============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 15 0.900 -10.695 -11.447 11.961 -99.200 -91.000 TRP 16 1.040 -12.840 -14.651 3.026 -99.200 -91.000 TRP6 16 1.020 -10.973 -14.303 1.626 -99.200 -91.000 PHE 29 1.000 -9.652 -4.774 7.965 -99.200 -91.000 HIS 31 0.900 -14.835 -11.160 3.977 -99.200 -91.000 TYR 33 0.840 -4.567 -14.997 -1.261 -99.200 -91.000 TYR 42 0.840 6.821 -8.395 10.448 -99.200 -91.000 PHE 43 1.000 8.757 -12.758 8.666 -99.200 -91.000 TYR 44 0.840 12.500 -8.901 -0.041 -99.200 -91.000 PHE 47 1.000 12.697 -8.473 10.865 -99.200 -91.000 PHE 57 1.000 1.953 -12.049 3.491 -99.200 -91.000 HIS 59 0.900 9.562 -12.030 -0.861 -99.200 -91.000 TRP 71 1.040 13.842 5.543 -6.182 -99.200 -91.000 TRP6 71 1.020 13.795 6.493 -8.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9nA12 GLY 56 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.61 2d9nA12 GLY 56 HA3 -0.00 -0.02 0.18 -0.51 4.01 3.66 2d9nA12 SER 57 H -0.00 0.16 0.01 -0.55 8.46 8.09 2d9nA12 SER 57 HA -0.00 0.08 0.63 -0.75 4.49 4.45 2d9nA12 SER 57 HB2 -0.00 0.01 0.20 -0.04 3.95 4.11 2d9nA12 SER 57 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 2d9nA12 SER 58 H -0.00 0.33 0.07 -0.55 8.46 8.31 2d9nA12 SER 58 HA -0.00 0.19 0.81 -0.75 4.49 4.74 2d9nA12 SER 58 HB2 -0.00 0.03 0.05 -0.04 3.95 3.98 2d9nA12 SER 58 HB3 -0.00 0.00 0.00 -0.04 3.93 3.89 2d9nA12 GLY 59 H -0.00 0.06 0.04 -0.55 8.43 7.98 2d9nA12 GLY 59 HA2 0.00 0.06 0.49 -0.51 4.01 4.06 2d9nA12 GLY 59 HA3 0.00 0.08 0.31 -0.51 4.01 3.89 2d9nA12 SER 60 H 0.01 0.15 0.06 -0.55 8.46 8.13 2d9nA12 SER 60 HA 0.00 0.10 0.63 -0.75 4.49 4.47 2d9nA12 SER 60 HB2 0.01 -0.04 0.12 -0.04 3.95 4.00 2d9nA12 SER 60 HB3 0.01 0.02 0.06 -0.04 3.93 3.97 2d9nA12 SER 61 H 0.01 0.12 0.15 -0.55 8.46 8.19 2d9nA12 SER 61 HA 0.01 -0.04 0.33 -0.75 4.49 4.03 2d9nA12 SER 61 HB2 0.03 0.08 -0.30 -0.04 3.95 3.72 2d9nA12 SER 61 HB3 0.04 0.04 0.14 -0.04 3.93 4.11 2d9nA12 GLY 62 H -0.01 -0.00 -0.24 -0.55 8.43 7.63 2d9nA12 GLY 62 HA2 -0.03 0.15 0.44 -0.51 4.01 4.06 2d9nA12 GLY 62 HA3 -0.04 -0.00 0.24 -0.51 4.01 3.69 2d9nA12 GLU 63 H -0.04 -0.08 -0.06 -0.55 8.60 7.87 2d9nA12 GLU 63 HA -0.10 0.12 0.32 -0.75 4.29 3.89 2d9nA12 GLU 63 HB2 -0.05 -0.08 0.17 -0.04 2.09 2.09 2d9nA12 GLU 63 HB3 -0.04 0.06 0.13 -0.04 1.99 2.10 2d9nA12 GLU 63 HG2 -0.02 -0.08 -0.00 -0.04 2.34 2.20 2d9nA12 GLU 63 HG3 -0.02 -0.14 -0.13 -0.04 2.34 2.01 2d9nA12 LYS 64 H -0.08 0.10 0.13 -0.55 8.42 8.02 2d9nA12 LYS 64 HA -0.13 0.29 0.64 -0.75 4.32 4.36 2d9nA12 LYS 64 HB2 -0.05 -0.04 -0.05 -0.04 1.87 1.69 2d9nA12 LYS 64 HB3 -0.04 -0.12 -0.16 -0.04 1.79 1.43 2d9nA12 LYS 64 HG2 -0.14 0.27 -0.27 -0.04 1.46 1.27 2d9nA12 LYS 64 HG3 -0.10 -0.11 0.04 -0.04 1.46 1.26 2d9nA12 LYS 64 HD2 -0.09 0.03 -0.10 -0.04 1.69 1.49 2d9nA12 LYS 64 HD3 -0.07 -0.07 -0.10 -0.04 1.68 1.39 2d9nA12 LYS 64 HE2 -0.09 -0.04 -0.73 -0.04 2.99 2.09 2d9nA12 LYS 64 HE3 -0.13 0.13 -0.32 -0.04 2.99 2.63 2d9nA12 THR 65 H -0.02 -0.08 -0.89 -0.55 8.28 6.74 2d9nA12 THR 65 HA 0.02 -0.04 0.25 -0.75 4.39 3.86 2d9nA12 THR 65 HB 0.01 -0.10 -0.00 -0.04 4.32 4.19 2d9nA12 THR 65 HG23 0.03 -0.00 -0.21 -0.04 1.22 1.00 2d9nA12 VAL 66 H 0.13 0.10 -0.76 -0.55 8.24 7.16 2d9nA12 VAL 66 HA 0.11 0.17 0.75 -0.75 4.13 4.40 2d9nA12 VAL 66 HB 0.46 0.04 0.02 -0.04 2.12 2.60 2d9nA12 VAL 66 HG13 0.06 -0.05 -0.17 -0.04 0.97 0.77 2d9nA12 VAL 66 HG23 0.12 0.01 -0.07 -0.04 0.95 0.97 2d9nA12 VAL 67 H 0.08 0.14 0.27 -0.55 8.24 8.18 2d9nA12 VAL 67 HA 0.10 0.12 0.87 -0.75 4.13 4.47 2d9nA12 VAL 67 HB 0.02 -0.05 0.21 -0.04 2.12 2.25 2d9nA12 VAL 67 HG13 0.23 -0.00 -0.14 -0.04 0.97 1.01 2d9nA12 VAL 67 HG23 -0.02 0.03 0.02 -0.04 0.95 0.95 2d9nA12 CYS 68 H 0.20 0.56 0.19 -0.55 8.50 8.91 2d9nA12 CYS 68 HA -0.11 0.01 0.35 -0.75 4.58 4.08 2d9nA12 CYS 68 HB2 0.39 0.12 0.02 -0.04 2.97 3.45 2d9nA12 CYS 68 HB3 0.26 -0.03 0.05 -0.04 2.97 3.20 2d9nA12 LYS 69 H -0.01 0.11 0.21 -0.55 8.42 8.17 2d9nA12 LYS 69 HA 0.00 0.26 0.69 -0.75 4.32 4.51 2d9nA12 LYS 69 HB2 -0.13 0.04 0.10 -0.04 1.87 1.83 2d9nA12 LYS 69 HB3 -0.12 0.10 0.11 -0.04 1.79 1.84 2d9nA12 LYS 69 HG2 -0.20 -0.17 0.13 -0.04 1.46 1.18 2d9nA12 LYS 69 HG3 -0.61 0.03 -0.16 -0.04 1.46 0.68 2d9nA12 LYS 69 HD2 -0.21 0.01 0.00 -0.04 1.69 1.44 2d9nA12 LYS 69 HD3 -0.17 0.04 0.01 -0.04 1.68 1.52 2d9nA12 LYS 69 HE2 -0.13 0.04 0.01 -0.04 2.99 2.87 2d9nA12 LYS 69 HE3 -0.22 0.02 0.04 -0.04 2.99 2.80 2d9nA12 HIS 70 H 0.32 0.00 -0.00 -0.55 8.41 8.18 2d9nA12 HIS 70 HA 0.00 0.23 0.48 -0.75 4.63 4.59 2d9nA12 HIS 70 HB2 0.09 -0.13 -0.04 -0.04 3.26 3.14 2d9nA12 HIS 70 HB3 0.04 0.22 -0.26 -0.04 3.20 3.16 2d9nA12 HIS 70 HD2 0.02 0.11 0.02 -0.04 6.97 7.07 2d9nA12 HIS 70 HE1 -0.04 0.05 0.03 -0.04 7.75 7.74 2d9nA12 TRP 71 H 0.29 0.07 -0.14 -0.55 7.97 7.64 2d9nA12 TRP 71 HA -0.11 -0.03 0.37 -0.75 4.62 4.11 2d9nA12 TRP 71 HB2 -0.86 -0.07 0.09 -0.04 3.23 2.36 2d9nA12 TRP 71 HB3 -0.37 0.05 0.02 -0.04 3.23 2.89 2d9nA12 TRP 71 HD1 -0.19 -0.05 0.07 -0.04 7.22 7.01 2d9nA12 TRP 71 HE1 -0.01 -0.00 0.03 -0.04 10.20 10.18 2d9nA12 TRP 71 HE3 -0.07 0.07 -0.15 -0.04 7.59 7.39 2d9nA12 TRP 71 HZ2 0.05 -0.07 0.04 -0.04 7.44 7.42 2d9nA12 TRP 71 HZ3 0.02 0.03 -0.30 -0.04 7.13 6.84 2d9nA12 TRP 71 HH2 0.15 -0.16 -0.15 -0.04 7.19 6.99 2d9nA12 LEU 72 H 0.11 0.13 -0.63 -0.55 8.37 7.43 2d9nA12 LEU 72 HA -0.81 0.05 0.28 -0.75 4.35 3.11 2d9nA12 LEU 72 HB2 -0.05 0.13 0.01 -0.04 1.64 1.69 2d9nA12 LEU 72 HB3 -0.11 0.01 -0.06 -0.04 1.64 1.44 2d9nA12 LEU 72 HG 0.23 0.21 0.02 -0.04 1.64 2.06 2d9nA12 LEU 72 HD13 0.02 -0.03 0.03 -0.04 0.93 0.91 2d9nA12 LEU 72 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.87 2d9nA12 ARG 73 H -0.13 0.25 -0.30 -0.55 8.46 7.72 2d9nA12 ARG 73 HA -0.16 0.14 0.65 -0.75 4.34 4.23 2d9nA12 ARG 73 HB2 -0.07 0.02 0.05 -0.04 1.90 1.86 2d9nA12 ARG 73 HB3 -0.07 -0.01 0.12 -0.04 1.80 1.80 2d9nA12 ARG 73 HG2 -0.08 -0.04 -0.09 -0.04 1.67 1.41 2d9nA12 ARG 73 HG3 -0.06 -0.02 0.02 -0.04 1.67 1.57 2d9nA12 ARG 73 HD2 -0.06 -0.01 0.03 -0.04 3.22 3.15 2d9nA12 ARG 73 HD3 -0.08 0.05 -0.02 -0.04 3.22 3.13 2d9nA12 GLY 74 H -0.26 0.34 -0.68 -0.55 8.43 7.28 2d9nA12 GLY 74 HA2 -0.12 -0.03 0.36 -0.51 4.01 3.71 2d9nA12 GLY 74 HA3 -0.11 0.07 0.48 -0.51 4.01 3.95 2d9nA12 LEU 75 H 0.03 0.45 -0.22 -0.55 8.37 8.08 2d9nA12 LEU 75 HA 0.05 0.26 0.79 -0.75 4.35 4.70 2d9nA12 LEU 75 HB2 0.08 -0.02 0.03 -0.04 1.64 1.68 2d9nA12 LEU 75 HB3 0.11 -0.05 0.16 -0.04 1.64 1.81 2d9nA12 LEU 75 HG 0.02 0.05 -0.07 -0.04 1.64 1.60 2d9nA12 LEU 75 HD13 -0.03 0.05 -0.49 -0.04 0.93 0.42 2d9nA12 LEU 75 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2d9nA12 CYS 76 H 0.10 0.24 -0.22 -0.55 8.50 8.08 2d9nA12 CYS 76 HA 0.09 0.22 0.90 -0.75 4.58 5.03 2d9nA12 CYS 76 HB2 0.21 -0.15 -0.19 -0.04 2.97 2.80 2d9nA12 CYS 76 HB3 0.24 0.04 0.03 -0.04 2.97 3.24 2d9nA12 LYS 77 H 0.08 0.20 0.07 -0.55 8.42 8.22 2d9nA12 LYS 77 HA 0.10 0.27 0.85 -0.75 4.32 4.78 2d9nA12 LYS 77 HB2 0.05 0.03 -0.09 -0.04 1.87 1.82 2d9nA12 LYS 77 HB3 0.04 0.02 0.06 -0.04 1.79 1.88 2d9nA12 LYS 77 HG2 0.04 0.02 0.03 -0.04 1.46 1.51 2d9nA12 LYS 77 HG3 0.05 -0.00 0.14 -0.04 1.46 1.60 2d9nA12 LYS 77 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 2d9nA12 LYS 77 HD3 0.07 0.06 0.03 -0.04 1.68 1.79 2d9nA12 LYS 77 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.88 2d9nA12 LYS 77 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 2d9nA12 LYS 78 H 0.15 -0.02 -0.13 -0.55 8.42 7.87 2d9nA12 LYS 78 HA 0.03 0.31 0.82 -0.75 4.32 4.72 2d9nA12 LYS 78 HB2 0.06 -0.04 0.06 -0.04 1.87 1.90 2d9nA12 LYS 78 HB3 -0.01 -0.05 -0.10 -0.04 1.79 1.59 2d9nA12 LYS 78 HG2 0.02 0.14 -0.11 -0.04 1.46 1.46 2d9nA12 LYS 78 HG3 0.04 -0.14 -0.03 -0.04 1.46 1.29 2d9nA12 LYS 78 HD2 0.03 -0.08 -0.01 -0.04 1.69 1.59 2d9nA12 LYS 78 HD3 0.01 0.13 -0.27 -0.04 1.68 1.51 2d9nA12 LYS 78 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 2d9nA12 LYS 78 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 2d9nA12 GLY 79 H 0.25 0.01 -0.02 -0.55 8.43 8.13 2d9nA12 GLY 79 HA2 0.07 0.08 0.37 -0.51 4.01 4.02 2d9nA12 GLY 79 HA3 0.04 0.14 0.33 -0.51 4.01 4.01 2d9nA12 ASP 80 H -0.05 0.46 0.54 -0.55 8.40 8.80 2d9nA12 ASP 80 HA -0.15 0.18 0.78 -0.75 4.63 4.69 2d9nA12 ASP 80 HB2 -0.04 0.03 0.11 -0.04 2.71 2.77 2d9nA12 ASP 80 HB3 -0.06 0.02 0.13 -0.04 2.70 2.76 2d9nA12 GLN 81 H -0.07 0.42 -0.21 -0.55 8.47 8.06 2d9nA12 GLN 81 HA -0.05 0.21 0.73 -0.75 4.36 4.49 2d9nA12 GLN 81 HB2 -0.02 -0.09 0.17 -0.04 2.15 2.17 2d9nA12 GLN 81 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.98 2d9nA12 GLN 81 HG2 -0.02 0.02 0.06 -0.04 2.40 2.42 2d9nA12 GLN 81 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.37 2d9nA12 GLN 81 HE21 -0.02 0.01 0.02 -0.04 6.97 6.93 2d9nA12 GLN 81 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.63 2d9nA12 CYS 82 H -0.12 -0.13 -0.47 -0.55 8.50 7.23 2d9nA12 CYS 82 HA 0.01 0.02 0.30 -0.75 4.58 4.15 2d9nA12 CYS 82 HB2 -0.07 -0.20 0.02 -0.04 2.97 2.68 2d9nA12 CYS 82 HB3 -0.28 0.29 -0.08 -0.04 2.97 2.86 2d9nA12 GLU 83 H 0.08 0.01 0.16 -0.55 8.60 8.30 2d9nA12 GLU 83 HA -0.15 0.27 0.81 -0.75 4.29 4.46 2d9nA12 GLU 83 HB2 -0.41 0.08 0.11 -0.04 2.09 1.83 2d9nA12 GLU 83 HB3 -0.14 0.05 0.04 -0.04 1.99 1.91 2d9nA12 GLU 83 HG2 0.03 -0.03 0.05 -0.04 2.34 2.35 2d9nA12 GLU 83 HG3 0.10 -0.09 0.04 -0.04 2.34 2.36 2d9nA12 PHE 84 H 0.15 -0.11 -0.01 -0.55 8.34 7.81 2d9nA12 PHE 84 HA -0.00 0.30 1.01 -0.75 4.62 5.17 2d9nA12 PHE 84 HB2 0.11 -0.24 0.06 -0.04 3.15 3.04 2d9nA12 PHE 84 HB3 0.06 0.25 0.06 -0.04 3.06 3.39 2d9nA12 PHE 84 HD2 0.05 -0.05 -0.06 -0.04 7.28 7.17 2d9nA12 PHE 84 HE2 0.04 0.02 -0.03 -0.04 7.38 7.36 2d9nA12 PHE 84 HZ 0.03 0.01 -0.03 -0.04 7.32 7.30 2d9nA12 LEU 85 H 0.17 0.97 0.44 -0.55 8.37 9.41 2d9nA12 LEU 85 HA -0.06 0.03 0.55 -0.75 4.35 4.11 2d9nA12 LEU 85 HB2 0.03 0.21 0.00 -0.04 1.64 1.84 2d9nA12 LEU 85 HB3 -0.06 -0.16 0.04 -0.04 1.64 1.42 2d9nA12 LEU 85 HG -0.01 -0.08 -0.08 -0.04 1.64 1.43 2d9nA12 LEU 85 HD13 0.01 -0.04 -0.25 -0.04 0.93 0.62 2d9nA12 LEU 85 HD23 -0.05 -0.04 -0.04 -0.04 0.89 0.73 2d9nA12 HIS 86 H -0.20 0.20 0.18 -0.55 8.41 8.04 2d9nA12 HIS 86 HA -1.18 0.13 0.82 -0.75 4.63 3.65 2d9nA12 HIS 86 HB2 -0.48 0.08 0.14 -0.04 3.26 2.95 2d9nA12 HIS 86 HB3 -1.20 0.01 0.21 -0.04 3.20 2.17 2d9nA12 HIS 86 HD2 -0.14 0.08 -0.45 -0.04 6.97 6.42 2d9nA12 HIS 86 HE1 0.08 -0.35 0.07 -0.04 7.75 7.50 2d9nA12 GLU 87 H -0.30 0.11 -0.26 -0.55 8.60 7.60 2d9nA12 GLU 87 HA -0.13 0.20 0.92 -0.75 4.29 4.53 2d9nA12 GLU 87 HB2 0.01 0.06 -0.05 -0.04 2.09 2.07 2d9nA12 GLU 87 HB3 -0.10 -0.01 -0.09 -0.04 1.99 1.76 2d9nA12 GLU 87 HG2 -0.08 -0.08 0.00 -0.04 2.34 2.15 2d9nA12 GLU 87 HG3 -0.02 0.01 -0.21 -0.04 2.34 2.08 2d9nA12 TYR 88 H 0.39 0.16 0.07 -0.55 8.29 8.36 2d9nA12 TYR 88 HA 0.19 0.11 0.50 -0.75 4.56 4.61 2d9nA12 TYR 88 HB2 0.29 0.00 0.10 -0.04 3.06 3.41 2d9nA12 TYR 88 HB3 0.11 -0.01 0.14 -0.04 2.98 3.18 2d9nA12 TYR 88 HD2 0.06 -0.03 -0.17 -0.04 7.15 6.97 2d9nA12 TYR 88 HE2 -0.07 0.03 -0.05 -0.04 6.85 6.72 2d9nA12 ASP 89 H -0.06 0.33 0.18 -0.55 8.40 8.30 2d9nA12 ASP 89 HA 0.09 0.20 0.91 -0.75 4.63 5.08 2d9nA12 ASP 89 HB2 0.03 0.12 -0.15 -0.04 2.71 2.67 2d9nA12 ASP 89 HB3 0.02 -0.17 -0.01 -0.04 2.70 2.50 2d9nA12 MET 90 H 0.06 0.17 0.13 -0.55 8.47 8.29 2d9nA12 MET 90 HA 0.04 0.24 0.51 -0.75 4.52 4.55 2d9nA12 MET 90 HB2 0.05 -0.05 0.10 -0.04 2.15 2.20 2d9nA12 MET 90 HB3 0.04 0.04 0.00 -0.04 2.03 2.07 2d9nA12 MET 90 HG2 0.10 0.01 -0.09 -0.04 2.63 2.60 2d9nA12 MET 90 HG3 0.05 -0.01 -0.02 -0.04 2.56 2.55 2d9nA12 MET 90 HE3 0.04 -0.00 -0.17 -0.04 2.10 1.93 2d9nA12 THR 91 H 0.03 -0.10 -0.14 -0.55 8.28 7.52 2d9nA12 THR 91 HA 0.04 0.28 0.88 -0.75 4.39 4.83 2d9nA12 THR 91 HB 0.03 0.05 0.03 -0.04 4.32 4.39 2d9nA12 THR 91 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 2d9nA12 LYS 92 H 0.02 -0.12 -0.07 -0.55 8.42 7.70 2d9nA12 LYS 92 HA 0.03 0.15 0.56 -0.75 4.32 4.31 2d9nA12 LYS 92 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 2d9nA12 LYS 92 HB3 0.02 0.13 0.16 -0.04 1.79 2.06 2d9nA12 LYS 92 HG2 0.02 -0.14 -0.00 -0.04 1.46 1.29 2d9nA12 LYS 92 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.40 2d9nA12 LYS 92 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.59 2d9nA12 LYS 92 HD3 0.01 0.04 -0.02 -0.04 1.68 1.66 2d9nA12 LYS 92 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2d9nA12 LYS 92 HE3 0.02 0.08 -0.18 -0.04 2.99 2.87 2d9nA12 MET 93 H 0.03 0.05 -1.16 -0.55 8.47 6.84 2d9nA12 MET 93 HA 0.03 0.11 0.98 -0.75 4.52 4.89 2d9nA12 MET 93 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.14 2d9nA12 MET 93 HB3 -0.09 0.09 -0.00 -0.04 2.03 1.99 2d9nA12 MET 93 HG2 0.02 -0.14 -0.26 -0.04 2.63 2.21 2d9nA12 MET 93 HG3 0.10 -0.05 -0.39 -0.04 2.56 2.18 2d9nA12 MET 93 HE3 -0.31 -0.00 -0.04 -0.04 2.10 1.71 2d9nA12 PRO 94 HA 0.07 0.02 0.45 -0.51 4.44 4.46 2d9nA12 PRO 94 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 2d9nA12 PRO 94 HB3 0.05 0.01 0.10 -0.04 2.02 2.13 2d9nA12 PRO 94 HG2 0.26 0.01 0.15 -0.04 2.03 2.42 2d9nA12 PRO 94 HG3 0.08 0.02 0.12 -0.04 2.03 2.21 2d9nA12 PRO 94 HD2 0.11 0.10 0.26 -0.04 3.68 4.11 2d9nA12 PRO 94 HD3 0.08 0.05 0.27 -0.04 3.65 4.01 2d9nA12 GLU 95 H 0.06 0.11 0.16 -0.55 8.60 8.38 2d9nA12 GLU 95 HA 0.14 -0.06 0.38 -0.75 4.29 4.00 2d9nA12 GLU 95 HB2 0.06 0.00 -0.05 -0.04 2.09 2.07 2d9nA12 GLU 95 HB3 0.11 0.03 0.09 -0.04 1.99 2.18 2d9nA12 GLU 95 HG2 0.08 0.03 -0.01 -0.04 2.34 2.40 2d9nA12 GLU 95 HG3 0.08 0.05 0.07 -0.04 2.34 2.50 2d9nA12 CYS 96 H 0.13 0.53 0.21 -0.55 8.50 8.83 2d9nA12 CYS 96 HA -0.54 0.08 0.49 -0.75 4.58 3.86 2d9nA12 CYS 96 HB2 0.25 0.12 -0.04 -0.04 2.97 3.25 2d9nA12 CYS 96 HB3 0.36 -0.04 0.14 -0.04 2.97 3.39 2d9nA12 TYR 97 H -0.40 0.27 0.22 -0.55 8.29 7.84 2d9nA12 TYR 97 HA -0.15 0.14 0.26 -0.75 4.56 4.05 2d9nA12 TYR 97 HB2 -0.28 0.10 0.11 -0.04 3.06 2.94 2d9nA12 TYR 97 HB3 -0.50 -0.05 0.15 -0.04 2.98 2.53 2d9nA12 TYR 97 HD2 -0.38 0.01 0.04 -0.04 7.15 6.78 2d9nA12 TYR 97 HE2 -0.12 0.02 -0.01 -0.04 6.85 6.69 2d9nA12 PHE 98 H -0.22 0.07 -0.34 -0.55 8.34 7.30 2d9nA12 PHE 98 HA -0.16 0.12 0.53 -0.75 4.62 4.35 2d9nA12 PHE 98 HB2 0.02 -0.10 0.11 -0.04 3.15 3.14 2d9nA12 PHE 98 HB3 -0.06 0.18 0.03 -0.04 3.06 3.16 2d9nA12 PHE 98 HD2 -0.23 -0.01 0.04 -0.04 7.28 7.04 2d9nA12 PHE 98 HE2 -0.09 0.03 0.00 -0.04 7.38 7.29 2d9nA12 PHE 98 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 2d9nA12 TYR 99 H 0.37 0.11 -0.07 -0.55 8.29 8.16 2d9nA12 TYR 99 HA 0.04 -0.17 0.28 -0.75 4.56 3.95 2d9nA12 TYR 99 HB2 0.04 -0.08 0.03 -0.04 3.06 3.01 2d9nA12 TYR 99 HB3 0.18 0.13 0.01 -0.04 2.98 3.25 2d9nA12 TYR 99 HD2 -0.21 0.01 -0.06 -0.04 7.15 6.85 2d9nA12 TYR 99 HE2 -0.12 -0.01 -0.38 -0.04 6.85 6.30 2d9nA12 SER 100 H 0.14 0.17 -1.03 -0.55 8.46 7.20 2d9nA12 SER 100 HA 0.11 0.14 0.59 -0.75 4.49 4.57 2d9nA12 SER 100 HB2 0.10 -0.12 -0.21 -0.04 3.95 3.68 2d9nA12 SER 100 HB3 0.08 -0.01 -0.16 -0.04 3.93 3.80 2d9nA12 LYS 101 H 0.03 0.24 -0.05 -0.55 8.42 8.08 2d9nA12 LYS 101 HA -0.08 0.16 0.86 -0.75 4.32 4.51 2d9nA12 LYS 101 HB2 0.09 0.07 0.16 -0.04 1.87 2.16 2d9nA12 LYS 101 HB3 -0.34 -0.16 0.27 -0.04 1.79 1.53 2d9nA12 LYS 101 HG2 -0.14 0.02 0.05 -0.04 1.46 1.35 2d9nA12 LYS 101 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 2d9nA12 LYS 101 HD2 -1.78 -0.05 -0.12 -0.04 1.69 -0.31 2d9nA12 LYS 101 HD3 -0.56 0.04 -0.27 -0.04 1.68 0.85 2d9nA12 LYS 101 HE2 -0.21 0.00 -0.02 -0.04 2.99 2.72 2d9nA12 LYS 101 HE3 -0.40 -0.03 -0.03 -0.04 2.99 2.49 2d9nA12 PHE 102 H 0.14 0.23 0.33 -0.55 8.34 8.49 2d9nA12 PHE 102 HA -0.05 0.13 0.56 -0.75 4.62 4.51 2d9nA12 PHE 102 HB2 -0.04 -0.09 0.06 -0.04 3.15 3.03 2d9nA12 PHE 102 HB3 -0.05 0.01 0.04 -0.04 3.06 3.01 2d9nA12 PHE 102 HD2 -0.07 -0.00 0.11 -0.04 7.28 7.28 2d9nA12 PHE 102 HE2 -0.15 -0.01 -0.00 -0.04 7.38 7.18 2d9nA12 PHE 102 HZ 0.09 -0.00 -0.01 -0.04 7.32 7.36 2d9nA12 GLY 103 H 0.02 0.47 -0.07 -0.55 8.43 8.31 2d9nA12 GLY 103 HA2 -0.50 0.26 0.31 -0.51 4.01 3.57 2d9nA12 GLY 103 HA3 -0.27 0.13 0.44 -0.51 4.01 3.80 2d9nA12 GLU 104 H -0.08 0.03 -0.35 -0.55 8.60 7.66 2d9nA12 GLU 104 HA -0.18 0.14 0.63 -0.75 4.29 4.13 2d9nA12 GLU 104 HB2 -0.08 -0.07 -0.04 -0.04 2.09 1.86 2d9nA12 GLU 104 HB3 -0.08 -0.00 -0.05 -0.04 1.99 1.82 2d9nA12 GLU 104 HG2 -0.12 0.32 -0.42 -0.04 2.34 2.07 2d9nA12 GLU 104 HG3 -0.03 0.07 -0.66 -0.04 2.34 1.68 2d9nA12 CYS 105 H 0.10 0.32 0.02 -0.55 8.50 8.40 2d9nA12 CYS 105 HA -0.02 0.14 0.83 -0.75 4.58 4.77 2d9nA12 CYS 105 HB2 0.27 -0.11 -0.17 -0.04 2.97 2.92 2d9nA12 CYS 105 HB3 -0.01 0.10 0.08 -0.04 2.97 3.10 2d9nA12 SER 106 H -0.03 0.19 0.02 -0.55 8.46 8.10 2d9nA12 SER 106 HA 0.03 0.23 0.68 -0.75 4.49 4.67 2d9nA12 SER 106 HB2 -0.01 0.03 0.18 -0.04 3.95 4.11 2d9nA12 SER 106 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 2d9nA12 ASN 107 H 0.14 0.20 -0.70 -0.55 8.53 7.63 2d9nA12 ASN 107 HA 0.04 0.17 0.91 -0.75 4.76 5.12 2d9nA12 ASN 107 HB2 0.16 -0.02 0.03 -0.04 2.88 3.01 2d9nA12 ASN 107 HB3 0.07 -0.00 -0.13 -0.04 2.79 2.69 2d9nA12 ASN 107 HD21 0.12 -0.01 -0.05 -0.04 7.03 7.05 2d9nA12 ASN 107 HD22 0.07 0.04 -0.05 -0.04 7.74 7.76 2d9nA12 LYS 108 H 0.03 0.21 0.09 -0.55 8.42 8.19 2d9nA12 LYS 108 HA 0.04 0.16 0.50 -0.75 4.32 4.27 2d9nA12 LYS 108 HB2 0.01 0.05 0.04 -0.04 1.87 1.93 2d9nA12 LYS 108 HB3 0.02 0.03 0.06 -0.04 1.79 1.86 2d9nA12 LYS 108 HG2 0.01 -0.13 0.14 -0.04 1.46 1.44 2d9nA12 LYS 108 HG3 0.00 0.05 -0.08 -0.04 1.46 1.40 2d9nA12 LYS 108 HD2 0.00 0.02 0.00 -0.04 1.69 1.68 2d9nA12 LYS 108 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 2d9nA12 LYS 108 HE2 0.00 -0.01 0.03 -0.04 2.99 2.96 2d9nA12 LYS 108 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 2d9nA12 GLU 109 H 0.01 0.02 -0.12 -0.55 8.60 7.97 2d9nA12 GLU 109 HA -0.02 0.27 0.73 -0.75 4.29 4.52 2d9nA12 GLU 109 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.09 2d9nA12 GLU 109 HB3 -0.02 0.04 0.16 -0.04 1.99 2.13 2d9nA12 GLU 109 HG2 -0.01 -0.05 -0.20 -0.04 2.34 2.05 2d9nA12 GLU 109 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.28 2d9nA12 CYS 110 H -0.03 0.30 -0.73 -0.55 8.50 7.50 2d9nA12 CYS 110 HA 0.01 0.09 0.51 -0.75 4.58 4.44 2d9nA12 CYS 110 HB2 -0.00 0.07 0.00 -0.04 2.97 3.00 2d9nA12 CYS 110 HB3 -0.30 0.11 0.06 -0.04 2.97 2.80 2d9nA12 PRO 111 HA -0.04 0.10 0.32 -0.51 4.44 4.31 2d9nA12 PRO 111 HB2 -0.10 0.02 0.05 -0.04 2.28 2.21 2d9nA12 PRO 111 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 2d9nA12 PRO 111 HG2 -0.38 -0.00 -0.03 -0.04 2.03 1.58 2d9nA12 PRO 111 HG3 -0.10 0.03 0.06 -0.04 2.03 1.99 2d9nA12 PRO 111 HD2 -0.00 -0.03 0.21 -0.04 3.68 3.82 2d9nA12 PRO 111 HD3 -0.04 0.36 0.31 -0.04 3.65 4.24 2d9nA12 PHE 112 H -0.00 -0.10 -0.90 -0.55 8.34 6.78 2d9nA12 PHE 112 HA 0.00 0.27 0.69 -0.75 4.62 4.83 2d9nA12 PHE 112 HB2 -0.00 -0.09 -0.06 -0.04 3.15 2.96 2d9nA12 PHE 112 HB3 0.04 -0.07 -0.03 -0.04 3.06 2.95 2d9nA12 PHE 112 HD2 0.06 0.07 -0.03 -0.04 7.28 7.33 2d9nA12 PHE 112 HE2 0.04 0.01 0.01 -0.04 7.38 7.39 2d9nA12 PHE 112 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.28 2d9nA12 LEU 113 H 0.25 0.12 0.08 -0.55 8.37 8.27 2d9nA12 LEU 113 HA 0.02 0.19 0.65 -0.75 4.35 4.46 2d9nA12 LEU 113 HB2 0.11 -0.17 0.16 -0.04 1.64 1.69 2d9nA12 LEU 113 HB3 0.07 0.04 -0.03 -0.04 1.64 1.68 2d9nA12 LEU 113 HG 0.06 0.03 -0.03 -0.04 1.64 1.66 2d9nA12 LEU 113 HD13 0.12 0.00 -0.14 -0.04 0.93 0.88 2d9nA12 LEU 113 HD23 0.06 0.02 0.06 -0.04 0.89 0.99 2d9nA12 HIS 114 H 0.01 0.25 0.10 -0.55 8.41 8.22 2d9nA12 HIS 114 HA -0.24 0.10 0.89 -0.75 4.63 4.62 2d9nA12 HIS 114 HB2 -0.22 0.05 0.16 -0.04 3.26 3.21 2d9nA12 HIS 114 HB3 -0.72 0.02 0.04 -0.04 3.20 2.50 2d9nA12 HIS 114 HD2 -0.02 0.05 -0.11 -0.04 6.97 6.85 2d9nA12 HIS 114 HE1 0.02 0.03 0.01 -0.04 7.75 7.76 2d9nA12 ILE 115 H 0.20 0.21 -0.05 -0.55 8.25 8.06 2d9nA12 ILE 115 HA 0.08 0.15 0.89 -0.75 4.18 4.55 2d9nA12 ILE 115 HB 0.14 0.02 -0.07 -0.04 1.89 1.94 2d9nA12 ILE 115 HG12 0.06 0.07 -0.13 -0.04 1.49 1.45 2d9nA12 ILE 115 HG13 0.08 -0.19 -0.37 -0.04 1.21 0.69 2d9nA12 ILE 115 HG23 0.08 0.07 -0.10 -0.04 0.93 0.93 2d9nA12 ILE 115 HD13 0.07 0.01 -0.09 -0.04 0.88 0.83 2d9nA12 ASP 116 H 0.11 0.13 0.12 -0.55 8.40 8.21 2d9nA12 ASP 116 HA 0.22 0.16 0.42 -0.75 4.63 4.68 2d9nA12 ASP 116 HB2 0.07 0.07 0.14 -0.04 2.71 2.95 2d9nA12 ASP 116 HB3 0.04 -0.11 0.08 -0.04 2.70 2.67 2d9nA12 PRO 117 HA 0.02 0.19 0.38 -0.51 4.44 4.52 2d9nA12 PRO 117 HB2 -0.03 0.00 0.07 -0.04 2.28 2.29 2d9nA12 PRO 117 HB3 -0.08 0.14 0.07 -0.04 2.02 2.11 2d9nA12 PRO 117 HG2 -0.03 -0.03 0.01 -0.04 2.03 1.94 2d9nA12 PRO 117 HG3 -0.13 0.14 0.11 -0.04 2.03 2.11 2d9nA12 PRO 117 HD2 0.00 0.01 0.23 -0.04 3.68 3.88 2d9nA12 PRO 117 HD3 -0.15 0.24 0.24 -0.04 3.65 3.95 2d9nA12 GLU 118 H 0.04 -0.00 -0.80 -0.55 8.60 7.29 2d9nA12 GLU 118 HA 0.07 0.20 0.85 -0.75 4.29 4.66 2d9nA12 GLU 118 HB2 0.03 -0.00 -0.02 -0.04 2.09 2.05 2d9nA12 GLU 118 HB3 0.07 0.01 0.08 -0.04 1.99 2.12 2d9nA12 GLU 118 HG2 0.03 0.07 -0.14 -0.04 2.34 2.27 2d9nA12 GLU 118 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.23 2d9nA12 SER 119 H 0.06 0.36 -0.20 -0.55 8.46 8.14 2d9nA12 SER 119 HA 0.16 0.19 0.73 -0.75 4.49 4.81 2d9nA12 SER 119 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 2d9nA12 SER 119 HB3 -0.03 -0.11 -0.00 -0.04 3.93 3.75 2d9nA12 LYS 120 H 0.11 -0.07 -0.57 -0.55 8.42 7.33 2d9nA12 LYS 120 HA 0.09 0.21 0.81 -0.75 4.32 4.68 2d9nA12 LYS 120 HB2 0.06 0.02 -0.08 -0.04 1.87 1.83 2d9nA12 LYS 120 HB3 0.05 -0.03 -0.02 -0.04 1.79 1.76 2d9nA12 LYS 120 HG2 0.07 -0.04 -0.10 -0.04 1.46 1.36 2d9nA12 LYS 120 HG3 0.08 -0.01 -0.48 -0.04 1.46 1.02 2d9nA12 LYS 120 HD2 0.05 0.02 -0.07 -0.04 1.69 1.65 2d9nA12 LYS 120 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.63 2d9nA12 LYS 120 HE2 0.12 -0.15 -0.14 -0.04 2.99 2.78 2d9nA12 LYS 120 HE3 0.11 0.05 -0.42 -0.04 2.99 2.70 2d9nA12 ILE 121 H 0.11 -0.12 -0.13 -0.55 8.25 7.56 2d9nA12 ILE 121 HA 0.04 -0.01 0.35 -0.75 4.18 3.80 2d9nA12 ILE 121 HB 0.10 0.08 0.03 -0.04 1.89 2.07 2d9nA12 ILE 121 HG12 0.05 -0.03 0.08 -0.04 1.49 1.54 2d9nA12 ILE 121 HG13 0.04 0.02 0.09 -0.04 1.21 1.32 2d9nA12 ILE 121 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.79 2d9nA12 ILE 121 HD13 0.08 0.11 0.11 -0.04 0.88 1.14 2d9nA12 LYS 122 H 0.01 -0.01 0.18 -0.55 8.42 8.04 2d9nA12 LYS 122 HA 0.00 0.25 0.59 -0.75 4.32 4.41 2d9nA12 LYS 122 HB2 0.00 0.01 0.12 -0.04 1.87 1.97 2d9nA12 LYS 122 HB3 -0.01 -0.14 0.16 -0.04 1.79 1.76 2d9nA12 LYS 122 HG2 -0.01 0.07 0.02 -0.04 1.46 1.50 2d9nA12 LYS 122 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 2d9nA12 LYS 122 HD2 -0.02 -0.07 -0.07 -0.04 1.69 1.49 2d9nA12 LYS 122 HD3 -0.03 0.11 -0.60 -0.04 1.68 1.12 2d9nA12 LYS 122 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.83 2d9nA12 LYS 122 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.90 2d9nA12 ASP 123 H -0.02 -0.05 0.07 -0.55 8.40 7.85 2d9nA12 ASP 123 HA -0.06 0.02 0.32 -0.75 4.63 4.15 2d9nA12 ASP 123 HB2 -0.03 -0.10 0.14 -0.04 2.71 2.68 2d9nA12 ASP 123 HB3 -0.06 0.04 0.00 -0.04 2.70 2.64 2d9nA12 CYS 124 H -0.09 -0.08 -0.18 -0.55 8.50 7.61 2d9nA12 CYS 124 HA -0.37 0.00 0.31 -0.75 4.58 3.76 2d9nA12 CYS 124 HB2 -0.09 0.06 -0.04 -0.04 2.97 2.85 2d9nA12 CYS 124 HB3 -1.16 -0.06 0.02 -0.04 2.97 1.74 2d9nA12 PRO 125 HA -0.29 0.14 0.40 -0.51 4.44 4.18 2d9nA12 PRO 125 HB2 -0.43 -0.00 0.08 -0.04 2.28 1.89 2d9nA12 PRO 125 HB3 -0.38 0.01 0.13 -0.04 2.02 1.74 2d9nA12 PRO 125 HG2 -2.95 0.03 -0.01 -0.04 2.03 -0.93 2d9nA12 PRO 125 HG3 -0.79 0.00 0.07 -0.04 2.03 1.27 2d9nA12 PRO 125 HD2 -1.49 0.04 0.19 -0.04 3.68 2.38 2d9nA12 PRO 125 HD3 -0.60 0.11 0.17 -0.04 3.65 3.29 2d9nA12 TRP 126 H -0.78 -0.03 -0.87 -0.55 7.97 5.74 2d9nA12 TRP 126 HA 0.01 0.02 0.64 -0.75 4.62 4.53 2d9nA12 TRP 126 HB2 0.01 0.05 -0.03 -0.04 3.23 3.22 2d9nA12 TRP 126 HB3 0.02 0.00 -0.00 -0.04 3.23 3.21 2d9nA12 TRP 126 HD1 0.01 0.13 0.05 -0.04 7.22 7.37 2d9nA12 TRP 126 HE1 0.01 -0.03 0.01 -0.04 10.20 10.15 2d9nA12 TRP 126 HE3 0.01 0.10 -0.22 -0.04 7.59 7.44 2d9nA12 TRP 126 HZ2 0.01 -0.03 -0.00 -0.04 7.44 7.38 2d9nA12 TRP 126 HZ3 0.01 0.02 -0.05 -0.04 7.13 7.07 2d9nA12 TRP 126 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 2d9nA12 SER 127 H 0.20 0.16 0.27 -0.55 8.46 8.55 2d9nA12 SER 127 HA 0.10 0.21 0.63 -0.75 4.49 4.68 2d9nA12 SER 127 HB2 0.05 -0.06 -0.06 -0.04 3.95 3.84 2d9nA12 SER 127 HB3 0.04 -0.12 0.06 -0.04 3.93 3.87 2d9nA12 GLY 128 H 0.06 0.15 0.13 -0.55 8.43 8.23 2d9nA12 GLY 128 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 2d9nA12 GLY 128 HA3 0.05 0.02 0.40 -0.51 4.01 3.97 2d9nA12 PRO 129 HA 0.04 0.14 0.38 -0.51 4.44 4.50 2d9nA12 PRO 129 HB2 0.03 0.03 0.07 -0.04 2.28 2.37 2d9nA12 PRO 129 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2d9nA12 PRO 129 HG2 0.03 0.04 0.01 -0.04 2.03 2.07 2d9nA12 PRO 129 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 2d9nA12 PRO 129 HD2 0.04 0.09 0.24 -0.04 3.68 4.00 2d9nA12 PRO 129 HD3 0.04 0.13 0.19 -0.04 3.65 3.96 2d9nA12 SER 130 H 0.05 0.07 -0.61 -0.55 8.46 7.42 2d9nA12 SER 130 HA 0.04 0.05 0.44 -0.75 4.49 4.27 2d9nA12 SER 130 HB2 0.05 -0.07 0.06 -0.04 3.95 3.95 2d9nA12 SER 130 HB3 0.07 0.14 0.14 -0.04 3.93 4.23 2d9nA12 SER 131 H 0.10 0.42 0.01 -0.55 8.46 8.44 2d9nA12 SER 131 HA 0.14 -0.02 0.34 -0.75 4.49 4.19 2d9nA12 SER 131 HB2 0.10 -0.06 0.00 -0.04 3.95 3.95 2d9nA12 SER 131 HB3 0.25 -0.15 0.19 -0.04 3.93 4.18 2d9nA12 GLY 132 H 0.03 0.12 -0.66 -0.55 8.43 7.38 2d9nA12 GLY 132 HA2 -0.00 0.12 0.09 -0.51 4.01 3.70 2d9nA12 GLY 132 HA3 -0.04 0.11 0.46 -0.51 4.01 4.02