============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 19 1.000 17.892 17.376 29.250 -99.200 -91.000 TYR 32 0.840 18.361 9.859 22.488 -99.200 -91.000 PHE 45 1.000 14.278 13.165 23.088 -99.200 -91.000 HIS 46 0.900 9.088 17.654 19.479 -99.200 -91.000 HIS 48 0.900 5.899 19.366 24.178 -99.200 -91.000 PHE 50 1.000 3.510 26.288 30.430 -99.200 -91.000 HIS 63 0.900 7.194 21.230 19.697 -99.200 -91.000 PHE 64 1.000 12.000 27.179 26.902 -99.200 -91.000 PHE 67 1.000 15.583 32.965 22.338 -99.200 -91.000 HIS 71 0.900 8.711 21.320 15.021 -99.200 -91.000 HIS 80 0.900 8.751 26.035 17.927 -99.200 -91.000 PHE 99 1.000 20.267 15.708 21.094 -99.200 -91.000 HIS 120 0.900 5.242 14.616 20.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jcwA1 VAL 1 HA 0.01 -0.08 0.25 -0.75 4.13 3.56 2jcwA1 VAL 1 HB 0.01 -0.05 -0.00 -0.04 2.12 2.04 2jcwA1 VAL 1 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 2jcwA1 VAL 1 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 2jcwA1 GLN 2 H 0.02 0.22 0.21 -0.55 8.47 8.37 2jcwA1 GLN 2 HA 0.06 0.35 1.06 -0.75 4.36 5.07 2jcwA1 GLN 2 HB2 0.02 -0.09 -0.08 -0.04 2.15 1.97 2jcwA1 GLN 2 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 2jcwA1 GLN 2 HG2 0.03 0.12 -0.08 -0.04 2.40 2.42 2jcwA1 GLN 2 HG3 0.02 0.00 -0.20 -0.04 2.39 2.17 2jcwA1 GLN 2 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.84 2jcwA1 GLN 2 HE22 0.01 0.01 -0.06 -0.04 7.69 7.62 2jcwA1 ALA 3 H 0.13 0.65 0.39 -0.55 8.40 9.02 2jcwA1 ALA 3 HA 0.04 0.18 0.93 -0.75 4.34 4.75 2jcwA1 ALA 3 HB3 -0.01 -0.02 -0.13 -0.04 1.41 1.21 2jcwA1 VAL 4 H 0.08 0.65 0.35 -0.55 8.24 8.78 2jcwA1 VAL 4 HA 0.20 0.28 0.95 -0.75 4.13 4.81 2jcwA1 VAL 4 HB 0.07 -0.00 -0.14 -0.04 2.12 2.00 2jcwA1 VAL 4 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 2jcwA1 VAL 4 HG23 0.05 -0.00 -0.11 -0.04 0.95 0.85 2jcwA1 ALA 5 H 0.16 0.69 0.34 -0.55 8.40 9.04 2jcwA1 ALA 5 HA 0.08 0.32 0.81 -0.75 4.34 4.79 2jcwA1 ALA 5 HB3 0.16 -0.02 -0.18 -0.04 1.41 1.33 2jcwA1 VAL 6 H 0.05 0.23 0.12 -0.55 8.24 8.09 2jcwA1 VAL 6 HA 0.04 0.21 1.02 -0.75 4.13 4.65 2jcwA1 VAL 6 HB 0.02 -0.03 0.19 -0.04 2.12 2.27 2jcwA1 VAL 6 HG13 0.02 0.02 -0.04 -0.04 0.97 0.93 2jcwA1 VAL 6 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.89 2jcwA1 LEU 7 H 0.05 0.52 0.08 -0.55 8.37 8.47 2jcwA1 LEU 7 HA 0.03 0.19 0.35 -0.75 4.35 4.17 2jcwA1 LEU 7 HB2 0.04 -0.13 -0.06 -0.04 1.64 1.45 2jcwA1 LEU 7 HB3 0.03 -0.00 -0.29 -0.04 1.64 1.34 2jcwA1 LEU 7 HG 0.09 0.01 -0.37 -0.04 1.64 1.33 2jcwA1 LEU 7 HD13 0.12 0.00 -0.32 -0.04 0.93 0.69 2jcwA1 LEU 7 HD23 0.09 0.01 -0.44 -0.04 0.89 0.51 2jcwA1 LYS 8 H 0.01 0.66 0.43 -0.55 8.42 8.97 2jcwA1 LYS 8 HA 0.01 0.20 1.01 -0.75 4.32 4.78 2jcwA1 LYS 8 HB2 0.01 0.03 0.13 -0.04 1.87 1.99 2jcwA1 LYS 8 HB3 0.00 -0.01 0.13 -0.04 1.79 1.87 2jcwA1 LYS 8 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2jcwA1 LYS 8 HG3 0.01 -0.02 -0.50 -0.04 1.46 0.91 2jcwA1 LYS 8 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2jcwA1 LYS 8 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2jcwA1 LYS 8 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2jcwA1 LYS 8 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2jcwA1 GLY 9 H 0.00 0.35 0.35 -0.55 8.43 8.59 2jcwA1 GLY 9 HA2 -0.01 0.04 0.56 -0.51 4.01 4.09 2jcwA1 GLY 9 HA3 -0.01 0.42 0.63 -0.51 4.01 4.54 2jcwA1 ASP 10 H -0.00 0.22 0.25 -0.55 8.40 8.32 2jcwA1 ASP 10 HA 0.00 0.21 0.92 -0.75 4.63 5.01 2jcwA1 ASP 10 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2jcwA1 ASP 10 HB3 0.00 0.02 0.22 -0.04 2.70 2.90 2jcwA1 ALA 11 H -0.00 0.17 -0.02 -0.55 8.40 8.00 2jcwA1 ALA 11 HA 0.00 0.26 0.95 -0.75 4.34 4.80 2jcwA1 ALA 11 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2jcwA1 GLY 12 H 0.00 0.11 -0.23 -0.55 8.43 7.77 2jcwA1 GLY 12 HA2 0.00 -0.02 0.25 -0.51 4.01 3.73 2jcwA1 GLY 12 HA3 0.00 0.18 0.58 -0.51 4.01 4.26 2jcwA1 VAL 13 H -0.00 -0.08 -0.35 -0.55 8.24 7.26 2jcwA1 VAL 13 HA -0.00 0.43 0.90 -0.75 4.13 4.70 2jcwA1 VAL 13 HB -0.01 -0.13 -0.23 -0.04 2.12 1.72 2jcwA1 VAL 13 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.67 2jcwA1 VAL 13 HG23 -0.00 0.04 -0.33 -0.04 0.95 0.61 2jcwA1 SER 14 H 0.00 0.62 0.31 -0.55 8.46 8.84 2jcwA1 SER 14 HA 0.01 0.24 0.45 -0.75 4.49 4.44 2jcwA1 SER 14 HB2 0.01 0.05 0.20 -0.04 3.95 4.17 2jcwA1 SER 14 HB3 0.00 0.02 -0.15 -0.04 3.93 3.76 2jcwA1 GLY 15 H 0.02 0.50 0.37 -0.55 8.43 8.78 2jcwA1 GLY 15 HA2 0.02 0.05 0.52 -0.51 4.01 4.09 2jcwA1 GLY 15 HA3 0.03 0.07 0.68 -0.51 4.01 4.27 2jcwA1 VAL 16 H 0.04 0.63 0.42 -0.55 8.24 8.78 2jcwA1 VAL 16 HA 0.05 0.23 1.07 -0.75 4.13 4.73 2jcwA1 VAL 16 HB 0.01 -0.03 0.12 -0.04 2.12 2.17 2jcwA1 VAL 16 HG13 0.02 0.00 -0.15 -0.04 0.97 0.80 2jcwA1 VAL 16 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 2jcwA1 VAL 17 H 0.07 0.66 0.35 -0.55 8.24 8.77 2jcwA1 VAL 17 HA 0.03 0.31 1.12 -0.75 4.13 4.83 2jcwA1 VAL 17 HB 0.13 -0.07 0.07 -0.04 2.12 2.22 2jcwA1 VAL 17 HG13 -0.25 0.02 -0.17 -0.04 0.97 0.52 2jcwA1 VAL 17 HG23 0.29 -0.02 -0.27 -0.04 0.95 0.91 2jcwA1 LYS 18 H -0.16 0.75 0.41 -0.55 8.42 8.87 2jcwA1 LYS 18 HA 0.02 0.22 1.14 -0.75 4.32 4.94 2jcwA1 LYS 18 HB2 -0.09 -0.05 0.05 -0.04 1.87 1.74 2jcwA1 LYS 18 HB3 -0.02 0.05 0.11 -0.04 1.79 1.89 2jcwA1 LYS 18 HG2 -0.05 0.02 -0.10 -0.04 1.46 1.29 2jcwA1 LYS 18 HG3 -0.04 -0.02 -0.05 -0.04 1.46 1.31 2jcwA1 LYS 18 HD2 0.02 0.09 -0.06 -0.04 1.69 1.70 2jcwA1 LYS 18 HD3 0.00 -0.05 -0.19 -0.04 1.68 1.40 2jcwA1 LYS 18 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 2jcwA1 LYS 18 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 2jcwA1 PHE 19 H 0.18 0.66 0.39 -0.55 8.34 9.03 2jcwA1 PHE 19 HA -0.04 0.37 1.01 -0.75 4.62 5.21 2jcwA1 PHE 19 HB2 -0.01 -0.10 -0.06 -0.04 3.15 2.93 2jcwA1 PHE 19 HB3 -0.02 0.01 -0.17 -0.04 3.06 2.84 2jcwA1 PHE 19 HD2 -0.02 0.02 -0.34 -0.04 7.28 6.91 2jcwA1 PHE 19 HE2 -0.01 -0.01 -0.25 -0.04 7.38 7.07 2jcwA1 PHE 19 HZ -0.05 -0.01 -0.23 -0.04 7.32 6.99 2jcwA1 GLU 20 H 0.09 0.39 0.26 -0.55 8.60 8.79 2jcwA1 GLU 20 HA 0.06 0.38 0.98 -0.75 4.29 4.96 2jcwA1 GLU 20 HB2 0.02 -0.00 -0.13 -0.04 2.09 1.93 2jcwA1 GLU 20 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 2jcwA1 GLU 20 HG2 0.02 -0.06 -0.20 -0.04 2.34 2.05 2jcwA1 GLU 20 HG3 0.02 0.18 0.02 -0.04 2.34 2.52 2jcwA1 GLN 21 H 0.04 0.82 0.22 -0.55 8.47 9.01 2jcwA1 GLN 21 HA 0.03 0.15 0.69 -0.75 4.36 4.48 2jcwA1 GLN 21 HB2 0.05 -0.06 -0.15 -0.04 2.15 1.96 2jcwA1 GLN 21 HB3 0.03 -0.07 -0.03 -0.04 2.02 1.91 2jcwA1 GLN 21 HG2 0.03 -0.04 -0.27 -0.04 2.40 2.08 2jcwA1 GLN 21 HG3 0.04 0.21 -0.23 -0.04 2.39 2.37 2jcwA1 GLN 21 HE21 0.04 -0.05 0.06 -0.04 6.97 6.99 2jcwA1 GLN 21 HE22 0.04 0.69 -0.01 -0.04 7.69 8.37 2jcwA1 ALA 22 H 0.02 0.12 0.10 -0.55 8.40 8.09 2jcwA1 ALA 22 HA 0.02 0.22 0.57 -0.75 4.34 4.38 2jcwA1 ALA 22 HB3 0.01 -0.03 0.09 -0.04 1.41 1.45 2jcwA1 SER 23 H 0.02 0.18 0.12 -0.55 8.46 8.24 2jcwA1 SER 23 HA 0.02 0.23 0.76 -0.75 4.49 4.73 2jcwA1 SER 23 HB2 0.02 -0.10 0.08 -0.04 3.95 3.91 2jcwA1 SER 23 HB3 0.01 0.12 0.01 -0.04 3.93 4.04 2jcwA1 GLU 24 H 0.02 0.15 0.11 -0.55 8.60 8.33 2jcwA1 GLU 24 HA 0.03 0.09 0.31 -0.75 4.29 3.96 2jcwA1 GLU 24 HB2 0.02 -0.04 0.07 -0.04 2.09 2.09 2jcwA1 GLU 24 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 2jcwA1 GLU 24 HG2 0.04 0.07 -0.12 -0.04 2.34 2.29 2jcwA1 GLU 24 HG3 0.03 0.17 -0.06 -0.04 2.34 2.44 2jcwA1 SER 25 H 0.02 -0.05 -0.24 -0.55 8.46 7.64 2jcwA1 SER 25 HA 0.03 0.17 0.53 -0.75 4.49 4.46 2jcwA1 SER 25 HB2 0.02 0.03 0.01 -0.04 3.95 3.97 2jcwA1 SER 25 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 2jcwA1 GLU 26 H 0.02 0.06 -0.25 -0.55 8.60 7.89 2jcwA1 GLU 26 HA 0.03 0.07 0.57 -0.75 4.29 4.20 2jcwA1 GLU 26 HB2 0.03 -0.06 0.15 -0.04 2.09 2.17 2jcwA1 GLU 26 HB3 0.03 0.13 0.12 -0.04 1.99 2.22 2jcwA1 GLU 26 HG2 0.02 -0.12 0.03 -0.04 2.34 2.22 2jcwA1 GLU 26 HG3 0.02 -0.02 0.06 -0.04 2.34 2.35 2jcwA1 PRO 27 HA 0.06 0.21 0.50 -0.51 4.44 4.70 2jcwA1 PRO 27 HB2 0.05 -0.04 -0.10 -0.04 2.28 2.14 2jcwA1 PRO 27 HB3 0.06 -0.04 -0.17 -0.04 2.02 1.83 2jcwA1 PRO 27 HG2 0.04 -0.02 0.03 -0.04 2.03 2.03 2jcwA1 PRO 27 HG3 0.04 0.07 0.03 -0.04 2.03 2.12 2jcwA1 PRO 27 HD2 0.03 0.03 0.20 -0.04 3.68 3.89 2jcwA1 PRO 27 HD3 0.03 0.10 0.25 -0.04 3.65 3.98 2jcwA1 THR 28 H 0.08 0.68 0.41 -0.55 8.28 8.91 2jcwA1 THR 28 HA 0.06 0.25 0.91 -0.75 4.39 4.84 2jcwA1 THR 28 HB 0.12 -0.00 0.10 -0.04 4.32 4.50 2jcwA1 THR 28 HG23 0.18 -0.03 -0.29 -0.04 1.22 1.04 2jcwA1 THR 29 H 0.02 0.63 0.37 -0.55 8.28 8.75 2jcwA1 THR 29 HA -0.06 0.19 1.00 -0.75 4.39 4.77 2jcwA1 THR 29 HB -0.03 -0.03 0.19 -0.04 4.32 4.41 2jcwA1 THR 29 HG23 -0.08 -0.02 -0.18 -0.04 1.22 0.91 2jcwA1 VAL 30 H -0.40 0.80 0.39 -0.55 8.24 8.49 2jcwA1 VAL 30 HA -0.44 0.35 1.07 -0.75 4.13 4.35 2jcwA1 VAL 30 HB -1.55 -0.06 0.11 -0.04 2.12 0.58 2jcwA1 VAL 30 HG13 -0.38 -0.00 -0.18 -0.04 0.97 0.36 2jcwA1 VAL 30 HG23 -0.14 0.01 -0.18 -0.04 0.95 0.60 2jcwA1 SER 31 H -0.28 0.63 0.36 -0.55 8.46 8.62 2jcwA1 SER 31 HA -0.23 0.26 1.18 -0.75 4.49 4.95 2jcwA1 SER 31 HB2 -0.13 -0.08 0.10 -0.04 3.95 3.79 2jcwA1 SER 31 HB3 -0.16 0.03 0.06 -0.04 3.93 3.83 2jcwA1 TYR 32 H -0.62 0.70 0.43 -0.55 8.29 8.26 2jcwA1 TYR 32 HA -0.06 0.33 1.17 -0.75 4.56 5.24 2jcwA1 TYR 32 HB2 -0.10 -0.01 -0.04 -0.04 3.06 2.88 2jcwA1 TYR 32 HB3 0.05 0.00 -0.22 -0.04 2.98 2.77 2jcwA1 TYR 32 HD2 -0.05 0.05 -0.41 -0.04 7.15 6.71 2jcwA1 TYR 32 HE2 0.15 -0.02 -0.36 -0.04 6.85 6.58 2jcwA1 GLU 33 H 0.08 0.53 0.28 -0.55 8.60 8.95 2jcwA1 GLU 33 HA -0.01 0.21 0.86 -0.75 4.29 4.60 2jcwA1 GLU 33 HB2 -0.05 0.02 -0.02 -0.04 2.09 2.00 2jcwA1 GLU 33 HB3 -0.01 -0.06 0.23 -0.04 1.99 2.11 2jcwA1 GLU 33 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.21 2jcwA1 GLU 33 HG3 -0.04 0.01 0.10 -0.04 2.34 2.38 2jcwA1 ILE 34 H 0.05 0.74 0.35 -0.55 8.25 8.85 2jcwA1 ILE 34 HA 0.01 0.20 1.16 -0.75 4.18 4.79 2jcwA1 ILE 34 HB -0.05 -0.05 0.08 -0.04 1.89 1.82 2jcwA1 ILE 34 HG12 0.01 0.00 -0.26 -0.04 1.49 1.20 2jcwA1 ILE 34 HG13 0.05 -0.11 -0.40 -0.04 1.21 0.70 2jcwA1 ILE 34 HG23 -0.02 0.02 -0.18 -0.04 0.93 0.70 2jcwA1 ILE 34 HD13 -0.36 0.00 -0.19 -0.04 0.88 0.29 2jcwA1 ALA 35 H 0.00 0.73 0.43 -0.55 8.40 9.01 2jcwA1 ALA 35 HA -0.00 0.21 1.13 -0.75 4.34 4.92 2jcwA1 ALA 35 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 2jcwA1 GLY 36 H -0.00 0.17 0.18 -0.55 8.43 8.23 2jcwA1 GLY 36 HA2 -0.00 -0.01 0.36 -0.51 4.01 3.85 2jcwA1 GLY 36 HA3 -0.00 0.38 0.69 -0.51 4.01 4.57 2jcwA1 ASN 37 H -0.01 0.32 -0.04 -0.55 8.53 8.26 2jcwA1 ASN 37 HA -0.00 0.10 0.48 -0.75 4.76 4.58 2jcwA1 ASN 37 HB2 -0.01 0.03 -0.15 -0.04 2.88 2.71 2jcwA1 ASN 37 HB3 -0.01 -0.07 0.00 -0.04 2.79 2.68 2jcwA1 ASN 37 HD21 -0.03 -0.11 -0.32 -0.04 7.03 6.53 2jcwA1 ASN 37 HD22 -0.01 0.30 -0.09 -0.04 7.74 7.90 2jcwA1 SER 38 H 0.00 0.09 0.06 -0.55 8.46 8.07 2jcwA1 SER 38 HA 0.00 0.09 0.42 -0.75 4.49 4.25 2jcwA1 SER 38 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.83 2jcwA1 SER 38 HB3 0.01 0.07 0.01 -0.04 3.93 3.98 2jcwA1 PRO 39 HA 0.00 0.06 0.54 -0.51 4.44 4.53 2jcwA1 PRO 39 HB2 0.00 -0.04 0.00 -0.04 2.28 2.20 2jcwA1 PRO 39 HB3 0.00 0.03 -0.16 -0.04 2.02 1.84 2jcwA1 PRO 39 HG2 0.00 0.00 0.02 -0.04 2.03 2.01 2jcwA1 PRO 39 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 2jcwA1 PRO 39 HD2 0.00 0.04 0.18 -0.04 3.68 3.87 2jcwA1 PRO 39 HD3 0.00 0.20 0.10 -0.04 3.65 3.91 2jcwA1 ASN 40 H 0.00 0.35 -0.27 -0.55 8.53 8.06 2jcwA1 ASN 40 HA 0.00 0.19 0.30 -0.75 4.76 4.50 2jcwA1 ASN 40 HB2 0.00 0.12 -0.08 -0.04 2.88 2.88 2jcwA1 ASN 40 HB3 0.00 -0.03 0.11 -0.04 2.79 2.84 2jcwA1 ASN 40 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 2jcwA1 ASN 40 HD22 0.00 0.09 -0.20 -0.04 7.74 7.59 2jcwA1 ALA 41 H 0.00 0.09 -0.09 -0.55 8.40 7.85 2jcwA1 ALA 41 HA 0.00 0.17 0.83 -0.75 4.34 4.59 2jcwA1 ALA 41 HB3 0.00 0.05 -0.19 -0.04 1.41 1.23 2jcwA1 GLU 42 H 0.01 0.21 0.14 -0.55 8.60 8.40 2jcwA1 GLU 42 HA -0.01 0.35 0.90 -0.75 4.29 4.78 2jcwA1 GLU 42 HB2 0.01 -0.04 0.10 -0.04 2.09 2.11 2jcwA1 GLU 42 HB3 0.01 -0.05 -0.06 -0.04 1.99 1.85 2jcwA1 GLU 42 HG2 -0.00 0.05 -0.12 -0.04 2.34 2.23 2jcwA1 GLU 42 HG3 0.00 -0.01 -0.20 -0.04 2.34 2.09 2jcwA1 ARG 43 H -0.03 0.57 0.27 -0.55 8.46 8.72 2jcwA1 ARG 43 HA 0.03 0.29 0.87 -0.75 4.34 4.77 2jcwA1 ARG 43 HB2 -0.05 -0.08 0.00 -0.04 1.90 1.73 2jcwA1 ARG 43 HB3 0.01 0.22 -0.02 -0.04 1.80 1.98 2jcwA1 ARG 43 HG2 -0.00 -0.15 -0.62 -0.04 1.67 0.86 2jcwA1 ARG 43 HG3 -0.01 -0.03 -0.17 -0.04 1.67 1.41 2jcwA1 ARG 43 HD2 0.04 0.20 -0.25 -0.04 3.22 3.18 2jcwA1 ARG 43 HD3 0.03 0.09 -0.32 -0.04 3.22 2.98 2jcwA1 GLY 44 H 0.07 0.72 0.32 -0.55 8.43 8.99 2jcwA1 GLY 44 HA2 0.02 0.09 0.52 -0.51 4.01 4.12 2jcwA1 GLY 44 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 2jcwA1 PHE 45 H -0.27 0.50 0.26 -0.55 8.34 8.28 2jcwA1 PHE 45 HA -0.18 0.24 0.91 -0.75 4.62 4.84 2jcwA1 PHE 45 HB2 -0.17 0.00 -0.24 -0.04 3.15 2.70 2jcwA1 PHE 45 HB3 -0.16 0.05 -0.10 -0.04 3.06 2.81 2jcwA1 PHE 45 HD2 -0.10 0.09 -0.11 -0.04 7.28 7.12 2jcwA1 PHE 45 HE2 -0.03 -0.03 -0.23 -0.04 7.38 7.05 2jcwA1 PHE 45 HZ -0.06 -0.03 -0.20 -0.04 7.32 6.98 2jcwA1 HIS 46 H -0.11 0.59 0.30 -0.55 8.41 8.65 2jcwA1 HIS 46 HA -0.14 0.22 1.01 -0.75 4.63 4.97 2jcwA1 HIS 46 HB2 -0.11 -0.02 -0.26 -0.04 3.26 2.83 2jcwA1 HIS 46 HB3 -0.32 0.06 -0.01 -0.04 3.20 2.89 2jcwA1 HIS 46 HD2 0.00 -0.14 0.06 -0.04 6.97 6.85 2jcwA1 HIS 46 HE1 -0.22 -0.01 -0.11 -0.04 7.75 7.36 2jcwA1 ILE 47 H 0.05 0.56 0.35 -0.55 8.25 8.66 2jcwA1 ILE 47 HA 0.06 0.30 0.98 -0.75 4.18 4.77 2jcwA1 ILE 47 HB 0.08 -0.12 0.22 -0.04 1.89 2.03 2jcwA1 ILE 47 HG12 0.03 0.03 -0.11 -0.04 1.49 1.39 2jcwA1 ILE 47 HG13 0.01 -0.05 -0.14 -0.04 1.21 0.98 2jcwA1 ILE 47 HG23 -0.09 0.02 -0.06 -0.04 0.93 0.76 2jcwA1 ILE 47 HD13 0.09 0.00 -0.11 -0.04 0.88 0.83 2jcwA1 HIS 48 H 0.20 0.61 0.28 -0.55 8.41 8.95 2jcwA1 HIS 48 HA 0.06 0.02 0.88 -0.75 4.63 4.84 2jcwA1 HIS 48 HB2 0.03 -0.06 -0.05 -0.04 3.26 3.15 2jcwA1 HIS 48 HB3 0.03 0.25 -0.24 -0.04 3.20 3.20 2jcwA1 HIS 48 HD2 0.11 0.01 -0.55 -0.04 6.97 6.49 2jcwA1 HIS 48 HE1 0.35 -0.08 -0.11 -0.04 7.75 7.87 2jcwA1 GLU 49 H -0.09 0.70 0.10 -0.55 8.60 8.76 2jcwA1 GLU 49 HA -0.23 -0.02 0.26 -0.75 4.29 3.55 2jcwA1 GLU 49 HB2 -0.29 0.00 -0.02 -0.04 2.09 1.74 2jcwA1 GLU 49 HB3 -1.05 0.02 0.09 -0.04 1.99 1.01 2jcwA1 GLU 49 HG2 -1.04 0.02 -0.18 -0.04 2.34 1.10 2jcwA1 GLU 49 HG3 -0.14 -0.04 0.04 -0.04 2.34 2.15 2jcwA1 PHE 50 H -0.12 0.66 0.08 -0.55 8.34 8.42 2jcwA1 PHE 50 HA -0.04 0.24 1.07 -0.75 4.62 5.14 2jcwA1 PHE 50 HB2 0.01 0.16 0.06 -0.04 3.15 3.35 2jcwA1 PHE 50 HB3 -0.01 -0.08 0.02 -0.04 3.06 2.95 2jcwA1 PHE 50 HD2 0.01 0.07 -0.16 -0.04 7.28 7.16 2jcwA1 PHE 50 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 2jcwA1 PHE 50 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.23 2jcwA1 GLY 51 H 0.11 0.26 0.17 -0.55 8.43 8.43 2jcwA1 GLY 51 HA2 0.03 0.10 0.39 -0.51 4.01 4.01 2jcwA1 GLY 51 HA3 0.01 0.25 0.27 -0.51 4.01 4.04 2jcwA1 ASP 52 H 0.11 0.36 -0.75 -0.55 8.40 7.57 2jcwA1 ASP 52 HA 0.01 0.08 0.70 -0.75 4.63 4.67 2jcwA1 ASP 52 HB2 0.00 0.01 -0.07 -0.04 2.71 2.61 2jcwA1 ASP 52 HB3 0.05 0.31 -0.01 -0.04 2.70 3.01 2jcwA1 ALA 53 H 0.01 0.21 0.04 -0.55 8.40 8.11 2jcwA1 ALA 53 HA 0.01 0.38 0.75 -0.75 4.34 4.72 2jcwA1 ALA 53 HB3 0.00 0.01 0.00 -0.04 1.41 1.39 2jcwA1 THR 54 H -0.00 0.11 -0.28 -0.55 8.28 7.56 2jcwA1 THR 54 HA -0.00 0.12 0.42 -0.75 4.39 4.17 2jcwA1 THR 54 HB -0.01 0.03 0.05 -0.04 4.32 4.34 2jcwA1 THR 54 HG23 -0.01 -0.00 0.01 -0.04 1.22 1.18 2jcwA1 ASN 55 H 0.00 0.12 -0.44 -0.55 8.53 7.66 2jcwA1 ASN 55 HA 0.00 0.23 0.80 -0.75 4.76 5.03 2jcwA1 ASN 55 HB2 -0.00 0.06 -0.13 -0.04 2.88 2.76 2jcwA1 ASN 55 HB3 0.01 -0.08 0.07 -0.04 2.79 2.74 2jcwA1 ASN 55 HD21 0.01 0.02 -0.02 -0.04 7.03 6.99 2jcwA1 ASN 55 HD22 0.01 0.01 -0.05 -0.04 7.74 7.68 2jcwA1 GLY 56 H 0.00 0.29 -0.20 -0.55 8.43 7.98 2jcwA1 GLY 56 HA2 -0.00 0.12 0.30 -0.51 4.01 3.91 2jcwA1 GLY 56 HA3 -0.00 -0.02 0.39 -0.51 4.01 3.86 2jcwA1 CYS 57 H -0.01 0.15 0.21 -0.55 8.50 8.29 2jcwA1 CYS 57 HA -0.03 0.20 0.63 -0.75 4.58 4.62 2jcwA1 CYS 57 HB2 -0.05 0.04 0.08 -0.04 2.97 3.00 2jcwA1 CYS 57 HB3 -0.10 0.03 0.05 -0.04 2.97 2.90 2jcwA1 VAL 58 H 0.01 0.22 0.01 -0.55 8.24 7.93 2jcwA1 VAL 58 HA 0.04 0.08 0.44 -0.75 4.13 3.93 2jcwA1 VAL 58 HB 0.02 0.20 0.14 -0.04 2.12 2.45 2jcwA1 VAL 58 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.86 2jcwA1 VAL 58 HG23 0.02 -0.03 0.05 -0.04 0.95 0.94 2jcwA1 SER 59 H 0.03 0.28 -0.27 -0.55 8.46 7.95 2jcwA1 SER 59 HA 0.06 0.07 0.38 -0.75 4.49 4.25 2jcwA1 SER 59 HB2 0.02 -0.02 0.00 -0.04 3.95 3.91 2jcwA1 SER 59 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 2jcwA1 ALA 60 H 0.06 0.22 -0.84 -0.55 8.40 7.30 2jcwA1 ALA 60 HA 0.14 0.13 0.38 -0.75 4.34 4.23 2jcwA1 ALA 60 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 2jcwA1 GLY 61 H 0.18 0.31 -0.32 -0.55 8.43 8.05 2jcwA1 GLY 61 HA2 0.21 -0.01 0.27 -0.51 4.01 3.97 2jcwA1 GLY 61 HA3 0.28 0.06 0.47 -0.51 4.01 4.30 2jcwA1 PRO 62 HA -0.02 0.08 0.48 -0.51 4.44 4.47 2jcwA1 PRO 62 HB2 -0.17 0.08 0.12 -0.04 2.28 2.28 2jcwA1 PRO 62 HB3 -0.06 -0.02 0.10 -0.04 2.02 2.00 2jcwA1 PRO 62 HG2 -0.14 0.07 -0.06 -0.04 2.03 1.87 2jcwA1 PRO 62 HG3 -0.04 0.03 0.05 -0.04 2.03 2.03 2jcwA1 PRO 62 HD2 -0.03 0.11 0.23 -0.04 3.68 3.95 2jcwA1 PRO 62 HD3 0.11 0.09 0.17 -0.04 3.65 3.97 2jcwA1 HIS 63 H -0.32 0.10 0.13 -0.55 8.41 7.78 2jcwA1 HIS 63 HA -0.47 0.17 0.57 -0.75 4.63 4.14 2jcwA1 HIS 63 HB2 -0.44 -0.01 0.05 -0.04 3.26 2.82 2jcwA1 HIS 63 HB3 -0.14 -0.00 -0.02 -0.04 3.20 2.99 2jcwA1 HIS 63 HD2 -0.90 0.01 -0.13 -0.04 6.97 5.90 2jcwA1 HIS 63 HE1 -0.74 0.01 -0.06 -0.04 7.75 6.91 2jcwA1 PHE 64 H 0.07 0.67 0.27 -0.55 8.34 8.79 2jcwA1 PHE 64 HA -0.21 0.03 0.38 -0.75 4.62 4.08 2jcwA1 PHE 64 HB2 -0.12 0.11 -0.29 -0.04 3.15 2.81 2jcwA1 PHE 64 HB3 -0.09 -0.11 0.07 -0.04 3.06 2.90 2jcwA1 PHE 64 HD2 -0.14 -0.06 -0.06 -0.04 7.28 6.98 2jcwA1 PHE 64 HE2 -0.13 0.11 -0.03 -0.04 7.38 7.30 2jcwA1 PHE 64 HZ -0.14 0.02 -0.02 -0.04 7.32 7.13 2jcwA1 ASN 65 H -0.35 0.19 0.11 -0.55 8.53 7.94 2jcwA1 ASN 65 HA -0.35 -0.06 0.80 -0.75 4.76 4.39 2jcwA1 ASN 65 HB2 -0.56 0.09 -0.33 -0.04 2.88 2.03 2jcwA1 ASN 65 HB3 -0.30 0.08 0.15 -0.04 2.79 2.68 2jcwA1 ASN 65 HD21 0.07 0.32 0.06 -0.04 7.03 7.44 2jcwA1 ASN 65 HD22 -0.19 0.01 0.06 -0.04 7.74 7.57 2jcwA1 PRO 66 HA -0.34 0.12 0.45 -0.51 4.44 4.16 2jcwA1 PRO 66 HB2 -0.68 0.06 0.04 -0.04 2.28 1.66 2jcwA1 PRO 66 HB3 -0.51 0.08 0.11 -0.04 2.02 1.65 2jcwA1 PRO 66 HG2 -1.65 0.02 0.06 -0.04 2.03 0.42 2jcwA1 PRO 66 HG3 -0.96 0.14 0.05 -0.04 2.03 1.21 2jcwA1 PRO 66 HD2 -0.91 0.02 0.09 -0.04 3.68 2.84 2jcwA1 PRO 66 HD3 -2.27 0.14 -0.02 -0.04 3.65 1.46 2jcwA1 PHE 67 H -0.44 0.03 -0.26 -0.55 8.34 7.12 2jcwA1 PHE 67 HA -0.06 0.21 0.66 -0.75 4.62 4.67 2jcwA1 PHE 67 HB2 -0.06 -0.01 0.01 -0.04 3.15 3.06 2jcwA1 PHE 67 HB3 -0.04 0.03 0.11 -0.04 3.06 3.12 2jcwA1 PHE 67 HD2 -0.06 0.05 -0.04 -0.04 7.28 7.18 2jcwA1 PHE 67 HE2 -0.04 0.04 -0.03 -0.04 7.38 7.31 2jcwA1 PHE 67 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 2jcwA1 LYS 68 H -0.07 0.31 -0.37 -0.55 8.42 7.73 2jcwA1 LYS 68 HA -0.01 0.06 0.33 -0.75 4.32 3.95 2jcwA1 LYS 68 HB2 0.03 0.09 -0.10 -0.04 1.87 1.85 2jcwA1 LYS 68 HB3 0.01 -0.04 0.16 -0.04 1.79 1.88 2jcwA1 LYS 68 HG2 -0.04 0.02 0.04 -0.04 1.46 1.44 2jcwA1 LYS 68 HG3 -0.03 0.09 -0.13 -0.04 1.46 1.35 2jcwA1 LYS 68 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2jcwA1 LYS 68 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 2jcwA1 LYS 68 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 2jcwA1 LYS 68 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 2jcwA1 LYS 69 H 0.11 -0.03 -0.11 -0.55 8.42 7.83 2jcwA1 LYS 69 HA 0.04 0.17 0.76 -0.75 4.32 4.53 2jcwA1 LYS 69 HB2 0.09 0.11 -0.09 -0.04 1.87 1.93 2jcwA1 LYS 69 HB3 0.01 -0.09 0.06 -0.04 1.79 1.73 2jcwA1 LYS 69 HG2 0.05 0.11 -0.20 -0.04 1.46 1.39 2jcwA1 LYS 69 HG3 0.12 -0.09 -0.20 -0.04 1.46 1.25 2jcwA1 LYS 69 HD2 0.03 0.08 0.09 -0.04 1.69 1.84 2jcwA1 LYS 69 HD3 0.00 -0.08 0.04 -0.04 1.68 1.60 2jcwA1 LYS 69 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2jcwA1 LYS 69 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 2jcwA1 THR 70 H -0.02 0.07 0.03 -0.55 8.28 7.81 2jcwA1 THR 70 HA 0.02 0.22 0.80 -0.75 4.39 4.67 2jcwA1 THR 70 HB -0.04 0.04 0.19 -0.04 4.32 4.46 2jcwA1 THR 70 HG23 0.00 -0.01 0.00 -0.04 1.22 1.17 2jcwA1 HIS 71 H -0.13 0.63 0.19 -0.55 8.41 8.55 2jcwA1 HIS 71 HA -0.84 -0.08 0.41 -0.75 4.63 3.36 2jcwA1 HIS 71 HB2 -0.16 0.15 -0.34 -0.04 3.26 2.87 2jcwA1 HIS 71 HB3 -0.14 -0.04 -0.14 -0.04 3.20 2.83 2jcwA1 HIS 71 HD2 -0.04 -0.10 -0.28 -0.04 6.97 6.50 2jcwA1 HIS 71 HE1 -0.12 0.00 -0.09 -0.04 7.75 7.51 2jcwA1 GLY 72 H -0.68 0.09 0.18 -0.55 8.43 7.48 2jcwA1 GLY 72 HA2 -0.22 0.27 0.40 -0.51 4.01 3.95 2jcwA1 GLY 72 HA3 -0.20 0.26 0.42 -0.51 4.01 3.97 2jcwA1 ALA 73 H -0.11 0.16 0.18 -0.55 8.40 8.08 2jcwA1 ALA 73 HA -0.08 0.09 0.69 -0.75 4.34 4.28 2jcwA1 ALA 73 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 2jcwA1 PRO 74 HA -0.04 0.24 0.36 -0.51 4.44 4.49 2jcwA1 PRO 74 HB2 -0.10 -0.02 -0.04 -0.04 2.28 2.08 2jcwA1 PRO 74 HB3 -0.10 0.10 0.09 -0.04 2.02 2.07 2jcwA1 PRO 74 HG2 -0.17 0.12 -0.17 -0.04 2.03 1.77 2jcwA1 PRO 74 HG3 -0.09 0.01 -0.33 -0.04 2.03 1.59 2jcwA1 PRO 74 HD2 -0.07 0.06 0.14 -0.04 3.68 3.78 2jcwA1 PRO 74 HD3 -0.05 0.02 0.16 -0.04 3.65 3.74 2jcwA1 THR 75 H -0.05 -0.01 -0.36 -0.55 8.28 7.31 2jcwA1 THR 75 HA -0.01 0.20 0.69 -0.75 4.39 4.51 2jcwA1 THR 75 HB -0.02 -0.01 0.06 -0.04 4.32 4.32 2jcwA1 THR 75 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 2jcwA1 ASP 76 H -0.05 0.38 -0.39 -0.55 8.40 7.80 2jcwA1 ASP 76 HA -0.03 0.02 0.58 -0.75 4.63 4.44 2jcwA1 ASP 76 HB2 -0.07 0.22 0.01 -0.04 2.71 2.82 2jcwA1 ASP 76 HB3 -0.05 -0.03 0.01 -0.04 2.70 2.58 2jcwA1 GLU 77 H -0.03 0.06 0.13 -0.55 8.60 8.22 2jcwA1 GLU 77 HA -0.02 0.14 0.44 -0.75 4.29 4.09 2jcwA1 GLU 77 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 2jcwA1 GLU 77 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.95 2jcwA1 GLU 77 HG2 -0.03 0.02 0.00 -0.04 2.34 2.29 2jcwA1 GLU 77 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 2jcwA1 VAL 78 H -0.04 0.00 -0.09 -0.55 8.24 7.57 2jcwA1 VAL 78 HA -0.03 0.15 0.69 -0.75 4.13 4.19 2jcwA1 VAL 78 HB -0.04 -0.02 0.13 -0.04 2.12 2.14 2jcwA1 VAL 78 HG13 -0.04 0.04 -0.07 -0.04 0.97 0.85 2jcwA1 VAL 78 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.85 2jcwA1 ARG 79 H -0.03 0.38 0.10 -0.55 8.46 8.36 2jcwA1 ARG 79 HA -0.20 0.10 0.40 -0.75 4.34 3.88 2jcwA1 ARG 79 HB2 -0.10 -0.06 -0.05 -0.04 1.90 1.65 2jcwA1 ARG 79 HB3 -0.10 0.05 -0.28 -0.04 1.80 1.43 2jcwA1 ARG 79 HG2 -0.02 0.07 -0.43 -0.04 1.67 1.24 2jcwA1 ARG 79 HG3 0.01 -0.06 -0.39 -0.04 1.67 1.18 2jcwA1 ARG 79 HD2 -0.04 0.02 -0.10 -0.04 3.22 3.06 2jcwA1 ARG 79 HD3 -0.00 0.06 -0.08 -0.04 3.22 3.16 2jcwA1 HIS 80 H -0.14 -0.01 0.09 -0.55 8.41 7.80 2jcwA1 HIS 80 HA -0.04 0.05 0.59 -0.75 4.63 4.48 2jcwA1 HIS 80 HB2 0.03 -0.12 -0.01 -0.04 3.26 3.13 2jcwA1 HIS 80 HB3 -0.02 0.20 -0.05 -0.04 3.20 3.29 2jcwA1 HIS 80 HD2 0.44 -0.06 -0.06 -0.04 6.97 7.25 2jcwA1 HIS 80 HE1 -0.02 0.13 0.05 -0.04 7.75 7.86 2jcwA1 VAL 81 H -0.06 0.09 0.21 -0.55 8.24 7.93 2jcwA1 VAL 81 HA 0.07 0.08 0.31 -0.75 4.13 3.84 2jcwA1 VAL 81 HB -0.34 0.00 0.04 -0.04 2.12 1.78 2jcwA1 VAL 81 HG13 0.16 0.02 -0.27 -0.04 0.97 0.84 2jcwA1 VAL 81 HG23 -0.08 -0.01 0.04 -0.04 0.95 0.86 2jcwA1 GLY 82 H 0.06 0.46 -0.10 -0.55 8.43 8.30 2jcwA1 GLY 82 HA2 0.13 0.08 0.39 -0.51 4.01 4.09 2jcwA1 GLY 82 HA3 0.10 0.14 0.45 -0.51 4.01 4.19 2jcwA1 ASP 83 H 0.08 0.42 -0.56 -0.55 8.40 7.78 2jcwA1 ASP 83 HA 0.12 -0.01 0.58 -0.75 4.63 4.55 2jcwA1 ASP 83 HB2 -0.04 0.20 0.08 -0.04 2.71 2.90 2jcwA1 ASP 83 HB3 -0.09 0.06 -0.00 -0.04 2.70 2.62 2jcwA1 MET 84 H 0.15 0.38 0.46 -0.55 8.47 8.91 2jcwA1 MET 84 HA -0.04 0.16 0.89 -0.75 4.52 4.77 2jcwA1 MET 84 HB2 -0.10 0.25 0.00 -0.04 2.15 2.26 2jcwA1 MET 84 HB3 0.15 -0.08 0.07 -0.04 2.03 2.13 2jcwA1 MET 84 HG2 0.21 0.02 -0.19 -0.04 2.63 2.63 2jcwA1 MET 84 HG3 0.04 0.10 -0.24 -0.04 2.56 2.41 2jcwA1 MET 84 HE3 -0.81 -0.03 -0.31 -0.04 2.10 0.91 2jcwA1 GLY 85 H 0.10 0.00 0.02 -0.55 8.43 8.01 2jcwA1 GLY 85 HA2 0.06 -0.05 0.34 -0.51 4.01 3.85 2jcwA1 GLY 85 HA3 -0.02 0.06 0.53 -0.51 4.01 4.07 2jcwA1 ASN 86 H -0.01 0.14 0.22 -0.55 8.53 8.33 2jcwA1 ASN 86 HA 0.01 0.36 0.88 -0.75 4.76 5.25 2jcwA1 ASN 86 HB2 0.00 -0.02 0.05 -0.04 2.88 2.87 2jcwA1 ASN 86 HB3 -0.00 0.00 -0.07 -0.04 2.79 2.67 2jcwA1 ASN 86 HD21 0.04 0.46 0.05 -0.04 7.03 7.54 2jcwA1 ASN 86 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.69 2jcwA1 VAL 87 H -0.09 0.56 0.29 -0.55 8.24 8.45 2jcwA1 VAL 87 HA -0.08 0.16 0.81 -0.75 4.13 4.25 2jcwA1 VAL 87 HB -0.25 -0.01 -0.04 -0.04 2.12 1.78 2jcwA1 VAL 87 HG13 -1.00 0.01 -0.17 -0.04 0.97 -0.22 2jcwA1 VAL 87 HG23 -0.29 0.04 -0.08 -0.04 0.95 0.58 2jcwA1 LYS 88 H 0.03 0.15 0.13 -0.55 8.42 8.17 2jcwA1 LYS 88 HA -0.01 0.36 1.09 -0.75 4.32 5.01 2jcwA1 LYS 88 HB2 0.02 -0.05 0.12 -0.04 1.87 1.92 2jcwA1 LYS 88 HB3 0.01 0.07 0.02 -0.04 1.79 1.85 2jcwA1 LYS 88 HG2 0.00 0.02 -0.11 -0.04 1.46 1.34 2jcwA1 LYS 88 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 2jcwA1 LYS 88 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2jcwA1 LYS 88 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 2jcwA1 LYS 88 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 2jcwA1 LYS 88 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 2jcwA1 THR 89 H -0.00 0.61 0.26 -0.55 8.28 8.60 2jcwA1 THR 89 HA 0.00 0.30 0.61 -0.75 4.39 4.54 2jcwA1 THR 89 HB -0.00 -0.14 -0.23 -0.04 4.32 3.91 2jcwA1 THR 89 HG23 -0.02 0.01 -0.32 -0.04 1.22 0.85 2jcwA1 ASP 90 H 0.00 0.48 0.30 -0.55 8.40 8.63 2jcwA1 ASP 90 HA 0.00 0.27 0.87 -0.75 4.63 5.01 2jcwA1 ASP 90 HB2 -0.00 -0.08 0.26 -0.04 2.71 2.85 2jcwA1 ASP 90 HB3 0.00 0.16 0.15 -0.04 2.70 2.96 2jcwA1 GLU 91 H -0.00 0.22 0.20 -0.55 8.60 8.48 2jcwA1 GLU 91 HA 0.00 0.11 0.40 -0.75 4.29 4.05 2jcwA1 GLU 91 HB2 0.00 0.07 0.15 -0.04 2.09 2.27 2jcwA1 GLU 91 HB3 0.00 0.03 0.16 -0.04 1.99 2.13 2jcwA1 GLU 91 HG2 -0.00 0.04 -0.16 -0.04 2.34 2.18 2jcwA1 GLU 91 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 2jcwA1 ASN 92 H -0.00 -0.06 -0.43 -0.55 8.53 7.49 2jcwA1 ASN 92 HA -0.00 0.27 0.82 -0.75 4.76 5.10 2jcwA1 ASN 92 HB2 -0.00 -0.07 0.02 -0.04 2.88 2.79 2jcwA1 ASN 92 HB3 -0.00 0.06 0.14 -0.04 2.79 2.94 2jcwA1 ASN 92 HD21 -0.00 0.00 -0.06 -0.04 7.03 6.93 2jcwA1 ASN 92 HD22 -0.00 0.10 0.02 -0.04 7.74 7.82 2jcwA1 GLY 93 H -0.00 0.44 -0.26 -0.55 8.43 8.07 2jcwA1 GLY 93 HA2 -0.00 0.16 -0.08 -0.51 4.01 3.57 2jcwA1 GLY 93 HA3 -0.00 0.32 0.24 -0.51 4.01 4.06 2jcwA1 VAL 94 H -0.00 -0.12 -0.13 -0.55 8.24 7.44 2jcwA1 VAL 94 HA -0.00 0.42 1.07 -0.75 4.13 4.86 2jcwA1 VAL 94 HB -0.00 -0.14 0.06 -0.04 2.12 1.99 2jcwA1 VAL 94 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.74 2jcwA1 VAL 94 HG23 -0.00 0.03 -0.11 -0.04 0.95 0.82 2jcwA1 ALA 95 H 0.01 0.74 0.33 -0.55 8.40 8.93 2jcwA1 ALA 95 HA 0.05 0.36 0.88 -0.75 4.34 4.88 2jcwA1 ALA 95 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.26 2jcwA1 LYS 96 H 0.04 0.35 0.16 -0.55 8.42 8.41 2jcwA1 LYS 96 HA -0.18 0.33 0.95 -0.75 4.32 4.66 2jcwA1 LYS 96 HB2 -0.04 -0.07 -0.15 -0.04 1.87 1.57 2jcwA1 LYS 96 HB3 -0.06 -0.04 0.08 -0.04 1.79 1.73 2jcwA1 LYS 96 HG2 -0.15 0.01 -0.04 -0.04 1.46 1.24 2jcwA1 LYS 96 HG3 -0.13 0.10 0.23 -0.04 1.46 1.62 2jcwA1 LYS 96 HD2 -0.05 -0.04 -0.00 -0.04 1.69 1.56 2jcwA1 LYS 96 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.53 2jcwA1 LYS 96 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.86 2jcwA1 LYS 96 HE3 -0.07 0.00 -0.02 -0.04 2.99 2.86 2jcwA1 GLY 97 H -0.89 0.62 0.40 -0.55 8.43 8.02 2jcwA1 GLY 97 HA2 -0.24 0.04 0.42 -0.51 4.01 3.72 2jcwA1 GLY 97 HA3 -0.29 0.08 0.54 -0.51 4.01 3.83 2jcwA1 SER 98 H -0.03 0.32 0.30 -0.55 8.46 8.51 2jcwA1 SER 98 HA -0.13 0.32 0.82 -0.75 4.49 4.75 2jcwA1 SER 98 HB2 -0.14 0.08 0.09 -0.04 3.95 3.94 2jcwA1 SER 98 HB3 -0.17 -0.01 -0.05 -0.04 3.93 3.66 2jcwA1 PHE 99 H -0.33 0.65 0.45 -0.55 8.34 8.55 2jcwA1 PHE 99 HA 0.04 0.06 0.60 -0.75 4.62 4.57 2jcwA1 PHE 99 HB2 0.07 0.03 0.16 -0.04 3.15 3.37 2jcwA1 PHE 99 HB3 0.09 0.07 -0.00 -0.04 3.06 3.18 2jcwA1 PHE 99 HD2 0.19 0.02 -0.35 -0.04 7.28 7.10 2jcwA1 PHE 99 HE2 0.22 -0.01 -0.14 -0.04 7.38 7.40 2jcwA1 PHE 99 HZ 0.12 -0.00 -0.10 -0.04 7.32 7.30 2jcwA1 LYS 100 H 0.23 0.17 0.23 -0.55 8.42 8.50 2jcwA1 LYS 100 HA 0.05 0.37 1.06 -0.75 4.32 5.04 2jcwA1 LYS 100 HB2 0.09 -0.05 0.11 -0.04 1.87 1.99 2jcwA1 LYS 100 HB3 0.07 0.04 -0.03 -0.04 1.79 1.82 2jcwA1 LYS 100 HG2 0.02 0.06 -0.12 -0.04 1.46 1.39 2jcwA1 LYS 100 HG3 0.05 -0.10 -0.17 -0.04 1.46 1.20 2jcwA1 LYS 100 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.60 2jcwA1 LYS 100 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 2jcwA1 LYS 100 HE2 0.04 0.02 -0.07 -0.04 2.99 2.94 2jcwA1 LYS 100 HE3 0.02 0.04 -0.09 -0.04 2.99 2.93 2jcwA1 ASP 101 H 0.12 0.72 0.38 -0.55 8.40 9.07 2jcwA1 ASP 101 HA 0.16 0.16 0.95 -0.75 4.63 5.15 2jcwA1 ASP 101 HB2 0.43 0.04 -0.15 -0.04 2.71 2.99 2jcwA1 ASP 101 HB3 0.22 0.00 0.11 -0.04 2.70 2.99 2jcwA1 SER 102 H 0.09 0.18 0.18 -0.55 8.46 8.36 2jcwA1 SER 102 HA 0.07 0.24 0.93 -0.75 4.49 4.97 2jcwA1 SER 102 HB2 0.05 -0.00 0.08 -0.04 3.95 4.04 2jcwA1 SER 102 HB3 0.04 0.06 0.08 -0.04 3.93 4.07 2jcwA1 LEU 103 H 0.10 -0.00 0.01 -0.55 8.37 7.93 2jcwA1 LEU 103 HA 0.10 0.18 0.79 -0.75 4.35 4.67 2jcwA1 LEU 103 HB2 0.09 0.02 0.12 -0.04 1.64 1.83 2jcwA1 LEU 103 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.67 2jcwA1 LEU 103 HG 0.06 -0.04 -0.05 -0.04 1.64 1.57 2jcwA1 LEU 103 HD13 0.07 0.01 -0.09 -0.04 0.93 0.88 2jcwA1 LEU 103 HD23 0.10 0.00 0.01 -0.04 0.89 0.97 2jcwA1 ILE 104 H 0.13 -0.05 -0.09 -0.55 8.25 7.69 2jcwA1 ILE 104 HA 0.13 0.09 0.48 -0.75 4.18 4.13 2jcwA1 ILE 104 HB 0.17 -0.05 0.04 -0.04 1.89 2.01 2jcwA1 ILE 104 HG12 0.15 -0.00 -0.08 -0.04 1.49 1.52 2jcwA1 ILE 104 HG13 0.15 0.05 -0.01 -0.04 1.21 1.36 2jcwA1 ILE 104 HG23 0.14 -0.01 -0.23 -0.04 0.93 0.79 2jcwA1 ILE 104 HD13 0.24 -0.01 -0.11 -0.04 0.88 0.96 2jcwA1 LYS 105 H 0.07 0.28 0.12 -0.55 8.42 8.34 2jcwA1 LYS 105 HA 0.05 0.19 0.70 -0.75 4.32 4.51 2jcwA1 LYS 105 HB2 0.07 -0.02 -0.17 -0.04 1.87 1.70 2jcwA1 LYS 105 HB3 0.04 -0.09 0.05 -0.04 1.79 1.76 2jcwA1 LYS 105 HG2 0.07 0.17 -0.20 -0.04 1.46 1.45 2jcwA1 LYS 105 HG3 0.09 0.09 -0.67 -0.04 1.46 0.93 2jcwA1 LYS 105 HD2 0.08 -0.15 -0.06 -0.04 1.69 1.53 2jcwA1 LYS 105 HD3 0.06 0.03 0.03 -0.04 1.68 1.76 2jcwA1 LYS 105 HE2 0.09 0.03 -0.03 -0.04 2.99 3.04 2jcwA1 LYS 105 HE3 0.06 -0.16 -0.01 -0.04 2.99 2.85 2jcwA1 LEU 106 H 0.01 0.24 0.05 -0.55 8.37 8.13 2jcwA1 LEU 106 HA -0.08 0.01 0.75 -0.75 4.35 4.28 2jcwA1 LEU 106 HB2 0.00 0.10 -0.12 -0.04 1.64 1.59 2jcwA1 LEU 106 HB3 -0.03 -0.00 -0.03 -0.04 1.64 1.53 2jcwA1 LEU 106 HG 0.02 0.00 -0.30 -0.04 1.64 1.32 2jcwA1 LEU 106 HD13 0.06 0.00 -0.43 -0.04 0.93 0.53 2jcwA1 LEU 106 HD23 -0.21 0.00 -0.29 -0.04 0.89 0.35 2jcwA1 ILE 107 H 0.01 0.14 -0.03 -0.55 8.25 7.82 2jcwA1 ILE 107 HA 0.00 0.18 0.85 -0.75 4.18 4.47 2jcwA1 ILE 107 HB 0.02 -0.02 -0.02 -0.04 1.89 1.83 2jcwA1 ILE 107 HG12 0.01 0.07 -0.12 -0.04 1.49 1.40 2jcwA1 ILE 107 HG13 0.01 -0.13 -0.57 -0.04 1.21 0.48 2jcwA1 ILE 107 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2jcwA1 ILE 107 HD13 0.02 0.05 -0.34 -0.04 0.88 0.57 2jcwA1 GLY 108 H 0.01 0.14 0.11 -0.55 8.43 8.15 2jcwA1 GLY 108 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 2jcwA1 GLY 108 HA3 0.04 0.21 0.71 -0.51 4.01 4.45 2jcwA1 PRO 109 HA 0.03 0.11 0.45 -0.51 4.44 4.52 2jcwA1 PRO 109 HB2 0.05 0.06 0.02 -0.04 2.28 2.37 2jcwA1 PRO 109 HB3 0.04 0.01 0.12 -0.04 2.02 2.14 2jcwA1 PRO 109 HG2 0.08 0.06 0.05 -0.04 2.03 2.18 2jcwA1 PRO 109 HG3 0.06 0.04 0.07 -0.04 2.03 2.16 2jcwA1 PRO 109 HD2 0.05 0.14 0.23 -0.04 3.68 4.06 2jcwA1 PRO 109 HD3 0.04 0.10 0.17 -0.04 3.65 3.92 2jcwA1 THR 110 H 0.07 0.11 -0.35 -0.55 8.28 7.56 2jcwA1 THR 110 HA 0.18 0.22 0.84 -0.75 4.39 4.88 2jcwA1 THR 110 HB 0.13 -0.01 0.12 -0.04 4.32 4.52 2jcwA1 THR 110 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 2jcwA1 SER 111 H 0.03 0.29 -0.54 -0.55 8.46 7.69 2jcwA1 SER 111 HA -0.02 0.11 0.04 -0.75 4.49 3.86 2jcwA1 SER 111 HB2 -0.02 -0.01 -0.34 -0.04 3.95 3.54 2jcwA1 SER 111 HB3 -0.04 0.05 -0.08 -0.04 3.93 3.81 2jcwA1 VAL 112 H -0.14 0.44 0.29 -0.55 8.24 8.28 2jcwA1 VAL 112 HA -0.43 0.24 0.68 -0.75 4.13 3.88 2jcwA1 VAL 112 HB -0.31 -0.06 0.04 -0.04 2.12 1.75 2jcwA1 VAL 112 HG13 -0.12 0.02 -0.04 -0.04 0.97 0.80 2jcwA1 VAL 112 HG23 -0.38 0.02 -0.18 -0.04 0.95 0.37 2jcwA1 VAL 113 H -0.16 0.03 -0.25 -0.55 8.24 7.32 2jcwA1 VAL 113 HA -0.17 0.02 0.38 -0.75 4.13 3.61 2jcwA1 VAL 113 HB -0.09 0.02 0.04 -0.04 2.12 2.05 2jcwA1 VAL 113 HG13 -0.06 -0.00 -0.11 -0.04 0.97 0.76 2jcwA1 VAL 113 HG23 -0.10 -0.01 -0.04 -0.04 0.95 0.75 2jcwA1 GLY 114 H -0.10 0.56 0.36 -0.55 8.43 8.71 2jcwA1 GLY 114 HA2 -0.05 -0.03 0.42 -0.51 4.01 3.83 2jcwA1 GLY 114 HA3 -0.06 0.09 0.61 -0.51 4.01 4.14 2jcwA1 ARG 115 H -0.16 0.40 -0.13 -0.55 8.46 8.01 2jcwA1 ARG 115 HA -0.09 0.06 0.54 -0.75 4.34 4.10 2jcwA1 ARG 115 HB2 -0.29 -0.00 0.06 -0.04 1.90 1.63 2jcwA1 ARG 115 HB3 -0.25 0.22 0.08 -0.04 1.80 1.81 2jcwA1 ARG 115 HG2 -0.27 0.07 -0.12 -0.04 1.67 1.31 2jcwA1 ARG 115 HG3 -0.31 0.01 -0.38 -0.04 1.67 0.95 2jcwA1 ARG 115 HD2 -1.03 -0.11 -0.03 -0.04 3.22 2.02 2jcwA1 ARG 115 HD3 -1.00 -0.03 0.00 -0.04 3.22 2.16 2jcwA1 SER 116 H -0.05 0.51 0.06 -0.55 8.46 8.43 2jcwA1 SER 116 HA -0.02 0.22 1.27 -0.75 4.49 5.21 2jcwA1 SER 116 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 2jcwA1 SER 116 HB3 -0.01 -0.02 -0.11 -0.04 3.93 3.75 2jcwA1 VAL 117 H 0.02 0.57 0.33 -0.55 8.24 8.62 2jcwA1 VAL 117 HA 0.01 0.25 0.94 -0.75 4.13 4.58 2jcwA1 VAL 117 HB 0.10 -0.09 0.00 -0.04 2.12 2.09 2jcwA1 VAL 117 HG13 -0.02 0.00 -0.23 -0.04 0.97 0.68 2jcwA1 VAL 117 HG23 0.21 0.00 -0.18 -0.04 0.95 0.94 2jcwA1 VAL 118 H 0.01 0.73 0.32 -0.55 8.24 8.75 2jcwA1 VAL 118 HA -0.08 0.21 1.06 -0.75 4.13 4.57 2jcwA1 VAL 118 HB -0.22 -0.03 0.01 -0.04 2.12 1.84 2jcwA1 VAL 118 HG13 -0.50 0.01 -0.22 -0.04 0.97 0.22 2jcwA1 VAL 118 HG23 -0.42 -0.01 -0.21 -0.04 0.95 0.28 2jcwA1 ILE 119 H -0.05 0.52 0.19 -0.55 8.25 8.36 2jcwA1 ILE 119 HA 0.14 0.22 0.92 -0.75 4.18 4.70 2jcwA1 ILE 119 HB 0.09 -0.06 -0.10 -0.04 1.89 1.78 2jcwA1 ILE 119 HG12 -0.04 -0.08 -0.16 -0.04 1.49 1.17 2jcwA1 ILE 119 HG13 -0.00 0.20 -0.18 -0.04 1.21 1.18 2jcwA1 ILE 119 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.74 2jcwA1 ILE 119 HD13 -0.13 0.03 -0.10 -0.04 0.88 0.64 2jcwA1 HIS 120 H 0.14 0.72 0.22 -0.55 8.41 8.94 2jcwA1 HIS 120 HA 0.04 0.25 1.05 -0.75 4.63 5.21 2jcwA1 HIS 120 HB2 0.05 -0.06 0.16 -0.04 3.26 3.37 2jcwA1 HIS 120 HB3 0.07 0.07 0.07 -0.04 3.20 3.37 2jcwA1 HIS 120 HD2 -0.01 0.05 -0.41 -0.04 6.97 6.56 2jcwA1 HIS 120 HE1 0.24 -0.05 -0.17 -0.04 7.75 7.73 2jcwA1 ALA 121 H 0.15 0.53 0.19 -0.55 8.40 8.72 2jcwA1 ALA 121 HA 0.04 0.10 0.64 -0.75 4.34 4.37 2jcwA1 ALA 121 HB3 0.05 -0.03 0.07 -0.04 1.41 1.45 2jcwA1 GLY 122 H 0.13 0.28 0.04 -0.55 8.43 8.33 2jcwA1 GLY 122 HA2 0.04 0.16 0.92 -0.51 4.01 4.62 2jcwA1 GLY 122 HA3 0.05 0.02 0.29 -0.51 4.01 3.86 2jcwA1 GLN 123 H 0.03 0.11 0.16 -0.55 8.47 8.22 2jcwA1 GLN 123 HA 0.04 0.07 0.60 -0.75 4.36 4.31 2jcwA1 GLN 123 HB2 0.02 0.09 0.12 -0.04 2.15 2.34 2jcwA1 GLN 123 HB3 0.02 -0.05 0.06 -0.04 2.02 2.01 2jcwA1 GLN 123 HG2 0.03 0.13 -0.32 -0.04 2.40 2.20 2jcwA1 GLN 123 HG3 0.02 -0.06 -0.07 -0.04 2.39 2.24 2jcwA1 GLN 123 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 2jcwA1 GLN 123 HE22 0.02 0.04 -0.06 -0.04 7.69 7.64 2jcwA1 ASP 124 H 0.06 0.12 0.01 -0.55 8.40 8.04 2jcwA1 ASP 124 HA 0.07 0.18 0.50 -0.75 4.63 4.63 2jcwA1 ASP 124 HB2 0.17 0.04 0.07 -0.04 2.71 2.94 2jcwA1 ASP 124 HB3 0.13 -0.01 -0.01 -0.04 2.70 2.77 2jcwA1 ASP 125 H 0.05 0.78 0.28 -0.55 8.40 8.96 2jcwA1 ASP 125 HA 0.04 0.22 0.56 -0.75 4.63 4.69 2jcwA1 ASP 125 HB2 0.02 -0.00 0.08 -0.04 2.71 2.77 2jcwA1 ASP 125 HB3 0.02 0.14 0.03 -0.04 2.70 2.85 2jcwA1 LEU 126 H 0.17 0.07 -0.49 -0.55 8.37 7.57 2jcwA1 LEU 126 HA 0.10 0.10 0.02 -0.75 4.35 3.81 2jcwA1 LEU 126 HB2 0.02 0.15 -0.14 -0.04 1.64 1.62 2jcwA1 LEU 126 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.56 2jcwA1 LEU 126 HG 0.05 0.14 -0.36 -0.04 1.64 1.43 2jcwA1 LEU 126 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2jcwA1 LEU 126 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 2jcwA1 GLY 127 H 0.19 -0.07 -0.31 -0.55 8.43 7.70 2jcwA1 GLY 127 HA2 0.10 0.04 0.06 -0.51 4.01 3.70 2jcwA1 GLY 127 HA3 0.05 0.37 0.43 -0.51 4.01 4.34 2jcwA1 LYS 128 H 0.03 0.36 -0.42 -0.55 8.42 7.84 2jcwA1 LYS 128 HA 0.00 0.21 0.73 -0.75 4.32 4.51 2jcwA1 LYS 128 HB2 0.01 0.21 0.06 -0.04 1.87 2.11 2jcwA1 LYS 128 HB3 0.00 -0.07 0.08 -0.04 1.79 1.77 2jcwA1 LYS 128 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.36 2jcwA1 LYS 128 HG3 -0.00 0.02 -0.05 -0.04 1.46 1.39 2jcwA1 LYS 128 HD2 -0.00 0.15 -0.32 -0.04 1.69 1.48 2jcwA1 LYS 128 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.56 2jcwA1 LYS 128 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.87 2jcwA1 LYS 128 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2jcwA1 GLY 129 H 0.02 -0.09 -0.19 -0.55 8.43 7.62 2jcwA1 GLY 129 HA2 0.00 0.15 0.57 -0.51 4.01 4.23 2jcwA1 GLY 129 HA3 0.00 -0.07 0.25 -0.51 4.01 3.68 2jcwA1 ASP 130 H 0.00 0.15 0.05 -0.55 8.40 8.06 2jcwA1 ASP 130 HA -0.00 0.25 0.66 -0.75 4.63 4.78 2jcwA1 ASP 130 HB2 -0.00 0.00 0.17 -0.04 2.71 2.84 2jcwA1 ASP 130 HB3 -0.00 0.08 0.05 -0.04 2.70 2.79 2jcwA1 THR 131 H -0.00 0.43 -0.49 -0.55 8.28 7.67 2jcwA1 THR 131 HA -0.01 0.26 0.78 -0.75 4.39 4.67 2jcwA1 THR 131 HB -0.01 -0.24 0.03 -0.04 4.32 4.06 2jcwA1 THR 131 HG23 -0.01 0.06 -0.05 -0.04 1.22 1.19 2jcwA1 GLU 132 H -0.01 0.23 0.13 -0.55 8.60 8.41 2jcwA1 GLU 132 HA -0.01 0.18 0.47 -0.75 4.29 4.17 2jcwA1 GLU 132 HB2 -0.01 0.08 0.05 -0.04 2.09 2.17 2jcwA1 GLU 132 HB3 -0.01 0.08 0.11 -0.04 1.99 2.14 2jcwA1 GLU 132 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.24 2jcwA1 GLU 132 HG3 -0.01 0.09 0.02 -0.04 2.34 2.40 2jcwA1 GLU 133 H -0.02 0.08 -0.16 -0.55 8.60 7.96 2jcwA1 GLU 133 HA -0.05 0.14 0.33 -0.75 4.29 3.96 2jcwA1 GLU 133 HB2 -0.02 0.00 0.06 -0.04 2.09 2.09 2jcwA1 GLU 133 HB3 -0.04 -0.03 -0.09 -0.04 1.99 1.79 2jcwA1 GLU 133 HG2 -0.02 0.04 0.01 -0.04 2.34 2.32 2jcwA1 GLU 133 HG3 -0.02 0.08 0.00 -0.04 2.34 2.36 2jcwA1 SER 134 H -0.02 0.18 -0.43 -0.55 8.46 7.65 2jcwA1 SER 134 HA -0.05 -0.14 0.35 -0.75 4.49 3.90 2jcwA1 SER 134 HB2 -0.01 -0.11 -0.02 -0.04 3.95 3.77 2jcwA1 SER 134 HB3 -0.00 0.44 0.04 -0.04 3.93 4.36 2jcwA1 LEU 135 H -0.02 0.35 -0.36 -0.55 8.37 7.81 2jcwA1 LEU 135 HA 0.03 0.20 0.54 -0.75 4.35 4.37 2jcwA1 LEU 135 HB2 -0.01 0.14 0.12 -0.04 1.64 1.85 2jcwA1 LEU 135 HB3 -0.00 -0.04 0.18 -0.04 1.64 1.73 2jcwA1 LEU 135 HG -0.00 0.03 0.04 -0.04 1.64 1.66 2jcwA1 LEU 135 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2jcwA1 LEU 135 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 2jcwA1 LYS 136 H -0.07 0.18 -0.45 -0.55 8.42 7.52 2jcwA1 LYS 136 HA 0.04 0.25 1.02 -0.75 4.32 4.88 2jcwA1 LYS 136 HB2 -0.10 -0.08 0.13 -0.04 1.87 1.78 2jcwA1 LYS 136 HB3 -0.08 0.02 0.05 -0.04 1.79 1.74 2jcwA1 LYS 136 HG2 -0.03 0.22 -0.03 -0.04 1.46 1.58 2jcwA1 LYS 136 HG3 -0.04 -0.06 -0.07 -0.04 1.46 1.25 2jcwA1 LYS 136 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2jcwA1 LYS 136 HD3 0.01 0.12 -0.27 -0.04 1.68 1.49 2jcwA1 LYS 136 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 2jcwA1 LYS 136 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 2jcwA1 THR 137 H -0.21 0.47 0.28 -0.55 8.28 8.27 2jcwA1 THR 137 HA -0.70 0.33 1.03 -0.75 4.39 4.30 2jcwA1 THR 137 HB -0.18 0.05 0.09 -0.04 4.32 4.24 2jcwA1 THR 137 HG23 -0.18 0.03 -0.11 -0.04 1.22 0.91 2jcwA1 GLY 138 H -0.34 0.30 0.17 -0.55 8.43 8.02 2jcwA1 GLY 138 HA2 -0.10 0.01 0.41 -0.51 4.01 3.83 2jcwA1 GLY 138 HA3 -0.31 0.11 0.57 -0.51 4.01 3.88 2jcwA1 ASN 139 H -0.14 0.06 -0.34 -0.55 8.53 7.57 2jcwA1 ASN 139 HA -0.05 -0.00 0.18 -0.75 4.76 4.13 2jcwA1 ASN 139 HB2 -0.02 0.11 -0.21 -0.04 2.88 2.72 2jcwA1 ASN 139 HB3 -0.01 0.09 0.18 -0.04 2.79 3.00 2jcwA1 ASN 139 HD21 -0.02 -0.12 -0.16 -0.04 7.03 6.69 2jcwA1 ASN 139 HD22 -0.02 0.01 -0.23 -0.04 7.74 7.46 2jcwA1 ALA 140 H -0.11 0.18 -0.46 -0.55 8.40 7.47 2jcwA1 ALA 140 HA -0.01 0.25 -0.04 -0.75 4.34 3.79 2jcwA1 ALA 140 HB3 -0.21 0.00 -0.07 -0.04 1.41 1.09 2jcwA1 GLY 141 H -0.00 -0.09 -0.43 -0.55 8.43 7.36 2jcwA1 GLY 141 HA2 0.06 -0.03 0.18 -0.51 4.01 3.71 2jcwA1 GLY 141 HA3 0.08 0.14 0.39 -0.51 4.01 4.11 2jcwA1 PRO 142 HA 0.10 0.05 0.38 -0.51 4.44 4.46 2jcwA1 PRO 142 HB2 0.05 0.04 -0.03 -0.04 2.28 2.29 2jcwA1 PRO 142 HB3 0.04 0.02 0.06 -0.04 2.02 2.09 2jcwA1 PRO 142 HG2 0.04 0.08 0.05 -0.04 2.03 2.16 2jcwA1 PRO 142 HG3 0.05 0.03 0.05 -0.04 2.03 2.11 2jcwA1 PRO 142 HD2 0.07 0.14 0.14 -0.04 3.68 4.00 2jcwA1 PRO 142 HD3 0.06 0.08 0.16 -0.04 3.65 3.91 2jcwA1 ARG 143 H 0.01 0.10 0.04 -0.55 8.46 8.06 2jcwA1 ARG 143 HA -0.22 0.35 0.86 -0.75 4.34 4.57 2jcwA1 ARG 143 HB2 -0.07 -0.14 0.16 -0.04 1.90 1.81 2jcwA1 ARG 143 HB3 -0.20 0.10 0.03 -0.04 1.80 1.68 2jcwA1 ARG 143 HG2 -0.27 0.10 -0.20 -0.04 1.67 1.26 2jcwA1 ARG 143 HG3 0.04 -0.12 -0.12 -0.04 1.67 1.43 2jcwA1 ARG 143 HD2 -0.02 -0.13 -0.22 -0.04 3.22 2.80 2jcwA1 ARG 143 HD3 -0.19 0.09 -0.08 -0.04 3.22 3.00 2jcwA1 PRO 144 HA -0.01 -0.02 0.48 -0.51 4.44 4.37 2jcwA1 PRO 144 HB2 -0.01 -0.02 -0.13 -0.04 2.28 2.08 2jcwA1 PRO 144 HB3 -0.00 0.00 0.01 -0.04 2.02 1.99 2jcwA1 PRO 144 HG2 -0.02 0.09 -0.16 -0.04 2.03 1.89 2jcwA1 PRO 144 HG3 0.00 0.07 -0.25 -0.04 2.03 1.81 2jcwA1 PRO 144 HD2 -0.05 0.33 0.26 -0.04 3.68 4.18 2jcwA1 PRO 144 HD3 0.01 -0.02 -0.24 -0.04 3.65 3.36 2jcwA1 ALA 145 H -0.06 0.41 -0.13 -0.55 8.40 8.07 2jcwA1 ALA 145 HA -0.02 0.25 0.52 -0.75 4.34 4.34 2jcwA1 ALA 145 HB3 -0.00 -0.01 -0.39 -0.04 1.41 0.97 2jcwA1 CYS 146 H -0.01 0.55 0.36 -0.55 8.50 8.86 2jcwA1 CYS 146 HA -0.01 0.23 0.68 -0.75 4.58 4.73 2jcwA1 CYS 146 HB2 -0.05 0.05 0.09 -0.04 2.97 3.02 2jcwA1 CYS 146 HB3 -0.09 0.05 -0.01 -0.04 2.97 2.87 2jcwA1 GLY 147 H 0.01 0.50 0.31 -0.55 8.43 8.71 2jcwA1 GLY 147 HA2 0.01 0.08 0.67 -0.51 4.01 4.26 2jcwA1 GLY 147 HA3 0.03 0.14 0.23 -0.51 4.01 3.90 2jcwA1 VAL 148 H 0.01 0.13 0.19 -0.55 8.24 8.03 2jcwA1 VAL 148 HA -0.01 0.28 0.79 -0.75 4.13 4.44 2jcwA1 VAL 148 HB 0.00 -0.07 0.10 -0.04 2.12 2.11 2jcwA1 VAL 148 HG13 -0.02 0.05 -0.08 -0.04 0.97 0.88 2jcwA1 VAL 148 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 2jcwA1 ILE 149 H -0.05 0.74 0.28 -0.55 8.25 8.67 2jcwA1 ILE 149 HA 0.01 0.13 0.53 -0.75 4.18 4.10 2jcwA1 ILE 149 HB -0.18 -0.03 0.19 -0.04 1.89 1.83 2jcwA1 ILE 149 HG12 -0.04 -0.05 -0.22 -0.04 1.49 1.15 2jcwA1 ILE 149 HG13 -0.06 0.03 -0.14 -0.04 1.21 1.00 2jcwA1 ILE 149 HG23 -0.32 -0.02 -0.28 -0.04 0.93 0.26 2jcwA1 ILE 149 HD13 -0.33 0.02 -0.25 -0.04 0.88 0.28 2jcwA1 GLY 150 H 0.02 0.73 0.44 -0.55 8.43 9.07 2jcwA1 GLY 150 HA2 -0.02 0.14 1.02 -0.51 4.01 4.63 2jcwA1 GLY 150 HA3 -0.00 0.05 0.38 -0.51 4.01 3.93 2jcwA1 LEU 151 H -0.01 0.11 0.23 -0.55 8.37 8.15 2jcwA1 LEU 151 HA -0.00 0.19 0.78 -0.75 4.35 4.57 2jcwA1 LEU 151 HB2 -0.01 -0.06 0.16 -0.04 1.64 1.69 2jcwA1 LEU 151 HB3 -0.00 0.10 0.09 -0.04 1.64 1.79 2jcwA1 LEU 151 HG -0.02 -0.06 0.07 -0.04 1.64 1.58 2jcwA1 LEU 151 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 2jcwA1 LEU 151 HD23 -0.02 0.03 0.06 -0.04 0.89 0.92 2jcwA1 THR 152 H 0.01 0.66 0.36 -0.55 8.28 8.76 2jcwA1 THR 152 HA 0.01 0.13 0.62 -0.75 4.39 4.39 2jcwA1 THR 152 HB 0.02 0.07 -0.30 -0.04 4.32 4.08 2jcwA1 THR 152 HG23 0.03 -0.00 -0.34 -0.04 1.22 0.87 2jcwA1 ASN 153 H 0.01 0.11 0.04 -0.55 8.53 8.14 2jcwA1 ASN 153 HA 0.01 0.27 0.70 -0.75 4.76 4.99 2jcwA1 ASN 153 HB2 0.01 0.03 0.08 -0.04 2.88 2.95 2jcwA1 ASN 153 HB3 0.01 0.05 -0.04 -0.04 2.79 2.77 2jcwA1 ASN 153 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 2jcwA1 ASN 153 HD22 0.00 0.02 0.00 -0.04 7.74 7.72