============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 14 1.000 92.316 80.918 -24.143 -99.200 -91.000 PHE 19 1.000 94.274 80.932 -32.754 -99.200 -91.000 PHE 29 1.000 89.659 83.322 -28.504 -99.200 -91.000 PHE 35 1.000 80.086 78.520 -16.422 -99.200 -91.000 HIS 37 0.900 87.135 79.537 -19.669 -99.200 -91.000 PHE 41 1.000 93.368 89.147 -29.060 -99.200 -91.000 TYR 70 0.840 86.171 88.709 -27.935 -99.200 -91.000 TYR 80 0.840 97.517 91.107 -32.864 -99.200 -91.000 PHE 82 1.000 94.080 84.219 -27.555 -99.200 -91.000 TYR 83 0.840 95.416 88.755 -20.362 -99.200 -91.000 HIS 87 0.900 90.086 80.386 -14.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pcfA3 VAL 1 HA -0.61 -0.06 0.10 -0.75 4.13 2.81 2pcfA3 VAL 1 HB -0.17 -0.01 0.02 -0.04 2.12 1.93 2pcfA3 VAL 1 HG13 -0.18 -0.01 -0.03 -0.04 0.97 0.71 2pcfA3 VAL 1 HG23 -0.61 -0.05 0.00 -0.04 0.95 0.25 2pcfA3 GLU 2 H -0.15 0.23 0.09 -0.55 8.60 8.23 2pcfA3 GLU 2 HA -0.20 -0.04 0.52 -0.75 4.29 3.81 2pcfA3 GLU 2 HB2 -0.08 0.00 0.20 -0.04 2.09 2.18 2pcfA3 GLU 2 HB3 -0.06 0.02 0.02 -0.04 1.99 1.93 2pcfA3 GLU 2 HG2 -0.12 -0.02 0.01 -0.04 2.34 2.17 2pcfA3 GLU 2 HG3 -0.08 -0.01 0.03 -0.04 2.34 2.24 2pcfA3 VAL 3 H -0.22 0.27 0.32 -0.55 8.24 8.07 2pcfA3 VAL 3 HA 0.08 0.41 0.76 -0.75 4.13 4.63 2pcfA3 VAL 3 HB 0.25 0.03 0.28 -0.04 2.12 2.63 2pcfA3 VAL 3 HG13 0.60 -0.05 -0.25 -0.04 0.97 1.24 2pcfA3 VAL 3 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 2pcfA3 LEU 4 H 0.06 0.71 0.26 -0.55 8.37 8.85 2pcfA3 LEU 4 HA 0.02 0.17 1.01 -0.75 4.35 4.79 2pcfA3 LEU 4 HB2 0.01 -0.01 0.25 -0.04 1.64 1.85 2pcfA3 LEU 4 HB3 0.01 0.05 0.07 -0.04 1.64 1.72 2pcfA3 LEU 4 HG 0.00 0.02 -0.22 -0.04 1.64 1.41 2pcfA3 LEU 4 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2pcfA3 LEU 4 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.72 2pcfA3 LEU 5 H -0.04 0.41 0.12 -0.55 8.37 8.31 2pcfA3 LEU 5 HA -0.41 -0.01 0.37 -0.75 4.35 3.55 2pcfA3 LEU 5 HB2 -0.30 -0.08 0.01 -0.04 1.64 1.23 2pcfA3 LEU 5 HB3 -1.34 -0.05 -0.05 -0.04 1.64 0.16 2pcfA3 LEU 5 HG -0.32 -0.04 -0.14 -0.04 1.64 1.09 2pcfA3 LEU 5 HD13 0.09 -0.00 -0.38 -0.04 0.93 0.60 2pcfA3 LEU 5 HD23 -1.00 -0.02 -0.10 -0.04 0.89 -0.27 2pcfA3 GLY 6 H -0.29 -0.04 0.21 -0.55 8.43 7.76 2pcfA3 GLY 6 HA2 -0.02 0.07 0.42 -0.51 4.01 3.97 2pcfA3 GLY 6 HA3 0.03 0.05 0.58 -0.51 4.01 4.15 2pcfA3 GLY 7 H -0.00 -0.13 0.22 -0.55 8.43 7.97 2pcfA3 GLY 7 HA2 0.00 0.28 0.58 -0.51 4.01 4.36 2pcfA3 GLY 7 HA3 0.00 -0.17 0.49 -0.51 4.01 3.83 2pcfA3 GLY 8 H 0.01 -0.02 0.19 -0.55 8.43 8.06 2pcfA3 GLY 8 HA2 0.02 0.30 0.77 -0.51 4.01 4.59 2pcfA3 GLY 8 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 2pcfA3 ASP 9 H 0.00 -0.30 0.12 -0.55 8.40 7.68 2pcfA3 ASP 9 HA 0.00 0.25 0.73 -0.75 4.63 4.86 2pcfA3 ASP 9 HB2 -0.00 0.06 -0.03 -0.04 2.71 2.69 2pcfA3 ASP 9 HB3 0.00 0.12 -0.07 -0.04 2.70 2.71 2pcfA3 GLY 10 H -0.00 -0.17 0.14 -0.55 8.43 7.85 2pcfA3 GLY 10 HA2 -0.02 0.09 0.20 -0.51 4.01 3.77 2pcfA3 GLY 10 HA3 -0.02 0.16 0.44 -0.51 4.01 4.09 2pcfA3 SER 11 H -0.00 -0.11 0.15 -0.55 8.46 7.96 2pcfA3 SER 11 HA -0.01 0.28 0.89 -0.75 4.49 4.90 2pcfA3 SER 11 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.94 2pcfA3 SER 11 HB3 -0.00 -0.01 0.27 -0.04 3.93 4.14 2pcfA3 LEU 12 H -0.02 0.28 0.03 -0.55 8.37 8.11 2pcfA3 LEU 12 HA 0.02 0.05 0.59 -0.75 4.35 4.26 2pcfA3 LEU 12 HB2 -0.10 -0.01 0.21 -0.04 1.64 1.70 2pcfA3 LEU 12 HB3 0.11 0.04 0.08 -0.04 1.64 1.82 2pcfA3 LEU 12 HG -0.02 -0.08 -0.07 -0.04 1.64 1.43 2pcfA3 LEU 12 HD13 -0.38 0.01 0.03 -0.04 0.93 0.55 2pcfA3 LEU 12 HD23 0.29 0.03 -0.02 -0.04 0.89 1.15 2pcfA3 ALA 13 H -0.11 0.16 0.24 -0.55 8.40 8.14 2pcfA3 ALA 13 HA 0.08 -0.04 0.49 -0.75 4.34 4.11 2pcfA3 ALA 13 HB3 0.04 0.04 -0.18 -0.04 1.41 1.27 2pcfA3 PHE 14 H 0.37 0.09 0.03 -0.55 8.34 8.28 2pcfA3 PHE 14 HA 0.09 0.01 0.26 -0.75 4.62 4.23 2pcfA3 PHE 14 HB2 0.12 0.05 -0.05 -0.04 3.15 3.24 2pcfA3 PHE 14 HB3 0.28 0.26 -0.13 -0.04 3.06 3.44 2pcfA3 PHE 14 HD2 0.30 -0.01 -0.31 -0.04 7.28 7.21 2pcfA3 PHE 14 HE2 -0.22 0.11 -0.14 -0.04 7.38 7.09 2pcfA3 PHE 14 HZ -0.02 -0.02 -0.26 -0.04 7.32 6.97 2pcfA3 LEU 15 H 0.13 0.16 -0.07 -0.55 8.37 8.04 2pcfA3 LEU 15 HA 0.14 0.00 0.84 -0.75 4.35 4.58 2pcfA3 LEU 15 HB2 0.04 0.24 0.12 -0.04 1.64 2.01 2pcfA3 LEU 15 HB3 0.05 -0.01 0.10 -0.04 1.64 1.74 2pcfA3 LEU 15 HG 0.07 -0.04 0.01 -0.04 1.64 1.63 2pcfA3 LEU 15 HD13 0.04 0.05 -0.40 -0.04 0.93 0.58 2pcfA3 LEU 15 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 2pcfA3 PRO 16 HA 0.14 0.11 0.35 -0.51 4.44 4.54 2pcfA3 PRO 16 HB2 0.21 -0.09 -0.06 -0.04 2.28 2.30 2pcfA3 PRO 16 HB3 0.13 0.06 0.08 -0.04 2.02 2.25 2pcfA3 PRO 16 HG2 0.30 -0.04 -0.16 -0.04 2.03 2.09 2pcfA3 PRO 16 HG3 0.12 0.06 0.01 -0.04 2.03 2.18 2pcfA3 PRO 16 HD2 0.10 0.08 -0.01 -0.04 3.68 3.80 2pcfA3 PRO 16 HD3 0.06 0.20 0.27 -0.04 3.65 4.15 2pcfA3 GLY 17 H 0.16 0.14 0.10 -0.55 8.43 8.28 2pcfA3 GLY 17 HA2 0.32 0.07 0.71 -0.51 4.01 4.59 2pcfA3 GLY 17 HA3 0.14 0.11 0.42 -0.51 4.01 4.17 2pcfA3 ASP 18 H 0.20 0.06 -0.36 -0.55 8.40 7.76 2pcfA3 ASP 18 HA -0.18 0.08 0.62 -0.75 4.63 4.40 2pcfA3 ASP 18 HB2 -0.05 0.15 -0.16 -0.04 2.71 2.61 2pcfA3 ASP 18 HB3 0.01 -0.06 0.08 -0.04 2.70 2.69 2pcfA3 PHE 19 H -0.75 0.30 0.20 -0.55 8.34 7.54 2pcfA3 PHE 19 HA 0.05 0.21 0.93 -0.75 4.62 5.06 2pcfA3 PHE 19 HB2 0.05 0.05 0.05 -0.04 3.15 3.26 2pcfA3 PHE 19 HB3 0.07 0.04 -0.09 -0.04 3.06 3.05 2pcfA3 PHE 19 HD2 0.12 -0.01 -0.34 -0.04 7.28 7.00 2pcfA3 PHE 19 HE2 0.28 -0.03 -0.13 -0.04 7.38 7.47 2pcfA3 PHE 19 HZ 0.18 -0.05 -0.12 -0.04 7.32 7.29 2pcfA3 SER 20 H 0.22 0.21 0.17 -0.55 8.46 8.52 2pcfA3 SER 20 HA 0.08 0.18 1.02 -0.75 4.49 5.02 2pcfA3 SER 20 HB2 0.08 -0.05 0.16 -0.04 3.95 4.10 2pcfA3 SER 20 HB3 0.06 0.08 0.07 -0.04 3.93 4.10 2pcfA3 VAL 21 H 0.14 0.29 -0.09 -0.55 8.24 8.03 2pcfA3 VAL 21 HA 0.09 0.22 0.85 -0.75 4.13 4.54 2pcfA3 VAL 21 HB 0.08 -0.07 0.13 -0.04 2.12 2.22 2pcfA3 VAL 21 HG13 0.15 0.01 -0.21 -0.04 0.97 0.88 2pcfA3 VAL 21 HG23 0.23 -0.02 -0.21 -0.04 0.95 0.91 2pcfA3 ALA 22 H 0.04 0.18 0.17 -0.55 8.40 8.25 2pcfA3 ALA 22 HA 0.05 -0.04 0.85 -0.75 4.34 4.44 2pcfA3 ALA 22 HB3 0.02 0.03 -0.02 -0.04 1.41 1.41 2pcfA3 SER 23 H 0.02 0.14 0.12 -0.55 8.46 8.20 2pcfA3 SER 23 HA 0.01 0.19 0.61 -0.75 4.49 4.54 2pcfA3 SER 23 HB2 0.02 0.09 0.15 -0.04 3.95 4.16 2pcfA3 SER 23 HB3 0.01 -0.05 0.23 -0.04 3.93 4.09 2pcfA3 GLY 24 H -0.01 0.38 0.36 -0.55 8.43 8.61 2pcfA3 GLY 24 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.80 2pcfA3 GLY 24 HA3 -0.01 0.16 0.82 -0.51 4.01 4.47 2pcfA3 GLU 25 H -0.01 0.29 0.06 -0.55 8.60 8.39 2pcfA3 GLU 25 HA -0.03 0.12 0.57 -0.75 4.29 4.20 2pcfA3 GLU 25 HB2 0.00 0.01 0.15 -0.04 2.09 2.20 2pcfA3 GLU 25 HB3 -0.03 0.04 0.12 -0.04 1.99 2.08 2pcfA3 GLU 25 HG2 -0.00 -0.00 -0.12 -0.04 2.34 2.17 2pcfA3 GLU 25 HG3 0.01 -0.19 0.08 -0.04 2.34 2.21 2pcfA3 GLU 26 H -0.08 0.18 0.16 -0.55 8.60 8.31 2pcfA3 GLU 26 HA -0.11 0.16 0.91 -0.75 4.29 4.50 2pcfA3 GLU 26 HB2 -0.09 -0.03 0.03 -0.04 2.09 1.96 2pcfA3 GLU 26 HB3 -0.13 0.03 -0.13 -0.04 1.99 1.72 2pcfA3 GLU 26 HG2 -0.11 -0.03 -0.07 -0.04 2.34 2.09 2pcfA3 GLU 26 HG3 -0.07 0.08 -0.23 -0.04 2.34 2.08 2pcfA3 ILE 27 H -0.17 0.28 0.16 -0.55 8.25 7.97 2pcfA3 ILE 27 HA -0.37 0.20 0.76 -0.75 4.18 4.01 2pcfA3 ILE 27 HB -0.19 -0.04 0.19 -0.04 1.89 1.81 2pcfA3 ILE 27 HG12 0.35 -0.03 -0.03 -0.04 1.49 1.73 2pcfA3 ILE 27 HG13 -0.06 0.04 -0.12 -0.04 1.21 1.02 2pcfA3 ILE 27 HG23 -0.71 0.02 -0.07 -0.04 0.93 0.13 2pcfA3 ILE 27 HD13 0.00 0.07 0.03 -0.04 0.88 0.95 2pcfA3 VAL 28 H -0.59 0.36 0.24 -0.55 8.24 7.70 2pcfA3 VAL 28 HA -0.31 0.17 0.80 -0.75 4.13 4.03 2pcfA3 VAL 28 HB -0.23 -0.04 0.06 -0.04 2.12 1.87 2pcfA3 VAL 28 HG13 -0.09 -0.01 -0.12 -0.04 0.97 0.71 2pcfA3 VAL 28 HG23 -0.18 0.04 -0.31 -0.04 0.95 0.45 2pcfA3 PHE 29 H -0.02 0.07 -0.02 -0.55 8.34 7.81 2pcfA3 PHE 29 HA 0.04 0.35 0.98 -0.75 4.62 5.24 2pcfA3 PHE 29 HB2 0.17 -0.12 0.28 -0.04 3.15 3.43 2pcfA3 PHE 29 HB3 0.13 0.02 0.11 -0.04 3.06 3.28 2pcfA3 PHE 29 HD2 0.21 0.09 -0.01 -0.04 7.28 7.52 2pcfA3 PHE 29 HE2 0.07 -0.02 -0.13 -0.04 7.38 7.26 2pcfA3 PHE 29 HZ -1.30 -0.07 -0.15 -0.04 7.32 5.76 2pcfA3 LYS 30 H 0.06 0.51 0.15 -0.55 8.42 8.59 2pcfA3 LYS 30 HA 0.08 0.19 0.71 -0.75 4.32 4.55 2pcfA3 LYS 30 HB2 0.03 0.00 0.09 -0.04 1.87 1.94 2pcfA3 LYS 30 HB3 0.03 0.07 -0.05 -0.04 1.79 1.80 2pcfA3 LYS 30 HG2 0.01 -0.10 -0.12 -0.04 1.46 1.21 2pcfA3 LYS 30 HG3 -0.01 0.04 -0.05 -0.04 1.46 1.39 2pcfA3 LYS 30 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.59 2pcfA3 LYS 30 HD3 0.00 0.06 -0.07 -0.04 1.68 1.64 2pcfA3 LYS 30 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.84 2pcfA3 LYS 30 HE3 -0.05 -0.04 -0.08 -0.04 2.99 2.78 2pcfA3 ASN 31 H 0.10 0.37 0.25 -0.55 8.53 8.71 2pcfA3 ASN 31 HA 0.10 0.16 0.78 -0.75 4.76 5.04 2pcfA3 ASN 31 HB2 0.37 -0.03 -0.21 -0.04 2.88 2.97 2pcfA3 ASN 31 HB3 0.23 -0.04 -0.03 -0.04 2.79 2.92 2pcfA3 ASN 31 HD21 0.17 0.01 -0.11 -0.04 7.03 7.06 2pcfA3 ASN 31 HD22 0.05 0.10 -0.13 -0.04 7.74 7.72 2pcfA3 ASN 32 H 0.11 0.58 0.11 -0.55 8.53 8.78 2pcfA3 ASN 32 HA 0.11 0.11 0.78 -0.75 4.76 5.01 2pcfA3 ASN 32 HB2 0.05 0.03 -0.03 -0.04 2.88 2.89 2pcfA3 ASN 32 HB3 0.06 0.02 0.11 -0.04 2.79 2.93 2pcfA3 ASN 32 HD21 0.05 -0.08 -0.31 -0.04 7.03 6.65 2pcfA3 ASN 32 HD22 0.05 -0.05 -0.12 -0.04 7.74 7.57 2pcfA3 ALA 33 H 0.10 0.27 0.06 -0.55 8.40 8.28 2pcfA3 ALA 33 HA 0.01 0.19 0.79 -0.75 4.34 4.57 2pcfA3 ALA 33 HB3 0.00 -0.01 -0.24 -0.04 1.41 1.12 2pcfA3 GLY 34 H -0.60 0.18 0.05 -0.55 8.43 7.51 2pcfA3 GLY 34 HA2 -0.27 0.06 0.24 -0.51 4.01 3.53 2pcfA3 GLY 34 HA3 0.01 0.08 0.63 -0.51 4.01 4.22 2pcfA3 PHE 35 H -1.11 -0.06 -0.16 -0.55 8.34 6.45 2pcfA3 PHE 35 HA -0.48 -0.03 0.05 -0.75 4.62 3.41 2pcfA3 PHE 35 HB2 -0.09 -0.01 0.09 -0.04 3.15 3.10 2pcfA3 PHE 35 HB3 -0.05 0.02 -0.21 -0.04 3.06 2.78 2pcfA3 PHE 35 HD2 -0.03 0.05 -0.32 -0.04 7.28 6.94 2pcfA3 PHE 35 HE2 -0.01 0.03 0.00 -0.04 7.38 7.37 2pcfA3 PHE 35 HZ -0.01 -0.01 0.02 -0.04 7.32 7.28 2pcfA3 PRO 36 HA 0.08 0.43 0.42 -0.51 4.44 4.86 2pcfA3 PRO 36 HB2 -0.03 -0.18 -0.14 -0.04 2.28 1.89 2pcfA3 PRO 36 HB3 0.00 -0.03 -0.40 -0.04 2.02 1.55 2pcfA3 PRO 36 HG2 -0.07 0.00 0.04 -0.04 2.03 1.96 2pcfA3 PRO 36 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 2pcfA3 PRO 36 HD2 -0.14 0.11 0.21 -0.04 3.68 3.82 2pcfA3 PRO 36 HD3 0.03 0.11 0.23 -0.04 3.65 3.98 2pcfA3 HIS 37 H 0.06 0.35 0.10 -0.55 8.41 8.37 2pcfA3 HIS 37 HA -0.03 0.24 0.79 -0.75 4.63 4.88 2pcfA3 HIS 37 HB2 0.02 0.01 -0.01 -0.04 3.26 3.24 2pcfA3 HIS 37 HB3 -0.08 -0.02 0.08 -0.04 3.20 3.14 2pcfA3 HIS 37 HD2 0.03 -0.08 -0.45 -0.04 6.97 6.43 2pcfA3 HIS 37 HE1 0.16 -0.07 -0.07 -0.04 7.75 7.72 2pcfA3 ASN 38 H -0.01 0.10 -0.27 -0.55 8.53 7.81 2pcfA3 ASN 38 HA -0.05 0.05 0.48 -0.75 4.76 4.48 2pcfA3 ASN 38 HB2 -0.13 0.16 0.07 -0.04 2.88 2.94 2pcfA3 ASN 38 HB3 -0.05 -0.30 0.18 -0.04 2.79 2.57 2pcfA3 ASN 38 HD21 -0.07 0.11 -0.12 -0.04 7.03 6.90 2pcfA3 ASN 38 HD22 -0.03 -0.02 -0.04 -0.04 7.74 7.61 2pcfA3 VAL 39 H -0.13 0.13 0.23 -0.55 8.24 7.92 2pcfA3 VAL 39 HA -0.06 0.25 0.74 -0.75 4.13 4.31 2pcfA3 VAL 39 HB -0.14 -0.06 -0.13 -0.04 2.12 1.75 2pcfA3 VAL 39 HG13 -0.16 0.02 -0.09 -0.04 0.97 0.70 2pcfA3 VAL 39 HG23 -0.23 -0.01 -0.13 -0.04 0.95 0.54 2pcfA3 VAL 40 H -0.38 0.39 0.25 -0.55 8.24 7.95 2pcfA3 VAL 40 HA 0.01 0.04 1.01 -0.75 4.13 4.43 2pcfA3 VAL 40 HB -0.08 0.06 -0.00 -0.04 2.12 2.06 2pcfA3 VAL 40 HG13 -0.08 -0.07 -0.14 -0.04 0.97 0.63 2pcfA3 VAL 40 HG23 -0.52 0.01 0.08 -0.04 0.95 0.49 2pcfA3 PHE 41 H 0.47 0.28 0.14 -0.55 8.34 8.68 2pcfA3 PHE 41 HA 0.10 0.01 0.46 -0.75 4.62 4.44 2pcfA3 PHE 41 HB2 0.12 0.05 -0.00 -0.04 3.15 3.28 2pcfA3 PHE 41 HB3 0.20 0.04 -0.07 -0.04 3.06 3.19 2pcfA3 PHE 41 HD2 0.26 0.00 0.04 -0.04 7.28 7.54 2pcfA3 PHE 41 HE2 0.13 -0.02 -0.07 -0.04 7.38 7.38 2pcfA3 PHE 41 HZ 0.11 -0.01 -0.08 -0.04 7.32 7.30 2pcfA3 ASP 42 H 0.14 0.40 0.32 -0.55 8.40 8.71 2pcfA3 ASP 42 HA 0.19 0.13 0.72 -0.75 4.63 4.92 2pcfA3 ASP 42 HB2 0.41 0.18 0.19 -0.04 2.71 3.45 2pcfA3 ASP 42 HB3 0.14 -0.17 0.07 -0.04 2.70 2.70 2pcfA3 GLU 43 H 0.11 0.17 0.14 -0.55 8.60 8.48 2pcfA3 GLU 43 HA 0.09 0.24 0.74 -0.75 4.29 4.60 2pcfA3 GLU 43 HB2 0.08 -0.08 0.06 -0.04 2.09 2.11 2pcfA3 GLU 43 HB3 0.05 0.00 0.08 -0.04 1.99 2.09 2pcfA3 GLU 43 HG2 0.04 -0.04 0.07 -0.04 2.34 2.36 2pcfA3 GLU 43 HG3 0.04 0.06 0.18 -0.04 2.34 2.58 2pcfA3 ASP 44 H 0.06 0.03 -0.32 -0.55 8.40 7.62 2pcfA3 ASP 44 HA 0.01 0.20 0.71 -0.75 4.63 4.79 2pcfA3 ASP 44 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 2pcfA3 ASP 44 HB3 -0.01 0.06 0.03 -0.04 2.70 2.74 2pcfA3 GLU 45 H 0.02 0.02 -0.21 -0.55 8.60 7.89 2pcfA3 GLU 45 HA -0.04 0.24 0.76 -0.75 4.29 4.50 2pcfA3 GLU 45 HB2 -0.02 -0.09 -0.04 -0.04 2.09 1.90 2pcfA3 GLU 45 HB3 -0.05 0.08 0.07 -0.04 1.99 2.05 2pcfA3 GLU 45 HG2 -0.04 0.04 -0.01 -0.04 2.34 2.29 2pcfA3 GLU 45 HG3 -0.03 -0.00 -0.38 -0.04 2.34 1.89 2pcfA3 ILE 46 H -0.03 0.06 -0.29 -0.55 8.25 7.44 2pcfA3 ILE 46 HA -0.37 0.13 0.70 -0.75 4.18 3.89 2pcfA3 ILE 46 HB -0.01 -0.02 0.08 -0.04 1.89 1.90 2pcfA3 ILE 46 HG12 0.09 -0.10 -0.01 -0.04 1.49 1.43 2pcfA3 ILE 46 HG13 0.11 0.05 0.06 -0.04 1.21 1.40 2pcfA3 ILE 46 HG23 -0.10 0.04 -0.22 -0.04 0.93 0.61 2pcfA3 ILE 46 HD13 0.22 -0.04 -0.16 -0.04 0.88 0.85 2pcfA3 PRO 47 HA -0.10 0.10 0.46 -0.51 4.44 4.39 2pcfA3 PRO 47 HB2 -0.07 0.07 0.05 -0.04 2.28 2.28 2pcfA3 PRO 47 HB3 -0.11 -0.04 0.15 -0.04 2.02 1.98 2pcfA3 PRO 47 HG2 -0.23 -0.10 -0.08 -0.04 2.03 1.59 2pcfA3 PRO 47 HG3 -0.30 -0.09 -0.14 -0.04 2.03 1.45 2pcfA3 PRO 47 HD2 -1.01 0.06 0.08 -0.04 3.68 2.77 2pcfA3 PRO 47 HD3 -0.75 0.40 0.06 -0.04 3.65 3.32 2pcfA3 SER 48 H -0.08 0.02 -0.01 -0.55 8.46 7.84 2pcfA3 SER 48 HA -0.00 0.12 0.51 -0.75 4.49 4.36 2pcfA3 SER 48 HB2 0.04 -0.01 0.04 -0.04 3.95 3.98 2pcfA3 SER 48 HB3 0.06 0.03 -0.12 -0.04 3.93 3.86 2pcfA3 GLY 49 H 0.02 0.00 0.05 -0.55 8.43 7.96 2pcfA3 GLY 49 HA2 0.02 0.20 0.47 -0.51 4.01 4.18 2pcfA3 GLY 49 HA3 0.02 -0.12 0.39 -0.51 4.01 3.80 2pcfA3 VAL 50 H 0.03 0.01 0.07 -0.55 8.24 7.80 2pcfA3 VAL 50 HA 0.03 -0.06 0.36 -0.75 4.13 3.71 2pcfA3 VAL 50 HB 0.07 -0.09 -0.55 -0.04 2.12 1.51 2pcfA3 VAL 50 HG13 0.10 0.12 -0.15 -0.04 0.97 1.00 2pcfA3 VAL 50 HG23 0.03 -0.03 0.03 -0.04 0.95 0.94 2pcfA3 ASP 51 H 0.04 0.06 0.13 -0.55 8.40 8.07 2pcfA3 ASP 51 HA 0.05 0.23 0.68 -0.75 4.63 4.84 2pcfA3 ASP 51 HB2 0.03 0.04 0.09 -0.04 2.71 2.83 2pcfA3 ASP 51 HB3 0.03 -0.13 0.00 -0.04 2.70 2.57 2pcfA3 ALA 52 H 0.06 0.17 0.15 -0.55 8.40 8.24 2pcfA3 ALA 52 HA 0.12 0.18 0.45 -0.75 4.34 4.34 2pcfA3 ALA 52 HB3 0.11 0.06 0.04 -0.04 1.41 1.58 2pcfA3 ALA 53 H 0.05 0.03 -0.10 -0.55 8.40 7.83 2pcfA3 ALA 53 HA 0.04 0.15 0.34 -0.75 4.34 4.11 2pcfA3 ALA 53 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 2pcfA3 LYS 54 H 0.04 0.07 -0.68 -0.55 8.42 7.28 2pcfA3 LYS 54 HA 0.02 0.12 0.53 -0.75 4.32 4.24 2pcfA3 LYS 54 HB2 0.01 -0.09 0.04 -0.04 1.87 1.79 2pcfA3 LYS 54 HB3 0.01 0.14 0.03 -0.04 1.79 1.92 2pcfA3 LYS 54 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 2pcfA3 LYS 54 HG3 -0.03 0.06 -0.10 -0.04 1.46 1.35 2pcfA3 LYS 54 HD2 0.00 0.05 0.11 -0.04 1.69 1.81 2pcfA3 LYS 54 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 2pcfA3 LYS 54 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 2pcfA3 LYS 54 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 2pcfA3 ILE 55 H 0.02 0.17 -0.27 -0.55 8.25 7.62 2pcfA3 ILE 55 HA -0.11 0.20 0.82 -0.75 4.18 4.34 2pcfA3 ILE 55 HB -0.85 -0.06 0.14 -0.04 1.89 1.07 2pcfA3 ILE 55 HG12 -0.00 0.05 0.01 -0.04 1.49 1.50 2pcfA3 ILE 55 HG13 0.06 0.10 -0.04 -0.04 1.21 1.28 2pcfA3 ILE 55 HG23 -0.26 -0.02 -0.15 -0.04 0.93 0.46 2pcfA3 ILE 55 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 2pcfA3 SER 56 H 0.08 0.18 -0.35 -0.55 8.46 7.82 2pcfA3 SER 56 HA 0.22 0.05 0.99 -0.75 4.49 4.99 2pcfA3 SER 56 HB2 0.07 0.03 -0.01 -0.04 3.95 4.01 2pcfA3 SER 56 HB3 0.04 -0.02 0.15 -0.04 3.93 4.06 2pcfA3 MET 57 H -0.11 0.15 0.24 -0.55 8.47 8.21 2pcfA3 MET 57 HA -0.15 0.13 0.78 -0.75 4.52 4.52 2pcfA3 MET 57 HB2 -0.23 -0.01 0.04 -0.04 2.15 1.91 2pcfA3 MET 57 HB3 -0.22 0.16 0.16 -0.04 2.03 2.10 2pcfA3 MET 57 HG2 -1.15 0.02 -0.07 -0.04 2.63 1.39 2pcfA3 MET 57 HG3 -0.98 0.23 0.07 -0.04 2.56 1.84 2pcfA3 MET 57 HE3 -0.14 0.05 -0.05 -0.04 2.10 1.91 2pcfA3 SER 58 H -0.06 0.09 0.17 -0.55 8.46 8.12 2pcfA3 SER 58 HA -0.02 0.23 0.76 -0.75 4.49 4.71 2pcfA3 SER 58 HB2 -0.01 0.12 0.10 -0.04 3.95 4.12 2pcfA3 SER 58 HB3 -0.01 -0.23 0.11 -0.04 3.93 3.76 2pcfA3 GLU 59 H -0.01 0.13 0.14 -0.55 8.60 8.32 2pcfA3 GLU 59 HA -0.02 0.20 0.51 -0.75 4.29 4.23 2pcfA3 GLU 59 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 2pcfA3 GLU 59 HB3 -0.00 0.03 0.06 -0.04 1.99 2.03 2pcfA3 GLU 59 HG2 -0.00 -0.20 0.09 -0.04 2.34 2.18 2pcfA3 GLU 59 HG3 -0.00 0.05 -0.08 -0.04 2.34 2.27 2pcfA3 GLU 60 H -0.01 -0.03 -0.06 -0.55 8.60 7.96 2pcfA3 GLU 60 HA -0.01 0.17 0.56 -0.75 4.29 4.25 2pcfA3 GLU 60 HB2 -0.01 -0.07 0.11 -0.04 2.09 2.08 2pcfA3 GLU 60 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.95 2pcfA3 GLU 60 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 2pcfA3 GLU 60 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 2pcfA3 ASP 61 H -0.02 -0.06 -0.32 -0.55 8.40 7.45 2pcfA3 ASP 61 HA -0.01 0.17 0.71 -0.75 4.63 4.75 2pcfA3 ASP 61 HB2 -0.03 -0.16 0.18 -0.04 2.71 2.65 2pcfA3 ASP 61 HB3 -0.02 0.05 0.07 -0.04 2.70 2.75 2pcfA3 LEU 62 H -0.02 0.32 0.03 -0.55 8.37 8.15 2pcfA3 LEU 62 HA -0.05 0.17 0.85 -0.75 4.35 4.56 2pcfA3 LEU 62 HB2 -0.03 0.09 -0.04 -0.04 1.64 1.62 2pcfA3 LEU 62 HB3 -0.03 -0.07 -0.14 -0.04 1.64 1.37 2pcfA3 LEU 62 HG -0.04 0.13 -0.13 -0.04 1.64 1.56 2pcfA3 LEU 62 HD13 -0.02 0.06 -0.05 -0.04 0.93 0.88 2pcfA3 LEU 62 HD23 -0.03 -0.04 -0.04 -0.04 0.89 0.74 2pcfA3 LEU 63 H -0.02 0.12 0.03 -0.55 8.37 7.95 2pcfA3 LEU 63 HA 0.00 0.17 0.71 -0.75 4.35 4.47 2pcfA3 LEU 63 HB2 0.04 -0.06 -0.01 -0.04 1.64 1.58 2pcfA3 LEU 63 HB3 0.08 0.02 0.14 -0.04 1.64 1.84 2pcfA3 LEU 63 HG 0.05 -0.01 -0.11 -0.04 1.64 1.54 2pcfA3 LEU 63 HD13 0.05 0.00 -0.29 -0.04 0.93 0.65 2pcfA3 LEU 63 HD23 0.14 -0.00 -0.18 -0.04 0.89 0.80 2pcfA3 ASN 64 H -0.05 0.41 -0.07 -0.55 8.53 8.27 2pcfA3 ASN 64 HA 0.00 0.07 0.66 -0.75 4.76 4.73 2pcfA3 ASN 64 HB2 -0.05 -0.02 -0.05 -0.04 2.88 2.72 2pcfA3 ASN 64 HB3 -0.13 0.04 -0.05 -0.04 2.79 2.62 2pcfA3 ASN 64 HD21 -0.25 -0.00 0.07 -0.04 7.03 6.80 2pcfA3 ASN 64 HD22 0.18 0.05 -0.06 -0.04 7.74 7.86 2pcfA3 ALA 65 H -0.12 -0.01 -0.11 -0.55 8.40 7.61 2pcfA3 ALA 65 HA -0.41 0.27 0.86 -0.75 4.34 4.31 2pcfA3 ALA 65 HB3 -0.11 -0.00 -0.00 -0.04 1.41 1.26 2pcfA3 PRO 66 HA 0.08 0.29 0.49 -0.51 4.44 4.79 2pcfA3 PRO 66 HB2 0.05 0.00 0.23 -0.04 2.28 2.52 2pcfA3 PRO 66 HB3 0.16 0.20 0.16 -0.04 2.02 2.49 2pcfA3 PRO 66 HG2 -0.03 0.00 0.15 -0.04 2.03 2.11 2pcfA3 PRO 66 HG3 -0.03 0.03 0.12 -0.04 2.03 2.11 2pcfA3 PRO 66 HD2 -0.16 0.05 0.16 -0.04 3.68 3.68 2pcfA3 PRO 66 HD3 -0.48 0.21 0.23 -0.04 3.65 3.57 2pcfA3 GLY 67 H 0.03 0.35 0.30 -0.55 8.43 8.56 2pcfA3 GLY 67 HA2 0.02 0.02 0.31 -0.51 4.01 3.85 2pcfA3 GLY 67 HA3 0.00 0.07 0.49 -0.51 4.01 4.07 2pcfA3 GLU 68 H 0.01 0.18 0.06 -0.55 8.60 8.30 2pcfA3 GLU 68 HA 0.02 0.07 0.49 -0.75 4.29 4.11 2pcfA3 GLU 68 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.16 2pcfA3 GLU 68 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 2pcfA3 GLU 68 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.28 2pcfA3 GLU 68 HG3 0.05 -0.02 0.12 -0.04 2.34 2.44 2pcfA3 THR 69 H 0.06 0.17 0.21 -0.55 8.28 8.18 2pcfA3 THR 69 HA 0.12 0.39 0.83 -0.75 4.39 4.98 2pcfA3 THR 69 HB 0.03 -0.13 -0.17 -0.04 4.32 4.01 2pcfA3 THR 69 HG23 0.03 0.06 -0.25 -0.04 1.22 1.01 2pcfA3 TYR 70 H 0.29 0.34 0.16 -0.55 8.29 8.53 2pcfA3 TYR 70 HA 0.07 0.17 0.91 -0.75 4.56 4.96 2pcfA3 TYR 70 HB2 0.12 -0.03 0.00 -0.04 3.06 3.11 2pcfA3 TYR 70 HB3 0.32 -0.01 0.18 -0.04 2.98 3.43 2pcfA3 TYR 70 HD2 0.15 -0.04 -0.03 -0.04 7.15 7.19 2pcfA3 TYR 70 HE2 0.12 0.02 -0.14 -0.04 6.85 6.80 2pcfA3 LYS 71 H -0.15 0.19 0.11 -0.55 8.42 8.02 2pcfA3 LYS 71 HA -0.29 0.45 0.93 -0.75 4.32 4.65 2pcfA3 LYS 71 HB2 -0.14 -0.05 0.11 -0.04 1.87 1.75 2pcfA3 LYS 71 HB3 -0.18 -0.01 -0.03 -0.04 1.79 1.53 2pcfA3 LYS 71 HG2 -0.12 0.00 -0.09 -0.04 1.46 1.20 2pcfA3 LYS 71 HG3 -0.15 -0.03 -0.10 -0.04 1.46 1.13 2pcfA3 LYS 71 HD2 -0.04 -0.07 -0.22 -0.04 1.69 1.32 2pcfA3 LYS 71 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.56 2pcfA3 LYS 71 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.82 2pcfA3 LYS 71 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 2pcfA3 VAL 72 H -0.29 0.29 0.15 -0.55 8.24 7.84 2pcfA3 VAL 72 HA -0.32 0.20 0.92 -0.75 4.13 4.16 2pcfA3 VAL 72 HB -0.21 -0.08 0.05 -0.04 2.12 1.85 2pcfA3 VAL 72 HG13 -0.44 0.04 -0.06 -0.04 0.97 0.47 2pcfA3 VAL 72 HG23 -0.22 0.03 -0.31 -0.04 0.95 0.41 2pcfA3 THR 73 H -0.17 0.21 0.07 -0.55 8.28 7.84 2pcfA3 THR 73 HA -0.12 0.15 0.74 -0.75 4.39 4.41 2pcfA3 THR 73 HB -0.09 -0.03 0.17 -0.04 4.32 4.33 2pcfA3 THR 73 HG23 -0.07 0.03 -0.06 -0.04 1.22 1.08 2pcfA3 LEU 74 H -0.11 0.26 0.21 -0.55 8.37 8.19 2pcfA3 LEU 74 HA -0.17 0.11 0.79 -0.75 4.35 4.32 2pcfA3 LEU 74 HB2 -0.14 0.03 0.06 -0.04 1.64 1.55 2pcfA3 LEU 74 HB3 -0.15 0.06 -0.11 -0.04 1.64 1.40 2pcfA3 LEU 74 HG -0.49 -0.04 -0.01 -0.04 1.64 1.06 2pcfA3 LEU 74 HD13 -0.47 0.05 -0.31 -0.04 0.93 0.15 2pcfA3 LEU 74 HD23 -0.91 0.01 -0.06 -0.04 0.89 -0.11 2pcfA3 THR 75 H -0.05 0.00 0.17 -0.55 8.28 7.86 2pcfA3 THR 75 HA -0.01 0.11 0.91 -0.75 4.39 4.65 2pcfA3 THR 75 HB -0.00 0.01 0.00 -0.04 4.32 4.29 2pcfA3 THR 75 HG23 -0.03 0.01 -0.22 -0.04 1.22 0.95 2pcfA3 GLU 76 H 0.03 -0.13 0.12 -0.55 8.60 8.07 2pcfA3 GLU 76 HA 0.06 0.08 0.43 -0.75 4.29 4.11 2pcfA3 GLU 76 HB2 0.18 -0.06 0.07 -0.04 2.09 2.24 2pcfA3 GLU 76 HB3 0.19 0.08 -0.15 -0.04 1.99 2.08 2pcfA3 GLU 76 HG2 0.08 -0.01 -0.01 -0.04 2.34 2.36 2pcfA3 GLU 76 HG3 0.06 0.04 0.05 -0.04 2.34 2.45 2pcfA3 LYS 77 H 0.07 0.10 0.13 -0.55 8.42 8.16 2pcfA3 LYS 77 HA 0.10 0.12 0.57 -0.75 4.32 4.36 2pcfA3 LYS 77 HB2 0.04 -0.06 0.17 -0.04 1.87 1.97 2pcfA3 LYS 77 HB3 0.04 0.06 0.03 -0.04 1.79 1.88 2pcfA3 LYS 77 HG2 0.04 -0.04 -0.06 -0.04 1.46 1.37 2pcfA3 LYS 77 HG3 0.04 -0.02 -0.11 -0.04 1.46 1.33 2pcfA3 LYS 77 HD2 0.03 -0.07 0.04 -0.04 1.69 1.65 2pcfA3 LYS 77 HD3 0.03 0.19 0.03 -0.04 1.68 1.89 2pcfA3 LYS 77 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2pcfA3 LYS 77 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2pcfA3 GLY 78 H 0.13 0.66 0.24 -0.55 8.43 8.91 2pcfA3 GLY 78 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 2pcfA3 GLY 78 HA3 -0.01 0.00 0.49 -0.51 4.01 3.98 2pcfA3 THR 79 H -0.07 0.17 0.15 -0.55 8.28 7.99 2pcfA3 THR 79 HA 0.10 0.25 1.14 -0.75 4.39 5.12 2pcfA3 THR 79 HB -0.04 0.04 0.15 -0.04 4.32 4.42 2pcfA3 THR 79 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.10 2pcfA3 TYR 80 H 0.35 0.58 0.31 -0.55 8.29 8.97 2pcfA3 TYR 80 HA 0.11 0.30 0.74 -0.75 4.56 4.94 2pcfA3 TYR 80 HB2 0.38 -0.09 0.17 -0.04 3.06 3.48 2pcfA3 TYR 80 HB3 0.51 -0.10 0.11 -0.04 2.98 3.46 2pcfA3 TYR 80 HD2 0.26 0.08 -0.06 -0.04 7.15 7.39 2pcfA3 TYR 80 HE2 0.06 0.06 -0.19 -0.04 6.85 6.74 2pcfA3 LYS 81 H 0.19 0.14 0.05 -0.55 8.42 8.25 2pcfA3 LYS 81 HA -0.32 0.18 0.87 -0.75 4.32 4.29 2pcfA3 LYS 81 HB2 -0.05 0.05 -0.24 -0.04 1.87 1.58 2pcfA3 LYS 81 HB3 -0.04 -0.12 0.15 -0.04 1.79 1.75 2pcfA3 LYS 81 HG2 -0.23 0.10 0.11 -0.04 1.46 1.40 2pcfA3 LYS 81 HG3 -0.11 -0.02 -0.04 -0.04 1.46 1.25 2pcfA3 LYS 81 HD2 -0.07 -0.11 -0.09 -0.04 1.69 1.38 2pcfA3 LYS 81 HD3 -0.20 0.15 -0.20 -0.04 1.68 1.38 2pcfA3 LYS 81 HE2 -0.15 -0.01 -0.09 -0.04 2.99 2.70 2pcfA3 LYS 81 HE3 -0.18 0.03 -0.09 -0.04 2.99 2.71 2pcfA3 PHE 82 H -1.10 0.22 0.14 -0.55 8.34 7.05 2pcfA3 PHE 82 HA -0.52 0.19 0.81 -0.75 4.62 4.34 2pcfA3 PHE 82 HB2 -0.69 -0.04 -0.15 -0.04 3.15 2.23 2pcfA3 PHE 82 HB3 -2.13 -0.02 -0.10 -0.04 3.06 0.77 2pcfA3 PHE 82 HD2 -0.78 -0.04 -0.26 -0.04 7.28 6.16 2pcfA3 PHE 82 HE2 -0.71 0.00 -0.31 -0.04 7.38 6.32 2pcfA3 PHE 82 HZ 0.33 0.07 -0.20 -0.04 7.32 7.48 2pcfA3 TYR 83 H -0.62 0.26 0.22 -0.55 8.29 7.59 2pcfA3 TYR 83 HA -0.16 0.09 0.88 -0.75 4.56 4.62 2pcfA3 TYR 83 HB2 -0.00 0.06 0.04 -0.04 3.06 3.11 2pcfA3 TYR 83 HB3 -0.13 0.08 -0.14 -0.04 2.98 2.76 2pcfA3 TYR 83 HD2 -0.03 0.09 -0.39 -0.04 7.15 6.78 2pcfA3 TYR 83 HE2 0.01 -0.06 -0.03 -0.04 6.85 6.74 2pcfA3 CYS 84 H 0.41 0.44 0.17 -0.55 8.50 8.97 2pcfA3 CYS 84 HA 0.22 0.10 0.32 -0.75 4.58 4.47 2pcfA3 CYS 84 HB2 0.42 0.08 0.11 -0.04 2.97 3.54 2pcfA3 CYS 84 HB3 0.33 0.06 0.05 -0.04 2.97 3.36 2pcfA3 SER 85 H 0.05 0.55 0.30 -0.55 8.46 8.82 2pcfA3 SER 85 HA 0.25 0.00 0.32 -0.75 4.49 4.30 2pcfA3 SER 85 HB2 -0.01 0.13 0.14 -0.04 3.95 4.17 2pcfA3 SER 85 HB3 0.02 -0.00 0.03 -0.04 3.93 3.92 2pcfA3 PRO 86 HA -0.03 0.08 0.44 -0.51 4.44 4.41 2pcfA3 PRO 86 HB2 -0.44 0.09 -0.02 -0.04 2.28 1.87 2pcfA3 PRO 86 HB3 -0.14 -0.02 0.07 -0.04 2.02 1.89 2pcfA3 PRO 86 HG2 -0.20 0.19 0.04 -0.04 2.03 2.02 2pcfA3 PRO 86 HG3 -0.12 -0.08 -0.03 -0.04 2.03 1.76 2pcfA3 PRO 86 HD2 0.05 -0.06 -0.16 -0.04 3.68 3.46 2pcfA3 PRO 86 HD3 -0.01 0.10 0.11 -0.04 3.65 3.80 2pcfA3 HIS 87 H 0.13 0.14 -0.69 -0.55 8.41 7.45 2pcfA3 HIS 87 HA 0.06 0.11 0.81 -0.75 4.63 4.86 2pcfA3 HIS 87 HB2 0.16 0.01 0.09 -0.04 3.26 3.48 2pcfA3 HIS 87 HB3 0.11 -0.14 0.21 -0.04 3.20 3.33 2pcfA3 HIS 87 HD2 0.16 -0.04 -0.03 -0.04 6.97 7.02 2pcfA3 HIS 87 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 2pcfA3 GLN 88 H 0.15 0.18 -0.05 -0.55 8.47 8.20 2pcfA3 GLN 88 HA 0.16 0.17 0.83 -0.75 4.36 4.77 2pcfA3 GLN 88 HB2 -0.18 -0.03 -0.08 -0.04 2.15 1.82 2pcfA3 GLN 88 HB3 0.32 -0.05 -0.15 -0.04 2.02 2.09 2pcfA3 GLN 88 HG2 0.22 -0.04 -0.02 -0.04 2.40 2.52 2pcfA3 GLN 88 HG3 0.15 0.01 0.05 -0.04 2.39 2.56 2pcfA3 GLN 88 HE21 -0.20 -0.02 -0.06 -0.04 6.97 6.65 2pcfA3 GLN 88 HE22 -0.07 -0.03 -0.06 -0.04 7.69 7.49 2pcfA3 GLY 89 H 0.06 0.05 0.04 -0.55 8.43 8.04 2pcfA3 GLY 89 HA2 -0.02 0.21 0.63 -0.51 4.01 4.31 2pcfA3 GLY 89 HA3 0.00 0.02 0.28 -0.51 4.01 3.81 2pcfA3 ALA 90 H 0.06 -0.05 -0.43 -0.55 8.40 7.42 2pcfA3 ALA 90 HA -0.01 0.16 0.59 -0.75 4.34 4.32 2pcfA3 ALA 90 HB3 -0.06 0.01 0.05 -0.04 1.41 1.36 2pcfA3 GLY 91 H 0.05 0.01 -0.10 -0.55 8.43 7.84 2pcfA3 GLY 91 HA2 0.02 0.07 0.19 -0.51 4.01 3.77 2pcfA3 GLY 91 HA3 0.01 0.14 0.54 -0.51 4.01 4.20 2pcfA3 MET 92 H 0.09 -0.04 0.09 -0.55 8.47 8.06 2pcfA3 MET 92 HA 0.19 0.03 0.67 -0.75 4.52 4.66 2pcfA3 MET 92 HB2 0.07 -0.13 -0.41 -0.04 2.15 1.63 2pcfA3 MET 92 HB3 0.10 0.03 0.02 -0.04 2.03 2.15 2pcfA3 MET 92 HG2 0.33 0.22 0.32 -0.04 2.63 3.46 2pcfA3 MET 92 HG3 0.30 -0.05 -0.12 -0.04 2.56 2.65 2pcfA3 MET 92 HE3 -0.84 -0.02 -0.15 -0.04 2.10 1.05 2pcfA3 VAL 93 H 0.18 0.40 0.38 -0.55 8.24 8.65 2pcfA3 VAL 93 HA -0.15 -0.03 0.84 -0.75 4.13 4.04 2pcfA3 VAL 93 HB -0.18 0.14 0.10 -0.04 2.12 2.14 2pcfA3 VAL 93 HG13 0.09 -0.06 -0.14 -0.04 0.97 0.82 2pcfA3 VAL 93 HG23 -0.05 0.05 -0.04 -0.04 0.95 0.86 2pcfA3 GLY 94 H -1.22 0.34 0.26 -0.55 8.43 7.26 2pcfA3 GLY 94 HA2 -0.40 0.53 1.05 -0.51 4.01 4.68 2pcfA3 GLY 94 HA3 -0.67 -0.09 0.29 -0.51 4.01 3.03 2pcfA3 LYS 95 H -0.46 0.26 0.11 -0.55 8.42 7.77 2pcfA3 LYS 95 HA -0.66 -0.11 0.68 -0.75 4.32 3.49 2pcfA3 LYS 95 HB2 -0.18 0.24 0.08 -0.04 1.87 1.96 2pcfA3 LYS 95 HB3 -0.32 0.05 -0.03 -0.04 1.79 1.44 2pcfA3 LYS 95 HG2 -0.27 0.02 0.22 -0.04 1.46 1.38 2pcfA3 LYS 95 HG3 -0.20 -0.05 -0.01 -0.04 1.46 1.15 2pcfA3 LYS 95 HD2 -0.18 0.03 -0.06 -0.04 1.69 1.44 2pcfA3 LYS 95 HD3 -0.13 -0.01 0.01 -0.04 1.68 1.51 2pcfA3 LYS 95 HE2 -0.09 -0.05 -0.04 -0.04 2.99 2.77 2pcfA3 LYS 95 HE3 -0.11 0.09 -0.05 -0.04 2.99 2.88 2pcfA3 VAL 96 H 0.14 0.10 -0.04 -0.55 8.24 7.89 2pcfA3 VAL 96 HA -0.41 0.16 0.76 -0.75 4.13 3.88 2pcfA3 VAL 96 HB 0.38 -0.06 0.20 -0.04 2.12 2.60 2pcfA3 VAL 96 HG13 0.25 -0.00 -0.11 -0.04 0.97 1.07 2pcfA3 VAL 96 HG23 0.68 0.01 -0.09 -0.04 0.95 1.52 2pcfA3 THR 97 H -0.20 0.52 0.26 -0.55 8.28 8.31 2pcfA3 THR 97 HA 0.05 0.18 0.84 -0.75 4.39 4.69 2pcfA3 THR 97 HB -0.00 -0.07 0.32 -0.04 4.32 4.53 2pcfA3 THR 97 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.16 2pcfA3 VAL 98 H 0.17 0.37 -0.07 -0.55 8.24 8.15 2pcfA3 VAL 98 HA 0.10 0.17 0.48 -0.75 4.13 4.12 2pcfA3 VAL 98 HB 0.10 -0.09 -0.13 -0.04 2.12 1.97 2pcfA3 VAL 98 HG13 0.22 -0.06 0.04 -0.04 0.97 1.13 2pcfA3 VAL 98 HG23 0.06 -0.03 -0.38 -0.04 0.95 0.57 2pcfA3 ASN 99 H 0.06 0.38 0.28 -0.55 8.53 8.70 2pcfA3 ASN 99 HA 0.05 0.03 0.40 -0.75 4.76 4.49 2pcfA3 ASN 99 HB2 0.03 -0.03 0.04 -0.04 2.88 2.88 2pcfA3 ASN 99 HB3 0.04 0.12 -0.15 -0.04 2.79 2.76 2pcfA3 ASN 99 HD21 0.04 0.04 -0.42 -0.04 7.03 6.65 2pcfA3 ASN 99 HD22 0.04 -0.03 -0.00 -0.04 7.74 7.71