============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 34 0.900 34.780 32.278 20.361 -99.200 -91.000 TRP 35 1.040 28.775 29.359 25.246 -99.200 -91.000 TRP6 35 1.020 26.636 28.521 24.700 -99.200 -91.000 TYR 36 0.840 29.381 37.223 21.148 -99.200 -91.000 HIS 41 0.900 13.981 47.552 22.803 -99.200 -91.000 TYR 50 0.840 39.554 31.412 21.332 -99.200 -91.000 PHE 62 1.000 26.212 34.723 32.827 -99.200 -91.000 PHE 71 1.000 32.046 23.275 21.753 -99.200 -91.000 PHE 83 1.000 14.972 35.631 34.308 -99.200 -91.000 TYR 86 0.840 22.027 33.850 28.242 -99.200 -91.000 PHE 87 1.000 21.274 34.890 19.690 -99.200 -91.000 TRP 94 1.040 34.767 33.752 6.052 -99.200 -91.000 TRP6 94 1.020 34.121 35.259 7.754 -99.200 -91.000 TYR 96 0.840 34.959 34.274 12.437 -99.200 -91.000 PHE 98 1.000 26.789 35.239 15.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1xL1 ASP 1 HA -0.05 -0.03 0.09 -0.75 4.63 3.88 1j1xL1 ASP 1 HB2 -0.07 -0.02 -0.17 -0.04 2.71 2.41 1j1xL1 ASP 1 HB3 -0.11 0.05 -0.01 -0.04 2.70 2.59 1j1xL1 ILE 2 H -0.06 0.16 -0.01 -0.55 8.25 7.80 1j1xL1 ILE 2 HA -0.02 0.03 0.52 -0.75 4.18 3.95 1j1xL1 ILE 2 HB -0.06 0.02 0.08 -0.04 1.89 1.89 1j1xL1 ILE 2 HG12 -0.02 0.02 -0.06 -0.04 1.49 1.39 1j1xL1 ILE 2 HG13 -0.02 -0.05 -0.06 -0.04 1.21 1.03 1j1xL1 ILE 2 HG23 -0.04 -0.04 -0.20 -0.04 0.93 0.61 1j1xL1 ILE 2 HD13 -0.00 0.02 -0.12 -0.04 0.88 0.74 1j1xL1 VAL 3 H -0.02 0.09 0.22 -0.55 8.24 7.99 1j1xL1 VAL 3 HA -0.02 0.19 0.80 -0.75 4.13 4.34 1j1xL1 VAL 3 HB -0.00 -0.07 0.15 -0.04 2.12 2.15 1j1xL1 VAL 3 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.77 1j1xL1 VAL 3 HG23 -0.01 0.07 -0.08 -0.04 0.95 0.89 1j1xL1 LEU 4 H -0.01 0.29 0.07 -0.55 8.37 8.17 1j1xL1 LEU 4 HA -0.01 0.31 0.91 -0.75 4.35 4.80 1j1xL1 LEU 4 HB2 -0.03 0.05 -0.25 -0.04 1.64 1.37 1j1xL1 LEU 4 HB3 -0.07 -0.05 -0.18 -0.04 1.64 1.30 1j1xL1 LEU 4 HG -0.09 0.04 -0.38 -0.04 1.64 1.16 1j1xL1 LEU 4 HD13 -0.21 -0.02 -0.30 -0.04 0.93 0.36 1j1xL1 LEU 4 HD23 -0.12 0.01 -0.27 -0.04 0.89 0.47 1j1xL1 THR 5 H 0.03 0.80 0.31 -0.55 8.28 8.88 1j1xL1 THR 5 HA 0.04 0.11 1.04 -0.75 4.39 4.83 1j1xL1 THR 5 HB 0.04 -0.00 0.15 -0.04 4.32 4.47 1j1xL1 THR 5 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 1j1xL1 GLN 6 H 0.07 0.10 0.22 -0.55 8.47 8.31 1j1xL1 GLN 6 HA 0.12 0.35 1.06 -0.75 4.36 5.14 1j1xL1 GLN 6 HB2 0.09 -0.10 0.05 -0.04 2.15 2.15 1j1xL1 GLN 6 HB3 0.13 0.16 -0.13 -0.04 2.02 2.14 1j1xL1 GLN 6 HG2 0.14 0.20 0.01 -0.04 2.40 2.70 1j1xL1 GLN 6 HG3 0.06 -0.15 -0.12 -0.04 2.39 2.14 1j1xL1 GLN 6 HE21 0.25 0.35 -0.07 -0.04 6.97 7.45 1j1xL1 GLN 6 HE22 0.37 0.12 -0.15 -0.04 7.69 7.99 1j1xL1 SER 7 H 0.12 0.54 0.28 -0.55 8.46 8.85 1j1xL1 SER 7 HA 0.05 0.00 0.45 -0.75 4.49 4.25 1j1xL1 SER 7 HB2 0.04 -0.04 0.07 -0.04 3.95 3.98 1j1xL1 SER 7 HB3 0.05 0.05 -0.24 -0.04 3.93 3.75 1j1xL1 PRO 8 HA 0.03 0.06 0.41 -0.51 4.44 4.43 1j1xL1 PRO 8 HB2 0.02 0.02 0.18 -0.04 2.28 2.46 1j1xL1 PRO 8 HB3 0.02 0.01 0.16 -0.04 2.02 2.17 1j1xL1 PRO 8 HG2 0.02 0.00 -0.30 -0.04 2.03 1.72 1j1xL1 PRO 8 HG3 0.01 0.03 0.07 -0.04 2.03 2.11 1j1xL1 PRO 8 HD2 0.02 0.11 0.39 -0.04 3.68 4.16 1j1xL1 PRO 8 HD3 0.02 0.09 0.21 -0.04 3.65 3.93 1j1xL1 ALA 9 H 0.03 0.11 0.20 -0.55 8.40 8.19 1j1xL1 ALA 9 HA 0.03 0.27 0.56 -0.75 4.34 4.44 1j1xL1 ALA 9 HB3 0.02 -0.00 0.15 -0.04 1.41 1.54 1j1xL1 THR 10 H 0.02 0.12 -0.02 -0.55 8.28 7.85 1j1xL1 THR 10 HA 0.03 0.24 0.89 -0.75 4.39 4.79 1j1xL1 THR 10 HB 0.01 -0.07 0.00 -0.04 4.32 4.22 1j1xL1 THR 10 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 1j1xL1 LEU 11 H 0.03 0.77 0.29 -0.55 8.37 8.91 1j1xL1 LEU 11 HA 0.01 0.06 0.79 -0.75 4.35 4.46 1j1xL1 LEU 11 HB2 0.01 0.03 -0.23 -0.04 1.64 1.41 1j1xL1 LEU 11 HB3 0.02 -0.00 0.01 -0.04 1.64 1.63 1j1xL1 LEU 11 HG 0.00 -0.00 0.05 -0.04 1.64 1.65 1j1xL1 LEU 11 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 1j1xL1 LEU 11 HD23 0.02 0.01 -0.43 -0.04 0.89 0.45 1j1xL1 SER 12 H 0.01 0.16 0.14 -0.55 8.46 8.22 1j1xL1 SER 12 HA 0.01 0.41 0.89 -0.75 4.49 5.05 1j1xL1 SER 12 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 1j1xL1 SER 12 HB3 -0.02 -0.05 -0.16 -0.04 3.93 3.66 1j1xL1 VAL 13 H 0.08 0.64 0.30 -0.55 8.24 8.70 1j1xL1 VAL 13 HA 0.04 0.12 0.75 -0.75 4.13 4.29 1j1xL1 VAL 13 HB 0.05 0.05 -0.32 -0.04 2.12 1.85 1j1xL1 VAL 13 HG13 0.20 0.01 -0.29 -0.04 0.97 0.85 1j1xL1 VAL 13 HG23 0.02 0.05 -0.17 -0.04 0.95 0.81 1j1xL1 THR 14 H 0.04 0.17 0.12 -0.55 8.28 8.06 1j1xL1 THR 14 HA 0.09 0.15 0.78 -0.75 4.39 4.65 1j1xL1 THR 14 HB 0.02 -0.04 0.11 -0.04 4.32 4.38 1j1xL1 THR 14 HG23 0.03 0.07 -0.03 -0.04 1.22 1.25 1j1xL1 PRO 15 HA 0.01 0.10 0.26 -0.51 4.44 4.30 1j1xL1 PRO 15 HB2 0.05 0.01 0.06 -0.04 2.28 2.35 1j1xL1 PRO 15 HB3 0.02 -0.02 0.04 -0.04 2.02 2.03 1j1xL1 PRO 15 HG2 0.18 0.02 0.06 -0.04 2.03 2.24 1j1xL1 PRO 15 HG3 0.33 0.04 -0.06 -0.04 2.03 2.29 1j1xL1 PRO 15 HD2 0.10 0.09 0.20 -0.04 3.68 4.03 1j1xL1 PRO 15 HD3 0.22 0.18 0.27 -0.04 3.65 4.28 1j1xL1 GLY 16 H -0.05 0.57 0.16 -0.55 8.43 8.57 1j1xL1 GLY 16 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.79 1j1xL1 GLY 16 HA3 -0.02 0.16 0.81 -0.51 4.01 4.45 1j1xL1 ASN 17 H -0.01 0.57 -0.13 -0.55 8.53 8.41 1j1xL1 ASN 17 HA -0.03 0.11 0.74 -0.75 4.76 4.83 1j1xL1 ASN 17 HB2 -0.00 0.04 0.11 -0.04 2.88 2.98 1j1xL1 ASN 17 HB3 -0.02 0.05 0.13 -0.04 2.79 2.90 1j1xL1 ASN 17 HD21 0.00 -0.01 0.02 -0.04 7.03 7.01 1j1xL1 ASN 17 HD22 0.01 -0.19 0.11 -0.04 7.74 7.63 1j1xL1 SER 18 H -0.04 0.15 0.24 -0.55 8.46 8.26 1j1xL1 SER 18 HA -0.10 0.18 1.00 -0.75 4.49 4.82 1j1xL1 SER 18 HB2 -0.06 -0.01 0.11 -0.04 3.95 3.95 1j1xL1 SER 18 HB3 -0.09 0.16 0.17 -0.04 3.93 4.14 1j1xL1 VAL 19 H -0.12 0.48 0.35 -0.55 8.24 8.40 1j1xL1 VAL 19 HA -0.06 0.17 0.79 -0.75 4.13 4.27 1j1xL1 VAL 19 HB -0.07 0.03 0.01 -0.04 2.12 2.05 1j1xL1 VAL 19 HG13 -0.04 0.00 -0.35 -0.04 0.97 0.54 1j1xL1 VAL 19 HG23 -0.15 0.00 -0.19 -0.04 0.95 0.57 1j1xL1 SER 20 H -0.07 0.28 0.18 -0.55 8.46 8.30 1j1xL1 SER 20 HA -0.15 0.30 1.00 -0.75 4.49 4.88 1j1xL1 SER 20 HB2 -0.05 -0.04 0.04 -0.04 3.95 3.86 1j1xL1 SER 20 HB3 -0.06 0.03 -0.08 -0.04 3.93 3.78 1j1xL1 LEU 21 H -0.22 0.80 0.37 -0.55 8.37 8.77 1j1xL1 LEU 21 HA -0.02 0.22 0.99 -0.75 4.35 4.78 1j1xL1 LEU 21 HB2 -0.33 -0.09 0.06 -0.04 1.64 1.24 1j1xL1 LEU 21 HB3 0.03 0.06 -0.01 -0.04 1.64 1.68 1j1xL1 LEU 21 HG -0.32 0.03 -0.14 -0.04 1.64 1.16 1j1xL1 LEU 21 HD13 -0.28 0.00 -0.13 -0.04 0.93 0.48 1j1xL1 LEU 21 HD23 -0.10 0.02 -0.36 -0.04 0.89 0.40 1j1xL1 SER 22 H 0.10 0.65 0.37 -0.55 8.46 9.04 1j1xL1 SER 22 HA 0.23 0.29 1.10 -0.75 4.49 5.35 1j1xL1 SER 22 HB2 0.08 -0.03 0.01 -0.04 3.95 3.97 1j1xL1 SER 22 HB3 0.09 0.10 0.19 -0.04 3.93 4.27 1j1xL1 CYS 23 H 0.33 0.67 0.29 -0.55 8.50 9.24 1j1xL1 CYS 23 HA 0.13 0.18 0.74 -0.75 4.58 4.89 1j1xL1 CYS 23 HB2 -0.00 0.01 -0.22 -0.04 2.97 2.71 1j1xL1 CYS 23 HB3 0.13 -0.01 -0.05 -0.04 2.97 3.00 1j1xL1 ARG 24 H 0.09 0.63 0.28 -0.55 8.46 8.91 1j1xL1 ARG 24 HA 0.16 0.38 1.17 -0.75 4.34 5.30 1j1xL1 ARG 24 HB2 0.08 -0.05 0.02 -0.04 1.90 1.91 1j1xL1 ARG 24 HB3 0.06 -0.01 0.16 -0.04 1.80 1.98 1j1xL1 ARG 24 HG2 0.05 0.09 -0.32 -0.04 1.67 1.45 1j1xL1 ARG 24 HG3 0.05 0.00 -0.00 -0.04 1.67 1.68 1j1xL1 ARG 24 HD2 0.03 0.00 -0.08 -0.04 3.22 3.13 1j1xL1 ARG 24 HD3 0.04 -0.04 -0.05 -0.04 3.22 3.13 1j1xL1 ALA 25 H 0.15 0.61 0.33 -0.55 8.40 8.94 1j1xL1 ALA 25 HA 0.02 0.23 0.90 -0.75 4.34 4.74 1j1xL1 ALA 25 HB3 0.06 -0.02 0.05 -0.04 1.41 1.46 1j1xL1 SER 26 H 0.01 0.41 0.30 -0.55 8.46 8.63 1j1xL1 SER 26 HA 0.02 0.06 0.42 -0.75 4.49 4.23 1j1xL1 SER 26 HB2 0.01 0.02 0.14 -0.04 3.95 4.07 1j1xL1 SER 26 HB3 0.01 0.05 0.21 -0.04 3.93 4.16 1j1xL1 GLN 27 H 0.02 0.17 -0.23 -0.55 8.47 7.88 1j1xL1 GLN 27 HA 0.02 0.11 0.65 -0.75 4.36 4.39 1j1xL1 GLN 27 HB2 0.01 0.04 -0.22 -0.04 2.15 1.94 1j1xL1 GLN 27 HB3 0.01 -0.01 -0.09 -0.04 2.02 1.88 1j1xL1 GLN 27 HG2 0.02 0.03 0.00 -0.04 2.40 2.41 1j1xL1 GLN 27 HG3 0.02 -0.01 0.07 -0.04 2.39 2.43 1j1xL1 GLN 27 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 1j1xL1 GLN 27 HE22 0.02 0.03 -0.04 -0.04 7.69 7.66 1j1xL1 SER 28 H 0.03 0.10 0.07 -0.55 8.46 8.12 1j1xL1 SER 28 HA 0.07 0.15 0.20 -0.75 4.49 4.16 1j1xL1 SER 28 HB2 0.03 0.02 0.09 -0.04 3.95 4.05 1j1xL1 SER 28 HB3 0.03 0.04 0.10 -0.04 3.93 4.07 1j1xL1 ILE 29 H 0.14 0.58 0.30 -0.55 8.25 8.71 1j1xL1 ILE 29 HA 0.04 0.22 0.87 -0.75 4.18 4.55 1j1xL1 ILE 29 HB -0.06 -0.13 0.16 -0.04 1.89 1.82 1j1xL1 ILE 29 HG12 0.15 0.24 0.01 -0.04 1.49 1.85 1j1xL1 ILE 29 HG13 0.08 -0.07 -0.40 -0.04 1.21 0.78 1j1xL1 ILE 29 HG23 -0.02 0.07 -0.16 -0.04 0.93 0.77 1j1xL1 ILE 29 HD13 -0.42 0.01 -0.25 -0.04 0.88 0.18 1j1xL1 GLY 30 H 0.10 0.06 0.10 -0.55 8.43 8.15 1j1xL1 GLY 30 HA2 0.08 0.04 0.39 -0.51 4.01 4.02 1j1xL1 GLY 30 HA3 0.08 0.09 0.51 -0.51 4.01 4.18 1j1xL1 ASN 31 H 0.11 0.19 0.25 -0.55 8.53 8.53 1j1xL1 ASN 31 HA 0.30 0.23 0.75 -0.75 4.76 5.28 1j1xL1 ASN 31 HB2 0.16 0.16 0.12 -0.04 2.88 3.28 1j1xL1 ASN 31 HB3 0.11 -0.03 0.03 -0.04 2.79 2.86 1j1xL1 ASN 31 HD21 -0.09 -0.01 0.01 -0.04 7.03 6.90 1j1xL1 ASN 31 HD22 0.08 0.10 0.08 -0.04 7.74 7.95 1j1xL1 ASN 32 H 0.05 0.48 0.02 -0.55 8.53 8.53 1j1xL1 ASN 32 HA -0.02 0.11 0.58 -0.75 4.76 4.68 1j1xL1 ASN 32 HB2 -0.03 0.12 0.29 -0.04 2.88 3.22 1j1xL1 ASN 32 HB3 -0.00 -0.11 0.09 -0.04 2.79 2.72 1j1xL1 ASN 32 HD21 0.08 -0.01 0.05 -0.04 7.03 7.11 1j1xL1 ASN 32 HD22 0.06 0.34 0.15 -0.04 7.74 8.24 1j1xL1 LEU 33 H -0.43 0.51 -0.14 -0.55 8.37 7.76 1j1xL1 LEU 33 HA -0.74 0.26 0.88 -0.75 4.35 4.00 1j1xL1 LEU 33 HB2 -1.29 -0.04 -0.38 -0.04 1.64 -0.11 1j1xL1 LEU 33 HB3 -0.90 0.01 -0.12 -0.04 1.64 0.59 1j1xL1 LEU 33 HG -1.40 0.02 -0.26 -0.04 1.64 -0.05 1j1xL1 LEU 33 HD13 -0.87 0.02 -0.36 -0.04 0.93 -0.32 1j1xL1 LEU 33 HD23 -0.63 0.02 -0.22 -0.04 0.89 0.02 1j1xL1 HIS 34 H -0.60 0.78 0.38 -0.55 8.41 8.43 1j1xL1 HIS 34 HA -0.19 0.18 0.96 -0.75 4.63 4.82 1j1xL1 HIS 34 HB2 -0.19 0.00 0.01 -0.04 3.26 3.04 1j1xL1 HIS 34 HB3 -0.29 0.11 0.15 -0.04 3.20 3.13 1j1xL1 HIS 34 HD2 -0.35 0.08 -0.23 -0.04 6.97 6.42 1j1xL1 HIS 34 HE1 -1.70 0.05 -0.03 -0.04 7.75 6.02 1j1xL1 TRP 35 H 0.12 0.59 0.32 -0.55 7.97 8.45 1j1xL1 TRP 35 HA 0.10 0.31 1.17 -0.75 4.62 5.44 1j1xL1 TRP 35 HB2 -0.02 -0.08 0.09 -0.04 3.23 3.18 1j1xL1 TRP 35 HB3 0.07 0.06 -0.08 -0.04 3.23 3.25 1j1xL1 TRP 35 HD1 0.00 0.01 -0.22 -0.04 7.22 6.97 1j1xL1 TRP 35 HE1 0.07 0.07 -0.23 -0.04 10.20 10.07 1j1xL1 TRP 35 HE3 0.16 0.07 -0.25 -0.04 7.59 7.53 1j1xL1 TRP 35 HZ2 0.11 -0.00 -0.46 -0.04 7.44 7.05 1j1xL1 TRP 35 HZ3 0.09 0.01 -0.32 -0.04 7.13 6.87 1j1xL1 TRP 35 HH2 0.07 0.03 -0.57 -0.04 7.19 6.68 1j1xL1 TYR 36 H 0.48 0.82 0.40 -0.55 8.29 9.44 1j1xL1 TYR 36 HA 0.12 0.26 1.06 -0.75 4.56 5.25 1j1xL1 TYR 36 HB2 0.27 -0.00 -0.01 -0.04 3.06 3.27 1j1xL1 TYR 36 HB3 0.14 0.01 -0.13 -0.04 2.98 2.96 1j1xL1 TYR 36 HD2 0.11 0.00 -0.44 -0.04 7.15 6.78 1j1xL1 TYR 36 HE2 -0.00 -0.01 -0.20 -0.04 6.85 6.60 1j1xL1 GLN 37 H 0.11 0.61 0.37 -0.55 8.47 9.01 1j1xL1 GLN 37 HA -0.38 0.32 1.03 -0.75 4.36 4.57 1j1xL1 GLN 37 HB2 -0.25 -0.04 -0.02 -0.04 2.15 1.80 1j1xL1 GLN 37 HB3 -0.13 -0.02 0.11 -0.04 2.02 1.95 1j1xL1 GLN 37 HG2 -0.23 -0.04 -0.23 -0.04 2.40 1.86 1j1xL1 GLN 37 HG3 -0.77 0.07 -0.07 -0.04 2.39 1.59 1j1xL1 GLN 37 HE21 0.18 -0.04 -0.07 -0.04 6.97 7.00 1j1xL1 GLN 37 HE22 0.26 0.03 -0.08 -0.04 7.69 7.86 1j1xL1 GLN 38 H -0.17 0.71 0.26 -0.55 8.47 8.73 1j1xL1 GLN 38 HA 0.01 0.19 0.70 -0.75 4.36 4.51 1j1xL1 GLN 38 HB2 0.11 -0.04 -0.22 -0.04 2.15 1.96 1j1xL1 GLN 38 HB3 0.24 -0.07 -0.04 -0.04 2.02 2.11 1j1xL1 GLN 38 HG2 0.04 -0.06 -0.35 -0.04 2.40 1.98 1j1xL1 GLN 38 HG3 0.01 0.21 -0.17 -0.04 2.39 2.39 1j1xL1 GLN 38 HE21 -0.12 -0.10 -0.01 -0.04 6.97 6.70 1j1xL1 GLN 38 HE22 -0.05 0.46 0.12 -0.04 7.69 8.19 1j1xL1 LYS 39 H -0.00 0.23 0.03 -0.55 8.42 8.12 1j1xL1 LYS 39 HA -0.00 0.09 0.86 -0.75 4.32 4.51 1j1xL1 LYS 39 HB2 0.02 0.03 -0.02 -0.04 1.87 1.86 1j1xL1 LYS 39 HB3 0.03 0.02 0.11 -0.04 1.79 1.90 1j1xL1 LYS 39 HG2 -0.01 -0.10 -0.13 -0.04 1.46 1.18 1j1xL1 LYS 39 HG3 0.02 0.01 -0.03 -0.04 1.46 1.43 1j1xL1 LYS 39 HD2 0.02 -0.01 0.07 -0.04 1.69 1.72 1j1xL1 LYS 39 HD3 -0.02 -0.03 -0.20 -0.04 1.68 1.40 1j1xL1 LYS 39 HE2 0.06 -0.13 0.03 -0.04 2.99 2.92 1j1xL1 LYS 39 HE3 0.08 0.28 -0.03 -0.04 2.99 3.28 1j1xL1 SER 40 H -0.03 0.12 0.16 -0.55 8.46 8.16 1j1xL1 SER 40 HA -0.17 0.03 0.41 -0.75 4.49 4.01 1j1xL1 SER 40 HB2 -0.11 0.01 0.10 -0.04 3.95 3.92 1j1xL1 SER 40 HB3 -0.58 0.01 0.04 -0.04 3.93 3.36 1j1xL1 HIS 41 H -0.25 0.11 0.19 -0.55 8.41 7.91 1j1xL1 HIS 41 HA -0.00 -0.02 0.33 -0.75 4.63 4.19 1j1xL1 HIS 41 HB2 0.01 0.22 0.09 -0.04 3.26 3.54 1j1xL1 HIS 41 HB3 0.00 -0.03 0.17 -0.04 3.20 3.30 1j1xL1 HIS 41 HD2 0.01 0.07 -0.17 -0.04 6.97 6.83 1j1xL1 HIS 41 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 1j1xL1 GLU 42 H 0.00 0.40 -0.26 -0.55 8.60 8.19 1j1xL1 GLU 42 HA 0.03 0.13 0.96 -0.75 4.29 4.66 1j1xL1 GLU 42 HB2 0.02 -0.01 -0.05 -0.04 2.09 2.01 1j1xL1 GLU 42 HB3 0.02 0.07 0.03 -0.04 1.99 2.07 1j1xL1 GLU 42 HG2 0.04 0.00 -0.05 -0.04 2.34 2.29 1j1xL1 GLU 42 HG3 0.06 0.13 -0.39 -0.04 2.34 2.10 1j1xL1 SER 43 H 0.01 0.09 0.14 -0.55 8.46 8.15 1j1xL1 SER 43 HA -0.03 0.09 0.56 -0.75 4.49 4.36 1j1xL1 SER 43 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 1j1xL1 SER 43 HB3 -0.01 0.05 0.11 -0.04 3.93 4.03 1j1xL1 PRO 44 HA 0.05 0.24 0.51 -0.51 4.44 4.73 1j1xL1 PRO 44 HB2 -0.14 -0.03 -0.06 -0.04 2.28 2.00 1j1xL1 PRO 44 HB3 -0.09 -0.00 -0.05 -0.04 2.02 1.84 1j1xL1 PRO 44 HG2 -0.28 0.01 0.01 -0.04 2.03 1.73 1j1xL1 PRO 44 HG3 -0.17 0.06 0.00 -0.04 2.03 1.88 1j1xL1 PRO 44 HD2 -0.08 0.06 0.17 -0.04 3.68 3.80 1j1xL1 PRO 44 HD3 -0.09 0.13 0.22 -0.04 3.65 3.87 1j1xL1 ARG 45 H 0.17 0.52 0.35 -0.55 8.46 8.95 1j1xL1 ARG 45 HA 0.11 0.12 0.88 -0.75 4.34 4.69 1j1xL1 ARG 45 HB2 0.03 0.07 -0.05 -0.04 1.90 1.90 1j1xL1 ARG 45 HB3 0.00 -0.05 0.13 -0.04 1.80 1.84 1j1xL1 ARG 45 HG2 -0.02 0.13 -0.25 -0.04 1.67 1.49 1j1xL1 ARG 45 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1j1xL1 ARG 45 HD2 -0.05 -0.04 -0.08 -0.04 3.22 3.02 1j1xL1 ARG 45 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.14 1j1xL1 LEU 46 H 0.05 0.14 0.08 -0.55 8.37 8.10 1j1xL1 LEU 46 HA -0.62 0.11 0.58 -0.75 4.35 3.66 1j1xL1 LEU 46 HB2 -0.22 -0.02 0.03 -0.04 1.64 1.38 1j1xL1 LEU 46 HB3 -0.10 0.00 0.08 -0.04 1.64 1.59 1j1xL1 LEU 46 HG -0.18 0.02 -0.43 -0.04 1.64 1.00 1j1xL1 LEU 46 HD13 -0.58 0.04 -0.07 -0.04 0.93 0.28 1j1xL1 LEU 46 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.58 1j1xL1 LEU 47 H -0.17 0.67 0.42 -0.55 8.37 8.75 1j1xL1 LEU 47 HA -0.14 0.17 0.83 -0.75 4.35 4.46 1j1xL1 LEU 47 HB2 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1j1xL1 LEU 47 HB3 -0.30 -0.01 -0.08 -0.04 1.64 1.20 1j1xL1 LEU 47 HG -0.11 0.07 -0.09 -0.04 1.64 1.47 1j1xL1 LEU 47 HD13 -0.12 -0.01 -0.22 -0.04 0.93 0.54 1j1xL1 LEU 47 HD23 -0.52 0.01 -0.13 -0.04 0.89 0.21 1j1xL1 ILE 48 H 0.02 0.25 0.25 -0.55 8.25 8.21 1j1xL1 ILE 48 HA 0.05 0.33 0.72 -0.75 4.18 4.53 1j1xL1 ILE 48 HB 0.33 -0.14 -0.07 -0.04 1.89 1.97 1j1xL1 ILE 48 HG12 0.04 -0.10 -0.71 -0.04 1.49 0.67 1j1xL1 ILE 48 HG13 0.01 -0.02 -0.39 -0.04 1.21 0.77 1j1xL1 ILE 48 HG23 0.18 0.05 -0.48 -0.04 0.93 0.63 1j1xL1 ILE 48 HD13 0.07 0.06 -0.22 -0.04 0.88 0.75 1j1xL1 LYS 49 H 0.08 0.67 0.13 -0.55 8.42 8.75 1j1xL1 LYS 49 HA 0.13 0.10 0.98 -0.75 4.32 4.78 1j1xL1 LYS 49 HB2 -0.19 -0.04 0.04 -0.04 1.87 1.63 1j1xL1 LYS 49 HB3 -0.08 0.01 -0.12 -0.04 1.79 1.56 1j1xL1 LYS 49 HG2 0.08 0.15 -0.09 -0.04 1.46 1.56 1j1xL1 LYS 49 HG3 0.24 -0.04 -0.19 -0.04 1.46 1.42 1j1xL1 LYS 49 HD2 0.14 -0.03 -0.07 -0.04 1.69 1.69 1j1xL1 LYS 49 HD3 0.02 0.00 -0.08 -0.04 1.68 1.58 1j1xL1 LYS 49 HE2 0.08 0.12 -0.05 -0.04 2.99 3.10 1j1xL1 LYS 49 HE3 0.17 -0.04 -0.05 -0.04 2.99 3.04 1j1xL1 TYR 50 H 0.01 0.10 0.05 -0.55 8.29 7.91 1j1xL1 TYR 50 HA -0.06 0.13 0.52 -0.75 4.56 4.39 1j1xL1 TYR 50 HB2 0.08 0.05 -0.12 -0.04 3.06 3.03 1j1xL1 TYR 50 HB3 0.06 -0.00 0.23 -0.04 2.98 3.23 1j1xL1 TYR 50 HD2 0.05 0.02 -0.12 -0.04 7.15 7.07 1j1xL1 TYR 50 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 1j1xL1 ALA 51 H -0.03 0.69 0.01 -0.55 8.40 8.53 1j1xL1 ALA 51 HA 0.22 0.01 0.25 -0.75 4.34 4.07 1j1xL1 ALA 51 HB3 0.30 0.02 -0.09 -0.04 1.41 1.60 1j1xL1 SER 52 H 0.17 0.47 -0.05 -0.55 8.46 8.50 1j1xL1 SER 52 HA 0.13 0.09 0.82 -0.75 4.49 4.77 1j1xL1 SER 52 HB2 0.08 -0.03 0.21 -0.04 3.95 4.16 1j1xL1 SER 52 HB3 0.11 0.03 -0.18 -0.04 3.93 3.85 1j1xL1 GLN 53 H 0.15 0.42 0.11 -0.55 8.47 8.60 1j1xL1 GLN 53 HA 0.08 0.03 0.70 -0.75 4.36 4.42 1j1xL1 GLN 53 HB2 0.17 0.13 0.15 -0.04 2.15 2.56 1j1xL1 GLN 53 HB3 0.11 0.04 0.04 -0.04 2.02 2.17 1j1xL1 GLN 53 HG2 0.08 -0.02 0.06 -0.04 2.40 2.48 1j1xL1 GLN 53 HG3 0.14 0.04 0.11 -0.04 2.39 2.64 1j1xL1 GLN 53 HE21 -0.07 -0.05 0.01 -0.04 6.97 6.82 1j1xL1 GLN 53 HE22 0.07 0.05 0.07 -0.04 7.69 7.84 1j1xL1 SER 54 H 0.06 0.07 0.24 -0.55 8.46 8.28 1j1xL1 SER 54 HA 0.05 0.17 0.49 -0.75 4.49 4.45 1j1xL1 SER 54 HB2 0.04 -0.08 0.08 -0.04 3.95 3.94 1j1xL1 SER 54 HB3 0.04 0.04 0.04 -0.04 3.93 4.01 1j1xL1 ILE 55 H 0.03 0.31 0.18 -0.55 8.25 8.22 1j1xL1 ILE 55 HA 0.02 0.09 0.85 -0.75 4.18 4.39 1j1xL1 ILE 55 HB -0.01 0.10 0.03 -0.04 1.89 1.97 1j1xL1 ILE 55 HG12 0.01 0.06 -0.39 -0.04 1.49 1.13 1j1xL1 ILE 55 HG13 -0.05 -0.06 -0.61 -0.04 1.21 0.45 1j1xL1 ILE 55 HG23 -0.01 0.05 -0.15 -0.04 0.93 0.78 1j1xL1 ILE 55 HD13 -0.01 0.00 -0.21 -0.04 0.88 0.63 1j1xL1 SER 56 H 0.02 0.12 0.10 -0.55 8.46 8.14 1j1xL1 SER 56 HA 0.02 0.02 0.45 -0.75 4.49 4.22 1j1xL1 SER 56 HB2 0.02 0.00 0.12 -0.04 3.95 4.05 1j1xL1 SER 56 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 1j1xL1 GLY 57 H 0.02 0.11 0.19 -0.55 8.43 8.21 1j1xL1 GLY 57 HA2 0.02 -0.05 0.33 -0.51 4.01 3.81 1j1xL1 GLY 57 HA3 0.01 0.14 0.64 -0.51 4.01 4.30 1j1xL1 ILE 58 H 0.03 0.36 -0.10 -0.55 8.25 7.99 1j1xL1 ILE 58 HA 0.03 0.15 0.79 -0.75 4.18 4.40 1j1xL1 ILE 58 HB 0.03 0.05 0.15 -0.04 1.89 2.08 1j1xL1 ILE 58 HG12 -0.01 -0.03 -0.25 -0.04 1.49 1.16 1j1xL1 ILE 58 HG13 -0.05 0.07 0.10 -0.04 1.21 1.29 1j1xL1 ILE 58 HG23 -0.01 0.04 0.02 -0.04 0.93 0.94 1j1xL1 ILE 58 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.70 1j1xL1 PRO 59 HA 0.08 0.00 0.48 -0.51 4.44 4.48 1j1xL1 PRO 59 HB2 0.23 -0.02 0.06 -0.04 2.28 2.51 1j1xL1 PRO 59 HB3 0.06 -0.00 0.10 -0.04 2.02 2.14 1j1xL1 PRO 59 HG2 0.23 0.03 0.05 -0.04 2.03 2.30 1j1xL1 PRO 59 HG3 0.10 0.05 0.06 -0.04 2.03 2.20 1j1xL1 PRO 59 HD2 0.26 0.10 0.19 -0.04 3.68 4.19 1j1xL1 PRO 59 HD3 0.10 0.24 0.24 -0.04 3.65 4.19 1j1xL1 SER 60 H 0.03 0.10 0.21 -0.55 8.46 8.25 1j1xL1 SER 60 HA 0.05 0.19 0.45 -0.75 4.49 4.43 1j1xL1 SER 60 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 1j1xL1 SER 60 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 1j1xL1 ARG 61 H -0.06 -0.01 -0.34 -0.55 8.46 7.50 1j1xL1 ARG 61 HA -0.11 0.07 0.39 -0.75 4.34 3.93 1j1xL1 ARG 61 HB2 -0.27 0.04 0.10 -0.04 1.90 1.73 1j1xL1 ARG 61 HB3 -0.16 0.01 0.10 -0.04 1.80 1.71 1j1xL1 ARG 61 HG2 -0.21 -0.13 -0.06 -0.04 1.67 1.24 1j1xL1 ARG 61 HG3 -0.80 0.03 -0.25 -0.04 1.67 0.61 1j1xL1 ARG 61 HD2 -0.33 0.07 -0.24 -0.04 3.22 2.67 1j1xL1 ARG 61 HD3 -0.18 0.04 -0.02 -0.04 3.22 3.02 1j1xL1 PHE 62 H 0.08 0.33 -0.49 -0.55 8.34 7.71 1j1xL1 PHE 62 HA -0.10 0.23 0.83 -0.75 4.62 4.83 1j1xL1 PHE 62 HB2 -0.02 0.14 0.07 -0.04 3.15 3.30 1j1xL1 PHE 62 HB3 -0.05 -0.03 -0.10 -0.04 3.06 2.84 1j1xL1 PHE 62 HD2 -0.06 0.09 -0.05 -0.04 7.28 7.22 1j1xL1 PHE 62 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.24 1j1xL1 PHE 62 HZ 0.09 0.00 -0.09 -0.04 7.32 7.29 1j1xL1 SER 63 H -0.02 0.57 0.37 -0.55 8.46 8.83 1j1xL1 SER 63 HA 0.03 0.15 0.71 -0.75 4.49 4.62 1j1xL1 SER 63 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 1j1xL1 SER 63 HB3 -0.01 0.10 -0.19 -0.04 3.93 3.79 1j1xL1 GLY 64 H 0.04 0.24 0.23 -0.55 8.43 8.39 1j1xL1 GLY 64 HA2 -0.08 0.22 1.20 -0.51 4.01 4.84 1j1xL1 GLY 64 HA3 0.09 0.14 0.43 -0.51 4.01 4.16 1j1xL1 SER 65 H 0.15 0.57 0.45 -0.55 8.46 9.08 1j1xL1 SER 65 HA 0.09 0.12 0.76 -0.75 4.49 4.71 1j1xL1 SER 65 HB2 0.02 0.05 -0.22 -0.04 3.95 3.77 1j1xL1 SER 65 HB3 0.03 -0.04 -0.02 -0.04 3.93 3.86 1j1xL1 GLY 66 H 0.03 0.10 0.15 -0.55 8.43 8.17 1j1xL1 GLY 66 HA2 -0.15 -0.01 0.43 -0.51 4.01 3.77 1j1xL1 GLY 66 HA3 -0.21 0.26 1.15 -0.51 4.01 4.71 1j1xL1 SER 67 H -0.58 0.44 0.30 -0.55 8.46 8.07 1j1xL1 SER 67 HA -0.04 0.22 0.50 -0.75 4.49 4.43 1j1xL1 SER 67 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 1j1xL1 SER 67 HB3 -0.02 0.14 -0.14 -0.04 3.93 3.88 1j1xL1 GLY 68 H 0.10 0.54 0.25 -0.55 8.43 8.77 1j1xL1 GLY 68 HA2 0.06 -0.13 0.48 -0.51 4.01 3.91 1j1xL1 GLY 68 HA3 -0.04 0.10 0.60 -0.51 4.01 4.16 1j1xL1 THR 69 H -0.09 0.18 0.32 -0.55 8.28 8.15 1j1xL1 THR 69 HA 0.22 0.21 0.99 -0.75 4.39 5.05 1j1xL1 THR 69 HB 0.06 0.22 0.12 -0.04 4.32 4.68 1j1xL1 THR 69 HG23 0.04 -0.01 -0.40 -0.04 1.22 0.81 1j1xL1 ASP 70 H -0.30 0.22 0.16 -0.55 8.40 7.93 1j1xL1 ASP 70 HA 0.04 0.23 1.06 -0.75 4.63 5.20 1j1xL1 ASP 70 HB2 -0.06 -0.04 0.03 -0.04 2.71 2.60 1j1xL1 ASP 70 HB3 -0.14 -0.03 0.20 -0.04 2.70 2.69 1j1xL1 PHE 71 H 0.29 0.59 0.33 -0.55 8.34 9.00 1j1xL1 PHE 71 HA 0.13 0.22 1.10 -0.75 4.62 5.32 1j1xL1 PHE 71 HB2 0.16 -0.00 -0.02 -0.04 3.15 3.25 1j1xL1 PHE 71 HB3 0.32 0.08 0.01 -0.04 3.06 3.43 1j1xL1 PHE 71 HD2 0.06 0.17 -0.34 -0.04 7.28 7.13 1j1xL1 PHE 71 HE2 -0.00 0.06 -0.45 -0.04 7.38 6.95 1j1xL1 PHE 71 HZ -0.01 0.05 -0.44 -0.04 7.32 6.87 1j1xL1 THR 72 H 0.32 0.68 0.37 -0.55 8.28 9.11 1j1xL1 THR 72 HA 0.20 0.36 1.06 -0.75 4.39 5.27 1j1xL1 THR 72 HB 0.03 -0.07 -0.03 -0.04 4.32 4.21 1j1xL1 THR 72 HG23 -0.06 0.01 -0.23 -0.04 1.22 0.90 1j1xL1 LEU 73 H -0.45 0.62 0.35 -0.55 8.37 8.34 1j1xL1 LEU 73 HA -0.63 0.26 1.02 -0.75 4.35 4.24 1j1xL1 LEU 73 HB2 -3.27 -0.03 -0.05 -0.04 1.64 -1.75 1j1xL1 LEU 73 HB3 -1.34 -0.06 0.10 -0.04 1.64 0.29 1j1xL1 LEU 73 HG -0.40 0.04 -0.33 -0.04 1.64 0.90 1j1xL1 LEU 73 HD13 -0.41 0.05 -0.10 -0.04 0.93 0.42 1j1xL1 LEU 73 HD23 -0.28 -0.02 -0.16 -0.04 0.89 0.39 1j1xL1 SER 74 H -0.21 0.83 0.37 -0.55 8.46 8.90 1j1xL1 SER 74 HA -0.19 0.24 1.19 -0.75 4.49 4.98 1j1xL1 SER 74 HB2 -0.10 0.01 0.04 -0.04 3.95 3.85 1j1xL1 SER 74 HB3 -0.11 -0.00 -0.04 -0.04 3.93 3.73 1j1xL1 ILE 75 H -0.19 0.59 0.27 -0.55 8.25 8.38 1j1xL1 ILE 75 HA -0.37 0.36 0.86 -0.75 4.18 4.27 1j1xL1 ILE 75 HB -0.25 -0.12 0.08 -0.04 1.89 1.56 1j1xL1 ILE 75 HG12 -0.29 0.07 -0.23 -0.04 1.49 1.00 1j1xL1 ILE 75 HG13 -0.26 -0.04 -0.40 -0.04 1.21 0.46 1j1xL1 ILE 75 HG23 -0.55 -0.01 -0.32 -0.04 0.93 0.01 1j1xL1 ILE 75 HD13 -0.30 -0.01 -0.15 -0.04 0.88 0.38 1j1xL1 ASN 76 H -0.23 0.69 0.14 -0.55 8.53 8.59 1j1xL1 ASN 76 HA -0.12 -0.01 0.69 -0.75 4.76 4.56 1j1xL1 ASN 76 HB2 -0.10 0.03 0.04 -0.04 2.88 2.81 1j1xL1 ASN 76 HB3 -0.12 0.00 0.19 -0.04 2.79 2.83 1j1xL1 ASN 76 HD21 -0.05 -0.02 -0.04 -0.04 7.03 6.87 1j1xL1 ASN 76 HD22 -0.06 0.03 -0.03 -0.04 7.74 7.64 1j1xL1 SER 77 H -0.11 0.09 -0.05 -0.55 8.46 7.84 1j1xL1 SER 77 HA -0.08 0.14 -0.10 -0.75 4.49 3.69 1j1xL1 SER 77 HB2 -0.07 -0.06 -0.19 -0.04 3.95 3.59 1j1xL1 SER 77 HB3 -0.10 0.18 0.27 -0.04 3.93 4.24 1j1xL1 VAL 78 H -0.12 0.75 0.02 -0.55 8.24 8.34 1j1xL1 VAL 78 HA -0.23 0.02 0.23 -0.75 4.13 3.39 1j1xL1 VAL 78 HB -0.09 -0.04 -0.06 -0.04 2.12 1.89 1j1xL1 VAL 78 HG13 -0.34 -0.01 -0.29 -0.04 0.97 0.29 1j1xL1 VAL 78 HG23 -0.14 0.04 -0.06 -0.04 0.95 0.75 1j1xL1 GLU 79 H -0.23 0.16 0.14 -0.55 8.60 8.12 1j1xL1 GLU 79 HA -0.11 0.19 0.85 -0.75 4.29 4.47 1j1xL1 GLU 79 HB2 -0.10 -0.02 0.04 -0.04 2.09 1.96 1j1xL1 GLU 79 HB3 -0.07 -0.08 0.12 -0.04 1.99 1.93 1j1xL1 GLU 79 HG2 -0.12 0.21 -0.12 -0.04 2.34 2.26 1j1xL1 GLU 79 HG3 -0.07 -0.01 -0.00 -0.04 2.34 2.21 1j1xL1 THR 80 H -0.05 0.20 0.15 -0.55 8.28 8.03 1j1xL1 THR 80 HA -0.08 0.10 0.39 -0.75 4.39 4.05 1j1xL1 THR 80 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 1j1xL1 THR 80 HG23 0.19 0.02 -0.02 -0.04 1.22 1.36 1j1xL1 GLU 81 H -0.04 0.03 -0.23 -0.55 8.60 7.81 1j1xL1 GLU 81 HA 0.04 0.14 0.41 -0.75 4.29 4.12 1j1xL1 GLU 81 HB2 0.04 0.07 0.10 -0.04 2.09 2.26 1j1xL1 GLU 81 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 1j1xL1 GLU 81 HG2 -0.01 -0.14 -0.06 -0.04 2.34 2.10 1j1xL1 GLU 81 HG3 0.05 0.09 -0.30 -0.04 2.34 2.13 1j1xL1 ASP 82 H -0.23 0.38 -0.62 -0.55 8.40 7.38 1j1xL1 ASP 82 HA 0.16 0.17 0.57 -0.75 4.63 4.78 1j1xL1 ASP 82 HB2 -0.29 0.09 -0.01 -0.04 2.71 2.46 1j1xL1 ASP 82 HB3 0.10 0.00 0.00 -0.04 2.70 2.76 1j1xL1 PHE 83 H -0.16 0.28 -0.19 -0.55 8.34 7.71 1j1xL1 PHE 83 HA 0.13 0.10 0.52 -0.75 4.62 4.61 1j1xL1 PHE 83 HB2 0.05 0.02 0.17 -0.04 3.15 3.36 1j1xL1 PHE 83 HB3 0.05 0.02 0.15 -0.04 3.06 3.24 1j1xL1 PHE 83 HD2 0.04 0.12 -0.18 -0.04 7.28 7.22 1j1xL1 PHE 83 HE2 0.01 -0.01 -0.20 -0.04 7.38 7.14 1j1xL1 PHE 83 HZ 0.00 0.03 -0.15 -0.04 7.32 7.16 1j1xL1 GLY 84 H 0.28 0.45 0.45 -0.55 8.43 9.07 1j1xL1 GLY 84 HA2 0.07 -0.07 0.38 -0.51 4.01 3.87 1j1xL1 GLY 84 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 1j1xL1 MET 85 H -0.08 0.65 0.35 -0.55 8.47 8.84 1j1xL1 MET 85 HA -0.06 0.22 0.99 -0.75 4.52 4.91 1j1xL1 MET 85 HB2 -0.02 0.06 0.14 -0.04 2.15 2.30 1j1xL1 MET 85 HB3 -0.52 -0.01 -0.03 -0.04 2.03 1.43 1j1xL1 MET 85 HG2 -0.01 -0.06 -0.03 -0.04 2.63 2.49 1j1xL1 MET 85 HG3 0.04 -0.01 -0.04 -0.04 2.56 2.51 1j1xL1 MET 85 HE3 -0.19 0.01 -0.13 -0.04 2.10 1.74 1j1xL1 TYR 86 H -0.12 0.45 0.35 -0.55 8.29 8.42 1j1xL1 TYR 86 HA 0.09 0.34 1.10 -0.75 4.56 5.34 1j1xL1 TYR 86 HB2 0.05 0.00 0.13 -0.04 3.06 3.21 1j1xL1 TYR 86 HB3 0.23 -0.03 -0.03 -0.04 2.98 3.10 1j1xL1 TYR 86 HD2 0.06 0.03 -0.14 -0.04 7.15 7.05 1j1xL1 TYR 86 HE2 0.03 0.04 -0.10 -0.04 6.85 6.78 1j1xL1 PHE 87 H 0.41 0.74 0.32 -0.55 8.34 9.25 1j1xL1 PHE 87 HA 0.19 0.08 0.99 -0.75 4.62 5.12 1j1xL1 PHE 87 HB2 0.19 -0.04 -0.02 -0.04 3.15 3.24 1j1xL1 PHE 87 HB3 0.20 0.08 -0.03 -0.04 3.06 3.28 1j1xL1 PHE 87 HD2 0.03 0.08 -0.22 -0.04 7.28 7.12 1j1xL1 PHE 87 HE2 -0.04 0.08 -0.21 -0.04 7.38 7.17 1j1xL1 PHE 87 HZ -0.05 0.00 -0.10 -0.04 7.32 7.13 1j1xL1 CYS 88 H 0.06 0.06 0.20 -0.55 8.50 8.27 1j1xL1 CYS 88 HA -0.57 0.41 1.04 -0.75 4.58 4.71 1j1xL1 CYS 88 HB2 -0.92 0.02 -0.04 -0.04 2.97 1.99 1j1xL1 CYS 88 HB3 -1.93 0.03 -0.09 -0.04 2.97 0.94 1j1xL1 GLN 89 H -0.37 0.51 0.35 -0.55 8.47 8.41 1j1xL1 GLN 89 HA -0.35 0.31 0.97 -0.75 4.36 4.54 1j1xL1 GLN 89 HB2 -0.40 0.01 -0.24 -0.04 2.15 1.48 1j1xL1 GLN 89 HB3 -0.08 -0.08 -0.03 -0.04 2.02 1.78 1j1xL1 GLN 89 HG2 -0.61 0.17 0.00 -0.04 2.40 1.93 1j1xL1 GLN 89 HG3 -1.77 -0.03 -0.18 -0.04 2.39 0.36 1j1xL1 GLN 89 HE21 -0.55 -0.07 -0.18 -0.04 6.97 6.13 1j1xL1 GLN 89 HE22 -0.48 0.33 -0.20 -0.04 7.69 7.29 1j1xL1 GLN 90 H -0.31 0.52 0.35 -0.55 8.47 8.48 1j1xL1 GLN 90 HA -0.39 0.32 1.19 -0.75 4.36 4.73 1j1xL1 GLN 90 HB2 -0.20 -0.05 0.17 -0.04 2.15 2.03 1j1xL1 GLN 90 HB3 -0.27 -0.02 -0.00 -0.04 2.02 1.68 1j1xL1 GLN 90 HG2 -0.12 0.00 -0.04 -0.04 2.40 2.20 1j1xL1 GLN 90 HG3 -0.18 0.05 0.20 -0.04 2.39 2.42 1j1xL1 GLN 90 HE21 -0.02 0.42 0.04 -0.04 6.97 7.37 1j1xL1 GLN 90 HE22 -0.10 0.00 0.16 -0.04 7.69 7.71 1j1xL1 SER 91 H -0.22 0.44 0.30 -0.55 8.46 8.43 1j1xL1 SER 91 HA -0.42 0.23 0.88 -0.75 4.49 4.42 1j1xL1 SER 91 HB2 -0.39 0.01 0.13 -0.04 3.95 3.66 1j1xL1 SER 91 HB3 -0.45 0.02 -0.12 -0.04 3.93 3.34 1j1xL1 ASN 92 H -0.04 0.10 0.13 -0.55 8.53 8.17 1j1xL1 ASN 92 HA 0.08 0.09 0.57 -0.75 4.76 4.74 1j1xL1 ASN 92 HB2 0.00 0.04 0.25 -0.04 2.88 3.13 1j1xL1 ASN 92 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 1j1xL1 ASN 92 HD21 0.04 -0.03 -0.05 -0.04 7.03 6.95 1j1xL1 ASN 92 HD22 0.04 0.07 -0.06 -0.04 7.74 7.75 1j1xL1 ALA 93 H 0.09 0.12 -0.15 -0.55 8.40 7.91 1j1xL1 ALA 93 HA 0.15 0.18 0.82 -0.75 4.34 4.73 1j1xL1 ALA 93 HB3 0.05 0.02 -0.11 -0.04 1.41 1.33 1j1xL1 TRP 94 H 0.25 0.16 0.09 -0.55 7.97 7.93 1j1xL1 TRP 94 HA -0.05 0.03 0.64 -0.75 4.62 4.48 1j1xL1 TRP 94 HB2 -0.09 0.00 0.01 -0.04 3.23 3.12 1j1xL1 TRP 94 HB3 -0.04 0.01 0.08 -0.04 3.23 3.24 1j1xL1 TRP 94 HD1 -0.06 0.00 -0.14 -0.04 7.22 6.98 1j1xL1 TRP 94 HE1 -0.08 0.00 -0.02 -0.04 10.20 10.07 1j1xL1 TRP 94 HE3 -0.95 0.07 0.01 -0.04 7.59 6.67 1j1xL1 TRP 94 HZ2 -0.12 0.02 0.03 -0.04 7.44 7.33 1j1xL1 TRP 94 HZ3 -1.31 0.04 0.06 -0.04 7.13 5.87 1j1xL1 TRP 94 HH2 -0.21 0.03 0.04 -0.04 7.19 7.01 1j1xL1 PRO 95 HA -2.87 -0.06 0.43 -0.51 4.44 1.43 1j1xL1 PRO 95 HB2 -0.84 0.17 0.02 -0.04 2.28 1.59 1j1xL1 PRO 95 HB3 -1.18 -0.03 0.11 -0.04 2.02 0.88 1j1xL1 PRO 95 HG2 -0.35 0.03 0.01 -0.04 2.03 1.68 1j1xL1 PRO 95 HG3 -0.33 0.02 0.07 -0.04 2.03 1.75 1j1xL1 PRO 95 HD2 -0.22 0.09 0.23 -0.04 3.68 3.74 1j1xL1 PRO 95 HD3 -0.33 0.07 0.24 -0.04 3.65 3.59 1j1xL1 TYR 96 H -1.24 0.01 0.20 -0.55 8.29 6.71 1j1xL1 TYR 96 HA -0.20 0.20 0.64 -0.75 4.56 4.44 1j1xL1 TYR 96 HB2 -0.20 -0.08 0.11 -0.04 3.06 2.85 1j1xL1 TYR 96 HB3 -0.24 0.07 0.10 -0.04 2.98 2.87 1j1xL1 TYR 96 HD2 0.11 0.10 -0.01 -0.04 7.15 7.31 1j1xL1 TYR 96 HE2 0.19 0.03 -0.07 -0.04 6.85 6.96 1j1xL1 THR 97 H -0.18 0.20 0.36 -0.55 8.28 8.11 1j1xL1 THR 97 HA -0.12 0.17 0.92 -0.75 4.39 4.61 1j1xL1 THR 97 HB -0.07 0.02 0.11 -0.04 4.32 4.34 1j1xL1 THR 97 HG23 -0.13 0.06 -0.18 -0.04 1.22 0.93 1j1xL1 PHE 98 H 0.13 0.20 0.22 -0.55 8.34 8.34 1j1xL1 PHE 98 HA -0.08 0.23 1.15 -0.75 4.62 5.16 1j1xL1 PHE 98 HB2 -0.11 -0.03 0.09 -0.04 3.15 3.06 1j1xL1 PHE 98 HB3 -0.07 0.13 0.09 -0.04 3.06 3.16 1j1xL1 PHE 98 HD2 -0.11 0.02 -0.11 -0.04 7.28 7.05 1j1xL1 PHE 98 HE2 -0.27 -0.01 -0.14 -0.04 7.38 6.92 1j1xL1 PHE 98 HZ -0.26 -0.01 -0.11 -0.04 7.32 6.89 1j1xL1 GLY 99 H 0.16 0.48 0.32 -0.55 8.43 8.84 1j1xL1 GLY 99 HA2 0.06 0.34 0.67 -0.51 4.01 4.57 1j1xL1 GLY 99 HA3 0.08 -0.11 0.32 -0.51 4.01 3.79 1j1xL1 GLY 100 H 0.10 0.11 0.26 -0.55 8.43 8.35 1j1xL1 GLY 100 HA2 0.15 0.10 0.46 -0.51 4.01 4.20 1j1xL1 GLY 100 HA3 0.10 0.02 0.43 -0.51 4.01 4.04 1j1xL1 GLY 101 H 0.15 -0.14 -0.33 -0.55 8.43 7.56 1j1xL1 GLY 101 HA2 -0.28 0.20 0.46 -0.51 4.01 3.88 1j1xL1 GLY 101 HA3 -0.38 0.12 0.53 -0.51 4.01 3.76 1j1xL1 THR 102 H -0.14 0.46 0.33 -0.55 8.28 8.39 1j1xL1 THR 102 HA 0.02 0.34 0.91 -0.75 4.39 4.90 1j1xL1 THR 102 HB 0.12 -0.09 0.07 -0.04 4.32 4.37 1j1xL1 THR 102 HG23 0.04 -0.02 -0.39 -0.04 1.22 0.82 1j1xL1 LYS 103 H 0.02 0.68 0.30 -0.55 8.42 8.87 1j1xL1 LYS 103 HA 0.05 0.17 0.89 -0.75 4.32 4.68 1j1xL1 LYS 103 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1j1xL1 LYS 103 HB3 0.02 -0.07 0.22 -0.04 1.79 1.92 1j1xL1 LYS 103 HG2 0.04 -0.00 -0.32 -0.04 1.46 1.14 1j1xL1 LYS 103 HG3 0.03 0.02 -0.08 -0.04 1.46 1.39 1j1xL1 LYS 103 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 1j1xL1 LYS 103 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.54 1j1xL1 LYS 103 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.83 1j1xL1 LYS 103 HE3 0.01 0.00 -0.07 -0.04 2.99 2.89 1j1xL1 LEU 104 H 0.20 0.76 0.41 -0.55 8.37 9.20 1j1xL1 LEU 104 HA 0.12 0.27 0.97 -0.75 4.35 4.96 1j1xL1 LEU 104 HB2 0.13 -0.01 -0.03 -0.04 1.64 1.69 1j1xL1 LEU 104 HB3 0.37 0.03 0.21 -0.04 1.64 2.21 1j1xL1 LEU 104 HG 0.36 -0.03 -0.26 -0.04 1.64 1.67 1j1xL1 LEU 104 HD13 0.04 0.04 -0.12 -0.04 0.93 0.85 1j1xL1 LEU 104 HD23 -0.05 0.02 -0.19 -0.04 0.89 0.63 1j1xL1 GLU 105 H 0.09 0.61 0.34 -0.55 8.60 9.09 1j1xL1 GLU 105 HA -0.18 0.13 0.85 -0.75 4.29 4.33 1j1xL1 GLU 105 HB2 -0.19 0.01 0.08 -0.04 2.09 1.95 1j1xL1 GLU 105 HB3 -0.04 0.03 -0.13 -0.04 1.99 1.81 1j1xL1 GLU 105 HG2 -0.00 0.03 -0.17 -0.04 2.34 2.15 1j1xL1 GLU 105 HG3 -0.06 -0.00 -0.21 -0.04 2.34 2.02 1j1xL1 ILE 106 H -0.91 0.11 0.17 -0.55 8.25 7.06 1j1xL1 ILE 106 HA -0.36 0.31 0.62 -0.75 4.18 3.99 1j1xL1 ILE 106 HB -0.94 -0.03 0.14 -0.04 1.89 1.02 1j1xL1 ILE 106 HG12 -0.11 0.28 -0.18 -0.04 1.49 1.44 1j1xL1 ILE 106 HG13 -0.03 0.01 0.16 -0.04 1.21 1.30 1j1xL1 ILE 106 HG23 -0.29 -0.02 0.06 -0.04 0.93 0.65 1j1xL1 ILE 106 HD13 -0.01 -0.03 0.03 -0.04 0.88 0.83 1j1xL1 LYS 107 H -0.04 0.29 -0.04 -0.55 8.42 8.07 1j1xL1 LYS 107 HA -0.05 0.19 0.43 -0.75 4.32 4.14 1j1xL1 LYS 107 HB2 -0.01 -0.03 -0.34 -0.04 1.87 1.45 1j1xL1 LYS 107 HB3 -0.00 -0.02 -0.15 -0.04 1.79 1.57 1j1xL1 LYS 107 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.38 1j1xL1 LYS 107 HG3 -0.02 0.02 -0.03 -0.04 1.46 1.39 1j1xL1 LYS 107 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 1j1xL1 LYS 107 HD3 -0.00 0.10 -0.10 -0.04 1.68 1.63 1j1xL1 LYS 107 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1j1xL1 LYS 107 HE3 0.01 -0.07 -0.08 -0.04 2.99 2.80