============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 5 1.000 -20.798 31.658 19.358 -99.200 -91.000 HIS 6 0.900 -23.519 36.585 12.792 -99.200 -91.000 TYR 21 0.840 -14.661 37.963 17.417 -99.200 -91.000 PHE 23 1.000 -12.556 32.843 7.660 -99.200 -91.000 TYR 24 0.840 -8.536 37.503 16.446 -99.200 -91.000 HIS 27 0.900 -6.129 27.122 19.194 -99.200 -91.000 HIS 47 0.900 -17.693 28.461 21.391 -99.200 -91.000 TYR 51 0.840 -19.600 24.796 20.251 -99.200 -91.000 PHE 63 1.000 -25.237 22.420 11.770 -99.200 -91.000 TYR 66 0.840 -27.835 29.150 22.210 -99.200 -91.000 PHE 68 1.000 -29.438 35.302 23.153 -99.200 -91.000 PHE 98 1.000 -14.986 35.681 20.513 -99.200 -91.000 TYR 105 0.840 -10.952 41.607 16.287 -99.200 -91.000 TYR 109 0.840 -2.489 38.295 16.363 -99.200 -91.000 TYR 111 0.840 -10.307 38.582 7.180 -99.200 -91.000 TYR 112 0.840 -1.517 33.993 12.269 -99.200 -91.000 HIS 116 0.900 0.955 32.006 7.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1aA1 ASN 1 HA 0.04 0.17 0.04 -0.75 4.76 4.25 1j1aA1 ASN 1 HB2 0.04 0.04 0.17 -0.04 2.88 3.09 1j1aA1 ASN 1 HB3 0.03 -0.06 -0.44 -0.04 2.79 2.28 1j1aA1 ASN 1 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 1j1aA1 ASN 1 HD22 0.02 0.06 -0.10 -0.04 7.74 7.68 1j1aA1 LEU 2 H 0.02 0.47 0.24 -0.55 8.37 8.54 1j1aA1 LEU 2 HA 0.23 0.07 0.39 -0.75 4.35 4.29 1j1aA1 LEU 2 HB2 0.06 -0.02 0.16 -0.04 1.64 1.80 1j1aA1 LEU 2 HB3 0.10 -0.01 0.03 -0.04 1.64 1.71 1j1aA1 LEU 2 HG -0.11 0.06 0.18 -0.04 1.64 1.73 1j1aA1 LEU 2 HD13 -0.05 0.00 0.02 -0.04 0.93 0.86 1j1aA1 LEU 2 HD23 0.10 0.00 0.03 -0.04 0.89 0.98 1j1aA1 VAL 3 H 0.07 0.15 -0.11 -0.55 8.24 7.79 1j1aA1 VAL 3 HA 0.08 0.06 0.48 -0.75 4.13 3.99 1j1aA1 VAL 3 HB 0.03 0.02 0.04 -0.04 2.12 2.17 1j1aA1 VAL 3 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 1j1aA1 VAL 3 HG23 0.03 0.01 0.03 -0.04 0.95 0.97 1j1aA1 ASN 4 H 0.00 0.17 -0.30 -0.55 8.53 7.85 1j1aA1 ASN 4 HA 0.14 0.04 0.38 -0.75 4.76 4.57 1j1aA1 ASN 4 HB2 -0.47 0.28 0.06 -0.04 2.88 2.71 1j1aA1 ASN 4 HB3 -0.40 -0.02 -0.02 -0.04 2.79 2.32 1j1aA1 ASN 4 HD21 -0.11 -0.04 0.04 -0.04 7.03 6.89 1j1aA1 ASN 4 HD22 -0.03 -0.03 0.00 -0.04 7.74 7.64 1j1aA1 PHE 5 H 0.29 0.58 -0.19 -0.55 8.34 8.46 1j1aA1 PHE 5 HA 0.08 0.04 0.40 -0.75 4.62 4.39 1j1aA1 PHE 5 HB2 0.20 0.13 0.02 -0.04 3.15 3.46 1j1aA1 PHE 5 HB3 0.11 0.03 0.12 -0.04 3.06 3.28 1j1aA1 PHE 5 HD2 0.03 -0.02 -0.03 -0.04 7.28 7.22 1j1aA1 PHE 5 HE2 -0.22 0.07 -0.05 -0.04 7.38 7.14 1j1aA1 PHE 5 HZ -0.76 0.01 -0.09 -0.04 7.32 6.44 1j1aA1 HIS 6 H 0.24 0.79 0.02 -0.55 8.41 8.92 1j1aA1 HIS 6 HA -0.16 -0.05 0.41 -0.75 4.63 4.08 1j1aA1 HIS 6 HB2 0.02 0.11 0.15 -0.04 3.26 3.50 1j1aA1 HIS 6 HB3 0.04 0.07 0.16 -0.04 3.20 3.42 1j1aA1 HIS 6 HD2 -0.00 0.04 0.04 -0.04 6.97 7.01 1j1aA1 HIS 6 HE1 0.02 0.06 0.00 -0.04 7.75 7.79 1j1aA1 ARG 7 H 0.19 0.56 -0.23 -0.55 8.46 8.43 1j1aA1 ARG 7 HA 0.13 -0.02 0.37 -0.75 4.34 4.07 1j1aA1 ARG 7 HB2 0.24 0.16 0.15 -0.04 1.90 2.41 1j1aA1 ARG 7 HB3 0.21 -0.03 -0.01 -0.04 1.80 1.92 1j1aA1 ARG 7 HG2 0.12 -0.07 0.03 -0.04 1.67 1.71 1j1aA1 ARG 7 HG3 0.14 0.12 0.12 -0.04 1.67 2.01 1j1aA1 ARG 7 HD2 0.10 0.00 -0.06 -0.04 3.22 3.22 1j1aA1 ARG 7 HD3 0.08 -0.01 -0.01 -0.04 3.22 3.24 1j1aA1 MET 8 H 0.11 0.45 -0.27 -0.55 8.47 8.22 1j1aA1 MET 8 HA 0.04 0.03 0.32 -0.75 4.52 4.15 1j1aA1 MET 8 HB2 -0.19 0.16 0.09 -0.04 2.15 2.18 1j1aA1 MET 8 HB3 0.02 0.05 0.08 -0.04 2.03 2.14 1j1aA1 MET 8 HG2 -0.16 -0.03 -0.13 -0.04 2.63 2.27 1j1aA1 MET 8 HG3 -0.60 -0.02 -0.07 -0.04 2.56 1.83 1j1aA1 MET 8 HE3 -0.51 -0.00 -0.14 -0.04 2.10 1.41 1j1aA1 ILE 9 H -0.16 0.61 -0.10 -0.55 8.25 8.05 1j1aA1 ILE 9 HA -0.12 0.02 0.43 -0.75 4.18 3.76 1j1aA1 ILE 9 HB -0.33 0.05 0.17 -0.04 1.89 1.74 1j1aA1 ILE 9 HG12 -0.33 -0.02 -0.01 -0.04 1.49 1.10 1j1aA1 ILE 9 HG13 -0.64 0.22 0.06 -0.04 1.21 0.80 1j1aA1 ILE 9 HG23 -0.13 -0.00 -0.11 -0.04 0.93 0.64 1j1aA1 ILE 9 HD13 -0.79 -0.03 -0.09 -0.04 0.88 -0.08 1j1aA1 LYS 10 H -0.11 0.49 -0.13 -0.55 8.42 8.12 1j1aA1 LYS 10 HA -0.06 0.05 0.32 -0.75 4.32 3.88 1j1aA1 LYS 10 HB2 -0.06 -0.07 0.09 -0.04 1.87 1.78 1j1aA1 LYS 10 HB3 0.01 0.12 0.09 -0.04 1.79 1.97 1j1aA1 LYS 10 HG2 0.02 0.02 -0.18 -0.04 1.46 1.28 1j1aA1 LYS 10 HG3 -0.01 -0.04 -0.13 -0.04 1.46 1.23 1j1aA1 LYS 10 HD2 0.02 -0.08 -0.13 -0.04 1.69 1.45 1j1aA1 LYS 10 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.60 1j1aA1 LYS 10 HE2 0.03 -0.06 -0.06 -0.04 2.99 2.87 1j1aA1 LYS 10 HE3 0.02 0.00 -0.06 -0.04 2.99 2.91 1j1aA1 LEU 11 H 0.02 0.42 -0.36 -0.55 8.37 7.90 1j1aA1 LEU 11 HA 0.03 -0.02 0.40 -0.75 4.35 4.01 1j1aA1 LEU 11 HB2 0.07 0.20 0.21 -0.04 1.64 2.07 1j1aA1 LEU 11 HB3 0.07 0.01 -0.04 -0.04 1.64 1.65 1j1aA1 LEU 11 HG 0.22 -0.08 -0.06 -0.04 1.64 1.68 1j1aA1 LEU 11 HD13 0.07 0.05 0.01 -0.04 0.93 1.02 1j1aA1 LEU 11 HD23 0.10 0.13 -0.02 -0.04 0.89 1.05 1j1aA1 THR 12 H -0.02 0.38 -0.05 -0.55 8.28 8.04 1j1aA1 THR 12 HA -0.00 0.14 0.75 -0.75 4.39 4.53 1j1aA1 THR 12 HB -0.02 -0.09 0.10 -0.04 4.32 4.27 1j1aA1 THR 12 HG23 -0.03 0.06 -0.05 -0.04 1.22 1.16 1j1aA1 THR 13 H -0.02 0.54 0.07 -0.55 8.28 8.32 1j1aA1 THR 13 HA -0.01 0.25 1.10 -0.75 4.39 4.98 1j1aA1 THR 13 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 1j1aA1 THR 13 HG23 0.03 0.00 -0.15 -0.04 1.22 1.07 1j1aA1 GLY 14 H -0.02 0.44 0.05 -0.55 8.43 8.35 1j1aA1 GLY 14 HA2 -0.01 0.13 0.37 -0.51 4.01 3.98 1j1aA1 GLY 14 HA3 -0.02 0.07 0.51 -0.51 4.01 4.06 1j1aA1 LYS 15 H -0.05 0.03 -0.55 -0.55 8.42 7.29 1j1aA1 LYS 15 HA -0.07 0.18 0.73 -0.75 4.32 4.40 1j1aA1 LYS 15 HB2 -0.06 -0.05 -0.19 -0.04 1.87 1.53 1j1aA1 LYS 15 HB3 -0.18 -0.03 -0.07 -0.04 1.79 1.47 1j1aA1 LYS 15 HG2 -0.22 0.01 -0.10 -0.04 1.46 1.11 1j1aA1 LYS 15 HG3 -0.12 0.20 -0.23 -0.04 1.46 1.27 1j1aA1 LYS 15 HD2 -0.30 0.08 -0.03 -0.04 1.69 1.40 1j1aA1 LYS 15 HD3 -0.20 -0.06 -0.11 -0.04 1.68 1.26 1j1aA1 LYS 15 HE2 -1.86 -0.01 -0.06 -0.04 2.99 1.02 1j1aA1 LYS 15 HE3 -0.79 -0.06 -0.07 -0.04 2.99 2.04 1j1aA1 GLU 16 H -0.04 0.19 0.08 -0.55 8.60 8.28 1j1aA1 GLU 16 HA -0.07 0.11 0.57 -0.75 4.29 4.14 1j1aA1 GLU 16 HB2 0.03 -0.02 0.18 -0.04 2.09 2.24 1j1aA1 GLU 16 HB3 0.11 -0.05 0.05 -0.04 1.99 2.06 1j1aA1 GLU 16 HG2 0.02 0.06 0.07 -0.04 2.34 2.44 1j1aA1 GLU 16 HG3 0.06 0.02 0.04 -0.04 2.34 2.41 1j1aA1 ALA 17 H -0.46 0.29 0.15 -0.55 8.40 7.83 1j1aA1 ALA 17 HA 0.07 0.07 0.23 -0.75 4.34 3.95 1j1aA1 ALA 17 HB3 -0.44 0.02 0.07 -0.04 1.41 1.03 1j1aA1 ALA 18 H 0.23 0.11 -0.09 -0.55 8.40 8.10 1j1aA1 ALA 18 HA 0.11 0.07 0.33 -0.75 4.34 4.09 1j1aA1 ALA 18 HB3 0.19 0.01 0.05 -0.04 1.41 1.62 1j1aA1 LEU 19 H 0.13 0.10 -0.16 -0.55 8.37 7.90 1j1aA1 LEU 19 HA 0.30 0.15 0.55 -0.75 4.35 4.59 1j1aA1 LEU 19 HB2 0.13 0.02 0.02 -0.04 1.64 1.76 1j1aA1 LEU 19 HB3 0.26 0.05 0.01 -0.04 1.64 1.92 1j1aA1 LEU 19 HG 0.17 -0.10 -0.02 -0.04 1.64 1.64 1j1aA1 LEU 19 HD13 0.13 0.01 -0.02 -0.04 0.93 1.01 1j1aA1 LEU 19 HD23 0.30 0.02 -0.08 -0.04 0.89 1.09 1j1aA1 SER 20 H -0.01 0.36 -0.13 -0.55 8.46 8.13 1j1aA1 SER 20 HA -0.11 0.08 0.49 -0.75 4.49 4.19 1j1aA1 SER 20 HB2 -0.25 0.01 -0.09 -0.04 3.95 3.58 1j1aA1 SER 20 HB3 -0.77 -0.02 -0.06 -0.04 3.93 3.04 1j1aA1 TYR 21 H 0.03 0.55 -0.09 -0.55 8.29 8.23 1j1aA1 TYR 21 HA 0.00 0.22 1.03 -0.75 4.56 5.06 1j1aA1 TYR 21 HB2 -0.16 0.03 -0.06 -0.04 3.06 2.84 1j1aA1 TYR 21 HB3 -0.20 -0.03 -0.02 -0.04 2.98 2.69 1j1aA1 TYR 21 HD2 -0.60 -0.02 -0.09 -0.04 7.15 6.40 1j1aA1 TYR 21 HE2 -0.59 -0.04 -0.13 -0.04 6.85 6.05 1j1aA1 GLY 22 H 0.01 0.38 0.01 -0.55 8.43 8.29 1j1aA1 GLY 22 HA2 -0.18 -0.11 0.30 -0.51 4.01 3.52 1j1aA1 GLY 22 HA3 -0.44 0.13 0.38 -0.51 4.01 3.57 1j1aA1 PHE 23 H 0.11 0.11 -0.39 -0.55 8.34 7.62 1j1aA1 PHE 23 HA 0.08 0.30 0.89 -0.75 4.62 5.14 1j1aA1 PHE 23 HB2 0.04 0.12 0.08 -0.04 3.15 3.36 1j1aA1 PHE 23 HB3 0.09 -0.02 0.06 -0.04 3.06 3.15 1j1aA1 PHE 23 HD2 0.08 0.08 -0.06 -0.04 7.28 7.34 1j1aA1 PHE 23 HE2 0.12 -0.05 -0.06 -0.04 7.38 7.35 1j1aA1 PHE 23 HZ 0.10 -0.06 -0.06 -0.04 7.32 7.26 1j1aA1 TYR 24 H 0.18 0.24 -0.29 -0.55 8.29 7.87 1j1aA1 TYR 24 HA 0.00 0.23 0.44 -0.75 4.56 4.48 1j1aA1 TYR 24 HB2 -0.08 0.09 0.18 -0.04 3.06 3.20 1j1aA1 TYR 24 HB3 0.03 -0.07 0.08 -0.04 2.98 2.98 1j1aA1 TYR 24 HD2 -0.21 0.08 -0.22 -0.04 7.15 6.75 1j1aA1 TYR 24 HE2 -0.81 -0.11 -0.14 -0.04 6.85 5.75 1j1aA1 GLY 25 H -0.46 0.44 0.24 -0.55 8.43 8.10 1j1aA1 GLY 25 HA2 -0.49 -0.00 0.41 -0.51 4.01 3.41 1j1aA1 GLY 25 HA3 -0.14 -0.25 0.48 -0.51 4.01 3.59 1j1aA1 CYS 26 H -0.04 -0.14 0.26 -0.55 8.50 8.03 1j1aA1 CYS 26 HA -0.03 0.30 0.95 -0.75 4.58 5.05 1j1aA1 CYS 26 HB2 -0.11 -0.10 -0.08 -0.04 2.97 2.63 1j1aA1 CYS 26 HB3 -0.26 0.38 0.12 -0.04 2.97 3.17 1j1aA1 HIS 27 H 0.13 -0.11 0.15 -0.55 8.41 8.03 1j1aA1 HIS 27 HA 0.04 0.32 1.11 -0.75 4.63 5.34 1j1aA1 HIS 27 HB2 0.04 -0.04 0.02 -0.04 3.26 3.24 1j1aA1 HIS 27 HB3 0.03 0.02 -0.11 -0.04 3.20 3.10 1j1aA1 HIS 27 HD2 -0.02 -0.26 -0.19 -0.04 6.97 6.46 1j1aA1 HIS 27 HE1 0.01 -0.01 -0.28 -0.04 7.75 7.42 1j1aA1 CYS 28 H 0.17 0.19 0.06 -0.55 8.50 8.36 1j1aA1 CYS 28 HA 0.15 -0.05 0.59 -0.75 4.58 4.52 1j1aA1 CYS 28 HB2 0.20 0.11 0.11 -0.04 2.97 3.35 1j1aA1 CYS 28 HB3 0.18 0.03 0.03 -0.04 2.97 3.17 1j1aA1 GLY 29 H 0.08 -0.05 0.12 -0.55 8.43 8.02 1j1aA1 GLY 29 HA2 -0.03 -0.19 0.34 -0.51 4.01 3.63 1j1aA1 GLY 29 HA3 -0.07 0.52 0.84 -0.51 4.01 4.79 1j1aA1 VAL 30 H -0.02 0.05 0.11 -0.55 8.24 7.83 1j1aA1 VAL 30 HA 0.03 -0.07 0.37 -0.75 4.13 3.70 1j1aA1 VAL 30 HB 0.04 0.02 0.11 -0.04 2.12 2.25 1j1aA1 VAL 30 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 1j1aA1 VAL 30 HG23 0.04 -0.02 0.08 -0.04 0.95 1.00 1j1aA1 GLY 31 H 0.04 -0.03 0.18 -0.55 8.43 8.07 1j1aA1 GLY 31 HA2 0.04 -0.05 0.34 -0.51 4.01 3.82 1j1aA1 GLY 31 HA3 0.03 -0.05 0.40 -0.51 4.01 3.88 1j1aA1 GLY 32 H 0.00 -0.02 0.07 -0.55 8.43 7.94 1j1aA1 GLY 32 HA2 -0.13 0.24 0.45 -0.51 4.01 4.06 1j1aA1 GLY 32 HA3 -0.02 0.15 0.83 -0.51 4.01 4.46 1j1aA1 ARG 33 H -0.26 0.40 0.24 -0.55 8.46 8.29 1j1aA1 ARG 33 HA -0.02 0.13 0.74 -0.75 4.34 4.44 1j1aA1 ARG 33 HB2 -0.01 -0.06 0.07 -0.04 1.90 1.87 1j1aA1 ARG 33 HB3 -0.01 -0.01 -0.07 -0.04 1.80 1.67 1j1aA1 ARG 33 HG2 -0.04 -0.07 -0.00 -0.04 1.67 1.52 1j1aA1 ARG 33 HG3 -0.04 0.07 -0.07 -0.04 1.67 1.59 1j1aA1 ARG 33 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1j1aA1 ARG 33 HD3 -0.00 -0.08 -0.03 -0.04 3.22 3.07 1j1aA1 GLY 34 H 0.03 0.04 -0.01 -0.55 8.43 7.95 1j1aA1 GLY 34 HA2 0.04 0.10 -0.17 -0.51 4.01 3.47 1j1aA1 GLY 34 HA3 0.01 0.05 0.09 -0.51 4.01 3.66 1j1aA1 SER 35 H 0.04 0.42 0.02 -0.55 8.46 8.38 1j1aA1 SER 35 HA 0.08 0.21 0.63 -0.75 4.49 4.66 1j1aA1 SER 35 HB2 0.01 -0.00 0.16 -0.04 3.95 4.07 1j1aA1 SER 35 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 1j1aA1 PRO 36 HA 0.14 -0.08 0.41 -0.51 4.44 4.40 1j1aA1 PRO 36 HB2 -0.01 -0.06 -0.14 -0.04 2.28 2.02 1j1aA1 PRO 36 HB3 -0.04 0.08 -0.06 -0.04 2.02 1.96 1j1aA1 PRO 36 HG2 -0.03 -0.00 0.04 -0.04 2.03 1.99 1j1aA1 PRO 36 HG3 -0.08 0.04 0.03 -0.04 2.03 1.97 1j1aA1 PRO 36 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 1j1aA1 PRO 36 HD3 0.01 0.23 0.17 -0.04 3.65 4.02 1j1aA1 LYS 37 H -0.18 -0.05 0.21 -0.55 8.42 7.85 1j1aA1 LYS 37 HA -0.30 0.22 0.56 -0.75 4.32 4.06 1j1aA1 LYS 37 HB2 -0.75 -0.16 0.17 -0.04 1.87 1.09 1j1aA1 LYS 37 HB3 -1.61 0.01 0.04 -0.04 1.79 0.19 1j1aA1 LYS 37 HG2 -0.54 0.05 0.05 -0.04 1.46 0.99 1j1aA1 LYS 37 HG3 -1.17 0.00 0.04 -0.04 1.46 0.29 1j1aA1 LYS 37 HD2 -0.59 -0.04 0.02 -0.04 1.69 1.04 1j1aA1 LYS 37 HD3 -0.38 0.04 0.04 -0.04 1.68 1.34 1j1aA1 LYS 37 HE2 -0.25 0.10 -0.01 -0.04 2.99 2.79 1j1aA1 LYS 37 HE3 -0.90 0.02 -0.05 -0.04 2.99 2.03 1j1aA1 ASP 38 H -0.09 0.04 0.00 -0.55 8.40 7.80 1j1aA1 ASP 38 HA -0.01 0.24 0.43 -0.75 4.63 4.53 1j1aA1 ASP 38 HB2 0.09 -0.06 0.21 -0.04 2.71 2.90 1j1aA1 ASP 38 HB3 0.05 0.26 -0.09 -0.04 2.70 2.88 1j1aA1 ALA 39 H 0.05 0.24 0.13 -0.55 8.40 8.28 1j1aA1 ALA 39 HA 0.03 0.13 0.35 -0.75 4.34 4.09 1j1aA1 ALA 39 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 1j1aA1 THR 40 H 0.08 0.15 -0.09 -0.55 8.28 7.86 1j1aA1 THR 40 HA 0.14 0.15 0.31 -0.75 4.39 4.23 1j1aA1 THR 40 HB -0.13 -0.09 0.00 -0.04 4.32 4.06 1j1aA1 THR 40 HG23 -0.58 0.03 -0.18 -0.04 1.22 0.44 1j1aA1 ASP 41 H 0.13 0.04 -0.38 -0.55 8.40 7.63 1j1aA1 ASP 41 HA 0.19 0.13 0.38 -0.75 4.63 4.57 1j1aA1 ASP 41 HB2 0.10 -0.00 0.12 -0.04 2.71 2.89 1j1aA1 ASP 41 HB3 0.02 0.08 0.09 -0.04 2.70 2.86 1j1aA1 ARG 42 H 0.05 0.36 -0.35 -0.55 8.46 7.97 1j1aA1 ARG 42 HA -0.05 0.04 0.52 -0.75 4.34 4.10 1j1aA1 ARG 42 HB2 0.01 0.05 0.16 -0.04 1.90 2.07 1j1aA1 ARG 42 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.74 1j1aA1 ARG 42 HG2 -0.04 -0.01 0.03 -0.04 1.67 1.60 1j1aA1 ARG 42 HG3 -0.05 -0.00 -0.01 -0.04 1.67 1.57 1j1aA1 ARG 42 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1j1aA1 ARG 42 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 1j1aA1 CYS 43 H 0.08 0.40 -0.25 -0.55 8.50 8.19 1j1aA1 CYS 43 HA -0.04 0.03 0.41 -0.75 4.58 4.23 1j1aA1 CYS 43 HB2 0.28 0.23 0.11 -0.04 2.97 3.54 1j1aA1 CYS 43 HB3 -0.26 -0.04 0.00 -0.04 2.97 2.63 1j1aA1 CYS 44 H 0.13 0.28 -0.36 -0.55 8.50 8.00 1j1aA1 CYS 44 HA 0.07 0.01 0.44 -0.75 4.58 4.34 1j1aA1 CYS 44 HB2 0.18 0.09 -0.05 -0.04 2.97 3.15 1j1aA1 CYS 44 HB3 0.16 0.19 -0.30 -0.04 2.97 2.98 1j1aA1 VAL 45 H -0.03 0.34 -0.14 -0.55 8.24 7.86 1j1aA1 VAL 45 HA -0.13 0.11 0.38 -0.75 4.13 3.74 1j1aA1 VAL 45 HB -0.14 0.08 0.14 -0.04 2.12 2.16 1j1aA1 VAL 45 HG13 -0.17 -0.00 -0.18 -0.04 0.97 0.58 1j1aA1 VAL 45 HG23 -0.71 0.05 0.03 -0.04 0.95 0.28 1j1aA1 THR 46 H -0.05 0.45 -0.31 -0.55 8.28 7.83 1j1aA1 THR 46 HA -0.04 0.03 0.33 -0.75 4.39 3.96 1j1aA1 THR 46 HB -0.05 0.20 0.10 -0.04 4.32 4.54 1j1aA1 THR 46 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 1j1aA1 HIS 47 H 0.03 0.39 -0.22 -0.55 8.41 8.07 1j1aA1 HIS 47 HA -0.15 0.01 0.47 -0.75 4.63 4.20 1j1aA1 HIS 47 HB2 -0.19 0.11 0.13 -0.04 3.26 3.28 1j1aA1 HIS 47 HB3 -0.18 0.12 0.11 -0.04 3.20 3.20 1j1aA1 HIS 47 HD2 -0.24 0.11 -0.14 -0.04 6.97 6.65 1j1aA1 HIS 47 HE1 -0.79 -0.04 -0.10 -0.04 7.75 6.78 1j1aA1 ASP 48 H -0.03 0.74 -0.10 -0.55 8.40 8.47 1j1aA1 ASP 48 HA -0.16 -0.04 0.39 -0.75 4.63 4.07 1j1aA1 ASP 48 HB2 -0.01 0.19 0.17 -0.04 2.71 3.03 1j1aA1 ASP 48 HB3 0.01 -0.09 -0.00 -0.04 2.70 2.57 1j1aA1 CYS 49 H -0.04 0.51 -0.25 -0.55 8.50 8.17 1j1aA1 CYS 49 HA -0.01 -0.01 0.47 -0.75 4.58 4.27 1j1aA1 CYS 49 HB2 -0.03 0.17 0.11 -0.04 2.97 3.18 1j1aA1 CYS 49 HB3 -0.02 -0.08 0.03 -0.04 2.97 2.86 1j1aA1 CYS 50 H -0.05 0.47 -0.21 -0.55 8.50 8.15 1j1aA1 CYS 50 HA -0.03 -0.01 0.40 -0.75 4.58 4.19 1j1aA1 CYS 50 HB2 -0.04 0.18 0.23 -0.04 2.97 3.30 1j1aA1 CYS 50 HB3 -0.06 0.06 0.12 -0.04 2.97 3.05 1j1aA1 TYR 51 H 0.02 0.56 -0.25 -0.55 8.29 8.07 1j1aA1 TYR 51 HA -0.18 0.01 0.45 -0.75 4.56 4.09 1j1aA1 TYR 51 HB2 -0.19 0.18 0.15 -0.04 3.06 3.15 1j1aA1 TYR 51 HB3 -0.13 -0.08 -0.02 -0.04 2.98 2.72 1j1aA1 TYR 51 HD2 -0.30 -0.03 -0.10 -0.04 7.15 6.67 1j1aA1 TYR 51 HE2 -0.31 -0.05 -0.10 -0.04 6.85 6.35 1j1aA1 LYS 52 H 0.03 0.49 -0.14 -0.55 8.42 8.24 1j1aA1 LYS 52 HA 0.01 -0.01 0.46 -0.75 4.32 4.03 1j1aA1 ARG 53 H -0.01 0.63 -0.11 -0.55 8.46 8.42 1j1aA1 ARG 53 HA -0.02 -0.02 0.30 -0.75 4.34 3.84 1j1aA1 ARG 53 HB2 -0.03 0.18 0.17 -0.04 1.90 2.18 1j1aA1 ARG 53 HB3 -0.04 -0.03 -0.07 -0.04 1.80 1.62 1j1aA1 ARG 53 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 1j1aA1 ARG 53 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 1j1aA1 ARG 53 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1j1aA1 ARG 53 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 1j1aA1 LEU 54 H -0.07 0.39 -0.30 -0.55 8.37 7.85 1j1aA1 LEU 54 HA -0.08 -0.02 0.42 -0.75 4.35 3.92 1j1aA1 LEU 54 HB2 -0.19 0.09 0.15 -0.04 1.64 1.65 1j1aA1 LEU 54 HB3 -0.18 0.06 -0.15 -0.04 1.64 1.33 1j1aA1 LEU 54 HG -0.14 -0.08 0.01 -0.04 1.64 1.39 1j1aA1 LEU 54 HD13 -0.09 0.05 -0.07 -0.04 0.93 0.78 1j1aA1 LEU 54 HD23 -0.31 0.01 -0.06 -0.04 0.89 0.48 1j1aA1 GLU 55 H -0.06 0.61 -0.06 -0.55 8.60 8.54 1j1aA1 GLU 55 HA -0.05 0.13 0.49 -0.75 4.29 4.12 1j1aA1 GLU 55 HB2 -0.02 0.13 0.25 -0.04 2.09 2.40 1j1aA1 GLU 55 HB3 -0.01 -0.07 0.02 -0.04 1.99 1.89 1j1aA1 GLU 55 HG2 -0.04 -0.05 0.04 -0.04 2.34 2.26 1j1aA1 GLU 55 HG3 -0.07 0.11 0.08 -0.04 2.34 2.41 1j1aA1 LYS 56 H -0.02 0.74 0.00 -0.55 8.42 8.59 1j1aA1 LYS 56 HA -0.01 -0.01 0.35 -0.75 4.32 3.90 1j1aA1 ARG 57 H -0.03 0.23 -0.96 -0.55 8.46 7.15 1j1aA1 ARG 57 HA -0.02 0.09 0.72 -0.75 4.34 4.37 1j1aA1 ARG 57 HB2 -0.03 0.05 0.05 -0.04 1.90 1.93 1j1aA1 ARG 57 HB3 -0.04 0.15 0.15 -0.04 1.80 2.02 1j1aA1 ARG 57 HG2 -0.02 -0.05 0.13 -0.04 1.67 1.68 1j1aA1 ARG 57 HG3 -0.02 -0.03 0.09 -0.04 1.67 1.67 1j1aA1 ARG 57 HD2 -0.03 0.02 -0.00 -0.04 3.22 3.16 1j1aA1 ARG 57 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.15 1j1aA1 GLY 58 H -0.02 0.74 -0.07 -0.55 8.43 8.54 1j1aA1 GLY 58 HA2 -0.01 0.01 0.35 -0.51 4.01 3.84 1j1aA1 GLY 58 HA3 -0.01 0.05 0.66 -0.51 4.01 4.19 1j1aA1 CYS 59 H -0.04 0.57 0.01 -0.55 8.50 8.49 1j1aA1 CYS 59 HA -0.03 0.02 0.63 -0.75 4.58 4.44 1j1aA1 CYS 59 HB2 -0.08 0.07 0.03 -0.04 2.97 2.95 1j1aA1 CYS 59 HB3 -0.08 0.05 0.01 -0.04 2.97 2.91 1j1aA1 GLY 60 H -0.03 0.04 0.12 -0.55 8.43 8.01 1j1aA1 GLY 60 HA2 -0.02 0.11 0.46 -0.51 4.01 4.05 1j1aA1 GLY 60 HA3 -0.00 -0.02 0.24 -0.51 4.01 3.72 1j1aA1 THR 61 H -0.08 -0.04 0.06 -0.55 8.28 7.66 1j1aA1 THR 61 HA -0.40 0.33 0.98 -0.75 4.39 4.55 1j1aA1 THR 61 HB -0.95 0.05 0.03 -0.04 4.32 3.41 1j1aA1 THR 61 HG23 -0.52 0.06 -0.16 -0.04 1.22 0.55 1j1aA1 LYS 62 H -0.21 0.17 0.15 -0.55 8.42 7.98 1j1aA1 LYS 62 HA -0.11 0.13 0.38 -0.75 4.32 3.97 1j1aA1 LYS 62 HB2 -1.37 0.02 0.06 -0.04 1.87 0.54 1j1aA1 LYS 62 HB3 -0.54 -0.01 0.10 -0.04 1.79 1.29 1j1aA1 LYS 62 HG2 0.04 0.05 0.04 -0.04 1.46 1.55 1j1aA1 LYS 62 HG3 -0.13 -0.00 0.11 -0.04 1.46 1.39 1j1aA1 LYS 62 HD2 -0.24 -0.00 0.02 -0.04 1.69 1.43 1j1aA1 LYS 62 HD3 -0.06 0.00 0.02 -0.04 1.68 1.60 1j1aA1 LYS 62 HE2 0.04 0.02 0.01 -0.04 2.99 3.01 1j1aA1 LYS 62 HE3 0.06 0.04 0.00 -0.04 2.99 3.05 1j1aA1 PHE 63 H -0.12 -0.02 -0.22 -0.55 8.34 7.43 1j1aA1 PHE 63 HA 0.03 0.21 0.93 -0.75 4.62 5.03 1j1aA1 PHE 63 HB2 0.01 0.01 0.06 -0.04 3.15 3.19 1j1aA1 PHE 63 HB3 0.01 0.05 0.17 -0.04 3.06 3.25 1j1aA1 PHE 63 HD2 0.02 0.02 -0.02 -0.04 7.28 7.26 1j1aA1 PHE 63 HE2 0.04 0.03 -0.02 -0.04 7.38 7.39 1j1aA1 PHE 63 HZ 0.04 0.04 -0.01 -0.04 7.32 7.35 1j1aA1 LEU 64 H 0.03 0.39 -0.43 -0.55 8.37 7.81 1j1aA1 LEU 64 HA 0.07 0.14 0.95 -0.75 4.35 4.76 1j1aA1 LEU 64 HB2 0.03 -0.15 -0.11 -0.04 1.64 1.37 1j1aA1 LEU 64 HB3 0.01 0.13 -0.14 -0.04 1.64 1.61 1j1aA1 LEU 64 HG 0.07 0.33 -0.33 -0.04 1.64 1.66 1j1aA1 LEU 64 HD13 0.03 -0.04 0.03 -0.04 0.93 0.91 1j1aA1 LEU 64 HD23 0.00 -0.05 -0.14 -0.04 0.89 0.66 1j1aA1 SER 65 H 0.04 0.08 0.08 -0.55 8.46 8.11 1j1aA1 SER 65 HA -0.08 0.18 0.36 -0.75 4.49 4.20 1j1aA1 SER 65 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 1j1aA1 SER 65 HB3 0.01 -0.03 0.10 -0.04 3.93 3.96 1j1aA1 TYR 66 H -0.28 0.31 0.27 -0.55 8.29 8.04 1j1aA1 TYR 66 HA 0.04 0.02 0.52 -0.75 4.56 4.38 1j1aA1 TYR 66 HB2 0.04 0.04 0.12 -0.04 3.06 3.23 1j1aA1 TYR 66 HB3 0.01 0.08 -0.01 -0.04 2.98 3.03 1j1aA1 TYR 66 HD2 0.08 0.10 -0.30 -0.04 7.15 6.98 1j1aA1 TYR 66 HE2 -0.03 0.01 -0.15 -0.04 6.85 6.64 1j1aA1 LYS 67 H 0.23 0.17 0.12 -0.55 8.42 8.38 1j1aA1 LYS 67 HA 0.12 0.25 1.11 -0.75 4.32 5.04 1j1aA1 LYS 67 HB2 0.08 -0.03 -0.06 -0.04 1.87 1.82 1j1aA1 LYS 67 HB3 0.02 0.04 0.07 -0.04 1.79 1.88 1j1aA1 LYS 67 HG2 0.04 0.02 -0.20 -0.04 1.46 1.28 1j1aA1 LYS 67 HG3 0.08 -0.05 -0.05 -0.04 1.46 1.40 1j1aA1 LYS 67 HD2 0.03 0.02 -0.04 -0.04 1.69 1.66 1j1aA1 LYS 67 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1j1aA1 LYS 67 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1j1aA1 LYS 67 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1j1aA1 PHE 68 H -0.06 0.36 0.24 -0.55 8.34 8.33 1j1aA1 PHE 68 HA 0.07 0.01 0.77 -0.75 4.62 4.72 1j1aA1 PHE 68 HB2 0.08 0.07 -0.12 -0.04 3.15 3.14 1j1aA1 PHE 68 HB3 0.20 0.02 -0.34 -0.04 3.06 2.90 1j1aA1 PHE 68 HD2 0.12 0.07 -0.28 -0.04 7.28 7.15 1j1aA1 PHE 68 HE2 0.05 0.02 -0.12 -0.04 7.38 7.29 1j1aA1 PHE 68 HZ 0.06 -0.01 -0.18 -0.04 7.32 7.16 1j1aA1 SER 69 H 0.17 0.74 0.36 -0.55 8.46 9.19 1j1aA1 SER 69 HA -0.14 0.14 0.87 -0.75 4.49 4.61 1j1aA1 SER 69 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 1j1aA1 SER 69 HB3 -0.01 -0.03 -0.00 -0.04 3.93 3.84 1j1aA1 ASN 70 H 0.01 0.27 0.22 -0.55 8.53 8.47 1j1aA1 ASN 70 HA 0.12 0.24 0.88 -0.75 4.76 5.24 1j1aA1 ASN 70 HB2 0.14 0.20 -0.19 -0.04 2.88 2.99 1j1aA1 ASN 70 HB3 0.32 -0.04 -0.28 -0.04 2.79 2.74 1j1aA1 ASN 70 HD21 0.05 -0.10 -0.03 -0.04 7.03 6.91 1j1aA1 ASN 70 HD22 0.07 0.66 -0.04 -0.04 7.74 8.40 1j1aA1 SER 71 H 0.05 0.58 0.01 -0.55 8.46 8.56 1j1aA1 SER 71 HA 0.02 0.14 0.79 -0.75 4.49 4.68 1j1aA1 SER 71 HB2 0.02 -0.04 0.23 -0.04 3.95 4.12 1j1aA1 SER 71 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 1j1aA1 GLY 72 H 0.03 0.21 -0.14 -0.55 8.43 7.98 1j1aA1 GLY 72 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 1j1aA1 GLY 72 HA3 0.02 0.06 0.65 -0.51 4.01 4.23 1j1aA1 SER 73 H 0.02 0.14 0.22 -0.55 8.46 8.30 1j1aA1 SER 73 HA 0.03 0.26 0.52 -0.75 4.49 4.55 1j1aA1 SER 73 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 1j1aA1 SER 73 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 1j1aA1 ARG 74 H 0.03 0.24 -0.16 -0.55 8.46 8.02 1j1aA1 ARG 74 HA 0.02 0.10 0.56 -0.75 4.34 4.26 1j1aA1 ILE 75 H 0.02 0.19 0.16 -0.55 8.25 8.06 1j1aA1 ILE 75 HA 0.14 0.20 0.96 -0.75 4.18 4.73 1j1aA1 ILE 75 HB -0.03 0.00 0.10 -0.04 1.89 1.92 1j1aA1 ILE 75 HG12 -0.15 -0.03 -0.10 -0.04 1.49 1.17 1j1aA1 ILE 75 HG13 0.18 0.01 -0.15 -0.04 1.21 1.21 1j1aA1 ILE 75 HG23 -0.09 -0.02 -0.26 -0.04 0.93 0.52 1j1aA1 ILE 75 HD13 0.08 0.04 -0.52 -0.04 0.88 0.44 1j1aA1 THR 76 H 0.17 0.80 0.29 -0.55 8.28 8.99 1j1aA1 THR 76 HA 0.05 0.16 0.97 -0.75 4.39 4.81 1j1aA1 THR 76 HB 0.08 -0.06 0.06 -0.04 4.32 4.35 1j1aA1 THR 76 HG23 0.04 0.01 -0.18 -0.04 1.22 1.05 1j1aA1 CYS 77 H 0.04 0.17 0.08 -0.55 8.50 8.24 1j1aA1 CYS 77 HA 0.17 0.06 0.66 -0.75 4.58 4.72 1j1aA1 CYS 77 HB2 -0.01 -0.04 0.12 -0.04 2.97 3.01 1j1aA1 CYS 77 HB3 0.01 0.12 0.00 -0.04 2.97 3.06 1j1aA1 ALA 78 H 0.15 0.38 0.22 -0.55 8.40 8.60 1j1aA1 ALA 78 HA 0.05 0.02 0.28 -0.75 4.34 3.94 1j1aA1 ALA 78 HB3 0.06 -0.01 -0.07 -0.04 1.41 1.35 1j1aA1 LYS 79 H 0.03 0.08 0.12 -0.55 8.42 8.09 1j1aA1 LYS 79 HA 0.01 0.10 0.56 -0.75 4.32 4.24 1j1aA1 GLN 80 H 0.01 0.31 0.19 -0.55 8.47 8.43 1j1aA1 GLN 80 HA 0.02 0.08 0.42 -0.75 4.36 4.12 1j1aA1 GLN 80 HB2 0.04 -0.16 0.10 -0.04 2.15 2.08 1j1aA1 GLN 80 HB3 0.04 0.14 -0.22 -0.04 2.02 1.95 1j1aA1 GLN 80 HG2 0.03 0.14 -0.25 -0.04 2.40 2.28 1j1aA1 GLN 80 HG3 0.03 -0.05 -0.41 -0.04 2.39 1.92 1j1aA1 GLN 80 HE21 0.17 0.33 0.14 -0.04 6.97 7.56 1j1aA1 GLN 80 HE22 0.06 0.27 -0.09 -0.04 7.69 7.88 1j1aA1 ASP 81 H 0.02 0.13 0.12 -0.55 8.40 8.13 1j1aA1 ASP 81 HA 0.00 0.09 0.39 -0.75 4.63 4.35 1j1aA1 ASP 81 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 1j1aA1 ASP 81 HB3 0.00 0.00 0.10 -0.04 2.70 2.76 1j1aA1 SER 82 H -0.01 0.18 0.20 -0.55 8.46 8.29 1j1aA1 SER 82 HA -0.02 0.11 0.40 -0.75 4.49 4.22 1j1aA1 SER 82 HB2 -0.02 0.07 0.08 -0.04 3.95 4.04 1j1aA1 SER 82 HB3 -0.01 0.04 0.19 -0.04 3.93 4.11 1j1aA1 CYS 83 H -0.02 0.10 -0.10 -0.55 8.50 7.93 1j1aA1 CYS 83 HA -0.05 0.10 0.42 -0.75 4.58 4.30 1j1aA1 CYS 83 HB2 -0.01 -0.07 0.12 -0.04 2.97 2.97 1j1aA1 CYS 83 HB3 -0.03 0.06 -0.00 -0.04 2.97 2.95 1j1aA1 ARG 84 H 0.00 0.09 -0.09 -0.55 8.46 7.91 1j1aA1 ARG 84 HA 0.04 0.12 0.37 -0.75 4.34 4.12 1j1aA1 ARG 84 HB2 0.04 -0.02 0.06 -0.04 1.90 1.94 1j1aA1 ARG 84 HB3 0.12 -0.04 0.13 -0.04 1.80 1.97 1j1aA1 ARG 84 HG2 0.07 0.26 0.07 -0.04 1.67 2.02 1j1aA1 ARG 84 HG3 0.03 -0.14 0.08 -0.04 1.67 1.59 1j1aA1 ARG 84 HD2 0.04 -0.16 0.06 -0.04 3.22 3.12 1j1aA1 ARG 84 HD3 0.07 0.07 0.01 -0.04 3.22 3.33 1j1aA1 SER 85 H -0.02 0.55 -0.41 -0.55 8.46 8.03 1j1aA1 SER 85 HA -0.04 0.06 0.38 -0.75 4.49 4.14 1j1aA1 SER 85 HB2 -0.01 0.05 -0.18 -0.04 3.95 3.77 1j1aA1 SER 85 HB3 -0.03 0.11 0.10 -0.04 3.93 4.07 1j1aA1 GLN 86 H -0.06 0.78 0.09 -0.55 8.47 8.73 1j1aA1 GLN 86 HA -0.08 0.00 0.38 -0.75 4.36 3.90 1j1aA1 GLN 86 HB2 -0.07 0.16 0.20 -0.04 2.15 2.40 1j1aA1 GLN 86 HB3 -0.09 0.03 0.02 -0.04 2.02 1.93 1j1aA1 GLN 86 HG2 -0.07 -0.02 0.02 -0.04 2.40 2.29 1j1aA1 GLN 86 HG3 -0.05 -0.03 0.03 -0.04 2.39 2.30 1j1aA1 GLN 86 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.87 1j1aA1 GLN 86 HE22 -0.04 -0.03 -0.05 -0.04 7.69 7.53 1j1aA1 LEU 87 H -0.13 0.75 -0.03 -0.55 8.37 8.41 1j1aA1 LEU 87 HA -0.22 -0.01 0.41 -0.75 4.35 3.78 1j1aA1 LEU 87 HB2 -0.16 0.06 0.11 -0.04 1.64 1.60 1j1aA1 LEU 87 HB3 -0.13 0.03 0.13 -0.04 1.64 1.64 1j1aA1 LEU 87 HG -0.13 -0.03 -0.23 -0.04 1.64 1.21 1j1aA1 LEU 87 HD13 -0.31 -0.03 0.01 -0.04 0.93 0.56 1j1aA1 LEU 87 HD23 0.07 0.06 -0.05 -0.04 0.89 0.93 1j1aA1 CYS 88 H -0.38 0.57 -0.22 -0.55 8.50 7.93 1j1aA1 CYS 88 HA -1.36 -0.03 0.29 -0.75 4.58 2.73 1j1aA1 CYS 88 HB2 -0.37 0.15 0.16 -0.04 2.97 2.87 1j1aA1 CYS 88 HB3 -0.22 0.12 0.09 -0.04 2.97 2.93 1j1aA1 GLU 89 H -0.19 0.50 -0.29 -0.55 8.60 8.08 1j1aA1 GLU 89 HA -0.13 -0.03 0.45 -0.75 4.29 3.83 1j1aA1 GLU 89 HB2 -0.10 0.16 0.16 -0.04 2.09 2.26 1j1aA1 GLU 89 HB3 -0.08 -0.06 -0.02 -0.04 1.99 1.79 1j1aA1 GLU 89 HG2 -0.08 0.15 0.04 -0.04 2.34 2.41 1j1aA1 GLU 89 HG3 -0.06 -0.04 -0.00 -0.04 2.34 2.20 1j1aA1 CYS 90 H -0.14 0.67 -0.04 -0.55 8.50 8.43 1j1aA1 CYS 90 HA -0.04 -0.00 0.44 -0.75 4.58 4.23 1j1aA1 CYS 90 HB2 -0.08 0.20 0.24 -0.04 2.97 3.30 1j1aA1 CYS 90 HB3 0.05 -0.07 -0.02 -0.04 2.97 2.89 1j1aA1 ASP 91 H -0.19 0.63 -0.09 -0.55 8.40 8.21 1j1aA1 ASP 91 HA -0.43 -0.03 0.32 -0.75 4.63 3.74 1j1aA1 ASP 91 HB2 -0.28 0.16 0.06 -0.04 2.71 2.61 1j1aA1 ASP 91 HB3 -0.10 -0.08 -0.05 -0.04 2.70 2.44 1j1aA1 LYS 92 H -0.18 0.64 -0.15 -0.55 8.42 8.17 1j1aA1 LYS 92 HA -0.13 -0.02 0.35 -0.75 4.32 3.76 1j1aA1 LYS 92 HB2 -0.15 0.02 0.06 -0.04 1.87 1.76 1j1aA1 LYS 92 HB3 -0.12 0.07 0.16 -0.04 1.79 1.86 1j1aA1 LYS 92 HG2 -0.08 -0.02 -0.20 -0.04 1.46 1.11 1j1aA1 LYS 92 HG3 -0.09 -0.06 0.05 -0.04 1.46 1.32 1j1aA1 LYS 92 HD2 -0.05 -0.05 -0.07 -0.04 1.69 1.47 1j1aA1 LYS 92 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 1j1aA1 LYS 92 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.86 1j1aA1 LYS 92 HE3 -0.03 -0.02 0.11 -0.04 2.99 3.01 1j1aA1 ALA 93 H -0.11 0.69 -0.25 -0.55 8.40 8.18 1j1aA1 ALA 93 HA -0.10 -0.00 0.44 -0.75 4.34 3.92 1j1aA1 ALA 93 HB3 -0.08 0.05 0.14 -0.04 1.41 1.48 1j1aA1 ALA 94 H -0.20 0.50 -0.07 -0.55 8.40 8.08 1j1aA1 ALA 94 HA -0.47 0.02 0.38 -0.75 4.34 3.51 1j1aA1 ALA 94 HB3 -0.64 0.01 0.05 -0.04 1.41 0.80 1j1aA1 ALA 95 H -0.19 0.50 -0.31 -0.55 8.40 7.85 1j1aA1 ALA 95 HA -0.30 0.01 0.42 -0.75 4.34 3.72 1j1aA1 ALA 95 HB3 -0.08 0.03 -0.02 -0.04 1.41 1.29 1j1aA1 THR 96 H -0.14 0.59 -0.04 -0.55 8.28 8.15 1j1aA1 THR 96 HA -0.05 0.10 0.64 -0.75 4.39 4.33 1j1aA1 THR 96 HB -0.04 -0.06 0.09 -0.04 4.32 4.27 1j1aA1 THR 96 HG23 -0.06 0.04 0.09 -0.04 1.22 1.24 1j1aA1 CYS 97 H -0.18 0.51 -0.17 -0.55 8.50 8.10 1j1aA1 CYS 97 HA -0.04 0.03 0.44 -0.75 4.58 4.25 1j1aA1 CYS 97 HB2 -0.13 0.14 0.11 -0.04 2.97 3.06 1j1aA1 CYS 97 HB3 -0.27 0.05 0.12 -0.04 2.97 2.83 1j1aA1 PHE 98 H -0.22 0.46 -0.28 -0.55 8.34 7.74 1j1aA1 PHE 98 HA -0.09 -0.04 0.30 -0.75 4.62 4.03 1j1aA1 PHE 98 HB2 -0.27 0.17 0.12 -0.04 3.15 3.12 1j1aA1 PHE 98 HB3 -0.24 -0.06 -0.09 -0.04 3.06 2.63 1j1aA1 PHE 98 HD2 -0.50 -0.07 -0.05 -0.04 7.28 6.62 1j1aA1 PHE 98 HE2 -0.45 -0.00 -0.06 -0.04 7.38 6.83 1j1aA1 PHE 98 HZ -0.26 -0.02 -0.08 -0.04 7.32 6.92 1j1aA1 ALA 99 H 0.04 0.37 -0.30 -0.55 8.40 7.96 1j1aA1 ALA 99 HA 0.04 0.03 0.41 -0.75 4.34 4.07 1j1aA1 ALA 99 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1j1aA1 ARG 100 H 0.01 0.66 -0.15 -0.55 8.46 8.43 1j1aA1 ARG 100 HA 0.02 0.05 0.45 -0.75 4.34 4.10 1j1aA1 ARG 100 HB2 0.01 -0.07 0.15 -0.04 1.90 1.94 1j1aA1 ARG 100 HB3 -0.00 0.10 0.15 -0.04 1.80 2.01 1j1aA1 ARG 100 HG2 0.00 0.13 0.11 -0.04 1.67 1.87 1j1aA1 ARG 100 HG3 0.02 -0.06 -0.29 -0.04 1.67 1.29 1j1aA1 ARG 100 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.09 1j1aA1 ARG 100 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.15 1j1aA1 ASN 101 H 0.07 0.39 -0.72 -0.55 8.53 7.73 1j1aA1 ASN 101 HA 0.05 0.14 0.96 -0.75 4.76 5.16 1j1aA1 ASN 101 HB2 0.10 0.23 0.02 -0.04 2.88 3.19 1j1aA1 ASN 101 HB3 0.08 -0.26 0.12 -0.04 2.79 2.69 1j1aA1 ASN 101 HD21 0.03 -0.03 -0.10 -0.04 7.03 6.88 1j1aA1 ASN 101 HD22 0.06 0.15 -0.15 -0.04 7.74 7.75 1j1aA1 LYS 102 H 0.05 0.53 -0.12 -0.55 8.42 8.32 1j1aA1 LYS 102 HA 0.08 -0.01 0.45 -0.75 4.32 4.09 1j1aA1 LYS 102 HB2 0.02 0.19 0.28 -0.04 1.87 2.33 1j1aA1 LYS 102 HB3 0.01 -0.01 0.06 -0.04 1.79 1.82 1j1aA1 LYS 102 HG2 -0.08 -0.09 0.17 -0.04 1.46 1.42 1j1aA1 LYS 102 HG3 -0.06 -0.02 0.09 -0.04 1.46 1.43 1j1aA1 LYS 102 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 1j1aA1 LYS 102 HD3 -0.08 -0.03 0.05 -0.04 1.68 1.58 1j1aA1 LYS 102 HE2 -0.02 0.02 0.18 -0.04 2.99 3.12 1j1aA1 LYS 102 HE3 -0.01 -0.00 0.08 -0.04 2.99 3.02 1j1aA1 THR 103 H 0.05 0.13 -0.42 -0.55 8.28 7.50 1j1aA1 THR 103 HA 0.04 0.12 0.44 -0.75 4.39 4.24 1j1aA1 THR 103 HB 0.03 -0.00 0.06 -0.04 4.32 4.37 1j1aA1 THR 103 HG23 0.02 0.01 0.01 -0.04 1.22 1.23 1j1aA1 THR 104 H 0.09 0.34 -0.25 -0.55 8.28 7.90 1j1aA1 THR 104 HA 0.07 0.25 0.88 -0.75 4.39 4.84 1j1aA1 THR 104 HB 0.09 -0.08 0.16 -0.04 4.32 4.45 1j1aA1 THR 104 HG23 0.05 0.00 -0.07 -0.04 1.22 1.17 1j1aA1 TYR 105 H 0.19 0.26 -0.28 -0.55 8.29 7.92 1j1aA1 TYR 105 HA 0.09 -0.11 0.36 -0.75 4.56 4.14 1j1aA1 TYR 105 HB2 -0.05 0.03 0.14 -0.04 3.06 3.14 1j1aA1 TYR 105 HB3 -0.02 0.16 0.19 -0.04 2.98 3.26 1j1aA1 TYR 105 HD2 -0.23 -0.03 -0.08 -0.04 7.15 6.77 1j1aA1 TYR 105 HE2 -0.68 0.02 -0.09 -0.04 6.85 6.05 1j1aA1 ASN 106 H 0.13 0.07 0.29 -0.55 8.53 8.47 1j1aA1 ASN 106 HA -0.05 0.18 0.75 -0.75 4.76 4.89 1j1aA1 ASN 106 HB2 -0.03 0.21 0.17 -0.04 2.88 3.18 1j1aA1 ASN 106 HB3 -0.36 -0.10 0.22 -0.04 2.79 2.51 1j1aA1 ASN 106 HD21 -0.22 0.02 0.03 -0.04 7.03 6.82 1j1aA1 ASN 106 HD22 -0.16 0.07 0.05 -0.04 7.74 7.66 1j1aA1 LYS 107 H -0.04 0.31 0.20 -0.55 8.42 8.34 1j1aA1 LYS 107 HA -0.08 0.07 0.36 -0.75 4.32 3.92 1j1aA1 LYS 107 HB2 0.05 0.08 0.17 -0.04 1.87 2.13 1j1aA1 LYS 107 HB3 -0.02 0.01 0.04 -0.04 1.79 1.78 1j1aA1 LYS 107 HG2 0.05 0.00 0.01 -0.04 1.46 1.48 1j1aA1 LYS 107 HG3 0.08 0.00 0.09 -0.04 1.46 1.60 1j1aA1 LYS 107 HD2 0.08 0.03 0.03 -0.04 1.69 1.79 1j1aA1 LYS 107 HD3 0.04 0.01 0.02 -0.04 1.68 1.70 1j1aA1 LYS 107 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 1j1aA1 LYS 107 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.00 1j1aA1 LYS 108 H -0.27 0.02 -0.56 -0.55 8.42 7.05 1j1aA1 LYS 108 HA -0.13 0.08 0.33 -0.75 4.32 3.85 1j1aA1 LYS 108 HB2 -0.26 -0.01 0.06 -0.04 1.87 1.63 1j1aA1 LYS 108 HB3 -0.74 -0.02 0.01 -0.04 1.79 1.00 1j1aA1 LYS 108 HG2 -0.24 0.03 -0.13 -0.04 1.46 1.08 1j1aA1 LYS 108 HG3 -0.11 0.01 0.07 -0.04 1.46 1.38 1j1aA1 LYS 108 HD2 -0.06 0.02 0.00 -0.04 1.69 1.61 1j1aA1 LYS 108 HD3 -0.17 -0.01 0.01 -0.04 1.68 1.47 1j1aA1 LYS 108 HE2 -0.55 -0.03 -0.01 -0.04 2.99 2.36 1j1aA1 LYS 108 HE3 -0.43 0.01 -0.05 -0.04 2.99 2.48 1j1aA1 TYR 109 H -0.43 0.64 -0.22 -0.55 8.29 7.73 1j1aA1 TYR 109 HA -0.10 0.22 0.83 -0.75 4.56 4.77 1j1aA1 TYR 109 HB2 -1.25 0.08 0.07 -0.04 3.06 1.92 1j1aA1 TYR 109 HB3 -0.81 -0.15 0.19 -0.04 2.98 2.17 1j1aA1 TYR 109 HD2 -0.22 0.02 -0.02 -0.04 7.15 6.89 1j1aA1 TYR 109 HE2 -0.08 0.04 -0.02 -0.04 6.85 6.75 1j1aA1 GLN 110 H -0.29 0.25 -0.14 -0.55 8.47 7.74 1j1aA1 GLN 110 HA -0.19 0.03 0.31 -0.75 4.36 3.75 1j1aA1 GLN 110 HB2 -0.12 -0.08 0.14 -0.04 2.15 2.04 1j1aA1 GLN 110 HB3 -0.21 0.01 0.07 -0.04 2.02 1.84 1j1aA1 GLN 110 HG2 -0.96 0.03 -0.17 -0.04 2.40 1.25 1j1aA1 GLN 110 HG3 -0.10 0.16 0.10 -0.04 2.39 2.51 1j1aA1 GLN 110 HE21 0.10 -0.12 -0.12 -0.04 6.97 6.79 1j1aA1 GLN 110 HE22 -0.20 0.40 -0.12 -0.04 7.69 7.73 1j1aA1 TYR 111 H 0.03 0.13 -0.35 -0.55 8.29 7.56 1j1aA1 TYR 111 HA 0.09 0.21 0.68 -0.75 4.56 4.79 1j1aA1 TYR 111 HB2 -0.03 -0.02 0.06 -0.04 3.06 3.03 1j1aA1 TYR 111 HB3 -0.08 -0.03 0.12 -0.04 2.98 2.96 1j1aA1 TYR 111 HD2 -0.15 0.01 -0.05 -0.04 7.15 6.92 1j1aA1 TYR 111 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 1j1aA1 TYR 112 H 0.15 0.49 -0.34 -0.55 8.29 8.04 1j1aA1 TYR 112 HA 0.08 -0.05 0.44 -0.75 4.56 4.28 1j1aA1 TYR 112 HB2 -0.03 -0.06 0.26 -0.04 3.06 3.18 1j1aA1 TYR 112 HB3 -0.01 0.35 0.20 -0.04 2.98 3.48 1j1aA1 TYR 112 HD2 0.08 0.11 -0.15 -0.04 7.15 7.15 1j1aA1 TYR 112 HE2 0.09 -0.02 -0.21 -0.04 6.85 6.67 1j1aA1 SER 113 H -0.14 0.08 0.22 -0.55 8.46 8.08 1j1aA1 SER 113 HA -0.02 0.09 0.43 -0.75 4.49 4.23 1j1aA1 SER 113 HB2 -0.14 0.08 0.14 -0.04 3.95 3.99 1j1aA1 SER 113 HB3 -0.46 -0.01 0.17 -0.04 3.93 3.60 1j1aA1 ASN 114 H 0.01 0.18 0.20 -0.55 8.53 8.38 1j1aA1 ASN 114 HA 0.07 0.17 0.44 -0.75 4.76 4.69 1j1aA1 ASN 114 HB2 0.01 -0.07 0.10 -0.04 2.88 2.89 1j1aA1 ASN 114 HB3 -0.00 -0.03 0.09 -0.04 2.79 2.81 1j1aA1 ASN 114 HD21 0.02 0.19 -0.15 -0.04 7.03 7.06 1j1aA1 ASN 114 HD22 0.01 -0.13 -0.01 -0.04 7.74 7.57 1j1aA1 LYS 115 H -0.20 0.01 -0.49 -0.55 8.42 7.19 1j1aA1 LYS 115 HA -0.07 0.13 0.51 -0.75 4.32 4.14 1j1aA1 HIS 116 H -0.17 0.50 -0.40 -0.55 8.41 7.80 1j1aA1 HIS 116 HA -0.01 0.15 0.78 -0.75 4.63 4.79 1j1aA1 HIS 116 HB2 -0.44 0.17 0.02 -0.04 3.26 2.98 1j1aA1 HIS 116 HB3 -0.13 -0.05 0.12 -0.04 3.20 3.10 1j1aA1 HIS 116 HD2 -0.06 0.11 -0.17 -0.04 6.97 6.81 1j1aA1 HIS 116 HE1 -0.12 -0.01 0.02 -0.04 7.75 7.59 1j1aA1 CYS 117 H 0.09 0.30 -0.35 -0.55 8.50 7.99 1j1aA1 CYS 117 HA 0.19 0.08 0.73 -0.75 4.58 4.82 1j1aA1 CYS 117 HB2 0.04 0.11 0.14 -0.04 2.97 3.22 1j1aA1 CYS 117 HB3 0.01 0.13 -0.08 -0.04 2.97 2.99 1j1aA1 ARG 118 H 0.06 0.25 0.22 -0.55 8.46 8.44 1j1aA1 ARG 118 HA 0.03 0.16 0.62 -0.75 4.34 4.40 1j1aA1 ARG 118 HB2 0.03 -0.11 0.12 -0.04 1.90 1.90 1j1aA1 ARG 118 HB3 0.05 0.13 -0.30 -0.04 1.80 1.64 1j1aA1 ARG 118 HG2 0.06 0.03 -0.06 -0.04 1.67 1.66 1j1aA1 ARG 118 HG3 0.04 -0.05 -0.18 -0.04 1.67 1.44 1j1aA1 ARG 118 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 1j1aA1 ARG 118 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 1j1aA1 GLY 119 H 0.03 0.14 0.14 -0.55 8.43 8.19 1j1aA1 GLY 119 HA2 0.02 0.02 0.33 -0.51 4.01 3.86 1j1aA1 GLY 119 HA3 0.02 0.21 0.85 -0.51 4.01 4.59 1j1aA1 SER 120 H 0.02 0.11 0.11 -0.55 8.46 8.15 1j1aA1 SER 120 HA 0.02 0.03 0.42 -0.75 4.49 4.21 1j1aA1 SER 120 HB2 0.01 0.07 -0.09 -0.04 3.95 3.90 1j1aA1 SER 120 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1j1aA1 THR 121 H 0.03 0.10 0.14 -0.55 8.28 8.01 1j1aA1 THR 121 HA 0.09 0.37 0.54 -0.75 4.39 4.64 1j1aA1 THR 121 HB 0.05 -0.06 0.14 -0.04 4.32 4.41 1j1aA1 THR 121 HG23 0.13 0.07 -0.06 -0.04 1.22 1.33 1j1aA1 PRO 122 HA -0.01 -0.05 0.35 -0.51 4.44 4.23 1j1aA1 PRO 122 HB2 -0.06 0.08 -0.07 -0.04 2.28 2.19 1j1aA1 PRO 122 HB3 -0.04 -0.00 0.06 -0.04 2.02 2.00 1j1aA1 PRO 122 HG2 -0.10 0.01 -0.01 -0.04 2.03 1.89 1j1aA1 PRO 122 HG3 -0.19 -0.00 0.03 -0.04 2.03 1.83 1j1aA1 PRO 122 HD2 0.11 0.18 0.18 -0.04 3.68 4.11 1j1aA1 PRO 122 HD3 0.03 0.22 0.18 -0.04 3.65 4.04 1j1aA1 ARG 123 H -0.01 0.09 0.15 -0.55 8.46 8.14 1j1aA1 ARG 123 HA -0.00 0.13 0.64 -0.75 4.34 4.36 1j1aA1 CYS 124 H -0.01 0.13 0.04 -0.55 8.50 8.12 1j1aA1 CYS 124 HA -0.02 0.16 0.25 -0.75 4.58 4.21 1j1aA1 CYS 124 HB2 -0.01 -0.01 0.09 -0.04 2.97 3.01 1j1aA1 CYS 124 HB3 -0.02 0.02 0.06 -0.04 2.97 2.99