============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 18 1.000 50.503 53.814 23.410 -99.200 -91.000 TYR 24 0.840 47.738 51.172 27.570 -99.200 -91.000 PHE 37 1.000 45.277 60.203 26.611 -99.200 -91.000 TYR 41 0.840 54.180 64.430 23.056 -99.200 -91.000 PHE 44 1.000 53.351 69.862 26.585 -99.200 -91.000 HIS 70 0.900 67.349 73.377 35.732 -99.200 -91.000 TYR 90 0.840 51.357 60.323 21.670 -99.200 -91.000 PHE 93 1.000 50.990 64.030 27.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jjzA1 GLY 16 HA2 -0.00 0.06 0.23 -0.51 4.01 3.78 2jjzA1 GLY 16 HA3 -0.00 0.05 0.18 -0.51 4.01 3.73 2jjzA1 ILE 17 H -0.00 0.20 0.12 -0.55 8.25 8.03 2jjzA1 ILE 17 HA -0.00 0.07 0.53 -0.75 4.18 4.02 2jjzA1 ILE 17 HB -0.00 0.02 0.04 -0.04 1.89 1.91 2jjzA1 ILE 17 HG12 -0.00 0.01 0.08 -0.04 1.49 1.53 2jjzA1 ILE 17 HG13 -0.00 0.01 0.14 -0.04 1.21 1.32 2jjzA1 ILE 17 HG23 -0.00 0.01 0.04 -0.04 0.93 0.94 2jjzA1 ILE 17 HD13 -0.00 0.02 0.03 -0.04 0.88 0.88 2jjzA1 LEU 18 H -0.00 0.19 -0.10 -0.55 8.37 7.92 2jjzA1 LEU 18 HA -0.00 0.06 0.42 -0.75 4.35 4.08 2jjzA1 LEU 18 HB2 -0.00 0.00 0.09 -0.04 1.64 1.68 2jjzA1 LEU 18 HB3 -0.00 0.06 0.05 -0.04 1.64 1.71 2jjzA1 LEU 18 HG -0.00 0.03 -0.25 -0.04 1.64 1.38 2jjzA1 LEU 18 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 2jjzA1 LEU 18 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 2jjzA1 LYS 19 H -0.00 0.20 -0.33 -0.55 8.42 7.73 2jjzA1 LYS 19 HA -0.00 0.08 0.49 -0.75 4.32 4.13 2jjzA1 LYS 19 HB2 -0.00 0.09 0.11 -0.04 1.87 2.03 2jjzA1 LYS 19 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 2jjzA1 LYS 19 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.31 2jjzA1 LYS 19 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 2jjzA1 LYS 19 HD2 -0.01 0.04 0.05 -0.04 1.69 1.73 2jjzA1 LYS 19 HD3 -0.01 -0.06 0.06 -0.04 1.68 1.63 2jjzA1 LYS 19 HE2 -0.01 -0.11 0.02 -0.04 2.99 2.85 2jjzA1 LYS 19 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 2jjzA1 ALA 20 H -0.00 0.47 -0.07 -0.55 8.40 8.24 2jjzA1 ALA 20 HA -0.01 0.07 0.51 -0.75 4.34 4.16 2jjzA1 ALA 20 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 2jjzA1 ARG 21 H -0.00 0.47 -0.14 -0.55 8.46 8.24 2jjzA1 ARG 21 HA -0.00 0.04 0.59 -0.75 4.34 4.21 2jjzA1 ARG 21 HB2 -0.00 0.13 0.13 -0.04 1.90 2.11 2jjzA1 ARG 21 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 2jjzA1 ARG 21 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 2jjzA1 ARG 21 HG3 -0.00 -0.07 -0.04 -0.04 1.67 1.52 2jjzA1 ARG 21 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 2jjzA1 ARG 21 HD3 -0.00 0.05 -0.05 -0.04 3.22 3.18 2jjzA1 GLN 22 H -0.00 0.54 -0.07 -0.55 8.47 8.39 2jjzA1 GLN 22 HA -0.00 0.01 0.61 -0.75 4.36 4.23 2jjzA1 GLN 22 HB2 -0.00 0.07 0.25 -0.04 2.15 2.43 2jjzA1 GLN 22 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 2jjzA1 GLN 22 HG2 0.02 -0.04 0.07 -0.04 2.40 2.42 2jjzA1 GLN 22 HG3 0.01 -0.02 0.06 -0.04 2.39 2.40 2jjzA1 GLN 22 HE21 0.00 0.01 -0.07 -0.04 6.97 6.86 2jjzA1 GLN 22 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 2jjzA1 GLU 23 H -0.01 0.35 -0.41 -0.55 8.60 7.98 2jjzA1 GLU 23 HA -0.06 0.07 0.19 -0.75 4.29 3.74 2jjzA1 GLU 23 HB2 -0.03 -0.03 0.05 -0.04 2.09 2.05 2jjzA1 GLU 23 HB3 -0.02 0.16 0.10 -0.04 1.99 2.19 2jjzA1 GLU 23 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 2jjzA1 GLU 23 HG3 -0.01 0.07 0.05 -0.04 2.34 2.41 2jjzA1 ARG 24 H -0.01 0.48 0.02 -0.55 8.46 8.39 2jjzA1 ARG 24 HA -0.01 0.02 0.66 -0.75 4.34 4.25 2jjzA1 ARG 24 HB2 -0.01 0.08 0.16 -0.04 1.90 2.10 2jjzA1 ARG 24 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.78 2jjzA1 ARG 24 HG2 -0.01 0.06 0.10 -0.04 1.67 1.78 2jjzA1 ARG 24 HG3 -0.00 -0.00 0.04 -0.04 1.67 1.67 2jjzA1 ARG 24 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 2jjzA1 ARG 24 HD3 -0.00 -0.03 0.05 -0.04 3.22 3.20 2jjzA1 ARG 25 H -0.02 0.52 -0.30 -0.55 8.46 8.11 2jjzA1 ARG 25 HA -0.01 0.01 0.59 -0.75 4.34 4.18 2jjzA1 ARG 25 HB2 -0.01 0.20 0.20 -0.04 1.90 2.25 2jjzA1 ARG 25 HB3 -0.00 -0.09 0.06 -0.04 1.80 1.73 2jjzA1 ARG 25 HG2 0.00 -0.07 0.04 -0.04 1.67 1.60 2jjzA1 ARG 25 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 2jjzA1 ARG 25 HD2 0.00 0.08 -0.05 -0.04 3.22 3.21 2jjzA1 ARG 25 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.14 2jjzA1 LEU 26 H -0.08 0.42 -0.13 -0.55 8.37 8.03 2jjzA1 LEU 26 HA -0.19 -0.03 0.54 -0.75 4.35 3.92 2jjzA1 LEU 26 HB2 -0.22 0.14 0.18 -0.04 1.64 1.70 2jjzA1 LEU 26 HB3 -0.76 -0.07 0.09 -0.04 1.64 0.86 2jjzA1 LEU 26 HG -0.14 0.31 0.06 -0.04 1.64 1.83 2jjzA1 LEU 26 HD13 -0.21 -0.00 -0.01 -0.04 0.93 0.66 2jjzA1 LEU 26 HD23 -0.46 -0.03 0.01 -0.04 0.89 0.37 2jjzA1 ALA 27 H -0.05 0.82 0.08 -0.55 8.40 8.71 2jjzA1 ALA 27 HA 0.03 -0.01 0.53 -0.75 4.34 4.13 2jjzA1 ALA 27 HB3 -0.00 0.03 0.14 -0.04 1.41 1.53 2jjzA1 GLU 28 H 0.01 0.56 -0.25 -0.55 8.60 8.38 2jjzA1 GLU 28 HA 0.02 0.02 0.47 -0.75 4.29 4.06 2jjzA1 GLU 28 HB2 0.01 0.18 0.12 -0.04 2.09 2.37 2jjzA1 GLU 28 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 2jjzA1 GLU 28 HG2 0.00 0.32 0.12 -0.04 2.34 2.74 2jjzA1 GLU 28 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 2jjzA1 ILE 29 H 0.07 0.36 -0.28 -0.55 8.25 7.85 2jjzA1 ILE 29 HA 0.03 0.03 0.52 -0.75 4.18 4.00 2jjzA1 ILE 29 HB 0.32 0.14 0.20 -0.04 1.89 2.50 2jjzA1 ILE 29 HG12 0.05 -0.05 0.03 -0.04 1.49 1.47 2jjzA1 ILE 29 HG13 0.06 0.22 0.11 -0.04 1.21 1.56 2jjzA1 ILE 29 HG23 0.26 -0.04 -0.09 -0.04 0.93 1.02 2jjzA1 ILE 29 HD13 0.12 -0.05 0.01 -0.04 0.88 0.93 2jjzA1 ASN 30 H 0.22 0.68 0.05 -0.55 8.53 8.94 2jjzA1 ASN 30 HA 0.38 -0.02 0.47 -0.75 4.76 4.83 2jjzA1 ASN 30 HB2 0.11 0.12 0.17 -0.04 2.88 3.24 2jjzA1 ASN 30 HB3 0.11 -0.03 -0.06 -0.04 2.79 2.76 2jjzA1 ASN 30 HD21 0.13 0.23 -0.14 -0.04 7.03 7.22 2jjzA1 ASN 30 HD22 0.06 -0.03 -0.14 -0.04 7.74 7.59 2jjzA1 ARG 31 H 0.08 0.68 -0.21 -0.55 8.46 8.46 2jjzA1 ARG 31 HA 0.06 -0.02 0.38 -0.75 4.34 4.01 2jjzA1 ARG 31 HB2 0.04 0.00 0.10 -0.04 1.90 2.00 2jjzA1 ARG 31 HB3 0.03 0.11 0.14 -0.04 1.80 2.04 2jjzA1 ARG 31 HG2 0.02 0.01 -0.15 -0.04 1.67 1.51 2jjzA1 ARG 31 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 2jjzA1 ARG 31 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.18 2jjzA1 ARG 31 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 2jjzA1 GLU 32 H 0.04 0.35 -0.39 -0.55 8.60 8.06 2jjzA1 GLU 32 HA -0.01 0.04 0.53 -0.75 4.29 4.09 2jjzA1 GLU 32 HB2 -0.05 0.05 0.14 -0.04 2.09 2.19 2jjzA1 GLU 32 HB3 -0.15 0.09 0.19 -0.04 1.99 2.08 2jjzA1 GLU 32 HG2 -0.19 -0.04 -0.11 -0.04 2.34 1.97 2jjzA1 GLU 32 HG3 -0.07 -0.02 0.06 -0.04 2.34 2.27 2jjzA1 PHE 33 H 0.11 0.59 0.03 -0.55 8.34 8.51 2jjzA1 PHE 33 HA 0.07 -0.04 0.53 -0.75 4.62 4.43 2jjzA1 PHE 33 HB2 -0.01 0.12 0.20 -0.04 3.15 3.42 2jjzA1 PHE 33 HB3 -0.08 -0.02 -0.03 -0.04 3.06 2.89 2jjzA1 PHE 33 HD2 0.01 0.02 -0.09 -0.04 7.28 7.17 2jjzA1 PHE 33 HE2 -0.03 -0.04 -0.06 -0.04 7.38 7.21 2jjzA1 PHE 33 HZ -0.10 -0.03 0.07 -0.04 7.32 7.22 2jjzA1 LEU 34 H 0.15 0.63 -0.13 -0.55 8.37 8.48 2jjzA1 LEU 34 HA 0.09 0.00 0.32 -0.75 4.35 4.02 2jjzA1 LEU 34 HB2 0.06 0.14 0.07 -0.04 1.64 1.87 2jjzA1 LEU 34 HB3 0.05 -0.05 0.04 -0.04 1.64 1.64 2jjzA1 LEU 34 HG 0.08 0.16 -0.06 -0.04 1.64 1.78 2jjzA1 LEU 34 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.83 2jjzA1 LEU 34 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.75 2jjzA1 CYS 35 H 0.08 0.27 -0.79 -0.55 8.50 7.51 2jjzA1 CYS 35 HA 0.05 0.15 0.71 -0.75 4.58 4.74 2jjzA1 CYS 35 HB2 0.03 0.12 0.07 -0.04 2.97 3.15 2jjzA1 CYS 35 HB3 0.02 -0.10 0.11 -0.04 2.97 2.97 2jjzA1 ASP 36 H 0.13 0.47 -0.16 -0.55 8.40 8.29 2jjzA1 ASP 36 HA 0.04 0.01 0.49 -0.75 4.63 4.42 2jjzA1 ASP 36 HB2 0.09 0.18 0.18 -0.04 2.71 3.12 2jjzA1 ASP 36 HB3 0.33 0.02 0.23 -0.04 2.70 3.24 2jjzA1 GLN 37 H 0.02 0.17 0.23 -0.55 8.47 8.34 2jjzA1 GLN 37 HA 0.03 0.13 0.32 -0.75 4.36 4.08 2jjzA1 GLN 37 HB2 0.00 0.03 0.18 -0.04 2.15 2.33 2jjzA1 GLN 37 HB3 -0.01 -0.01 0.01 -0.04 2.02 1.97 2jjzA1 GLN 37 HG2 0.01 0.04 0.07 -0.04 2.40 2.49 2jjzA1 GLN 37 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 2jjzA1 GLN 37 HE21 -0.00 -0.00 -0.00 -0.04 6.97 6.92 2jjzA1 GLN 37 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 2jjzA1 LYS 38 H -0.03 0.05 -0.22 -0.55 8.42 7.67 2jjzA1 LYS 38 HA -0.14 0.07 0.50 -0.75 4.32 3.99 2jjzA1 LYS 38 HB2 -0.15 -0.01 0.09 -0.04 1.87 1.75 2jjzA1 LYS 38 HB3 -0.17 -0.03 0.03 -0.04 1.79 1.59 2jjzA1 LYS 38 HG2 -1.57 0.03 -0.24 -0.04 1.46 -0.36 2jjzA1 LYS 38 HG3 -0.49 0.01 -0.01 -0.04 1.46 0.93 2jjzA1 LYS 38 HD2 -0.16 -0.01 0.00 -0.04 1.69 1.48 2jjzA1 LYS 38 HD3 -0.14 -0.01 -0.02 -0.04 1.68 1.46 2jjzA1 LYS 38 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.87 2jjzA1 LYS 38 HE3 -0.19 0.02 -0.04 -0.04 2.99 2.73 2jjzA1 TYR 39 H 0.11 0.46 -0.26 -0.55 8.29 8.04 2jjzA1 TYR 39 HA 0.04 0.11 0.76 -0.75 4.56 4.71 2jjzA1 TYR 39 HB2 0.11 0.20 0.08 -0.04 3.06 3.41 2jjzA1 TYR 39 HB3 0.05 -0.04 0.14 -0.04 2.98 3.10 2jjzA1 TYR 39 HD2 0.15 0.02 -0.00 -0.04 7.15 7.27 2jjzA1 TYR 39 HE2 0.17 0.01 -0.07 -0.04 6.85 6.92 2jjzA1 SER 40 H 0.04 0.42 -0.51 -0.55 8.46 7.86 2jjzA1 SER 40 HA 0.07 0.10 0.23 -0.75 4.49 4.13 2jjzA1 SER 40 HB2 0.02 0.19 0.12 -0.04 3.95 4.24 2jjzA1 SER 40 HB3 0.02 -0.05 -0.04 -0.04 3.93 3.83 2jjzA1 ASP 41 H 0.03 0.09 -0.33 -0.55 8.40 7.64 2jjzA1 ASP 41 HA 0.02 0.05 0.50 -0.75 4.63 4.46 2jjzA1 ASP 41 HB2 0.02 0.02 0.08 -0.04 2.71 2.80 2jjzA1 ASP 41 HB3 0.03 -0.02 -0.07 -0.04 2.70 2.60 2jjzA1 GLU 42 H 0.10 0.14 -0.23 -0.55 8.60 8.07 2jjzA1 GLU 42 HA 0.05 -0.08 0.14 -0.75 4.29 3.65 2jjzA1 GLU 42 HB2 0.18 -0.01 0.14 -0.04 2.09 2.35 2jjzA1 GLU 42 HB3 0.07 -0.05 0.02 -0.04 1.99 1.98 2jjzA1 GLU 42 HG2 0.04 -0.04 -0.03 -0.04 2.34 2.26 2jjzA1 GLU 42 HG3 0.04 0.12 -0.00 -0.04 2.34 2.46 2jjzA1 GLU 43 H 0.02 0.09 0.14 -0.55 8.60 8.31 2jjzA1 GLU 43 HA 0.01 0.14 0.83 -0.75 4.29 4.52 2jjzA1 GLU 43 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 2jjzA1 GLU 43 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 2jjzA1 GLU 43 HG2 0.01 0.18 0.03 -0.04 2.34 2.52 2jjzA1 GLU 43 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2jjzA1 ASN 44 H -0.00 0.17 0.17 -0.55 8.53 8.32 2jjzA1 ASN 44 HA -0.02 0.00 0.34 -0.75 4.76 4.32 2jjzA1 ASN 44 HB2 -0.03 0.26 0.00 -0.04 2.88 3.08 2jjzA1 ASN 44 HB3 -0.04 -0.08 0.19 -0.04 2.79 2.82 2jjzA1 ASN 44 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 2jjzA1 ASN 44 HD22 -0.01 0.07 -0.10 -0.04 7.74 7.66 2jjzA1 LEU 45 H -0.01 0.22 -0.31 -0.55 8.37 7.72 2jjzA1 LEU 45 HA -0.08 0.06 0.27 -0.75 4.35 3.85 2jjzA1 LEU 45 HB2 0.01 0.19 -0.06 -0.04 1.64 1.75 2jjzA1 LEU 45 HB3 0.01 0.04 0.04 -0.04 1.64 1.68 2jjzA1 LEU 45 HG -0.03 -0.10 -0.23 -0.04 1.64 1.23 2jjzA1 LEU 45 HD13 -0.12 -0.03 -0.02 -0.04 0.93 0.72 2jjzA1 LEU 45 HD23 0.08 0.07 -0.11 -0.04 0.89 0.90 2jjzA1 PRO 46 HA -0.03 0.08 0.44 -0.51 4.44 4.42 2jjzA1 PRO 46 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.22 2jjzA1 PRO 46 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 2jjzA1 PRO 46 HG2 -0.00 0.06 0.05 -0.04 2.03 2.09 2jjzA1 PRO 46 HG3 0.00 0.10 0.04 -0.04 2.03 2.13 2jjzA1 PRO 46 HD2 -0.02 -0.00 0.00 -0.04 3.68 3.62 2jjzA1 PRO 46 HD3 -0.01 0.18 0.11 -0.04 3.65 3.90 2jjzA1 GLU 47 H -0.06 0.12 -0.40 -0.55 8.60 7.71 2jjzA1 GLU 47 HA -0.07 0.03 0.37 -0.75 4.29 3.87 2jjzA1 GLU 47 HB2 -0.07 0.16 0.10 -0.04 2.09 2.24 2jjzA1 GLU 47 HB3 -0.07 0.01 -0.03 -0.04 1.99 1.87 2jjzA1 GLU 47 HG2 -0.03 0.03 0.02 -0.04 2.34 2.31 2jjzA1 GLU 47 HG3 -0.04 -0.00 0.00 -0.04 2.34 2.27 2jjzA1 LYS 48 H -0.19 0.55 -0.03 -0.55 8.42 8.20 2jjzA1 LYS 48 HA -0.46 0.05 0.47 -0.75 4.32 3.62 2jjzA1 LYS 48 HB2 -0.30 0.04 0.13 -0.04 1.87 1.71 2jjzA1 LYS 48 HB3 -0.73 -0.01 -0.04 -0.04 1.79 0.96 2jjzA1 LYS 48 HG2 -0.11 -0.01 0.01 -0.04 1.46 1.32 2jjzA1 LYS 48 HG3 -0.14 -0.04 0.04 -0.04 1.46 1.28 2jjzA1 LYS 48 HD2 -0.06 0.10 -0.25 -0.04 1.69 1.44 2jjzA1 LYS 48 HD3 -0.04 -0.06 -0.08 -0.04 1.68 1.46 2jjzA1 LYS 48 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 2jjzA1 LYS 48 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 2jjzA1 LEU 49 H -0.32 0.60 -0.03 -0.55 8.37 8.08 2jjzA1 LEU 49 HA -0.27 -0.00 0.48 -0.75 4.35 3.80 2jjzA1 LEU 49 HB2 -0.08 0.14 0.10 -0.04 1.64 1.76 2jjzA1 LEU 49 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.52 2jjzA1 LEU 49 HG -0.18 0.13 0.04 -0.04 1.64 1.58 2jjzA1 LEU 49 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 2jjzA1 LEU 49 HD23 -0.28 -0.02 -0.02 -0.04 0.89 0.53 2jjzA1 THR 50 H -0.13 0.48 -0.21 -0.55 8.28 7.87 2jjzA1 THR 50 HA 0.00 0.00 0.56 -0.75 4.39 4.20 2jjzA1 THR 50 HB -0.06 0.11 0.13 -0.04 4.32 4.46 2jjzA1 THR 50 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 2jjzA1 ALA 51 H -0.16 0.52 -0.12 -0.55 8.40 8.08 2jjzA1 ALA 51 HA 0.03 0.00 0.47 -0.75 4.34 4.09 2jjzA1 ALA 51 HB3 -0.08 0.05 0.13 -0.04 1.41 1.46 2jjzA1 PHE 52 H -0.22 0.59 -0.05 -0.55 8.34 8.10 2jjzA1 PHE 52 HA 0.31 0.05 0.52 -0.75 4.62 4.74 2jjzA1 PHE 52 HB2 0.15 0.05 0.05 -0.04 3.15 3.35 2jjzA1 PHE 52 HB3 0.32 -0.07 -0.02 -0.04 3.06 3.24 2jjzA1 PHE 52 HD2 -0.08 -0.08 -0.08 -0.04 7.28 7.00 2jjzA1 PHE 52 HE2 -0.15 -0.01 -0.09 -0.04 7.38 7.09 2jjzA1 PHE 52 HZ -0.11 0.07 -0.13 -0.04 7.32 7.11 2jjzA1 LYS 53 H 0.24 0.52 -0.25 -0.55 8.42 8.39 2jjzA1 LYS 53 HA 0.07 -0.02 0.54 -0.75 4.32 4.16 2jjzA1 LYS 53 HB2 0.06 -0.01 0.08 -0.04 1.87 1.96 2jjzA1 LYS 53 HB3 0.06 0.16 0.19 -0.04 1.79 2.16 2jjzA1 LYS 53 HG2 -0.02 0.03 -0.23 -0.04 1.46 1.20 2jjzA1 LYS 53 HG3 -0.16 -0.07 -0.00 -0.04 1.46 1.19 2jjzA1 LYS 53 HD2 -0.06 0.05 0.02 -0.04 1.69 1.65 2jjzA1 LYS 53 HD3 -0.09 -0.08 -0.22 -0.04 1.68 1.25 2jjzA1 LYS 53 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.87 2jjzA1 LYS 53 HE3 0.01 0.08 0.01 -0.04 2.99 3.05 2jjzA1 GLU 54 H 0.10 0.56 -0.06 -0.55 8.60 8.65 2jjzA1 GLU 54 HA 0.05 0.01 0.47 -0.75 4.29 4.07 2jjzA1 GLU 54 HB2 0.08 0.09 0.12 -0.04 2.09 2.34 2jjzA1 GLU 54 HB3 0.05 -0.03 0.03 -0.04 1.99 1.99 2jjzA1 GLU 54 HG2 0.03 -0.09 0.03 -0.04 2.34 2.27 2jjzA1 GLU 54 HG3 0.03 0.33 0.07 -0.04 2.34 2.74 2jjzA1 LYS 55 H 0.23 0.49 -0.18 -0.55 8.42 8.41 2jjzA1 LYS 55 HA 0.13 0.06 0.44 -0.75 4.32 4.20 2jjzA1 LYS 55 HB2 0.42 0.10 0.20 -0.04 1.87 2.55 2jjzA1 LYS 55 HB3 0.47 -0.04 -0.06 -0.04 1.79 2.12 2jjzA1 LYS 55 HG2 0.24 -0.01 0.00 -0.04 1.46 1.66 2jjzA1 LYS 55 HG3 0.17 -0.02 0.02 -0.04 1.46 1.58 2jjzA1 LYS 55 HD2 0.33 0.10 -0.09 -0.04 1.69 1.98 2jjzA1 LYS 55 HD3 0.30 -0.03 -0.04 -0.04 1.68 1.87 2jjzA1 LYS 55 HE2 0.14 0.01 -0.07 -0.04 2.99 3.03 2jjzA1 LYS 55 HE3 0.12 0.01 -0.03 -0.04 2.99 3.05 2jjzA1 TYR 56 H 0.26 0.64 -0.08 -0.55 8.29 8.56 2jjzA1 TYR 56 HA -0.25 -0.03 0.40 -0.75 4.56 3.93 2jjzA1 TYR 56 HB2 -0.21 0.12 0.17 -0.04 3.06 3.11 2jjzA1 TYR 56 HB3 -0.11 0.09 0.11 -0.04 2.98 3.03 2jjzA1 TYR 56 HD2 -0.90 0.05 -0.07 -0.04 7.15 6.19 2jjzA1 TYR 56 HE2 -0.12 0.10 -0.07 -0.04 6.85 6.71 2jjzA1 MET 57 H 0.11 0.50 -0.36 -0.55 8.47 8.16 2jjzA1 MET 57 HA 0.01 -0.02 0.47 -0.75 4.52 4.23 2jjzA1 MET 57 HB2 0.03 0.19 0.10 -0.04 2.15 2.43 2jjzA1 MET 57 HB3 0.01 -0.09 0.06 -0.04 2.03 1.97 2jjzA1 MET 57 HG2 0.03 0.10 0.07 -0.04 2.63 2.79 2jjzA1 MET 57 HG3 0.01 -0.09 -0.09 -0.04 2.56 2.35 2jjzA1 MET 57 HE3 0.03 -0.01 -0.10 -0.04 2.10 1.98 2jjzA1 GLU 58 H 0.04 0.40 -0.50 -0.55 8.60 7.99 2jjzA1 GLU 58 HA -0.05 0.03 0.60 -0.75 4.29 4.11 2jjzA1 GLU 58 HB2 -0.09 0.22 0.16 -0.04 2.09 2.34 2jjzA1 GLU 58 HB3 -0.16 -0.09 0.07 -0.04 1.99 1.77 2jjzA1 GLU 58 HG2 -0.04 -0.07 0.03 -0.04 2.34 2.22 2jjzA1 GLU 58 HG3 0.00 0.20 0.04 -0.04 2.34 2.54 2jjzA1 PHE 59 H 0.11 0.36 -0.31 -0.55 8.34 7.94 2jjzA1 PHE 59 HA -0.10 0.05 0.57 -0.75 4.62 4.38 2jjzA1 PHE 59 HB2 -0.39 0.20 0.03 -0.04 3.15 2.94 2jjzA1 PHE 59 HB3 -0.21 -0.13 -0.20 -0.04 3.06 2.48 2jjzA1 PHE 59 HD2 -0.20 0.09 -0.04 -0.04 7.28 7.09 2jjzA1 PHE 59 HE2 -0.02 -0.02 -0.11 -0.04 7.38 7.19 2jjzA1 PHE 59 HZ 0.09 0.00 -0.08 -0.04 7.32 7.29 2jjzA1 ASP 60 H 0.04 0.13 0.08 -0.55 8.40 8.10 2jjzA1 ASP 60 HA -0.00 0.15 0.75 -0.75 4.63 4.77 2jjzA1 ASP 60 HB2 0.01 -0.10 0.18 -0.04 2.71 2.76 2jjzA1 ASP 60 HB3 -0.00 0.01 0.07 -0.04 2.70 2.73 2jjzA1 LEU 61 H -0.02 0.25 -0.01 -0.55 8.37 8.04 2jjzA1 LEU 61 HA -0.07 0.01 0.18 -0.75 4.35 3.72 2jjzA1 LEU 61 HB2 -0.03 0.02 0.01 -0.04 1.64 1.60 2jjzA1 LEU 61 HB3 -0.04 -0.18 -0.21 -0.04 1.64 1.17 2jjzA1 LEU 61 HG -0.11 0.22 -0.17 -0.04 1.64 1.54 2jjzA1 LEU 61 HD13 -0.03 0.04 -0.06 -0.04 0.93 0.84 2jjzA1 LEU 61 HD23 -0.54 -0.01 -0.32 -0.04 0.89 -0.02 2jjzA1 ASN 62 H -0.02 0.56 0.26 -0.55 8.53 8.78 2jjzA1 ASN 62 HA -0.00 0.24 0.73 -0.75 4.76 4.98 2jjzA1 ASN 62 HB2 0.01 -0.04 0.22 -0.04 2.88 3.02 2jjzA1 ASN 62 HB3 -0.00 -0.03 0.16 -0.04 2.79 2.88 2jjzA1 ASN 62 HD21 0.01 0.04 -0.10 -0.04 7.03 6.94 2jjzA1 ASN 62 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 2jjzA1 ASN 63 H 0.01 0.15 0.15 -0.55 8.53 8.29 2jjzA1 ASN 63 HA 0.01 0.15 0.39 -0.75 4.76 4.55 2jjzA1 ASN 63 HB2 0.01 -0.04 0.06 -0.04 2.88 2.86 2jjzA1 ASN 63 HB3 0.01 0.07 0.07 -0.04 2.79 2.90 2jjzA1 ASN 63 HD21 0.01 0.04 0.04 -0.04 7.03 7.07 2jjzA1 ASN 63 HD22 0.01 -0.00 0.04 -0.04 7.74 7.74 2jjzA1 GLU 64 H 0.01 -0.07 -0.42 -0.55 8.60 7.57 2jjzA1 GLU 64 HA 0.02 0.26 0.76 -0.75 4.29 4.57 2jjzA1 GLU 64 HB2 0.02 -0.11 -0.01 -0.04 2.09 1.95 2jjzA1 GLU 64 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 2jjzA1 GLU 64 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.31 2jjzA1 GLU 64 HG3 0.02 0.09 0.04 -0.04 2.34 2.45 2jjzA1 GLY 65 H 0.02 0.59 -0.32 -0.55 8.43 8.17 2jjzA1 GLY 65 HA2 0.03 0.10 0.25 -0.51 4.01 3.87 2jjzA1 GLY 65 HA3 0.05 0.12 0.45 -0.51 4.01 4.12 2jjzA1 GLU 66 H 0.02 -0.11 -0.21 -0.55 8.60 7.76 2jjzA1 GLU 66 HA 0.16 0.29 0.82 -0.75 4.29 4.80 2jjzA1 GLU 66 HB2 0.03 -0.12 -0.21 -0.04 2.09 1.75 2jjzA1 GLU 66 HB3 0.06 0.07 -0.31 -0.04 1.99 1.77 2jjzA1 GLU 66 HG2 0.10 0.11 -0.36 -0.04 2.34 2.15 2jjzA1 GLU 66 HG3 0.05 0.03 -0.32 -0.04 2.34 2.06 2jjzA1 ILE 67 H -0.03 0.75 0.22 -0.55 8.25 8.64 2jjzA1 ILE 67 HA -0.18 0.08 0.66 -0.75 4.18 3.98 2jjzA1 ILE 67 HB -0.19 -0.06 0.25 -0.04 1.89 1.86 2jjzA1 ILE 67 HG12 -1.07 0.04 -0.06 -0.04 1.49 0.36 2jjzA1 ILE 67 HG13 -0.82 0.00 -0.02 -0.04 1.21 0.33 2jjzA1 ILE 67 HG23 -0.27 0.01 -0.13 -0.04 0.93 0.50 2jjzA1 ILE 67 HD13 -1.01 0.02 -0.04 -0.04 0.88 -0.19 2jjzA1 ASP 68 H -0.03 0.14 0.17 -0.55 8.40 8.13 2jjzA1 ASP 68 HA -0.01 0.34 0.91 -0.75 4.63 5.11 2jjzA1 ASP 68 HB2 0.01 -0.03 0.23 -0.04 2.71 2.88 2jjzA1 ASP 68 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 2jjzA1 LEU 69 H 0.01 0.22 0.17 -0.55 8.37 8.23 2jjzA1 LEU 69 HA 0.01 0.12 0.36 -0.75 4.35 4.08 2jjzA1 LEU 69 HB2 0.03 0.01 0.19 -0.04 1.64 1.83 2jjzA1 LEU 69 HB3 0.05 0.05 0.01 -0.04 1.64 1.71 2jjzA1 LEU 69 HG 0.01 0.00 0.04 -0.04 1.64 1.65 2jjzA1 LEU 69 HD13 -0.07 0.01 -0.10 -0.04 0.93 0.72 2jjzA1 LEU 69 HD23 0.03 0.02 0.04 -0.04 0.89 0.93 2jjzA1 MET 70 H 0.02 0.06 -0.08 -0.55 8.47 7.92 2jjzA1 MET 70 HA 0.03 0.11 0.43 -0.75 4.52 4.33 2jjzA1 MET 70 HB2 0.02 0.03 0.09 -0.04 2.15 2.26 2jjzA1 MET 70 HB3 0.02 -0.08 0.11 -0.04 2.03 2.04 2jjzA1 MET 70 HG2 0.02 0.11 -0.19 -0.04 2.63 2.52 2jjzA1 MET 70 HG3 0.02 0.00 -0.01 -0.04 2.56 2.53 2jjzA1 MET 70 HE3 0.01 0.00 0.01 -0.04 2.10 2.09 2jjzA1 SER 71 H 0.02 -0.05 -0.25 -0.55 8.46 7.64 2jjzA1 SER 71 HA 0.07 0.15 0.36 -0.75 4.49 4.32 2jjzA1 SER 71 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2jjzA1 SER 71 HB3 0.14 0.03 -0.07 -0.04 3.93 3.99 2jjzA1 LEU 72 H 0.05 0.45 -0.19 -0.55 8.37 8.14 2jjzA1 LEU 72 HA 0.22 0.07 0.48 -0.75 4.35 4.37 2jjzA1 LEU 72 HB2 0.04 0.07 0.11 -0.04 1.64 1.81 2jjzA1 LEU 72 HB3 0.05 -0.00 -0.04 -0.04 1.64 1.61 2jjzA1 LEU 72 HG 0.03 -0.01 -0.07 -0.04 1.64 1.56 2jjzA1 LEU 72 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 2jjzA1 LEU 72 HD23 0.15 0.00 -0.03 -0.04 0.89 0.97 2jjzA1 LYS 73 H 0.04 0.65 -0.01 -0.55 8.42 8.55 2jjzA1 LYS 73 HA 0.03 -0.01 0.34 -0.75 4.32 3.92 2jjzA1 LYS 73 HB2 0.04 -0.02 0.12 -0.04 1.87 1.97 2jjzA1 LYS 73 HB3 0.03 0.04 0.19 -0.04 1.79 2.01 2jjzA1 LYS 73 HG2 0.02 0.03 -0.14 -0.04 1.46 1.33 2jjzA1 LYS 73 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 2jjzA1 LYS 73 HD2 0.02 0.00 -0.02 -0.04 1.69 1.66 2jjzA1 LYS 73 HD3 0.03 -0.06 -0.00 -0.04 1.68 1.61 2jjzA1 LYS 73 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 2jjzA1 LYS 73 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 2jjzA1 ARG 74 H 0.03 0.64 -0.06 -0.55 8.46 8.51 2jjzA1 ARG 74 HA 0.00 -0.02 0.29 -0.75 4.34 3.85 2jjzA1 ARG 74 HB2 0.01 0.05 0.16 -0.04 1.90 2.07 2jjzA1 ARG 74 HB3 -0.01 -0.00 0.08 -0.04 1.80 1.82 2jjzA1 ARG 74 HG2 0.01 -0.07 0.06 -0.04 1.67 1.62 2jjzA1 ARG 74 HG3 0.02 0.15 0.08 -0.04 1.67 1.88 2jjzA1 ARG 74 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 2jjzA1 ARG 74 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2jjzA1 MET 75 H 0.03 0.46 -0.19 -0.55 8.47 8.22 2jjzA1 MET 75 HA -0.13 0.03 0.53 -0.75 4.52 4.20 2jjzA1 MET 75 HB2 -0.25 0.01 0.14 -0.04 2.15 2.01 2jjzA1 MET 75 HB3 0.09 0.02 0.18 -0.04 2.03 2.27 2jjzA1 MET 75 HG2 -0.61 -0.04 -0.06 -0.04 2.63 1.88 2jjzA1 MET 75 HG3 -0.10 0.00 -0.23 -0.04 2.56 2.19 2jjzA1 MET 75 HE3 -0.98 0.00 -0.15 -0.04 2.10 0.93 2jjzA1 MET 76 H 0.03 0.64 0.09 -0.55 8.47 8.69 2jjzA1 MET 76 HA 0.01 0.03 0.52 -0.75 4.52 4.33 2jjzA1 MET 76 HB2 0.02 0.02 0.10 -0.04 2.15 2.26 2jjzA1 MET 76 HB3 0.02 0.28 0.07 -0.04 2.03 2.36 2jjzA1 MET 76 HG2 0.06 0.10 -0.02 -0.04 2.63 2.72 2jjzA1 MET 76 HG3 0.03 -0.13 -0.08 -0.04 2.56 2.34 2jjzA1 MET 76 HE3 0.09 0.01 -0.14 -0.04 2.10 2.02 2jjzA1 GLU 77 H -0.00 0.51 -0.19 -0.55 8.60 8.37 2jjzA1 GLU 77 HA -0.00 0.02 0.49 -0.75 4.29 4.04 2jjzA1 GLU 77 HB2 -0.01 0.18 0.13 -0.04 2.09 2.35 2jjzA1 GLU 77 HB3 -0.01 -0.04 -0.06 -0.04 1.99 1.84 2jjzA1 GLU 77 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 2jjzA1 GLU 77 HG3 0.01 0.00 -0.00 -0.04 2.34 2.31 2jjzA1 LYS 78 H -0.03 0.47 0.01 -0.55 8.42 8.31 2jjzA1 LYS 78 HA -0.03 0.01 0.59 -0.75 4.32 4.14 2jjzA1 LYS 78 HB2 -0.05 0.00 0.17 -0.04 1.87 1.95 2jjzA1 LYS 78 HB3 -0.08 0.11 0.20 -0.04 1.79 1.99 2jjzA1 LYS 78 HG2 -0.05 0.02 -0.10 -0.04 1.46 1.29 2jjzA1 LYS 78 HG3 -0.04 -0.06 0.08 -0.04 1.46 1.39 2jjzA1 LYS 78 HD2 -0.07 -0.05 0.02 -0.04 1.69 1.55 2jjzA1 LYS 78 HD3 -0.12 0.02 0.02 -0.04 1.68 1.57 2jjzA1 LYS 78 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 2jjzA1 LYS 78 HE3 -0.06 -0.05 0.00 -0.04 2.99 2.84 2jjzA1 LEU 79 H -0.03 0.40 -0.24 -0.55 8.37 7.95 2jjzA1 LEU 79 HA -0.02 0.09 0.49 -0.75 4.35 4.15 2jjzA1 LEU 79 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 2jjzA1 LEU 79 HB3 -0.01 -0.01 0.10 -0.04 1.64 1.68 2jjzA1 LEU 79 HG -0.07 0.13 0.07 -0.04 1.64 1.73 2jjzA1 LEU 79 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 2jjzA1 LEU 79 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 2jjzA1 GLY 80 H -0.01 0.18 -0.56 -0.55 8.43 7.49 2jjzA1 GLY 80 HA2 -0.00 -0.02 0.25 -0.51 4.01 3.73 2jjzA1 GLY 80 HA3 -0.00 0.04 0.47 -0.51 4.01 4.00 2jjzA1 VAL 81 H 0.00 0.62 -0.04 -0.55 8.24 8.27 2jjzA1 VAL 81 HA 0.01 0.18 0.73 -0.75 4.13 4.30 2jjzA1 VAL 81 HB 0.01 -0.12 0.04 -0.04 2.12 2.01 2jjzA1 VAL 81 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 2jjzA1 VAL 81 HG23 0.01 0.02 -0.15 -0.04 0.95 0.78 2jjzA1 PRO 82 HA 0.01 0.06 0.33 -0.51 4.44 4.33 2jjzA1 PRO 82 HB2 0.01 -0.06 0.04 -0.04 2.28 2.22 2jjzA1 PRO 82 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 2jjzA1 PRO 82 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 2jjzA1 PRO 82 HG3 0.01 0.09 0.03 -0.04 2.03 2.12 2jjzA1 PRO 82 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 2jjzA1 PRO 82 HD3 0.01 0.30 0.30 -0.04 3.65 4.21 2jjzA1 LYS 83 H 0.02 0.24 0.17 -0.55 8.42 8.29 2jjzA1 LYS 83 HA 0.01 0.15 0.55 -0.75 4.32 4.28 2jjzA1 LYS 83 HB2 0.02 -0.00 0.00 -0.04 1.87 1.85 2jjzA1 LYS 83 HB3 0.01 -0.08 -0.05 -0.04 1.79 1.62 2jjzA1 LYS 83 HG2 0.02 0.12 -0.38 -0.04 1.46 1.18 2jjzA1 LYS 83 HG3 0.02 -0.05 -0.14 -0.04 1.46 1.25 2jjzA1 LYS 83 HD2 0.01 -0.16 0.00 -0.04 1.69 1.50 2jjzA1 LYS 83 HD3 0.01 0.36 0.13 -0.04 1.68 2.13 2jjzA1 LYS 83 HE2 0.01 0.09 -0.13 -0.04 2.99 2.92 2jjzA1 LYS 83 HE3 0.02 -0.05 -0.12 -0.04 2.99 2.79 2jjzA1 THR 84 H 0.01 0.11 0.06 -0.55 8.28 7.92 2jjzA1 THR 84 HA 0.04 0.21 0.65 -0.75 4.39 4.53 2jjzA1 THR 84 HB 0.05 -0.00 0.12 -0.04 4.32 4.44 2jjzA1 THR 84 HG23 0.02 0.06 0.01 -0.04 1.22 1.27 2jjzA1 HIS 85 H 0.13 0.22 0.14 -0.55 8.41 8.35 2jjzA1 HIS 85 HA 0.01 0.09 0.44 -0.75 4.63 4.42 2jjzA1 HIS 85 HB2 0.01 0.08 0.16 -0.04 3.26 3.47 2jjzA1 HIS 85 HB3 0.01 -0.04 0.16 -0.04 3.20 3.29 2jjzA1 HIS 85 HD2 0.01 -0.01 -0.08 -0.04 6.97 6.84 2jjzA1 HIS 85 HE1 0.01 0.01 0.00 -0.04 7.75 7.72 2jjzA1 LEU 86 H 0.07 0.13 -0.13 -0.55 8.37 7.90 2jjzA1 LEU 86 HA -0.15 0.07 0.30 -0.75 4.35 3.81 2jjzA1 LEU 86 HB2 0.07 0.03 0.08 -0.04 1.64 1.78 2jjzA1 LEU 86 HB3 0.02 -0.01 0.06 -0.04 1.64 1.68 2jjzA1 LEU 86 HG -0.00 0.01 -0.16 -0.04 1.64 1.44 2jjzA1 LEU 86 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 2jjzA1 LEU 86 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2jjzA1 GLU 87 H -0.01 0.06 -0.24 -0.55 8.60 7.86 2jjzA1 GLU 87 HA -0.02 0.06 0.40 -0.75 4.29 3.98 2jjzA1 GLU 87 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.16 2jjzA1 GLU 87 HB3 -0.00 0.07 -0.01 -0.04 1.99 2.01 2jjzA1 GLU 87 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 2jjzA1 GLU 87 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 2jjzA1 MET 88 H -0.06 0.54 -0.21 -0.55 8.47 8.19 2jjzA1 MET 88 HA -0.02 0.04 0.49 -0.75 4.52 4.27 2jjzA1 MET 88 HB2 -0.07 0.10 0.13 -0.04 2.15 2.27 2jjzA1 MET 88 HB3 -0.03 -0.07 0.01 -0.04 2.03 1.91 2jjzA1 MET 88 HG2 0.01 0.00 -0.09 -0.04 2.63 2.51 2jjzA1 MET 88 HG3 -0.00 0.05 -0.16 -0.04 2.56 2.40 2jjzA1 MET 88 HE3 0.03 0.00 -0.19 -0.04 2.10 1.91 2jjzA1 LYS 89 H -0.21 0.59 0.04 -0.55 8.42 8.28 2jjzA1 LYS 89 HA -0.09 -0.02 0.41 -0.75 4.32 3.87 2jjzA1 LYS 89 HB2 -0.30 0.06 0.16 -0.04 1.87 1.74 2jjzA1 LYS 89 HB3 -0.10 0.07 0.04 -0.04 1.79 1.76 2jjzA1 LYS 89 HG2 -0.07 -0.02 0.07 -0.04 1.46 1.40 2jjzA1 LYS 89 HG3 -0.20 -0.03 0.03 -0.04 1.46 1.22 2jjzA1 LYS 89 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2jjzA1 LYS 89 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 2jjzA1 LYS 89 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2jjzA1 LYS 89 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2jjzA1 LYS 90 H -0.06 0.61 -0.22 -0.55 8.42 8.20 2jjzA1 LYS 90 HA -0.02 -0.00 0.43 -0.75 4.32 3.97 2jjzA1 LYS 90 HB2 -0.02 0.07 0.12 -0.04 1.87 2.01 2jjzA1 LYS 90 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 2jjzA1 LYS 90 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2jjzA1 LYS 90 HG3 -0.02 0.07 0.01 -0.04 1.46 1.47 2jjzA1 LYS 90 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 2jjzA1 LYS 90 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 2jjzA1 LYS 90 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2jjzA1 LYS 90 HE3 -0.00 -0.05 -0.06 -0.04 2.99 2.84 2jjzA1 MET 91 H -0.02 0.54 -0.12 -0.55 8.47 8.32 2jjzA1 MET 91 HA -0.01 -0.06 0.45 -0.75 4.52 4.15 2jjzA1 MET 91 HB2 -0.00 0.13 0.20 -0.04 2.15 2.44 2jjzA1 MET 91 HB3 0.01 -0.09 0.01 -0.04 2.03 1.92 2jjzA1 MET 91 HG2 0.01 -0.16 0.02 -0.04 2.63 2.46 2jjzA1 MET 91 HG3 -0.00 0.23 0.07 -0.04 2.56 2.82 2jjzA1 MET 91 HE3 0.05 -0.01 -0.12 -0.04 2.10 1.97 2jjzA1 ILE 92 H -0.02 0.50 -0.22 -0.55 8.25 7.96 2jjzA1 ILE 92 HA -0.00 0.04 0.51 -0.75 4.18 3.98 2jjzA1 ILE 92 HB -0.02 0.14 0.07 -0.04 1.89 2.04 2jjzA1 ILE 92 HG12 -0.01 -0.04 -0.13 -0.04 1.49 1.27 2jjzA1 ILE 92 HG13 -0.01 0.03 -0.08 -0.04 1.21 1.11 2jjzA1 ILE 92 HG23 -0.00 0.02 -0.46 -0.04 0.93 0.45 2jjzA1 ILE 92 HD13 -0.02 0.02 -0.20 -0.04 0.88 0.64 2jjzA1 SER 93 H -0.01 0.55 0.03 -0.55 8.46 8.49 2jjzA1 SER 93 HA -0.00 0.01 0.39 -0.75 4.49 4.14 2jjzA1 SER 93 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.94 2jjzA1 SER 93 HB3 -0.01 0.06 0.10 -0.04 3.93 4.04 2jjzA1 GLU 94 H -0.01 0.57 -0.21 -0.55 8.60 8.40 2jjzA1 GLU 94 HA -0.01 0.04 0.48 -0.75 4.29 4.04 2jjzA1 GLU 94 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 2jjzA1 GLU 94 HB3 -0.01 0.12 0.12 -0.04 1.99 2.18 2jjzA1 GLU 94 HG2 -0.02 0.03 -0.29 -0.04 2.34 2.03 2jjzA1 GLU 94 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 2jjzA1 VAL 95 H -0.01 0.29 -0.34 -0.55 8.24 7.64 2jjzA1 VAL 95 HA -0.03 0.16 0.63 -0.75 4.13 4.14 2jjzA1 VAL 95 HB 0.00 0.08 0.11 -0.04 2.12 2.27 2jjzA1 VAL 95 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.77 2jjzA1 VAL 95 HG23 -0.02 0.02 0.02 -0.04 0.95 0.92 2jjzA1 THR 96 H -0.00 0.37 -0.12 -0.55 8.28 7.98 2jjzA1 THR 96 HA 0.01 0.18 0.87 -0.75 4.39 4.69 2jjzA1 THR 96 HB 0.01 -0.12 0.21 -0.04 4.32 4.39 2jjzA1 THR 96 HG23 0.01 0.06 -0.07 -0.04 1.22 1.18 2jjzA1 GLY 97 H -0.01 0.23 -0.35 -0.55 8.43 7.77 2jjzA1 GLY 97 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 2jjzA1 GLY 97 HA3 -0.00 0.01 0.40 -0.51 4.01 3.91 2jjzA1 GLY 98 H -0.00 0.08 -0.44 -0.55 8.43 7.52 2jjzA1 GLY 98 HA2 -0.00 -0.07 0.26 -0.51 4.01 3.69 2jjzA1 GLY 98 HA3 -0.00 0.10 0.38 -0.51 4.01 3.97 2jjzA1 VAL 99 H 0.00 0.37 -0.10 -0.55 8.24 7.97 2jjzA1 VAL 99 HA 0.00 0.19 0.64 -0.75 4.13 4.21 2jjzA1 VAL 99 HB 0.01 -0.06 0.11 -0.04 2.12 2.14 2jjzA1 VAL 99 HG13 0.00 0.03 -0.09 -0.04 0.97 0.88 2jjzA1 VAL 99 HG23 0.01 0.09 0.00 -0.04 0.95 1.01 2jjzA1 SER 100 H 0.01 0.15 0.01 -0.55 8.46 8.07 2jjzA1 SER 100 HA 0.01 0.15 0.71 -0.75 4.49 4.61 2jjzA1 SER 100 HB2 0.01 0.09 -0.04 -0.04 3.95 3.97 2jjzA1 SER 100 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 2jjzA1 ASP 101 H 0.01 0.16 0.09 -0.55 8.40 8.11 2jjzA1 ASP 101 HA 0.00 0.24 0.81 -0.75 4.63 4.93 2jjzA1 ASP 101 HB2 0.01 -0.03 0.17 -0.04 2.71 2.82 2jjzA1 ASP 101 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 2jjzA1 THR 102 H 0.01 0.15 -0.28 -0.55 8.28 7.62 2jjzA1 THR 102 HA 0.00 0.25 0.81 -0.75 4.39 4.70 2jjzA1 THR 102 HB 0.01 0.02 -0.28 -0.04 4.32 4.03 2jjzA1 THR 102 HG23 0.01 -0.05 -0.22 -0.04 1.22 0.92 2jjzA1 ILE 103 H 0.00 0.69 0.23 -0.55 8.25 8.62 2jjzA1 ILE 103 HA 0.05 0.14 0.85 -0.75 4.18 4.46 2jjzA1 ILE 103 HB 0.02 -0.06 0.18 -0.04 1.89 1.99 2jjzA1 ILE 103 HG12 0.03 0.07 -0.06 -0.04 1.49 1.48 2jjzA1 ILE 103 HG13 0.00 -0.06 -0.09 -0.04 1.21 1.03 2jjzA1 ILE 103 HG23 0.18 0.05 -0.15 -0.04 0.93 0.97 2jjzA1 ILE 103 HD13 0.00 0.00 -0.08 -0.04 0.88 0.77 2jjzA1 SER 104 H 0.07 0.17 0.10 -0.55 8.46 8.26 2jjzA1 SER 104 HA 0.15 0.18 0.62 -0.75 4.49 4.69 2jjzA1 SER 104 HB2 0.07 0.03 0.14 -0.04 3.95 4.14 2jjzA1 SER 104 HB3 0.06 0.10 0.06 -0.04 3.93 4.11 2jjzA1 TYR 105 H 0.05 0.24 0.17 -0.55 8.29 8.20 2jjzA1 TYR 105 HA -0.81 0.15 0.45 -0.75 4.56 3.60 2jjzA1 TYR 105 HB2 -0.81 0.13 0.14 -0.04 3.06 2.47 2jjzA1 TYR 105 HB3 -0.20 -0.02 0.13 -0.04 2.98 2.86 2jjzA1 TYR 105 HD2 -0.61 -0.00 -0.00 -0.04 7.15 6.49 2jjzA1 TYR 105 HE2 0.11 0.09 -0.20 -0.04 6.85 6.80 2jjzA1 ARG 106 H 0.05 0.09 -0.06 -0.55 8.46 7.99 2jjzA1 ARG 106 HA 0.19 0.12 0.45 -0.75 4.34 4.35 2jjzA1 ARG 106 HB2 0.05 -0.08 0.08 -0.04 1.90 1.91 2jjzA1 ARG 106 HB3 0.09 0.08 -0.06 -0.04 1.80 1.87 2jjzA1 ARG 106 HG2 -0.06 0.06 0.03 -0.04 1.67 1.66 2jjzA1 ARG 106 HG3 0.07 -0.04 0.05 -0.04 1.67 1.71 2jjzA1 ARG 106 HD2 0.00 -0.02 0.02 -0.04 3.22 3.17 2jjzA1 ARG 106 HD3 -0.04 0.03 -0.00 -0.04 3.22 3.17 2jjzA1 ASP 107 H 0.03 -0.02 -0.27 -0.55 8.40 7.59 2jjzA1 ASP 107 HA 0.01 0.09 0.43 -0.75 4.63 4.41 2jjzA1 ASP 107 HB2 0.05 -0.03 0.12 -0.04 2.71 2.81 2jjzA1 ASP 107 HB3 0.02 0.14 -0.06 -0.04 2.70 2.76 2jjzA1 PHE 108 H 0.07 0.52 -0.19 -0.55 8.34 8.18 2jjzA1 PHE 108 HA -0.11 0.01 0.40 -0.75 4.62 4.17 2jjzA1 PHE 108 HB2 0.06 0.00 0.03 -0.04 3.15 3.20 2jjzA1 PHE 108 HB3 -0.30 0.08 0.15 -0.04 3.06 2.95 2jjzA1 PHE 108 HD2 -0.04 -0.02 -0.11 -0.04 7.28 7.06 2jjzA1 PHE 108 HE2 0.14 0.01 -0.02 -0.04 7.38 7.47 2jjzA1 PHE 108 HZ 0.21 0.04 -0.09 -0.04 7.32 7.44 2jjzA1 VAL 109 H -0.32 0.65 -0.06 -0.55 8.24 7.96 2jjzA1 VAL 109 HA -0.59 0.04 0.44 -0.75 4.13 3.26 2jjzA1 VAL 109 HB -0.64 0.03 0.17 -0.04 2.12 1.64 2jjzA1 VAL 109 HG13 -0.97 -0.01 -0.12 -0.04 0.97 -0.17 2jjzA1 VAL 109 HG23 -0.82 0.03 -0.01 -0.04 0.95 0.11 2jjzA1 ASN 110 H -0.13 0.67 0.01 -0.55 8.53 8.54 2jjzA1 ASN 110 HA -0.04 -0.01 0.42 -0.75 4.76 4.37 2jjzA1 ASN 110 HB2 0.01 0.06 0.12 -0.04 2.88 3.03 2jjzA1 ASN 110 HB3 0.06 -0.04 0.05 -0.04 2.79 2.82 2jjzA1 ASN 110 HD21 0.22 -0.07 -0.05 -0.04 7.03 7.09 2jjzA1 ASN 110 HD22 0.10 -0.03 -0.09 -0.04 7.74 7.69 2jjzA1 MET 111 H -0.18 0.59 -0.24 -0.55 8.47 8.08 2jjzA1 MET 111 HA -0.14 0.01 0.56 -0.75 4.52 4.20 2jjzA1 MET 111 HB2 -0.15 0.02 0.13 -0.04 2.15 2.11 2jjzA1 MET 111 HB3 -0.38 0.15 0.17 -0.04 2.03 1.93 2jjzA1 MET 111 HG2 -0.24 0.08 -0.29 -0.04 2.63 2.13 2jjzA1 MET 111 HG3 -0.13 -0.03 -0.03 -0.04 2.56 2.32 2jjzA1 MET 111 HE3 -0.56 0.04 -0.11 -0.04 2.10 1.43 2jjzA1 MET 112 H -0.58 0.48 -0.04 -0.55 8.47 7.78 2jjzA1 MET 112 HA -0.42 0.01 0.35 -0.75 4.52 3.71 2jjzA1 MET 112 HB2 -1.46 0.03 0.16 -0.04 2.15 0.83 2jjzA1 MET 112 HB3 -1.28 -0.05 0.03 -0.04 2.03 0.69 2jjzA1 MET 112 HG2 -1.25 0.21 0.09 -0.04 2.63 1.64 2jjzA1 MET 112 HG3 -1.28 -0.09 0.00 -0.04 2.56 1.15 2jjzA1 MET 112 HE3 -0.14 -0.00 0.00 -0.04 2.10 1.92 2jjzA1 LEU 113 H -0.28 0.42 -0.18 -0.55 8.37 7.78 2jjzA1 LEU 113 HA -0.01 0.08 0.62 -0.75 4.35 4.28 2jjzA1 LEU 113 HB2 -0.07 0.00 0.06 -0.04 1.64 1.59 2jjzA1 LEU 113 HB3 0.15 -0.07 -0.01 -0.04 1.64 1.66 2jjzA1 LEU 113 HG -0.07 0.03 -0.07 -0.04 1.64 1.49 2jjzA1 LEU 113 HD13 -0.70 -0.04 -0.08 -0.04 0.93 0.08 2jjzA1 LEU 113 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.90 2jjzA1 GLY 114 H -0.07 0.44 -0.10 -0.55 8.43 8.15 2jjzA1 GLY 114 HA2 0.02 -0.13 0.35 -0.51 4.01 3.74 2jjzA1 GLY 114 HA3 -0.02 0.04 0.38 -0.51 4.01 3.90 2jjzA1 LYS 115 H -0.01 -0.01 0.20 -0.55 8.42 8.04 2jjzA1 LYS 115 HA -0.01 0.25 0.70 -0.75 4.32 4.50 2jjzA1 LYS 115 HB2 -0.01 -0.08 0.14 -0.04 1.87 1.88 2jjzA1 LYS 115 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 2jjzA1 LYS 115 HG2 -0.00 0.09 0.03 -0.04 1.46 1.54 2jjzA1 LYS 115 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2jjzA1 LYS 115 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 2jjzA1 LYS 115 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.63 2jjzA1 LYS 115 HE2 0.00 0.03 0.01 -0.04 2.99 3.00 2jjzA1 LYS 115 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2jjzA1 ARG 116 H -0.02 -0.06 -0.02 -0.55 8.46 7.81 2jjzA1 ARG 116 HA -0.02 -0.02 0.50 -0.75 4.34 4.04 2jjzA1 ARG 116 HB2 -0.03 0.04 0.00 -0.04 1.90 1.87 2jjzA1 ARG 116 HB3 -0.02 0.06 0.05 -0.04 1.80 1.85 2jjzA1 ARG 116 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.65 2jjzA1 ARG 116 HG3 -0.02 -0.07 0.09 -0.04 1.67 1.63 2jjzA1 ARG 116 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 2jjzA1 ARG 116 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.16 2jjzA1 SER 117 H -0.02 0.03 0.18 -0.55 8.46 8.10 2jjzA1 SER 117 HA -0.04 0.21 0.64 -0.75 4.49 4.55 2jjzA1 SER 117 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 2jjzA1 SER 117 HB3 -0.02 -0.06 0.00 -0.04 3.93 3.81 2jjzA1 ALA 118 H -0.04 0.27 0.14 -0.55 8.40 8.22 2jjzA1 ALA 118 HA -0.02 0.14 0.61 -0.75 4.34 4.32 2jjzA1 ALA 118 HB3 -0.05 0.04 -0.08 -0.04 1.41 1.29 2jjzA1 VAL 119 H -0.01 0.22 0.10 -0.55 8.24 8.00 2jjzA1 VAL 119 HA -0.00 0.12 0.34 -0.75 4.13 3.83 2jjzA1 VAL 119 HB 0.00 -0.03 0.14 -0.04 2.12 2.18 2jjzA1 VAL 119 HG13 0.01 0.02 -0.14 -0.04 0.97 0.83 2jjzA1 VAL 119 HG23 -0.00 0.02 0.02 -0.04 0.95 0.94 2jjzA1 LEU 120 H 0.00 0.12 -0.11 -0.55 8.37 7.84 2jjzA1 LEU 120 HA 0.06 0.11 0.39 -0.75 4.35 4.15 2jjzA1 LEU 120 HB2 0.05 -0.02 0.02 -0.04 1.64 1.65 2jjzA1 LEU 120 HB3 0.01 0.03 -0.03 -0.04 1.64 1.61 2jjzA1 LEU 120 HG 0.15 0.05 -0.20 -0.04 1.64 1.60 2jjzA1 LEU 120 HD13 0.23 0.00 -0.02 -0.04 0.93 1.10 2jjzA1 LEU 120 HD23 0.12 0.00 -0.09 -0.04 0.89 0.88 2jjzA1 LYS 121 H -0.04 0.07 -0.39 -0.55 8.42 7.51 2jjzA1 LYS 121 HA -0.11 0.08 0.43 -0.75 4.32 3.96 2jjzA1 LYS 121 HB2 -0.14 -0.03 0.02 -0.04 1.87 1.68 2jjzA1 LYS 121 HB3 -0.07 -0.03 0.14 -0.04 1.79 1.79 2jjzA1 LYS 121 HG2 -0.09 -0.04 -0.14 -0.04 1.46 1.14 2jjzA1 LYS 121 HG3 -0.21 -0.02 -0.03 -0.04 1.46 1.16 2jjzA1 LYS 121 HD2 -0.15 0.26 -0.07 -0.04 1.69 1.68 2jjzA1 LYS 121 HD3 -0.08 -0.14 -0.00 -0.04 1.68 1.41 2jjzA1 LYS 121 HE2 -0.06 -0.15 -0.04 -0.04 2.99 2.69 2jjzA1 LYS 121 HE3 -0.12 -0.01 0.03 -0.04 2.99 2.85 2jjzA1 LEU 122 H -0.02 0.52 -0.04 -0.55 8.37 8.28 2jjzA1 LEU 122 HA -0.01 0.02 0.45 -0.75 4.35 4.06 2jjzA1 LEU 122 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.59 2jjzA1 LEU 122 HB3 -0.00 0.07 0.05 -0.04 1.64 1.72 2jjzA1 LEU 122 HG 0.00 0.04 0.02 -0.04 1.64 1.66 2jjzA1 LEU 122 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 2jjzA1 LEU 122 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2jjzA1 VAL 123 H 0.02 0.23 -0.35 -0.55 8.24 7.59 2jjzA1 VAL 123 HA 0.02 0.10 0.57 -0.75 4.13 4.07 2jjzA1 VAL 123 HB 0.06 -0.02 0.08 -0.04 2.12 2.20 2jjzA1 VAL 123 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 2jjzA1 VAL 123 HG23 0.03 0.10 -0.09 -0.04 0.95 0.95 2jjzA1 MET 124 H 0.06 0.43 -0.14 -0.55 8.47 8.27 2jjzA1 MET 124 HA 0.09 -0.01 0.38 -0.75 4.52 4.22 2jjzA1 MET 124 HB2 0.03 0.13 0.15 -0.04 2.15 2.42 2jjzA1 MET 124 HB3 0.11 -0.05 -0.00 -0.04 2.03 2.04 2jjzA1 MET 124 HG2 0.12 0.37 0.16 -0.04 2.63 3.24 2jjzA1 MET 124 HG3 0.04 -0.07 0.03 -0.04 2.56 2.52 2jjzA1 MET 124 HE3 0.23 -0.00 -0.07 -0.04 2.10 2.21 2jjzA1 MET 125 H 0.02 0.25 -0.22 -0.55 8.47 7.98 2jjzA1 MET 125 HA 0.02 0.22 0.67 -0.75 4.52 4.68 2jjzA1 MET 125 HB2 0.03 -0.02 -0.03 -0.04 2.15 2.08 2jjzA1 MET 125 HB3 0.01 -0.00 0.04 -0.04 2.03 2.04 2jjzA1 MET 125 HG2 0.02 0.01 0.04 -0.04 2.63 2.66 2jjzA1 MET 125 HG3 0.03 -0.00 0.00 -0.04 2.56 2.55 2jjzA1 MET 125 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06