============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 23 0.840 101.902 19.350 113.191 -99.200 -91.000 PHE 27 1.000 105.768 12.470 118.832 -99.200 -91.000 TYR 29 0.840 106.624 12.620 110.712 -99.200 -91.000 TYR 31 0.840 111.645 25.281 108.315 -99.200 -91.000 TYR 40 0.840 119.039 26.857 115.459 -99.200 -91.000 TRP 43 1.040 107.968 20.851 116.952 -99.200 -91.000 TRP6 43 1.020 106.504 21.470 115.193 -99.200 -91.000 HIS 45 0.900 106.683 19.597 121.607 -99.200 -91.000 PHE 60 1.000 110.925 20.974 96.787 -99.200 -91.000 TYR 72 0.840 116.954 26.207 99.128 -99.200 -91.000 TYR 74 0.840 116.606 23.332 105.356 -99.200 -91.000 PHE 75 1.000 113.549 14.198 104.090 -99.200 -91.000 TYR 90 0.840 101.164 17.204 103.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j97A1 LYS 8 HA 0.03 -0.10 0.23 -0.75 4.32 3.72 2j97A1 LYS 8 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 2j97A1 LYS 8 HB3 0.02 0.09 -0.09 -0.04 1.79 1.76 2j97A1 LYS 8 HG2 0.04 -0.00 0.04 -0.04 1.46 1.50 2j97A1 LYS 8 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2j97A1 LYS 8 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2j97A1 LYS 8 HD3 0.03 0.03 0.00 -0.04 1.68 1.69 2j97A1 LYS 8 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2j97A1 LYS 8 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 2j97A1 MET 9 H 0.01 0.03 0.10 -0.55 8.47 8.06 2j97A1 MET 9 HA -0.25 0.00 0.46 -0.75 4.52 3.98 2j97A1 MET 9 HB2 -0.06 0.00 0.08 -0.04 2.15 2.13 2j97A1 MET 9 HB3 -0.23 -0.03 0.07 -0.04 2.03 1.80 2j97A1 MET 9 HG2 -0.77 -0.06 -0.07 -0.04 2.63 1.69 2j97A1 MET 9 HG3 -0.54 0.00 0.01 -0.04 2.56 1.99 2j97A1 MET 9 HE3 0.17 0.00 -0.19 -0.04 2.10 2.04 2j97A1 LYS 10 H -0.55 0.72 0.46 -0.55 8.42 8.49 2j97A1 LYS 10 HA -0.20 0.16 0.88 -0.75 4.32 4.41 2j97A1 LYS 10 HB2 -1.26 -0.02 -0.02 -0.04 1.87 0.53 2j97A1 LYS 10 HB3 -0.26 0.01 0.07 -0.04 1.79 1.56 2j97A1 LYS 10 HG2 -0.11 0.03 -0.08 -0.04 1.46 1.26 2j97A1 LYS 10 HG3 -0.24 0.14 -0.20 -0.04 1.46 1.11 2j97A1 LYS 10 HD2 -0.08 0.00 -0.06 -0.04 1.69 1.51 2j97A1 LYS 10 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 2j97A1 LYS 10 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.95 2j97A1 LYS 10 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2j97A1 VAL 11 H -0.01 0.22 0.20 -0.55 8.24 8.10 2j97A1 VAL 11 HA 0.11 0.47 1.07 -0.75 4.13 5.02 2j97A1 VAL 11 HB 0.09 -0.02 0.06 -0.04 2.12 2.20 2j97A1 VAL 11 HG13 0.11 -0.02 -0.19 -0.04 0.97 0.83 2j97A1 VAL 11 HG23 -0.03 -0.00 -0.22 -0.04 0.95 0.65 2j97A1 LYS 12 H 0.28 0.56 0.28 -0.55 8.42 8.99 2j97A1 LYS 12 HA 0.17 0.10 0.84 -0.75 4.32 4.67 2j97A1 LYS 12 HB2 0.29 0.04 -0.21 -0.04 1.87 1.95 2j97A1 LYS 12 HB3 0.35 -0.03 0.00 -0.04 1.79 2.07 2j97A1 LYS 12 HG2 0.05 0.15 -0.21 -0.04 1.46 1.42 2j97A1 LYS 12 HG3 0.02 -0.03 0.06 -0.04 1.46 1.47 2j97A1 LYS 12 HD2 -0.24 0.01 -0.06 -0.04 1.69 1.35 2j97A1 LYS 12 HD3 -0.57 -0.02 -0.09 -0.04 1.68 0.96 2j97A1 LYS 12 HE2 -0.43 -0.02 -0.03 -0.04 2.99 2.46 2j97A1 LYS 12 HE3 -0.38 -0.03 0.01 -0.04 2.99 2.56 2j97A1 ALA 13 H 0.10 0.12 0.17 -0.55 8.40 8.25 2j97A1 ALA 13 HA 0.13 0.24 0.72 -0.75 4.34 4.67 2j97A1 ALA 13 HB3 0.06 -0.01 0.12 -0.04 1.41 1.55 2j97A1 THR 14 H 0.20 0.58 0.44 -0.55 8.28 8.95 2j97A1 THR 14 HA 0.11 0.13 0.89 -0.75 4.39 4.76 2j97A1 THR 14 HB 0.31 -0.07 -0.08 -0.04 4.32 4.44 2j97A1 THR 14 HG23 0.05 0.04 -0.16 -0.04 1.22 1.11 2j97A1 LYS 15 H 0.03 0.20 0.24 -0.55 8.42 8.33 2j97A1 LYS 15 HA 0.05 0.28 1.01 -0.75 4.32 4.91 2j97A1 LYS 15 HB2 0.01 -0.04 0.14 -0.04 1.87 1.95 2j97A1 LYS 15 HB3 -0.02 -0.05 0.18 -0.04 1.79 1.86 2j97A1 LYS 15 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.42 2j97A1 LYS 15 HG3 -0.00 0.15 0.18 -0.04 1.46 1.75 2j97A1 LYS 15 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2j97A1 LYS 15 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 2j97A1 LYS 15 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2j97A1 LYS 15 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2j97A1 GLY 16 H -0.01 0.53 0.35 -0.55 8.43 8.76 2j97A1 GLY 16 HA2 -0.38 0.22 1.03 -0.51 4.01 4.38 2j97A1 GLY 16 HA3 -0.30 -0.02 0.28 -0.51 4.01 3.46 2j97A1 GLU 17 H -0.56 0.57 0.37 -0.55 8.60 8.43 2j97A1 GLU 17 HA -0.22 0.31 0.81 -0.75 4.29 4.44 2j97A1 GLU 17 HB2 -0.25 0.01 -0.26 -0.04 2.09 1.56 2j97A1 GLU 17 HB3 -0.90 -0.07 -0.06 -0.04 1.99 0.92 2j97A1 GLU 17 HG2 -0.12 0.02 -0.11 -0.04 2.34 2.10 2j97A1 GLU 17 HG3 -0.11 0.16 -0.24 -0.04 2.34 2.11 2j97A1 GLY 18 H -0.14 0.68 0.17 -0.55 8.43 8.60 2j97A1 GLY 18 HA2 -0.09 0.04 0.76 -0.51 4.01 4.21 2j97A1 GLY 18 HA3 -0.07 0.30 0.46 -0.51 4.01 4.18 2j97A1 ASP 19 H 0.00 0.25 0.18 -0.55 8.40 8.28 2j97A1 ASP 19 HA 0.03 -0.01 0.41 -0.75 4.63 4.31 2j97A1 ASP 19 HB2 0.01 0.04 0.14 -0.04 2.71 2.85 2j97A1 ASP 19 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 2j97A1 GLY 20 H 0.02 0.13 0.21 -0.55 8.43 8.24 2j97A1 GLY 20 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 2j97A1 GLY 20 HA3 0.00 0.11 0.45 -0.51 4.01 4.06 2j97A1 GLY 21 H 0.01 0.27 -0.20 -0.55 8.43 7.96 2j97A1 GLY 21 HA2 0.01 0.01 0.24 -0.51 4.01 3.76 2j97A1 GLY 21 HA3 0.01 0.04 0.40 -0.51 4.01 3.95 2j97A1 ILE 22 H -0.02 0.25 -0.45 -0.55 8.25 7.48 2j97A1 ILE 22 HA -0.02 0.05 0.51 -0.75 4.18 3.96 2j97A1 ILE 22 HB -0.03 -0.03 -0.01 -0.04 1.89 1.78 2j97A1 ILE 22 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.40 2j97A1 ILE 22 HG13 -0.01 0.03 -0.09 -0.04 1.21 1.10 2j97A1 ILE 22 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.76 2j97A1 ILE 22 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.80 2j97A1 THR 23 H -0.03 0.12 0.22 -0.55 8.28 8.05 2j97A1 THR 23 HA -0.09 0.23 1.02 -0.75 4.39 4.80 2j97A1 THR 23 HB -0.03 0.03 0.18 -0.04 4.32 4.46 2j97A1 THR 23 HG23 -0.04 0.04 -0.04 -0.04 1.22 1.14 2j97A1 SER 24 H -0.03 0.55 0.34 -0.55 8.46 8.78 2j97A1 SER 24 HA 0.01 0.17 0.79 -0.75 4.49 4.71 2j97A1 SER 24 HB2 0.06 -0.02 0.03 -0.04 3.95 3.98 2j97A1 SER 24 HB3 0.01 0.08 -0.19 -0.04 3.93 3.79 2j97A1 GLU 25 H 0.04 0.22 0.24 -0.55 8.60 8.54 2j97A1 GLU 25 HA 0.12 0.25 0.99 -0.75 4.29 4.89 2j97A1 GLU 25 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 2j97A1 GLU 25 HB3 0.05 0.03 0.06 -0.04 1.99 2.09 2j97A1 GLU 25 HG2 0.03 -0.06 -0.20 -0.04 2.34 2.07 2j97A1 GLU 25 HG3 0.02 0.01 -0.02 -0.04 2.34 2.32 2j97A1 GLY 26 H 0.17 0.44 0.37 -0.55 8.43 8.87 2j97A1 GLY 26 HA2 -0.08 0.10 0.81 -0.51 4.01 4.34 2j97A1 GLY 26 HA3 -0.40 0.06 0.24 -0.51 4.01 3.40 2j97A1 ASN 27 H -0.13 0.59 0.36 -0.55 8.53 8.80 2j97A1 ASN 27 HA 0.13 0.16 0.87 -0.75 4.76 5.16 2j97A1 ASN 27 HB2 0.03 0.01 0.18 -0.04 2.88 3.05 2j97A1 ASN 27 HB3 0.08 0.03 -0.11 -0.04 2.79 2.75 2j97A1 ASN 27 HD21 0.06 0.01 -0.07 -0.04 7.03 6.99 2j97A1 ASN 27 HD22 0.07 0.01 -0.04 -0.04 7.74 7.73 2j97A1 ALA 28 H 0.25 0.73 0.31 -0.55 8.40 9.15 2j97A1 ALA 28 HA 0.17 0.23 1.05 -0.75 4.34 5.03 2j97A1 ALA 28 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 2j97A1 LEU 29 H 0.02 0.63 0.34 -0.55 8.37 8.82 2j97A1 LEU 29 HA -0.08 0.37 1.00 -0.75 4.35 4.89 2j97A1 LEU 29 HB2 -0.01 -0.12 0.15 -0.04 1.64 1.63 2j97A1 LEU 29 HB3 -0.17 0.01 0.03 -0.04 1.64 1.46 2j97A1 LEU 29 HG -0.13 0.06 -0.12 -0.04 1.64 1.41 2j97A1 LEU 29 HD13 0.04 -0.01 -0.21 -0.04 0.93 0.70 2j97A1 LEU 29 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 2j97A1 TYR 30 H -0.31 0.68 0.35 -0.55 8.29 8.47 2j97A1 TYR 30 HA -0.52 0.12 0.89 -0.75 4.56 4.30 2j97A1 TYR 30 HB2 0.03 0.09 -0.38 -0.04 3.06 2.76 2j97A1 TYR 30 HB3 -0.17 -0.06 -0.46 -0.04 2.98 2.25 2j97A1 TYR 30 HD2 0.17 0.03 -0.50 -0.04 7.15 6.81 2j97A1 TYR 30 HE2 0.11 0.09 -0.42 -0.04 6.85 6.58 2j97A1 ASN 31 H -0.05 0.57 0.25 -0.55 8.53 8.76 2j97A1 ASN 31 HA -0.19 0.22 0.77 -0.75 4.76 4.81 2j97A1 ASN 31 HB2 -0.14 -0.02 0.05 -0.04 2.88 2.73 2j97A1 ASN 31 HB3 0.10 0.02 -0.08 -0.04 2.79 2.79 2j97A1 ASN 31 HD21 0.03 -0.05 -0.19 -0.04 7.03 6.79 2j97A1 ASN 31 HD22 -0.37 -0.06 -0.25 -0.04 7.74 7.02 2j97A1 ASN 32 H 0.06 0.26 0.08 -0.55 8.53 8.39 2j97A1 ASN 32 HA 0.14 0.07 0.27 -0.75 4.76 4.48 2j97A1 ASN 32 HB2 0.40 0.17 0.32 -0.04 2.88 3.73 2j97A1 ASN 32 HB3 0.21 0.02 0.08 -0.04 2.79 3.06 2j97A1 ASN 32 HD21 0.09 0.02 -0.02 -0.04 7.03 7.08 2j97A1 ASN 32 HD22 0.10 0.03 0.05 -0.04 7.74 7.88 2j97A1 ALA 37 HA 0.27 -0.02 -0.20 -0.75 4.34 3.63 2j97A1 ALA 37 HB3 0.09 0.00 -0.12 -0.04 1.41 1.34 2j97A1 PHE 38 H 0.47 0.61 0.24 -0.55 8.34 9.11 2j97A1 PHE 38 HA 0.23 0.12 0.72 -0.75 4.62 4.95 2j97A1 PHE 38 HB2 0.21 -0.07 0.17 -0.04 3.15 3.42 2j97A1 PHE 38 HB3 0.21 0.03 0.02 -0.04 3.06 3.27 2j97A1 PHE 38 HD2 0.15 0.04 0.05 -0.04 7.28 7.48 2j97A1 PHE 38 HE2 0.10 -0.02 -0.00 -0.04 7.38 7.41 2j97A1 PHE 38 HZ 0.07 -0.02 -0.01 -0.04 7.32 7.31 2j97A1 MET 39 H -0.15 0.20 0.18 -0.55 8.47 8.15 2j97A1 MET 39 HA -0.33 0.08 0.64 -0.75 4.52 4.16 2j97A1 MET 39 HB2 -2.24 0.05 0.03 -0.04 2.15 -0.04 2j97A1 MET 39 HB3 -0.72 -0.01 0.07 -0.04 2.03 1.34 2j97A1 MET 39 HG2 -0.36 -0.05 -0.17 -0.04 2.63 2.00 2j97A1 MET 39 HG3 -0.85 0.02 -0.02 -0.04 2.56 1.67 2j97A1 MET 39 HE3 -0.17 -0.02 -0.28 -0.04 2.10 1.60 2j97A1 TYR 40 H -0.07 0.71 0.50 -0.55 8.29 8.88 2j97A1 TYR 40 HA 0.02 0.19 1.02 -0.75 4.56 5.03 2j97A1 TYR 40 HB2 0.03 0.05 0.02 -0.04 3.06 3.11 2j97A1 TYR 40 HB3 0.09 -0.07 -0.03 -0.04 2.98 2.93 2j97A1 TYR 40 HD2 0.04 0.07 -0.33 -0.04 7.15 6.89 2j97A1 TYR 40 HE2 0.04 -0.00 -0.10 -0.04 6.85 6.75 2j97A1 ALA 41 H 0.03 0.38 0.38 -0.55 8.40 8.65 2j97A1 ALA 41 HA 0.11 0.22 0.81 -0.75 4.34 4.73 2j97A1 ALA 41 HB3 0.05 0.00 -0.11 -0.04 1.41 1.32 2j97A1 TYR 42 H 0.15 0.57 0.32 -0.55 8.29 8.77 2j97A1 TYR 42 HA 0.01 0.26 0.93 -0.75 4.56 5.00 2j97A1 TYR 42 HB2 -0.06 -0.01 -0.28 -0.04 3.06 2.67 2j97A1 TYR 42 HB3 -0.00 0.00 -0.00 -0.04 2.98 2.94 2j97A1 TYR 42 HD2 -0.22 0.01 -0.33 -0.04 7.15 6.57 2j97A1 TYR 42 HE2 -0.11 0.03 -0.29 -0.04 6.85 6.44 2j97A1 VAL 43 H -0.19 0.66 0.32 -0.55 8.24 8.47 2j97A1 VAL 43 HA 0.00 0.37 1.13 -0.75 4.13 4.87 2j97A1 VAL 43 HB -0.01 -0.06 0.19 -0.04 2.12 2.20 2j97A1 VAL 43 HG13 0.07 0.00 -0.10 -0.04 0.97 0.90 2j97A1 VAL 43 HG23 0.07 -0.01 -0.13 -0.04 0.95 0.84 2j97A1 THR 44 H 0.01 0.59 0.32 -0.55 8.28 8.65 2j97A1 THR 44 HA -0.13 0.18 0.78 -0.75 4.39 4.46 2j97A1 THR 44 HB -0.61 0.01 -0.32 -0.04 4.32 3.35 2j97A1 THR 44 HG23 0.08 0.01 -0.12 -0.04 1.22 1.14 2j97A1 THR 45 H 0.02 0.16 0.22 -0.55 8.28 8.13 2j97A1 THR 45 HA 0.11 0.22 0.86 -0.75 4.39 4.82 2j97A1 THR 45 HB 0.04 0.04 0.19 -0.04 4.32 4.55 2j97A1 THR 45 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 2j97A1 LYS 46 H 0.05 0.06 -0.00 -0.55 8.42 7.97 2j97A1 LYS 46 HA -0.21 0.24 0.83 -0.75 4.32 4.43 2j97A1 LYS 46 HB2 -0.11 0.10 0.06 -0.04 1.87 1.89 2j97A1 LYS 46 HB3 -0.04 0.01 -0.10 -0.04 1.79 1.62 2j97A1 LYS 46 HG2 -0.01 -0.17 -0.03 -0.04 1.46 1.20 2j97A1 LYS 46 HG3 -0.04 -0.00 -0.23 -0.04 1.46 1.14 2j97A1 LYS 46 HD2 -0.03 0.03 -0.32 -0.04 1.69 1.33 2j97A1 LYS 46 HD3 -0.05 0.06 -0.15 -0.04 1.68 1.50 2j97A1 LYS 46 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2j97A1 LYS 46 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2j97A1 PRO 47 HA -0.43 0.08 0.52 -0.51 4.44 4.10 2j97A1 PRO 47 HB2 -0.14 0.03 0.02 -0.04 2.28 2.14 2j97A1 PRO 47 HB3 -0.40 0.04 0.04 -0.04 2.02 1.67 2j97A1 PRO 47 HG2 -0.14 0.04 -0.06 -0.04 2.03 1.83 2j97A1 PRO 47 HG3 -0.13 0.05 0.01 -0.04 2.03 1.93 2j97A1 PRO 47 HD2 -0.22 0.11 0.19 -0.04 3.68 3.73 2j97A1 PRO 47 HD3 -0.52 0.18 0.10 -0.04 3.65 3.37 2j97A1 GLY 48 H 0.04 0.17 0.10 -0.55 8.43 8.19 2j97A1 GLY 48 HA2 0.04 0.02 0.27 -0.51 4.01 3.83 2j97A1 GLY 48 HA3 -0.01 0.11 0.20 -0.51 4.01 3.79 2j97A1 MET 49 H 0.19 0.07 -0.39 -0.55 8.47 7.79 2j97A1 MET 49 HA -0.14 0.05 0.20 -0.75 4.52 3.87 2j97A1 MET 49 HB2 -0.78 0.01 -0.12 -0.04 2.15 1.22 2j97A1 MET 49 HB3 -0.35 -0.02 -0.12 -0.04 2.03 1.50 2j97A1 MET 49 HG2 -0.03 0.10 -0.37 -0.04 2.63 2.29 2j97A1 MET 49 HG3 -0.06 -0.05 -0.23 -0.04 2.56 2.18 2j97A1 MET 49 HE3 -0.06 0.01 -0.41 -0.04 2.10 1.60 2j97A1 LYS 50 H -0.22 0.63 0.44 -0.55 8.42 8.72 2j97A1 LYS 50 HA 0.05 0.23 0.91 -0.75 4.32 4.76 2j97A1 LYS 50 HB2 0.16 0.04 0.12 -0.04 1.87 2.15 2j97A1 LYS 50 HB3 0.15 -0.04 0.08 -0.04 1.79 1.94 2j97A1 LYS 50 HG2 0.01 0.10 0.03 -0.04 1.46 1.56 2j97A1 LYS 50 HG3 0.07 -0.09 0.03 -0.04 1.46 1.44 2j97A1 LYS 50 HD2 0.08 -0.01 0.01 -0.04 1.69 1.73 2j97A1 LYS 50 HD3 0.08 0.13 -0.21 -0.04 1.68 1.64 2j97A1 LYS 50 HE2 0.04 -0.03 0.03 -0.04 2.99 2.99 2j97A1 LYS 50 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 2j97A1 TYR 51 H -0.42 0.37 0.36 -0.55 8.29 8.05 2j97A1 TYR 51 HA -0.10 0.23 0.64 -0.75 4.56 4.58 2j97A1 TYR 51 HB2 -0.06 0.03 -0.01 -0.04 3.06 2.97 2j97A1 TYR 51 HB3 -0.04 0.04 -0.13 -0.04 2.98 2.81 2j97A1 TYR 51 HD2 -0.05 0.01 -0.33 -0.04 7.15 6.74 2j97A1 TYR 51 HE2 -0.03 -0.01 -0.18 -0.04 6.85 6.59 2j97A1 VAL 52 H -0.01 0.55 0.32 -0.55 8.24 8.55 2j97A1 VAL 52 HA -0.24 0.21 1.01 -0.75 4.13 4.36 2j97A1 VAL 52 HB -0.25 0.11 -0.05 -0.04 2.12 1.89 2j97A1 VAL 52 HG13 -0.90 -0.02 -0.29 -0.04 0.97 -0.28 2j97A1 VAL 52 HG23 -0.15 0.01 -0.15 -0.04 0.95 0.62 2j97A1 LYS 53 H -0.03 0.48 0.18 -0.55 8.42 8.50 2j97A1 LYS 53 HA 0.08 0.18 0.79 -0.75 4.32 4.61 2j97A1 LYS 53 HB2 0.02 -0.00 0.19 -0.04 1.87 2.03 2j97A1 LYS 53 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.74 2j97A1 LYS 53 HG2 0.12 -0.01 -0.16 -0.04 1.46 1.37 2j97A1 LYS 53 HG3 0.06 -0.00 -0.07 -0.04 1.46 1.41 2j97A1 LYS 53 HD2 0.05 0.03 -0.13 -0.04 1.69 1.60 2j97A1 LYS 53 HD3 0.15 0.00 -0.20 -0.04 1.68 1.59 2j97A1 LYS 53 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 2j97A1 LYS 53 HE3 0.01 -0.00 -0.11 -0.04 2.99 2.84 2j97A1 TRP 54 H 0.15 0.95 0.23 -0.55 7.97 8.75 2j97A1 TRP 54 HA -0.15 0.02 0.64 -0.75 4.62 4.38 2j97A1 TRP 54 HB2 -0.14 -0.09 -0.07 -0.04 3.23 2.89 2j97A1 TRP 54 HB3 -0.20 0.04 0.13 -0.04 3.23 3.16 2j97A1 TRP 54 HD1 -0.49 -0.06 0.01 -0.04 7.22 6.64 2j97A1 TRP 54 HE1 -0.25 0.36 0.04 -0.04 10.20 10.32 2j97A1 TRP 54 HE3 -0.14 -0.03 -0.03 -0.04 7.59 7.35 2j97A1 TRP 54 HZ2 -0.44 -0.02 -0.37 -0.04 7.44 6.57 2j97A1 TRP 54 HZ3 -0.12 0.02 -0.09 -0.04 7.13 6.90 2j97A1 TRP 54 HH2 -0.74 -0.02 -0.23 -0.04 7.19 6.15 2j97A1 GLU 55 H -0.40 0.14 0.18 -0.55 8.60 7.98 2j97A1 GLU 55 HA -0.30 -0.02 0.48 -0.75 4.29 3.69 2j97A1 GLU 55 HB2 -0.53 0.02 -0.11 -0.04 2.09 1.43 2j97A1 GLU 55 HB3 -0.36 0.00 0.09 -0.04 1.99 1.68 2j97A1 GLU 55 HG2 -0.66 0.02 0.13 -0.04 2.34 1.79 2j97A1 GLU 55 HG3 -1.91 -0.02 0.04 -0.04 2.34 0.41 2j97A1 HIS 56 H -0.16 0.18 0.12 -0.55 8.41 8.02 2j97A1 HIS 56 HA -0.33 0.07 -0.19 -0.75 4.63 3.43 2j97A1 HIS 56 HB2 -0.13 0.29 0.13 -0.04 3.26 3.52 2j97A1 HIS 56 HB3 -0.12 -0.06 -0.24 -0.04 3.20 2.74 2j97A1 HIS 56 HD2 -0.01 -0.08 -0.03 -0.04 6.97 6.81 2j97A1 HIS 56 HE1 -0.06 0.32 0.15 -0.04 7.75 8.11 2j97A1 ASP 57 H -0.09 0.17 0.06 -0.55 8.40 7.99 2j97A1 ASP 57 HA -0.05 0.10 0.44 -0.75 4.63 4.36 2j97A1 ASP 57 HB2 -0.06 0.02 0.03 -0.04 2.71 2.65 2j97A1 ASP 57 HB3 -0.06 0.00 0.18 -0.04 2.70 2.77 2j97A1 SER 58 H -0.04 0.20 0.08 -0.55 8.46 8.14 2j97A1 SER 58 HA 0.01 0.23 -0.11 -0.75 4.49 3.87 2j97A1 SER 58 HB2 -0.04 -0.07 0.11 -0.04 3.95 3.91 2j97A1 SER 58 HB3 -0.04 0.87 0.01 -0.04 3.93 4.72 2j97A1 GLY 59 H -0.01 0.06 0.01 -0.55 8.43 7.94 2j97A1 GLY 59 HA2 -0.03 0.29 0.34 -0.51 4.01 4.09 2j97A1 GLY 59 HA3 -0.03 0.03 0.31 -0.51 4.01 3.81 2j97A1 VAL 60 H -0.02 0.08 0.13 -0.55 8.24 7.88 2j97A1 VAL 60 HA -0.06 0.14 0.05 -0.75 4.13 3.50 2j97A1 VAL 60 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 2j97A1 VAL 60 HG13 -0.00 0.01 -0.28 -0.04 0.97 0.66 2j97A1 VAL 60 HG23 -0.03 -0.01 -0.00 -0.04 0.95 0.87 2j97A1 VAL 61 H -0.03 0.79 0.26 -0.55 8.24 8.70 2j97A1 VAL 61 HA 0.03 0.11 0.91 -0.75 4.13 4.43 2j97A1 VAL 61 HB 0.04 0.06 0.10 -0.04 2.12 2.28 2j97A1 VAL 61 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 2j97A1 VAL 61 HG23 0.13 0.03 -0.09 -0.04 0.95 0.98 2j97A1 THR 62 H 0.01 0.17 0.14 -0.55 8.28 8.04 2j97A1 THR 62 HA 0.05 0.26 0.85 -0.75 4.39 4.80 2j97A1 THR 62 HB -0.06 -0.02 0.14 -0.04 4.32 4.35 2j97A1 THR 62 HG23 -0.20 -0.01 -0.16 -0.04 1.22 0.82 2j97A1 VAL 63 H 0.06 0.63 0.32 -0.55 8.24 8.70 2j97A1 VAL 63 HA 0.01 0.17 0.98 -0.75 4.13 4.54 2j97A1 VAL 63 HB -0.09 -0.07 0.08 -0.04 2.12 1.99 2j97A1 VAL 63 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.77 2j97A1 VAL 63 HG23 -0.08 0.02 -0.17 -0.04 0.95 0.69 2j97A1 GLU 64 H 0.02 0.14 0.18 -0.55 8.60 8.39 2j97A1 GLU 64 HA 0.08 0.21 0.68 -0.75 4.29 4.51 2j97A1 GLU 64 HB2 0.03 -0.02 0.10 -0.04 2.09 2.16 2j97A1 GLU 64 HB3 0.04 -0.08 0.13 -0.04 1.99 2.03 2j97A1 GLU 64 HG2 0.06 0.09 -0.07 -0.04 2.34 2.39 2j97A1 GLU 64 HG3 0.07 0.12 0.15 -0.04 2.34 2.64 2j97A1 LEU 65 H 0.07 0.69 0.26 -0.55 8.37 8.84 2j97A1 LEU 65 HA 0.10 0.13 0.97 -0.75 4.35 4.80 2j97A1 LEU 65 HB2 0.08 0.05 -0.23 -0.04 1.64 1.49 2j97A1 LEU 65 HB3 0.24 0.09 -0.18 -0.04 1.64 1.75 2j97A1 LEU 65 HG -0.08 -0.04 -0.43 -0.04 1.64 1.05 2j97A1 LEU 65 HD13 -0.49 -0.03 -0.42 -0.04 0.93 -0.05 2j97A1 LEU 65 HD23 -0.01 0.01 -0.39 -0.04 0.89 0.45 2j97A1 GLU 66 H 0.18 0.66 0.18 -0.55 8.60 9.08 2j97A1 GLU 66 HA 0.12 0.07 0.70 -0.75 4.29 4.43 2j97A1 GLU 66 HB2 0.21 -0.08 0.09 -0.04 2.09 2.27 2j97A1 GLU 66 HB3 0.13 0.05 0.08 -0.04 1.99 2.22 2j97A1 GLU 66 HG2 0.09 -0.04 -0.02 -0.04 2.34 2.33 2j97A1 GLU 66 HG3 0.13 0.03 -0.22 -0.04 2.34 2.24 2j97A1 PRO 67 HA 0.11 0.08 0.44 -0.51 4.44 4.56 2j97A1 PRO 67 HB2 0.05 0.00 0.05 -0.04 2.28 2.34 2j97A1 PRO 67 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 2j97A1 PRO 67 HG2 0.05 -0.00 0.10 -0.04 2.03 2.14 2j97A1 PRO 67 HG3 0.07 0.04 0.10 -0.04 2.03 2.20 2j97A1 PRO 67 HD2 0.08 0.04 0.22 -0.04 3.68 3.98 2j97A1 PRO 67 HD3 0.09 0.16 0.25 -0.04 3.65 4.10 2j97A1 PRO 68 HA -0.29 0.25 0.32 -0.51 4.44 4.21 2j97A1 PRO 68 HB2 -0.24 -0.02 -0.28 -0.04 2.28 1.70 2j97A1 PRO 68 HB3 -1.86 0.04 -0.18 -0.04 2.02 -0.03 2j97A1 PRO 68 HG2 -0.06 0.00 0.00 -0.04 2.03 1.94 2j97A1 PRO 68 HG3 -0.31 -0.10 0.04 -0.04 2.03 1.62 2j97A1 PRO 68 HD2 -0.02 0.05 0.18 -0.04 3.68 3.85 2j97A1 PRO 68 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 2j97A1 CYS 69 H -0.12 0.73 0.32 -0.55 8.50 8.88 2j97A1 CYS 69 HA 0.02 0.09 0.75 -0.75 4.58 4.68 2j97A1 CYS 69 HB2 0.02 0.01 0.11 -0.04 2.97 3.08 2j97A1 CYS 69 HB3 -0.07 0.06 0.28 -0.04 2.97 3.20 2j97A1 ARG 70 H 0.01 0.18 0.11 -0.55 8.46 8.21 2j97A1 ARG 70 HA -0.36 0.30 0.91 -0.75 4.34 4.43 2j97A1 ARG 70 HB2 -0.44 0.02 0.01 -0.04 1.90 1.45 2j97A1 ARG 70 HB3 -0.06 -0.02 0.02 -0.04 1.80 1.70 2j97A1 ARG 70 HG2 0.00 0.00 0.09 -0.04 1.67 1.72 2j97A1 ARG 70 HG3 -0.05 -0.01 -0.05 -0.04 1.67 1.52 2j97A1 ARG 70 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 2j97A1 ARG 70 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 2j97A1 PHE 71 H -0.44 0.64 0.33 -0.55 8.34 8.32 2j97A1 PHE 71 HA -0.11 0.09 0.67 -0.75 4.62 4.52 2j97A1 PHE 71 HB2 -0.07 0.06 0.03 -0.04 3.15 3.13 2j97A1 PHE 71 HB3 -0.08 0.05 -0.18 -0.04 3.06 2.81 2j97A1 PHE 71 HD2 -0.10 0.14 -0.24 -0.04 7.28 7.05 2j97A1 PHE 71 HE2 -0.07 -0.01 -0.17 -0.04 7.38 7.09 2j97A1 PHE 71 HZ -0.05 -0.01 -0.11 -0.04 7.32 7.11 2j97A1 VAL 72 H 0.01 0.13 0.13 -0.55 8.24 7.96 2j97A1 VAL 72 HA -0.18 0.25 0.78 -0.75 4.13 4.23 2j97A1 VAL 72 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 2j97A1 VAL 72 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.65 2j97A1 VAL 72 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.69 2j97A1 ILE 73 H -0.13 0.63 0.38 -0.55 8.25 8.58 2j97A1 ILE 73 HA 0.02 0.14 0.59 -0.75 4.18 4.18 2j97A1 ILE 73 HB 0.02 0.08 0.14 -0.04 1.89 2.09 2j97A1 ILE 73 HG12 -0.13 -0.00 0.03 -0.04 1.49 1.35 2j97A1 ILE 73 HG13 -0.05 -0.01 -0.19 -0.04 1.21 0.92 2j97A1 ILE 73 HG23 0.08 -0.00 -0.13 -0.04 0.93 0.84 2j97A1 ILE 73 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.78 2j97A1 ASP 74 H 0.00 0.16 0.09 -0.55 8.40 8.10 2j97A1 ASP 74 HA -0.02 0.02 0.58 -0.75 4.63 4.47 2j97A1 ASP 74 HB2 -0.00 0.05 0.09 -0.04 2.71 2.81 2j97A1 ASP 74 HB3 -0.01 0.05 -0.03 -0.04 2.70 2.67 2j97A1 THR 75 H -0.02 0.25 0.05 -0.55 8.28 8.01 2j97A1 THR 75 HA -0.01 0.18 0.60 -0.75 4.39 4.41 2j97A1 THR 75 HB -0.01 -0.02 0.15 -0.04 4.32 4.39 2j97A1 THR 75 HG23 -0.03 0.04 -0.24 -0.04 1.22 0.95 2j97A1 PRO 76 HA -0.01 0.10 0.43 -0.51 4.44 4.46 2j97A1 PRO 76 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 2j97A1 PRO 76 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2j97A1 PRO 76 HG2 -0.00 0.05 0.08 -0.04 2.03 2.11 2j97A1 PRO 76 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2j97A1 PRO 76 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 2j97A1 PRO 76 HD3 -0.01 0.16 0.20 -0.04 3.65 3.96 2j97A1 THR 77 H -0.01 0.08 -0.29 -0.55 8.28 7.52 2j97A1 THR 77 HA -0.01 0.19 0.86 -0.75 4.39 4.67 2j97A1 THR 77 HB -0.01 0.01 0.14 -0.04 4.32 4.42 2j97A1 THR 77 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 2j97A1 GLY 78 H -0.01 0.41 -0.29 -0.55 8.43 7.99 2j97A1 GLY 78 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 2j97A1 GLY 78 HA3 -0.01 0.20 0.80 -0.51 4.01 4.48 2j97A1 PRO 79 HA -0.03 0.17 0.49 -0.51 4.44 4.56 2j97A1 PRO 79 HB2 -0.04 0.00 -0.08 -0.04 2.28 2.13 2j97A1 PRO 79 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.98 2j97A1 PRO 79 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 2j97A1 PRO 79 HG3 -0.02 0.02 0.06 -0.04 2.03 2.06 2j97A1 PRO 79 HD2 -0.01 0.14 0.23 -0.04 3.68 3.99 2j97A1 PRO 79 HD3 -0.01 0.09 0.19 -0.04 3.65 3.88 2j97A1 GLN 80 H -0.07 0.66 0.38 -0.55 8.47 8.90 2j97A1 GLN 80 HA -0.06 0.15 0.88 -0.75 4.36 4.58 2j97A1 GLN 80 HB2 -0.07 -0.00 0.04 -0.04 2.15 2.08 2j97A1 GLN 80 HB3 -0.08 0.02 -0.06 -0.04 2.02 1.86 2j97A1 GLN 80 HG2 -0.03 0.06 -0.10 -0.04 2.40 2.28 2j97A1 GLN 80 HG3 -0.03 0.16 -0.34 -0.04 2.39 2.13 2j97A1 GLN 80 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 2j97A1 GLN 80 HE22 -0.02 0.03 -0.12 -0.04 7.69 7.54 2j97A1 ILE 81 H -0.10 0.18 0.13 -0.55 8.25 7.92 2j97A1 ILE 81 HA -0.30 0.12 0.64 -0.75 4.18 3.90 2j97A1 ILE 81 HB -0.11 0.03 0.09 -0.04 1.89 1.86 2j97A1 ILE 81 HG12 -0.13 -0.01 -0.13 -0.04 1.49 1.17 2j97A1 ILE 81 HG13 -0.09 -0.03 -0.06 -0.04 1.21 0.98 2j97A1 ILE 81 HG23 -0.60 -0.01 -0.20 -0.04 0.93 0.08 2j97A1 ILE 81 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.78 2j97A1 LYS 82 H -0.71 0.73 0.42 -0.55 8.42 8.31 2j97A1 LYS 82 HA -0.29 0.00 0.91 -0.75 4.32 4.19 2j97A1 LYS 82 HB2 -1.95 0.00 0.05 -0.04 1.87 -0.06 2j97A1 LYS 82 HB3 -0.48 0.00 0.06 -0.04 1.79 1.33 2j97A1 LYS 82 HG2 -0.49 0.05 -0.09 -0.04 1.46 0.90 2j97A1 LYS 82 HG3 -0.36 0.00 -0.06 -0.04 1.46 0.99 2j97A1 LYS 82 HD2 -0.14 0.00 -0.08 -0.04 1.69 1.42 2j97A1 LYS 82 HD3 -0.20 0.00 -0.22 -0.04 1.68 1.22 2j97A1 LYS 82 HE2 -0.14 0.01 -0.20 -0.04 2.99 2.61 2j97A1 LYS 82 HE3 -0.09 -0.02 -0.10 -0.04 2.99 2.75 2j97A1 TYR 83 H -0.00 0.63 0.26 -0.55 8.29 8.62 2j97A1 TYR 83 HA -0.09 0.26 0.83 -0.75 4.56 4.80 2j97A1 TYR 83 HB2 0.06 -0.05 -0.12 -0.04 3.06 2.91 2j97A1 TYR 83 HB3 -0.28 -0.00 -0.21 -0.04 2.98 2.45 2j97A1 TYR 83 HD2 -0.10 -0.01 -0.44 -0.04 7.15 6.56 2j97A1 TYR 83 HE2 -0.05 0.10 -0.21 -0.04 6.85 6.66 2j97A1 LEU 84 H 0.09 0.75 0.25 -0.55 8.37 8.91 2j97A1 LEU 84 HA 0.07 0.24 1.03 -0.75 4.35 4.93 2j97A1 LEU 84 HB2 0.08 -0.01 0.02 -0.04 1.64 1.68 2j97A1 LEU 84 HB3 -0.04 0.07 0.20 -0.04 1.64 1.83 2j97A1 LEU 84 HG -0.67 -0.05 -0.30 -0.04 1.64 0.57 2j97A1 LEU 84 HD13 -0.31 0.01 -0.15 -0.04 0.93 0.44 2j97A1 LEU 84 HD23 -0.37 -0.00 -0.08 -0.04 0.89 0.40 2j97A1 TYR 85 H 0.21 0.79 0.34 -0.55 8.29 9.08 2j97A1 TYR 85 HA 0.01 0.21 0.86 -0.75 4.56 4.89 2j97A1 TYR 85 HB2 0.16 -0.10 0.09 -0.04 3.06 3.18 2j97A1 TYR 85 HB3 0.09 0.10 -0.11 -0.04 2.98 3.02 2j97A1 TYR 85 HD2 0.08 0.24 -0.17 -0.04 7.15 7.27 2j97A1 TYR 85 HE2 0.04 0.06 -0.08 -0.04 6.85 6.82 2j97A1 PHE 86 H 0.17 0.20 0.11 -0.55 8.34 8.27 2j97A1 PHE 86 HA 0.09 0.14 0.87 -0.75 4.62 4.96 2j97A1 PHE 86 HB2 0.05 -0.03 0.10 -0.04 3.15 3.23 2j97A1 PHE 86 HB3 0.03 0.09 0.09 -0.04 3.06 3.24 2j97A1 PHE 86 HD2 0.03 0.07 0.03 -0.04 7.28 7.37 2j97A1 PHE 86 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 2j97A1 PHE 86 HZ -0.02 0.01 -0.02 -0.04 7.32 7.24 2j97A1 VAL 87 H 0.21 0.54 0.22 -0.55 8.24 8.66 2j97A1 VAL 87 HA 0.09 0.14 0.61 -0.75 4.13 4.22 2j97A1 VAL 87 HB 0.03 0.02 0.03 -0.04 2.12 2.16 2j97A1 VAL 87 HG13 -0.02 0.00 -0.39 -0.04 0.97 0.51 2j97A1 VAL 87 HG23 0.09 0.10 -0.00 -0.04 0.95 1.09 2j97A1 LYS 88 H 0.06 0.59 0.22 -0.55 8.42 8.73 2j97A1 LYS 88 HA 0.06 -0.04 0.36 -0.75 4.32 3.94 2j97A1 LYS 88 HB2 0.05 0.02 -0.01 -0.04 1.87 1.89 2j97A1 LYS 88 HB3 0.04 -0.01 0.15 -0.04 1.79 1.93 2j97A1 LYS 88 HG2 0.03 0.02 -0.29 -0.04 1.46 1.17 2j97A1 LYS 88 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.40 2j97A1 LYS 88 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2j97A1 LYS 88 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 2j97A1 LYS 88 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2j97A1 LYS 88 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2j97A1 ASN 89 H 0.02 0.11 0.18 -0.55 8.53 8.29 2j97A1 ASN 89 HA -0.01 0.00 0.31 -0.75 4.76 4.31 2j97A1 ASN 89 HB2 0.02 0.22 -0.18 -0.04 2.88 2.89 2j97A1 ASN 89 HB3 -0.00 -0.04 0.16 -0.04 2.79 2.87 2j97A1 ASN 89 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.96 2j97A1 ASN 89 HD22 0.02 0.04 -0.07 -0.04 7.74 7.68 2j97A1 LEU 90 H -0.00 0.32 -0.23 -0.55 8.37 7.91 2j97A1 LEU 90 HA -0.06 0.02 0.36 -0.75 4.35 3.92 2j97A1 LEU 90 HB2 0.03 0.21 0.11 -0.04 1.64 1.95 2j97A1 LEU 90 HB3 -0.10 -0.07 0.06 -0.04 1.64 1.49 2j97A1 LEU 90 HG -0.18 -0.05 0.00 -0.04 1.64 1.36 2j97A1 LEU 90 HD13 -0.17 0.00 0.08 -0.04 0.93 0.80 2j97A1 LEU 90 HD23 0.06 0.04 -0.05 -0.04 0.89 0.90 2j97A1 ASN 91 H -0.13 0.05 0.22 -0.55 8.53 8.12 2j97A1 ASN 91 HA -0.10 0.28 0.72 -0.75 4.76 4.90 2j97A1 ASN 91 HB2 -0.08 -0.05 0.21 -0.04 2.88 2.92 2j97A1 ASN 91 HB3 -0.08 0.17 0.14 -0.04 2.79 2.98 2j97A1 ASN 91 HD21 -0.09 0.03 0.04 -0.04 7.03 6.97 2j97A1 ASN 91 HD22 -0.07 0.10 0.06 -0.04 7.74 7.79 2j97A1 ASN 92 H -0.09 0.21 0.18 -0.55 8.53 8.28 2j97A1 ASN 92 HA -0.15 0.13 0.32 -0.75 4.76 4.30 2j97A1 ASN 92 HB2 -0.07 -0.00 0.14 -0.04 2.88 2.90 2j97A1 ASN 92 HB3 -0.08 0.04 0.03 -0.04 2.79 2.74 2j97A1 ASN 92 HD21 -0.06 0.05 0.02 -0.04 7.03 7.00 2j97A1 ASN 92 HD22 -0.05 0.01 0.03 -0.04 7.74 7.68 2j97A1 LEU 93 H -0.09 0.08 -0.12 -0.55 8.37 7.69 2j97A1 LEU 93 HA -0.06 0.11 0.39 -0.75 4.35 4.04 2j97A1 LEU 93 HB2 -0.06 0.02 0.11 -0.04 1.64 1.66 2j97A1 LEU 93 HB3 -0.10 -0.03 0.08 -0.04 1.64 1.55 2j97A1 LEU 93 HG -0.05 0.01 -0.09 -0.04 1.64 1.48 2j97A1 LEU 93 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 2j97A1 LEU 93 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 2j97A1 ARG 94 H -0.18 0.08 -0.29 -0.55 8.46 7.52 2j97A1 ARG 94 HA -0.21 0.09 0.40 -0.75 4.34 3.86 2j97A1 ARG 94 HB2 -0.37 0.02 0.10 -0.04 1.90 1.62 2j97A1 ARG 94 HB3 -0.90 0.05 -0.01 -0.04 1.80 0.90 2j97A1 ARG 94 HG2 -0.69 0.05 -0.04 -0.04 1.67 0.95 2j97A1 ARG 94 HG3 -0.30 -0.10 -0.03 -0.04 1.67 1.20 2j97A1 ARG 94 HD2 -0.32 -0.07 0.05 -0.04 3.22 2.84 2j97A1 ARG 94 HD3 -0.93 0.08 -0.02 -0.04 3.22 2.31 2j97A1 ARG 95 H -0.20 0.63 -0.02 -0.55 8.46 8.33 2j97A1 ARG 95 HA -0.09 0.04 0.52 -0.75 4.34 4.06 2j97A1 ARG 95 HB2 -0.26 0.01 0.08 -0.04 1.90 1.69 2j97A1 ARG 95 HB3 -0.54 -0.02 -0.03 -0.04 1.80 1.18 2j97A1 ARG 95 HG2 -1.14 -0.02 -0.01 -0.04 1.67 0.46 2j97A1 ARG 95 HG3 -0.36 0.12 -0.13 -0.04 1.67 1.27 2j97A1 ARG 95 HD2 -0.27 -0.10 -0.17 -0.04 3.22 2.64 2j97A1 ARG 95 HD3 -0.48 -0.02 -0.06 -0.04 3.22 2.62 2j97A1 GLY 96 H -0.08 0.60 -0.28 -0.55 8.43 8.13 2j97A1 GLY 96 HA2 0.01 0.02 0.40 -0.51 4.01 3.92 2j97A1 GLY 96 HA3 -0.02 0.09 0.29 -0.51 4.01 3.86 2j97A1 ALA 97 H 0.01 0.40 -0.11 -0.55 8.40 8.15 2j97A1 ALA 97 HA 0.07 0.03 0.44 -0.75 4.34 4.13 2j97A1 ALA 97 HB3 0.10 0.03 0.09 -0.04 1.41 1.58 2j97A1 VAL 98 H 0.15 0.56 -0.23 -0.55 8.24 8.17 2j97A1 VAL 98 HA 0.17 -0.00 0.42 -0.75 4.13 3.97 2j97A1 VAL 98 HB 0.41 0.15 0.14 -0.04 2.12 2.78 2j97A1 VAL 98 HG13 0.06 -0.02 -0.21 -0.04 0.97 0.76 2j97A1 VAL 98 HG23 0.30 0.03 -0.07 -0.04 0.95 1.17 2j97A1 LEU 99 H 0.16 0.59 -0.07 -0.55 8.37 8.50 2j97A1 LEU 99 HA 0.02 0.00 0.42 -0.75 4.35 4.05 2j97A1 LEU 99 HB2 0.06 0.09 0.14 -0.04 1.64 1.89 2j97A1 LEU 99 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 2j97A1 LEU 99 HG 0.30 0.09 0.07 -0.04 1.64 2.06 2j97A1 LEU 99 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 2j97A1 LEU 99 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.86 2j97A1 GLY 100 H 0.07 0.61 -0.18 -0.55 8.43 8.38 2j97A1 GLY 100 HA2 0.02 0.01 0.49 -0.51 4.01 4.02 2j97A1 GLY 100 HA3 0.05 0.08 0.30 -0.51 4.01 3.92 2j97A1 TYR 101 H 0.19 0.57 -0.14 -0.55 8.29 8.36 2j97A1 TYR 101 HA 0.01 0.02 0.42 -0.75 4.56 4.26 2j97A1 TYR 101 HB2 0.03 0.04 0.12 -0.04 3.06 3.21 2j97A1 TYR 101 HB3 0.04 0.07 0.15 -0.04 2.98 3.19 2j97A1 TYR 101 HD2 0.01 -0.01 -0.17 -0.04 7.15 6.95 2j97A1 TYR 101 HE2 0.00 0.04 -0.09 -0.04 6.85 6.76 2j97A1 ILE 102 H 0.14 0.61 -0.10 -0.55 8.25 8.35 2j97A1 ILE 102 HA 0.08 0.01 0.43 -0.75 4.18 3.94 2j97A1 ILE 102 HB -0.06 0.09 0.12 -0.04 1.89 2.00 2j97A1 ILE 102 HG12 0.12 -0.04 -0.03 -0.04 1.49 1.49 2j97A1 ILE 102 HG13 0.13 0.11 0.03 -0.04 1.21 1.45 2j97A1 ILE 102 HG23 -0.14 -0.01 -0.12 -0.04 0.93 0.62 2j97A1 ILE 102 HD13 -0.06 -0.02 -0.11 -0.04 0.88 0.64 2j97A1 GLY 103 H -0.02 0.64 -0.16 -0.55 8.43 8.34 2j97A1 GLY 103 HA2 -0.04 -0.02 0.41 -0.51 4.01 3.84 2j97A1 GLY 103 HA3 -0.04 0.07 0.32 -0.51 4.01 3.86 2j97A1 ALA 104 H -0.08 0.52 -0.27 -0.55 8.40 8.03 2j97A1 ALA 104 HA -0.07 -0.01 0.32 -0.75 4.34 3.83 2j97A1 ALA 104 HB3 -0.16 0.02 0.09 -0.04 1.41 1.32 2j97A1 THR 105 H -0.16 0.42 -0.22 -0.55 8.28 7.77 2j97A1 THR 105 HA -0.11 0.05 0.55 -0.75 4.39 4.13 2j97A1 THR 105 HB -0.03 0.04 0.13 -0.04 4.32 4.43 2j97A1 THR 105 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 2j97A1 VAL 106 H -0.02 0.72 0.05 -0.55 8.24 8.44 2j97A1 VAL 106 HA 0.03 -0.02 0.40 -0.75 4.13 3.78 2j97A1 VAL 106 HB 0.01 0.09 0.16 -0.04 2.12 2.34 2j97A1 VAL 106 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.89 2j97A1 VAL 106 HG23 0.12 0.01 0.02 -0.04 0.95 1.06 2j97A1 ARG 107 H -0.02 0.53 -0.20 -0.55 8.46 8.20 2j97A1 ARG 107 HA -0.01 0.00 0.27 -0.75 4.34 3.85 2j97A1 ARG 107 HB2 -0.02 -0.07 0.08 -0.04 1.90 1.85 2j97A1 ARG 107 HB3 -0.02 -0.02 0.09 -0.04 1.80 1.82 2j97A1 ARG 107 HG2 -0.04 0.16 0.05 -0.04 1.67 1.79 2j97A1 ARG 107 HG3 -0.03 0.01 -0.17 -0.04 1.67 1.44 2j97A1 ARG 107 HD2 -0.03 -0.04 -0.06 -0.04 3.22 3.05 2j97A1 ARG 107 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.12 2j97A1 LEU 108 H -0.02 0.33 -0.59 -0.55 8.37 7.54 2j97A1 LEU 108 HA -0.01 0.06 0.59 -0.75 4.35 4.23 2j97A1 LEU 108 HB2 -0.02 0.14 0.09 -0.04 1.64 1.80 2j97A1 LEU 108 HB3 -0.02 -0.10 0.09 -0.04 1.64 1.57 2j97A1 LEU 108 HG -0.04 0.20 0.05 -0.04 1.64 1.81 2j97A1 LEU 108 HD13 -0.04 -0.04 0.03 -0.04 0.93 0.84 2j97A1 LEU 108 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2j97A1 GLN 109 H -0.00 0.45 -0.22 -0.55 8.47 8.15 2j97A1 GLN 109 HA -0.00 0.29 0.94 -0.75 4.36 4.83 2j97A1 GLN 109 HB2 0.00 -0.04 0.05 -0.04 2.15 2.12 2j97A1 GLN 109 HB3 -0.00 -0.02 -0.13 -0.04 2.02 1.83 2j97A1 GLN 109 HG2 0.00 0.19 0.14 -0.04 2.40 2.69 2j97A1 GLN 109 HG3 0.01 0.00 0.08 -0.04 2.39 2.44 2j97A1 GLN 109 HE21 0.01 -0.09 -0.07 -0.04 6.97 6.78 2j97A1 GLN 109 HE22 -0.00 0.07 -0.07 -0.04 7.69 7.65