============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 23.573 1.410 44.500 -99.200 -91.000 PHE 15 1.000 16.552 -9.581 53.120 -99.200 -91.000 HIS 23 0.900 10.966 -5.943 55.588 -99.200 -91.000 HIS 31 0.900 2.685 -9.403 52.437 -99.200 -91.000 HIS 38 0.900 9.585 -11.111 43.248 -99.200 -91.000 PHE 41 1.000 15.629 -1.895 44.765 -99.200 -91.000 HIS 44 0.900 4.698 5.406 42.948 -99.200 -91.000 TYR 51 0.840 2.814 -5.370 55.977 -99.200 -91.000 TYR 53 0.840 2.691 -1.650 53.201 -99.200 -91.000 TRP 64 1.040 10.152 1.859 47.963 -99.200 -91.000 TRP6 64 1.020 11.434 2.941 49.651 -99.200 -91.000 TYR 72 0.840 12.844 2.983 54.511 -99.200 -91.000 TYR 79 0.840 13.460 8.521 52.404 -99.200 -91.000 TYR 87 0.840 17.906 -1.931 60.134 -99.200 -91.000 TYR 102 0.840 20.490 -10.835 48.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b12B1 THR -4 HA 0.04 -0.05 0.10 -0.75 4.39 3.73 2b12B1 THR -4 HB 0.11 -0.20 0.15 -0.04 4.32 4.34 2b12B1 THR -4 HG23 0.07 0.00 0.04 -0.04 1.22 1.29 2b12B1 GLU -3 H 0.09 0.00 0.10 -0.55 8.60 8.24 2b12B1 GLU -3 HA 0.04 0.08 0.52 -0.75 4.29 4.18 2b12B1 GLU -3 HB2 0.06 0.01 0.10 -0.04 2.09 2.22 2b12B1 GLU -3 HB3 0.10 -0.11 0.12 -0.04 1.99 2.06 2b12B1 GLU -3 HG2 0.05 0.02 -0.03 -0.04 2.34 2.35 2b12B1 GLU -3 HG3 0.06 -0.00 -0.02 -0.04 2.34 2.33 2b12B1 PHE -2 H 0.27 -0.05 -0.03 -0.55 8.34 7.98 2b12B1 PHE -2 HA 0.02 -0.00 0.52 -0.75 4.62 4.40 2b12B1 PHE -2 HB2 0.03 -0.00 0.04 -0.04 3.15 3.17 2b12B1 PHE -2 HB3 0.03 -0.11 0.02 -0.04 3.06 2.96 2b12B1 PHE -2 HD2 0.02 -0.08 -0.10 -0.04 7.28 7.08 2b12B1 PHE -2 HE2 -0.00 -0.06 -0.04 -0.04 7.38 7.24 2b12B1 PHE -2 HZ -0.03 -0.08 -0.11 -0.04 7.32 7.06 2b12B1 LYS -1 H -0.26 -0.03 0.00 -0.55 8.42 7.58 2b12B1 LYS -1 HA -0.38 0.38 0.84 -0.75 4.32 4.41 2b12B1 LYS -1 HB2 -0.16 -0.10 0.11 -0.04 1.87 1.68 2b12B1 LYS -1 HB3 -0.18 -0.05 0.12 -0.04 1.79 1.64 2b12B1 LYS -1 HG2 -0.10 0.09 -0.20 -0.04 1.46 1.21 2b12B1 LYS -1 HG3 -0.08 -0.06 -0.03 -0.04 1.46 1.26 2b12B1 LYS -1 HD2 -0.11 -0.07 -0.03 -0.04 1.69 1.45 2b12B1 LYS -1 HD3 -0.14 0.21 -0.08 -0.04 1.68 1.64 2b12B1 LYS -1 HE2 -0.04 0.17 -0.05 -0.04 2.99 3.03 2b12B1 LYS -1 HE3 -0.05 -0.09 -0.03 -0.04 2.99 2.78 2b12B1 ALA 0 H -0.24 0.12 -0.05 -0.55 8.40 7.68 2b12B1 ALA 0 HA -0.27 0.03 0.41 -0.75 4.34 3.76 2b12B1 ALA 0 HB3 -0.15 0.06 0.02 -0.04 1.41 1.30 2b12B1 GLY 1 H 0.02 0.30 -0.14 -0.55 8.43 8.07 2b12B1 GLY 1 HA2 -0.01 0.12 0.46 -0.51 4.01 4.07 2b12B1 GLY 1 HA3 0.03 -0.05 0.14 -0.51 4.01 3.61 2b12B1 SER 2 H 0.02 0.08 0.13 -0.55 8.46 8.15 2b12B1 SER 2 HA 0.02 0.19 0.62 -0.75 4.49 4.57 2b12B1 SER 2 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 2b12B1 SER 2 HB3 0.01 0.13 0.14 -0.04 3.93 4.17 2b12B1 ALA 3 H 0.05 0.27 0.17 -0.55 8.40 8.34 2b12B1 ALA 3 HA 0.14 0.15 0.33 -0.75 4.34 4.20 2b12B1 ALA 3 HB3 0.08 0.06 0.03 -0.04 1.41 1.53 2b12B1 LYS 4 H 0.05 0.07 -0.26 -0.55 8.42 7.73 2b12B1 LYS 4 HA 0.06 0.18 0.57 -0.75 4.32 4.38 2b12B1 LYS 4 HB2 0.02 0.06 0.02 -0.04 1.87 1.93 2b12B1 LYS 4 HB3 0.04 0.07 0.05 -0.04 1.79 1.91 2b12B1 LYS 4 HG2 0.03 -0.17 0.01 -0.04 1.46 1.29 2b12B1 LYS 4 HG3 0.02 0.08 -0.03 -0.04 1.46 1.48 2b12B1 LYS 4 HD2 0.02 0.07 0.02 -0.04 1.69 1.75 2b12B1 LYS 4 HD3 0.02 0.07 0.01 -0.04 1.68 1.75 2b12B1 LYS 4 HE2 0.04 -0.11 0.08 -0.04 2.99 2.96 2b12B1 LYS 4 HE3 0.03 -0.11 0.09 -0.04 2.99 2.96 2b12B1 LYS 5 H 0.03 0.19 -0.19 -0.55 8.42 7.90 2b12B1 LYS 5 HA 0.00 0.14 0.47 -0.75 4.32 4.18 2b12B1 LYS 5 HB2 0.02 -0.04 0.11 -0.04 1.87 1.92 2b12B1 LYS 5 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 2b12B1 LYS 5 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 2b12B1 LYS 5 HG3 0.01 0.04 0.07 -0.04 1.46 1.53 2b12B1 LYS 5 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2b12B1 LYS 5 HD3 0.01 -0.04 0.01 -0.04 1.68 1.63 2b12B1 LYS 5 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2b12B1 LYS 5 HE3 0.01 0.04 0.00 -0.04 2.99 2.99 2b12B1 GLY 6 H 0.03 0.23 -0.47 -0.55 8.43 7.67 2b12B1 GLY 6 HA2 -0.01 0.02 0.14 -0.51 4.01 3.64 2b12B1 GLY 6 HA3 0.05 0.26 -0.05 -0.51 4.01 3.76 2b12B1 ALA 7 H -0.13 0.23 -0.46 -0.55 8.40 7.49 2b12B1 ALA 7 HA -1.22 0.11 0.56 -0.75 4.34 3.04 2b12B1 ALA 7 HB3 -0.06 0.07 0.08 -0.04 1.41 1.46 2b12B1 THR 8 H -0.09 0.30 -0.14 -0.55 8.28 7.81 2b12B1 THR 8 HA -0.03 0.10 0.50 -0.75 4.39 4.20 2b12B1 THR 8 HB -0.01 0.02 0.08 -0.04 4.32 4.37 2b12B1 THR 8 HG23 -0.01 0.02 0.04 -0.04 1.22 1.22 2b12B1 LEU 9 H -0.08 0.11 -0.67 -0.55 8.37 7.18 2b12B1 LEU 9 HA -0.01 0.11 0.48 -0.75 4.35 4.17 2b12B1 LEU 9 HB2 -0.04 0.01 0.06 -0.04 1.64 1.63 2b12B1 LEU 9 HB3 -0.02 0.05 -0.15 -0.04 1.64 1.47 2b12B1 LEU 9 HG 0.01 0.03 -0.00 -0.04 1.64 1.64 2b12B1 LEU 9 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 2b12B1 LEU 9 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2b12B1 PHE 10 H -0.02 0.30 -0.18 -0.55 8.34 7.89 2b12B1 PHE 10 HA -0.07 0.06 0.61 -0.75 4.62 4.48 2b12B1 PHE 10 HB2 -0.25 0.13 0.15 -0.04 3.15 3.14 2b12B1 PHE 10 HB3 -0.21 0.11 0.11 -0.04 3.06 3.03 2b12B1 PHE 10 HD2 0.06 -0.00 -0.22 -0.04 7.28 7.08 2b12B1 PHE 10 HE2 0.05 0.10 -0.20 -0.04 7.38 7.28 2b12B1 PHE 10 HZ 0.06 -0.00 -0.30 -0.04 7.32 7.04 2b12B1 LYS 11 H 0.06 0.55 0.00 -0.55 8.42 8.48 2b12B1 LYS 11 HA 0.14 0.03 0.39 -0.75 4.32 4.12 2b12B1 LYS 11 HB2 0.02 0.04 0.14 -0.04 1.87 2.02 2b12B1 LYS 11 HB3 0.01 -0.03 0.16 -0.04 1.79 1.89 2b12B1 LYS 11 HG2 0.02 0.04 -0.12 -0.04 1.46 1.36 2b12B1 LYS 11 HG3 0.03 -0.00 0.06 -0.04 1.46 1.51 2b12B1 LYS 11 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 2b12B1 LYS 11 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2b12B1 LYS 11 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2b12B1 LYS 11 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2b12B1 THR 12 H 0.03 0.02 -0.80 -0.55 8.28 6.98 2b12B1 THR 12 HA 0.03 0.21 0.81 -0.75 4.39 4.69 2b12B1 THR 12 HB 0.01 -0.00 -0.02 -0.04 4.32 4.27 2b12B1 THR 12 HG23 0.01 0.03 0.08 -0.04 1.22 1.30 2b12B1 ARG 13 H -0.02 0.42 0.01 -0.55 8.46 8.31 2b12B1 ARG 13 HA 0.01 0.26 1.09 -0.75 4.34 4.96 2b12B1 ARG 13 HB2 -0.04 0.14 0.15 -0.04 1.90 2.10 2b12B1 ARG 13 HB3 0.12 -0.04 0.16 -0.04 1.80 1.99 2b12B1 ARG 13 HG2 0.03 -0.01 0.05 -0.04 1.67 1.70 2b12B1 ARG 13 HG3 0.09 -0.05 0.03 -0.04 1.67 1.71 2b12B1 ARG 13 HD2 0.06 0.10 -0.04 -0.04 3.22 3.30 2b12B1 ARG 13 HD3 0.03 -0.04 -0.30 -0.04 3.22 2.87 2b12B1 CYS 14 H -0.16 0.39 0.11 -0.55 8.50 8.29 2b12B1 CYS 14 HA -0.25 0.24 0.99 -0.75 4.58 4.80 2b12B1 CYS 14 HB2 -1.71 -0.02 0.04 -0.04 2.97 1.23 2b12B1 CYS 14 HB3 -0.82 -0.03 0.01 -0.04 2.97 2.09 2b12B1 LEU 15 H 0.07 0.53 0.11 -0.55 8.37 8.54 2b12B1 LEU 15 HA 0.45 0.17 0.40 -0.75 4.35 4.62 2b12B1 LEU 15 HB2 0.35 0.01 -0.01 -0.04 1.64 1.96 2b12B1 LEU 15 HB3 0.14 0.10 0.04 -0.04 1.64 1.89 2b12B1 LEU 15 HG 0.12 -0.03 0.02 -0.04 1.64 1.71 2b12B1 LEU 15 HD13 0.09 0.02 0.07 -0.04 0.93 1.07 2b12B1 LEU 15 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 2b12B1 GLN 16 H 0.02 0.06 -0.54 -0.55 8.47 7.47 2b12B1 GLN 16 HA 0.03 0.12 0.29 -0.75 4.36 4.05 2b12B1 GLN 16 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 2b12B1 GLN 16 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 2b12B1 GLN 16 HG2 -0.02 0.01 -0.21 -0.04 2.40 2.14 2b12B1 GLN 16 HG3 0.00 0.00 -0.08 -0.04 2.39 2.27 2b12B1 GLN 16 HE21 0.02 0.17 0.05 -0.04 6.97 7.17 2b12B1 GLN 16 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 2b12B1 CYS 17 H -0.01 0.31 -0.24 -0.55 8.50 8.02 2b12B1 CYS 17 HA -0.07 0.08 1.02 -0.75 4.58 4.85 2b12B1 CYS 17 HB2 -0.20 0.06 -0.02 -0.04 2.97 2.77 2b12B1 CYS 17 HB3 -0.24 -0.07 0.04 -0.04 2.97 2.66 2b12B1 HIS 18 H 0.09 0.29 0.15 -0.55 8.41 8.39 2b12B1 HIS 18 HA 0.08 0.30 0.72 -0.75 4.63 4.97 2b12B1 HIS 18 HB2 0.09 -0.04 -0.03 -0.04 3.26 3.24 2b12B1 HIS 18 HB3 0.12 -0.01 0.02 -0.04 3.20 3.29 2b12B1 HIS 18 HD2 -0.21 0.04 -0.04 -0.04 6.97 6.71 2b12B1 HIS 18 HE1 -0.08 -0.03 -0.06 -0.04 7.75 7.54 2b12B1 THR 19 H 0.22 0.43 0.24 -0.55 8.28 8.62 2b12B1 THR 19 HA 0.13 0.15 0.74 -0.75 4.39 4.65 2b12B1 THR 19 HB 0.09 0.23 -0.02 -0.04 4.32 4.58 2b12B1 THR 19 HG23 0.03 -0.07 -0.23 -0.04 1.22 0.90 2b12B1 VAL 20 H -0.03 0.12 0.05 -0.55 8.24 7.83 2b12B1 VAL 20 HA 0.06 0.17 0.76 -0.75 4.13 4.37 2b12B1 VAL 20 HB -0.07 0.03 -0.18 -0.04 2.12 1.86 2b12B1 VAL 20 HG13 -0.31 0.00 -0.15 -0.04 0.97 0.47 2b12B1 VAL 20 HG23 -0.14 0.01 -0.05 -0.04 0.95 0.73 2b12B1 GLU 21 H -0.02 0.02 0.02 -0.55 8.60 8.08 2b12B1 GLU 21 HA -0.02 0.11 0.50 -0.75 4.29 4.12 2b12B1 GLU 21 HB2 -0.08 0.07 0.02 -0.04 2.09 2.06 2b12B1 GLU 21 HB3 -0.04 -0.00 0.09 -0.04 1.99 1.99 2b12B1 GLU 21 HG2 -0.03 -0.07 -0.13 -0.04 2.34 2.07 2b12B1 GLU 21 HG3 -0.04 0.10 -0.09 -0.04 2.34 2.26 2b12B1 LYS 22 H -0.30 0.11 0.14 -0.55 8.42 7.82 2b12B1 LYS 22 HA -0.66 0.04 0.34 -0.75 4.32 3.29 2b12B1 LYS 22 HB2 -0.46 -0.02 0.17 -0.04 1.87 1.52 2b12B1 LYS 22 HB3 -0.22 0.03 0.06 -0.04 1.79 1.62 2b12B1 LYS 22 HG2 -0.57 0.01 0.03 -0.04 1.46 0.90 2b12B1 LYS 22 HG3 -0.19 0.01 0.02 -0.04 1.46 1.26 2b12B1 LYS 22 HD2 -0.09 -0.01 -0.07 -0.04 1.69 1.48 2b12B1 LYS 22 HD3 -0.10 0.01 -0.07 -0.04 1.68 1.48 2b12B1 LYS 22 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2b12B1 LYS 22 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2b12B1 GLY 23 H -0.10 0.16 0.18 -0.55 8.43 8.11 2b12B1 GLY 23 HA2 -0.06 0.04 0.33 -0.51 4.01 3.81 2b12B1 GLY 23 HA3 -0.07 0.02 0.34 -0.51 4.01 3.80 2b12B1 GLY 24 H -0.07 0.26 -0.53 -0.55 8.43 7.55 2b12B1 GLY 24 HA2 -0.05 0.04 0.25 -0.51 4.01 3.74 2b12B1 GLY 24 HA3 -0.03 -0.03 0.11 -0.51 4.01 3.54 2b12B1 PRO 25 HA -0.11 0.08 0.58 -0.51 4.44 4.48 2b12B1 PRO 25 HB2 0.00 0.13 -0.08 -0.04 2.28 2.29 2b12B1 PRO 25 HB3 -0.02 0.01 0.07 -0.04 2.02 2.03 2b12B1 PRO 25 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 2b12B1 PRO 25 HG3 -0.00 0.01 0.03 -0.04 2.03 2.03 2b12B1 PRO 25 HD2 -0.01 -0.01 0.15 -0.04 3.68 3.77 2b12B1 PRO 25 HD3 -0.03 0.14 0.13 -0.04 3.65 3.85 2b12B1 HIS 26 H -0.08 0.11 0.13 -0.55 8.41 8.03 2b12B1 HIS 26 HA 0.10 0.01 0.34 -0.75 4.63 4.32 2b12B1 HIS 26 HB2 0.06 -0.01 0.09 -0.04 3.26 3.36 2b12B1 HIS 26 HB3 0.24 0.09 -0.13 -0.04 3.20 3.36 2b12B1 HIS 26 HD2 0.05 0.12 -0.08 -0.04 6.97 7.02 2b12B1 HIS 26 HE1 0.09 -0.04 -0.04 -0.04 7.75 7.71 2b12B1 LYS 27 H 0.15 0.44 0.07 -0.55 8.42 8.53 2b12B1 LYS 27 HA 0.05 0.11 0.66 -0.75 4.32 4.39 2b12B1 LYS 27 HB2 0.05 0.11 -0.07 -0.04 1.87 1.92 2b12B1 LYS 27 HB3 0.01 -0.54 0.26 -0.04 1.79 1.48 2b12B1 LYS 27 HG2 0.03 0.03 -0.07 -0.04 1.46 1.41 2b12B1 LYS 27 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.41 2b12B1 LYS 27 HD2 0.04 -0.07 -0.13 -0.04 1.69 1.48 2b12B1 LYS 27 HD3 0.06 0.11 -0.33 -0.04 1.68 1.47 2b12B1 LYS 27 HE2 0.06 -0.09 -0.13 -0.04 2.99 2.79 2b12B1 LYS 27 HE3 0.08 -0.02 -0.43 -0.04 2.99 2.57 2b12B1 VAL 28 H -0.00 0.15 0.22 -0.55 8.24 8.06 2b12B1 VAL 28 HA 0.01 0.04 0.53 -0.75 4.13 3.97 2b12B1 VAL 28 HB -0.04 0.03 0.33 -0.04 2.12 2.40 2b12B1 VAL 28 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.87 2b12B1 VAL 28 HG23 -0.00 -0.01 0.09 -0.04 0.95 0.99 2b12B1 GLY 29 H -0.10 0.62 0.26 -0.55 8.43 8.66 2b12B1 GLY 29 HA2 -0.08 0.10 0.72 -0.51 4.01 4.24 2b12B1 GLY 29 HA3 -0.61 -0.06 0.18 -0.51 4.01 3.00 2b12B1 PRO 30 HA -0.00 0.10 0.31 -0.51 4.44 4.34 2b12B1 PRO 30 HB2 0.00 0.02 -0.20 -0.04 2.28 2.05 2b12B1 PRO 30 HB3 -0.19 0.04 0.03 -0.04 2.02 1.85 2b12B1 PRO 30 HG2 -0.07 -0.02 -0.00 -0.04 2.03 1.90 2b12B1 PRO 30 HG3 -1.58 0.07 -0.01 -0.04 2.03 0.47 2b12B1 PRO 30 HD2 0.16 0.07 0.08 -0.04 3.68 3.95 2b12B1 PRO 30 HD3 -0.38 0.14 0.16 -0.04 3.65 3.53 2b12B1 ASN 31 H 0.52 0.18 0.03 -0.55 8.53 8.72 2b12B1 ASN 31 HA 0.16 0.15 0.70 -0.75 4.76 5.01 2b12B1 ASN 31 HB2 -0.05 0.16 -0.15 -0.04 2.88 2.80 2b12B1 ASN 31 HB3 0.11 -0.04 0.14 -0.04 2.79 2.95 2b12B1 ASN 31 HD21 0.04 -0.12 0.04 -0.04 7.03 6.94 2b12B1 ASN 31 HD22 0.05 0.02 0.02 -0.04 7.74 7.79 2b12B1 LEU 32 H 0.13 0.41 0.13 -0.55 8.37 8.50 2b12B1 LEU 32 HA -0.01 0.05 0.30 -0.75 4.35 3.94 2b12B1 LEU 32 HB2 0.12 0.08 -0.06 -0.04 1.64 1.74 2b12B1 LEU 32 HB3 0.04 -0.06 0.00 -0.04 1.64 1.59 2b12B1 LEU 32 HG -0.18 -0.05 -0.02 -0.04 1.64 1.35 2b12B1 LEU 32 HD13 -0.24 0.03 -0.13 -0.04 0.93 0.55 2b12B1 LEU 32 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.81 2b12B1 HIS 33 H 0.15 0.13 -0.66 -0.55 8.41 7.49 2b12B1 HIS 33 HA 0.01 -0.01 0.45 -0.75 4.63 4.33 2b12B1 HIS 33 HB2 0.00 0.22 -0.28 -0.04 3.26 3.16 2b12B1 HIS 33 HB3 0.01 -0.06 -0.01 -0.04 3.20 3.11 2b12B1 HIS 33 HD2 0.01 0.02 -0.16 -0.04 6.97 6.80 2b12B1 HIS 33 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71 2b12B1 GLY 34 H -0.42 0.10 0.29 -0.55 8.43 7.86 2b12B1 GLY 34 HA2 -0.17 0.20 0.37 -0.51 4.01 3.91 2b12B1 GLY 34 HA3 -0.12 0.05 0.39 -0.51 4.01 3.81 2b12B1 ILE 35 H -0.08 0.19 -0.01 -0.55 8.25 7.80 2b12B1 ILE 35 HA -0.09 0.09 0.30 -0.75 4.18 3.73 2b12B1 ILE 35 HB -0.19 0.18 0.00 -0.04 1.89 1.83 2b12B1 ILE 35 HG12 -0.83 -0.08 -0.09 -0.04 1.49 0.45 2b12B1 ILE 35 HG13 -0.59 0.01 0.00 -0.04 1.21 0.59 2b12B1 ILE 35 HG23 -0.39 -0.03 0.03 -0.04 0.93 0.50 2b12B1 ILE 35 HD13 -0.40 -0.01 -0.08 -0.04 0.88 0.36 2b12B1 PHE 36 H 0.18 0.11 -0.05 -0.55 8.34 8.03 2b12B1 PHE 36 HA 0.11 0.07 0.52 -0.75 4.62 4.56 2b12B1 PHE 36 HB2 -0.02 0.08 0.10 -0.04 3.15 3.27 2b12B1 PHE 36 HB3 0.02 0.00 0.01 -0.04 3.06 3.05 2b12B1 PHE 36 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.10 2b12B1 PHE 36 HE2 -0.08 -0.05 -0.22 -0.04 7.38 7.00 2b12B1 PHE 36 HZ -0.10 -0.02 -0.09 -0.04 7.32 7.08 2b12B1 GLY 37 H 0.20 0.97 0.34 -0.55 8.43 9.39 2b12B1 GLY 37 HA2 0.11 -0.06 0.32 -0.51 4.01 3.87 2b12B1 GLY 37 HA3 0.11 0.12 0.62 -0.51 4.01 4.35 2b12B1 ARG 38 H 0.14 0.24 -0.62 -0.55 8.46 7.67 2b12B1 ARG 38 HA 0.14 0.06 0.70 -0.75 4.34 4.48 2b12B1 ARG 38 HB2 0.08 0.25 -0.00 -0.04 1.90 2.19 2b12B1 ARG 38 HB3 0.13 0.02 0.03 -0.04 1.80 1.94 2b12B1 ARG 38 HG2 0.12 0.08 -0.04 -0.04 1.67 1.78 2b12B1 ARG 38 HG3 0.08 -0.07 0.05 -0.04 1.67 1.68 2b12B1 ARG 38 HD2 0.08 0.01 -0.07 -0.04 3.22 3.20 2b12B1 ARG 38 HD3 0.06 0.18 -0.06 -0.04 3.22 3.36 2b12B1 HIS 39 H 0.22 0.10 0.15 -0.55 8.41 8.34 2b12B1 HIS 39 HA -0.15 0.22 0.59 -0.75 4.63 4.55 2b12B1 HIS 39 HB2 -0.03 -0.03 0.07 -0.04 3.26 3.23 2b12B1 HIS 39 HB3 -0.08 0.09 -0.00 -0.04 3.20 3.16 2b12B1 HIS 39 HD2 -0.04 -0.02 -0.09 -0.04 6.97 6.78 2b12B1 HIS 39 HE1 -0.06 0.00 -0.07 -0.04 7.75 7.58 2b12B1 SER 40 H -0.26 0.29 0.31 -0.55 8.46 8.25 2b12B1 SER 40 HA 0.34 0.00 0.65 -0.75 4.49 4.73 2b12B1 SER 40 HB2 0.26 -0.06 0.15 -0.04 3.95 4.27 2b12B1 SER 40 HB3 -0.42 -0.01 0.14 -0.04 3.93 3.60 2b12B1 GLY 41 H -0.19 0.04 0.21 -0.55 8.43 7.94 2b12B1 GLY 41 HA2 -1.50 -0.09 0.23 -0.51 4.01 2.14 2b12B1 GLY 41 HA3 -0.40 0.15 0.29 -0.51 4.01 3.54 2b12B1 GLN 42 H -0.05 0.10 -0.03 -0.55 8.47 7.94 2b12B1 GLN 42 HA 0.13 0.22 0.87 -0.75 4.36 4.83 2b12B1 GLN 42 HB2 0.07 0.17 -0.06 -0.04 2.15 2.29 2b12B1 GLN 42 HB3 0.07 -0.05 0.12 -0.04 2.02 2.11 2b12B1 GLN 42 HG2 0.01 0.09 -0.78 -0.04 2.40 1.68 2b12B1 GLN 42 HG3 0.04 -0.04 -0.24 -0.04 2.39 2.11 2b12B1 GLN 42 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2b12B1 GLN 42 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2b12B1 ALA 43 H 0.40 0.06 -0.08 -0.55 8.40 8.24 2b12B1 ALA 43 HA 0.17 0.16 0.69 -0.75 4.34 4.61 2b12B1 ALA 43 HB3 0.21 0.01 0.06 -0.04 1.41 1.65 2b12B1 GLU 44 H 0.15 0.20 0.12 -0.55 8.60 8.53 2b12B1 GLU 44 HA 0.14 -0.03 0.40 -0.75 4.29 4.04 2b12B1 GLU 44 HB2 0.10 0.06 0.14 -0.04 2.09 2.35 2b12B1 GLU 44 HB3 0.11 0.01 0.12 -0.04 1.99 2.18 2b12B1 GLU 44 HG2 0.08 -0.05 0.04 -0.04 2.34 2.37 2b12B1 GLU 44 HG3 0.06 0.01 0.03 -0.04 2.34 2.40 2b12B1 GLY 45 H 0.11 0.11 0.18 -0.55 8.43 8.29 2b12B1 GLY 45 HA2 0.07 -0.02 0.30 -0.51 4.01 3.85 2b12B1 GLY 45 HA3 0.17 0.16 0.61 -0.51 4.01 4.44 2b12B1 TYR 46 H 0.05 0.28 0.04 -0.55 8.29 8.11 2b12B1 TYR 46 HA -0.34 0.20 0.89 -0.75 4.56 4.56 2b12B1 TYR 46 HB2 -1.01 0.01 -0.16 -0.04 3.06 1.87 2b12B1 TYR 46 HB3 -0.84 -0.01 0.01 -0.04 2.98 2.09 2b12B1 TYR 46 HD2 -1.08 -0.08 -0.43 -0.04 7.15 5.52 2b12B1 TYR 46 HE2 -0.19 0.04 -0.39 -0.04 6.85 6.27 2b12B1 SER 47 H -0.60 0.24 0.01 -0.55 8.46 7.57 2b12B1 SER 47 HA -0.03 0.10 0.75 -0.75 4.49 4.55 2b12B1 SER 47 HB2 -0.13 -0.01 0.04 -0.04 3.95 3.80 2b12B1 SER 47 HB3 -0.20 0.02 0.21 -0.04 3.93 3.91 2b12B1 TYR 48 H 0.20 0.25 0.06 -0.55 8.29 8.25 2b12B1 TYR 48 HA 0.29 0.10 0.56 -0.75 4.56 4.75 2b12B1 TYR 48 HB2 0.10 0.07 0.00 -0.04 3.06 3.19 2b12B1 TYR 48 HB3 0.10 -0.15 0.16 -0.04 2.98 3.05 2b12B1 TYR 48 HD2 0.07 0.04 0.01 -0.04 7.15 7.23 2b12B1 TYR 48 HE2 -0.14 0.02 -0.13 -0.04 6.85 6.56 2b12B1 THR 49 H 0.29 0.05 0.19 -0.55 8.28 8.25 2b12B1 THR 49 HA 0.10 0.26 0.70 -0.75 4.39 4.70 2b12B1 THR 49 HB 0.08 0.08 0.06 -0.04 4.32 4.51 2b12B1 THR 49 HG23 0.12 0.08 0.07 -0.04 1.22 1.44 2b12B1 ASP 50 H 0.06 0.26 0.14 -0.55 8.40 8.31 2b12B1 ASP 50 HA 0.05 0.10 0.29 -0.75 4.63 4.32 2b12B1 ASP 50 HB2 0.03 0.04 0.15 -0.04 2.71 2.89 2b12B1 ASP 50 HB3 0.03 0.04 0.18 -0.04 2.70 2.91 2b12B1 ALA 51 H 0.06 -0.05 -0.87 -0.55 8.40 6.99 2b12B1 ALA 51 HA 0.02 0.20 0.45 -0.75 4.34 4.26 2b12B1 ALA 51 HB3 0.05 0.05 -0.13 -0.04 1.41 1.33 2b12B1 ASN 52 H 0.06 0.08 -0.05 -0.55 8.53 8.07 2b12B1 ASN 52 HA 0.01 0.11 0.32 -0.75 4.76 4.45 2b12B1 ASN 52 HB2 0.10 -0.11 0.12 -0.04 2.88 2.95 2b12B1 ASN 52 HB3 -0.10 0.06 0.01 -0.04 2.79 2.73 2b12B1 ASN 52 HD21 -0.08 -0.02 0.06 -0.04 7.03 6.96 2b12B1 ASN 52 HD22 -0.34 0.04 -0.04 -0.04 7.74 7.36 2b12B1 ILE 53 H -0.00 0.06 -0.52 -0.55 8.25 7.23 2b12B1 ILE 53 HA -0.08 0.29 0.69 -0.75 4.18 4.33 2b12B1 ILE 53 HB 0.02 -0.07 0.03 -0.04 1.89 1.83 2b12B1 ILE 53 HG12 -0.01 0.21 0.04 -0.04 1.49 1.68 2b12B1 ILE 53 HG13 -0.00 -0.13 -0.13 -0.04 1.21 0.90 2b12B1 ILE 53 HG23 0.01 0.02 -0.10 -0.04 0.93 0.81 2b12B1 ILE 53 HD13 0.13 -0.02 -0.15 -0.04 0.88 0.80 2b12B1 LYS 54 H -0.01 0.28 -0.11 -0.55 8.42 8.02 2b12B1 LYS 54 HA -0.03 0.06 0.30 -0.75 4.32 3.90 2b12B1 LYS 54 HB2 -0.01 0.15 0.17 -0.04 1.87 2.14 2b12B1 LYS 54 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.83 2b12B1 LYS 54 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 2b12B1 LYS 54 HG3 -0.00 -0.11 0.07 -0.04 1.46 1.37 2b12B1 LYS 54 HD2 0.00 0.21 0.13 -0.04 1.69 1.99 2b12B1 LYS 54 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 2b12B1 LYS 54 HE2 0.01 -0.06 0.07 -0.04 2.99 2.98 2b12B1 LYS 54 HE3 0.01 -0.05 0.04 -0.04 2.99 2.96 2b12B1 LYS 55 H -0.06 0.10 -0.69 -0.55 8.42 7.21 2b12B1 LYS 55 HA -0.11 0.06 0.42 -0.75 4.32 3.94 2b12B1 LYS 55 HB2 -0.07 0.13 0.06 -0.04 1.87 1.95 2b12B1 LYS 55 HB3 -0.11 -0.05 -0.08 -0.04 1.79 1.51 2b12B1 LYS 55 HG2 -0.20 -0.11 -0.14 -0.04 1.46 0.97 2b12B1 LYS 55 HG3 -0.23 0.01 -0.17 -0.04 1.46 1.03 2b12B1 LYS 55 HD2 -0.13 0.01 0.06 -0.04 1.69 1.59 2b12B1 LYS 55 HD3 -0.13 -0.07 -0.03 -0.04 1.68 1.41 2b12B1 LYS 55 HE2 -0.29 -0.04 0.05 -0.04 2.99 2.66 2b12B1 LYS 55 HE3 -0.40 0.29 0.14 -0.04 2.99 2.97 2b12B1 ASN 56 H -0.11 0.30 -0.22 -0.55 8.53 7.96 2b12B1 ASN 56 HA -0.12 0.03 0.39 -0.75 4.76 4.31 2b12B1 ASN 56 HB2 -0.04 0.08 -0.12 -0.04 2.88 2.75 2b12B1 ASN 56 HB3 -0.07 0.06 -0.09 -0.04 2.79 2.64 2b12B1 ASN 56 HD21 0.11 -0.06 -0.03 -0.04 7.03 7.01 2b12B1 ASN 56 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 2b12B1 VAL 57 H -0.43 0.03 0.10 -0.55 8.24 7.40 2b12B1 VAL 57 HA -0.41 0.27 0.97 -0.75 4.13 4.21 2b12B1 VAL 57 HB -0.56 -0.03 -0.04 -0.04 2.12 1.45 2b12B1 VAL 57 HG13 -0.29 0.05 -0.14 -0.04 0.97 0.56 2b12B1 VAL 57 HG23 -1.11 -0.02 -0.15 -0.04 0.95 -0.37 2b12B1 LEU 58 H -0.45 0.19 0.07 -0.55 8.37 7.63 2b12B1 LEU 58 HA -0.43 0.17 0.48 -0.75 4.35 3.81 2b12B1 LEU 58 HB2 -0.39 0.02 -0.04 -0.04 1.64 1.19 2b12B1 LEU 58 HB3 -0.19 -0.06 0.08 -0.04 1.64 1.43 2b12B1 LEU 58 HG 0.02 0.03 -0.32 -0.04 1.64 1.32 2b12B1 LEU 58 HD13 0.20 0.01 -0.02 -0.04 0.93 1.07 2b12B1 LEU 58 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 2b12B1 TRP 59 H -0.12 0.72 0.04 -0.55 7.97 8.06 2b12B1 TRP 59 HA -0.15 -0.04 0.45 -0.75 4.62 4.13 2b12B1 TRP 59 HB2 -0.25 0.41 0.28 -0.04 3.23 3.63 2b12B1 TRP 59 HB3 -0.47 -0.15 -0.08 -0.04 3.23 2.49 2b12B1 TRP 59 HD1 -0.18 0.38 -0.09 -0.04 7.22 7.29 2b12B1 TRP 59 HE1 -0.24 -0.15 -0.01 -0.04 10.20 9.76 2b12B1 TRP 59 HE3 -0.27 -0.12 -0.17 -0.04 7.59 6.99 2b12B1 TRP 59 HZ2 -0.46 -0.02 -0.03 -0.04 7.44 6.89 2b12B1 TRP 59 HZ3 -0.37 0.04 -0.16 -0.04 7.13 6.60 2b12B1 TRP 59 HH2 -1.22 0.02 -0.07 -0.04 7.19 5.89 2b12B1 ASP 60 H 0.15 0.23 0.23 -0.55 8.40 8.47 2b12B1 ASP 60 HA 0.44 0.10 0.40 -0.75 4.63 4.81 2b12B1 ASP 60 HB2 0.11 -0.01 0.14 -0.04 2.71 2.90 2b12B1 ASP 60 HB3 0.12 0.17 0.10 -0.04 2.70 3.04 2b12B1 GLU 61 H 0.22 0.26 0.07 -0.55 8.60 8.60 2b12B1 GLU 61 HA 0.03 0.03 0.35 -0.75 4.29 3.95 2b12B1 GLU 61 HB2 -0.08 0.02 0.01 -0.04 2.09 2.00 2b12B1 GLU 61 HB3 -0.99 0.05 0.01 -0.04 1.99 1.03 2b12B1 GLU 61 HG2 -0.11 0.10 0.00 -0.04 2.34 2.29 2b12B1 GLU 61 HG3 -0.45 -0.01 0.06 -0.04 2.34 1.90 2b12B1 ASN 62 H 0.02 0.12 -0.35 -0.55 8.53 7.78 2b12B1 ASN 62 HA -0.00 0.12 0.73 -0.75 4.76 4.85 2b12B1 ASN 62 HB2 0.04 0.05 0.13 -0.04 2.88 3.06 2b12B1 ASN 62 HB3 0.05 0.05 0.07 -0.04 2.79 2.92 2b12B1 ASN 62 HD21 0.11 0.03 0.04 -0.04 7.03 7.16 2b12B1 ASN 62 HD22 0.06 0.06 0.03 -0.04 7.74 7.85 2b12B1 ASN 63 H 0.04 0.44 0.23 -0.55 8.53 8.69 2b12B1 ASN 63 HA -0.03 0.15 0.53 -0.75 4.76 4.65 2b12B1 ASN 63 HB2 -0.06 0.07 0.06 -0.04 2.88 2.91 2b12B1 ASN 63 HB3 -0.02 0.03 0.10 -0.04 2.79 2.86 2b12B1 ASN 63 HD21 -0.18 0.70 0.21 -0.04 7.03 7.72 2b12B1 ASN 63 HD22 -0.12 -0.03 0.07 -0.04 7.74 7.62 2b12B1 MET 64 H 0.11 0.22 -0.33 -0.55 8.47 7.91 2b12B1 MET 64 HA 0.25 0.14 0.57 -0.75 4.52 4.73 2b12B1 MET 64 HB2 0.08 0.01 -0.11 -0.04 2.15 2.09 2b12B1 MET 64 HB3 0.09 0.06 -0.16 -0.04 2.03 1.97 2b12B1 MET 64 HG2 0.02 0.01 -0.14 -0.04 2.63 2.48 2b12B1 MET 64 HG3 -0.01 -0.04 -0.19 -0.04 2.56 2.28 2b12B1 MET 64 HE3 -0.91 0.00 -0.13 -0.04 2.10 1.02 2b12B1 SER 65 H -0.01 0.28 -0.33 -0.55 8.46 7.85 2b12B1 SER 65 HA 0.01 0.06 0.45 -0.75 4.49 4.26 2b12B1 SER 65 HB2 -0.04 0.13 0.17 -0.04 3.95 4.17 2b12B1 SER 65 HB3 0.02 0.16 0.18 -0.04 3.93 4.25 2b12B1 GLU 66 H -0.05 0.22 -0.22 -0.55 8.60 8.00 2b12B1 GLU 66 HA -0.01 0.08 0.19 -0.75 4.29 3.79 2b12B1 GLU 66 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 2b12B1 GLU 66 HB3 -0.22 0.11 0.07 -0.04 1.99 1.90 2b12B1 GLU 66 HG2 0.14 0.03 0.12 -0.04 2.34 2.59 2b12B1 GLU 66 HG3 0.08 -0.03 0.03 -0.04 2.34 2.37 2b12B1 TYR 67 H -0.04 -0.07 -1.06 -0.55 8.29 6.57 2b12B1 TYR 67 HA -0.21 0.17 0.70 -0.75 4.56 4.47 2b12B1 TYR 67 HB2 -0.30 0.11 0.04 -0.04 3.06 2.87 2b12B1 TYR 67 HB3 -0.04 -0.03 0.18 -0.04 2.98 3.05 2b12B1 TYR 67 HD2 0.09 0.02 0.00 -0.04 7.15 7.22 2b12B1 TYR 67 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 2b12B1 LEU 68 H 0.04 0.75 0.04 -0.55 8.37 8.65 2b12B1 LEU 68 HA -0.12 0.03 0.15 -0.75 4.35 3.66 2b12B1 LEU 68 HB2 0.00 0.20 0.17 -0.04 1.64 1.98 2b12B1 LEU 68 HB3 0.02 -0.05 0.04 -0.04 1.64 1.60 2b12B1 LEU 68 HG -0.06 -0.05 0.01 -0.04 1.64 1.51 2b12B1 LEU 68 HD13 -0.15 0.00 -0.07 -0.04 0.93 0.68 2b12B1 LEU 68 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 2b12B1 THR 69 H -0.02 0.20 -0.76 -0.55 8.28 7.15 2b12B1 THR 69 HA 0.00 0.22 0.53 -0.75 4.39 4.39 2b12B1 THR 69 HB 0.01 0.04 0.01 -0.04 4.32 4.35 2b12B1 THR 69 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 2b12B1 ASN 70 H -0.02 0.31 -0.35 -0.55 8.53 7.92 2b12B1 ASN 70 HA -0.05 0.37 0.63 -0.75 4.76 4.95 2b12B1 ASN 70 HB2 -0.01 0.09 -0.13 -0.04 2.88 2.79 2b12B1 ASN 70 HB3 0.02 -0.04 0.06 -0.04 2.79 2.79 2b12B1 ASN 70 HD21 -0.02 -0.07 -0.01 -0.04 7.03 6.89 2b12B1 ASN 70 HD22 -0.04 0.30 0.16 -0.04 7.74 8.12 2b12B1 PRO 71 HA -0.51 0.05 0.55 -0.51 4.44 4.03 2b12B1 PRO 71 HB2 -0.10 0.10 0.14 -0.04 2.28 2.38 2b12B1 PRO 71 HB3 -0.60 -0.06 0.03 -0.04 2.02 1.35 2b12B1 PRO 71 HG2 0.17 0.02 -0.12 -0.04 2.03 2.07 2b12B1 PRO 71 HG3 -0.31 -0.01 -0.14 -0.04 2.03 1.54 2b12B1 PRO 71 HD2 -0.05 0.27 -0.00 -0.04 3.68 3.85 2b12B1 PRO 71 HD3 -0.05 0.12 -0.28 -0.04 3.65 3.39 2b12B1 LYS 72 H -0.02 0.27 -0.01 -0.55 8.42 8.11 2b12B1 LYS 72 HA 0.07 0.14 0.32 -0.75 4.32 4.11 2b12B1 LYS 72 HB2 0.01 0.03 0.07 -0.04 1.87 1.94 2b12B1 LYS 72 HB3 0.03 -0.02 0.08 -0.04 1.79 1.84 2b12B1 LYS 72 HG2 0.05 0.00 0.05 -0.04 1.46 1.52 2b12B1 LYS 72 HG3 0.04 0.07 0.07 -0.04 1.46 1.59 2b12B1 LYS 72 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2b12B1 LYS 72 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2b12B1 LYS 72 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 2b12B1 LYS 72 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 2b12B1 LYS 73 H 0.06 0.18 -0.75 -0.55 8.42 7.36 2b12B1 LYS 73 HA 0.05 0.12 0.74 -0.75 4.32 4.47 2b12B1 LYS 73 HB2 0.04 -0.08 -0.03 -0.04 1.87 1.76 2b12B1 LYS 73 HB3 0.07 0.16 0.03 -0.04 1.79 2.01 2b12B1 LYS 73 HG2 0.07 0.03 -0.11 -0.04 1.46 1.41 2b12B1 LYS 73 HG3 0.04 -0.02 0.05 -0.04 1.46 1.48 2b12B1 LYS 73 HD2 0.04 0.01 -0.02 -0.04 1.69 1.67 2b12B1 LYS 73 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 2b12B1 LYS 73 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2b12B1 LYS 73 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 2b12B1 TYR 74 H 0.23 0.25 0.05 -0.55 8.29 8.27 2b12B1 TYR 74 HA 0.08 0.06 0.59 -0.75 4.56 4.54 2b12B1 TYR 74 HB2 0.16 0.18 0.25 -0.04 3.06 3.61 2b12B1 TYR 74 HB3 0.43 -0.04 0.22 -0.04 2.98 3.54 2b12B1 TYR 74 HD2 0.19 0.00 -0.07 -0.04 7.15 7.23 2b12B1 TYR 74 HE2 -0.14 -0.07 -0.05 -0.04 6.85 6.54 2b12B1 ILE 75 H 0.33 0.51 0.02 -0.55 8.25 8.56 2b12B1 ILE 75 HA 0.05 0.24 0.76 -0.75 4.18 4.48 2b12B1 ILE 75 HB 0.41 -0.05 0.08 -0.04 1.89 2.29 2b12B1 ILE 75 HG12 0.08 0.12 -0.09 -0.04 1.49 1.56 2b12B1 ILE 75 HG13 0.49 -0.03 -0.26 -0.04 1.21 1.38 2b12B1 ILE 75 HG23 0.11 -0.01 -0.30 -0.04 0.93 0.69 2b12B1 ILE 75 HD13 0.13 -0.03 -0.05 -0.04 0.88 0.89 2b12B1 PRO 76 HA 0.05 0.16 0.58 -0.51 4.44 4.73 2b12B1 PRO 76 HB2 0.01 -0.03 0.05 -0.04 2.28 2.27 2b12B1 PRO 76 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 2b12B1 PRO 76 HG2 -0.01 0.01 0.00 -0.04 2.03 1.99 2b12B1 PRO 76 HG3 0.01 0.17 -0.15 -0.04 2.03 2.03 2b12B1 PRO 76 HD2 -0.01 0.04 0.11 -0.04 3.68 3.78 2b12B1 PRO 76 HD3 -0.02 0.41 -0.29 -0.04 3.65 3.71 2b12B1 GLY 77 H 0.05 0.22 0.19 -0.55 8.43 8.35 2b12B1 GLY 77 HA2 0.04 0.03 0.30 -0.51 4.01 3.88 2b12B1 GLY 77 HA3 0.04 0.12 0.70 -0.51 4.01 4.36 2b12B1 THR 78 H 0.09 0.29 -0.17 -0.55 8.28 7.94 2b12B1 THR 78 HA 0.12 -0.05 0.34 -0.75 4.39 4.03 2b12B1 THR 78 HB 0.18 0.07 -0.04 -0.04 4.32 4.49 2b12B1 THR 78 HG23 0.14 0.04 -0.04 -0.04 1.22 1.32 2b12B1 LYS 79 H 0.13 0.08 0.14 -0.55 8.42 8.21 2b12B1 LYS 79 HA 0.07 0.30 0.92 -0.75 4.32 4.86 2b12B1 LYS 79 HB2 0.07 0.04 0.24 -0.04 1.87 2.17 2b12B1 LYS 79 HB3 0.07 0.05 0.08 -0.04 1.79 1.94 2b12B1 LYS 79 HG2 0.09 0.02 0.05 -0.04 1.46 1.58 2b12B1 LYS 79 HG3 0.14 -0.15 0.14 -0.04 1.46 1.55 2b12B1 LYS 79 HD2 0.20 -0.02 0.04 -0.04 1.69 1.86 2b12B1 LYS 79 HD3 0.10 0.04 0.07 -0.04 1.68 1.85 2b12B1 LYS 79 HE2 0.03 0.08 0.05 -0.04 2.99 3.10 2b12B1 LYS 79 HE3 0.04 -0.04 0.03 -0.04 2.99 2.99 2b12B1 MET 80 H 0.11 0.09 -0.55 -0.55 8.47 7.57 2b12B1 MET 80 HA 0.08 0.13 0.40 -0.75 4.52 4.37 2b12B1 MET 80 HB2 0.16 -0.02 -0.03 -0.04 2.15 2.22 2b12B1 MET 80 HB3 0.13 -0.02 0.06 -0.04 2.03 2.15 2b12B1 MET 80 HG2 0.05 -0.01 -0.16 -0.04 2.63 2.47 2b12B1 MET 80 HG3 0.07 0.07 -0.27 -0.04 2.56 2.39 2b12B1 MET 80 HE3 -0.23 -0.00 -0.10 -0.04 2.10 1.72 2b12B1 ALA 81 H 0.05 0.28 0.09 -0.55 8.40 8.27 2b12B1 ALA 81 HA 0.05 0.08 0.36 -0.75 4.34 4.08 2b12B1 ALA 81 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 2b12B1 TYR 82 H 0.09 0.43 0.23 -0.55 8.29 8.49 2b12B1 TYR 82 HA -0.03 0.02 0.46 -0.75 4.56 4.25 2b12B1 TYR 82 HB2 -0.03 0.18 -0.11 -0.04 3.06 3.05 2b12B1 TYR 82 HB3 -0.06 -0.02 -0.16 -0.04 2.98 2.70 2b12B1 TYR 82 HD2 -0.09 0.05 -0.08 -0.04 7.15 6.99 2b12B1 TYR 82 HE2 -0.09 0.05 -0.02 -0.04 6.85 6.75 2b12B1 GLY 83 H -0.35 0.14 0.11 -0.55 8.43 7.78 2b12B1 GLY 83 HA2 -0.15 0.03 0.42 -0.51 4.01 3.79 2b12B1 GLY 83 HA3 -0.27 0.03 0.36 -0.51 4.01 3.62 2b12B1 GLY 84 H -1.28 0.01 -0.06 -0.55 8.43 6.56 2b12B1 GLY 84 HA2 -0.01 0.05 0.18 -0.51 4.01 3.72 2b12B1 GLY 84 HA3 -0.13 0.50 0.75 -0.51 4.01 4.62 2b12B1 LEU 85 H 0.05 0.92 0.32 -0.55 8.37 9.12 2b12B1 LEU 85 HA -0.01 0.03 0.90 -0.75 4.35 4.51 2b12B1 LEU 85 HB2 0.14 0.01 0.03 -0.04 1.64 1.78 2b12B1 LEU 85 HB3 0.06 0.02 0.08 -0.04 1.64 1.75 2b12B1 LEU 85 HG 0.06 0.02 -0.07 -0.04 1.64 1.61 2b12B1 LEU 85 HD13 0.04 -0.06 -0.29 -0.04 0.93 0.58 2b12B1 LEU 85 HD23 0.02 -0.05 0.04 -0.04 0.89 0.85 2b12B1 LYS 86 H -0.02 0.12 0.07 -0.55 8.42 8.03 2b12B1 LYS 86 HA -0.00 0.24 0.58 -0.75 4.32 4.39 2b12B1 LYS 86 HB2 -0.02 0.05 0.05 -0.04 1.87 1.92 2b12B1 LYS 86 HB3 -0.03 0.06 0.04 -0.04 1.79 1.82 2b12B1 LYS 86 HG2 -0.01 -0.07 -0.01 -0.04 1.46 1.32 2b12B1 LYS 86 HG3 -0.01 -0.04 -0.27 -0.04 1.46 1.10 2b12B1 LYS 86 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2b12B1 LYS 86 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2b12B1 LYS 86 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2b12B1 LYS 86 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 2b12B1 LYS 87 H 0.01 0.06 -0.03 -0.55 8.42 7.90 2b12B1 LYS 87 HA 0.01 0.14 0.61 -0.75 4.32 4.33 2b12B1 LYS 87 HB2 0.01 -0.02 0.14 -0.04 1.87 1.97 2b12B1 LYS 87 HB3 0.02 -0.13 0.06 -0.04 1.79 1.69 2b12B1 LYS 87 HG2 0.01 0.07 0.03 -0.04 1.46 1.53 2b12B1 LYS 87 HG3 0.00 0.01 0.03 -0.04 1.46 1.47 2b12B1 LYS 87 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 2b12B1 LYS 87 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2b12B1 LYS 87 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 2b12B1 LYS 87 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 2b12B1 GLU 88 H 0.02 0.25 0.19 -0.55 8.60 8.51 2b12B1 GLU 88 HA 0.05 0.16 0.41 -0.75 4.29 4.16 2b12B1 GLU 88 HB2 0.04 0.13 0.09 -0.04 2.09 2.31 2b12B1 GLU 88 HB3 0.03 0.01 0.17 -0.04 1.99 2.16 2b12B1 GLU 88 HG2 0.03 0.01 -0.05 -0.04 2.34 2.30 2b12B1 GLU 88 HG3 0.06 -0.10 -0.14 -0.04 2.34 2.12 2b12B1 LYS 89 H 0.03 0.12 -0.17 -0.55 8.42 7.84 2b12B1 LYS 89 HA 0.03 0.10 0.37 -0.75 4.32 4.07 2b12B1 LYS 89 HB2 0.02 0.03 0.03 -0.04 1.87 1.91 2b12B1 LYS 89 HB3 0.02 0.08 0.08 -0.04 1.79 1.93 2b12B1 LYS 89 HG2 0.02 -0.03 0.07 -0.04 1.46 1.47 2b12B1 LYS 89 HG3 0.02 -0.06 0.03 -0.04 1.46 1.40 2b12B1 LYS 89 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 2b12B1 LYS 89 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2b12B1 LYS 89 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 2b12B1 LYS 89 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2b12B1 ASP 90 H 0.03 0.17 -0.25 -0.55 8.40 7.81 2b12B1 ASP 90 HA 0.04 0.04 0.31 -0.75 4.63 4.26 2b12B1 ASP 90 HB2 0.03 0.14 0.03 -0.04 2.71 2.87 2b12B1 ASP 90 HB3 0.03 0.04 0.04 -0.04 2.70 2.77 2b12B1 ARG 91 H 0.06 0.24 -0.54 -0.55 8.46 7.67 2b12B1 ARG 91 HA 0.06 0.09 0.52 -0.75 4.34 4.26 2b12B1 ARG 91 HB2 0.06 0.05 0.07 -0.04 1.90 2.04 2b12B1 ARG 91 HB3 0.09 -0.02 -0.06 -0.04 1.80 1.77 2b12B1 ARG 91 HG2 0.04 -0.07 0.01 -0.04 1.67 1.60 2b12B1 ARG 91 HG3 0.04 0.04 -0.09 -0.04 1.67 1.63 2b12B1 ARG 91 HD2 0.05 -0.11 -0.01 -0.04 3.22 3.11 2b12B1 ARG 91 HD3 0.03 0.04 -0.17 -0.04 3.22 3.08 2b12B1 ASN 92 H 0.10 0.33 -0.21 -0.55 8.53 8.21 2b12B1 ASN 92 HA 0.40 0.12 0.46 -0.75 4.76 4.98 2b12B1 ASN 92 HB2 0.07 0.11 0.19 -0.04 2.88 3.20 2b12B1 ASN 92 HB3 0.03 -0.17 -0.02 -0.04 2.79 2.59 2b12B1 ASN 92 HD21 0.06 0.01 -0.06 -0.04 7.03 7.00 2b12B1 ASN 92 HD22 0.04 -0.07 -0.14 -0.04 7.74 7.52 2b12B1 ASP 93 H 0.09 0.44 -0.13 -0.55 8.40 8.25 2b12B1 ASP 93 HA 0.08 -0.02 0.27 -0.75 4.63 4.21 2b12B1 ASP 93 HB2 0.05 0.12 0.06 -0.04 2.71 2.89 2b12B1 ASP 93 HB3 0.05 -0.07 -0.18 -0.04 2.70 2.46 2b12B1 LEU 94 H 0.09 0.38 -0.27 -0.55 8.37 8.03 2b12B1 LEU 94 HA 0.12 0.04 0.39 -0.75 4.35 4.14 2b12B1 LEU 94 HB2 0.05 0.06 0.11 -0.04 1.64 1.82 2b12B1 LEU 94 HB3 0.07 0.08 0.08 -0.04 1.64 1.83 2b12B1 LEU 94 HG 0.08 -0.01 -0.17 -0.04 1.64 1.50 2b12B1 LEU 94 HD13 0.12 -0.03 0.02 -0.04 0.93 0.99 2b12B1 LEU 94 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.72 2b12B1 ILE 95 H 0.15 0.36 -0.30 -0.55 8.25 7.92 2b12B1 ILE 95 HA 0.15 0.06 0.46 -0.75 4.18 4.10 2b12B1 ILE 95 HB 0.03 0.08 0.07 -0.04 1.89 2.03 2b12B1 ILE 95 HG12 0.07 -0.05 -0.08 -0.04 1.49 1.39 2b12B1 ILE 95 HG13 0.05 0.21 0.06 -0.04 1.21 1.49 2b12B1 ILE 95 HG23 -0.26 0.00 -0.04 -0.04 0.93 0.60 2b12B1 ILE 95 HD13 -0.11 -0.01 -0.12 -0.04 0.88 0.61 2b12B1 THR 96 H 0.20 0.32 -0.33 -0.55 8.28 7.93 2b12B1 THR 96 HA 0.11 0.08 0.36 -0.75 4.39 4.18 2b12B1 THR 96 HB 0.13 0.10 0.01 -0.04 4.32 4.52 2b12B1 THR 96 HG23 0.05 0.05 -0.08 -0.04 1.22 1.20 2b12B1 TYR 97 H 0.24 0.21 -0.47 -0.55 8.29 7.72 2b12B1 TYR 97 HA 0.02 0.05 0.42 -0.75 4.56 4.29 2b12B1 TYR 97 HB2 0.05 0.04 0.04 -0.04 3.06 3.14 2b12B1 TYR 97 HB3 0.08 0.17 0.08 -0.04 2.98 3.27 2b12B1 TYR 97 HD2 0.07 0.10 -0.08 -0.04 7.15 7.19 2b12B1 TYR 97 HE2 -0.20 -0.01 -0.05 -0.04 6.85 6.56 2b12B1 LEU 98 H 0.24 0.41 -0.08 -0.55 8.37 8.39 2b12B1 LEU 98 HA -0.08 0.03 0.54 -0.75 4.35 4.08 2b12B1 LEU 98 HB2 0.30 0.18 0.15 -0.04 1.64 2.23 2b12B1 LEU 98 HB3 0.38 0.02 -0.01 -0.04 1.64 1.99 2b12B1 LEU 98 HG 0.21 -0.02 0.05 -0.04 1.64 1.84 2b12B1 LEU 98 HD13 0.36 -0.00 -0.04 -0.04 0.93 1.20 2b12B1 LEU 98 HD23 0.12 0.00 -0.06 -0.04 0.89 0.91 2b12B1 LYS 99 H -0.13 0.46 -0.24 -0.55 8.42 7.95 2b12B1 LYS 99 HA -0.35 0.09 0.51 -0.75 4.32 3.81 2b12B1 LYS 99 HB2 -0.76 -0.01 0.05 -0.04 1.87 1.11 2b12B1 LYS 99 HB3 -0.24 0.06 -0.00 -0.04 1.79 1.56 2b12B1 LYS 99 HG2 -0.35 0.04 0.08 -0.04 1.46 1.19 2b12B1 LYS 99 HG3 -0.59 -0.09 0.01 -0.04 1.46 0.75 2b12B1 LYS 99 HD2 -0.14 -0.02 -0.03 -0.04 1.69 1.46 2b12B1 LYS 99 HD3 -0.13 0.04 -0.16 -0.04 1.68 1.39 2b12B1 LYS 99 HE2 -0.10 0.02 -0.02 -0.04 2.99 2.86 2b12B1 LYS 99 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.83 2b12B1 LYS 100 H -0.13 0.23 -0.37 -0.55 8.42 7.59 2b12B1 LYS 100 HA -0.09 0.16 0.72 -0.75 4.32 4.36 2b12B1 LYS 100 HB2 -0.07 0.08 0.09 -0.04 1.87 1.93 2b12B1 LYS 100 HB3 -0.11 0.01 0.03 -0.04 1.79 1.68 2b12B1 LYS 100 HG2 -0.05 0.02 0.07 -0.04 1.46 1.46 2b12B1 LYS 100 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 2b12B1 LYS 100 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.57 2b12B1 LYS 100 HD3 -0.07 0.02 0.02 -0.04 1.68 1.61 2b12B1 LYS 100 HE2 -0.04 0.03 0.07 -0.04 2.99 3.01 2b12B1 LYS 100 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 2b12B1 ALA 101 H -0.22 0.17 -0.23 -0.55 8.40 7.57 2b12B1 ALA 101 HA -0.17 0.11 0.60 -0.75 4.34 4.12 2b12B1 ALA 101 HB3 -0.45 -0.01 0.03 -0.04 1.41 0.94 2b12B1 CYS 102 H -0.07 0.52 -0.06 -0.55 8.50 8.35 2b12B1 CYS 102 HA -0.12 0.20 0.87 -0.75 4.58 4.77 2b12B1 CYS 102 HB2 -0.15 -0.52 0.44 -0.04 2.97 2.69 2b12B1 CYS 102 HB3 -0.01 0.07 0.11 -0.04 2.97 3.10 2b12B1 GLU 103 H -0.05 0.30 -0.75 -0.55 8.60 7.55 2b12B1 GLU 103 HA -0.06 0.20 0.55 -0.75 4.29 4.23 2b12B1 GLU 103 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.04 2b12B1 GLU 103 HB3 -0.04 0.10 -0.00 -0.04 1.99 2.01 2b12B1 GLU 103 HG2 -0.04 0.19 -0.02 -0.04 2.34 2.42 2b12B1 GLU 103 HG3 -0.01 -0.00 -0.10 -0.04 2.34 2.19