.12 -0.04 1.87 1.94 1x48A5 LYS 74 HB3 -0.08 -0.05 -0.01 -0.04 1.79 1.60 1x48A5 LYS 74 HG2 -0.07 -0.04 -0.03 -0.04 1.46 1.27 1x48A5 LYS 74 HG3 -0.10 0.08 -0.06 -0.04 1.46 1.33 1x48A5 LYS 74 HD2 -0.09 -0.00 -0.04 -0.04 1.69 1.51 1x48A5 LYS 74 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 1x48A5 LYS 74 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.84 1x48A5 LYS 74 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.86 1x48A5 SER 75 H -0.11 0.47 0.04 -0.55 8.46 8.30 1x48A5 SER 75 HA -0.04 0.16 0.96 -0.75 4.49 4.82 1x48A5 SER 75 HB2 -0.07 -0.11 -0.03 -0.04 3.95 3.70 1x48A5 SER 75 HB3 -0.11 -0.01 0.24 -0.04 3.93 4.01 1x48A5 PRO 76 HA 0.06 -0.02 0.47 -0.51 4.44 4.44 1x48A5 PRO 76 HB2 0.10 0.06 0.04 -0.04 2.28 2.44 1x48A5 PRO 76 HB3 0.10 -0.03 0.04 -0.04 2.02 2.09 1x48A5 PRO 76 HG2 0.03 -0.01 0.01 -0.04 2.03 2.02 1x48A5 PRO 76 HG3 0.04 -0.03 0.01 -0.04 2.03 2.00 1x48A5 PRO 76 HD2 -0.00 0.03 0.15 -0.04 3.68 3.81 1x48A5 PRO 76 HD3 -0.01 0.27 -0.31 -0.04 3.65 3.56 1x48A5 PRO 77 HA 0.07 0.06 0.42 -0.51 4.44 4.48 1x48A5 PRO 77 HB2 0.07 0.11 0.06 -0.04 2.28 2.49 1x48A5 PRO 77 HB3 0.10 -0.01 0.12 -0.04 2.02 2.19 1x48A5 PRO 77 HG2 0.12 0.03 -0.02 -0.04 2.03 2.11 1x48A5 PRO 77 HG3 0.18 0.03 0.05 -0.04 2.03 2.24 1x48A5 PRO 77 HD2 0.20 0.07 0.18 -0.04 3.68 4.09 1x48A5 PRO 77 HD3 0.19 0.10 0.17 -0.04 3.65 4.06 1x48A5 LYS 78 H 0.04 0.12 0.16 -0.55 8.42 8.19 1x48A5 LYS 78 HA 0.03 0.21 0.90 -0.75 4.32 4.71 1x48A5 LYS 78 HB2 0.02 -0.01 0.07 -0.04 1.87 1.90 1x48A5 LYS 78 HB3 0.02 0.06 -0.02 -0.04 1.79 1.81 1x48A5 LYS 78 HG2 0.03 -0.05 0.07 -0.04 1.46 1.47 1x48A5 LYS 78 HG3 0.02 0.04 -0.18 -0.04 1.46 1.30 1x48A5 LYS 78 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1x48A5 LYS 78 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1x48A5 LYS 78 HE2 0.01 0.07 -0.03 -0.04 2.99 2.99 1x48A5 LYS 78 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1x48A5 THR 79 H 0.02 0.10 0.13 -0.55 8.28 7.98 1x48A5 THR 79 HA 0.02 0.09 0.47 -0.75 4.39 4.21 1x48A5 THR 79 HB 0.01 0.02 0.11 -0.04 4.32 4.42 1x48A5 THR 79 HG23 0.01 -0.02 0.08 -0.04 1.22 1.25 1x48A5 ALA 80 H 0.01 0.27 0.19 -0.55 8.40 8.32 1x48A5 ALA 80 HA 0.01 0.01 0.56 -0.75 4.34 4.17 1x48A5 ALA 80 HB3 0.01 0.01 -0.11 -0.04 1.41 1.28 1x48A5 GLY 81 H 0.01 0.14 0.01 -0.55 8.43 8.04 1x48A5 GLY 81 HA2 0.01 -0.02 0.45 -0.51 4.01 3.94 1x48A5 GLY 81 HA3 0.01 0.15 0.45 -0.51 4.01 4.10 1x48A5 THR 82 H 0.00 0.07 0.19 -0.55 8.28 7.99 1x48A5 THR 82 HA 0.00 0.24 0.99 -0.75 4.39 4.86 1x48A5 THR 82 HB 0.00 -0.05 0.13 -0.04 4.32 4.36 1x48A5 THR 82 HG23 0.00 0.00 -0.04 -0.04 1.22 1.15 1x48A5 SER 83 H 0.00 -0.02 0.20 -0.55 8.46 8.11 1x48A5 SER 83 HA 0.00 0.26 0.90 -0.75 4.49 4.91 1x48A5 SER 83 HB2 0.00 -0.02 0.05 -0.04 3.95 3.94 1x48A5 SER 83 HB3 0.00 -0.04 0.07 -0.04 3.93 3.92 1x48A5 GLY 84 H 0.00 0.15 0.03 -0.55 8.43 8.06 1x48A5 GLY 84 HA2 0.00 0.22 0.94 -0.51 4.01 4.66 1x48A5 GLY 84 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 1x48A5 PRO 85 HA 0.00 0.08 0.38 -0.51 4.44 4.39 1x48A5 PRO 85 HB2 0.00 0.02 -0.06 -0.04 2.28 2.21 1x48A5 PRO 85 HB3 0.00 -0.00 0.04 -0.04 2.02 2.03 1x48A5 PRO 85 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1x48A5 PRO 85 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 1x48A5 PRO 85 HD2 0.00 0.26 0.07 -0.04 3.68 3.97 1x48A5 PRO 85 HD3 0.00 -0.02 -0.34 -0.04 3.65 3.25 1x48A5 SER 86 H 0.00 0.09 -0.17 -0.55 8.46 7.84 1x48A5 SER 86 HA 0.00 -0.07 0.32 -0.75 4.49 3.99 1x48A5 SER 86 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1x48A5 SER 86 HB3 0.00 0.03 0.02 -0.04 3.93 3.94 1x48A5 SER 87 H 0.00 -0.02 0.22 -0.55 8.46 8.12 1x48A5 SER 87 HA 0.00 0.06 0.41 -0.75 4.49 4.20 1x48A5 SER 87 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 1x48A5 SER 87 HB3 0.00 -0.03 0.00 -0.04 3.93 3.87 1x48A5 GLY 88 H 0.00 0.14 0.11 -0.55 8.43 8.14 1x48A5 GLY 88 HA2 0.00 -0.00 0.16 -0.51 4.01 3.65 1x48A5 GLY 88 HA3 0.00 0.23 0.52 -0.51 4.01 4.26