============================================================================= 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 -97.814 -8.199 -33.628 -99.200 -91.000 TRP6 4 1.020 -95.818 -8.418 -34.863 -99.200 -91.000 TYR 5 0.840 -103.966 -8.412 -32.173 -99.200 -91.000 PHE 9 1.000 -97.388 -5.126 -26.831 -99.200 -91.000 TYR 27 0.840 -93.784 -1.661 -20.564 -99.200 -91.000 TRP 32 1.040 -89.859 -0.050 -22.933 -99.200 -91.000 TRP6 32 1.020 -90.934 0.109 -25.026 -99.200 -91.000 HIS 33 0.900 -88.527 -9.254 -22.492 -99.200 -91.000 TRP 40 1.040 -93.506 -13.922 -30.474 -99.200 -91.000 TRP6 40 1.020 -92.257 -11.936 -30.250 -99.200 -91.000 TRP 47 1.040 -88.394 -15.833 -48.548 -99.200 -91.000 TRP6 47 1.020 -88.586 -16.447 -50.813 -99.200 -91.000 PHE 71 1.000 -80.357 -2.603 -38.818 -99.200 -91.000 TYR 75 0.840 -78.572 -11.150 -30.541 -99.200 -91.000 TYR 84 0.840 -88.028 -19.615 -29.050 -99.200 -91.000 PHE 90 1.000 -95.083 -9.266 -29.807 -99.200 -91.000 HIS 95 0.900 -82.292 -14.035 -20.573 -99.200 -91.000 HIS 102 0.900 -76.710 -15.456 -38.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jopA2 ARG 25 H -0.02 0.11 0.02 -0.55 8.46 8.02 2jopA2 ARG 25 HA -0.03 -0.01 0.20 -0.75 4.34 3.75 2jopA2 ARG 25 HB2 -0.01 0.01 0.04 -0.04 1.90 1.89 2jopA2 ARG 25 HB3 -0.02 -0.09 0.06 -0.04 1.80 1.71 2jopA2 ARG 25 HG2 -0.01 -0.00 -0.03 -0.04 1.67 1.58 2jopA2 ARG 25 HG3 -0.02 0.03 -0.30 -0.04 1.67 1.34 2jopA2 ARG 25 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.17 2jopA2 ARG 25 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 2jopA2 LEU 26 H -0.07 0.14 0.01 -0.55 8.37 7.89 2jopA2 LEU 26 HA -0.20 0.19 1.00 -0.75 4.35 4.58 2jopA2 LEU 26 HB2 -0.01 0.02 0.02 -0.04 1.64 1.63 2jopA2 LEU 26 HB3 -0.01 0.05 0.05 -0.04 1.64 1.69 2jopA2 LEU 26 HG -0.01 -0.12 -0.23 -0.04 1.64 1.25 2jopA2 LEU 26 HD13 0.03 -0.00 0.09 -0.04 0.93 1.01 2jopA2 LEU 26 HD23 0.07 0.07 -0.01 -0.04 0.89 0.98 2jopA2 SER 27 H -0.59 0.26 0.18 -0.55 8.46 7.76 2jopA2 SER 27 HA -0.63 0.51 1.13 -0.75 4.49 4.75 2jopA2 SER 27 HB2 -1.18 -0.03 0.09 -0.04 3.95 2.79 2jopA2 SER 27 HB3 -0.49 0.05 -0.12 -0.04 3.93 3.33 2jopA2 TRP 28 H -0.60 0.26 0.16 -0.55 7.97 7.25 2jopA2 TRP 28 HA -0.77 0.21 0.43 -0.75 4.62 3.73 2jopA2 TRP 28 HB2 -0.36 0.04 0.12 -0.04 3.23 2.99 2jopA2 TRP 28 HB3 -1.55 0.01 0.01 -0.04 3.23 1.66 2jopA2 TRP 28 HD1 -0.20 -0.07 -0.06 -0.04 7.22 6.85 2jopA2 TRP 28 HE1 0.02 0.08 -0.11 -0.04 10.20 10.15 2jopA2 TRP 28 HE3 0.02 0.05 -0.09 -0.04 7.59 7.53 2jopA2 TRP 28 HZ2 0.01 -0.15 -0.09 -0.04 7.44 7.17 2jopA2 TRP 28 HZ3 0.12 0.07 -0.10 -0.04 7.13 7.18 2jopA2 TRP 28 HH2 0.06 0.07 -0.02 -0.04 7.19 7.26 2jopA2 TYR 29 H -0.58 0.01 -0.77 -0.55 8.29 6.40 2jopA2 TYR 29 HA -0.12 0.23 0.84 -0.75 4.56 4.75 2jopA2 TYR 29 HB2 -0.06 0.01 0.14 -0.04 3.06 3.11 2jopA2 TYR 29 HB3 -0.10 0.03 0.02 -0.04 2.98 2.89 2jopA2 TYR 29 HD2 0.08 0.02 -0.12 -0.04 7.15 7.10 2jopA2 TYR 29 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 2jopA2 ASP 30 H -0.26 0.28 -0.04 -0.55 8.40 7.84 2jopA2 ASP 30 HA 0.01 0.16 0.75 -0.75 4.63 4.80 2jopA2 ASP 30 HB2 -0.06 0.14 0.23 -0.04 2.71 2.97 2jopA2 ASP 30 HB3 0.03 -0.11 0.03 -0.04 2.70 2.61 2jopA2 PRO 31 HA 0.04 0.17 0.36 -0.51 4.44 4.50 2jopA2 PRO 31 HB2 0.03 0.05 -0.01 -0.04 2.28 2.30 2jopA2 PRO 31 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2jopA2 PRO 31 HG2 0.03 -0.00 0.09 -0.04 2.03 2.10 2jopA2 PRO 31 HG3 0.03 0.06 0.09 -0.04 2.03 2.17 2jopA2 PRO 31 HD2 0.03 0.03 0.26 -0.04 3.68 3.96 2jopA2 PRO 31 HD3 0.05 0.25 0.26 -0.04 3.65 4.17 2jopA2 ASP 32 H 0.05 0.07 -0.20 -0.55 8.40 7.77 2jopA2 ASP 32 HA 0.03 0.22 0.65 -0.75 4.63 4.78 2jopA2 ASP 32 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 2jopA2 ASP 32 HB3 0.03 0.01 0.02 -0.04 2.70 2.71 2jopA2 PHE 33 H 0.14 0.22 -0.67 -0.55 8.34 7.49 2jopA2 PHE 33 HA -0.04 0.09 0.78 -0.75 4.62 4.70 2jopA2 PHE 33 HB2 -0.10 -0.12 0.10 -0.04 3.15 2.98 2jopA2 PHE 33 HB3 -0.09 0.15 0.15 -0.04 3.06 3.22 2jopA2 PHE 33 HD2 -0.12 -0.03 -0.11 -0.04 7.28 6.99 2jopA2 PHE 33 HE2 -0.22 -0.07 -0.11 -0.04 7.38 6.94 2jopA2 PHE 33 HZ 0.03 -0.04 -0.25 -0.04 7.32 7.02 2jopA2 GLN 34 H -0.38 0.18 0.13 -0.55 8.47 7.86 2jopA2 GLN 34 HA -0.01 0.11 0.43 -0.75 4.36 4.14 2jopA2 GLN 34 HB2 -0.53 -0.05 0.20 -0.04 2.15 1.73 2jopA2 GLN 34 HB3 0.11 0.01 -0.03 -0.04 2.02 2.07 2jopA2 GLN 34 HG2 -0.01 -0.03 -0.00 -0.04 2.40 2.32 2jopA2 GLN 34 HG3 0.03 0.06 -0.03 -0.04 2.39 2.41 2jopA2 GLN 34 HE21 -0.03 0.06 0.07 -0.04 6.97 7.02 2jopA2 GLN 34 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.56 2jopA2 ALA 35 H 0.10 0.34 0.27 -0.55 8.40 8.57 2jopA2 ALA 35 HA 0.24 0.14 0.83 -0.75 4.34 4.80 2jopA2 ALA 35 HB3 0.25 -0.00 -0.07 -0.04 1.41 1.55 2jopA2 ARG 36 H 0.29 0.43 0.25 -0.55 8.46 8.88 2jopA2 ARG 36 HA 0.12 0.08 0.51 -0.75 4.34 4.30 2jopA2 ARG 36 HB2 0.05 0.01 0.16 -0.04 1.90 2.08 2jopA2 ARG 36 HB3 0.12 0.15 -0.22 -0.04 1.80 1.81 2jopA2 ARG 36 HG2 0.28 -0.03 -0.27 -0.04 1.67 1.61 2jopA2 ARG 36 HG3 0.03 -0.00 -0.44 -0.04 1.67 1.21 2jopA2 ARG 36 HD2 -0.10 0.09 -0.08 -0.04 3.22 3.09 2jopA2 ARG 36 HD3 -0.01 -0.02 -0.14 -0.04 3.22 3.01 2jopA2 LEU 37 H 0.06 0.23 0.16 -0.55 8.37 8.27 2jopA2 LEU 37 HA 0.08 0.28 0.87 -0.75 4.35 4.83 2jopA2 LEU 37 HB2 0.04 0.11 -0.11 -0.04 1.64 1.64 2jopA2 LEU 37 HB3 0.05 -0.08 -0.23 -0.04 1.64 1.34 2jopA2 LEU 37 HG 0.08 -0.10 -0.24 -0.04 1.64 1.34 2jopA2 LEU 37 HD13 0.08 -0.05 -0.41 -0.04 0.93 0.50 2jopA2 LEU 37 HD23 0.12 0.03 -0.42 -0.04 0.89 0.58 2jopA2 THR 38 H 0.00 0.47 0.23 -0.55 8.28 8.44 2jopA2 THR 38 HA -0.06 0.26 0.86 -0.75 4.39 4.70 2jopA2 THR 38 HB -0.10 -0.11 0.10 -0.04 4.32 4.16 2jopA2 THR 38 HG23 -0.20 0.01 -0.24 -0.04 1.22 0.76 2jopA2 ARG 39 H -0.06 0.18 0.15 -0.55 8.46 8.17 2jopA2 ARG 39 HA -0.04 0.01 0.31 -0.75 4.34 3.87 2jopA2 ARG 39 HB2 -0.07 0.22 0.16 -0.04 1.90 2.17 2jopA2 ARG 39 HB3 -0.05 -0.01 0.22 -0.04 1.80 1.93 2jopA2 ARG 39 HG2 -0.04 -0.00 0.02 -0.04 1.67 1.60 2jopA2 ARG 39 HG3 -0.05 -0.07 -0.25 -0.04 1.67 1.26 2jopA2 ARG 39 HD2 -0.04 0.04 -0.06 -0.04 3.22 3.12 2jopA2 ARG 39 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.16 2jopA2 SER 40 H -0.03 0.17 -0.29 -0.55 8.46 7.77 2jopA2 SER 40 HA 0.01 0.06 0.49 -0.75 4.49 4.30 2jopA2 SER 40 HB2 0.06 -0.14 0.10 -0.04 3.95 3.92 2jopA2 SER 40 HB3 0.03 0.07 -0.05 -0.04 3.93 3.94 2jopA2 ASN 41 H 0.02 0.13 0.13 -0.55 8.53 8.26 2jopA2 ASN 41 HA -0.01 0.16 0.67 -0.75 4.76 4.83 2jopA2 ASN 41 HB2 0.00 -0.00 0.09 -0.04 2.88 2.93 2jopA2 ASN 41 HB3 0.01 -0.01 0.07 -0.04 2.79 2.82 2jopA2 ASN 41 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 2jopA2 ASN 41 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 2jopA2 SER 42 H 0.03 -0.01 -0.05 -0.55 8.46 7.89 2jopA2 SER 42 HA 0.02 0.05 0.47 -0.75 4.49 4.27 2jopA2 SER 42 HB2 0.06 0.26 0.21 -0.04 3.95 4.44 2jopA2 SER 42 HB3 0.04 -0.01 0.02 -0.04 3.93 3.95 2jopA2 LYS 43 H 0.02 0.23 0.28 -0.55 8.42 8.39 2jopA2 LYS 43 HA 0.02 0.15 0.52 -0.75 4.32 4.25 2jopA2 LYS 43 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 2jopA2 LYS 43 HB3 0.02 -0.00 0.17 -0.04 1.79 1.94 2jopA2 LYS 43 HG2 0.00 0.01 0.08 -0.04 1.46 1.51 2jopA2 LYS 43 HG3 0.00 0.04 0.17 -0.04 1.46 1.63 2jopA2 LYS 43 HD2 0.01 -0.00 0.08 -0.04 1.69 1.73 2jopA2 LYS 43 HD3 -0.00 -0.04 0.06 -0.04 1.68 1.66 2jopA2 LYS 43 HE2 0.01 0.16 0.07 -0.04 2.99 3.18 2jopA2 LYS 43 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2jopA2 CYS 44 H 0.03 -0.02 -0.36 -0.55 8.50 7.60 2jopA2 CYS 44 HA 0.04 0.14 0.88 -0.75 4.58 4.88 2jopA2 CYS 44 HB2 0.02 0.05 0.06 -0.04 2.97 3.07 2jopA2 CYS 44 HB3 0.02 0.22 0.20 -0.04 2.97 3.37 2jopA2 GLN 45 H 0.06 0.38 -0.45 -0.55 8.47 7.92 2jopA2 GLN 45 HA 0.13 0.07 0.57 -0.75 4.36 4.38 2jopA2 GLN 45 HB2 0.09 -0.12 0.02 -0.04 2.15 2.10 2jopA2 GLN 45 HB3 0.17 -0.01 -0.05 -0.04 2.02 2.09 2jopA2 GLN 45 HG2 0.05 0.02 0.04 -0.04 2.40 2.48 2jopA2 GLN 45 HG3 0.04 0.07 -0.50 -0.04 2.39 1.97 2jopA2 GLN 45 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.90 2jopA2 GLN 45 HE22 -0.02 -0.04 -0.04 -0.04 7.69 7.56 2jopA2 GLY 46 H 0.21 0.41 0.15 -0.55 8.43 8.65 2jopA2 GLY 46 HA2 -0.05 0.00 0.29 -0.51 4.01 3.74 2jopA2 GLY 46 HA3 0.02 0.16 0.49 -0.51 4.01 4.17 2jopA2 GLN 47 H -0.15 0.28 0.20 -0.55 8.47 8.25 2jopA2 GLN 47 HA 0.01 0.11 0.92 -0.75 4.36 4.64 2jopA2 GLN 47 HB2 -0.07 -0.01 0.09 -0.04 2.15 2.13 2jopA2 GLN 47 HB3 0.02 0.12 0.06 -0.04 2.02 2.17 2jopA2 GLN 47 HG2 -0.12 0.11 -0.02 -0.04 2.40 2.33 2jopA2 GLN 47 HG3 -0.41 -0.07 -0.04 -0.04 2.39 1.82 2jopA2 GLN 47 HE21 -0.20 -0.06 -0.07 -0.04 6.97 6.60 2jopA2 GLN 47 HE22 -0.04 0.18 -0.19 -0.04 7.69 7.59 2jopA2 LEU 48 H 0.13 0.15 0.14 -0.55 8.37 8.24 2jopA2 LEU 48 HA 0.19 0.23 0.45 -0.75 4.35 4.47 2jopA2 LEU 48 HB2 0.26 0.03 0.03 -0.04 1.64 1.92 2jopA2 LEU 48 HB3 0.28 -0.13 0.14 -0.04 1.64 1.89 2jopA2 LEU 48 HG 0.40 0.00 -0.32 -0.04 1.64 1.68 2jopA2 LEU 48 HD13 0.32 0.08 -0.08 -0.04 0.93 1.21 2jopA2 LEU 48 HD23 0.54 -0.02 -0.09 -0.04 0.89 1.28 2jopA2 GLU 49 H 0.22 0.86 0.39 -0.55 8.60 9.53 2jopA2 GLU 49 HA 0.30 0.18 0.85 -0.75 4.29 4.87 2jopA2 GLU 49 HB2 0.11 -0.01 -0.15 -0.04 2.09 1.99 2jopA2 GLU 49 HB3 0.14 0.00 -0.09 -0.04 1.99 2.00 2jopA2 GLU 49 HG2 0.77 -0.04 -0.46 -0.04 2.34 2.57 2jopA2 GLU 49 HG3 0.28 0.06 -0.35 -0.04 2.34 2.28 2jopA2 VAL 50 H 0.41 0.70 0.07 -0.55 8.24 8.87 2jopA2 VAL 50 HA 0.24 0.24 1.07 -0.75 4.13 4.92 2jopA2 VAL 50 HB 0.38 0.05 -0.10 -0.04 2.12 2.41 2jopA2 VAL 50 HG13 0.52 -0.03 -0.15 -0.04 0.97 1.27 2jopA2 VAL 50 HG23 0.58 -0.01 0.02 -0.04 0.95 1.50 2jopA2 TYR 51 H -0.70 0.76 0.21 -0.55 8.29 8.01 2jopA2 TYR 51 HA -0.78 0.16 0.63 -0.75 4.56 3.82 2jopA2 TYR 51 HB2 -3.40 -0.02 -0.03 -0.04 3.06 -0.43 2jopA2 TYR 51 HB3 -1.23 0.00 0.21 -0.04 2.98 1.92 2jopA2 TYR 51 HD2 -0.86 -0.03 -0.20 -0.04 7.15 6.01 2jopA2 TYR 51 HE2 -0.17 0.12 -0.11 -0.04 6.85 6.65 2jopA2 LEU 52 H -0.48 0.70 0.29 -0.55 8.37 8.34 2jopA2 LEU 52 HA -0.27 0.15 0.94 -0.75 4.35 4.42 2jopA2 LEU 52 HB2 0.00 0.09 0.04 -0.04 1.64 1.73 2jopA2 LEU 52 HB3 0.27 0.03 -0.12 -0.04 1.64 1.77 2jopA2 LEU 52 HG -0.16 0.16 0.14 -0.04 1.64 1.74 2jopA2 LEU 52 HD13 -0.46 -0.03 -0.04 -0.04 0.93 0.36 2jopA2 LEU 52 HD23 0.34 -0.02 -0.16 -0.04 0.89 1.01 2jopA2 LYS 53 H -0.26 0.23 0.06 -0.55 8.42 7.90 2jopA2 LYS 53 HA -0.15 0.05 0.39 -0.75 4.32 3.85 2jopA2 LYS 53 HB2 -0.12 0.02 -0.05 -0.04 1.87 1.68 2jopA2 LYS 53 HB3 -0.21 0.21 0.04 -0.04 1.79 1.79 2jopA2 LYS 53 HG2 -0.10 -0.00 -0.16 -0.04 1.46 1.16 2jopA2 LYS 53 HG3 -0.07 -0.01 0.06 -0.04 1.46 1.39 2jopA2 LYS 53 HD2 -0.05 0.01 0.01 -0.04 1.69 1.61 2jopA2 LYS 53 HD3 -0.08 0.02 -0.00 -0.04 1.68 1.57 2jopA2 LYS 53 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.91 2jopA2 LYS 53 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 2jopA2 ASP 54 H -0.53 0.58 -0.79 -0.55 8.40 7.12 2jopA2 ASP 54 HA -0.31 0.03 0.25 -0.75 4.63 3.85 2jopA2 ASP 54 HB2 0.02 -0.04 0.06 -0.04 2.71 2.71 2jopA2 ASP 54 HB3 -0.06 0.26 0.18 -0.04 2.70 3.04 2jopA2 GLY 55 H -0.27 0.33 0.24 -0.55 8.43 8.19 2jopA2 GLY 55 HA2 0.15 0.09 0.60 -0.51 4.01 4.35 2jopA2 GLY 55 HA3 0.18 0.05 0.35 -0.51 4.01 4.07 2jopA2 TRP 56 H 0.38 0.23 0.12 -0.55 7.97 8.15 2jopA2 TRP 56 HA 0.20 0.13 0.50 -0.75 4.62 4.69 2jopA2 TRP 56 HB2 0.12 -0.00 0.14 -0.04 3.23 3.45 2jopA2 TRP 56 HB3 0.09 -0.01 0.02 -0.04 3.23 3.29 2jopA2 TRP 56 HD1 0.07 0.02 -0.02 -0.04 7.22 7.26 2jopA2 TRP 56 HE1 -0.24 0.01 -0.06 -0.04 10.20 9.87 2jopA2 TRP 56 HE3 0.10 -0.06 -0.61 -0.04 7.59 6.98 2jopA2 TRP 56 HZ2 -0.15 0.01 -0.08 -0.04 7.44 7.19 2jopA2 TRP 56 HZ3 0.04 0.28 -0.32 -0.04 7.13 7.08 2jopA2 TRP 56 HH2 -0.04 -0.01 -0.23 -0.04 7.19 6.86 2jopA2 HIS 57 H 0.27 0.81 0.08 -0.55 8.41 9.03 2jopA2 HIS 57 HA 0.08 0.06 0.34 -0.75 4.63 4.36 2jopA2 HIS 57 HB2 0.10 0.14 0.20 -0.04 3.26 3.67 2jopA2 HIS 57 HB3 0.05 -0.07 -0.07 -0.04 3.20 3.06 2jopA2 HIS 57 HD2 0.02 -0.20 -0.21 -0.04 6.97 6.53 2jopA2 HIS 57 HE1 -0.05 -0.02 -0.11 -0.04 7.75 7.52 2jopA2 MET 58 H 0.07 0.25 0.25 -0.55 8.47 8.50 2jopA2 MET 58 HA 0.18 0.26 1.07 -0.75 4.52 5.28 2jopA2 MET 58 HB2 0.06 0.06 -0.00 -0.04 2.15 2.22 2jopA2 MET 58 HB3 0.08 0.00 0.03 -0.04 2.03 2.11 2jopA2 MET 58 HG2 -0.01 0.10 0.09 -0.04 2.63 2.77 2jopA2 MET 58 HG3 -0.04 -0.14 0.11 -0.04 2.56 2.45 2jopA2 MET 58 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 2jopA2 VAL 59 H 0.18 0.64 0.36 -0.55 8.24 8.88 2jopA2 VAL 59 HA -0.02 0.29 0.69 -0.75 4.13 4.34 2jopA2 VAL 59 HB 0.00 -0.16 0.18 -0.04 2.12 2.11 2jopA2 VAL 59 HG13 0.26 0.05 -0.05 -0.04 0.97 1.18 2jopA2 VAL 59 HG23 0.31 -0.03 0.00 -0.04 0.95 1.19 2jopA2 CYS 60 H -0.01 0.25 0.27 -0.55 8.50 8.46 2jopA2 CYS 60 HA 0.15 0.29 0.92 -0.75 4.58 5.18 2jopA2 CYS 60 HB2 0.11 0.06 0.23 -0.04 2.97 3.33 2jopA2 CYS 60 HB3 0.38 0.07 0.06 -0.04 2.97 3.44 2jopA2 SER 61 H 0.14 0.01 -0.39 -0.55 8.46 7.67 2jopA2 SER 61 HA 0.24 -0.01 0.27 -0.75 4.49 4.24 2jopA2 SER 61 HB2 0.14 0.20 -0.13 -0.04 3.95 4.11 2jopA2 SER 61 HB3 0.18 0.02 -0.21 -0.04 3.93 3.88 2jopA2 GLN 62 H 0.09 0.72 -0.37 -0.55 8.47 8.36 2jopA2 GLN 62 HA 0.12 0.33 0.40 -0.75 4.36 4.45 2jopA2 GLN 62 HB2 0.06 0.03 0.28 -0.04 2.15 2.49 2jopA2 GLN 62 HB3 0.08 0.04 0.16 -0.04 2.02 2.25 2jopA2 GLN 62 HG2 0.04 0.01 0.07 -0.04 2.40 2.47 2jopA2 GLN 62 HG3 0.02 -0.11 -0.07 -0.04 2.39 2.19 2jopA2 GLN 62 HE21 -0.06 -0.05 -0.10 -0.04 6.97 6.71 2jopA2 GLN 62 HE22 -0.10 -0.06 -0.14 -0.04 7.69 7.35 2jopA2 SER 63 H 0.03 -0.15 -0.81 -0.55 8.46 6.98 2jopA2 SER 63 HA -0.36 0.10 0.28 -0.75 4.49 3.75 2jopA2 SER 63 HB2 -0.32 0.02 -0.09 -0.04 3.95 3.52 2jopA2 SER 63 HB3 -1.11 0.14 0.17 -0.04 3.93 3.09 2jopA2 TRP 64 H -0.54 0.67 0.18 -0.55 7.97 7.73 2jopA2 TRP 64 HA -0.09 -0.11 0.20 -0.75 4.62 3.88 2jopA2 TRP 64 HB2 -0.21 0.16 -0.03 -0.04 3.23 3.11 2jopA2 TRP 64 HB3 -0.16 -0.05 -0.25 -0.04 3.23 2.72 2jopA2 TRP 64 HD1 -0.20 -0.03 -0.64 -0.04 7.22 6.31 2jopA2 TRP 64 HE1 -0.39 0.38 0.06 -0.04 10.20 10.21 2jopA2 TRP 64 HE3 -0.31 0.21 -0.41 -0.04 7.59 7.05 2jopA2 TRP 64 HZ2 -0.93 0.00 -0.12 -0.04 7.44 6.35 2jopA2 TRP 64 HZ3 -0.24 -0.02 -0.10 -0.04 7.13 6.73 2jopA2 TRP 64 HH2 -0.50 0.05 -0.11 -0.04 7.19 6.59 2jopA2 GLY 65 H 0.25 0.44 0.19 -0.55 8.43 8.76 2jopA2 GLY 65 HA2 0.12 0.16 0.62 -0.51 4.01 4.40 2jopA2 GLY 65 HA3 0.13 -0.06 0.35 -0.51 4.01 3.92 2jopA2 ARG 66 H 0.15 0.17 0.12 -0.55 8.46 8.35 2jopA2 ARG 66 HA 0.10 -0.00 0.47 -0.75 4.34 4.16 2jopA2 ARG 66 HB2 0.16 0.10 0.29 -0.04 1.90 2.41 2jopA2 ARG 66 HB3 0.15 0.09 0.27 -0.04 1.80 2.26 2jopA2 ARG 66 HG2 0.15 0.17 0.20 -0.04 1.67 2.15 2jopA2 ARG 66 HG3 0.12 -0.14 0.07 -0.04 1.67 1.68 2jopA2 ARG 66 HD2 0.15 0.05 0.10 -0.04 3.22 3.48 2jopA2 ARG 66 HD3 0.12 0.10 0.03 -0.04 3.22 3.43 2jopA2 SER 67 H 0.09 0.57 0.27 -0.55 8.46 8.85 2jopA2 SER 67 HA 0.07 0.22 0.51 -0.75 4.49 4.53 2jopA2 SER 67 HB2 0.07 0.09 0.03 -0.04 3.95 4.09 2jopA2 SER 67 HB3 0.07 -0.07 0.11 -0.04 3.93 4.00 2jopA2 SER 68 H 0.08 0.06 -0.11 -0.55 8.46 7.94 2jopA2 SER 68 HA 0.10 0.26 0.82 -0.75 4.49 4.92 2jopA2 SER 68 HB2 0.08 0.00 0.16 -0.04 3.95 4.15 2jopA2 SER 68 HB3 0.07 0.04 -0.11 -0.04 3.93 3.88 2jopA2 LYS 69 H 0.13 0.33 -0.28 -0.55 8.42 8.05 2jopA2 LYS 69 HA 0.31 0.16 0.95 -0.75 4.32 4.99 2jopA2 LYS 69 HB2 0.13 -0.01 0.06 -0.04 1.87 2.01 2jopA2 LYS 69 HB3 0.23 -0.10 -0.02 -0.04 1.79 1.87 2jopA2 LYS 69 HG2 -0.03 0.08 0.01 -0.04 1.46 1.48 2jopA2 LYS 69 HG3 0.03 -0.05 -0.24 -0.04 1.46 1.16 2jopA2 LYS 69 HD2 0.02 0.03 -0.01 -0.04 1.69 1.68 2jopA2 LYS 69 HD3 -0.03 -0.08 0.01 -0.04 1.68 1.54 2jopA2 LYS 69 HE2 -0.30 0.03 -0.00 -0.04 2.99 2.67 2jopA2 LYS 69 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.85 2jopA2 GLN 70 H 0.54 0.15 0.02 -0.55 8.47 8.63 2jopA2 GLN 70 HA 0.15 0.22 0.62 -0.75 4.36 4.60 2jopA2 GLN 70 HB2 0.01 0.13 0.27 -0.04 2.15 2.52 2jopA2 GLN 70 HB3 0.09 -0.02 -0.14 -0.04 2.02 1.91 2jopA2 GLN 70 HG2 0.15 -0.08 -0.06 -0.04 2.40 2.37 2jopA2 GLN 70 HG3 -0.12 -0.00 0.03 -0.04 2.39 2.26 2jopA2 GLN 70 HE21 0.10 -0.01 -0.17 -0.04 6.97 6.85 2jopA2 GLN 70 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.65 2jopA2 TRP 71 H 0.38 0.07 -0.21 -0.55 7.97 7.66 2jopA2 TRP 71 HA 0.03 0.26 0.65 -0.75 4.62 4.81 2jopA2 TRP 71 HB2 0.04 0.02 0.11 -0.04 3.23 3.35 2jopA2 TRP 71 HB3 0.03 -0.21 0.24 -0.04 3.23 3.25 2jopA2 TRP 71 HD1 0.04 -0.40 0.03 -0.04 7.22 6.84 2jopA2 TRP 71 HE1 0.03 0.06 0.01 -0.04 10.20 10.25 2jopA2 TRP 71 HE3 0.02 -0.04 0.05 -0.04 7.59 7.58 2jopA2 TRP 71 HZ2 0.02 0.02 0.00 -0.04 7.44 7.44 2jopA2 TRP 71 HZ3 0.01 0.00 0.01 -0.04 7.13 7.12 2jopA2 TRP 71 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 2jopA2 GLU 72 H 0.43 0.11 0.13 -0.55 8.60 8.72 2jopA2 GLU 72 HA 0.12 0.17 0.35 -0.75 4.29 4.18 2jopA2 GLU 72 HB2 0.11 0.04 0.11 -0.04 2.09 2.30 2jopA2 GLU 72 HB3 0.19 0.00 0.10 -0.04 1.99 2.25 2jopA2 GLU 72 HG2 0.11 0.05 -0.25 -0.04 2.34 2.20 2jopA2 GLU 72 HG3 0.11 0.02 -0.01 -0.04 2.34 2.41 2jopA2 ASP 73 H 0.19 -0.03 -0.31 -0.55 8.40 7.70 2jopA2 ASP 73 HA 0.10 0.26 0.92 -0.75 4.63 5.15 2jopA2 ASP 73 HB2 0.08 0.00 -0.07 -0.04 2.71 2.68 2jopA2 ASP 73 HB3 0.10 -0.04 0.12 -0.04 2.70 2.84 2jopA2 PRO 74 HA 0.16 0.15 0.65 -0.51 4.44 4.89 2jopA2 PRO 74 HB2 0.13 0.18 0.16 -0.04 2.28 2.71 2jopA2 PRO 74 HB3 0.12 -0.01 0.13 -0.04 2.02 2.21 2jopA2 PRO 74 HG2 0.08 -0.11 0.17 -0.04 2.03 2.12 2jopA2 PRO 74 HG3 0.07 0.13 0.08 -0.04 2.03 2.27 2jopA2 PRO 74 HD2 0.08 0.08 0.10 -0.04 3.68 3.90 2jopA2 PRO 74 HD3 0.10 0.28 -0.38 -0.04 3.65 3.60 2jopA2 SER 75 H 0.11 0.26 0.07 -0.55 8.46 8.35 2jopA2 SER 75 HA 0.45 0.13 0.86 -0.75 4.49 5.17 2jopA2 SER 75 HB2 0.03 0.06 -0.01 -0.04 3.95 3.98 2jopA2 SER 75 HB3 0.17 -0.06 -0.09 -0.04 3.93 3.91 2jopA2 GLN 76 H 0.51 0.22 0.02 -0.55 8.47 8.67 2jopA2 GLN 76 HA -0.04 0.14 0.62 -0.75 4.36 4.32 2jopA2 GLN 76 HB2 0.38 0.02 0.17 -0.04 2.15 2.68 2jopA2 GLN 76 HB3 0.08 0.03 0.15 -0.04 2.02 2.23 2jopA2 GLN 76 HG2 0.34 -0.03 0.03 -0.04 2.40 2.71 2jopA2 GLN 76 HG3 0.20 0.06 0.03 -0.04 2.39 2.64 2jopA2 GLN 76 HE21 0.16 0.03 -0.15 -0.04 6.97 6.97 2jopA2 GLN 76 HE22 0.10 0.02 -0.16 -0.04 7.69 7.62 2jopA2 ALA 77 H -0.40 0.60 -0.57 -0.55 8.40 7.49 2jopA2 ALA 77 HA -0.97 0.28 0.80 -0.75 4.34 3.69 2jopA2 ALA 77 HB3 -1.45 0.03 -0.05 -0.04 1.41 -0.10 2jopA2 SER 78 H -0.24 0.22 -0.09 -0.55 8.46 7.80 2jopA2 SER 78 HA -0.12 0.08 0.42 -0.75 4.49 4.13 2jopA2 SER 78 HB2 -0.09 0.03 0.16 -0.04 3.95 4.01 2jopA2 SER 78 HB3 -0.09 0.03 0.03 -0.04 3.93 3.86 2jopA2 LYS 79 H -0.19 0.08 -0.30 -0.55 8.42 7.46 2jopA2 LYS 79 HA -0.06 0.09 0.31 -0.75 4.32 3.90 2jopA2 LYS 79 HB2 -0.09 -0.05 0.08 -0.04 1.87 1.76 2jopA2 LYS 79 HB3 -0.09 0.11 0.01 -0.04 1.79 1.77 2jopA2 LYS 79 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.41 2jopA2 LYS 79 HG3 -0.00 0.03 0.02 -0.04 1.46 1.47 2jopA2 LYS 79 HD2 0.01 0.03 -0.31 -0.04 1.69 1.38 2jopA2 LYS 79 HD3 -0.01 -0.01 -0.11 -0.04 1.68 1.51 2jopA2 LYS 79 HE2 0.02 -0.05 -0.16 -0.04 2.99 2.76 2jopA2 LYS 79 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 2jopA2 VAL 80 H -0.21 0.13 -0.47 -0.55 8.24 7.14 2jopA2 VAL 80 HA -0.03 0.18 0.50 -0.75 4.13 4.03 2jopA2 VAL 80 HB -0.16 0.04 0.14 -0.04 2.12 2.10 2jopA2 VAL 80 HG13 0.05 0.00 -0.18 -0.04 0.97 0.80 2jopA2 VAL 80 HG23 -0.17 -0.03 0.06 -0.04 0.95 0.77 2jopA2 CYS 81 H -0.09 0.35 -0.05 -0.55 8.50 8.15 2jopA2 CYS 81 HA -0.01 0.11 0.28 -0.75 4.58 4.20 2jopA2 CYS 81 HB2 -0.04 0.14 -0.41 -0.04 2.97 2.61 2jopA2 CYS 81 HB3 -0.01 0.04 -0.21 -0.04 2.97 2.75 2jopA2 GLN 82 H -0.05 0.46 -0.30 -0.55 8.47 8.03 2jopA2 GLN 82 HA -0.02 -0.07 0.59 -0.75 4.36 4.10 2jopA2 GLN 82 HB2 -0.02 -0.09 0.07 -0.04 2.15 2.08 2jopA2 GLN 82 HB3 -0.03 0.15 0.11 -0.04 2.02 2.21 2jopA2 GLN 82 HG2 -0.04 0.02 0.10 -0.04 2.40 2.44 2jopA2 GLN 82 HG3 -0.02 0.04 -0.24 -0.04 2.39 2.13 2jopA2 GLN 82 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 2jopA2 GLN 82 HE22 -0.02 -0.05 -0.05 -0.04 7.69 7.53 2jopA2 ARG 83 H -0.02 0.30 -0.48 -0.55 8.46 7.71 2jopA2 ARG 83 HA 0.00 0.03 0.57 -0.75 4.34 4.19 2jopA2 ARG 83 HB2 0.00 0.04 0.19 -0.04 1.90 2.09 2jopA2 ARG 83 HB3 0.01 0.26 0.23 -0.04 1.80 2.26 2jopA2 ARG 83 HG2 0.03 0.04 0.08 -0.04 1.67 1.78 2jopA2 ARG 83 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.62 2jopA2 ARG 83 HD2 0.01 -0.03 0.09 -0.04 3.22 3.25 2jopA2 ARG 83 HD3 0.02 -0.02 0.08 -0.04 3.22 3.25 2jopA2 LEU 84 H 0.00 0.18 -0.40 -0.55 8.37 7.61 2jopA2 LEU 84 HA 0.01 0.13 0.67 -0.75 4.35 4.41 2jopA2 LEU 84 HB2 0.01 -0.01 0.09 -0.04 1.64 1.69 2jopA2 LEU 84 HB3 0.02 -0.05 0.16 -0.04 1.64 1.72 2jopA2 LEU 84 HG 0.02 0.21 0.00 -0.04 1.64 1.84 2jopA2 LEU 84 HD13 0.04 -0.01 0.06 -0.04 0.93 0.98 2jopA2 LEU 84 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 2jopA2 ASN 85 H -0.00 0.22 -0.86 -0.55 8.53 7.34 2jopA2 ASN 85 HA -0.00 0.02 0.32 -0.75 4.76 4.34 2jopA2 ASN 85 HB2 -0.00 -0.07 0.18 -0.04 2.88 2.94 2jopA2 ASN 85 HB3 -0.00 0.03 0.00 -0.04 2.79 2.78 2jopA2 ASN 85 HD21 0.00 0.04 -0.30 -0.04 7.03 6.74 2jopA2 ASN 85 HD22 0.00 -0.05 -0.12 -0.04 7.74 7.53 2jopA2 CYS 86 H -0.00 0.70 -0.19 -0.55 8.50 8.46 2jopA2 CYS 86 HA 0.00 0.16 0.82 -0.75 4.58 4.81 2jopA2 CYS 86 HB2 0.00 -0.03 -0.08 -0.04 2.97 2.83 2jopA2 CYS 86 HB3 0.01 0.06 0.11 -0.04 2.97 3.11 2jopA2 GLY 87 H -0.01 0.06 -0.19 -0.55 8.43 7.74 2jopA2 GLY 87 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.69 2jopA2 GLY 87 HA3 -0.01 0.07 0.49 -0.51 4.01 4.05 2jopA2 ASP 88 H -0.01 0.13 0.13 -0.55 8.40 8.10 2jopA2 ASP 88 HA -0.04 0.06 0.50 -0.75 4.63 4.40 2jopA2 ASP 88 HB2 -0.01 0.00 0.14 -0.04 2.71 2.80 2jopA2 ASP 88 HB3 -0.02 0.10 0.14 -0.04 2.70 2.88 2jopA2 PRO 89 HA -0.07 0.04 0.25 -0.51 4.44 4.16 2jopA2 PRO 89 HB2 -0.10 0.18 -0.17 -0.04 2.28 2.15 2jopA2 PRO 89 HB3 -0.20 -0.16 -0.74 -0.04 2.02 0.89 2jopA2 PRO 89 HG2 -0.03 0.11 0.06 -0.04 2.03 2.12 2jopA2 PRO 89 HG3 -0.10 -0.08 0.12 -0.04 2.03 1.93 2jopA2 PRO 89 HD2 -0.03 0.14 0.21 -0.04 3.68 3.96 2jopA2 PRO 89 HD3 -0.07 0.01 0.24 -0.04 3.65 3.79 2jopA2 LEU 90 H -0.01 0.14 0.00 -0.55 8.37 7.96 2jopA2 LEU 90 HA 0.05 0.27 -1.11 -0.75 4.35 2.80 2jopA2 LEU 90 HB2 0.12 0.03 -0.26 -0.04 1.64 1.49 2jopA2 LEU 90 HB3 0.09 0.05 -0.71 -0.04 1.64 1.03 2jopA2 LEU 90 HG 0.04 0.04 -0.08 -0.04 1.64 1.60 2jopA2 LEU 90 HD13 -0.02 -0.06 -0.05 -0.04 0.93 0.77 2jopA2 LEU 90 HD23 0.15 0.03 -0.20 -0.04 0.89 0.83 2jopA2 SER 91 H 0.05 0.62 0.24 -0.55 8.46 8.83 2jopA2 SER 91 HA 0.07 0.00 0.71 -0.75 4.49 4.52 2jopA2 SER 91 HB2 0.03 0.12 0.17 -0.04 3.95 4.22 2jopA2 SER 91 HB3 0.04 -0.02 0.04 -0.04 3.93 3.95 2jopA2 LEU 92 H 0.10 0.08 0.12 -0.55 8.37 8.13 2jopA2 LEU 92 HA 0.13 0.34 0.77 -0.75 4.35 4.83 2jopA2 LEU 92 HB2 0.14 -0.11 0.18 -0.04 1.64 1.82 2jopA2 LEU 92 HB3 0.14 0.09 0.04 -0.04 1.64 1.86 2jopA2 LEU 92 HG 0.18 -0.09 -0.16 -0.04 1.64 1.53 2jopA2 LEU 92 HD13 0.19 0.02 0.08 -0.04 0.93 1.18 2jopA2 LEU 92 HD23 0.18 0.06 -0.14 -0.04 0.89 0.94 2jopA2 GLY 93 H 0.11 0.52 0.29 -0.55 8.43 8.81 2jopA2 GLY 93 HA2 0.05 0.07 0.38 -0.51 4.01 4.00 2jopA2 GLY 93 HA3 0.03 0.06 0.31 -0.51 4.01 3.90 2jopA2 PRO 94 HA 0.07 0.08 0.41 -0.51 4.44 4.49 2jopA2 PRO 94 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.26 2jopA2 PRO 94 HB3 0.02 -0.00 0.03 -0.04 2.02 2.02 2jopA2 PRO 94 HG2 -0.03 0.02 0.12 -0.04 2.03 2.11 2jopA2 PRO 94 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2jopA2 PRO 94 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 2jopA2 PRO 94 HD3 0.02 0.12 0.16 -0.04 3.65 3.90 2jopA2 PHE 95 H 0.19 0.47 0.46 -0.55 8.34 8.91 2jopA2 PHE 95 HA 0.00 0.04 0.67 -0.75 4.62 4.58 2jopA2 PHE 95 HB2 0.03 -0.05 -0.01 -0.04 3.15 3.08 2jopA2 PHE 95 HB3 0.01 0.16 -0.10 -0.04 3.06 3.10 2jopA2 PHE 95 HD2 0.02 -0.34 -0.04 -0.04 7.28 6.88 2jopA2 PHE 95 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 2jopA2 PHE 95 HZ 0.01 0.02 -0.07 -0.04 7.32 7.24 2jopA2 LEU 96 H -0.07 0.10 0.14 -0.55 8.37 8.00 2jopA2 LEU 96 HA 0.05 0.13 0.42 -0.75 4.35 4.20 2jopA2 LEU 96 HB2 0.02 -0.03 0.09 -0.04 1.64 1.67 2jopA2 LEU 96 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 2jopA2 LEU 96 HG -0.09 0.02 0.04 -0.04 1.64 1.57 2jopA2 LEU 96 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 2jopA2 LEU 96 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 2jopA2 LYS 97 H 0.72 -0.01 -0.13 -0.55 8.42 8.44 2jopA2 LYS 97 HA 0.09 0.09 0.78 -0.75 4.32 4.52 2jopA2 LYS 97 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.86 2jopA2 LYS 97 HB3 0.03 0.08 0.06 -0.04 1.79 1.91 2jopA2 LYS 97 HG2 0.44 -0.11 0.02 -0.04 1.46 1.77 2jopA2 LYS 97 HG3 0.19 0.04 0.03 -0.04 1.46 1.68 2jopA2 LYS 97 HD2 0.10 0.05 -0.19 -0.04 1.69 1.62 2jopA2 LYS 97 HD3 0.10 -0.02 -0.05 -0.04 1.68 1.68 2jopA2 LYS 97 HE2 0.06 -0.00 0.02 -0.04 2.99 3.02 2jopA2 LYS 97 HE3 0.05 0.05 0.05 -0.04 2.99 3.09 2jopA2 THR 98 H 0.02 0.08 0.17 -0.55 8.28 8.00 2jopA2 THR 98 HA -0.08 0.09 0.36 -0.75 4.39 4.01 2jopA2 THR 98 HB -0.03 0.03 0.10 -0.04 4.32 4.38 2jopA2 THR 98 HG23 0.04 0.06 -0.02 -0.04 1.22 1.26 2jopA2 TYR 99 H -0.22 0.07 0.06 -0.55 8.29 7.65 2jopA2 TYR 99 HA -0.04 0.21 0.61 -0.75 4.56 4.59 2jopA2 TYR 99 HB2 -0.03 -0.16 0.16 -0.04 3.06 2.99 2jopA2 TYR 99 HB3 -0.02 0.09 0.02 -0.04 2.98 3.03 2jopA2 TYR 99 HD2 -0.01 -0.04 -0.34 -0.04 7.15 6.72 2jopA2 TYR 99 HE2 -0.02 -0.09 -0.13 -0.04 6.85 6.58 2jopA2 THR 100 H 0.01 0.15 0.16 -0.55 8.28 8.04 2jopA2 THR 100 HA 0.06 0.34 0.97 -0.75 4.39 5.00 2jopA2 THR 100 HB -0.08 -0.28 0.14 -0.04 4.32 4.06 2jopA2 THR 100 HG23 -0.01 0.04 0.05 -0.04 1.22 1.25 2jopA2 PRO 101 HA -0.14 0.13 0.12 -0.51 4.44 4.04 2jopA2 PRO 101 HB2 0.00 0.04 0.17 -0.04 2.28 2.45 2jopA2 PRO 101 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 2jopA2 PRO 101 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.99 2jopA2 PRO 101 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 2jopA2 PRO 101 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 2jopA2 PRO 101 HD3 0.06 0.24 0.19 -0.04 3.65 4.10 2jopA2 GLN 102 H -0.16 0.14 -0.75 -0.55 8.47 7.15 2jopA2 GLN 102 HA -0.05 0.08 0.56 -0.75 4.36 4.21 2jopA2 GLN 102 HB2 -0.02 0.13 -0.22 -0.04 2.15 2.00 2jopA2 GLN 102 HB3 -0.04 -0.10 -0.03 -0.04 2.02 1.81 2jopA2 GLN 102 HG2 0.02 -0.01 -0.05 -0.04 2.40 2.32 2jopA2 GLN 102 HG3 0.01 0.01 -0.18 -0.04 2.39 2.19 2jopA2 GLN 102 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 2jopA2 GLN 102 HE22 0.02 -0.01 0.03 -0.04 7.69 7.68 2jopA2 SER 103 H -0.10 0.05 0.04 -0.55 8.46 7.90 2jopA2 SER 103 HA -0.15 0.08 0.40 -0.75 4.49 4.07 2jopA2 SER 103 HB2 -0.06 -0.00 0.12 -0.04 3.95 3.97 2jopA2 SER 103 HB3 -0.08 -0.05 0.11 -0.04 3.93 3.88 2jopA2 SER 104 H -0.22 0.06 -0.03 -0.55 8.46 7.73 2jopA2 SER 104 HA -0.16 0.29 0.69 -0.75 4.49 4.56 2jopA2 SER 104 HB2 -0.64 0.11 0.14 -0.04 3.95 3.51 2jopA2 SER 104 HB3 -0.17 0.10 0.03 -0.04 3.93 3.85 2jopA2 ILE 105 H -0.17 0.61 0.34 -0.55 8.25 8.48 2jopA2 ILE 105 HA -0.26 0.03 1.03 -0.75 4.18 4.22 2jopA2 ILE 105 HB -0.22 0.06 -0.04 -0.04 1.89 1.65 2jopA2 ILE 105 HG12 -0.44 -0.02 -0.13 -0.04 1.49 0.86 2jopA2 ILE 105 HG13 -0.31 0.12 -0.03 -0.04 1.21 0.96 2jopA2 ILE 105 HG23 -0.51 0.01 -0.27 -0.04 0.93 0.12 2jopA2 ILE 105 HD13 -0.05 -0.05 -0.30 -0.04 0.88 0.45 2jopA2 ILE 106 H -0.20 0.51 -0.03 -0.55 8.25 7.98 2jopA2 ILE 106 HA -0.34 0.03 0.89 -0.75 4.18 4.01 2jopA2 ILE 106 HB -0.23 0.04 0.06 -0.04 1.89 1.72 2jopA2 ILE 106 HG12 -0.09 0.05 -0.07 -0.04 1.49 1.35 2jopA2 ILE 106 HG13 -0.11 -0.03 -0.27 -0.04 1.21 0.75 2jopA2 ILE 106 HG23 -0.67 0.01 -0.14 -0.04 0.93 0.09 2jopA2 ILE 106 HD13 0.00 0.01 0.01 -0.04 0.88 0.87 2jopA2 CYS 107 H -0.80 0.09 0.08 -0.55 8.50 7.33 2jopA2 CYS 107 HA -0.59 0.06 1.06 -0.75 4.58 4.35 2jopA2 CYS 107 HB2 -3.02 -0.04 -0.00 -0.04 2.97 -0.14 2jopA2 CYS 107 HB3 -0.93 0.40 0.27 -0.04 2.97 2.67 2jopA2 TYR 108 H -0.45 0.41 0.20 -0.55 8.29 7.90 2jopA2 TYR 108 HA -0.35 0.09 0.98 -0.75 4.56 4.53 2jopA2 TYR 108 HB2 -0.16 -0.01 -0.04 -0.04 3.06 2.82 2jopA2 TYR 108 HB3 -0.11 -0.02 0.12 -0.04 2.98 2.93 2jopA2 TYR 108 HD2 -0.13 0.03 -0.06 -0.04 7.15 6.95 2jopA2 TYR 108 HE2 -0.08 0.01 -0.06 -0.04 6.85 6.67 2jopA2 GLY 109 H 0.14 0.22 0.23 -0.55 8.43 8.47 2jopA2 GLY 109 HA2 0.10 0.02 0.36 -0.51 4.01 3.98 2jopA2 GLY 109 HA3 0.17 0.23 1.00 -0.51 4.01 4.90 2jopA2 GLN 110 H 0.11 0.12 0.16 -0.55 8.47 8.32 2jopA2 GLN 110 HA 0.09 0.14 0.58 -0.75 4.36 4.41 2jopA2 GLN 110 HB2 0.06 0.01 0.10 -0.04 2.15 2.28 2jopA2 GLN 110 HB3 0.05 -0.03 0.05 -0.04 2.02 2.05 2jopA2 GLN 110 HG2 0.04 0.10 -0.15 -0.04 2.40 2.34 2jopA2 GLN 110 HG3 0.05 0.00 0.05 -0.04 2.39 2.45 2jopA2 GLN 110 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 2jopA2 GLN 110 HE22 0.03 0.01 -0.01 -0.04 7.69 7.68 2jopA2 LEU 111 H 0.05 0.16 0.10 -0.55 8.37 8.14 2jopA2 LEU 111 HA -0.43 0.02 0.28 -0.75 4.35 3.47 2jopA2 LEU 111 HB2 0.05 0.01 0.16 -0.04 1.64 1.83 2jopA2 LEU 111 HB3 0.07 0.01 0.18 -0.04 1.64 1.86 2jopA2 LEU 111 HG -0.01 -0.03 -0.15 -0.04 1.64 1.41 2jopA2 LEU 111 HD13 -0.33 -0.01 0.03 -0.04 0.93 0.57 2jopA2 LEU 111 HD23 0.31 -0.01 0.08 -0.04 0.89 1.23 2jopA2 GLY 112 H -0.99 0.17 0.10 -0.55 8.43 7.16 2jopA2 GLY 112 HA2 -0.79 -0.09 0.38 -0.51 4.01 3.00 2jopA2 GLY 112 HA3 -0.06 0.22 0.71 -0.51 4.01 4.38 2jopA2 SER 113 H -0.21 0.70 0.09 -0.55 8.46 8.49 2jopA2 SER 113 HA -0.05 0.21 0.79 -0.75 4.49 4.68 2jopA2 SER 113 HB2 0.05 -0.05 0.13 -0.04 3.95 4.04 2jopA2 SER 113 HB3 0.02 -0.00 0.08 -0.04 3.93 3.98 2jopA2 PHE 114 H 0.05 0.84 0.27 -0.55 8.34 8.96 2jopA2 PHE 114 HA 0.33 0.14 0.57 -0.75 4.62 4.90 2jopA2 PHE 114 HB2 -0.34 0.04 -0.07 -0.04 3.15 2.73 2jopA2 PHE 114 HB3 0.15 0.01 0.02 -0.04 3.06 3.20 2jopA2 PHE 114 HD2 -0.29 0.01 -0.42 -0.04 7.28 6.54 2jopA2 PHE 114 HE2 -1.18 -0.06 -0.12 -0.04 7.38 5.98 2jopA2 PHE 114 HZ -1.42 0.02 -0.12 -0.04 7.32 5.77 2jopA2 SER 115 H 0.18 0.28 -0.15 -0.55 8.46 8.22 2jopA2 SER 115 HA 0.04 0.20 0.89 -0.75 4.49 4.87 2jopA2 SER 115 HB2 0.04 -0.01 0.02 -0.04 3.95 3.96 2jopA2 SER 115 HB3 0.02 0.02 0.04 -0.04 3.93 3.96 2jopA2 ASN 116 H 0.08 0.09 0.20 -0.55 8.53 8.35 2jopA2 ASN 116 HA 0.00 0.19 0.96 -0.75 4.76 5.16 2jopA2 ASN 116 HB2 0.03 0.05 0.20 -0.04 2.88 3.11 2jopA2 ASN 116 HB3 0.01 0.02 0.03 -0.04 2.79 2.80 2jopA2 ASN 116 HD21 0.04 -0.05 0.04 -0.04 7.03 7.02 2jopA2 ASN 116 HD22 0.02 0.03 -0.02 -0.04 7.74 7.72 2jopA2 CYS 117 H -0.01 0.32 0.25 -0.55 8.50 8.51 2jopA2 CYS 117 HA -0.22 -0.04 0.76 -0.75 4.58 4.32 2jopA2 CYS 117 HB2 -0.12 0.06 -0.40 -0.04 2.97 2.47 2jopA2 CYS 117 HB3 0.05 0.05 -0.15 -0.04 2.97 2.88 2jopA2 SER 118 H -0.14 0.36 0.09 -0.55 8.46 8.21 2jopA2 SER 118 HA 0.10 0.15 0.74 -0.75 4.49 4.73 2jopA2 SER 118 HB2 0.13 0.10 0.07 -0.04 3.95 4.22 2jopA2 SER 118 HB3 0.09 -0.09 0.20 -0.04 3.93 4.09 2jopA2 HIS 119 H 0.18 0.13 0.21 -0.55 8.41 8.38 2jopA2 HIS 119 HA -0.13 0.26 0.64 -0.75 4.63 4.64 2jopA2 HIS 119 HB2 -0.06 -0.04 0.15 -0.04 3.26 3.27 2jopA2 HIS 119 HB3 -0.09 0.07 0.11 -0.04 3.20 3.25 2jopA2 HIS 119 HD2 -0.05 -0.13 -0.06 -0.04 6.97 6.68 2jopA2 HIS 119 HE1 -0.05 -0.01 -0.02 -0.04 7.75 7.63 2jopA2 SER 120 H -0.14 0.52 0.19 -0.55 8.46 8.48 2jopA2 SER 120 HA -0.09 -0.04 0.28 -0.75 4.49 3.89 2jopA2 SER 120 HB2 -0.50 -0.01 0.07 -0.04 3.95 3.48 2jopA2 SER 120 HB3 -0.43 -0.03 -0.26 -0.04 3.93 3.17 2jopA2 ARG 121 H 0.02 0.34 -0.78 -0.55 8.46 7.49 2jopA2 ARG 121 HA 0.02 0.27 0.78 -0.75 4.34 4.65 2jopA2 ARG 121 HB2 0.01 0.01 -0.11 -0.04 1.90 1.77 2jopA2 ARG 121 HB3 0.00 -0.02 -0.05 -0.04 1.80 1.70 2jopA2 ARG 121 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 2jopA2 ARG 121 HG3 -0.00 0.02 0.05 -0.04 1.67 1.70 2jopA2 ARG 121 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2jopA2 ARG 121 HD3 0.01 0.04 0.11 -0.04 3.22 3.34 2jopA2 ASN 122 H 0.03 0.13 0.06 -0.55 8.53 8.21 2jopA2 ASN 122 HA 0.02 0.14 0.40 -0.75 4.76 4.57 2jopA2 ASN 122 HB2 0.13 -0.15 0.20 -0.04 2.88 3.02 2jopA2 ASN 122 HB3 0.09 0.07 0.04 -0.04 2.79 2.95 2jopA2 ASN 122 HD21 0.08 0.01 0.00 -0.04 7.03 7.09 2jopA2 ASN 122 HD22 0.07 -0.01 0.03 -0.04 7.74 7.79 2jopA2 ASP 123 H 0.07 0.05 0.04 -0.55 8.40 8.01 2jopA2 ASP 123 HA 0.02 0.24 0.62 -0.75 4.63 4.76 2jopA2 ASP 123 HB2 0.02 0.07 0.00 -0.04 2.71 2.76 2jopA2 ASP 123 HB3 0.07 0.01 -0.00 -0.04 2.70 2.74 2jopA2 MET 124 H 0.04 -0.12 -0.52 -0.55 8.47 7.33 2jopA2 MET 124 HA 0.12 0.17 0.15 -0.75 4.52 4.21 2jopA2 MET 124 HB2 -0.02 0.16 -0.05 -0.04 2.15 2.20 2jopA2 MET 124 HB3 0.03 -0.02 0.07 -0.04 2.03 2.08 2jopA2 MET 124 HG2 0.05 0.07 -0.05 -0.04 2.63 2.66 2jopA2 MET 124 HG3 0.02 0.08 -0.46 -0.04 2.56 2.16 2jopA2 MET 124 HE3 -0.00 0.00 -0.07 -0.04 2.10 1.99 2jopA2 CYS 125 H 0.08 -0.11 -0.18 -0.55 8.50 7.75 2jopA2 CYS 125 HA -0.04 0.03 0.31 -0.75 4.58 4.12 2jopA2 CYS 125 HB2 0.06 0.23 0.04 -0.04 2.97 3.26 2jopA2 CYS 125 HB3 0.02 -0.02 0.04 -0.04 2.97 2.97 2jopA2 HIS 126 H -0.12 0.08 0.18 -0.55 8.41 8.01 2jopA2 HIS 126 HA -0.16 0.10 0.57 -0.75 4.63 4.38 2jopA2 HIS 126 HB2 -0.01 -0.01 0.04 -0.04 3.26 3.23 2jopA2 HIS 126 HB3 -0.04 0.01 -0.00 -0.04 3.20 3.13 2jopA2 HIS 126 HD2 -0.05 -0.01 0.04 -0.04 6.97 6.91 2jopA2 HIS 126 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 2jopA2 SER 127 H -0.02 0.14 0.05 -0.55 8.46 8.08 2jopA2 SER 127 HA -0.12 0.07 0.43 -0.75 4.49 4.12 2jopA2 SER 127 HB2 0.02 0.18 -0.05 -0.04 3.95 4.07 2jopA2 SER 127 HB3 -0.12 -0.25 0.06 -0.04 3.93 3.58 2jopA2 LEU 128 H 0.05 0.54 0.33 -0.55 8.37 8.74 2jopA2 LEU 128 HA 0.11 -0.00 0.78 -0.75 4.35 4.49 2jopA2 LEU 128 HB2 0.10 0.31 0.32 -0.04 1.64 2.32 2jopA2 LEU 128 HB3 0.12 -0.00 -0.03 -0.04 1.64 1.68 2jopA2 LEU 128 HG 0.10 0.05 -0.01 -0.04 1.64 1.74 2jopA2 LEU 128 HD13 0.10 -0.02 -0.21 -0.04 0.93 0.76 2jopA2 LEU 128 HD23 0.10 -0.04 -0.15 -0.04 0.89 0.76 2jopA2 GLY 129 H 0.17 0.73 0.38 -0.55 8.43 9.16 2jopA2 GLY 129 HA2 0.15 0.15 0.80 -0.51 4.01 4.59 2jopA2 GLY 129 HA3 0.43 -0.02 0.24 -0.51 4.01 4.15 2jopA2 LEU 130 H 0.19 0.56 0.21 -0.55 8.37 8.78 2jopA2 LEU 130 HA 0.15 0.36 0.80 -0.75 4.35 4.91 2jopA2 LEU 130 HB2 0.17 -0.04 0.02 -0.04 1.64 1.74 2jopA2 LEU 130 HB3 0.16 -0.07 -0.15 -0.04 1.64 1.53 2jopA2 LEU 130 HG 0.20 0.05 -0.37 -0.04 1.64 1.47 2jopA2 LEU 130 HD13 0.30 -0.03 -0.10 -0.04 0.93 1.07 2jopA2 LEU 130 HD23 0.18 0.02 -0.35 -0.04 0.89 0.71 2jopA2 THR 131 H 0.10 0.53 0.00 -0.55 8.28 8.37 2jopA2 THR 131 HA 0.10 0.12 0.83 -0.75 4.39 4.68 2jopA2 THR 131 HB 0.06 0.06 0.04 -0.04 4.32 4.45 2jopA2 THR 131 HG23 0.03 0.07 -0.12 -0.04 1.22 1.15 2jopA2 CYS 132 H 0.06 0.14 -0.15 -0.55 8.50 8.00 2jopA2 CYS 132 HA 0.02 -0.27 0.06 -0.75 4.58 3.64 2jopA2 CYS 132 HB2 0.03 -0.05 0.25 -0.04 2.97 3.16 2jopA2 CYS 132 HB3 0.01 0.15 -0.07 -0.04 2.97 3.01 2jopA2 LEU 133 H 0.01 0.17 -1.03 -0.55 8.37 6.97 2jopA2 LEU 133 HA 0.00 -0.01 0.23 -0.75 4.35 3.82 2jopA2 LEU 133 HB2 -0.01 -0.22 0.01 -0.04 1.64 1.37 2jopA2 LEU 133 HB3 0.00 0.44 0.20 -0.04 1.64 2.24 2jopA2 LEU 133 HG -0.00 0.03 -0.18 -0.04 1.64 1.46 2jopA2 LEU 133 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.86 2jopA2 LEU 133 HD23 -0.00 -0.06 0.06 -0.04 0.89 0.84 2jopA2 GLU 134 H 0.01 0.74 0.06 -0.55 8.60 8.86 2jopA2 GLU 134 HA 0.00 0.18 0.59 -0.75 4.29 4.31 2jopA2 GLU 134 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.04 2jopA2 GLU 134 HB3 -0.00 0.02 -0.21 -0.04 1.99 1.76 2jopA2 GLU 134 HG2 -0.00 0.00 -0.00 -0.04 2.34 2.30 2jopA2 GLU 134 HG3 0.00 0.04 0.05 -0.04 2.34 2.39