============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 3 1.000 13.388 31.647 29.341 -99.200 -91.000 TYR 21 0.840 25.493 30.751 18.592 -99.200 -91.000 TYR 24 0.840 31.504 30.408 17.674 -99.200 -91.000 TYR 45 0.840 34.014 44.000 19.910 -99.200 -91.000 HIS 47 0.900 24.128 40.372 23.415 -99.200 -91.000 TYR 51 0.840 23.453 42.386 27.321 -99.200 -91.000 TYR 64 0.840 14.467 41.281 26.734 -99.200 -91.000 TYR 66 0.840 11.711 37.492 22.498 -99.200 -91.000 TRP 68 1.040 8.688 33.099 16.179 -99.200 -91.000 TRP6 68 1.020 10.839 33.519 15.371 -99.200 -91.000 TYR 103 0.840 28.709 27.510 15.374 -99.200 -91.000 TYR 107 0.840 36.976 29.853 15.655 -99.200 -91.000 TYR 109 0.840 31.436 22.583 23.666 -99.200 -91.000 TYR 111 0.840 35.360 24.562 28.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xxsA1 SER 1 HA 0.07 0.20 -0.15 -0.75 4.49 3.86 1xxsA1 SER 1 HB2 0.06 0.19 -0.10 -0.04 3.95 4.05 1xxsA1 SER 1 HB3 0.02 0.05 -0.77 -0.04 3.93 3.19 1xxsA1 LEU 2 H 0.10 0.56 0.19 -0.55 8.37 8.68 1xxsA1 LEU 2 HA 0.12 0.05 0.48 -0.75 4.35 4.24 1xxsA1 LEU 2 HB2 0.10 0.01 0.12 -0.04 1.64 1.83 1xxsA1 LEU 2 HB3 0.09 -0.03 -0.06 -0.04 1.64 1.59 1xxsA1 LEU 2 HG 0.10 0.10 0.16 -0.04 1.64 1.96 1xxsA1 LEU 2 HD13 0.08 -0.00 0.01 -0.04 0.93 0.97 1xxsA1 LEU 2 HD23 0.13 0.00 0.03 -0.04 0.89 1.01 1xxsA1 PHE 3 H 0.20 0.16 -0.30 -0.55 8.34 7.84 1xxsA1 PHE 3 HA 0.01 0.07 0.53 -0.75 4.62 4.48 1xxsA1 PHE 3 HB2 -0.01 0.02 0.07 -0.04 3.15 3.19 1xxsA1 PHE 3 HB3 -0.03 0.02 0.04 -0.04 3.06 3.05 1xxsA1 PHE 3 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 1xxsA1 PHE 3 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.29 1xxsA1 PHE 3 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 1xxsA1 GLU 4 H 0.07 0.27 -0.16 -0.55 8.60 8.23 1xxsA1 GLU 4 HA 0.00 0.02 0.46 -0.75 4.29 4.01 1xxsA1 GLU 4 HB2 -0.26 0.31 0.11 -0.04 2.09 2.21 1xxsA1 GLU 4 HB3 -0.08 -0.05 -0.10 -0.04 1.99 1.72 1xxsA1 GLU 4 HG2 -0.88 0.05 0.05 -0.04 2.34 1.52 1xxsA1 GLU 4 HG3 0.03 -0.06 0.06 -0.04 2.34 2.34 1xxsA1 LEU 5 H 0.05 0.58 -0.10 -0.55 8.37 8.36 1xxsA1 LEU 5 HA -0.01 0.01 0.43 -0.75 4.35 4.03 1xxsA1 LEU 5 HB2 0.19 0.08 0.04 -0.04 1.64 1.90 1xxsA1 LEU 5 HB3 0.08 0.05 0.12 -0.04 1.64 1.85 1xxsA1 LEU 5 HG -0.06 -0.04 -0.22 -0.04 1.64 1.28 1xxsA1 LEU 5 HD13 -0.17 -0.01 0.02 -0.04 0.93 0.72 1xxsA1 LEU 5 HD23 0.16 0.01 -0.05 -0.04 0.89 0.96 1xxsA1 GLY 6 H -0.08 0.52 -0.29 -0.55 8.43 8.03 1xxsA1 GLY 6 HA2 -0.06 -0.00 0.15 -0.51 4.01 3.59 1xxsA1 GLY 6 HA3 -0.09 0.06 0.29 -0.51 4.01 3.76 1xxsA1 LYS 7 H -0.28 0.53 -0.20 -0.55 8.42 7.93 1xxsA1 LYS 7 HA -0.20 -0.01 0.44 -0.75 4.32 3.80 1xxsA1 LYS 7 HB2 -0.53 0.11 0.14 -0.04 1.87 1.55 1xxsA1 LYS 7 HB3 -0.06 0.11 0.13 -0.04 1.79 1.93 1xxsA1 LYS 7 HG2 -0.09 -0.03 -0.10 -0.04 1.46 1.20 1xxsA1 LYS 7 HG3 -0.20 -0.03 0.03 -0.04 1.46 1.22 1xxsA1 LYS 7 HD2 -0.17 -0.01 -0.02 -0.04 1.69 1.45 1xxsA1 LYS 7 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 1xxsA1 LYS 7 HE2 -0.14 -0.01 -0.05 -0.04 2.99 2.75 1xxsA1 LYS 7 HE3 -0.13 -0.01 -0.03 -0.04 2.99 2.78 1xxsA1 MET 8 H -0.10 0.61 -0.19 -0.55 8.47 8.24 1xxsA1 MET 8 HA -0.08 -0.02 0.30 -0.75 4.52 3.96 1xxsA1 MET 8 HB2 -0.15 0.17 0.12 -0.04 2.15 2.26 1xxsA1 MET 8 HB3 -0.14 -0.06 -0.06 -0.04 2.03 1.73 1xxsA1 MET 8 HG2 -0.63 -0.08 -0.05 -0.04 2.63 1.82 1xxsA1 MET 8 HG3 -0.47 0.19 -0.04 -0.04 2.56 2.21 1xxsA1 MET 8 HE3 -0.57 -0.00 -0.12 -0.04 2.10 1.37 1xxsA1 ILE 9 H -0.12 0.54 -0.19 -0.55 8.25 7.93 1xxsA1 ILE 9 HA -0.13 0.01 0.41 -0.75 4.18 3.71 1xxsA1 ILE 9 HB -0.08 0.09 0.12 -0.04 1.89 1.98 1xxsA1 ILE 9 HG12 -0.28 -0.03 -0.06 -0.04 1.49 1.07 1xxsA1 ILE 9 HG13 -0.18 0.09 0.02 -0.04 1.21 1.10 1xxsA1 ILE 9 HG23 -0.07 0.00 -0.17 -0.04 0.93 0.65 1xxsA1 ILE 9 HD13 -0.20 -0.02 -0.13 -0.04 0.88 0.49 1xxsA1 LEU 10 H -0.10 0.52 -0.12 -0.55 8.37 8.13 1xxsA1 LEU 10 HA -0.05 0.12 0.43 -0.75 4.35 4.10 1xxsA1 LEU 10 HB2 -0.08 -0.04 0.13 -0.04 1.64 1.61 1xxsA1 LEU 10 HB3 -0.13 0.12 0.17 -0.04 1.64 1.75 1xxsA1 LEU 10 HG -0.12 0.02 -0.29 -0.04 1.64 1.20 1xxsA1 LEU 10 HD13 -0.06 -0.04 -0.23 -0.04 0.93 0.56 1xxsA1 LEU 10 HD23 -0.10 -0.03 -0.05 -0.04 0.89 0.68 1xxsA1 GLN 11 H -0.19 0.69 -0.14 -0.55 8.47 8.28 1xxsA1 GLN 11 HA -0.34 0.01 0.49 -0.75 4.36 3.76 1xxsA1 GLN 11 HB2 -0.31 0.06 0.11 -0.04 2.15 1.97 1xxsA1 GLN 11 HB3 -1.39 -0.08 -0.03 -0.04 2.02 0.48 1xxsA1 GLN 11 HG2 -0.67 -0.07 -0.02 -0.04 2.40 1.61 1xxsA1 GLN 11 HG3 -0.31 0.34 0.07 -0.04 2.39 2.45 1xxsA1 GLN 11 HE21 -0.27 -0.06 -0.09 -0.04 6.97 6.50 1xxsA1 GLN 11 HE22 -0.67 -0.01 -0.05 -0.04 7.69 6.92 1xxsA1 GLU 12 H -0.05 0.60 -0.05 -0.55 8.60 8.56 1xxsA1 GLU 12 HA 0.18 0.04 0.33 -0.75 4.29 4.09 1xxsA1 GLU 12 HB2 -0.02 0.03 0.10 -0.04 2.09 2.15 1xxsA1 GLU 12 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.90 1xxsA1 GLU 12 HG2 0.14 -0.01 -0.03 -0.04 2.34 2.39 1xxsA1 GLU 12 HG3 0.03 -0.14 -0.24 -0.04 2.34 1.94 1xxsA1 THR 13 H -0.02 0.55 -0.04 -0.55 8.28 8.22 1xxsA1 THR 13 HA 0.01 0.18 0.79 -0.75 4.39 4.60 1xxsA1 THR 13 HB 0.02 -0.05 0.02 -0.04 4.32 4.27 1xxsA1 THR 13 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.02 1xxsA1 GLY 15 H -0.03 0.56 -0.05 -0.55 8.43 8.36 1xxsA1 GLY 15 HA2 -0.04 0.06 0.34 -0.51 4.01 3.86 1xxsA1 GLY 15 HA3 -0.02 0.06 0.58 -0.51 4.01 4.12 1xxsA1 LYS 16 H -0.02 0.10 -0.29 -0.55 8.42 7.65 1xxsA1 LYS 16 HA -0.08 0.14 0.67 -0.75 4.32 4.29 1xxsA1 LYS 16 HB2 -0.01 -0.02 -0.17 -0.04 1.87 1.62 1xxsA1 LYS 16 HB3 -0.21 -0.03 -0.13 -0.04 1.79 1.38 1xxsA1 LYS 16 HG2 -0.09 0.18 -0.31 -0.04 1.46 1.19 1xxsA1 LYS 16 HG3 -0.22 -0.01 -0.11 -0.04 1.46 1.08 1xxsA1 LYS 16 HD2 -0.32 -0.02 -0.06 -0.04 1.69 1.25 1xxsA1 LYS 16 HD3 -0.21 -0.07 -0.05 -0.04 1.68 1.31 1xxsA1 LYS 16 HE2 -0.09 0.00 -0.11 -0.04 2.99 2.75 1xxsA1 LYS 16 HE3 -0.09 0.14 -0.23 -0.04 2.99 2.77 1xxsA1 ASN 17 H -0.07 0.14 0.09 -0.55 8.53 8.15 1xxsA1 ASN 17 HA -0.03 0.13 0.42 -0.75 4.76 4.53 1xxsA1 ASN 17 HB2 -0.03 0.11 0.15 -0.04 2.88 3.08 1xxsA1 ASN 17 HB3 -0.04 -0.06 0.19 -0.04 2.79 2.84 1xxsA1 ASN 17 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1xxsA1 ASN 17 HD22 0.01 0.08 0.04 -0.04 7.74 7.82 1xxsA1 PRO 18 HA 0.19 0.11 0.20 -0.51 4.44 4.43 1xxsA1 PRO 18 HB2 0.05 0.01 -0.09 -0.04 2.28 2.22 1xxsA1 PRO 18 HB3 0.04 0.06 0.05 -0.04 2.02 2.14 1xxsA1 PRO 18 HG2 -0.01 -0.07 0.09 -0.04 2.03 2.00 1xxsA1 PRO 18 HG3 -0.05 0.30 0.13 -0.04 2.03 2.37 1xxsA1 PRO 18 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 1xxsA1 PRO 18 HD3 -0.03 0.31 0.27 -0.04 3.65 4.17 1xxsA1 ALA 19 H 0.03 0.13 -0.12 -0.55 8.40 7.89 1xxsA1 ALA 19 HA 0.07 0.12 0.50 -0.75 4.34 4.28 1xxsA1 ALA 19 HB3 0.05 0.02 0.05 -0.04 1.41 1.50 1xxsA1 LYS 20 H 0.02 0.02 -0.22 -0.55 8.42 7.69 1xxsA1 LYS 20 HA 0.10 0.08 0.27 -0.75 4.32 4.02 1xxsA1 LYS 20 HB2 0.06 -0.02 0.06 -0.04 1.87 1.92 1xxsA1 LYS 20 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 1xxsA1 LYS 20 HG2 -0.03 0.05 -0.26 -0.04 1.46 1.18 1xxsA1 LYS 20 HG3 0.15 0.01 -0.03 -0.04 1.46 1.54 1xxsA1 LYS 20 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.68 1xxsA1 LYS 20 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.60 1xxsA1 LYS 20 HE2 0.05 0.01 -0.05 -0.04 2.99 2.97 1xxsA1 LYS 20 HE3 0.07 0.00 -0.02 -0.04 2.99 3.00 1xxsA1 SER 21 H -0.13 0.62 -0.14 -0.55 8.46 8.28 1xxsA1 SER 21 HA -0.19 0.08 0.42 -0.75 4.49 4.05 1xxsA1 SER 21 HB2 -0.48 0.11 -0.11 -0.04 3.95 3.43 1xxsA1 SER 21 HB3 -1.21 -0.02 -0.15 -0.04 3.93 2.50 1xxsA1 TYR 22 H -0.03 0.48 -0.23 -0.55 8.29 7.97 1xxsA1 TYR 22 HA 0.12 0.18 0.97 -0.75 4.56 5.08 1xxsA1 TYR 22 HB2 -0.02 0.10 -0.03 -0.04 3.06 3.07 1xxsA1 TYR 22 HB3 -0.02 -0.07 0.04 -0.04 2.98 2.89 1xxsA1 TYR 22 HD2 -0.15 -0.02 -0.08 -0.04 7.15 6.86 1xxsA1 TYR 22 HE2 -0.14 -0.03 -0.14 -0.04 6.85 6.49 1xxsA1 GLY 23 H 0.06 0.54 0.04 -0.55 8.43 8.52 1xxsA1 GLY 23 HA2 0.09 -0.06 0.25 -0.51 4.01 3.78 1xxsA1 GLY 23 HA3 0.08 0.01 0.39 -0.51 4.01 3.99 1xxsA1 VAL 24 H 0.02 0.14 -0.33 -0.55 8.24 7.52 1xxsA1 VAL 24 HA 0.01 0.26 0.60 -0.75 4.13 4.25 1xxsA1 VAL 24 HB -0.15 -0.06 0.19 -0.04 2.12 2.06 1xxsA1 VAL 24 HG13 -0.19 0.03 -0.05 -0.04 0.97 0.72 1xxsA1 VAL 24 HG23 0.02 0.00 -0.22 -0.04 0.95 0.70 1xxsA1 TYR 25 H 0.17 0.32 -0.26 -0.55 8.29 7.97 1xxsA1 TYR 25 HA -0.06 0.31 0.51 -0.75 4.56 4.55 1xxsA1 TYR 25 HB2 0.00 0.15 0.10 -0.04 3.06 3.26 1xxsA1 TYR 25 HB3 0.14 -0.07 0.12 -0.04 2.98 3.13 1xxsA1 TYR 25 HD2 -0.07 0.05 -0.24 -0.04 7.15 6.85 1xxsA1 TYR 25 HE2 -0.73 -0.12 -0.09 -0.04 6.85 5.86 1xxsA1 GLY 26 H -0.44 0.48 0.30 -0.55 8.43 8.22 1xxsA1 GLY 26 HA2 -0.37 0.00 0.38 -0.51 4.01 3.51 1xxsA1 GLY 26 HA3 -0.04 -0.21 0.26 -0.51 4.01 3.51 1xxsA1 CYS 27 H -0.03 -0.09 0.21 -0.55 8.50 8.04 1xxsA1 CYS 27 HA -0.03 0.26 0.64 -0.75 4.58 4.70 1xxsA1 CYS 27 HB2 -0.02 -0.02 -0.12 -0.04 2.97 2.78 1xxsA1 CYS 27 HB3 0.00 -0.00 -0.12 -0.04 2.97 2.81 1xxsA1 ASN 28 H 0.07 -0.14 0.02 -0.55 8.53 7.94 1xxsA1 ASN 28 HA 0.03 0.50 1.13 -0.75 4.76 5.67 1xxsA1 ASN 28 HB2 0.10 -0.06 0.02 -0.04 2.88 2.90 1xxsA1 ASN 28 HB3 0.07 -0.01 -0.32 -0.04 2.79 2.49 1xxsA1 ASN 28 HD21 0.18 0.54 -0.32 -0.04 7.03 7.39 1xxsA1 ASN 28 HD22 0.09 -0.30 -0.17 -0.04 7.74 7.33 1xxsA1 CYS 29 H 0.12 0.21 0.04 -0.55 8.50 8.32 1xxsA1 CYS 29 HA 0.06 -0.02 0.55 -0.75 4.58 4.42 1xxsA1 CYS 29 HB2 0.28 0.20 0.21 -0.04 2.97 3.62 1xxsA1 CYS 29 HB3 0.20 0.11 0.07 -0.04 2.97 3.31 1xxsA1 GLY 30 H 0.06 0.01 0.12 -0.55 8.43 8.07 1xxsA1 GLY 30 HA2 0.07 -0.17 0.28 -0.51 4.01 3.67 1xxsA1 GLY 30 HA3 0.08 0.23 0.45 -0.51 4.01 4.26 1xxsA1 VAL 31 H 0.06 0.50 0.33 -0.55 8.24 8.58 1xxsA1 VAL 31 HA 0.05 -0.09 0.22 -0.75 4.13 3.56 1xxsA1 VAL 31 HB 0.06 -0.06 0.04 -0.04 2.12 2.12 1xxsA1 VAL 31 HG13 0.07 -0.02 0.07 -0.04 0.97 1.05 1xxsA1 VAL 31 HG23 0.06 0.07 0.09 -0.04 0.95 1.13 1xxsA1 GLY 32 H 0.04 -0.03 0.17 -0.55 8.43 8.07 1xxsA1 GLY 32 HA2 0.03 -0.11 0.27 -0.51 4.01 3.69 1xxsA1 GLY 32 HA3 0.03 0.18 0.44 -0.51 4.01 4.15 1xxsA1 GLY 33 H 0.01 0.08 0.03 -0.55 8.43 8.01 1xxsA1 GLY 33 HA2 -0.01 0.10 0.56 -0.51 4.01 4.15 1xxsA1 GLY 33 HA3 -0.01 -0.06 0.36 -0.51 4.01 3.79 1xxsA1 ARG 34 H -0.05 0.03 0.17 -0.55 8.46 8.06 1xxsA1 ARG 34 HA -0.03 0.23 0.86 -0.75 4.34 4.64 1xxsA1 ARG 34 HB2 -0.14 -0.06 -0.00 -0.04 1.90 1.65 1xxsA1 ARG 34 HB3 -0.24 -0.01 0.06 -0.04 1.80 1.57 1xxsA1 ARG 34 HG2 -0.21 0.08 0.03 -0.04 1.67 1.53 1xxsA1 ARG 34 HG3 -0.15 -0.06 -0.04 -0.04 1.67 1.38 1xxsA1 ARG 34 HD2 -0.80 0.02 -0.02 -0.04 3.22 2.39 1xxsA1 ARG 34 HD3 -0.31 -0.08 -0.14 -0.04 3.22 2.65 1xxsA1 GLY 35 H 0.09 0.28 0.09 -0.55 8.43 8.34 1xxsA1 GLY 35 HA2 0.05 0.02 0.36 -0.51 4.01 3.92 1xxsA1 GLY 35 HA3 0.03 0.08 0.19 -0.51 4.01 3.80 1xxsA1 LYS 36 H 0.04 0.62 0.06 -0.55 8.42 8.58 1xxsA1 LYS 36 HA 0.06 0.03 0.37 -0.75 4.32 4.02 1xxsA1 LYS 36 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 1xxsA1 LYS 36 HB3 0.00 -0.05 0.13 -0.04 1.79 1.83 1xxsA1 LYS 36 HG2 -0.04 -0.05 -0.23 -0.04 1.46 1.10 1xxsA1 LYS 36 HG3 -0.04 0.08 -0.08 -0.04 1.46 1.38 1xxsA1 LYS 36 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1xxsA1 LYS 36 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1xxsA1 LYS 36 HE2 -0.04 0.05 -0.02 -0.04 2.99 2.94 1xxsA1 LYS 36 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1xxsA1 PRO 37 HA 0.01 -0.07 0.40 -0.51 4.44 4.26 1xxsA1 PRO 37 HB2 -0.05 0.03 -0.11 -0.04 2.28 2.11 1xxsA1 PRO 37 HB3 -0.03 -0.01 -0.15 -0.04 2.02 1.79 1xxsA1 PRO 37 HG2 -0.15 0.03 0.07 -0.04 2.03 1.93 1xxsA1 PRO 37 HG3 -0.34 0.04 0.07 -0.04 2.03 1.76 1xxsA1 PRO 37 HD2 -0.13 0.06 0.23 -0.04 3.68 3.80 1xxsA1 PRO 37 HD3 -0.11 0.25 0.22 -0.04 3.65 3.97 1xxsA1 LYS 38 H -0.07 -0.04 0.22 -0.55 8.42 7.97 1xxsA1 LYS 38 HA -0.17 0.19 0.51 -0.75 4.32 4.11 1xxsA1 LYS 38 HB2 -0.34 -0.15 0.19 -0.04 1.87 1.53 1xxsA1 LYS 38 HB3 -0.86 0.02 0.03 -0.04 1.79 0.95 1xxsA1 LYS 38 HG2 -0.31 0.06 0.05 -0.04 1.46 1.21 1xxsA1 LYS 38 HG3 -0.80 -0.02 0.06 -0.04 1.46 0.67 1xxsA1 LYS 38 HD2 -0.61 0.00 0.00 -0.04 1.69 1.05 1xxsA1 LYS 38 HD3 -0.43 0.00 0.07 -0.04 1.68 1.28 1xxsA1 LYS 38 HE2 -0.16 0.07 -0.08 -0.04 2.99 2.78 1xxsA1 LYS 38 HE3 -0.18 0.03 -0.04 -0.04 2.99 2.76 1xxsA1 ASP 39 H 0.03 0.09 0.07 -0.55 8.40 8.04 1xxsA1 ASP 39 HA 0.05 0.25 0.54 -0.75 4.63 4.72 1xxsA1 ASP 39 HB2 0.13 -0.02 0.20 -0.04 2.71 2.98 1xxsA1 ASP 39 HB3 0.23 0.26 -0.16 -0.04 2.70 2.98 1xxsA1 ALA 40 H 0.06 0.27 0.14 -0.55 8.40 8.32 1xxsA1 ALA 40 HA 0.01 0.13 0.41 -0.75 4.34 4.13 1xxsA1 ALA 40 HB3 0.02 0.05 0.09 -0.04 1.41 1.54 1xxsA1 THR 41 H 0.08 0.14 -0.12 -0.55 8.28 7.83 1xxsA1 THR 41 HA -0.01 0.15 0.33 -0.75 4.39 4.11 1xxsA1 THR 41 HB 0.05 -0.13 0.03 -0.04 4.32 4.23 1xxsA1 THR 41 HG23 -0.35 0.02 -0.19 -0.04 1.22 0.67 1xxsA1 ASP 42 H 0.15 -0.00 -0.36 -0.55 8.40 7.65 1xxsA1 ASP 42 HA 0.14 0.14 0.32 -0.75 4.63 4.48 1xxsA1 ASP 42 HB2 0.19 0.01 0.15 -0.04 2.71 3.02 1xxsA1 ASP 42 HB3 0.05 0.01 0.17 -0.04 2.70 2.89 1xxsA1 ARG 43 H 0.03 0.41 -0.27 -0.55 8.46 8.08 1xxsA1 ARG 43 HA 0.00 0.03 0.43 -0.75 4.34 4.05 1xxsA1 ARG 43 HB2 -0.04 0.04 0.08 -0.04 1.90 1.94 1xxsA1 ARG 43 HB3 -0.02 0.12 0.15 -0.04 1.80 2.01 1xxsA1 ARG 43 HG2 -0.05 0.01 -0.11 -0.04 1.67 1.48 1xxsA1 ARG 43 HG3 -0.17 -0.02 0.06 -0.04 1.67 1.50 1xxsA1 ARG 43 HD2 -0.06 0.00 -0.03 -0.04 3.22 3.09 1xxsA1 ARG 43 HD3 -0.13 0.01 -0.02 -0.04 3.22 3.05 1xxsA1 CYS 44 H 0.00 0.55 -0.12 -0.55 8.50 8.38 1xxsA1 CYS 44 HA 0.00 0.01 0.49 -0.75 4.58 4.32 1xxsA1 CYS 44 HB2 -0.07 0.25 0.11 -0.04 2.97 3.21 1xxsA1 CYS 44 HB3 -0.09 -0.03 0.03 -0.04 2.97 2.84 1xxsA1 CYS 45 H 0.02 0.31 -0.38 -0.55 8.50 7.90 1xxsA1 CYS 45 HA 0.00 0.01 0.26 -0.75 4.58 4.09 1xxsA1 CYS 45 HB2 0.07 0.03 -0.08 -0.04 2.97 2.95 1xxsA1 CYS 45 HB3 0.04 0.25 -0.38 -0.04 2.97 2.84 1xxsA1 TYR 46 H 0.17 0.46 -0.03 -0.55 8.29 8.34 1xxsA1 TYR 46 HA -0.01 0.06 0.56 -0.75 4.56 4.41 1xxsA1 TYR 46 HB2 -0.00 0.01 0.14 -0.04 3.06 3.17 1xxsA1 TYR 46 HB3 -0.00 0.14 0.22 -0.04 2.98 3.30 1xxsA1 TYR 46 HD2 -0.01 0.12 -0.18 -0.04 7.15 7.03 1xxsA1 TYR 46 HE2 -0.01 -0.05 -0.10 -0.04 6.85 6.66 1xxsA1 VAL 47 H 0.18 0.59 -0.18 -0.55 8.24 8.28 1xxsA1 VAL 47 HA 0.19 -0.01 0.23 -0.75 4.13 3.79 1xxsA1 VAL 47 HB 0.07 0.15 0.19 -0.04 2.12 2.49 1xxsA1 VAL 47 HG13 0.05 -0.02 -0.04 -0.04 0.97 0.92 1xxsA1 VAL 47 HG23 0.10 0.02 0.02 -0.04 0.95 1.05 1xxsA1 HIS 48 H 0.10 0.45 -0.25 -0.55 8.41 8.17 1xxsA1 HIS 48 HA -0.09 0.00 0.41 -0.75 4.63 4.20 1xxsA1 HIS 48 HB2 -0.11 0.04 0.11 -0.04 3.26 3.26 1xxsA1 HIS 48 HB3 -0.16 0.23 0.16 -0.04 3.20 3.39 1xxsA1 HIS 48 HD2 -0.10 0.16 -0.23 -0.04 6.97 6.77 1xxsA1 HIS 48 HE1 -0.31 -0.02 -0.09 -0.04 7.75 7.29 1xxsA1 LYS 49 H -0.12 0.63 -0.04 -0.55 8.42 8.33 1xxsA1 LYS 49 HA -0.42 -0.01 0.58 -0.75 4.32 3.73 1xxsA1 LYS 49 HB2 -0.17 0.10 0.17 -0.04 1.87 1.92 1xxsA1 LYS 49 HB3 -0.15 -0.08 0.02 -0.04 1.79 1.54 1xxsA1 LYS 49 HG2 -0.19 -0.11 0.04 -0.04 1.46 1.16 1xxsA1 LYS 49 HG3 -0.11 0.10 0.10 -0.04 1.46 1.51 1xxsA1 LYS 49 HD2 -0.05 0.05 -0.09 -0.04 1.69 1.56 1xxsA1 LYS 49 HD3 -0.06 -0.18 -0.17 -0.04 1.68 1.22 1xxsA1 LYS 49 HE2 -0.02 -0.14 -0.01 -0.04 2.99 2.79 1xxsA1 LYS 49 HE3 -0.00 -0.20 0.03 -0.04 2.99 2.77 1xxsA1 CYS 50 H -0.15 0.52 -0.21 -0.55 8.50 8.11 1xxsA1 CYS 50 HA -0.09 0.01 0.56 -0.75 4.58 4.30 1xxsA1 CYS 50 HB2 -0.03 0.17 0.13 -0.04 2.97 3.21 1xxsA1 CYS 50 HB3 -0.02 -0.08 -0.05 -0.04 2.97 2.78 1xxsA1 CYS 51 H -0.06 0.54 -0.10 -0.55 8.50 8.33 1xxsA1 CYS 51 HA 0.01 -0.01 0.51 -0.75 4.58 4.35 1xxsA1 CYS 51 HB2 0.01 0.14 0.18 -0.04 2.97 3.26 1xxsA1 CYS 51 HB3 -0.03 0.17 0.22 -0.04 2.97 3.29 1xxsA1 TYR 52 H -0.01 0.55 -0.14 -0.55 8.29 8.15 1xxsA1 TYR 52 HA -0.09 -0.04 0.44 -0.75 4.56 4.11 1xxsA1 TYR 52 HB2 -0.17 0.21 0.20 -0.04 3.06 3.26 1xxsA1 TYR 52 HB3 -0.09 -0.06 0.02 -0.04 2.98 2.80 1xxsA1 TYR 52 HD2 -0.15 -0.03 -0.04 -0.04 7.15 6.89 1xxsA1 TYR 52 HE2 -0.00 -0.03 -0.10 -0.04 6.85 6.68 1xxsA1 LYS 53 H 0.02 0.31 -0.34 -0.55 8.42 7.86 1xxsA1 LYS 53 HA 0.01 0.00 0.39 -0.75 4.32 3.97 1xxsA1 LYS 53 HB2 -0.02 0.20 0.22 -0.04 1.87 2.22 1xxsA1 LYS 53 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.71 1xxsA1 LYS 53 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 1xxsA1 LYS 53 HG3 -0.05 0.09 0.06 -0.04 1.46 1.52 1xxsA1 LYS 53 HD2 -0.04 -0.05 0.04 -0.04 1.69 1.60 1xxsA1 LYS 53 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.65 1xxsA1 LYS 53 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1xxsA1 LYS 53 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 1xxsA1 LYS 57 H 0.01 0.41 -0.35 -0.55 8.42 7.94 1xxsA1 LYS 57 HA -0.01 0.18 0.82 -0.75 4.32 4.57 1xxsA1 LYS 57 HB2 -0.00 -0.08 0.14 -0.04 1.87 1.89 1xxsA1 LYS 57 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 1xxsA1 LYS 57 HG2 0.00 0.16 -0.05 -0.04 1.46 1.54 1xxsA1 LYS 57 HG3 -0.00 -0.11 -0.02 -0.04 1.46 1.28 1xxsA1 LYS 57 HD2 0.00 -0.08 0.01 -0.04 1.69 1.58 1xxsA1 LYS 57 HD3 0.01 0.10 0.04 -0.04 1.68 1.79 1xxsA1 LYS 57 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.88 1xxsA1 LYS 57 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 1xxsA1 LEU 58 H -0.01 0.37 -0.41 -0.55 8.37 7.77 1xxsA1 LEU 58 HA -0.02 -0.00 0.51 -0.75 4.35 4.07 1xxsA1 LEU 58 HB2 -0.07 0.11 0.10 -0.04 1.64 1.74 1xxsA1 LEU 58 HB3 -0.06 -0.12 -0.03 -0.04 1.64 1.39 1xxsA1 LEU 58 HG -0.02 0.18 0.11 -0.04 1.64 1.86 1xxsA1 LEU 58 HD13 -0.20 -0.03 -0.03 -0.04 0.93 0.64 1xxsA1 LEU 58 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.66 1xxsA1 THR 59 H -0.02 0.18 0.25 -0.55 8.28 8.15 1xxsA1 THR 59 HA -0.02 0.21 0.80 -0.75 4.39 4.63 1xxsA1 THR 59 HB -0.01 -0.05 0.08 -0.04 4.32 4.30 1xxsA1 THR 59 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.09 1xxsA1 GLY 60 H -0.02 0.22 0.13 -0.55 8.43 8.22 1xxsA1 GLY 60 HA2 -0.01 0.03 0.31 -0.51 4.01 3.82 1xxsA1 GLY 60 HA3 -0.01 0.11 0.47 -0.51 4.01 4.07 1xxsA1 CYS 61 H -0.03 0.31 -0.15 -0.55 8.50 8.08 1xxsA1 CYS 61 HA -0.01 0.13 0.63 -0.75 4.58 4.58 1xxsA1 CYS 61 HB2 -0.00 0.01 -0.02 -0.04 2.97 2.92 1xxsA1 CYS 61 HB3 -0.01 -0.00 -0.23 -0.04 2.97 2.69 1xxsA1 ASP 67 H -0.01 0.16 0.10 -0.55 8.40 8.09 1xxsA1 ASP 67 HA -0.05 0.25 0.64 -0.75 4.63 4.72 1xxsA1 ASP 67 HB2 -0.01 0.07 0.03 -0.04 2.71 2.76 1xxsA1 ASP 67 HB3 -0.01 -0.04 0.20 -0.04 2.70 2.82 1xxsA1 PRO 68 HA -0.22 0.13 0.32 -0.51 4.44 4.15 1xxsA1 PRO 68 HB2 -0.40 -0.00 0.06 -0.04 2.28 1.90 1xxsA1 PRO 68 HB3 -1.60 0.07 0.05 -0.04 2.02 0.49 1xxsA1 PRO 68 HG2 -0.33 0.16 0.11 -0.04 2.03 1.93 1xxsA1 PRO 68 HG3 -0.37 0.04 0.04 -0.04 2.03 1.70 1xxsA1 PRO 68 HD2 -0.10 0.07 0.23 -0.04 3.68 3.84 1xxsA1 PRO 68 HD3 -0.11 0.40 0.40 -0.04 3.65 4.30 1xxsA1 LYS 69 H -0.03 0.09 -0.17 -0.55 8.42 7.76 1xxsA1 LYS 69 HA 0.10 0.12 0.42 -0.75 4.32 4.20 1xxsA1 LYS 69 HB2 0.03 -0.02 0.02 -0.04 1.87 1.86 1xxsA1 LYS 69 HB3 0.06 -0.00 0.01 -0.04 1.79 1.82 1xxsA1 LYS 69 HG2 0.13 0.01 -0.06 -0.04 1.46 1.50 1xxsA1 LYS 69 HG3 0.06 0.03 0.02 -0.04 1.46 1.52 1xxsA1 LYS 69 HD2 0.10 -0.04 0.01 -0.04 1.69 1.72 1xxsA1 LYS 69 HD3 0.11 0.10 -0.01 -0.04 1.68 1.83 1xxsA1 LYS 69 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 1xxsA1 LYS 69 HE3 0.06 0.05 -0.01 -0.04 2.99 3.05 1xxsA1 LYS 70 H 0.01 0.08 -0.24 -0.55 8.42 7.71 1xxsA1 LYS 70 HA 0.03 0.15 0.73 -0.75 4.32 4.47 1xxsA1 LYS 70 HB2 0.01 -0.03 0.07 -0.04 1.87 1.87 1xxsA1 LYS 70 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 1xxsA1 LYS 70 HG2 0.02 0.04 -0.05 -0.04 1.46 1.43 1xxsA1 LYS 70 HG3 0.02 -0.07 -0.13 -0.04 1.46 1.24 1xxsA1 LYS 70 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1xxsA1 LYS 70 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 1xxsA1 LYS 70 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1xxsA1 LYS 70 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 1xxsA1 ASP 71 H 0.01 0.53 0.10 -0.55 8.40 8.50 1xxsA1 ASP 71 HA 0.02 -0.01 0.39 -0.75 4.63 4.27 1xxsA1 ASP 71 HB2 0.03 0.16 0.11 -0.04 2.71 2.98 1xxsA1 ASP 71 HB3 0.05 0.09 -0.03 -0.04 2.70 2.77 1xxsA1 ARG 72 H 0.01 0.04 0.25 -0.55 8.46 8.21 1xxsA1 ARG 72 HA -0.09 0.16 0.50 -0.75 4.34 4.15 1xxsA1 ARG 72 HB2 -0.01 -0.05 0.16 -0.04 1.90 1.95 1xxsA1 ARG 72 HB3 -0.04 0.03 0.10 -0.04 1.80 1.84 1xxsA1 ARG 72 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.61 1xxsA1 ARG 72 HG3 -0.02 0.08 0.10 -0.04 1.67 1.78 1xxsA1 ARG 72 HD2 -0.06 -0.00 0.05 -0.04 3.22 3.16 1xxsA1 ARG 72 HD3 -0.06 -0.00 0.03 -0.04 3.22 3.15 1xxsA1 TYR 73 H -0.43 0.28 0.26 -0.55 8.29 7.84 1xxsA1 TYR 73 HA 0.05 0.10 0.45 -0.75 4.56 4.41 1xxsA1 TYR 73 HB2 0.07 -0.11 0.13 -0.04 3.06 3.11 1xxsA1 TYR 73 HB3 0.04 0.08 -0.00 -0.04 2.98 3.07 1xxsA1 TYR 73 HD2 0.12 0.08 -0.40 -0.04 7.15 6.90 1xxsA1 TYR 73 HE2 0.08 0.03 -0.16 -0.04 6.85 6.77 1xxsA1 SER 74 H 0.29 0.13 0.18 -0.55 8.46 8.52 1xxsA1 SER 74 HA 0.13 0.24 1.00 -0.75 4.49 5.11 1xxsA1 SER 74 HB2 0.07 0.08 0.04 -0.04 3.95 4.10 1xxsA1 SER 74 HB3 0.08 0.02 -0.04 -0.04 3.93 3.95 1xxsA1 TYR 75 H 0.01 0.33 0.28 -0.55 8.29 8.36 1xxsA1 TYR 75 HA 0.13 0.14 0.60 -0.75 4.56 4.68 1xxsA1 TYR 75 HB2 0.15 0.08 -0.03 -0.04 3.06 3.22 1xxsA1 TYR 75 HB3 0.29 -0.02 -0.19 -0.04 2.98 3.02 1xxsA1 TYR 75 HD2 0.20 0.06 -0.17 -0.04 7.15 7.19 1xxsA1 TYR 75 HE2 0.06 -0.01 -0.12 -0.04 6.85 6.75 1xxsA1 SER 76 H 0.28 0.54 0.32 -0.55 8.46 9.06 1xxsA1 SER 76 HA -0.04 0.16 0.86 -0.75 4.49 4.72 1xxsA1 SER 76 HB2 0.07 0.01 0.03 -0.04 3.95 4.02 1xxsA1 SER 76 HB3 0.05 0.01 -0.15 -0.04 3.93 3.80 1xxsA1 TRP 77 H 0.24 0.21 0.10 -0.55 7.97 7.97 1xxsA1 TRP 77 HA 0.11 0.26 0.74 -0.75 4.62 4.97 1xxsA1 TRP 77 HB2 0.06 0.02 -0.01 -0.04 3.23 3.26 1xxsA1 TRP 77 HB3 0.01 -0.02 0.22 -0.04 3.23 3.40 1xxsA1 TRP 77 HD1 0.01 -0.01 -0.00 -0.04 7.22 7.18 1xxsA1 TRP 77 HE1 0.01 0.03 -0.03 -0.04 10.20 10.17 1xxsA1 TRP 77 HE3 0.12 0.01 -0.27 -0.04 7.59 7.41 1xxsA1 TRP 77 HZ2 0.01 0.05 -0.03 -0.04 7.44 7.43 1xxsA1 TRP 77 HZ3 0.03 0.00 -0.29 -0.04 7.13 6.83 1xxsA1 TRP 77 HH2 0.01 0.19 -0.16 -0.04 7.19 7.19 1xxsA1 LYS 78 H -0.11 0.96 0.16 -0.55 8.42 8.88 1xxsA1 LYS 78 HA -0.10 0.12 0.87 -0.75 4.32 4.46 1xxsA1 LYS 78 HB2 -0.03 0.08 0.01 -0.04 1.87 1.89 1xxsA1 LYS 78 HB3 -0.06 0.03 -0.06 -0.04 1.79 1.65 1xxsA1 LYS 78 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 1xxsA1 LYS 78 HG3 0.03 -0.07 -0.25 -0.04 1.46 1.13 1xxsA1 LYS 78 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 1xxsA1 LYS 78 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 1xxsA1 LYS 78 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 1xxsA1 LYS 78 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1xxsA1 ASP 79 H -0.21 0.18 0.10 -0.55 8.40 7.93 1xxsA1 ASP 79 HA -0.22 0.03 0.32 -0.75 4.63 4.01 1xxsA1 ASP 79 HB2 -0.14 0.09 -0.24 -0.04 2.71 2.37 1xxsA1 ASP 79 HB3 -0.15 0.05 0.22 -0.04 2.70 2.78 1xxsA1 LYS 80 H -0.95 0.03 -0.34 -0.55 8.42 6.61 1xxsA1 LYS 80 HA -2.78 -0.01 0.12 -0.75 4.32 0.89 1xxsA1 LYS 80 HB2 -0.31 0.16 -0.11 -0.04 1.87 1.57 1xxsA1 LYS 80 HB3 -0.31 0.06 0.13 -0.04 1.79 1.63 1xxsA1 LYS 80 HG2 -0.11 0.00 -0.03 -0.04 1.46 1.28 1xxsA1 LYS 80 HG3 -0.24 -0.11 -0.19 -0.04 1.46 0.88 1xxsA1 LYS 80 HD2 0.07 0.07 -0.01 -0.04 1.69 1.78 1xxsA1 LYS 80 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.69 1xxsA1 LYS 80 HE2 -0.05 -0.05 -0.08 -0.04 2.99 2.76 1xxsA1 LYS 80 HE3 -0.06 0.05 -0.06 -0.04 2.99 2.88 1xxsA1 THR 81 H -0.66 0.11 -0.57 -0.55 8.28 6.62 1xxsA1 THR 81 HA -0.17 0.15 0.82 -0.75 4.39 4.44 1xxsA1 THR 81 HB -0.13 0.03 0.01 -0.04 4.32 4.20 1xxsA1 THR 81 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 1xxsA1 ILE 82 H 0.10 0.18 0.12 -0.55 8.25 8.09 1xxsA1 ILE 82 HA 0.39 0.21 0.75 -0.75 4.18 4.77 1xxsA1 ILE 82 HB 0.08 -0.00 0.17 -0.04 1.89 2.10 1xxsA1 ILE 82 HG12 0.35 0.01 -0.05 -0.04 1.49 1.75 1xxsA1 ILE 82 HG13 0.48 -0.01 -0.08 -0.04 1.21 1.55 1xxsA1 ILE 82 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 1xxsA1 ILE 82 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 1xxsA1 VAL 83 H 0.28 0.64 0.32 -0.55 8.24 8.93 1xxsA1 VAL 83 HA 0.07 0.23 1.04 -0.75 4.13 4.71 1xxsA1 VAL 83 HB 0.10 -0.11 0.10 -0.04 2.12 2.17 1xxsA1 VAL 83 HG13 0.05 0.03 -0.13 -0.04 0.97 0.87 1xxsA1 VAL 83 HG23 0.03 0.03 -0.25 -0.04 0.95 0.73 1xxsA1 CYS 84 H 0.05 0.16 0.08 -0.55 8.50 8.25 1xxsA1 CYS 84 HA 0.16 0.05 0.59 -0.75 4.58 4.64 1xxsA1 CYS 84 HB2 0.01 0.01 0.06 -0.04 2.97 3.01 1xxsA1 CYS 84 HB3 -0.02 -0.02 -0.10 -0.04 2.97 2.79 1xxsA1 GLY 85 H 0.16 0.53 0.36 -0.55 8.43 8.94 1xxsA1 GLY 85 HA2 0.08 0.09 0.19 -0.51 4.01 3.85 1xxsA1 GLY 85 HA3 0.11 0.02 0.23 -0.51 4.01 3.86 1xxsA1 GLU 86 H 0.05 0.12 -0.01 -0.55 8.60 8.22 1xxsA1 GLU 86 HA 0.03 0.31 1.18 -0.75 4.29 5.07 1xxsA1 GLU 86 HB2 0.07 -0.07 -0.06 -0.04 2.09 1.98 1xxsA1 GLU 86 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1xxsA1 GLU 86 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.21 1xxsA1 GLU 86 HG3 0.03 0.10 -0.13 -0.04 2.34 2.30 1xxsA1 ASN 87 H 0.02 0.25 0.15 -0.55 8.53 8.40 1xxsA1 ASN 87 HA 0.01 0.05 0.39 -0.75 4.76 4.46 1xxsA1 ASN 87 HB2 0.02 -0.01 -0.07 -0.04 2.88 2.78 1xxsA1 ASN 87 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 1xxsA1 ASN 87 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 1xxsA1 ASN 87 HD22 0.01 0.01 0.08 -0.04 7.74 7.80 1xxsA1 ASN 88 H 0.02 0.12 0.14 -0.55 8.53 8.26 1xxsA1 ASN 88 HA 0.01 -0.01 0.45 -0.75 4.76 4.45 1xxsA1 ASN 88 HB2 0.02 0.05 0.20 -0.04 2.88 3.11 1xxsA1 ASN 88 HB3 0.02 0.05 0.22 -0.04 2.79 3.04 1xxsA1 ASN 88 HD21 0.01 0.07 0.04 -0.04 7.03 7.12 1xxsA1 ASN 88 HD22 0.02 0.04 0.07 -0.04 7.74 7.83 1xxsA1 SER 89 H -0.00 0.09 0.26 -0.55 8.46 8.27 1xxsA1 SER 89 HA -0.01 0.15 0.25 -0.75 4.49 4.13 1xxsA1 SER 89 HB2 -0.00 0.05 0.16 -0.04 3.95 4.11 1xxsA1 SER 89 HB3 -0.00 -0.05 0.23 -0.04 3.93 4.06 1xxsA1 CYS 90 H -0.01 0.05 -0.11 -0.55 8.50 7.89 1xxsA1 CYS 90 HA -0.03 0.12 0.52 -0.75 4.58 4.44 1xxsA1 CYS 90 HB2 -0.02 0.26 0.15 -0.04 2.97 3.33 1xxsA1 CYS 90 HB3 -0.01 -0.06 -0.09 -0.04 2.97 2.77 1xxsA1 LEU 92 H -0.00 0.15 -0.18 -0.55 8.37 7.79 1xxsA1 LEU 92 HA -0.02 0.09 0.35 -0.75 4.35 4.02 1xxsA1 LEU 92 HB2 0.03 0.13 0.09 -0.04 1.64 1.85 1xxsA1 LEU 92 HB3 0.10 -0.04 0.02 -0.04 1.64 1.67 1xxsA1 LEU 92 HG 0.03 -0.10 -0.00 -0.04 1.64 1.52 1xxsA1 LEU 92 HD13 0.06 0.01 0.07 -0.04 0.93 1.03 1xxsA1 LEU 92 HD23 0.08 0.02 -0.14 -0.04 0.89 0.81 1xxsA1 LYS 93 H -0.02 0.63 -0.28 -0.55 8.42 8.19 1xxsA1 LYS 93 HA -0.07 -0.06 0.43 -0.75 4.32 3.86 1xxsA1 LYS 93 HB2 -0.01 -0.06 -0.30 -0.04 1.87 1.46 1xxsA1 LYS 93 HB3 -0.02 0.15 -0.07 -0.04 1.79 1.81 1xxsA1 LYS 93 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 1xxsA1 LYS 93 HG3 -0.03 0.03 -0.36 -0.04 1.46 1.06 1xxsA1 LYS 93 HD2 -0.03 -0.06 -0.12 -0.04 1.69 1.43 1xxsA1 LYS 93 HD3 -0.02 -0.12 -0.21 -0.04 1.68 1.29 1xxsA1 LYS 93 HE2 0.01 0.12 -0.23 -0.04 2.99 2.85 1xxsA1 LYS 93 HE3 -0.00 -0.00 -0.12 -0.04 2.99 2.83 1xxsA1 GLU 94 H -0.05 0.53 -0.17 -0.55 8.60 8.37 1xxsA1 GLU 94 HA -0.04 0.00 0.35 -0.75 4.29 3.84 1xxsA1 GLU 94 HB2 -0.03 0.09 0.18 -0.04 2.09 2.28 1xxsA1 GLU 94 HB3 -0.02 0.00 0.04 -0.04 1.99 1.97 1xxsA1 GLU 94 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.24 1xxsA1 GLU 94 HG3 -0.02 0.10 0.11 -0.04 2.34 2.49 1xxsA1 LEU 95 H -0.10 0.56 -0.25 -0.55 8.37 8.03 1xxsA1 LEU 95 HA -0.07 0.03 0.33 -0.75 4.35 3.89 1xxsA1 LEU 95 HB2 -0.11 0.03 0.02 -0.04 1.64 1.55 1xxsA1 LEU 95 HB3 -0.16 0.06 0.15 -0.04 1.64 1.65 1xxsA1 LEU 95 HG 0.00 -0.02 -0.27 -0.04 1.64 1.32 1xxsA1 LEU 95 HD13 -0.30 -0.01 0.01 -0.04 0.93 0.59 1xxsA1 LEU 95 HD23 0.09 0.03 -0.12 -0.04 0.89 0.85 1xxsA1 CYS 96 H -0.41 0.67 -0.16 -0.55 8.50 8.05 1xxsA1 CYS 96 HA -0.81 -0.00 0.42 -0.75 4.58 3.44 1xxsA1 CYS 96 HB2 -0.91 0.03 0.10 -0.04 2.97 2.15 1xxsA1 CYS 96 HB3 -0.27 0.13 0.14 -0.04 2.97 2.92 1xxsA1 GLU 97 H -0.12 0.61 -0.26 -0.55 8.60 8.28 1xxsA1 GLU 97 HA -0.05 -0.04 0.43 -0.75 4.29 3.88 1xxsA1 GLU 97 HB2 -0.03 0.13 0.11 -0.04 2.09 2.26 1xxsA1 GLU 97 HB3 -0.02 -0.04 -0.00 -0.04 1.99 1.89 1xxsA1 GLU 97 HG2 -0.05 0.10 -0.01 -0.04 2.34 2.34 1xxsA1 GLU 97 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.19 1xxsA1 CYS 98 H 0.00 0.60 -0.17 -0.55 8.50 8.38 1xxsA1 CYS 98 HA 0.09 0.00 0.49 -0.75 4.58 4.41 1xxsA1 CYS 98 HB2 0.24 0.17 0.13 -0.04 2.97 3.46 1xxsA1 CYS 98 HB3 0.19 -0.03 -0.05 -0.04 2.97 3.04 1xxsA1 ASP 99 H 0.10 0.56 -0.16 -0.55 8.40 8.35 1xxsA1 ASP 99 HA 0.03 0.02 0.40 -0.75 4.63 4.33 1xxsA1 ASP 99 HB2 0.07 0.09 0.12 -0.04 2.71 2.95 1xxsA1 ASP 99 HB3 0.06 -0.08 -0.04 -0.04 2.70 2.59 1xxsA1 LYS 100 H -0.05 0.72 -0.05 -0.55 8.42 8.48 1xxsA1 LYS 100 HA -0.09 -0.03 0.40 -0.75 4.32 3.85 1xxsA1 LYS 100 HB2 -0.07 -0.03 0.04 -0.04 1.87 1.77 1xxsA1 LYS 100 HB3 -0.04 0.11 0.13 -0.04 1.79 1.95 1xxsA1 LYS 100 HG2 -0.02 -0.02 -0.36 -0.04 1.46 1.02 1xxsA1 LYS 100 HG3 -0.01 -0.08 0.03 -0.04 1.46 1.35 1xxsA1 LYS 100 HD2 -0.00 -0.06 -0.07 -0.04 1.69 1.52 1xxsA1 LYS 100 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1xxsA1 LYS 100 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.89 1xxsA1 LYS 100 HE3 0.02 -0.01 0.11 -0.04 2.99 3.07 1xxsA1 ALA 101 H -0.01 0.60 -0.24 -0.55 8.40 8.20 1xxsA1 ALA 101 HA -0.02 -0.02 0.37 -0.75 4.34 3.92 1xxsA1 ALA 101 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 1xxsA1 VAL 102 H -0.07 0.50 -0.19 -0.55 8.24 7.92 1xxsA1 VAL 102 HA -0.12 0.02 0.60 -0.75 4.13 3.88 1xxsA1 VAL 102 HB -0.34 0.07 0.11 -0.04 2.12 1.92 1xxsA1 VAL 102 HG13 -0.65 0.03 -0.01 -0.04 0.97 0.30 1xxsA1 VAL 102 HG23 -0.26 -0.01 -0.15 -0.04 0.95 0.48 1xxsA1 ALA 103 H -0.14 0.58 -0.15 -0.55 8.40 8.14 1xxsA1 ALA 103 HA -0.19 0.00 0.35 -0.75 4.34 3.74 1xxsA1 ALA 103 HB3 -0.10 0.04 -0.08 -0.04 1.41 1.23 1xxsA1 ILE 104 H -0.05 0.59 -0.08 -0.55 8.25 8.15 1xxsA1 ILE 104 HA -0.01 0.05 0.50 -0.75 4.18 3.96 1xxsA1 ILE 104 HB -0.03 0.10 0.17 -0.04 1.89 2.10 1xxsA1 ILE 104 HG12 0.01 -0.01 0.08 -0.04 1.49 1.53 1xxsA1 ILE 104 HG13 0.00 0.01 0.11 -0.04 1.21 1.28 1xxsA1 ILE 104 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.73 1xxsA1 ILE 104 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.79 1xxsA1 CYS 105 H -0.06 0.56 -0.18 -0.55 8.50 8.27 1xxsA1 CYS 105 HA -0.03 -0.01 0.37 -0.75 4.58 4.16 1xxsA1 CYS 105 HB2 -0.04 0.17 0.19 -0.04 2.97 3.25 1xxsA1 CYS 105 HB3 -0.08 0.07 0.21 -0.04 2.97 3.14 1xxsA1 LEU 106 H -0.14 0.65 -0.22 -0.55 8.37 8.12 1xxsA1 LEU 106 HA -0.11 -0.06 0.32 -0.75 4.35 3.75 1xxsA1 LEU 106 HB2 -0.27 0.15 0.12 -0.04 1.64 1.59 1xxsA1 LEU 106 HB3 -0.38 -0.08 -0.03 -0.04 1.64 1.11 1xxsA1 LEU 106 HG -0.31 0.29 0.05 -0.04 1.64 1.62 1xxsA1 LEU 106 HD13 -0.97 -0.03 -0.09 -0.04 0.93 -0.19 1xxsA1 LEU 106 HD23 -0.36 -0.04 -0.03 -0.04 0.89 0.42 1xxsA1 ARG 107 H -0.06 0.53 -0.22 -0.55 8.46 8.17 1xxsA1 ARG 107 HA -0.00 0.02 0.53 -0.75 4.34 4.13 1xxsA1 ARG 107 HB2 -0.00 -0.03 -0.16 -0.04 1.90 1.67 1xxsA1 ARG 107 HB3 -0.00 0.08 0.20 -0.04 1.80 2.03 1xxsA1 ARG 107 HG2 0.01 -0.11 -0.09 -0.04 1.67 1.44 1xxsA1 ARG 107 HG3 0.02 0.19 0.11 -0.04 1.67 1.96 1xxsA1 ARG 107 HD2 0.05 0.01 0.08 -0.04 3.22 3.31 1xxsA1 ARG 107 HD3 0.05 -0.05 0.08 -0.04 3.22 3.25 1xxsA1 GLU 108 H -0.02 0.56 -0.21 -0.55 8.60 8.39 1xxsA1 GLU 108 HA 0.00 0.01 0.20 -0.75 4.29 3.76 1xxsA1 GLU 108 HB2 -0.01 0.15 0.18 -0.04 2.09 2.36 1xxsA1 GLU 108 HB3 -0.00 -0.09 0.06 -0.04 1.99 1.92 1xxsA1 GLU 108 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.30 1xxsA1 GLU 108 HG3 -0.00 0.08 0.05 -0.04 2.34 2.42 1xxsA1 ASN 109 H 0.00 0.32 -0.78 -0.55 8.53 7.53 1xxsA1 ASN 109 HA 0.03 0.10 0.74 -0.75 4.76 4.87 1xxsA1 ASN 109 HB2 0.01 0.22 -0.03 -0.04 2.88 3.04 1xxsA1 ASN 109 HB3 0.04 -0.27 0.01 -0.04 2.79 2.52 1xxsA1 ASN 109 HD21 -0.00 -0.05 -0.07 -0.04 7.03 6.86 1xxsA1 ASN 109 HD22 -0.01 0.42 -0.01 -0.04 7.74 8.09 1xxsA1 LEU 110 H 0.03 0.61 -0.13 -0.55 8.37 8.34 1xxsA1 LEU 110 HA 0.10 -0.02 0.49 -0.75 4.35 4.18 1xxsA1 LEU 110 HB2 0.02 0.15 0.17 -0.04 1.64 1.93 1xxsA1 LEU 110 HB3 0.00 -0.05 0.05 -0.04 1.64 1.61 1xxsA1 LEU 110 HG 0.03 0.19 0.15 -0.04 1.64 1.96 1xxsA1 LEU 110 HD13 -0.01 0.02 0.15 -0.04 0.93 1.05 1xxsA1 LEU 110 HD23 -0.09 -0.05 0.03 -0.04 0.89 0.74 1xxsA1 ASP 111 H 0.04 0.19 -0.40 -0.55 8.40 7.68 1xxsA1 ASP 111 HA 0.03 0.08 0.28 -0.75 4.63 4.27 1xxsA1 ASP 111 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 1xxsA1 ASP 111 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 1xxsA1 THR 112 H 0.07 0.30 -0.42 -0.55 8.28 7.68 1xxsA1 THR 112 HA 0.05 0.25 0.91 -0.75 4.39 4.84 1xxsA1 THR 112 HB 0.05 -0.05 0.18 -0.04 4.32 4.46 1xxsA1 THR 112 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 1xxsA1 TYR 113 H 0.18 0.40 -0.18 -0.55 8.29 8.14 1xxsA1 TYR 113 HA 0.09 -0.12 0.47 -0.75 4.56 4.24 1xxsA1 TYR 113 HB2 -0.00 0.01 0.16 -0.04 3.06 3.19 1xxsA1 TYR 113 HB3 -0.00 0.11 0.13 -0.04 2.98 3.18 1xxsA1 TYR 113 HD2 -0.09 -0.03 -0.23 -0.04 7.15 6.76 1xxsA1 TYR 113 HE2 -0.45 0.04 -0.11 -0.04 6.85 6.27 1xxsA1 ASN 114 H -0.26 0.10 0.17 -0.55 8.53 7.99 1xxsA1 ASN 114 HA -0.12 0.23 1.03 -0.75 4.76 5.15 1xxsA1 ASN 114 HB2 -0.22 0.21 0.02 -0.04 2.88 2.85 1xxsA1 ASN 114 HB3 -0.72 -0.10 0.21 -0.04 2.79 2.13 1xxsA1 ASN 114 HD21 -0.19 0.08 0.04 -0.04 7.03 6.92 1xxsA1 ASN 114 HD22 -0.17 -0.02 0.20 -0.04 7.74 7.71 1xxsA1 LYS 115 H -0.02 0.31 0.15 -0.55 8.42 8.30 1xxsA1 LYS 115 HA 0.08 0.10 0.29 -0.75 4.32 4.04 1xxsA1 LYS 115 HB2 0.00 -0.00 0.14 -0.04 1.87 1.97 1xxsA1 LYS 115 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 1xxsA1 LYS 115 HG2 0.19 0.02 0.04 -0.04 1.46 1.66 1xxsA1 LYS 115 HG3 0.12 0.05 0.04 -0.04 1.46 1.63 1xxsA1 LYS 115 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 1xxsA1 LYS 115 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1xxsA1 LYS 115 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1xxsA1 LYS 115 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 1xxsA1 LYS 116 H -0.25 0.01 -0.52 -0.55 8.42 7.10 1xxsA1 LYS 116 HA -0.12 0.07 0.31 -0.75 4.32 3.83 1xxsA1 LYS 116 HB2 -0.24 -0.01 0.07 -0.04 1.87 1.64 1xxsA1 LYS 116 HB3 -0.64 -0.01 0.02 -0.04 1.79 1.12 1xxsA1 LYS 116 HG2 -0.09 0.03 -0.07 -0.04 1.46 1.28 1xxsA1 LYS 116 HG3 -0.09 0.00 0.03 -0.04 1.46 1.36 1xxsA1 LYS 116 HD2 -0.05 0.01 -0.06 -0.04 1.69 1.56 1xxsA1 LYS 116 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 1xxsA1 LYS 116 HE2 -0.24 -0.02 0.01 -0.04 2.99 2.70 1xxsA1 LYS 116 HE3 -0.68 -0.03 -0.01 -0.04 2.99 2.24 1xxsA1 TYR 117 H -0.56 0.54 -0.17 -0.55 8.29 7.55 1xxsA1 TYR 117 HA -0.32 0.14 0.40 -0.75 4.56 4.03 1xxsA1 TYR 117 HB2 -1.49 0.07 0.10 -0.04 3.06 1.70 1xxsA1 TYR 117 HB3 -0.81 -0.17 0.24 -0.04 2.98 2.20 1xxsA1 TYR 117 HD2 -0.21 0.01 -0.07 -0.04 7.15 6.83 1xxsA1 TYR 117 HE2 -0.07 0.04 -0.05 -0.04 6.85 6.73 1xxsA1 ARG 118 H -0.24 0.46 -0.53 -0.55 8.46 7.60 1xxsA1 ARG 118 HA -0.14 0.02 0.13 -0.75 4.34 3.60 1xxsA1 ARG 118 HB2 -0.08 -0.10 0.10 -0.04 1.90 1.78 1xxsA1 ARG 118 HB3 -0.27 0.10 0.15 -0.04 1.80 1.73 1xxsA1 ARG 118 HG2 -1.59 -0.04 -0.33 -0.04 1.67 -0.33 1xxsA1 ARG 118 HG3 -0.38 0.14 0.04 -0.04 1.67 1.42 1xxsA1 ARG 118 HD2 -0.22 -0.04 -0.01 -0.04 3.22 2.90 1xxsA1 ARG 118 HD3 -0.43 -0.04 -0.08 -0.04 3.22 2.64 1xxsA1 TYR 119 H -0.11 0.15 -0.14 -0.55 8.29 7.63 1xxsA1 TYR 119 HA -0.26 0.25 0.96 -0.75 4.56 4.75 1xxsA1 TYR 119 HB2 -0.04 -0.02 0.19 -0.04 3.06 3.15 1xxsA1 TYR 119 HB3 -0.28 -0.03 0.10 -0.04 2.98 2.73 1xxsA1 TYR 119 HD2 -0.07 0.02 -0.02 -0.04 7.15 7.04 1xxsA1 TYR 119 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.76 1xxsA1 ASN 120 H -0.17 1.03 -0.06 -0.55 8.53 8.79 1xxsA1 ASN 120 HA -0.05 -0.02 0.55 -0.75 4.76 4.48 1xxsA1 ASN 120 HB2 -0.15 -0.03 0.13 -0.04 2.88 2.80 1xxsA1 ASN 120 HB3 -0.10 0.31 0.16 -0.04 2.79 3.12 1xxsA1 ASN 120 HD21 -0.07 -0.08 -0.32 -0.04 7.03 6.52 1xxsA1 ASN 120 HD22 -0.09 0.91 -0.17 -0.04 7.74 8.34 1xxsA1 TYR 121 H 0.04 0.40 0.15 -0.55 8.29 8.32 1xxsA1 TYR 121 HA 0.04 0.12 0.45 -0.75 4.56 4.42 1xxsA1 TYR 121 HB2 0.03 0.01 0.12 -0.04 3.06 3.18 1xxsA1 TYR 121 HB3 0.02 -0.02 0.08 -0.04 2.98 3.02 1xxsA1 TYR 121 HD2 0.03 0.03 0.04 -0.04 7.15 7.21 1xxsA1 TYR 121 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.74 1xxsA1 LEU 122 H 0.06 0.05 -0.37 -0.55 8.37 7.57 1xxsA1 LEU 122 HA 0.06 0.15 0.60 -0.75 4.35 4.40 1xxsA1 LEU 122 HB2 0.01 0.04 -0.03 -0.04 1.64 1.62 1xxsA1 LEU 122 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 1xxsA1 LEU 122 HG 0.07 -0.08 -0.02 -0.04 1.64 1.57 1xxsA1 LEU 122 HD13 0.03 0.01 -0.01 -0.04 0.93 0.91 1xxsA1 LEU 122 HD23 0.05 0.02 -0.08 -0.04 0.89 0.84 1xxsA1 LYS 123 H 0.03 0.34 -0.61 -0.55 8.42 7.63 1xxsA1 LYS 123 HA -0.01 0.02 0.28 -0.75 4.32 3.85 1xxsA1 LYS 123 HB2 0.03 -0.04 -0.00 -0.04 1.87 1.81 1xxsA1 LYS 123 HB3 0.01 -0.01 -0.11 -0.04 1.79 1.64 1xxsA1 LYS 123 HG2 -0.02 0.07 -0.02 -0.04 1.46 1.46 1xxsA1 LYS 123 HG3 -0.02 0.39 0.07 -0.04 1.46 1.85 1xxsA1 LYS 123 HD2 0.02 -0.17 -0.08 -0.04 1.69 1.41 1xxsA1 LYS 123 HD3 0.02 0.06 -0.16 -0.04 1.68 1.56 1xxsA1 LYS 123 HE2 -0.01 -0.10 -0.32 -0.04 2.99 2.52 1xxsA1 LYS 123 HE3 0.03 0.04 -0.13 -0.04 2.99 2.88 1xxsA1 PRO 125 HA 0.02 0.06 0.44 -0.51 4.44 4.45 1xxsA1 PRO 125 HB2 0.02 0.01 -0.06 -0.04 2.28 2.21 1xxsA1 PRO 125 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 1xxsA1 PRO 125 HG2 0.04 0.03 0.03 -0.04 2.03 2.10 1xxsA1 PRO 125 HG3 0.04 0.01 0.03 -0.04 2.03 2.06 1xxsA1 PRO 125 HD2 0.05 0.07 -0.14 -0.04 3.68 3.62 1xxsA1 PRO 125 HD3 0.05 0.12 0.02 -0.04 3.65 3.79 1xxsA1 ALA 126 H 0.01 0.34 -0.52 -0.55 8.40 7.69 1xxsA1 ALA 126 HA 0.01 0.10 0.59 -0.75 4.34 4.28 1xxsA1 ALA 126 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 1xxsA1 CYS 127 H -0.00 0.57 -0.33 -0.55 8.50 8.19 1xxsA1 CYS 127 HA -0.02 -0.04 0.51 -0.75 4.58 4.27 1xxsA1 CYS 127 HB2 -0.00 0.16 0.02 -0.04 2.97 3.11 1xxsA1 CYS 127 HB3 -0.01 -0.06 0.00 -0.04 2.97 2.86 1xxsA1 LYS 128 H -0.01 0.05 0.17 -0.55 8.42 8.08 1xxsA1 LYS 128 HA 0.00 0.06 0.58 -0.75 4.32 4.21 1xxsA1 LYS 128 HB2 -0.01 0.00 0.17 -0.04 1.87 2.00 1xxsA1 LYS 128 HB3 0.00 -0.07 0.10 -0.04 1.79 1.78 1xxsA1 LYS 128 HG2 0.01 -0.02 0.11 -0.04 1.46 1.52 1xxsA1 LYS 128 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.47 1xxsA1 LYS 128 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 1xxsA1 LYS 128 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1xxsA1 LYS 128 HE2 0.01 0.16 -0.02 -0.04 2.99 3.10 1xxsA1 LYS 128 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 1xxsA1 LYS 129 H 0.01 0.06 0.17 -0.55 8.42 8.11 1xxsA1 LYS 129 HA 0.02 0.14 0.37 -0.75 4.32 4.09 1xxsA1 LYS 129 HB2 0.01 -0.07 0.05 -0.04 1.87 1.83 1xxsA1 LYS 129 HB3 0.01 0.07 0.00 -0.04 1.79 1.84 1xxsA1 LYS 129 HG2 0.01 0.11 0.09 -0.04 1.46 1.63 1xxsA1 LYS 129 HG3 0.01 -0.04 0.08 -0.04 1.46 1.46 1xxsA1 LYS 129 HD2 0.01 -0.04 0.02 -0.04 1.69 1.63 1xxsA1 LYS 129 HD3 0.00 0.02 0.04 -0.04 1.68 1.71 1xxsA1 LYS 129 HE2 0.00 0.08 0.04 -0.04 2.99 3.08 1xxsA1 LYS 129 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1xxsA1 ALA 130 H 0.02 0.16 0.06 -0.55 8.40 8.10 1xxsA1 ALA 130 HA 0.14 0.07 0.51 -0.75 4.34 4.31 1xxsA1 ALA 130 HB3 0.08 0.00 -0.16 -0.04 1.41 1.30 1xxsA1 ASP 131 H 0.17 0.06 0.08 -0.55 8.40 8.15 1xxsA1 ASP 131 HA 0.05 0.06 0.52 -0.75 4.63 4.51 1xxsA1 ASP 131 HB2 0.18 -0.02 0.02 -0.04 2.71 2.85 1xxsA1 ASP 131 HB3 0.07 0.06 0.08 -0.04 2.70 2.87 1xxsA1 PRO 132 HA -0.01 0.04 0.40 -0.51 4.44 4.37 1xxsA1 PRO 132 HB2 0.01 0.11 -0.04 -0.04 2.28 2.32 1xxsA1 PRO 132 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1xxsA1 PRO 132 HG2 0.03 0.00 0.03 -0.04 2.03 2.05 1xxsA1 PRO 132 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 1xxsA1 PRO 132 HD2 0.03 0.03 0.23 -0.04 3.68 3.93 1xxsA1 PRO 132 HD3 0.02 0.15 0.17 -0.04 3.65 3.94 1xxsA1 CYS 133 H -0.03 0.11 0.04 -0.55 8.50 8.08 1xxsA1 CYS 133 HA 0.02 0.17 0.39 -0.75 4.58 4.40 1xxsA1 CYS 133 HB2 -0.03 0.01 0.09 -0.04 2.97 3.00 1xxsA1 CYS 133 HB3 -0.02 0.04 0.06 -0.04 2.97 3.01