============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 4 1.040 -96.460 -8.882 -34.365 -99.200 -91.000 TRP6 4 1.020 -94.378 -9.125 -35.450 -99.200 -91.000 TYR 5 0.840 -101.939 -9.943 -33.679 -99.200 -91.000 PHE 9 1.000 -96.923 -5.283 -27.507 -99.200 -91.000 TYR 27 0.840 -94.424 -1.127 -21.463 -99.200 -91.000 TRP 32 1.040 -90.017 0.133 -23.244 -99.200 -91.000 TRP6 32 1.020 -91.023 0.318 -25.369 -99.200 -91.000 HIS 33 0.900 -89.575 -8.607 -22.524 -99.200 -91.000 TRP 40 1.040 -93.408 -14.125 -29.661 -99.200 -91.000 TRP6 40 1.020 -92.243 -12.077 -29.727 -99.200 -91.000 TRP 47 1.040 -89.332 -9.261 -49.982 -99.200 -91.000 TRP6 47 1.020 -90.531 -7.488 -48.993 -99.200 -91.000 PHE 71 1.000 -81.275 -3.208 -39.637 -99.200 -91.000 TYR 75 0.840 -79.505 -9.979 -31.749 -99.200 -91.000 TYR 84 0.840 -87.447 -19.327 -29.193 -99.200 -91.000 PHE 90 1.000 -95.346 -9.579 -29.402 -99.200 -91.000 HIS 95 0.900 -83.229 -14.290 -19.400 -99.200 -91.000 HIS 102 0.900 -80.137 -17.925 -38.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jopA50 ARG 25 H -0.03 0.16 0.05 -0.55 8.46 8.08 2jopA50 ARG 25 HA -0.02 -0.01 0.20 -0.75 4.34 3.76 2jopA50 ARG 25 HB2 -0.01 0.02 -0.03 -0.04 1.90 1.83 2jopA50 ARG 25 HB3 -0.02 0.02 0.04 -0.04 1.80 1.81 2jopA50 ARG 25 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.62 2jopA50 ARG 25 HG3 -0.02 0.01 -0.05 -0.04 1.67 1.58 2jopA50 ARG 25 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 2jopA50 ARG 25 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2jopA50 LEU 26 H -0.11 0.19 -0.04 -0.55 8.37 7.87 2jopA50 LEU 26 HA -0.04 0.21 0.88 -0.75 4.35 4.66 2jopA50 LEU 26 HB2 0.02 -0.09 0.02 -0.04 1.64 1.54 2jopA50 LEU 26 HB3 0.10 0.05 -0.02 -0.04 1.64 1.73 2jopA50 LEU 26 HG 0.01 -0.08 -0.44 -0.04 1.64 1.09 2jopA50 LEU 26 HD13 0.05 0.03 -0.13 -0.04 0.93 0.83 2jopA50 LEU 26 HD23 0.08 0.06 0.03 -0.04 0.89 1.02 2jopA50 SER 27 H -0.71 0.31 0.08 -0.55 8.46 7.59 2jopA50 SER 27 HA -1.18 0.12 0.56 -0.75 4.49 3.23 2jopA50 SER 27 HB2 -1.50 -0.08 0.15 -0.04 3.95 2.48 2jopA50 SER 27 HB3 -0.63 0.35 0.03 -0.04 3.93 3.63 2jopA50 TRP 28 H -0.68 0.18 0.06 -0.55 7.97 6.98 2jopA50 TRP 28 HA -0.68 0.22 0.51 -0.75 4.62 3.92 2jopA50 TRP 28 HB2 -0.10 0.03 0.11 -0.04 3.23 3.23 2jopA50 TRP 28 HB3 -0.35 0.03 0.01 -0.04 3.23 2.87 2jopA50 TRP 28 HD1 -0.05 -0.09 -0.09 -0.04 7.22 6.95 2jopA50 TRP 28 HE1 0.12 0.02 -0.10 -0.04 10.20 10.21 2jopA50 TRP 28 HE3 0.09 0.00 -0.02 -0.04 7.59 7.62 2jopA50 TRP 28 HZ2 0.01 0.01 -0.07 -0.04 7.44 7.35 2jopA50 TRP 28 HZ3 0.07 0.06 -0.01 -0.04 7.13 7.21 2jopA50 TRP 28 HH2 0.04 0.09 -0.02 -0.04 7.19 7.25 2jopA50 TYR 29 H -0.57 -0.06 -0.71 -0.55 8.29 6.39 2jopA50 TYR 29 HA -0.08 0.18 0.77 -0.75 4.56 4.68 2jopA50 TYR 29 HB2 -0.05 -0.01 0.20 -0.04 3.06 3.16 2jopA50 TYR 29 HB3 -0.12 0.30 0.11 -0.04 2.98 3.23 2jopA50 TYR 29 HD2 0.13 -0.01 -0.13 -0.04 7.15 7.10 2jopA50 TYR 29 HE2 0.09 -0.02 -0.01 -0.04 6.85 6.87 2jopA50 ASP 30 H -0.29 0.32 -0.21 -0.55 8.40 7.67 2jopA50 ASP 30 HA -0.04 0.21 0.76 -0.75 4.63 4.81 2jopA50 ASP 30 HB2 -0.30 -0.09 0.04 -0.04 2.71 2.32 2jopA50 ASP 30 HB3 -0.10 0.05 0.17 -0.04 2.70 2.78 2jopA50 PRO 31 HA 0.03 0.11 0.27 -0.51 4.44 4.33 2jopA50 PRO 31 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 2jopA50 PRO 31 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 2jopA50 PRO 31 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 2jopA50 PRO 31 HG3 0.02 0.07 0.08 -0.04 2.03 2.16 2jopA50 PRO 31 HD2 0.01 0.05 0.21 -0.04 3.68 3.90 2jopA50 PRO 31 HD3 0.02 0.27 0.34 -0.04 3.65 4.24 2jopA50 ASP 32 H 0.02 -0.03 -0.38 -0.55 8.40 7.45 2jopA50 ASP 32 HA 0.01 0.18 0.61 -0.75 4.63 4.68 2jopA50 ASP 32 HB2 0.01 -0.03 0.03 -0.04 2.71 2.67 2jopA50 ASP 32 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 2jopA50 PHE 33 H 0.10 -0.00 -0.29 -0.55 8.34 7.60 2jopA50 PHE 33 HA -0.12 0.03 0.36 -0.75 4.62 4.14 2jopA50 PHE 33 HB2 -0.21 -0.17 0.16 -0.04 3.15 2.88 2jopA50 PHE 33 HB3 -0.16 0.11 0.09 -0.04 3.06 3.05 2jopA50 PHE 33 HD2 -0.21 0.00 -0.13 -0.04 7.28 6.90 2jopA50 PHE 33 HE2 -0.17 -0.07 -0.14 -0.04 7.38 6.96 2jopA50 PHE 33 HZ -0.04 -0.05 -0.28 -0.04 7.32 6.90 2jopA50 GLN 34 H -0.90 0.21 0.22 -0.55 8.47 7.45 2jopA50 GLN 34 HA -0.03 0.24 0.97 -0.75 4.36 4.78 2jopA50 GLN 34 HB2 -0.10 0.07 0.06 -0.04 2.15 2.13 2jopA50 GLN 34 HB3 -0.33 -0.10 0.19 -0.04 2.02 1.74 2jopA50 GLN 34 HG2 0.11 -0.05 -0.03 -0.04 2.40 2.38 2jopA50 GLN 34 HG3 0.27 0.03 -0.11 -0.04 2.39 2.53 2jopA50 GLN 34 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 2jopA50 GLN 34 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2jopA50 ALA 35 H 0.13 0.34 0.18 -0.55 8.40 8.50 2jopA50 ALA 35 HA 0.30 0.15 1.01 -0.75 4.34 5.05 2jopA50 ALA 35 HB3 0.39 -0.02 -0.07 -0.04 1.41 1.67 2jopA50 ARG 36 H 0.33 0.39 0.28 -0.55 8.46 8.91 2jopA50 ARG 36 HA 0.14 0.07 0.43 -0.75 4.34 4.23 2jopA50 ARG 36 HB2 0.06 -0.03 0.21 -0.04 1.90 2.10 2jopA50 ARG 36 HB3 0.16 0.16 -0.12 -0.04 1.80 1.96 2jopA50 ARG 36 HG2 0.37 -0.06 -0.25 -0.04 1.67 1.68 2jopA50 ARG 36 HG3 0.10 0.02 -0.31 -0.04 1.67 1.44 2jopA50 ARG 36 HD2 -0.52 -0.09 -0.13 -0.04 3.22 2.45 2jopA50 ARG 36 HD3 -0.13 0.11 -0.02 -0.04 3.22 3.14 2jopA50 LEU 37 H 0.06 0.24 0.16 -0.55 8.37 8.28 2jopA50 LEU 37 HA 0.09 0.19 0.82 -0.75 4.35 4.69 2jopA50 LEU 37 HB2 0.01 0.15 -0.12 -0.04 1.64 1.63 2jopA50 LEU 37 HB3 -0.01 -0.16 -0.21 -0.04 1.64 1.22 2jopA50 LEU 37 HG 0.04 -0.04 -0.19 -0.04 1.64 1.41 2jopA50 LEU 37 HD13 -0.04 -0.04 -0.52 -0.04 0.93 0.29 2jopA50 LEU 37 HD23 0.03 0.07 -0.38 -0.04 0.89 0.57 2jopA50 THR 38 H 0.05 0.30 0.12 -0.55 8.28 8.20 2jopA50 THR 38 HA 0.00 0.17 0.46 -0.75 4.39 4.27 2jopA50 THR 38 HB 0.05 -0.14 0.10 -0.04 4.32 4.29 2jopA50 THR 38 HG23 0.09 0.03 -0.15 -0.04 1.22 1.16 2jopA50 ARG 39 H 0.01 0.14 0.06 -0.55 8.46 8.12 2jopA50 ARG 39 HA -0.00 0.16 0.38 -0.75 4.34 4.12 2jopA50 ARG 39 HB2 -0.00 0.02 0.16 -0.04 1.90 2.03 2jopA50 ARG 39 HB3 -0.02 0.04 0.10 -0.04 1.80 1.88 2jopA50 ARG 39 HG2 0.01 -0.04 0.11 -0.04 1.67 1.71 2jopA50 ARG 39 HG3 0.02 0.02 0.17 -0.04 1.67 1.84 2jopA50 ARG 39 HD2 -0.00 0.01 0.06 -0.04 3.22 3.25 2jopA50 ARG 39 HD3 -0.01 0.01 0.05 -0.04 3.22 3.22 2jopA50 SER 40 H 0.03 0.78 -0.01 -0.55 8.46 8.71 2jopA50 SER 40 HA 0.08 0.18 0.84 -0.75 4.49 4.85 2jopA50 SER 40 HB2 0.06 0.41 0.33 -0.04 3.95 4.71 2jopA50 SER 40 HB3 0.23 -0.02 0.21 -0.04 3.93 4.31 2jopA50 ASN 41 H 0.02 0.08 -0.57 -0.55 8.53 7.52 2jopA50 ASN 41 HA 0.01 0.01 0.31 -0.75 4.76 4.33 2jopA50 ASN 41 HB2 0.03 -0.03 -0.12 -0.04 2.88 2.72 2jopA50 ASN 41 HB3 0.04 0.24 0.32 -0.04 2.79 3.34 2jopA50 ASN 41 HD21 0.03 0.04 -0.18 -0.04 7.03 6.88 2jopA50 ASN 41 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.61 2jopA50 SER 42 H 0.04 0.72 -0.34 -0.55 8.46 8.33 2jopA50 SER 42 HA 0.01 0.09 0.73 -0.75 4.49 4.57 2jopA50 SER 42 HB2 0.03 0.14 0.21 -0.04 3.95 4.29 2jopA50 SER 42 HB3 0.02 -0.09 0.06 -0.04 3.93 3.87 2jopA50 LYS 43 H 0.00 0.23 0.19 -0.55 8.42 8.29 2jopA50 LYS 43 HA -0.00 0.16 0.51 -0.75 4.32 4.23 2jopA50 LYS 43 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 2jopA50 LYS 43 HB3 0.00 0.02 0.13 -0.04 1.79 1.90 2jopA50 LYS 43 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 2jopA50 LYS 43 HG3 -0.01 0.03 0.05 -0.04 1.46 1.48 2jopA50 LYS 43 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 2jopA50 LYS 43 HD3 -0.02 0.02 -0.18 -0.04 1.68 1.46 2jopA50 LYS 43 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 2jopA50 LYS 43 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 2jopA50 CYS 44 H 0.00 0.01 -0.25 -0.55 8.50 7.71 2jopA50 CYS 44 HA 0.00 0.16 0.86 -0.75 4.58 4.84 2jopA50 CYS 44 HB2 0.01 0.02 0.05 -0.04 2.97 3.01 2jopA50 CYS 44 HB3 0.00 0.16 0.21 -0.04 2.97 3.30 2jopA50 GLN 45 H -0.02 0.29 -0.45 -0.55 8.47 7.75 2jopA50 GLN 45 HA -0.11 0.04 0.69 -0.75 4.36 4.22 2jopA50 GLN 45 HB2 0.02 -0.03 0.12 -0.04 2.15 2.22 2jopA50 GLN 45 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 2jopA50 GLN 45 HG2 0.00 0.08 -0.02 -0.04 2.40 2.42 2jopA50 GLN 45 HG3 0.01 -0.10 -0.52 -0.04 2.39 1.74 2jopA50 GLN 45 HE21 0.04 0.04 -0.04 -0.04 6.97 6.97 2jopA50 GLN 45 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 2jopA50 GLY 46 H -0.36 0.53 0.28 -0.55 8.43 8.33 2jopA50 GLY 46 HA2 -0.38 0.01 0.42 -0.51 4.01 3.54 2jopA50 GLY 46 HA3 -0.10 0.13 0.45 -0.51 4.01 3.99 2jopA50 GLN 47 H 0.02 0.09 0.15 -0.55 8.47 8.19 2jopA50 GLN 47 HA 0.02 0.13 0.77 -0.75 4.36 4.53 2jopA50 GLN 47 HB2 0.16 -0.03 0.07 -0.04 2.15 2.30 2jopA50 GLN 47 HB3 0.19 0.08 0.05 -0.04 2.02 2.30 2jopA50 GLN 47 HG2 0.23 0.00 0.05 -0.04 2.40 2.64 2jopA50 GLN 47 HG3 0.29 -0.02 0.06 -0.04 2.39 2.68 2jopA50 GLN 47 HE21 0.32 -0.02 -0.08 -0.04 6.97 7.14 2jopA50 GLN 47 HE22 0.69 -0.10 0.09 -0.04 7.69 8.33 2jopA50 LEU 48 H 0.15 0.07 0.16 -0.55 8.37 8.20 2jopA50 LEU 48 HA 0.19 0.22 0.36 -0.75 4.35 4.36 2jopA50 LEU 48 HB2 0.26 0.06 0.12 -0.04 1.64 2.03 2jopA50 LEU 48 HB3 0.24 -0.14 0.17 -0.04 1.64 1.86 2jopA50 LEU 48 HG 0.37 -0.01 -0.24 -0.04 1.64 1.72 2jopA50 LEU 48 HD13 0.36 0.07 -0.02 -0.04 0.93 1.30 2jopA50 LEU 48 HD23 0.41 -0.02 -0.03 -0.04 0.89 1.21 2jopA50 GLU 49 H 0.25 0.88 0.34 -0.55 8.60 9.51 2jopA50 GLU 49 HA 0.32 0.16 0.77 -0.75 4.29 4.78 2jopA50 GLU 49 HB2 0.16 -0.05 -0.24 -0.04 2.09 1.93 2jopA50 GLU 49 HB3 0.19 0.07 -0.23 -0.04 1.99 1.97 2jopA50 GLU 49 HG2 0.68 -0.01 -0.44 -0.04 2.34 2.53 2jopA50 GLU 49 HG3 0.31 -0.01 -0.34 -0.04 2.34 2.26 2jopA50 VAL 50 H 0.42 0.55 0.12 -0.55 8.24 8.77 2jopA50 VAL 50 HA 0.33 0.20 1.10 -0.75 4.13 5.00 2jopA50 VAL 50 HB 0.69 0.06 -0.09 -0.04 2.12 2.74 2jopA50 VAL 50 HG13 0.57 -0.03 -0.13 -0.04 0.97 1.34 2jopA50 VAL 50 HG23 0.61 -0.00 0.03 -0.04 0.95 1.55 2jopA50 TYR 51 H -0.56 0.81 0.35 -0.55 8.29 8.34 2jopA50 TYR 51 HA -0.92 0.18 0.79 -0.75 4.56 3.85 2jopA50 TYR 51 HB2 -3.83 -0.01 -0.06 -0.04 3.06 -0.89 2jopA50 TYR 51 HB3 -1.34 0.07 0.19 -0.04 2.98 1.85 2jopA50 TYR 51 HD2 -0.89 -0.00 -0.24 -0.04 7.15 5.98 2jopA50 TYR 51 HE2 -0.25 0.08 -0.13 -0.04 6.85 6.50 2jopA50 LEU 52 H -0.71 0.50 0.08 -0.55 8.37 7.70 2jopA50 LEU 52 HA -0.67 0.11 0.63 -0.75 4.35 3.66 2jopA50 LEU 52 HB2 0.04 0.01 0.03 -0.04 1.64 1.67 2jopA50 LEU 52 HB3 0.23 0.06 -0.17 -0.04 1.64 1.72 2jopA50 LEU 52 HG 0.42 0.02 -0.07 -0.04 1.64 1.97 2jopA50 LEU 52 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2jopA50 LEU 52 HD23 0.07 -0.02 -0.07 -0.04 0.89 0.83 2jopA50 LYS 53 H -0.42 0.22 0.03 -0.55 8.42 7.70 2jopA50 LYS 53 HA -0.19 0.06 0.38 -0.75 4.32 3.81 2jopA50 LYS 53 HB2 -0.09 0.01 -0.03 -0.04 1.87 1.73 2jopA50 LYS 53 HB3 -0.15 0.20 0.06 -0.04 1.79 1.86 2jopA50 LYS 53 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 2jopA50 LYS 53 HG3 -0.07 -0.01 -0.18 -0.04 1.46 1.16 2jopA50 LYS 53 HD2 -0.07 0.00 0.12 -0.04 1.69 1.70 2jopA50 LYS 53 HD3 -0.04 -0.00 0.04 -0.04 1.68 1.63 2jopA50 LYS 53 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2jopA50 LYS 53 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 2jopA50 ASP 54 H -0.51 0.54 -0.81 -0.55 8.40 7.07 2jopA50 ASP 54 HA 0.09 0.05 0.32 -0.75 4.63 4.33 2jopA50 ASP 54 HB2 0.05 -0.02 0.06 -0.04 2.71 2.76 2jopA50 ASP 54 HB3 -0.03 0.28 -0.17 -0.04 2.70 2.73 2jopA50 GLY 55 H -0.29 0.28 0.21 -0.55 8.43 8.08 2jopA50 GLY 55 HA2 0.02 0.11 0.49 -0.51 4.01 4.12 2jopA50 GLY 55 HA3 -0.41 0.04 0.34 -0.51 4.01 3.47 2jopA50 TRP 56 H 0.26 0.29 0.19 -0.55 7.97 8.16 2jopA50 TRP 56 HA 0.11 0.17 0.63 -0.75 4.62 4.77 2jopA50 TRP 56 HB2 0.07 0.00 0.17 -0.04 3.23 3.44 2jopA50 TRP 56 HB3 0.08 -0.02 -0.04 -0.04 3.23 3.21 2jopA50 TRP 56 HD1 -0.01 0.03 0.01 -0.04 7.22 7.21 2jopA50 TRP 56 HE1 -0.33 0.01 -0.06 -0.04 10.20 9.78 2jopA50 TRP 56 HE3 0.10 -0.06 -0.56 -0.04 7.59 7.02 2jopA50 TRP 56 HZ2 -0.21 0.01 -0.09 -0.04 7.44 7.12 2jopA50 TRP 56 HZ3 0.06 0.17 -0.25 -0.04 7.13 7.07 2jopA50 TRP 56 HH2 -0.03 0.02 -0.24 -0.04 7.19 6.90 2jopA50 HIS 57 H 0.18 0.90 0.23 -0.55 8.41 9.17 2jopA50 HIS 57 HA 0.15 0.13 0.53 -0.75 4.63 4.69 2jopA50 HIS 57 HB2 0.18 0.05 0.19 -0.04 3.26 3.64 2jopA50 HIS 57 HB3 0.07 -0.09 -0.07 -0.04 3.20 3.07 2jopA50 HIS 57 HD2 0.09 0.06 -0.23 -0.04 6.97 6.85 2jopA50 HIS 57 HE1 0.00 0.00 -0.04 -0.04 7.75 7.67 2jopA50 MET 58 H 0.23 0.32 0.20 -0.55 8.47 8.68 2jopA50 MET 58 HA 0.21 0.18 0.90 -0.75 4.52 5.05 2jopA50 MET 58 HB2 0.13 -0.07 0.22 -0.04 2.15 2.39 2jopA50 MET 58 HB3 0.15 0.02 0.04 -0.04 2.03 2.20 2jopA50 MET 58 HG2 0.11 -0.03 -0.00 -0.04 2.63 2.67 2jopA50 MET 58 HG3 0.17 -0.00 -0.06 -0.04 2.56 2.62 2jopA50 MET 58 HE3 0.10 -0.02 -0.03 -0.04 2.10 2.11 2jopA50 VAL 59 H 0.16 0.60 0.35 -0.55 8.24 8.80 2jopA50 VAL 59 HA -0.11 0.37 0.64 -0.75 4.13 4.27 2jopA50 VAL 59 HB -0.12 -0.17 0.13 -0.04 2.12 1.92 2jopA50 VAL 59 HG13 0.13 0.06 -0.06 -0.04 0.97 1.06 2jopA50 VAL 59 HG23 0.18 -0.03 0.02 -0.04 0.95 1.08 2jopA50 CYS 60 H -0.25 0.21 0.23 -0.55 8.50 8.13 2jopA50 CYS 60 HA -0.65 0.15 0.49 -0.75 4.58 3.82 2jopA50 CYS 60 HB2 -0.60 -0.07 0.10 -0.04 2.97 2.35 2jopA50 CYS 60 HB3 -0.43 0.10 0.06 -0.04 2.97 2.66 2jopA50 SER 61 H 0.02 0.01 -0.84 -0.55 8.46 7.10 2jopA50 SER 61 HA 0.14 -0.04 0.33 -0.75 4.49 4.17 2jopA50 SER 61 HB2 0.15 0.05 0.26 -0.04 3.95 4.37 2jopA50 SER 61 HB3 0.13 0.26 -0.01 -0.04 3.93 4.27 2jopA50 GLN 62 H 0.04 0.25 -0.51 -0.55 8.47 7.71 2jopA50 GLN 62 HA 0.10 0.24 0.95 -0.75 4.36 4.89 2jopA50 GLN 62 HB2 0.08 0.30 0.11 -0.04 2.15 2.59 2jopA50 GLN 62 HB3 0.09 0.01 0.03 -0.04 2.02 2.10 2jopA50 GLN 62 HG2 0.08 -0.15 0.11 -0.04 2.40 2.40 2jopA50 GLN 62 HG3 0.05 0.02 0.23 -0.04 2.39 2.65 2jopA50 GLN 62 HE21 0.12 0.09 0.13 -0.04 6.97 7.26 2jopA50 GLN 62 HE22 0.14 -0.12 0.11 -0.04 7.69 7.79 2jopA50 SER 63 H 0.06 0.27 -0.19 -0.55 8.46 8.06 2jopA50 SER 63 HA -0.39 0.29 0.84 -0.75 4.49 4.48 2jopA50 SER 63 HB2 -0.42 0.04 -0.01 -0.04 3.95 3.52 2jopA50 SER 63 HB3 -1.05 0.07 0.21 -0.04 3.93 3.12 2jopA50 TRP 64 H -0.78 0.93 0.03 -0.55 7.97 7.61 2jopA50 TRP 64 HA -0.18 -0.08 0.08 -0.75 4.62 3.68 2jopA50 TRP 64 HB2 -0.33 0.15 -0.07 -0.04 3.23 2.94 2jopA50 TRP 64 HB3 -0.20 -0.00 -0.31 -0.04 3.23 2.67 2jopA50 TRP 64 HD1 -0.24 0.08 -0.40 -0.04 7.22 6.62 2jopA50 TRP 64 HE1 -0.43 0.19 0.01 -0.04 10.20 9.93 2jopA50 TRP 64 HE3 -0.55 0.07 -0.39 -0.04 7.59 6.69 2jopA50 TRP 64 HZ2 -0.85 0.06 -0.09 -0.04 7.44 6.52 2jopA50 TRP 64 HZ3 -0.44 0.01 -0.08 -0.04 7.13 6.58 2jopA50 TRP 64 HH2 -0.41 0.06 -0.08 -0.04 7.19 6.71 2jopA50 GLY 65 H 0.18 0.37 0.19 -0.55 8.43 8.63 2jopA50 GLY 65 HA2 0.12 0.15 0.47 -0.51 4.01 4.24 2jopA50 GLY 65 HA3 0.12 -0.01 0.32 -0.51 4.01 3.92 2jopA50 ARG 66 H 0.10 0.25 -0.15 -0.55 8.46 8.10 2jopA50 ARG 66 HA 0.11 0.15 0.94 -0.75 4.34 4.78 2jopA50 ARG 66 HB2 0.11 -0.09 0.13 -0.04 1.90 2.01 2jopA50 ARG 66 HB3 0.14 0.09 -0.00 -0.04 1.80 1.98 2jopA50 ARG 66 HG2 0.12 -0.02 0.02 -0.04 1.67 1.75 2jopA50 ARG 66 HG3 0.27 0.06 0.04 -0.04 1.67 2.00 2jopA50 ARG 66 HD2 0.16 0.06 -0.21 -0.04 3.22 3.20 2jopA50 ARG 66 HD3 0.35 -0.06 -0.06 -0.04 3.22 3.41 2jopA50 SER 67 H 0.08 0.18 0.08 -0.55 8.46 8.25 2jopA50 SER 67 HA 0.06 0.09 0.56 -0.75 4.49 4.45 2jopA50 SER 67 HB2 0.05 0.01 0.01 -0.04 3.95 3.97 2jopA50 SER 67 HB3 0.04 0.04 -0.05 -0.04 3.93 3.91 2jopA50 SER 68 H 0.03 0.14 0.10 -0.55 8.46 8.18 2jopA50 SER 68 HA 0.03 0.06 0.44 -0.75 4.49 4.26 2jopA50 SER 68 HB2 -0.07 0.02 0.06 -0.04 3.95 3.92 2jopA50 SER 68 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 2jopA50 LYS 69 H 0.01 0.43 0.24 -0.55 8.42 8.55 2jopA50 LYS 69 HA 0.00 0.10 0.63 -0.75 4.32 4.30 2jopA50 LYS 69 HB2 0.03 -0.01 -0.20 -0.04 1.87 1.65 2jopA50 LYS 69 HB3 0.04 -0.01 -0.11 -0.04 1.79 1.67 2jopA50 LYS 69 HG2 0.07 0.22 -0.41 -0.04 1.46 1.30 2jopA50 LYS 69 HG3 0.04 -0.06 0.01 -0.04 1.46 1.42 2jopA50 LYS 69 HD2 0.04 -0.07 -0.05 -0.04 1.69 1.57 2jopA50 LYS 69 HD3 0.06 -0.07 -0.09 -0.04 1.68 1.55 2jopA50 LYS 69 HE2 0.10 0.36 0.04 -0.04 2.99 3.45 2jopA50 LYS 69 HE3 0.06 -0.06 0.01 -0.04 2.99 2.95 2jopA50 GLN 70 H 0.01 0.15 0.07 -0.55 8.47 8.15 2jopA50 GLN 70 HA -0.18 0.07 0.63 -0.75 4.36 4.13 2jopA50 GLN 70 HB2 0.06 0.00 0.20 -0.04 2.15 2.37 2jopA50 GLN 70 HB3 -0.07 0.04 0.07 -0.04 2.02 2.03 2jopA50 GLN 70 HG2 -0.07 0.01 0.02 -0.04 2.40 2.32 2jopA50 GLN 70 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.30 2jopA50 GLN 70 HE21 0.02 0.01 0.01 -0.04 6.97 6.96 2jopA50 GLN 70 HE22 -0.01 0.01 0.01 -0.04 7.69 7.67 2jopA50 TRP 71 H -0.31 0.23 0.17 -0.55 7.97 7.51 2jopA50 TRP 71 HA 0.02 -0.11 0.41 -0.75 4.62 4.19 2jopA50 TRP 71 HB2 0.02 0.27 0.21 -0.04 3.23 3.68 2jopA50 TRP 71 HB3 0.01 -0.05 0.01 -0.04 3.23 3.17 2jopA50 TRP 71 HD1 0.02 0.04 -0.16 -0.04 7.22 7.08 2jopA50 TRP 71 HE1 0.02 -0.00 -0.03 -0.04 10.20 10.15 2jopA50 TRP 71 HE3 0.01 -0.12 0.08 -0.04 7.59 7.51 2jopA50 TRP 71 HZ2 0.02 0.00 -0.00 -0.04 7.44 7.42 2jopA50 TRP 71 HZ3 -0.00 -0.01 0.09 -0.04 7.13 7.16 2jopA50 TRP 71 HH2 0.01 0.08 0.05 -0.04 7.19 7.29 2jopA50 GLU 72 H 0.30 0.02 0.03 -0.55 8.60 8.42 2jopA50 GLU 72 HA 0.12 0.09 0.49 -0.75 4.29 4.25 2jopA50 GLU 72 HB2 0.09 0.25 -0.21 -0.04 2.09 2.19 2jopA50 GLU 72 HB3 0.09 -0.04 -0.19 -0.04 1.99 1.80 2jopA50 GLU 72 HG2 0.07 -0.01 -0.06 -0.04 2.34 2.29 2jopA50 GLU 72 HG3 0.07 -0.03 -0.21 -0.04 2.34 2.14 2jopA50 ASP 73 H 0.12 0.12 0.01 -0.55 8.40 8.10 2jopA50 ASP 73 HA 0.08 0.11 0.56 -0.75 4.63 4.63 2jopA50 ASP 73 HB2 0.06 0.22 0.04 -0.04 2.71 2.99 2jopA50 ASP 73 HB3 0.07 -0.00 -0.01 -0.04 2.70 2.72 2jopA50 PRO 74 HA -0.01 0.20 0.77 -0.51 4.44 4.89 2jopA50 PRO 74 HB2 0.12 0.18 0.24 -0.04 2.28 2.78 2jopA50 PRO 74 HB3 0.15 -0.12 0.23 -0.04 2.02 2.24 2jopA50 PRO 74 HG2 0.14 0.08 -0.07 -0.04 2.03 2.13 2jopA50 PRO 74 HG3 0.44 0.06 0.08 -0.04 2.03 2.57 2jopA50 PRO 74 HD2 0.09 0.12 0.14 -0.04 3.68 3.98 2jopA50 PRO 74 HD3 0.23 0.04 0.10 -0.04 3.65 3.98 2jopA50 SER 75 H -0.04 -0.00 -0.41 -0.55 8.46 7.45 2jopA50 SER 75 HA -0.11 0.23 0.59 -0.75 4.49 4.45 2jopA50 SER 75 HB2 -0.10 -0.03 0.16 -0.04 3.95 3.93 2jopA50 SER 75 HB3 -0.05 0.07 0.06 -0.04 3.93 3.97 2jopA50 GLN 76 H -0.19 0.17 0.06 -0.55 8.47 7.97 2jopA50 GLN 76 HA -0.27 0.04 0.36 -0.75 4.36 3.75 2jopA50 GLN 76 HB2 -1.11 0.31 0.03 -0.04 2.15 1.34 2jopA50 GLN 76 HB3 -1.10 -0.06 -0.06 -0.04 2.02 0.76 2jopA50 GLN 76 HG2 -0.13 -0.10 -0.37 -0.04 2.40 1.76 2jopA50 GLN 76 HG3 0.15 0.06 -0.15 -0.04 2.39 2.41 2jopA50 GLN 76 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 2jopA50 GLN 76 HE22 -0.04 0.04 -0.02 -0.04 7.69 7.62 2jopA50 ALA 77 H -0.74 0.77 0.13 -0.55 8.40 8.02 2jopA50 ALA 77 HA -0.30 0.59 0.58 -0.75 4.34 4.47 2jopA50 ALA 77 HB3 -0.40 -0.01 0.13 -0.04 1.41 1.08 2jopA50 SER 78 H -0.18 0.20 -0.70 -0.55 8.46 7.24 2jopA50 SER 78 HA -0.08 0.08 0.29 -0.75 4.49 4.03 2jopA50 SER 78 HB2 -0.08 -0.04 0.03 -0.04 3.95 3.81 2jopA50 SER 78 HB3 -0.06 0.02 0.04 -0.04 3.93 3.90 2jopA50 LYS 79 H -0.04 0.16 -0.19 -0.55 8.42 7.79 2jopA50 LYS 79 HA -0.00 0.09 0.22 -0.75 4.32 3.88 2jopA50 LYS 79 HB2 0.01 -0.02 0.01 -0.04 1.87 1.83 2jopA50 LYS 79 HB3 0.02 0.07 -0.16 -0.04 1.79 1.68 2jopA50 LYS 79 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.34 2jopA50 LYS 79 HG3 0.02 0.08 -0.08 -0.04 1.46 1.44 2jopA50 LYS 79 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 2jopA50 LYS 79 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 2jopA50 LYS 79 HE2 -0.00 -0.08 -0.05 -0.04 2.99 2.82 2jopA50 LYS 79 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2jopA50 VAL 80 H -0.00 0.18 -0.42 -0.55 8.24 7.44 2jopA50 VAL 80 HA 0.06 0.17 0.44 -0.75 4.13 4.05 2jopA50 VAL 80 HB 0.14 0.05 -0.00 -0.04 2.12 2.27 2jopA50 VAL 80 HG13 0.12 0.02 -0.05 -0.04 0.97 1.02 2jopA50 VAL 80 HG23 0.08 0.09 -0.04 -0.04 0.95 1.04 2jopA50 CYS 81 H 0.00 0.40 -0.10 -0.55 8.50 8.26 2jopA50 CYS 81 HA 0.03 0.13 0.54 -0.75 4.58 4.52 2jopA50 CYS 81 HB2 -0.01 0.15 -0.33 -0.04 2.97 2.73 2jopA50 CYS 81 HB3 0.00 0.03 -0.15 -0.04 2.97 2.81 2jopA50 GLN 82 H 0.00 0.46 -0.20 -0.55 8.47 8.18 2jopA50 GLN 82 HA 0.01 -0.08 0.61 -0.75 4.36 4.14 2jopA50 GLN 82 HB2 -0.00 0.17 0.11 -0.04 2.15 2.38 2jopA50 GLN 82 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2jopA50 GLN 82 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 2jopA50 GLN 82 HG3 0.00 -0.04 0.05 -0.04 2.39 2.36 2jopA50 GLN 82 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 2jopA50 GLN 82 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.57 2jopA50 ARG 83 H 0.02 0.29 -0.44 -0.55 8.46 7.78 2jopA50 ARG 83 HA 0.02 0.01 0.51 -0.75 4.34 4.13 2jopA50 ARG 83 HB2 0.04 0.20 0.26 -0.04 1.90 2.36 2jopA50 ARG 83 HB3 0.05 0.21 0.18 -0.04 1.80 2.20 2jopA50 ARG 83 HG2 0.05 0.00 0.07 -0.04 1.67 1.75 2jopA50 ARG 83 HG3 0.04 -0.05 0.09 -0.04 1.67 1.71 2jopA50 ARG 83 HD2 0.02 -0.05 0.10 -0.04 3.22 3.24 2jopA50 ARG 83 HD3 0.03 0.01 0.06 -0.04 3.22 3.28 2jopA50 LEU 84 H 0.03 0.17 -0.55 -0.55 8.37 7.47 2jopA50 LEU 84 HA 0.02 0.13 0.72 -0.75 4.35 4.48 2jopA50 LEU 84 HB2 0.03 0.00 0.14 -0.04 1.64 1.77 2jopA50 LEU 84 HB3 0.02 -0.06 0.17 -0.04 1.64 1.73 2jopA50 LEU 84 HG 0.06 0.31 0.11 -0.04 1.64 2.07 2jopA50 LEU 84 HD13 0.06 -0.03 0.11 -0.04 0.93 1.03 2jopA50 LEU 84 HD23 0.05 0.01 0.03 -0.04 0.89 0.94 2jopA50 ASN 85 H 0.01 0.31 -0.76 -0.55 8.53 7.55 2jopA50 ASN 85 HA 0.01 0.03 0.34 -0.75 4.76 4.39 2jopA50 ASN 85 HB2 0.01 -0.07 0.19 -0.04 2.88 2.96 2jopA50 ASN 85 HB3 0.01 0.03 0.00 -0.04 2.79 2.79 2jopA50 ASN 85 HD21 0.01 0.01 -0.30 -0.04 7.03 6.71 2jopA50 ASN 85 HD22 0.01 -0.05 -0.12 -0.04 7.74 7.53 2jopA50 CYS 86 H 0.01 0.66 -0.28 -0.55 8.50 8.34 2jopA50 CYS 86 HA 0.01 0.13 0.73 -0.75 4.58 4.70 2jopA50 CYS 86 HB2 0.01 -0.02 -0.03 -0.04 2.97 2.89 2jopA50 CYS 86 HB3 0.01 0.04 0.11 -0.04 2.97 3.09 2jopA50 GLY 87 H 0.01 0.07 -0.28 -0.55 8.43 7.68 2jopA50 GLY 87 HA2 0.00 -0.02 0.18 -0.51 4.01 3.67 2jopA50 GLY 87 HA3 0.01 0.11 0.66 -0.51 4.01 4.28 2jopA50 ASP 88 H 0.00 0.13 0.09 -0.55 8.40 8.07 2jopA50 ASP 88 HA -0.02 0.08 0.51 -0.75 4.63 4.45 2jopA50 ASP 88 HB2 0.01 -0.00 0.13 -0.04 2.71 2.80 2jopA50 ASP 88 HB3 -0.00 0.11 0.12 -0.04 2.70 2.88 2jopA50 PRO 89 HA -0.05 0.02 0.29 -0.51 4.44 4.19 2jopA50 PRO 89 HB2 -0.18 0.29 -0.15 -0.04 2.28 2.21 2jopA50 PRO 89 HB3 -0.16 -0.16 -0.83 -0.04 2.02 0.83 2jopA50 PRO 89 HG2 -0.08 0.48 0.18 -0.04 2.03 2.57 2jopA50 PRO 89 HG3 -0.13 -0.27 -0.11 -0.04 2.03 1.48 2jopA50 PRO 89 HD2 -0.03 0.11 0.18 -0.04 3.68 3.90 2jopA50 PRO 89 HD3 -0.06 0.01 0.18 -0.04 3.65 3.75 2jopA50 LEU 90 H -0.04 0.11 0.06 -0.55 8.37 7.95 2jopA50 LEU 90 HA -0.03 0.23 -1.00 -0.75 4.35 2.80 2jopA50 LEU 90 HB2 -0.02 0.07 -0.07 -0.04 1.64 1.58 2jopA50 LEU 90 HB3 -0.03 -0.02 -0.23 -0.04 1.64 1.32 2jopA50 LEU 90 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 2jopA50 LEU 90 HD13 -0.09 -0.04 0.02 -0.04 0.93 0.79 2jopA50 LEU 90 HD23 0.11 0.02 -0.13 -0.04 0.89 0.84 2jopA50 SER 91 H -0.02 0.61 0.27 -0.55 8.46 8.77 2jopA50 SER 91 HA -0.04 0.04 0.77 -0.75 4.49 4.50 2jopA50 SER 91 HB2 -0.36 -0.05 0.06 -0.04 3.95 3.56 2jopA50 SER 91 HB3 0.15 0.07 0.23 -0.04 3.93 4.33 2jopA50 LEU 92 H -0.28 0.01 0.20 -0.55 8.37 7.74 2jopA50 LEU 92 HA -0.10 0.47 0.72 -0.75 4.35 4.68 2jopA50 LEU 92 HB2 -0.12 -0.16 0.12 -0.04 1.64 1.44 2jopA50 LEU 92 HB3 -0.08 0.01 -0.05 -0.04 1.64 1.48 2jopA50 LEU 92 HG 0.01 0.04 -0.05 -0.04 1.64 1.59 2jopA50 LEU 92 HD13 0.09 0.03 0.03 -0.04 0.93 1.04 2jopA50 LEU 92 HD23 0.10 0.07 -0.11 -0.04 0.89 0.91 2jopA50 GLY 93 H -0.07 0.57 0.01 -0.55 8.43 8.39 2jopA50 GLY 93 HA2 -0.15 0.02 0.29 -0.51 4.01 3.66 2jopA50 GLY 93 HA3 -0.18 0.10 0.33 -0.51 4.01 3.75 2jopA50 PRO 94 HA 0.09 0.09 0.48 -0.51 4.44 4.59 2jopA50 PRO 94 HB2 0.04 0.09 -0.01 -0.04 2.28 2.36 2jopA50 PRO 94 HB3 0.05 0.01 -0.04 -0.04 2.02 2.00 2jopA50 PRO 94 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 2jopA50 PRO 94 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 2jopA50 PRO 94 HD2 -0.05 0.11 0.13 -0.04 3.68 3.83 2jopA50 PRO 94 HD3 -0.02 0.07 0.02 -0.04 3.65 3.68 2jopA50 PHE 95 H 0.21 0.55 0.42 -0.55 8.34 8.96 2jopA50 PHE 95 HA 0.00 0.18 0.61 -0.75 4.62 4.66 2jopA50 PHE 95 HB2 0.02 0.02 0.14 -0.04 3.15 3.29 2jopA50 PHE 95 HB3 0.04 -0.12 0.29 -0.04 3.06 3.24 2jopA50 PHE 95 HD2 0.02 0.03 -0.02 -0.04 7.28 7.27 2jopA50 PHE 95 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.28 2jopA50 PHE 95 HZ 0.01 0.06 -0.07 -0.04 7.32 7.29 2jopA50 LEU 96 H 0.25 0.19 0.24 -0.55 8.37 8.50 2jopA50 LEU 96 HA -0.11 0.11 0.54 -0.75 4.35 4.13 2jopA50 LEU 96 HB2 -0.54 0.24 -0.22 -0.04 1.64 1.07 2jopA50 LEU 96 HB3 -0.37 -0.09 -0.17 -0.04 1.64 0.98 2jopA50 LEU 96 HG -0.13 0.01 -0.32 -0.04 1.64 1.16 2jopA50 LEU 96 HD13 -0.14 -0.01 0.07 -0.04 0.93 0.81 2jopA50 LEU 96 HD23 -0.16 0.00 -0.09 -0.04 0.89 0.60 2jopA50 LYS 97 H -0.13 0.22 0.08 -0.55 8.42 8.04 2jopA50 LYS 97 HA -0.52 0.05 0.95 -0.75 4.32 4.04 2jopA50 LYS 97 HB2 -0.60 0.15 0.09 -0.04 1.87 1.46 2jopA50 LYS 97 HB3 -0.27 -0.09 0.07 -0.04 1.79 1.46 2jopA50 LYS 97 HG2 -0.12 -0.03 0.11 -0.04 1.46 1.38 2jopA50 LYS 97 HG3 -0.17 0.05 0.22 -0.04 1.46 1.52 2jopA50 LYS 97 HD2 -0.08 -0.06 -0.01 -0.04 1.69 1.49 2jopA50 LYS 97 HD3 -0.08 -0.00 0.02 -0.04 1.68 1.58 2jopA50 LYS 97 HE2 -0.13 0.01 0.03 -0.04 2.99 2.86 2jopA50 LYS 97 HE3 -0.19 0.12 0.02 -0.04 2.99 2.91 2jopA50 THR 98 H -0.19 0.17 0.12 -0.55 8.28 7.83 2jopA50 THR 98 HA -0.09 0.24 0.84 -0.75 4.39 4.63 2jopA50 THR 98 HB 0.08 -0.05 -0.00 -0.04 4.32 4.31 2jopA50 THR 98 HG23 0.04 0.01 0.01 -0.04 1.22 1.23 2jopA50 TYR 99 H -0.49 -0.11 0.04 -0.55 8.29 7.18 2jopA50 TYR 99 HA 0.03 0.11 0.37 -0.75 4.56 4.31 2jopA50 TYR 99 HB2 0.02 -0.06 0.01 -0.04 3.06 2.99 2jopA50 TYR 99 HB3 0.04 0.07 0.00 -0.04 2.98 3.05 2jopA50 TYR 99 HD2 0.03 0.07 -0.17 -0.04 7.15 7.04 2jopA50 TYR 99 HE2 0.02 0.19 -0.05 -0.04 6.85 6.97 2jopA50 THR 100 H 0.19 0.09 0.13 -0.55 8.28 8.14 2jopA50 THR 100 HA 0.11 0.27 0.69 -0.75 4.39 4.70 2jopA50 THR 100 HB 0.03 0.16 -0.12 -0.04 4.32 4.36 2jopA50 THR 100 HG23 0.05 -0.07 0.04 -0.04 1.22 1.20 2jopA50 PRO 101 HA 0.01 0.06 0.50 -0.51 4.44 4.49 2jopA50 PRO 101 HB2 0.01 -0.05 0.19 -0.04 2.28 2.39 2jopA50 PRO 101 HB3 0.01 0.44 0.06 -0.04 2.02 2.49 2jopA50 PRO 101 HG2 0.04 -0.04 -0.03 -0.04 2.03 1.96 2jopA50 PRO 101 HG3 0.08 0.25 -0.06 -0.04 2.03 2.25 2jopA50 PRO 101 HD2 0.05 0.10 0.17 -0.04 3.68 3.96 2jopA50 PRO 101 HD3 0.16 0.18 0.07 -0.04 3.65 4.02 2jopA50 GLN 102 H -0.02 0.19 0.36 -0.55 8.47 8.46 2jopA50 GLN 102 HA -0.09 0.04 0.41 -0.75 4.36 3.98 2jopA50 GLN 102 HB2 -0.02 0.26 0.16 -0.04 2.15 2.50 2jopA50 GLN 102 HB3 -0.01 -0.12 -0.16 -0.04 2.02 1.70 2jopA50 GLN 102 HG2 -0.03 0.00 -0.26 -0.04 2.40 2.07 2jopA50 GLN 102 HG3 -0.04 -0.00 0.04 -0.04 2.39 2.35 2jopA50 GLN 102 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.86 2jopA50 GLN 102 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 2jopA50 SER 103 H 0.01 0.26 0.25 -0.55 8.46 8.43 2jopA50 SER 103 HA 0.01 0.21 0.94 -0.75 4.49 4.90 2jopA50 SER 103 HB2 0.05 0.00 0.10 -0.04 3.95 4.07 2jopA50 SER 103 HB3 0.02 0.02 0.05 -0.04 3.93 3.98 2jopA50 SER 104 H 0.03 0.35 0.37 -0.55 8.46 8.67 2jopA50 SER 104 HA 0.05 0.21 0.85 -0.75 4.49 4.85 2jopA50 SER 104 HB2 0.12 -0.15 0.17 -0.04 3.95 4.05 2jopA50 SER 104 HB3 0.06 -0.01 -0.09 -0.04 3.93 3.85 2jopA50 ILE 105 H -0.07 0.68 0.31 -0.55 8.25 8.62 2jopA50 ILE 105 HA -0.10 -0.05 0.98 -0.75 4.18 4.26 2jopA50 ILE 105 HB -0.27 0.21 0.00 -0.04 1.89 1.79 2jopA50 ILE 105 HG12 -0.45 0.02 -0.15 -0.04 1.49 0.87 2jopA50 ILE 105 HG13 -0.08 0.08 -0.09 -0.04 1.21 1.08 2jopA50 ILE 105 HG23 -0.04 -0.01 -0.32 -0.04 0.93 0.52 2jopA50 ILE 105 HD13 -0.23 -0.05 -0.34 -0.04 0.88 0.22 2jopA50 ILE 106 H -0.23 0.60 -0.02 -0.55 8.25 8.04 2jopA50 ILE 106 HA -0.46 -0.06 0.81 -0.75 4.18 3.71 2jopA50 ILE 106 HB -0.24 0.05 0.04 -0.04 1.89 1.70 2jopA50 ILE 106 HG12 -0.34 -0.07 -0.04 -0.04 1.49 1.01 2jopA50 ILE 106 HG13 -0.25 -0.06 -0.41 -0.04 1.21 0.45 2jopA50 ILE 106 HG23 -0.66 0.03 -0.07 -0.04 0.93 0.19 2jopA50 ILE 106 HD13 -0.14 0.01 -0.07 -0.04 0.88 0.63 2jopA50 CYS 107 H -0.95 0.05 0.09 -0.55 8.50 7.14 2jopA50 CYS 107 HA -0.68 -0.07 0.72 -0.75 4.58 3.80 2jopA50 CYS 107 HB2 -3.33 -0.08 0.02 -0.04 2.97 -0.47 2jopA50 CYS 107 HB3 -1.22 0.47 0.37 -0.04 2.97 2.55 2jopA50 TYR 108 H -0.51 0.37 0.15 -0.55 8.29 7.75 2jopA50 TYR 108 HA -0.31 0.10 0.82 -0.75 4.56 4.42 2jopA50 TYR 108 HB2 -0.21 -0.01 -0.09 -0.04 3.06 2.71 2jopA50 TYR 108 HB3 -0.13 0.01 0.07 -0.04 2.98 2.88 2jopA50 TYR 108 HD2 -0.16 0.06 -0.05 -0.04 7.15 6.96 2jopA50 TYR 108 HE2 -0.11 -0.00 -0.06 -0.04 6.85 6.64 2jopA50 GLY 109 H 0.14 0.33 0.22 -0.55 8.43 8.57 2jopA50 GLY 109 HA2 0.07 0.03 0.32 -0.51 4.01 3.92 2jopA50 GLY 109 HA3 0.10 0.21 0.91 -0.51 4.01 4.72 2jopA50 GLN 110 H 0.11 0.15 0.13 -0.55 8.47 8.31 2jopA50 GLN 110 HA 0.09 0.14 0.74 -0.75 4.36 4.58 2jopA50 GLN 110 HB2 0.06 -0.00 0.08 -0.04 2.15 2.24 2jopA50 GLN 110 HB3 0.06 -0.02 0.07 -0.04 2.02 2.09 2jopA50 GLN 110 HG2 0.06 0.15 -0.09 -0.04 2.40 2.48 2jopA50 GLN 110 HG3 0.05 -0.00 0.05 -0.04 2.39 2.45 2jopA50 GLN 110 HE21 0.04 -0.00 0.00 -0.04 6.97 6.97 2jopA50 GLN 110 HE22 0.03 0.00 -0.01 -0.04 7.69 7.68 2jopA50 LEU 111 H 0.08 0.19 0.08 -0.55 8.37 8.18 2jopA50 LEU 111 HA -0.17 -0.04 0.29 -0.75 4.35 3.69 2jopA50 LEU 111 HB2 0.08 0.04 0.05 -0.04 1.64 1.77 2jopA50 LEU 111 HB3 0.08 0.04 0.08 -0.04 1.64 1.80 2jopA50 LEU 111 HG 0.17 -0.01 -0.27 -0.04 1.64 1.49 2jopA50 LEU 111 HD13 -0.19 -0.03 -0.03 -0.04 0.93 0.64 2jopA50 LEU 111 HD23 0.25 0.03 -0.07 -0.04 0.89 1.06 2jopA50 GLY 112 H -0.60 0.12 0.10 -0.55 8.43 7.50 2jopA50 GLY 112 HA2 0.06 -0.14 0.36 -0.51 4.01 3.78 2jopA50 GLY 112 HA3 0.27 0.24 0.77 -0.51 4.01 4.79 2jopA50 SER 113 H -0.18 0.40 -0.15 -0.55 8.46 7.99 2jopA50 SER 113 HA 0.00 0.23 1.05 -0.75 4.49 5.02 2jopA50 SER 113 HB2 0.09 0.06 0.25 -0.04 3.95 4.31 2jopA50 SER 113 HB3 0.06 -0.05 0.11 -0.04 3.93 4.01 2jopA50 PHE 114 H 0.16 0.84 0.18 -0.55 8.34 8.97 2jopA50 PHE 114 HA 0.46 0.12 0.45 -0.75 4.62 4.90 2jopA50 PHE 114 HB2 -0.22 0.07 -0.10 -0.04 3.15 2.86 2jopA50 PHE 114 HB3 0.13 0.01 0.05 -0.04 3.06 3.22 2jopA50 PHE 114 HD2 -0.28 0.07 -0.23 -0.04 7.28 6.79 2jopA50 PHE 114 HE2 -0.88 -0.03 -0.08 -0.04 7.38 6.35 2jopA50 PHE 114 HZ -1.59 0.04 -0.07 -0.04 7.32 5.66 2jopA50 SER 115 H 0.17 0.15 -0.89 -0.55 8.46 7.34 2jopA50 SER 115 HA 0.10 0.10 0.43 -0.75 4.49 4.36 2jopA50 SER 115 HB2 0.05 0.03 0.06 -0.04 3.95 4.04 2jopA50 SER 115 HB3 0.05 -0.04 0.03 -0.04 3.93 3.93 2jopA50 ASN 116 H 0.16 0.20 -0.19 -0.55 8.53 8.14 2jopA50 ASN 116 HA -0.00 0.15 0.89 -0.75 4.76 5.04 2jopA50 ASN 116 HB2 0.01 0.02 -0.11 -0.04 2.88 2.76 2jopA50 ASN 116 HB3 0.02 0.04 0.11 -0.04 2.79 2.92 2jopA50 ASN 116 HD21 -0.07 0.36 -0.07 -0.04 7.03 7.21 2jopA50 ASN 116 HD22 -0.06 -0.05 -0.15 -0.04 7.74 7.44 2jopA50 CYS 117 H -0.11 0.24 0.15 -0.55 8.50 8.24 2jopA50 CYS 117 HA -0.46 -0.06 0.84 -0.75 4.58 4.14 2jopA50 CYS 117 HB2 -0.27 0.05 -0.07 -0.04 2.97 2.64 2jopA50 CYS 117 HB3 -0.42 -0.04 -0.00 -0.04 2.97 2.46 2jopA50 SER 118 H -0.36 0.21 -0.07 -0.55 8.46 7.69 2jopA50 SER 118 HA -0.26 0.13 0.58 -0.75 4.49 4.18 2jopA50 SER 118 HB2 -0.02 0.21 0.06 -0.04 3.95 4.16 2jopA50 SER 118 HB3 -0.07 -0.02 0.14 -0.04 3.93 3.94 2jopA50 HIS 119 H -0.22 0.15 0.12 -0.55 8.41 7.92 2jopA50 HIS 119 HA -0.12 0.12 0.57 -0.75 4.63 4.44 2jopA50 HIS 119 HB2 -0.05 -0.02 0.03 -0.04 3.26 3.18 2jopA50 HIS 119 HB3 -0.05 0.10 -0.07 -0.04 3.20 3.14 2jopA50 HIS 119 HD2 -0.09 0.02 -0.14 -0.04 6.97 6.71 2jopA50 HIS 119 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.67 2jopA50 SER 120 H -0.00 0.45 0.22 -0.55 8.46 8.58 2jopA50 SER 120 HA -0.07 0.00 0.49 -0.75 4.49 4.15 2jopA50 SER 120 HB2 -0.15 -0.09 -0.37 -0.04 3.95 3.30 2jopA50 SER 120 HB3 -0.04 0.01 -0.00 -0.04 3.93 3.85 2jopA50 ARG 121 H -0.00 0.26 0.22 -0.55 8.46 8.38 2jopA50 ARG 121 HA 0.00 0.16 0.60 -0.75 4.34 4.34 2jopA50 ARG 121 HB2 0.00 -0.04 0.09 -0.04 1.90 1.91 2jopA50 ARG 121 HB3 -0.00 0.00 0.02 -0.04 1.80 1.78 2jopA50 ARG 121 HG2 0.02 0.09 -0.04 -0.04 1.67 1.70 2jopA50 ARG 121 HG3 0.00 -0.01 0.01 -0.04 1.67 1.62 2jopA50 ARG 121 HD2 0.02 0.05 -0.14 -0.04 3.22 3.10 2jopA50 ARG 121 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 2jopA50 ASN 122 H -0.01 -0.03 -0.09 -0.55 8.53 7.85 2jopA50 ASN 122 HA -0.00 0.11 0.53 -0.75 4.76 4.64 2jopA50 ASN 122 HB2 -0.03 -0.07 -0.13 -0.04 2.88 2.61 2jopA50 ASN 122 HB3 -0.02 0.11 -0.05 -0.04 2.79 2.78 2jopA50 ASN 122 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.92 2jopA50 ASN 122 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 2jopA50 ASP 123 H 0.01 0.15 0.15 -0.55 8.40 8.16 2jopA50 ASP 123 HA 0.07 0.16 0.50 -0.75 4.63 4.61 2jopA50 ASP 123 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 2jopA50 ASP 123 HB3 0.02 -0.05 0.10 -0.04 2.70 2.73 2jopA50 MET 124 H 0.03 0.13 -0.07 -0.55 8.47 8.01 2jopA50 MET 124 HA 0.34 0.16 0.59 -0.75 4.52 4.86 2jopA50 MET 124 HB2 0.05 -0.09 -0.01 -0.04 2.15 2.05 2jopA50 MET 124 HB3 0.02 0.16 -0.13 -0.04 2.03 2.04 2jopA50 MET 124 HG2 -0.01 -0.03 -0.01 -0.04 2.63 2.54 2jopA50 MET 124 HG3 -0.07 -0.03 -0.04 -0.04 2.56 2.38 2jopA50 MET 124 HE3 0.03 0.00 -0.06 -0.04 2.10 2.03 2jopA50 CYS 125 H 0.25 0.21 0.05 -0.55 8.50 8.46 2jopA50 CYS 125 HA -0.12 0.28 0.85 -0.75 4.58 4.83 2jopA50 CYS 125 HB2 -0.06 0.10 0.15 -0.04 2.97 3.12 2jopA50 CYS 125 HB3 -0.14 0.00 0.01 -0.04 2.97 2.81 2jopA50 HIS 126 H -0.04 0.09 -0.44 -0.55 8.41 7.47 2jopA50 HIS 126 HA 0.06 0.07 0.25 -0.75 4.63 4.26 2jopA50 HIS 126 HB2 0.05 0.16 0.41 -0.04 3.26 3.84 2jopA50 HIS 126 HB3 0.05 0.01 0.04 -0.04 3.20 3.25 2jopA50 HIS 126 HD2 0.03 0.00 -0.03 -0.04 6.97 6.93 2jopA50 HIS 126 HE1 0.03 0.00 -0.03 -0.04 7.75 7.70 2jopA50 SER 127 H 0.17 0.11 -0.90 -0.55 8.46 7.29 2jopA50 SER 127 HA 0.22 0.34 0.33 -0.75 4.49 4.63 2jopA50 SER 127 HB2 0.16 0.02 0.06 -0.04 3.95 4.14 2jopA50 SER 127 HB3 0.29 0.12 0.04 -0.04 3.93 4.33 2jopA50 LEU 128 H 0.14 0.11 -0.13 -0.55 8.37 7.95 2jopA50 LEU 128 HA 0.08 0.00 0.42 -0.75 4.35 4.10 2jopA50 LEU 128 HB2 0.07 -0.01 -0.00 -0.04 1.64 1.66 2jopA50 LEU 128 HB3 0.09 -0.03 0.02 -0.04 1.64 1.69 2jopA50 LEU 128 HG 0.04 0.09 -0.27 -0.04 1.64 1.46 2jopA50 LEU 128 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.71 2jopA50 LEU 128 HD23 0.06 0.01 -0.17 -0.04 0.89 0.74 2jopA50 GLY 129 H 0.10 0.19 -0.30 -0.55 8.43 7.87 2jopA50 GLY 129 HA2 0.11 -0.02 0.12 -0.51 4.01 3.71 2jopA50 GLY 129 HA3 0.16 0.05 0.37 -0.51 4.01 4.07 2jopA50 LEU 130 H -0.18 0.22 0.19 -0.55 8.37 8.06 2jopA50 LEU 130 HA -0.05 0.50 0.84 -0.75 4.35 4.88 2jopA50 LEU 130 HB2 0.03 -0.06 0.06 -0.04 1.64 1.63 2jopA50 LEU 130 HB3 0.02 -0.07 -0.07 -0.04 1.64 1.47 2jopA50 LEU 130 HG 0.11 0.09 -0.48 -0.04 1.64 1.32 2jopA50 LEU 130 HD13 0.34 -0.05 -0.03 -0.04 0.93 1.15 2jopA50 LEU 130 HD23 0.04 0.02 -0.21 -0.04 0.89 0.70 2jopA50 THR 131 H -0.07 0.30 0.01 -0.55 8.28 7.97 2jopA50 THR 131 HA -0.11 0.02 0.72 -0.75 4.39 4.27 2jopA50 THR 131 HB -0.05 0.03 -0.02 -0.04 4.32 4.23 2jopA50 THR 131 HG23 0.00 0.03 -0.10 -0.04 1.22 1.11 2jopA50 CYS 132 H -0.03 0.19 -0.04 -0.55 8.50 8.07 2jopA50 CYS 132 HA -0.02 -0.26 0.13 -0.75 4.58 3.68 2jopA50 CYS 132 HB2 -0.00 0.03 0.25 -0.04 2.97 3.21 2jopA50 CYS 132 HB3 0.00 0.13 -0.07 -0.04 2.97 2.99 2jopA50 LEU 133 H -0.00 0.15 -1.13 -0.55 8.37 6.84 2jopA50 LEU 133 HA 0.03 0.01 0.23 -0.75 4.35 3.87 2jopA50 LEU 133 HB2 0.01 -0.18 -0.04 -0.04 1.64 1.39 2jopA50 LEU 133 HB3 0.02 0.39 0.25 -0.04 1.64 2.26 2jopA50 LEU 133 HG 0.04 0.02 -0.14 -0.04 1.64 1.51 2jopA50 LEU 133 HD13 0.03 -0.04 0.01 -0.04 0.93 0.89 2jopA50 LEU 133 HD23 0.02 -0.05 0.07 -0.04 0.89 0.89 2jopA50 GLU 134 H 0.03 0.72 0.10 -0.55 8.60 8.89 2jopA50 GLU 134 HA 0.07 0.10 0.30 -0.75 4.29 4.01 2jopA50 GLU 134 HB2 0.08 -0.03 0.03 -0.04 2.09 2.13 2jopA50 GLU 134 HB3 0.10 0.13 -0.17 -0.04 1.99 2.01 2jopA50 GLU 134 HG2 0.04 -0.03 -0.12 -0.04 2.34 2.19 2jopA50 GLU 134 HG3 0.04 0.01 -0.00 -0.04 2.34 2.35