============================================================================= 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 -10.433 -10.667 11.957 -99.200 -91.000 TRP 16 1.040 -12.609 -14.733 3.428 -99.200 -91.000 TRP6 16 1.020 -10.804 -14.262 1.983 -99.200 -91.000 PHE 29 1.000 -9.525 -4.461 7.539 -99.200 -91.000 HIS 31 0.900 -14.639 -11.188 4.001 -99.200 -91.000 TYR 33 0.840 -4.362 -15.047 -1.193 -99.200 -91.000 TYR 42 0.840 6.430 -9.600 10.578 -99.200 -91.000 PHE 43 1.000 8.474 -13.643 8.376 -99.200 -91.000 TYR 44 0.840 12.242 -8.617 0.243 -99.200 -91.000 PHE 47 1.000 12.351 -9.440 11.015 -99.200 -91.000 PHE 57 1.000 1.883 -12.382 3.370 -99.200 -91.000 HIS 59 0.900 9.569 -11.840 -1.031 -99.200 -91.000 TRP 71 1.040 12.796 7.586 -5.635 -99.200 -91.000 TRP6 71 1.020 13.422 9.131 -7.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9nA11 GLY 56 HA2 -0.02 -0.06 0.18 -0.51 4.01 3.60 2d9nA11 GLY 56 HA3 -0.02 0.04 0.25 -0.51 4.01 3.77 2d9nA11 SER 57 H -0.01 0.22 0.03 -0.55 8.46 8.15 2d9nA11 SER 57 HA -0.01 0.20 0.86 -0.75 4.49 4.79 2d9nA11 SER 57 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 2d9nA11 SER 57 HB3 -0.01 0.00 0.17 -0.04 3.93 4.05 2d9nA11 SER 58 H -0.02 0.03 -0.33 -0.55 8.46 7.60 2d9nA11 SER 58 HA -0.01 0.25 0.90 -0.75 4.49 4.88 2d9nA11 SER 58 HB2 -0.02 -0.04 -0.02 -0.04 3.95 3.82 2d9nA11 SER 58 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.90 2d9nA11 GLY 59 H -0.02 -0.09 0.03 -0.55 8.43 7.81 2d9nA11 GLY 59 HA2 -0.01 0.05 0.21 -0.51 4.01 3.75 2d9nA11 GLY 59 HA3 -0.01 0.25 0.93 -0.51 4.01 4.68 2d9nA11 SER 60 H -0.02 0.06 0.09 -0.55 8.46 8.05 2d9nA11 SER 60 HA -0.03 0.16 0.97 -0.75 4.49 4.83 2d9nA11 SER 60 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.98 2d9nA11 SER 60 HB3 -0.05 0.11 -0.03 -0.04 3.93 3.93 2d9nA11 SER 61 H -0.02 0.12 0.13 -0.55 8.46 8.13 2d9nA11 SER 61 HA -0.02 0.22 0.84 -0.75 4.49 4.78 2d9nA11 SER 61 HB2 -0.01 0.02 -0.04 -0.04 3.95 3.88 2d9nA11 SER 61 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.93 2d9nA11 GLY 62 H -0.03 -0.02 0.13 -0.55 8.43 7.97 2d9nA11 GLY 62 HA2 -0.02 0.02 0.52 -0.51 4.01 4.02 2d9nA11 GLY 62 HA3 -0.04 0.03 0.36 -0.51 4.01 3.86 2d9nA11 GLU 63 H -0.03 0.09 0.25 -0.55 8.60 8.36 2d9nA11 GLU 63 HA -0.09 0.24 0.67 -0.75 4.29 4.36 2d9nA11 GLU 63 HB2 -0.04 -0.13 0.19 -0.04 2.09 2.07 2d9nA11 GLU 63 HB3 -0.04 0.14 0.08 -0.04 1.99 2.14 2d9nA11 GLU 63 HG2 -0.02 0.11 0.16 -0.04 2.34 2.55 2d9nA11 GLU 63 HG3 -0.01 -0.22 0.01 -0.04 2.34 2.07 2d9nA11 LYS 64 H -0.07 0.17 0.12 -0.55 8.42 8.08 2d9nA11 LYS 64 HA -0.13 0.27 0.61 -0.75 4.32 4.32 2d9nA11 LYS 64 HB2 -0.05 -0.02 -0.07 -0.04 1.87 1.69 2d9nA11 LYS 64 HB3 -0.04 -0.13 -0.23 -0.04 1.79 1.35 2d9nA11 LYS 64 HG2 -0.14 0.24 -0.28 -0.04 1.46 1.24 2d9nA11 LYS 64 HG3 -0.09 -0.07 0.02 -0.04 1.46 1.28 2d9nA11 LYS 64 HD2 -0.09 0.05 -0.11 -0.04 1.69 1.50 2d9nA11 LYS 64 HD3 -0.08 -0.06 -0.12 -0.04 1.68 1.38 2d9nA11 LYS 64 HE2 -0.09 -0.07 -0.75 -0.04 2.99 2.04 2d9nA11 LYS 64 HE3 -0.13 0.17 -0.34 -0.04 2.99 2.65 2d9nA11 THR 65 H -0.01 -0.04 -0.76 -0.55 8.28 6.91 2d9nA11 THR 65 HA 0.02 -0.02 0.28 -0.75 4.39 3.91 2d9nA11 THR 65 HB 0.01 -0.04 0.05 -0.04 4.32 4.30 2d9nA11 THR 65 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 2d9nA11 VAL 66 H 0.12 0.02 -0.72 -0.55 8.24 7.11 2d9nA11 VAL 66 HA 0.11 0.29 0.72 -0.75 4.13 4.49 2d9nA11 VAL 66 HB 0.44 -0.04 0.01 -0.04 2.12 2.49 2d9nA11 VAL 66 HG13 0.08 -0.02 -0.18 -0.04 0.97 0.81 2d9nA11 VAL 66 HG23 0.12 -0.02 -0.12 -0.04 0.95 0.89 2d9nA11 VAL 67 H 0.09 0.19 0.33 -0.55 8.24 8.30 2d9nA11 VAL 67 HA 0.13 0.12 0.78 -0.75 4.13 4.40 2d9nA11 VAL 67 HB 0.06 -0.06 0.17 -0.04 2.12 2.25 2d9nA11 VAL 67 HG13 0.29 0.01 -0.21 -0.04 0.97 1.02 2d9nA11 VAL 67 HG23 0.01 0.05 0.00 -0.04 0.95 0.98 2d9nA11 CYS 68 H 0.24 0.66 0.18 -0.55 8.50 9.04 2d9nA11 CYS 68 HA -0.08 0.00 0.34 -0.75 4.58 4.09 2d9nA11 CYS 68 HB2 0.43 0.15 0.01 -0.04 2.97 3.52 2d9nA11 CYS 68 HB3 0.31 -0.07 0.02 -0.04 2.97 3.19 2d9nA11 LYS 69 H -0.04 0.10 0.20 -0.55 8.42 8.12 2d9nA11 LYS 69 HA -0.01 0.25 0.68 -0.75 4.32 4.48 2d9nA11 LYS 69 HB2 -0.16 0.04 0.09 -0.04 1.87 1.81 2d9nA11 LYS 69 HB3 -0.16 0.09 0.10 -0.04 1.79 1.77 2d9nA11 LYS 69 HG2 -0.23 -0.11 0.11 -0.04 1.46 1.19 2d9nA11 LYS 69 HG3 -0.69 0.03 -0.20 -0.04 1.46 0.55 2d9nA11 LYS 69 HD2 -0.29 0.01 -0.02 -0.04 1.69 1.35 2d9nA11 LYS 69 HD3 -0.21 0.03 -0.01 -0.04 1.68 1.45 2d9nA11 LYS 69 HE2 -0.14 0.03 0.00 -0.04 2.99 2.85 2d9nA11 LYS 69 HE3 -0.23 0.01 0.02 -0.04 2.99 2.75 2d9nA11 HIS 70 H 0.31 -0.02 -0.02 -0.55 8.41 8.14 2d9nA11 HIS 70 HA 0.00 0.24 0.48 -0.75 4.63 4.60 2d9nA11 HIS 70 HB2 0.10 -0.17 -0.02 -0.04 3.26 3.13 2d9nA11 HIS 70 HB3 0.05 0.31 -0.22 -0.04 3.20 3.30 2d9nA11 HIS 70 HD2 0.02 0.11 0.02 -0.04 6.97 7.08 2d9nA11 HIS 70 HE1 -0.03 0.04 0.02 -0.04 7.75 7.74 2d9nA11 TRP 71 H 0.31 0.07 -0.13 -0.55 7.97 7.67 2d9nA11 TRP 71 HA -0.09 -0.03 0.34 -0.75 4.62 4.08 2d9nA11 TRP 71 HB2 -0.71 -0.07 0.08 -0.04 3.23 2.49 2d9nA11 TRP 71 HB3 -0.42 0.02 0.02 -0.04 3.23 2.81 2d9nA11 TRP 71 HD1 -0.17 -0.04 0.05 -0.04 7.22 7.02 2d9nA11 TRP 71 HE1 -0.02 0.01 0.02 -0.04 10.20 10.18 2d9nA11 TRP 71 HE3 -0.09 0.06 -0.15 -0.04 7.59 7.38 2d9nA11 TRP 71 HZ2 0.05 -0.04 0.02 -0.04 7.44 7.43 2d9nA11 TRP 71 HZ3 0.01 0.03 -0.29 -0.04 7.13 6.84 2d9nA11 TRP 71 HH2 0.14 -0.15 -0.19 -0.04 7.19 6.95 2d9nA11 LEU 72 H 0.10 0.10 -0.72 -0.55 8.37 7.30 2d9nA11 LEU 72 HA -0.90 0.05 0.28 -0.75 4.35 3.02 2d9nA11 LEU 72 HB2 -0.06 0.12 -0.03 -0.04 1.64 1.63 2d9nA11 LEU 72 HB3 -0.12 0.00 -0.07 -0.04 1.64 1.41 2d9nA11 LEU 72 HG 0.25 0.17 -0.00 -0.04 1.64 2.01 2d9nA11 LEU 72 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 2d9nA11 LEU 72 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 2d9nA11 ARG 73 H -0.13 0.29 -0.35 -0.55 8.46 7.71 2d9nA11 ARG 73 HA -0.15 0.16 0.71 -0.75 4.34 4.30 2d9nA11 ARG 73 HB2 -0.07 0.04 0.09 -0.04 1.90 1.92 2d9nA11 ARG 73 HB3 -0.06 -0.01 0.15 -0.04 1.80 1.83 2d9nA11 ARG 73 HG2 -0.07 0.02 0.01 -0.04 1.67 1.59 2d9nA11 ARG 73 HG3 -0.07 -0.02 -0.07 -0.04 1.67 1.47 2d9nA11 ARG 73 HD2 -0.05 -0.00 0.02 -0.04 3.22 3.14 2d9nA11 ARG 73 HD3 -0.04 -0.01 0.02 -0.04 3.22 3.15 2d9nA11 GLY 74 H -0.30 0.52 -0.65 -0.55 8.43 7.46 2d9nA11 GLY 74 HA2 -0.12 -0.02 0.36 -0.51 4.01 3.72 2d9nA11 GLY 74 HA3 -0.10 0.05 0.41 -0.51 4.01 3.86 2d9nA11 LEU 75 H 0.02 0.32 -0.33 -0.55 8.37 7.84 2d9nA11 LEU 75 HA 0.05 0.26 0.77 -0.75 4.35 4.66 2d9nA11 LEU 75 HB2 0.10 -0.11 0.02 -0.04 1.64 1.60 2d9nA11 LEU 75 HB3 0.08 -0.04 0.13 -0.04 1.64 1.78 2d9nA11 LEU 75 HG -0.01 0.20 -0.65 -0.04 1.64 1.13 2d9nA11 LEU 75 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 2d9nA11 LEU 75 HD23 0.01 0.02 -0.02 -0.04 0.89 0.86 2d9nA11 CYS 76 H 0.10 0.27 -0.17 -0.55 8.50 8.15 2d9nA11 CYS 76 HA 0.09 0.22 0.84 -0.75 4.58 4.98 2d9nA11 CYS 76 HB2 0.22 -0.16 -0.22 -0.04 2.97 2.77 2d9nA11 CYS 76 HB3 0.24 0.05 0.00 -0.04 2.97 3.22 2d9nA11 LYS 77 H 0.08 0.16 0.10 -0.55 8.42 8.21 2d9nA11 LYS 77 HA 0.10 0.26 0.82 -0.75 4.32 4.75 2d9nA11 LYS 77 HB2 0.05 0.00 0.01 -0.04 1.87 1.89 2d9nA11 LYS 77 HB3 0.05 0.05 0.15 -0.04 1.79 2.00 2d9nA11 LYS 77 HG2 0.04 0.04 -0.07 -0.04 1.46 1.43 2d9nA11 LYS 77 HG3 0.06 0.12 -0.17 -0.04 1.46 1.43 2d9nA11 LYS 77 HD2 0.05 0.09 -0.30 -0.04 1.69 1.49 2d9nA11 LYS 77 HD3 0.06 -0.29 -0.52 -0.04 1.68 0.88 2d9nA11 LYS 77 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 2d9nA11 LYS 77 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 2d9nA11 LYS 78 H 0.14 -0.03 0.00 -0.55 8.42 7.97 2d9nA11 LYS 78 HA 0.03 0.28 0.70 -0.75 4.32 4.57 2d9nA11 LYS 78 HB2 0.06 -0.06 0.08 -0.04 1.87 1.91 2d9nA11 LYS 78 HB3 -0.01 -0.08 -0.16 -0.04 1.79 1.50 2d9nA11 LYS 78 HG2 0.01 0.13 -0.09 -0.04 1.46 1.47 2d9nA11 LYS 78 HG3 0.03 -0.13 -0.00 -0.04 1.46 1.32 2d9nA11 LYS 78 HD2 0.03 -0.11 -0.01 -0.04 1.69 1.56 2d9nA11 LYS 78 HD3 -0.00 0.19 -0.31 -0.04 1.68 1.52 2d9nA11 LYS 78 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2d9nA11 LYS 78 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 2d9nA11 GLY 79 H 0.24 0.01 -0.02 -0.55 8.43 8.11 2d9nA11 GLY 79 HA2 0.09 0.07 0.36 -0.51 4.01 4.02 2d9nA11 GLY 79 HA3 0.03 0.16 0.36 -0.51 4.01 4.05 2d9nA11 ASP 80 H -0.06 0.53 0.47 -0.55 8.40 8.79 2d9nA11 ASP 80 HA -0.16 0.20 0.82 -0.75 4.63 4.74 2d9nA11 ASP 80 HB2 -0.05 0.04 0.10 -0.04 2.71 2.76 2d9nA11 ASP 80 HB3 -0.06 0.03 0.14 -0.04 2.70 2.77 2d9nA11 GLN 81 H -0.08 0.22 -0.32 -0.55 8.47 7.75 2d9nA11 GLN 81 HA -0.06 0.24 0.78 -0.75 4.36 4.57 2d9nA11 GLN 81 HB2 -0.02 -0.13 0.04 -0.04 2.15 2.00 2d9nA11 GLN 81 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 2d9nA11 GLN 81 HG2 -0.03 -0.07 0.01 -0.04 2.40 2.27 2d9nA11 GLN 81 HG3 -0.01 0.03 0.10 -0.04 2.39 2.47 2d9nA11 GLN 81 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 2d9nA11 GLN 81 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63 2d9nA11 CYS 82 H -0.14 -0.08 -0.45 -0.55 8.50 7.28 2d9nA11 CYS 82 HA -0.00 0.04 0.36 -0.75 4.58 4.22 2d9nA11 CYS 82 HB2 -0.08 -0.19 0.02 -0.04 2.97 2.68 2d9nA11 CYS 82 HB3 -0.26 0.29 -0.06 -0.04 2.97 2.91 2d9nA11 GLU 83 H 0.07 0.02 0.15 -0.55 8.60 8.29 2d9nA11 GLU 83 HA -0.15 0.27 0.76 -0.75 4.29 4.41 2d9nA11 GLU 83 HB2 -0.42 0.04 0.07 -0.04 2.09 1.74 2d9nA11 GLU 83 HB3 -0.14 0.07 0.03 -0.04 1.99 1.91 2d9nA11 GLU 83 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 2d9nA11 GLU 83 HG3 0.12 -0.09 0.03 -0.04 2.34 2.37 2d9nA11 PHE 84 H 0.14 -0.09 -0.04 -0.55 8.34 7.78 2d9nA11 PHE 84 HA 0.00 0.27 0.99 -0.75 4.62 5.13 2d9nA11 PHE 84 HB2 0.12 -0.24 0.05 -0.04 3.15 3.04 2d9nA11 PHE 84 HB3 0.07 0.27 0.00 -0.04 3.06 3.37 2d9nA11 PHE 84 HD2 0.05 -0.02 -0.09 -0.04 7.28 7.18 2d9nA11 PHE 84 HE2 0.04 0.00 -0.06 -0.04 7.38 7.32 2d9nA11 PHE 84 HZ 0.04 0.01 -0.05 -0.04 7.32 7.28 2d9nA11 LEU 85 H 0.18 1.01 0.41 -0.55 8.37 9.42 2d9nA11 LEU 85 HA -0.06 0.04 0.51 -0.75 4.35 4.09 2d9nA11 LEU 85 HB2 0.05 0.21 -0.10 -0.04 1.64 1.75 2d9nA11 LEU 85 HB3 -0.04 -0.17 0.01 -0.04 1.64 1.41 2d9nA11 LEU 85 HG -0.01 -0.09 -0.13 -0.04 1.64 1.37 2d9nA11 LEU 85 HD13 0.02 -0.00 -0.24 -0.04 0.93 0.67 2d9nA11 LEU 85 HD23 -0.04 -0.04 -0.05 -0.04 0.89 0.72 2d9nA11 HIS 86 H -0.19 0.20 0.16 -0.55 8.41 8.04 2d9nA11 HIS 86 HA -1.21 0.13 0.83 -0.75 4.63 3.63 2d9nA11 HIS 86 HB2 -0.50 0.08 0.14 -0.04 3.26 2.93 2d9nA11 HIS 86 HB3 -1.27 0.01 0.21 -0.04 3.20 2.10 2d9nA11 HIS 86 HD2 -0.15 0.09 -0.47 -0.04 6.97 6.39 2d9nA11 HIS 86 HE1 0.04 -0.36 0.06 -0.04 7.75 7.45 2d9nA11 GLU 87 H -0.23 0.12 -0.27 -0.55 8.60 7.67 2d9nA11 GLU 87 HA -0.03 0.20 0.92 -0.75 4.29 4.62 2d9nA11 GLU 87 HB2 0.03 0.06 -0.05 -0.04 2.09 2.09 2d9nA11 GLU 87 HB3 -0.07 -0.00 -0.10 -0.04 1.99 1.78 2d9nA11 GLU 87 HG2 -0.05 -0.09 0.02 -0.04 2.34 2.18 2d9nA11 GLU 87 HG3 0.01 0.01 -0.22 -0.04 2.34 2.10 2d9nA11 TYR 88 H 0.41 0.17 0.06 -0.55 8.29 8.38 2d9nA11 TYR 88 HA 0.20 0.09 0.43 -0.75 4.56 4.53 2d9nA11 TYR 88 HB2 0.24 0.00 0.12 -0.04 3.06 3.38 2d9nA11 TYR 88 HB3 0.10 -0.01 0.14 -0.04 2.98 3.17 2d9nA11 TYR 88 HD2 0.04 -0.03 -0.15 -0.04 7.15 6.96 2d9nA11 TYR 88 HE2 -0.09 0.03 -0.04 -0.04 6.85 6.71 2d9nA11 ASP 89 H -0.04 0.30 0.22 -0.55 8.40 8.33 2d9nA11 ASP 89 HA 0.10 0.19 0.92 -0.75 4.63 5.09 2d9nA11 ASP 89 HB2 0.04 0.16 -0.11 -0.04 2.71 2.75 2d9nA11 ASP 89 HB3 0.02 -0.23 0.03 -0.04 2.70 2.48 2d9nA11 MET 90 H 0.06 0.18 0.14 -0.55 8.47 8.30 2d9nA11 MET 90 HA 0.04 0.22 0.49 -0.75 4.52 4.52 2d9nA11 MET 90 HB2 0.05 -0.05 0.11 -0.04 2.15 2.21 2d9nA11 MET 90 HB3 0.04 0.03 -0.00 -0.04 2.03 2.06 2d9nA11 MET 90 HG2 0.09 0.01 -0.07 -0.04 2.63 2.62 2d9nA11 MET 90 HG3 0.05 -0.00 -0.01 -0.04 2.56 2.55 2d9nA11 MET 90 HE3 0.05 -0.00 -0.18 -0.04 2.10 1.92 2d9nA11 THR 91 H 0.03 -0.10 -0.14 -0.55 8.28 7.52 2d9nA11 THR 91 HA 0.04 0.27 0.87 -0.75 4.39 4.82 2d9nA11 THR 91 HB 0.03 0.06 0.02 -0.04 4.32 4.38 2d9nA11 THR 91 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.13 2d9nA11 LYS 92 H 0.03 -0.12 -0.04 -0.55 8.42 7.73 2d9nA11 LYS 92 HA 0.03 0.16 0.58 -0.75 4.32 4.33 2d9nA11 LYS 92 HB2 0.02 -0.08 0.08 -0.04 1.87 1.85 2d9nA11 LYS 92 HB3 0.03 0.22 0.22 -0.04 1.79 2.22 2d9nA11 LYS 92 HG2 0.02 -0.14 0.01 -0.04 1.46 1.31 2d9nA11 LYS 92 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 2d9nA11 LYS 92 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.58 2d9nA11 LYS 92 HD3 0.02 0.11 0.09 -0.04 1.68 1.86 2d9nA11 LYS 92 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2d9nA11 LYS 92 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.87 2d9nA11 MET 93 H 0.03 0.02 -1.15 -0.55 8.47 6.83 2d9nA11 MET 93 HA 0.04 0.04 1.00 -0.75 4.52 4.85 2d9nA11 MET 93 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 2d9nA11 MET 93 HB3 -0.10 0.01 0.04 -0.04 2.03 1.94 2d9nA11 MET 93 HG2 0.02 -0.18 -0.16 -0.04 2.63 2.27 2d9nA11 MET 93 HG3 0.09 -0.01 -0.30 -0.04 2.56 2.30 2d9nA11 MET 93 HE3 -0.28 -0.03 -0.01 -0.04 2.10 1.74 2d9nA11 PRO 94 HA 0.06 0.04 0.44 -0.51 4.44 4.47 2d9nA11 PRO 94 HB2 -0.02 0.10 -0.01 -0.04 2.28 2.31 2d9nA11 PRO 94 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 2d9nA11 PRO 94 HG2 0.22 0.01 0.08 -0.04 2.03 2.29 2d9nA11 PRO 94 HG3 0.05 0.03 0.08 -0.04 2.03 2.16 2d9nA11 PRO 94 HD2 0.10 0.10 0.25 -0.04 3.68 4.10 2d9nA11 PRO 94 HD3 0.07 0.08 0.24 -0.04 3.65 4.00 2d9nA11 GLU 95 H 0.04 0.10 0.14 -0.55 8.60 8.34 2d9nA11 GLU 95 HA 0.13 -0.06 0.51 -0.75 4.29 4.11 2d9nA11 GLU 95 HB2 0.05 0.02 -0.02 -0.04 2.09 2.10 2d9nA11 GLU 95 HB3 0.11 0.07 0.07 -0.04 1.99 2.19 2d9nA11 GLU 95 HG2 0.08 0.01 -0.01 -0.04 2.34 2.37 2d9nA11 GLU 95 HG3 0.08 0.05 0.04 -0.04 2.34 2.47 2d9nA11 CYS 96 H 0.14 0.52 0.21 -0.55 8.50 8.82 2d9nA11 CYS 96 HA -0.54 0.04 0.39 -0.75 4.58 3.72 2d9nA11 CYS 96 HB2 0.28 0.17 -0.03 -0.04 2.97 3.35 2d9nA11 CYS 96 HB3 0.37 -0.10 0.13 -0.04 2.97 3.33 2d9nA11 TYR 97 H -0.44 0.20 0.22 -0.55 8.29 7.73 2d9nA11 TYR 97 HA -0.21 0.16 0.34 -0.75 4.56 4.09 2d9nA11 TYR 97 HB2 -0.31 0.09 0.12 -0.04 3.06 2.91 2d9nA11 TYR 97 HB3 -0.48 -0.04 0.15 -0.04 2.98 2.57 2d9nA11 TYR 97 HD2 -0.51 0.01 0.03 -0.04 7.15 6.64 2d9nA11 TYR 97 HE2 -0.28 0.02 -0.01 -0.04 6.85 6.55 2d9nA11 PHE 98 H -0.07 0.04 -0.33 -0.55 8.34 7.42 2d9nA11 PHE 98 HA -0.22 0.15 0.58 -0.75 4.62 4.38 2d9nA11 PHE 98 HB2 0.09 -0.09 0.09 -0.04 3.15 3.20 2d9nA11 PHE 98 HB3 0.06 0.18 0.02 -0.04 3.06 3.28 2d9nA11 PHE 98 HD2 0.05 -0.02 0.04 -0.04 7.28 7.31 2d9nA11 PHE 98 HE2 0.09 0.03 0.00 -0.04 7.38 7.47 2d9nA11 PHE 98 HZ 0.13 0.04 -0.00 -0.04 7.32 7.45 2d9nA11 TYR 99 H 0.36 0.09 -0.10 -0.55 8.29 8.09 2d9nA11 TYR 99 HA 0.03 -0.12 0.35 -0.75 4.56 4.06 2d9nA11 TYR 99 HB2 0.11 -0.08 0.03 -0.04 3.06 3.08 2d9nA11 TYR 99 HB3 0.16 0.13 0.02 -0.04 2.98 3.25 2d9nA11 TYR 99 HD2 -0.18 0.00 -0.09 -0.04 7.15 6.84 2d9nA11 TYR 99 HE2 -0.12 -0.03 -0.45 -0.04 6.85 6.21 2d9nA11 SER 100 H 0.06 0.22 -0.70 -0.55 8.46 7.50 2d9nA11 SER 100 HA 0.05 0.16 0.61 -0.75 4.49 4.56 2d9nA11 SER 100 HB2 0.02 -0.04 -0.02 -0.04 3.95 3.87 2d9nA11 SER 100 HB3 0.05 0.02 -0.20 -0.04 3.93 3.76 2d9nA11 LYS 101 H -0.16 0.06 -0.31 -0.55 8.42 7.45 2d9nA11 LYS 101 HA -0.20 0.18 0.87 -0.75 4.32 4.42 2d9nA11 LYS 101 HB2 -0.32 0.16 0.19 -0.04 1.87 1.86 2d9nA11 LYS 101 HB3 -1.05 -0.16 0.27 -0.04 1.79 0.82 2d9nA11 LYS 101 HG2 -0.23 0.02 0.06 -0.04 1.46 1.27 2d9nA11 LYS 101 HG3 -0.22 -0.05 0.03 -0.04 1.46 1.18 2d9nA11 LYS 101 HD2 -1.80 -0.03 -0.16 -0.04 1.69 -0.35 2d9nA11 LYS 101 HD3 -0.46 0.03 -0.15 -0.04 1.68 1.06 2d9nA11 LYS 101 HE2 -0.19 -0.01 -0.01 -0.04 2.99 2.75 2d9nA11 LYS 101 HE3 -0.40 -0.04 -0.02 -0.04 2.99 2.49 2d9nA11 PHE 102 H -0.28 0.26 0.32 -0.55 8.34 8.10 2d9nA11 PHE 102 HA -0.06 0.14 0.63 -0.75 4.62 4.57 2d9nA11 PHE 102 HB2 -0.04 -0.06 0.09 -0.04 3.15 3.09 2d9nA11 PHE 102 HB3 -0.05 0.01 0.07 -0.04 3.06 3.05 2d9nA11 PHE 102 HD2 -0.02 -0.02 0.10 -0.04 7.28 7.30 2d9nA11 PHE 102 HE2 -0.15 -0.02 0.00 -0.04 7.38 7.18 2d9nA11 PHE 102 HZ 0.06 -0.01 0.00 -0.04 7.32 7.33 2d9nA11 GLY 103 H -0.04 0.46 0.07 -0.55 8.43 8.38 2d9nA11 GLY 103 HA2 -0.56 0.22 0.36 -0.51 4.01 3.52 2d9nA11 GLY 103 HA3 -0.30 0.13 0.47 -0.51 4.01 3.80 2d9nA11 GLU 104 H -0.03 0.08 -0.30 -0.55 8.60 7.80 2d9nA11 GLU 104 HA -0.11 0.15 0.68 -0.75 4.29 4.26 2d9nA11 GLU 104 HB2 -0.04 -0.06 -0.02 -0.04 2.09 1.92 2d9nA11 GLU 104 HB3 -0.05 -0.00 -0.05 -0.04 1.99 1.86 2d9nA11 GLU 104 HG2 -0.10 0.32 -0.48 -0.04 2.34 2.03 2d9nA11 GLU 104 HG3 -0.02 0.07 -0.54 -0.04 2.34 1.81 2d9nA11 CYS 105 H 0.13 0.32 0.04 -0.55 8.50 8.44 2d9nA11 CYS 105 HA 0.02 0.14 0.82 -0.75 4.58 4.80 2d9nA11 CYS 105 HB2 0.30 -0.09 -0.20 -0.04 2.97 2.94 2d9nA11 CYS 105 HB3 -0.01 0.09 0.06 -0.04 2.97 3.07 2d9nA11 SER 106 H -0.01 0.18 0.03 -0.55 8.46 8.12 2d9nA11 SER 106 HA 0.04 0.26 0.78 -0.75 4.49 4.82 2d9nA11 SER 106 HB2 -0.00 0.03 0.17 -0.04 3.95 4.11 2d9nA11 SER 106 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 2d9nA11 ASN 107 H 0.15 0.16 -0.48 -0.55 8.53 7.81 2d9nA11 ASN 107 HA 0.04 0.16 0.85 -0.75 4.76 5.05 2d9nA11 ASN 107 HB2 0.15 -0.00 0.05 -0.04 2.88 3.03 2d9nA11 ASN 107 HB3 0.05 -0.03 -0.11 -0.04 2.79 2.66 2d9nA11 ASN 107 HD21 0.09 -0.01 -0.04 -0.04 7.03 7.03 2d9nA11 ASN 107 HD22 0.06 0.04 -0.03 -0.04 7.74 7.77 2d9nA11 LYS 108 H 0.02 0.17 0.13 -0.55 8.42 8.19 2d9nA11 LYS 108 HA 0.03 0.18 0.56 -0.75 4.32 4.33 2d9nA11 LYS 108 HB2 0.01 0.04 0.07 -0.04 1.87 1.95 2d9nA11 LYS 108 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 2d9nA11 LYS 108 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 2d9nA11 LYS 108 HG3 0.00 0.03 -0.12 -0.04 1.46 1.33 2d9nA11 LYS 108 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 2d9nA11 LYS 108 HD3 0.02 0.02 0.06 -0.04 1.68 1.73 2d9nA11 LYS 108 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2d9nA11 LYS 108 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2d9nA11 GLU 109 H 0.00 0.02 -0.06 -0.55 8.60 8.02 2d9nA11 GLU 109 HA -0.02 0.29 0.81 -0.75 4.29 4.62 2d9nA11 GLU 109 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.11 2d9nA11 GLU 109 HB3 -0.03 0.04 0.14 -0.04 1.99 2.11 2d9nA11 GLU 109 HG2 -0.01 -0.10 -0.25 -0.04 2.34 1.94 2d9nA11 GLU 109 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.27 2d9nA11 CYS 110 H -0.04 0.25 -0.57 -0.55 8.50 7.60 2d9nA11 CYS 110 HA -0.00 0.09 0.47 -0.75 4.58 4.38 2d9nA11 CYS 110 HB2 -0.03 -0.00 -0.01 -0.04 2.97 2.89 2d9nA11 CYS 110 HB3 -0.30 0.15 0.07 -0.04 2.97 2.85 2d9nA11 PRO 111 HA -0.04 0.10 0.32 -0.51 4.44 4.31 2d9nA11 PRO 111 HB2 -0.08 0.02 0.06 -0.04 2.28 2.23 2d9nA11 PRO 111 HB3 -0.05 0.04 0.10 -0.04 2.02 2.06 2d9nA11 PRO 111 HG2 -0.37 -0.01 -0.02 -0.04 2.03 1.59 2d9nA11 PRO 111 HG3 -0.11 0.04 0.07 -0.04 2.03 1.99 2d9nA11 PRO 111 HD2 -0.01 -0.04 0.22 -0.04 3.68 3.81 2d9nA11 PRO 111 HD3 -0.04 0.35 0.32 -0.04 3.65 4.23 2d9nA11 PHE 112 H -0.00 -0.08 -0.88 -0.55 8.34 6.82 2d9nA11 PHE 112 HA 0.01 0.30 0.80 -0.75 4.62 4.97 2d9nA11 PHE 112 HB2 0.03 -0.09 -0.02 -0.04 3.15 3.03 2d9nA11 PHE 112 HB3 0.06 -0.08 0.02 -0.04 3.06 3.03 2d9nA11 PHE 112 HD2 0.08 0.11 -0.01 -0.04 7.28 7.43 2d9nA11 PHE 112 HE2 0.06 0.02 -0.03 -0.04 7.38 7.39 2d9nA11 PHE 112 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 2d9nA11 LEU 113 H 0.24 0.20 0.15 -0.55 8.37 8.41 2d9nA11 LEU 113 HA 0.02 0.16 0.54 -0.75 4.35 4.32 2d9nA11 LEU 113 HB2 0.10 -0.15 0.14 -0.04 1.64 1.70 2d9nA11 LEU 113 HB3 0.07 0.02 -0.01 -0.04 1.64 1.67 2d9nA11 LEU 113 HG 0.06 0.01 0.01 -0.04 1.64 1.69 2d9nA11 LEU 113 HD13 0.12 0.01 -0.15 -0.04 0.93 0.86 2d9nA11 LEU 113 HD23 0.05 0.05 0.07 -0.04 0.89 1.03 2d9nA11 HIS 114 H 0.01 0.24 0.12 -0.55 8.41 8.23 2d9nA11 HIS 114 HA -0.26 0.10 0.91 -0.75 4.63 4.62 2d9nA11 HIS 114 HB2 -0.22 0.05 0.18 -0.04 3.26 3.23 2d9nA11 HIS 114 HB3 -0.68 0.02 0.06 -0.04 3.20 2.56 2d9nA11 HIS 114 HD2 -0.05 0.04 -0.09 -0.04 6.97 6.83 2d9nA11 HIS 114 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.69 2d9nA11 ILE 115 H 0.21 0.22 -0.03 -0.55 8.25 8.10 2d9nA11 ILE 115 HA 0.10 0.15 0.93 -0.75 4.18 4.61 2d9nA11 ILE 115 HB 0.14 0.03 -0.01 -0.04 1.89 2.01 2d9nA11 ILE 115 HG12 0.07 0.05 -0.12 -0.04 1.49 1.45 2d9nA11 ILE 115 HG13 0.09 -0.14 -0.32 -0.04 1.21 0.79 2d9nA11 ILE 115 HG23 0.09 0.03 -0.06 -0.04 0.93 0.95 2d9nA11 ILE 115 HD13 0.07 0.02 -0.06 -0.04 0.88 0.86 2d9nA11 ASP 116 H 0.15 0.12 0.16 -0.55 8.40 8.27 2d9nA11 ASP 116 HA 0.23 0.20 0.45 -0.75 4.63 4.76 2d9nA11 ASP 116 HB2 0.11 0.07 0.18 -0.04 2.71 3.02 2d9nA11 ASP 116 HB3 0.08 -0.16 0.12 -0.04 2.70 2.70 2d9nA11 PRO 117 HA 0.01 0.17 0.40 -0.51 4.44 4.51 2d9nA11 PRO 117 HB2 -0.03 0.02 0.07 -0.04 2.28 2.30 2d9nA11 PRO 117 HB3 -0.08 0.14 0.09 -0.04 2.02 2.12 2d9nA11 PRO 117 HG2 -0.04 -0.02 0.01 -0.04 2.03 1.95 2d9nA11 PRO 117 HG3 -0.13 0.14 0.11 -0.04 2.03 2.11 2d9nA11 PRO 117 HD2 -0.01 0.01 0.25 -0.04 3.68 3.89 2d9nA11 PRO 117 HD3 -0.19 0.25 0.26 -0.04 3.65 3.93 2d9nA11 GLU 118 H 0.05 -0.05 -0.80 -0.55 8.60 7.25 2d9nA11 GLU 118 HA 0.05 0.24 0.77 -0.75 4.29 4.59 2d9nA11 GLU 118 HB2 0.06 -0.03 -0.02 -0.04 2.09 2.06 2d9nA11 GLU 118 HB3 0.07 0.02 0.04 -0.04 1.99 2.09 2d9nA11 GLU 118 HG2 0.03 0.08 -0.16 -0.04 2.34 2.24 2d9nA11 GLU 118 HG3 0.03 -0.02 -0.07 -0.04 2.34 2.23 2d9nA11 SER 119 H 0.07 0.24 -0.11 -0.55 8.46 8.12 2d9nA11 SER 119 HA 0.13 0.16 0.67 -0.75 4.49 4.70 2d9nA11 SER 119 HB2 0.07 0.06 0.14 -0.04 3.95 4.18 2d9nA11 SER 119 HB3 0.06 0.04 0.04 -0.04 3.93 4.03 2d9nA11 LYS 120 H 0.07 0.15 -0.23 -0.55 8.42 7.85 2d9nA11 LYS 120 HA 0.07 0.17 0.58 -0.75 4.32 4.39 2d9nA11 LYS 120 HB2 0.04 0.05 0.08 -0.04 1.87 2.01 2d9nA11 LYS 120 HB3 0.04 -0.01 0.13 -0.04 1.79 1.91 2d9nA11 LYS 120 HG2 0.06 -0.02 -0.05 -0.04 1.46 1.41 2d9nA11 LYS 120 HG3 0.07 -0.08 -0.11 -0.04 1.46 1.31 2d9nA11 LYS 120 HD2 0.10 -0.03 -0.18 -0.04 1.69 1.54 2d9nA11 LYS 120 HD3 0.05 0.05 -0.06 -0.04 1.68 1.68 2d9nA11 LYS 120 HE2 0.06 -0.07 -0.03 -0.04 2.99 2.91 2d9nA11 LYS 120 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.00 2d9nA11 ILE 121 H 0.11 0.36 -0.81 -0.55 8.25 7.35 2d9nA11 ILE 121 HA 0.03 0.12 0.83 -0.75 4.18 4.41 2d9nA11 ILE 121 HB 0.07 0.05 -0.03 -0.04 1.89 1.94 2d9nA11 ILE 121 HG12 0.07 -0.12 -0.53 -0.04 1.49 0.87 2d9nA11 ILE 121 HG13 0.05 0.00 -0.00 -0.04 1.21 1.22 2d9nA11 ILE 121 HG23 -0.01 -0.04 -0.05 -0.04 0.93 0.79 2d9nA11 ILE 121 HD13 0.02 0.10 -0.05 -0.04 0.88 0.92 2d9nA11 LYS 122 H 0.00 0.08 0.12 -0.55 8.42 8.08 2d9nA11 LYS 122 HA 0.01 0.23 0.57 -0.75 4.32 4.37 2d9nA11 LYS 122 HB2 0.00 0.03 0.05 -0.04 1.87 1.91 2d9nA11 LYS 122 HB3 -0.01 -0.12 0.16 -0.04 1.79 1.78 2d9nA11 LYS 122 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.31 2d9nA11 LYS 122 HG3 -0.02 0.09 -0.31 -0.04 1.46 1.19 2d9nA11 LYS 122 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 2d9nA11 LYS 122 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 2d9nA11 LYS 122 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 2d9nA11 LYS 122 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2d9nA11 ASP 123 H -0.03 0.00 0.07 -0.55 8.40 7.90 2d9nA11 ASP 123 HA -0.06 0.03 0.30 -0.75 4.63 4.15 2d9nA11 ASP 123 HB2 -0.05 -0.08 0.07 -0.04 2.71 2.61 2d9nA11 ASP 123 HB3 -0.07 0.03 -0.03 -0.04 2.70 2.59 2d9nA11 CYS 124 H -0.10 -0.10 -0.48 -0.55 8.50 7.27 2d9nA11 CYS 124 HA -0.37 -0.00 0.28 -0.75 4.58 3.73 2d9nA11 CYS 124 HB2 -0.13 0.17 -0.10 -0.04 2.97 2.87 2d9nA11 CYS 124 HB3 -0.96 -0.09 0.02 -0.04 2.97 1.90 2d9nA11 PRO 125 HA -0.29 0.14 0.42 -0.51 4.44 4.20 2d9nA11 PRO 125 HB2 -0.45 0.05 0.12 -0.04 2.28 1.95 2d9nA11 PRO 125 HB3 -0.38 0.01 0.15 -0.04 2.02 1.75 2d9nA11 PRO 125 HG2 -3.34 0.02 0.00 -0.04 2.03 -1.32 2d9nA11 PRO 125 HG3 -0.83 0.00 0.07 -0.04 2.03 1.23 2d9nA11 PRO 125 HD2 -1.42 0.05 0.19 -0.04 3.68 2.46 2d9nA11 PRO 125 HD3 -0.60 0.11 0.17 -0.04 3.65 3.29 2d9nA11 TRP 126 H -0.69 0.02 -0.88 -0.55 7.97 5.88 2d9nA11 TRP 126 HA 0.01 0.04 0.63 -0.75 4.62 4.54 2d9nA11 TRP 126 HB2 0.01 0.11 0.21 -0.04 3.23 3.51 2d9nA11 TRP 126 HB3 0.01 -0.01 0.08 -0.04 3.23 3.26 2d9nA11 TRP 126 HD1 0.01 0.08 0.07 -0.04 7.22 7.34 2d9nA11 TRP 126 HE1 0.01 -0.01 0.02 -0.04 10.20 10.17 2d9nA11 TRP 126 HE3 0.01 0.12 -0.31 -0.04 7.59 7.37 2d9nA11 TRP 126 HZ2 0.01 -0.02 -0.00 -0.04 7.44 7.38 2d9nA11 TRP 126 HZ3 0.01 0.05 -0.06 -0.04 7.13 7.08 2d9nA11 TRP 126 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 2d9nA11 SER 127 H 0.16 0.32 -0.23 -0.55 8.46 8.17 2d9nA11 SER 127 HA 0.08 0.22 0.89 -0.75 4.49 4.93 2d9nA11 SER 127 HB2 0.02 0.20 -0.15 -0.04 3.95 3.97 2d9nA11 SER 127 HB3 0.04 -0.03 0.02 -0.04 3.93 3.91 2d9nA11 GLY 128 H 0.09 0.30 -0.05 -0.55 8.43 8.23 2d9nA11 GLY 128 HA2 0.05 0.06 0.27 -0.51 4.01 3.88 2d9nA11 GLY 128 HA3 0.05 0.18 0.91 -0.51 4.01 4.65 2d9nA11 PRO 129 HA 0.02 0.12 0.47 -0.51 4.44 4.54 2d9nA11 PRO 129 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 2d9nA11 PRO 129 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 2d9nA11 PRO 129 HG2 0.02 0.02 0.13 -0.04 2.03 2.16 2d9nA11 PRO 129 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 2d9nA11 PRO 129 HD2 0.03 0.20 0.24 -0.04 3.68 4.11 2d9nA11 PRO 129 HD3 0.03 0.13 0.18 -0.04 3.65 3.95 2d9nA11 SER 130 H 0.04 0.19 -0.10 -0.55 8.46 8.05 2d9nA11 SER 130 HA 0.03 0.21 0.75 -0.75 4.49 4.73 2d9nA11 SER 130 HB2 0.02 -0.05 0.02 -0.04 3.95 3.90 2d9nA11 SER 130 HB3 0.04 0.10 0.09 -0.04 3.93 4.12 2d9nA11 SER 131 H 0.09 0.28 -0.80 -0.55 8.46 7.48 2d9nA11 SER 131 HA 0.24 -0.10 0.16 -0.75 4.49 4.03 2d9nA11 SER 131 HB2 0.22 0.08 -0.22 -0.04 3.95 3.99 2d9nA11 SER 131 HB3 0.49 0.16 0.17 -0.04 3.93 4.71 2d9nA11 GLY 132 H 0.08 -0.08 -0.68 -0.55 8.43 7.20 2d9nA11 GLY 132 HA2 0.05 0.09 0.21 -0.51 4.01 3.85 2d9nA11 GLY 132 HA3 0.05 0.11 0.24 -0.51 4.01 3.90