============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 4 1.000 -10.647 12.784 -0.550 -99.200 -91.000 TYR 9 0.840 -0.003 17.044 3.125 -99.200 -91.000 TYR 17 0.840 12.824 7.305 -13.148 -99.200 -91.000 PHE 18 1.000 20.408 13.334 -9.557 -99.200 -91.000 TYR 24 0.840 8.019 6.562 -1.894 -99.200 -91.000 HIS 43 0.900 -2.454 6.716 -3.890 -99.200 -91.000 TYR 44 0.840 -6.609 9.553 2.744 -99.200 -91.000 PHE 47 1.000 6.377 7.189 10.056 -99.200 -91.000 TYR 62 0.840 -4.083 -5.387 11.650 -99.200 -91.000 TYR 63 0.840 -0.001 -0.730 8.118 -99.200 -91.000 TRP 66 1.040 -6.643 -0.489 12.372 -99.200 -91.000 TRP6 66 1.020 -8.982 -1.025 12.225 -99.200 -91.000 TYR 73 0.840 -11.746 5.233 13.833 -99.200 -91.000 PHE 76 1.000 -14.133 2.641 4.945 -99.200 -91.000 TYR 91 0.840 13.416 -2.862 -7.309 -99.200 -91.000 TYR 92 0.840 12.767 5.831 -6.694 -99.200 -91.000 PHE 104 1.000 6.361 -8.494 -3.357 -99.200 -91.000 PHE 111 1.000 5.828 -10.219 1.943 -99.200 -91.000 HIS 119 0.900 21.879 -3.000 -5.186 -99.200 -91.000 PHE 125 1.000 9.442 -2.009 0.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssnA9 SER 1 H -0.03 0.00 0.18 -0.55 8.46 8.07 1ssnA9 SER 1 HA 0.03 0.29 0.27 -0.75 4.49 4.32 1ssnA9 SER 1 HB2 0.02 -0.01 0.17 -0.04 3.95 4.08 1ssnA9 SER 1 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.93 1ssnA9 SER 2 H 0.03 -0.27 0.13 -0.55 8.46 7.81 1ssnA9 SER 2 HA 0.11 0.27 0.61 -0.75 4.49 4.72 1ssnA9 SER 2 HB2 0.08 -0.05 0.01 -0.04 3.95 3.95 1ssnA9 SER 2 HB3 0.05 0.13 -0.22 -0.04 3.93 3.85 1ssnA9 SER 3 H 0.03 -0.08 0.03 -0.55 8.46 7.90 1ssnA9 SER 3 HA 0.07 0.14 0.69 -0.75 4.49 4.63 1ssnA9 SER 3 HB2 0.12 0.01 -0.07 -0.04 3.95 3.97 1ssnA9 SER 3 HB3 0.11 0.07 -0.23 -0.04 3.93 3.84 1ssnA9 PHE 4 H 0.03 0.21 0.16 -0.55 8.34 8.19 1ssnA9 PHE 4 HA -0.23 0.15 0.76 -0.75 4.62 4.54 1ssnA9 PHE 4 HB2 -0.05 0.05 -0.14 -0.04 3.15 2.96 1ssnA9 PHE 4 HB3 -0.04 -0.02 -0.07 -0.04 3.06 2.88 1ssnA9 PHE 4 HD2 -0.13 0.01 0.03 -0.04 7.28 7.15 1ssnA9 PHE 4 HE2 -0.00 0.15 -0.07 -0.04 7.38 7.41 1ssnA9 PHE 4 HZ 0.00 -0.14 -0.09 -0.04 7.32 7.05 1ssnA9 ASP 5 H -1.01 0.37 0.24 -0.55 8.40 7.46 1ssnA9 ASP 5 HA -0.77 0.07 0.61 -0.75 4.63 3.78 1ssnA9 ASP 5 HB2 -0.30 0.07 -0.20 -0.04 2.71 2.23 1ssnA9 ASP 5 HB3 -0.33 0.08 -0.02 -0.04 2.70 2.39 1ssnA9 LYS 6 H -0.31 0.13 0.17 -0.55 8.42 7.86 1ssnA9 LYS 6 HA -0.13 -0.01 0.34 -0.75 4.32 3.77 1ssnA9 LYS 6 HB2 -0.03 0.00 0.19 -0.04 1.87 1.99 1ssnA9 LYS 6 HB3 -0.10 -0.03 0.03 -0.04 1.79 1.64 1ssnA9 LYS 6 HG2 -0.19 0.02 -0.38 -0.04 1.46 0.87 1ssnA9 LYS 6 HG3 0.10 0.07 0.05 -0.04 1.46 1.63 1ssnA9 LYS 6 HD2 0.21 0.14 0.06 -0.04 1.69 2.05 1ssnA9 LYS 6 HD3 0.12 -0.05 0.04 -0.04 1.68 1.75 1ssnA9 LYS 6 HE2 -0.02 -0.00 -0.11 -0.04 2.99 2.82 1ssnA9 LYS 6 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1ssnA9 GLY 7 H -0.18 -0.04 -0.34 -0.55 8.43 7.33 1ssnA9 GLY 7 HA2 0.32 -0.00 0.26 -0.51 4.01 4.08 1ssnA9 GLY 7 HA3 0.14 0.03 0.38 -0.51 4.01 4.05 1ssnA9 LYS 8 H 0.20 0.06 0.05 -0.55 8.42 8.17 1ssnA9 LYS 8 HA 0.31 0.26 0.50 -0.75 4.32 4.64 1ssnA9 LYS 8 HB2 0.14 -0.11 0.17 -0.04 1.87 2.03 1ssnA9 LYS 8 HB3 0.17 0.08 0.18 -0.04 1.79 2.18 1ssnA9 LYS 8 HG2 0.13 0.25 -0.22 -0.04 1.46 1.58 1ssnA9 LYS 8 HG3 0.11 -0.15 -0.06 -0.04 1.46 1.32 1ssnA9 LYS 8 HD2 0.08 -0.08 -0.02 -0.04 1.69 1.63 1ssnA9 LYS 8 HD3 0.12 0.05 -0.06 -0.04 1.68 1.76 1ssnA9 LYS 8 HE2 -0.09 -0.02 -0.15 -0.04 2.99 2.68 1ssnA9 LYS 8 HE3 -0.04 -0.05 -0.07 -0.04 2.99 2.80 1ssnA9 TYR 9 H 0.32 0.43 -0.50 -0.55 8.29 7.99 1ssnA9 TYR 9 HA 0.07 0.02 0.51 -0.75 4.56 4.40 1ssnA9 TYR 9 HB2 0.05 -0.01 0.10 -0.04 3.06 3.16 1ssnA9 TYR 9 HB3 0.08 0.14 0.24 -0.04 2.98 3.40 1ssnA9 TYR 9 HD2 0.04 0.02 0.03 -0.04 7.15 7.19 1ssnA9 TYR 9 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 1ssnA9 LYS 10 H -0.01 0.31 0.08 -0.55 8.42 8.25 1ssnA9 LYS 10 HA -0.08 -0.00 -0.15 -0.75 4.32 3.32 1ssnA9 LYS 10 HB2 -0.12 -0.08 -0.03 -0.04 1.87 1.60 1ssnA9 LYS 10 HB3 -0.03 0.18 -0.06 -0.04 1.79 1.85 1ssnA9 LYS 10 HG2 -0.07 -0.01 -0.01 -0.04 1.46 1.33 1ssnA9 LYS 10 HG3 -0.15 0.08 -0.04 -0.04 1.46 1.31 1ssnA9 LYS 10 HD2 -0.05 0.06 0.02 -0.04 1.69 1.68 1ssnA9 LYS 10 HD3 -0.09 -0.03 -0.02 -0.04 1.68 1.50 1ssnA9 LYS 10 HE2 -0.20 -0.05 -0.03 -0.04 2.99 2.68 1ssnA9 LYS 10 HE3 -0.19 -0.05 -0.01 -0.04 2.99 2.70 1ssnA9 LYS 11 H -0.70 0.70 -0.46 -0.55 8.42 7.41 1ssnA9 LYS 11 HA -0.57 0.10 0.33 -0.75 4.32 3.43 1ssnA9 LYS 11 HB2 -0.09 -0.04 -0.08 -0.04 1.87 1.62 1ssnA9 LYS 11 HB3 -0.11 -0.03 0.17 -0.04 1.79 1.78 1ssnA9 LYS 11 HG2 0.03 -0.08 0.05 -0.04 1.46 1.42 1ssnA9 LYS 11 HG3 -0.04 0.01 -0.12 -0.04 1.46 1.27 1ssnA9 LYS 11 HD2 0.01 0.06 0.06 -0.04 1.69 1.78 1ssnA9 LYS 11 HD3 0.09 -0.00 0.02 -0.04 1.68 1.74 1ssnA9 LYS 11 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.93 1ssnA9 LYS 11 HE3 -0.02 0.04 0.06 -0.04 2.99 3.03 1ssnA9 GLY 12 H -0.15 0.37 0.27 -0.55 8.43 8.37 1ssnA9 GLY 12 HA2 -0.03 0.06 0.35 -0.51 4.01 3.87 1ssnA9 GLY 12 HA3 -0.03 0.02 0.22 -0.51 4.01 3.71 1ssnA9 ASP 13 H -0.08 -0.03 0.16 -0.55 8.40 7.90 1ssnA9 ASP 13 HA -0.02 0.06 0.44 -0.75 4.63 4.35 1ssnA9 ASP 13 HB2 -0.10 -0.03 0.11 -0.04 2.71 2.66 1ssnA9 ASP 13 HB3 -0.00 0.07 -0.08 -0.04 2.70 2.64 1ssnA9 ASP 14 H -0.01 0.23 0.18 -0.55 8.40 8.26 1ssnA9 ASP 14 HA -0.34 -0.01 0.44 -0.75 4.63 3.98 1ssnA9 ASP 14 HB2 -0.13 0.14 -0.19 -0.04 2.71 2.48 1ssnA9 ASP 14 HB3 -0.04 0.04 -0.06 -0.04 2.70 2.60 1ssnA9 ALA 15 H 0.10 0.25 0.15 -0.55 8.40 8.35 1ssnA9 ALA 15 HA 0.09 0.08 0.47 -0.75 4.34 4.23 1ssnA9 ALA 15 HB3 0.31 0.08 0.06 -0.04 1.41 1.82 1ssnA9 SER 16 H 0.01 0.33 0.09 -0.55 8.46 8.35 1ssnA9 SER 16 HA -1.07 -0.01 0.62 -0.75 4.49 3.28 1ssnA9 SER 16 HB2 -0.17 0.09 -0.16 -0.04 3.95 3.68 1ssnA9 SER 16 HB3 -0.04 0.01 0.03 -0.04 3.93 3.89 1ssnA9 TYR 17 H -0.88 0.04 0.07 -0.55 8.29 6.97 1ssnA9 TYR 17 HA 0.17 0.00 0.32 -0.75 4.56 4.29 1ssnA9 TYR 17 HB2 0.02 0.21 -0.02 -0.04 3.06 3.24 1ssnA9 TYR 17 HB3 0.09 -0.10 0.15 -0.04 2.98 3.08 1ssnA9 TYR 17 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 1ssnA9 TYR 17 HE2 -0.02 -0.01 0.00 -0.04 6.85 6.78 1ssnA9 PHE 18 H 0.37 0.00 0.11 -0.55 8.34 8.27 1ssnA9 PHE 18 HA 0.11 -0.10 0.42 -0.75 4.62 4.30 1ssnA9 PHE 18 HB2 0.08 -0.05 -0.02 -0.04 3.15 3.12 1ssnA9 PHE 18 HB3 0.09 0.20 0.05 -0.04 3.06 3.37 1ssnA9 PHE 18 HD2 0.05 0.01 0.04 -0.04 7.28 7.34 1ssnA9 PHE 18 HE2 0.03 -0.00 -0.01 -0.04 7.38 7.35 1ssnA9 PHE 18 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1ssnA9 GLU 19 H -0.11 -0.08 0.11 -0.55 8.60 7.97 1ssnA9 GLU 19 HA -0.15 -0.07 0.39 -0.75 4.29 3.71 1ssnA9 GLU 19 HB2 -0.29 0.22 -0.20 -0.04 2.09 1.78 1ssnA9 GLU 19 HB3 -0.20 0.09 -0.00 -0.04 1.99 1.84 1ssnA9 GLU 19 HG2 -0.43 0.03 0.04 -0.04 2.34 1.93 1ssnA9 GLU 19 HG3 -1.44 -0.14 -0.21 -0.04 2.34 0.50 1ssnA9 PRO 20 HA -0.07 -0.04 0.34 -0.51 4.44 4.16 1ssnA9 PRO 20 HB2 -0.05 0.19 0.06 -0.04 2.28 2.44 1ssnA9 PRO 20 HB3 -0.08 -0.25 0.02 -0.04 2.02 1.68 1ssnA9 PRO 20 HG2 -0.04 0.10 0.16 -0.04 2.03 2.20 1ssnA9 PRO 20 HG3 -0.04 0.08 0.11 -0.04 2.03 2.13 1ssnA9 PRO 20 HD2 -0.09 0.14 0.20 -0.04 3.68 3.89 1ssnA9 PRO 20 HD3 -0.06 -0.08 0.13 -0.04 3.65 3.60 1ssnA9 THR 21 H 0.04 0.11 0.18 -0.55 8.28 8.07 1ssnA9 THR 21 HA 0.05 0.12 0.70 -0.75 4.39 4.50 1ssnA9 THR 21 HB 0.11 -0.01 0.03 -0.04 4.32 4.40 1ssnA9 THR 21 HG23 0.13 0.03 -0.04 -0.04 1.22 1.30 1ssnA9 GLY 22 H 0.09 0.05 0.09 -0.55 8.43 8.11 1ssnA9 GLY 22 HA2 0.04 0.16 0.71 -0.51 4.01 4.41 1ssnA9 GLY 22 HA3 0.10 0.01 0.23 -0.51 4.01 3.83 1ssnA9 PRO 23 HA -0.17 0.21 0.44 -0.51 4.44 4.40 1ssnA9 PRO 23 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.24 1ssnA9 PRO 23 HB3 -0.10 -0.14 -0.07 -0.04 2.02 1.66 1ssnA9 PRO 23 HG2 0.01 -0.01 -0.03 -0.04 2.03 1.96 1ssnA9 PRO 23 HG3 -0.02 0.04 -0.05 -0.04 2.03 1.96 1ssnA9 PRO 23 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 1ssnA9 PRO 23 HD3 -0.02 0.26 0.03 -0.04 3.65 3.88 1ssnA9 TYR 24 H -0.27 0.55 0.29 -0.55 8.29 8.31 1ssnA9 TYR 24 HA 0.05 -0.07 0.51 -0.75 4.56 4.30 1ssnA9 TYR 24 HB2 0.04 -0.01 -0.12 -0.04 3.06 2.92 1ssnA9 TYR 24 HB3 0.02 0.14 -0.23 -0.04 2.98 2.87 1ssnA9 TYR 24 HD2 0.06 0.05 -0.41 -0.04 7.15 6.81 1ssnA9 TYR 24 HE2 0.08 0.03 -0.05 -0.04 6.85 6.87 1ssnA9 LEU 25 H 0.26 0.44 -0.07 -0.55 8.37 8.46 1ssnA9 LEU 25 HA 0.24 0.15 0.74 -0.75 4.35 4.73 1ssnA9 LEU 25 HB2 0.11 -0.15 -0.18 -0.04 1.64 1.37 1ssnA9 LEU 25 HB3 0.17 0.27 -0.04 -0.04 1.64 2.00 1ssnA9 LEU 25 HG 0.09 0.02 -0.26 -0.04 1.64 1.45 1ssnA9 LEU 25 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 1ssnA9 LEU 25 HD23 0.17 0.01 -0.04 -0.04 0.89 0.99 1ssnA9 MET 26 H 0.23 0.35 0.00 -0.55 8.47 8.51 1ssnA9 MET 26 HA 0.05 0.15 0.73 -0.75 4.52 4.69 1ssnA9 MET 26 HB2 0.05 0.01 -0.03 -0.04 2.15 2.14 1ssnA9 MET 26 HB3 0.06 -0.09 0.13 -0.04 2.03 2.09 1ssnA9 MET 26 HG2 0.03 -0.10 -0.20 -0.04 2.63 2.32 1ssnA9 MET 26 HG3 -0.02 0.17 -0.02 -0.04 2.56 2.66 1ssnA9 MET 26 HE3 -0.33 -0.02 -0.05 -0.04 2.10 1.66 1ssnA9 VAL 27 H -0.03 0.39 0.18 -0.55 8.24 8.22 1ssnA9 VAL 27 HA -0.13 0.08 0.72 -0.75 4.13 4.04 1ssnA9 VAL 27 HB -0.26 0.04 0.16 -0.04 2.12 2.02 1ssnA9 VAL 27 HG13 -0.83 -0.02 -0.12 -0.04 0.97 -0.04 1ssnA9 VAL 27 HG23 -0.16 0.06 -0.12 -0.04 0.95 0.69 1ssnA9 ASN 28 H -0.08 0.43 0.15 -0.55 8.53 8.49 1ssnA9 ASN 28 HA -0.18 0.12 0.47 -0.75 4.76 4.41 1ssnA9 ASN 28 HB2 -0.04 0.05 -0.29 -0.04 2.88 2.56 1ssnA9 ASN 28 HB3 -0.16 -0.04 -0.03 -0.04 2.79 2.51 1ssnA9 ASN 28 HD21 -0.30 -0.12 0.20 -0.04 7.03 6.77 1ssnA9 ASN 28 HD22 -0.74 0.10 0.09 -0.04 7.74 7.16 1ssnA9 VAL 29 H -0.16 0.23 0.18 -0.55 8.24 7.93 1ssnA9 VAL 29 HA -0.06 -0.02 0.87 -0.75 4.13 4.17 1ssnA9 VAL 29 HB -0.04 0.13 -0.03 -0.04 2.12 2.13 1ssnA9 VAL 29 HG13 -0.06 -0.03 -0.09 -0.04 0.97 0.75 1ssnA9 VAL 29 HG23 -0.06 -0.01 -0.10 -0.04 0.95 0.74 1ssnA9 THR 30 H -0.05 0.23 0.09 -0.55 8.28 8.00 1ssnA9 THR 30 HA -0.12 0.12 0.53 -0.75 4.39 4.17 1ssnA9 THR 30 HB -0.03 -0.07 0.12 -0.04 4.32 4.30 1ssnA9 THR 30 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 1ssnA9 GLY 31 H -0.08 0.38 0.27 -0.55 8.43 8.46 1ssnA9 GLY 31 HA2 0.01 0.16 0.42 -0.51 4.01 4.09 1ssnA9 GLY 31 HA3 -0.01 0.00 0.40 -0.51 4.01 3.90 1ssnA9 VAL 32 H -0.00 0.42 0.28 -0.55 8.24 8.39 1ssnA9 VAL 32 HA -0.01 0.08 0.40 -0.75 4.13 3.86 1ssnA9 VAL 32 HB -0.00 -0.32 -0.18 -0.04 2.12 1.57 1ssnA9 VAL 32 HG13 -0.02 0.04 -0.26 -0.04 0.97 0.69 1ssnA9 VAL 32 HG23 0.00 0.05 -0.20 -0.04 0.95 0.76 1ssnA9 ASP 33 H 0.01 0.26 0.18 -0.55 8.40 8.29 1ssnA9 ASP 33 HA 0.02 0.24 0.73 -0.75 4.63 4.87 1ssnA9 ASP 33 HB2 0.02 0.11 0.20 -0.04 2.71 2.99 1ssnA9 ASP 33 HB3 0.01 -0.24 0.27 -0.04 2.70 2.70 1ssnA9 SER 34 H 0.01 -0.12 0.11 -0.55 8.46 7.91 1ssnA9 SER 34 HA 0.00 0.19 0.64 -0.75 4.49 4.56 1ssnA9 SER 34 HB2 0.00 -0.08 0.06 -0.04 3.95 3.89 1ssnA9 SER 34 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 1ssnA9 LYS 35 H 0.00 0.12 0.13 -0.55 8.42 8.12 1ssnA9 LYS 35 HA 0.00 0.22 0.55 -0.75 4.32 4.34 1ssnA9 LYS 35 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 1ssnA9 LYS 35 HB3 0.00 0.08 0.18 -0.04 1.79 2.01 1ssnA9 LYS 35 HG2 0.00 -0.05 -0.09 -0.04 1.46 1.29 1ssnA9 LYS 35 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1ssnA9 LYS 35 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1ssnA9 LYS 35 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 1ssnA9 LYS 35 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1ssnA9 LYS 35 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1ssnA9 GLY 36 H -0.00 0.27 -0.64 -0.55 8.43 7.52 1ssnA9 GLY 36 HA2 -0.00 0.03 0.17 -0.51 4.01 3.70 1ssnA9 GLY 36 HA3 -0.00 0.13 0.35 -0.51 4.01 3.98 1ssnA9 ASN 37 H -0.00 -0.16 -0.27 -0.55 8.53 7.55 1ssnA9 ASN 37 HA -0.01 0.24 0.66 -0.75 4.76 4.90 1ssnA9 ASN 37 HB2 0.00 -0.22 0.16 -0.04 2.88 2.78 1ssnA9 ASN 37 HB3 -0.00 0.13 -0.01 -0.04 2.79 2.87 1ssnA9 ASN 37 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 1ssnA9 ASN 37 HD22 0.00 0.08 -0.00 -0.04 7.74 7.78 1ssnA9 GLU 38 H -0.02 0.28 -0.00 -0.55 8.60 8.31 1ssnA9 GLU 38 HA -0.04 0.01 0.08 -0.75 4.29 3.59 1ssnA9 GLU 38 HB2 -0.05 -0.02 -0.03 -0.04 2.09 1.95 1ssnA9 GLU 38 HB3 -0.06 0.01 0.06 -0.04 1.99 1.96 1ssnA9 GLU 38 HG2 -0.13 0.03 -0.66 -0.04 2.34 1.55 1ssnA9 GLU 38 HG3 -0.09 -0.01 -0.20 -0.04 2.34 2.00 1ssnA9 LEU 39 H -0.02 0.37 0.43 -0.55 8.37 8.60 1ssnA9 LEU 39 HA -0.01 0.05 0.60 -0.75 4.35 4.24 1ssnA9 LEU 39 HB2 0.03 0.06 0.17 -0.04 1.64 1.86 1ssnA9 LEU 39 HB3 0.04 -0.04 0.01 -0.04 1.64 1.61 1ssnA9 LEU 39 HG 0.02 0.04 0.13 -0.04 1.64 1.79 1ssnA9 LEU 39 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.89 1ssnA9 LEU 39 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 1ssnA9 LEU 40 H -0.03 0.35 0.17 -0.55 8.37 8.32 1ssnA9 LEU 40 HA -0.09 0.08 0.54 -0.75 4.35 4.12 1ssnA9 LEU 40 HB2 -0.04 -0.09 0.17 -0.04 1.64 1.64 1ssnA9 LEU 40 HB3 0.04 0.11 -0.01 -0.04 1.64 1.74 1ssnA9 LEU 40 HG 0.04 -0.04 0.05 -0.04 1.64 1.65 1ssnA9 LEU 40 HD13 -0.19 0.04 -0.00 -0.04 0.93 0.73 1ssnA9 LEU 40 HD23 0.08 0.01 -0.23 -0.04 0.89 0.71 1ssnA9 SER 41 H -0.88 0.16 0.07 -0.55 8.46 7.26 1ssnA9 SER 41 HA -0.28 0.07 0.52 -0.75 4.49 4.05 1ssnA9 SER 41 HB2 -1.69 -0.04 0.10 -0.04 3.95 2.28 1ssnA9 SER 41 HB3 -0.36 0.03 -0.03 -0.04 3.93 3.53 1ssnA9 PRO 42 HA -0.17 0.09 0.14 -0.51 4.44 3.99 1ssnA9 PRO 42 HB2 -0.71 -0.10 -0.05 -0.04 2.28 1.38 1ssnA9 PRO 42 HB3 -0.30 0.21 -0.06 -0.04 2.02 1.84 1ssnA9 PRO 42 HG2 -0.94 0.06 -0.15 -0.04 2.03 0.96 1ssnA9 PRO 42 HG3 -0.38 -0.06 -0.10 -0.04 2.03 1.46 1ssnA9 PRO 42 HD2 -0.21 0.07 0.13 -0.04 3.68 3.62 1ssnA9 PRO 42 HD3 -0.20 0.28 0.28 -0.04 3.65 3.96 1ssnA9 HIS 43 H -0.40 0.05 0.07 -0.55 8.41 7.58 1ssnA9 HIS 43 HA -0.15 0.04 0.23 -0.75 4.63 4.00 1ssnA9 HIS 43 HB2 -0.00 0.19 0.06 -0.04 3.26 3.47 1ssnA9 HIS 43 HB3 -0.05 0.01 0.03 -0.04 3.20 3.16 1ssnA9 HIS 43 HD2 -0.09 0.02 -0.13 -0.04 6.97 6.72 1ssnA9 HIS 43 HE1 -0.03 -0.01 -0.11 -0.04 7.75 7.56 1ssnA9 TYR 44 H -0.50 -0.02 0.03 -0.55 8.29 7.25 1ssnA9 TYR 44 HA 0.06 0.18 0.31 -0.75 4.56 4.35 1ssnA9 TYR 44 HB2 0.10 0.01 0.11 -0.04 3.06 3.24 1ssnA9 TYR 44 HB3 0.16 0.25 0.00 -0.04 2.98 3.35 1ssnA9 TYR 44 HD2 0.13 0.14 -0.17 -0.04 7.15 7.21 1ssnA9 TYR 44 HE2 0.08 0.03 0.00 -0.04 6.85 6.92 1ssnA9 VAL 45 H -0.16 0.03 0.06 -0.55 8.24 7.62 1ssnA9 VAL 45 HA 0.02 0.09 0.58 -0.75 4.13 4.07 1ssnA9 VAL 45 HB 0.02 0.03 0.03 -0.04 2.12 2.15 1ssnA9 VAL 45 HG13 0.16 0.02 -0.04 -0.04 0.97 1.07 1ssnA9 VAL 45 HG23 -0.15 0.03 0.01 -0.04 0.95 0.80 1ssnA9 GLU 46 H 0.04 0.09 -0.04 -0.55 8.60 8.15 1ssnA9 GLU 46 HA 0.03 0.04 0.84 -0.75 4.29 4.45 1ssnA9 GLU 46 HB2 -0.06 0.02 -0.31 -0.04 2.09 1.70 1ssnA9 GLU 46 HB3 -0.04 -0.08 -0.01 -0.04 1.99 1.82 1ssnA9 GLU 46 HG2 0.03 -0.04 -0.24 -0.04 2.34 2.04 1ssnA9 GLU 46 HG3 0.06 -0.01 -0.39 -0.04 2.34 1.96 1ssnA9 PHE 47 H 0.08 -0.00 0.08 -0.55 8.34 7.95 1ssnA9 PHE 47 HA 0.03 -0.01 0.41 -0.75 4.62 4.29 1ssnA9 PHE 47 HB2 0.04 -0.12 -0.12 -0.04 3.15 2.91 1ssnA9 PHE 47 HB3 0.05 0.22 0.28 -0.04 3.06 3.57 1ssnA9 PHE 47 HD2 0.05 0.03 -0.02 -0.04 7.28 7.30 1ssnA9 PHE 47 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.34 1ssnA9 PHE 47 HZ 0.03 -0.04 -0.01 -0.04 7.32 7.27 1ssnA9 PRO 48 HA 0.02 -0.01 0.38 -0.51 4.44 4.32 1ssnA9 PRO 48 HB2 -0.11 0.11 -0.00 -0.04 2.28 2.24 1ssnA9 PRO 48 HB3 -0.11 0.05 0.12 -0.04 2.02 2.04 1ssnA9 PRO 48 HG2 -0.64 0.07 0.01 -0.04 2.03 1.43 1ssnA9 PRO 48 HG3 -0.39 0.03 0.06 -0.04 2.03 1.69 1ssnA9 PRO 48 HD2 -1.98 0.09 0.21 -0.04 3.68 1.96 1ssnA9 PRO 48 HD3 -0.44 0.06 0.18 -0.04 3.65 3.41 1ssnA9 ILE 49 H 0.06 0.08 -0.08 -0.55 8.25 7.76 1ssnA9 ILE 49 HA 0.08 0.06 0.21 -0.75 4.18 3.78 1ssnA9 ILE 49 HB 0.13 0.02 -0.20 -0.04 1.89 1.79 1ssnA9 ILE 49 HG12 0.07 -0.05 -0.16 -0.04 1.49 1.31 1ssnA9 ILE 49 HG13 -0.04 0.03 -0.34 -0.04 1.21 0.83 1ssnA9 ILE 49 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 1ssnA9 ILE 49 HD13 -0.31 -0.02 -0.14 -0.04 0.88 0.37 1ssnA9 LYS 50 H 0.03 0.15 0.02 -0.55 8.42 8.07 1ssnA9 LYS 50 HA 0.03 0.14 0.56 -0.75 4.32 4.30 1ssnA9 LYS 50 HB2 0.10 -0.04 0.13 -0.04 1.87 2.03 1ssnA9 LYS 50 HB3 0.05 0.03 0.06 -0.04 1.79 1.89 1ssnA9 LYS 50 HG2 0.10 0.03 0.04 -0.04 1.46 1.58 1ssnA9 LYS 50 HG3 0.20 0.12 -0.42 -0.04 1.46 1.32 1ssnA9 LYS 50 HD2 0.30 -0.02 -0.05 -0.04 1.69 1.89 1ssnA9 LYS 50 HD3 0.25 -0.02 -0.03 -0.04 1.68 1.83 1ssnA9 LYS 50 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.00 1ssnA9 LYS 50 HE3 0.08 0.00 -0.00 -0.04 2.99 3.03 1ssnA9 PRO 51 HA -0.10 0.03 0.45 -0.51 4.44 4.31 1ssnA9 PRO 51 HB2 -0.03 0.30 0.03 -0.04 2.28 2.53 1ssnA9 PRO 51 HB3 -0.08 -0.08 -0.08 -0.04 2.02 1.75 1ssnA9 PRO 51 HG2 -0.01 0.06 -0.06 -0.04 2.03 1.98 1ssnA9 PRO 51 HG3 -0.01 -0.00 -0.04 -0.04 2.03 1.94 1ssnA9 PRO 51 HD2 -0.00 0.13 0.10 -0.04 3.68 3.88 1ssnA9 PRO 51 HD3 -0.02 0.09 -0.09 -0.04 3.65 3.59 1ssnA9 GLY 52 H -0.05 0.28 0.18 -0.55 8.43 8.29 1ssnA9 GLY 52 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 1ssnA9 GLY 52 HA3 -0.03 0.17 0.71 -0.51 4.01 4.35 1ssnA9 THR 53 H -0.07 0.17 -0.20 -0.55 8.28 7.63 1ssnA9 THR 53 HA -0.08 0.04 0.45 -0.75 4.39 4.04 1ssnA9 THR 53 HB -0.10 0.07 0.06 -0.04 4.32 4.31 1ssnA9 THR 53 HG23 -0.14 -0.02 -0.07 -0.04 1.22 0.95 1ssnA9 THR 54 H -0.10 0.10 0.20 -0.55 8.28 7.93 1ssnA9 THR 54 HA -0.16 0.11 0.48 -0.75 4.39 4.07 1ssnA9 THR 54 HB -0.09 -0.01 0.11 -0.04 4.32 4.29 1ssnA9 THR 54 HG23 -0.08 0.02 -0.06 -0.04 1.22 1.06 1ssnA9 LEU 55 H -0.38 0.19 0.08 -0.55 8.37 7.71 1ssnA9 LEU 55 HA -0.30 0.13 0.80 -0.75 4.35 4.23 1ssnA9 LEU 55 HB2 -0.61 0.11 -0.11 -0.04 1.64 0.99 1ssnA9 LEU 55 HB3 -1.89 0.00 0.22 -0.04 1.64 -0.07 1ssnA9 LEU 55 HG -0.27 -0.01 -0.05 -0.04 1.64 1.27 1ssnA9 LEU 55 HD13 -0.13 -0.01 -0.13 -0.04 0.93 0.63 1ssnA9 LEU 55 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.64 1ssnA9 THR 56 H -0.18 0.13 0.01 -0.55 8.28 7.70 1ssnA9 THR 56 HA -0.05 0.39 0.83 -0.75 4.39 4.81 1ssnA9 THR 56 HB -0.03 -0.08 0.17 -0.04 4.32 4.34 1ssnA9 THR 56 HG23 -0.06 0.04 -0.14 -0.04 1.22 1.02 1ssnA9 LYS 57 H -0.02 0.23 0.07 -0.55 8.42 8.14 1ssnA9 LYS 57 HA -0.05 0.13 0.47 -0.75 4.32 4.12 1ssnA9 LYS 57 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 1ssnA9 LYS 57 HB3 -0.02 -0.05 0.13 -0.04 1.79 1.82 1ssnA9 LYS 57 HG2 -0.03 0.06 0.07 -0.04 1.46 1.52 1ssnA9 LYS 57 HG3 -0.01 0.08 0.09 -0.04 1.46 1.58 1ssnA9 LYS 57 HD2 -0.02 -0.02 -0.15 -0.04 1.69 1.45 1ssnA9 LYS 57 HD3 -0.04 -0.08 -0.28 -0.04 1.68 1.24 1ssnA9 LYS 57 HE2 -0.02 0.11 -0.20 -0.04 2.99 2.84 1ssnA9 LYS 57 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1ssnA9 GLU 58 H -0.04 0.12 -0.04 -0.55 8.60 8.10 1ssnA9 GLU 58 HA -0.04 0.11 0.35 -0.75 4.29 3.95 1ssnA9 GLU 58 HB2 0.03 0.07 0.06 -0.04 2.09 2.21 1ssnA9 GLU 58 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 1ssnA9 GLU 58 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 1ssnA9 GLU 58 HG3 -0.01 -0.11 0.06 -0.04 2.34 2.23 1ssnA9 LYS 59 H -0.12 -0.01 -0.43 -0.55 8.42 7.31 1ssnA9 LYS 59 HA -0.47 0.12 0.57 -0.75 4.32 3.78 1ssnA9 LYS 59 HB2 -0.19 -0.13 0.11 -0.04 1.87 1.62 1ssnA9 LYS 59 HB3 -0.29 0.15 -0.00 -0.04 1.79 1.60 1ssnA9 LYS 59 HG2 -0.06 -0.08 -0.05 -0.04 1.46 1.23 1ssnA9 LYS 59 HG3 -0.12 0.01 -0.15 -0.04 1.46 1.16 1ssnA9 LYS 59 HD2 -0.07 0.07 0.02 -0.04 1.69 1.67 1ssnA9 LYS 59 HD3 0.11 0.00 -0.00 -0.04 1.68 1.75 1ssnA9 LYS 59 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.89 1ssnA9 LYS 59 HE3 0.06 0.03 -0.00 -0.04 2.99 3.04 1ssnA9 ILE 60 H -0.19 0.44 -0.09 -0.55 8.25 7.86 1ssnA9 ILE 60 HA -0.10 0.03 0.36 -0.75 4.18 3.72 1ssnA9 ILE 60 HB -0.10 0.10 0.17 -0.04 1.89 2.02 1ssnA9 ILE 60 HG12 -0.11 -0.01 0.03 -0.04 1.49 1.36 1ssnA9 ILE 60 HG13 -0.07 -0.02 -0.09 -0.04 1.21 0.98 1ssnA9 ILE 60 HG23 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1ssnA9 ILE 60 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1ssnA9 GLU 61 H -0.18 0.47 -0.27 -0.55 8.60 8.08 1ssnA9 GLU 61 HA -0.13 -0.00 0.28 -0.75 4.29 3.68 1ssnA9 GLU 61 HB2 -0.08 0.03 0.04 -0.04 2.09 2.05 1ssnA9 GLU 61 HB3 -0.09 0.12 0.13 -0.04 1.99 2.11 1ssnA9 GLU 61 HG2 -0.09 0.02 -0.21 -0.04 2.34 2.02 1ssnA9 GLU 61 HG3 -0.08 -0.04 -0.06 -0.04 2.34 2.11 1ssnA9 TYR 62 H -0.26 0.33 -0.09 -0.55 8.29 7.72 1ssnA9 TYR 62 HA -0.95 0.05 0.43 -0.75 4.56 3.34 1ssnA9 TYR 62 HB2 -0.89 -0.01 0.07 -0.04 3.06 2.19 1ssnA9 TYR 62 HB3 -0.32 -0.00 0.10 -0.04 2.98 2.72 1ssnA9 TYR 62 HD2 -0.16 -0.00 -0.11 -0.04 7.15 6.83 1ssnA9 TYR 62 HE2 -0.02 -0.05 -0.02 -0.04 6.85 6.73 1ssnA9 TYR 63 H -0.58 0.38 -0.29 -0.55 8.29 7.24 1ssnA9 TYR 63 HA -0.13 0.03 0.29 -0.75 4.56 4.00 1ssnA9 TYR 63 HB2 -0.49 0.08 0.06 -0.04 3.06 2.67 1ssnA9 TYR 63 HB3 -0.32 0.03 0.13 -0.04 2.98 2.78 1ssnA9 TYR 63 HD2 -0.05 -0.04 -0.01 -0.04 7.15 7.02 1ssnA9 TYR 63 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 1ssnA9 VAL 64 H -0.18 0.65 -0.02 -0.55 8.24 8.14 1ssnA9 VAL 64 HA -0.24 0.06 0.37 -0.75 4.13 3.57 1ssnA9 VAL 64 HB -0.13 -0.10 -0.09 -0.04 2.12 1.76 1ssnA9 VAL 64 HG13 -0.17 0.03 -0.00 -0.04 0.97 0.79 1ssnA9 VAL 64 HG23 -0.11 0.06 -0.07 -0.04 0.95 0.79 1ssnA9 GLU 65 H -0.24 0.33 -0.34 -0.55 8.60 7.81 1ssnA9 GLU 65 HA 0.04 0.00 0.42 -0.75 4.29 4.01 1ssnA9 GLU 65 HB2 -0.64 0.12 0.16 -0.04 2.09 1.69 1ssnA9 GLU 65 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 1ssnA9 GLU 65 HG2 0.15 -0.07 -0.02 -0.04 2.34 2.36 1ssnA9 GLU 65 HG3 -0.10 0.12 0.05 -0.04 2.34 2.37 1ssnA9 TRP 66 H -0.11 0.57 -0.10 -0.55 7.97 7.78 1ssnA9 TRP 66 HA 0.02 0.02 0.38 -0.75 4.62 4.28 1ssnA9 TRP 66 HB2 0.18 0.11 0.11 -0.04 3.23 3.58 1ssnA9 TRP 66 HB3 0.13 -0.03 0.01 -0.04 3.23 3.29 1ssnA9 TRP 66 HD1 0.23 -0.03 -0.05 -0.04 7.22 7.33 1ssnA9 TRP 66 HE1 -0.05 -0.05 -0.04 -0.04 10.20 10.01 1ssnA9 TRP 66 HE3 -0.04 -0.02 -0.31 -0.04 7.59 7.18 1ssnA9 TRP 66 HZ2 -0.04 -0.03 0.00 -0.04 7.44 7.33 1ssnA9 TRP 66 HZ3 -0.05 0.00 -0.05 -0.04 7.13 6.99 1ssnA9 TRP 66 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.13 1ssnA9 ALA 67 H 0.13 0.45 -0.21 -0.55 8.40 8.22 1ssnA9 ALA 67 HA 0.10 0.03 0.38 -0.75 4.34 4.10 1ssnA9 ALA 67 HB3 -0.14 0.03 0.11 -0.04 1.41 1.37 1ssnA9 LEU 68 H -0.00 0.62 -0.09 -0.55 8.37 8.35 1ssnA9 LEU 68 HA 0.10 0.02 0.49 -0.75 4.35 4.20 1ssnA9 LEU 68 HB2 -0.02 -0.06 0.13 -0.04 1.64 1.64 1ssnA9 LEU 68 HB3 -0.11 0.02 0.16 -0.04 1.64 1.66 1ssnA9 LEU 68 HG -0.10 0.21 0.11 -0.04 1.64 1.82 1ssnA9 LEU 68 HD13 -0.77 -0.03 -0.20 -0.04 0.93 -0.12 1ssnA9 LEU 68 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.63 1ssnA9 ASP 69 H 0.11 0.49 -0.33 -0.55 8.40 8.13 1ssnA9 ASP 69 HA 0.06 -0.19 0.38 -0.75 4.63 4.13 1ssnA9 ASP 69 HB2 0.12 0.14 0.07 -0.04 2.71 3.01 1ssnA9 ASP 69 HB3 -0.03 -0.05 0.05 -0.04 2.70 2.62 1ssnA9 ALA 70 H 0.19 0.29 -0.77 -0.55 8.40 7.57 1ssnA9 ALA 70 HA 0.15 0.03 0.42 -0.75 4.34 4.18 1ssnA9 ALA 70 HB3 0.18 -0.00 0.06 -0.04 1.41 1.61 1ssnA9 THR 71 H 0.11 0.30 -0.22 -0.55 8.28 7.93 1ssnA9 THR 71 HA -0.08 0.10 0.60 -0.75 4.39 4.26 1ssnA9 THR 71 HB -0.28 -0.20 -0.14 -0.04 4.32 3.66 1ssnA9 THR 71 HG23 -0.40 -0.00 -0.06 -0.04 1.22 0.71 1ssnA9 ALA 72 H 0.03 0.23 -0.09 -0.55 8.40 8.03 1ssnA9 ALA 72 HA 0.05 -0.29 0.10 -0.75 4.34 3.45 1ssnA9 ALA 72 HB3 -0.03 0.10 -0.19 -0.04 1.41 1.25 1ssnA9 TYR 73 H 0.15 -0.01 -0.04 -0.55 8.29 7.84 1ssnA9 TYR 73 HA 0.17 -0.07 0.32 -0.75 4.56 4.23 1ssnA9 TYR 73 HB2 0.06 0.26 -0.32 -0.04 3.06 3.02 1ssnA9 TYR 73 HB3 0.04 0.02 0.06 -0.04 2.98 3.06 1ssnA9 TYR 73 HD2 0.04 0.09 -0.05 -0.04 7.15 7.18 1ssnA9 TYR 73 HE2 -0.08 -0.02 -0.02 -0.04 6.85 6.68 1ssnA9 LYS 74 H 0.25 0.04 0.07 -0.55 8.42 8.23 1ssnA9 LYS 74 HA 0.16 -0.06 0.40 -0.75 4.32 4.07 1ssnA9 LYS 74 HB2 0.13 0.19 0.23 -0.04 1.87 2.38 1ssnA9 LYS 74 HB3 0.10 -0.06 0.09 -0.04 1.79 1.88 1ssnA9 LYS 74 HG2 0.23 0.00 -0.25 -0.04 1.46 1.40 1ssnA9 LYS 74 HG3 0.08 0.00 -0.03 -0.04 1.46 1.48 1ssnA9 LYS 74 HD2 0.10 -0.02 0.03 -0.04 1.69 1.76 1ssnA9 LYS 74 HD3 0.25 -0.03 0.06 -0.04 1.68 1.92 1ssnA9 LYS 74 HE2 0.02 0.00 -0.00 -0.04 2.99 2.96 1ssnA9 LYS 74 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 1ssnA9 GLU 75 H 0.13 0.35 0.32 -0.55 8.60 8.85 1ssnA9 GLU 75 HA 0.08 0.02 0.59 -0.75 4.29 4.22 1ssnA9 GLU 75 HB2 0.11 0.07 0.24 -0.04 2.09 2.47 1ssnA9 GLU 75 HB3 0.10 -0.06 0.20 -0.04 1.99 2.19 1ssnA9 GLU 75 HG2 0.06 -0.00 0.08 -0.04 2.34 2.43 1ssnA9 GLU 75 HG3 0.05 -0.05 0.08 -0.04 2.34 2.39 1ssnA9 PHE 76 H 0.11 -0.03 0.13 -0.55 8.34 8.00 1ssnA9 PHE 76 HA 0.03 -0.08 0.41 -0.75 4.62 4.23 1ssnA9 PHE 76 HB2 0.05 -0.10 0.13 -0.04 3.15 3.19 1ssnA9 PHE 76 HB3 0.06 0.27 0.01 -0.04 3.06 3.35 1ssnA9 PHE 76 HD2 0.04 0.06 -0.10 -0.04 7.28 7.24 1ssnA9 PHE 76 HE2 0.03 -0.02 -0.16 -0.04 7.38 7.18 1ssnA9 PHE 76 HZ 0.00 -0.04 -0.12 -0.04 7.32 7.12 1ssnA9 ARG 77 H -0.45 0.22 0.09 -0.55 8.46 7.77 1ssnA9 ARG 77 HA -0.70 0.09 0.58 -0.75 4.34 3.56 1ssnA9 ARG 77 HB2 -0.19 0.14 -0.19 -0.04 1.90 1.62 1ssnA9 ARG 77 HB3 -0.16 0.06 -0.03 -0.04 1.80 1.63 1ssnA9 ARG 77 HG2 -0.14 -0.01 -0.37 -0.04 1.67 1.11 1ssnA9 ARG 77 HG3 -0.16 0.01 0.01 -0.04 1.67 1.49 1ssnA9 ARG 77 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.08 1ssnA9 ARG 77 HD3 -0.07 -0.04 -0.09 -0.04 3.22 2.98 1ssnA9 VAL 78 H -0.38 0.19 0.09 -0.55 8.24 7.58 1ssnA9 VAL 78 HA -0.08 0.13 0.70 -0.75 4.13 4.13 1ssnA9 VAL 78 HB -0.08 0.02 0.03 -0.04 2.12 2.05 1ssnA9 VAL 78 HG13 -0.01 0.01 -0.28 -0.04 0.97 0.66 1ssnA9 VAL 78 HG23 0.05 0.01 -0.09 -0.04 0.95 0.89 1ssnA9 VAL 79 H -0.03 0.49 0.22 -0.55 8.24 8.37 1ssnA9 VAL 79 HA -0.04 0.09 0.63 -0.75 4.13 4.06 1ssnA9 VAL 79 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1ssnA9 VAL 79 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.83 1ssnA9 VAL 79 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.74 1ssnA9 GLU 80 H -0.01 0.25 0.13 -0.55 8.60 8.42 1ssnA9 GLU 80 HA -0.02 0.05 0.27 -0.75 4.29 3.83 1ssnA9 GLU 80 HB2 -0.01 -0.01 -0.25 -0.04 2.09 1.78 1ssnA9 GLU 80 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.93 1ssnA9 GLU 80 HG2 -0.02 0.11 0.17 -0.04 2.34 2.56 1ssnA9 GLU 80 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 1ssnA9 LEU 81 H -0.02 0.12 0.06 -0.55 8.37 7.99 1ssnA9 LEU 81 HA -0.01 0.06 0.75 -0.75 4.35 4.40 1ssnA9 LEU 81 HB2 -0.03 0.03 0.06 -0.04 1.64 1.66 1ssnA9 LEU 81 HB3 -0.02 0.00 0.03 -0.04 1.64 1.61 1ssnA9 LEU 81 HG -0.03 -0.02 -0.19 -0.04 1.64 1.36 1ssnA9 LEU 81 HD13 -0.05 0.04 -0.10 -0.04 0.93 0.78 1ssnA9 LEU 81 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 1ssnA9 ASP 82 H -0.02 0.24 0.13 -0.55 8.40 8.21 1ssnA9 ASP 82 HA -0.01 0.12 0.45 -0.75 4.63 4.44 1ssnA9 ASP 82 HB2 -0.01 -0.05 -0.08 -0.04 2.71 2.52 1ssnA9 ASP 82 HB3 -0.01 -0.01 -0.14 -0.04 2.70 2.50 1ssnA9 PRO 83 HA -0.01 0.07 0.49 -0.51 4.44 4.48 1ssnA9 PRO 83 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 1ssnA9 PRO 83 HB3 -0.00 0.05 0.11 -0.04 2.02 2.13 1ssnA9 PRO 83 HG2 -0.00 -0.01 0.10 -0.04 2.03 2.08 1ssnA9 PRO 83 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 1ssnA9 PRO 83 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 1ssnA9 PRO 83 HD3 -0.01 0.27 0.22 -0.04 3.65 4.10 1ssnA9 SER 84 H -0.00 0.14 -0.15 -0.55 8.46 7.90 1ssnA9 SER 84 HA 0.00 0.13 0.70 -0.75 4.49 4.56 1ssnA9 SER 84 HB2 0.00 -0.02 0.17 -0.04 3.95 4.06 1ssnA9 SER 84 HB3 0.00 0.07 0.15 -0.04 3.93 4.11 1ssnA9 ALA 85 H -0.01 0.28 -0.38 -0.55 8.40 7.74 1ssnA9 ALA 85 HA -0.02 0.06 0.51 -0.75 4.34 4.13 1ssnA9 ALA 85 HB3 -0.03 0.03 0.02 -0.04 1.41 1.38 1ssnA9 LYS 86 H -0.05 0.24 0.11 -0.55 8.42 8.17 1ssnA9 LYS 86 HA -0.12 0.14 0.73 -0.75 4.32 4.30 1ssnA9 LYS 86 HB2 -0.07 0.03 -0.16 -0.04 1.87 1.63 1ssnA9 LYS 86 HB3 -0.04 0.08 -0.36 -0.04 1.79 1.43 1ssnA9 LYS 86 HG2 -0.03 -0.13 0.11 -0.04 1.46 1.37 1ssnA9 LYS 86 HG3 -0.03 0.11 -0.06 -0.04 1.46 1.43 1ssnA9 LYS 86 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1ssnA9 LYS 86 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.56 1ssnA9 LYS 86 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 1ssnA9 LYS 86 HE3 -0.01 0.08 -0.07 -0.04 2.99 2.95 1ssnA9 ILE 87 H -0.34 0.63 0.09 -0.55 8.25 8.08 1ssnA9 ILE 87 HA -0.09 0.23 0.89 -0.75 4.18 4.46 1ssnA9 ILE 87 HB -1.39 0.09 0.19 -0.04 1.89 0.74 1ssnA9 ILE 87 HG12 0.07 -0.03 -0.12 -0.04 1.49 1.37 1ssnA9 ILE 87 HG13 -0.09 0.06 -0.38 -0.04 1.21 0.76 1ssnA9 ILE 87 HG23 0.18 -0.04 -0.10 -0.04 0.93 0.93 1ssnA9 ILE 87 HD13 -0.25 -0.01 -0.28 -0.04 0.88 0.30 1ssnA9 GLU 88 H -0.01 0.58 0.21 -0.55 8.60 8.83 1ssnA9 GLU 88 HA 0.03 0.17 0.47 -0.75 4.29 4.21 1ssnA9 GLU 88 HB2 0.02 -0.02 0.22 -0.04 2.09 2.28 1ssnA9 GLU 88 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 1ssnA9 GLU 88 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.25 1ssnA9 GLU 88 HG3 -0.02 -0.04 -0.21 -0.04 2.34 2.04 1ssnA9 VAL 89 H 0.12 0.47 -0.08 -0.55 8.24 8.20 1ssnA9 VAL 89 HA -0.07 0.06 0.39 -0.75 4.13 3.77 1ssnA9 VAL 89 HB 0.00 0.00 0.03 -0.04 2.12 2.11 1ssnA9 VAL 89 HG13 0.15 0.07 0.15 -0.04 0.97 1.29 1ssnA9 VAL 89 HG23 -0.87 -0.03 -0.19 -0.04 0.95 -0.18 1ssnA9 THR 90 H -0.05 0.41 0.24 -0.55 8.28 8.33 1ssnA9 THR 90 HA 0.00 0.20 0.72 -0.75 4.39 4.56 1ssnA9 THR 90 HB 0.06 0.06 0.27 -0.04 4.32 4.67 1ssnA9 THR 90 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 1ssnA9 TYR 91 H -0.17 0.41 0.11 -0.55 8.29 8.09 1ssnA9 TYR 91 HA -0.44 0.23 0.71 -0.75 4.56 4.31 1ssnA9 TYR 91 HB2 -0.27 -0.07 -0.10 -0.04 3.06 2.58 1ssnA9 TYR 91 HB3 -0.31 -0.05 -0.16 -0.04 2.98 2.42 1ssnA9 TYR 91 HD2 -0.13 -0.08 -0.13 -0.04 7.15 6.76 1ssnA9 TYR 91 HE2 -0.04 0.01 0.05 -0.04 6.85 6.82 1ssnA9 TYR 92 H -0.86 0.34 -0.08 -0.55 8.29 7.14 1ssnA9 TYR 92 HA -0.15 0.17 0.16 -0.75 4.56 3.99 1ssnA9 TYR 92 HB2 -0.34 -0.06 0.05 -0.04 3.06 2.66 1ssnA9 TYR 92 HB3 -0.37 0.01 -0.23 -0.04 2.98 2.34 1ssnA9 TYR 92 HD2 -0.13 -0.06 -0.25 -0.04 7.15 6.67 1ssnA9 TYR 92 HE2 -0.07 0.08 -0.07 -0.04 6.85 6.75 1ssnA9 ASP 93 H -0.05 0.19 -0.15 -0.55 8.40 7.85 1ssnA9 ASP 93 HA -0.05 0.16 0.36 -0.75 4.63 4.35 1ssnA9 ASP 93 HB2 0.01 0.19 -0.06 -0.04 2.71 2.80 1ssnA9 ASP 93 HB3 -0.06 -0.06 0.02 -0.04 2.70 2.55 1ssnA9 LYS 94 H -0.01 0.22 0.05 -0.55 8.42 8.12 1ssnA9 LYS 94 HA 0.04 0.14 0.70 -0.75 4.32 4.44 1ssnA9 LYS 94 HB2 0.02 -0.11 0.17 -0.04 1.87 1.90 1ssnA9 LYS 94 HB3 -0.11 0.05 0.30 -0.04 1.79 1.99 1ssnA9 LYS 94 HG2 -0.02 0.08 0.03 -0.04 1.46 1.51 1ssnA9 LYS 94 HG3 0.04 0.03 0.05 -0.04 1.46 1.54 1ssnA9 LYS 94 HD2 -0.05 -0.07 0.10 -0.04 1.69 1.62 1ssnA9 LYS 94 HD3 -0.24 0.04 0.09 -0.04 1.68 1.53 1ssnA9 LYS 94 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1ssnA9 LYS 94 HE3 0.08 0.01 0.02 -0.04 2.99 3.05 1ssnA9 ASN 95 H 0.03 0.07 -0.29 -0.55 8.53 7.79 1ssnA9 ASN 95 HA -0.00 0.22 0.68 -0.75 4.76 4.90 1ssnA9 ASN 95 HB2 0.07 -0.17 -0.07 -0.04 2.88 2.67 1ssnA9 ASN 95 HB3 0.02 0.05 -0.04 -0.04 2.79 2.79 1ssnA9 ASN 95 HD21 0.00 -0.34 -0.42 -0.04 7.03 6.23 1ssnA9 ASN 95 HD22 -0.02 0.10 -0.08 -0.04 7.74 7.70 1ssnA9 LYS 96 H 0.03 -0.18 0.10 -0.55 8.42 7.82 1ssnA9 LYS 96 HA -0.01 0.21 0.70 -0.75 4.32 4.46 1ssnA9 LYS 96 HB2 -0.07 0.06 0.00 -0.04 1.87 1.82 1ssnA9 LYS 96 HB3 -0.06 0.13 -0.26 -0.04 1.79 1.56 1ssnA9 LYS 96 HG2 -0.28 0.03 -0.10 -0.04 1.46 1.07 1ssnA9 LYS 96 HG3 0.00 -0.22 0.01 -0.04 1.46 1.21 1ssnA9 LYS 96 HD2 -0.16 -0.06 -0.05 -0.04 1.69 1.37 1ssnA9 LYS 96 HD3 -0.06 0.11 -0.29 -0.04 1.68 1.39 1ssnA9 LYS 96 HE2 -0.18 0.05 -0.06 -0.04 2.99 2.77 1ssnA9 LYS 96 HE3 -0.56 -0.04 -0.04 -0.04 2.99 2.31 1ssnA9 LYS 97 H 0.05 -0.14 0.16 -0.55 8.42 7.94 1ssnA9 LYS 97 HA 0.01 0.17 0.46 -0.75 4.32 4.21 1ssnA9 LYS 97 HB2 0.15 -0.10 0.08 -0.04 1.87 1.95 1ssnA9 LYS 97 HB3 0.08 -0.06 0.15 -0.04 1.79 1.91 1ssnA9 LYS 97 HG2 0.04 0.03 -0.01 -0.04 1.46 1.48 1ssnA9 LYS 97 HG3 -0.04 0.10 -0.05 -0.04 1.46 1.43 1ssnA9 LYS 97 HD2 0.26 -0.08 -0.01 -0.04 1.69 1.82 1ssnA9 LYS 97 HD3 0.20 0.02 -0.00 -0.04 1.68 1.86 1ssnA9 LYS 97 HE2 0.03 -0.06 -0.07 -0.04 2.99 2.85 1ssnA9 LYS 97 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.97 1ssnA9 LYS 98 H 0.03 0.01 0.16 -0.55 8.42 8.07 1ssnA9 LYS 98 HA 0.06 0.03 0.22 -0.75 4.32 3.88 1ssnA9 LYS 98 HB2 0.04 0.00 -0.25 -0.04 1.87 1.63 1ssnA9 LYS 98 HB3 0.04 0.18 0.21 -0.04 1.79 2.18 1ssnA9 LYS 98 HG2 0.23 -0.18 0.12 -0.04 1.46 1.59 1ssnA9 LYS 98 HG3 0.13 -0.03 0.01 -0.04 1.46 1.53 1ssnA9 LYS 98 HD2 0.10 0.06 0.04 -0.04 1.69 1.84 1ssnA9 LYS 98 HD3 0.11 -0.02 0.02 -0.04 1.68 1.74 1ssnA9 LYS 98 HE2 0.05 -0.04 -0.05 -0.04 2.99 2.91 1ssnA9 LYS 98 HE3 0.04 0.08 -0.06 -0.04 2.99 3.01 1ssnA9 GLU 99 H 0.08 0.07 0.09 -0.55 8.60 8.30 1ssnA9 GLU 99 HA -0.14 0.09 0.16 -0.75 4.29 3.65 1ssnA9 GLU 99 HB2 -0.50 -0.06 0.05 -0.04 2.09 1.53 1ssnA9 GLU 99 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 1ssnA9 GLU 99 HG2 -0.12 0.00 -0.24 -0.04 2.34 1.94 1ssnA9 GLU 99 HG3 -0.14 -0.05 -0.20 -0.04 2.34 1.91 1ssnA9 GLU 100 H -0.39 0.16 0.13 -0.55 8.60 7.96 1ssnA9 GLU 100 HA -0.17 0.10 0.70 -0.75 4.29 4.17 1ssnA9 GLU 100 HB2 -1.06 -0.03 0.16 -0.04 2.09 1.12 1ssnA9 GLU 100 HB3 -0.28 -0.01 -0.02 -0.04 1.99 1.64 1ssnA9 GLU 100 HG2 -0.14 0.05 -0.04 -0.04 2.34 2.17 1ssnA9 GLU 100 HG3 -0.24 0.16 -0.56 -0.04 2.34 1.67 1ssnA9 THR 101 H -0.08 0.18 0.05 -0.55 8.28 7.89 1ssnA9 THR 101 HA -0.00 0.22 0.64 -0.75 4.39 4.50 1ssnA9 THR 101 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 1ssnA9 THR 101 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.06 1ssnA9 LYS 102 H 0.12 0.68 0.21 -0.55 8.42 8.88 1ssnA9 LYS 102 HA 0.09 0.09 0.81 -0.75 4.32 4.55 1ssnA9 LYS 102 HB2 0.25 0.04 0.27 -0.04 1.87 2.39 1ssnA9 LYS 102 HB3 0.17 -0.03 0.08 -0.04 1.79 1.98 1ssnA9 LYS 102 HG2 0.12 0.03 -0.28 -0.04 1.46 1.30 1ssnA9 LYS 102 HG3 0.25 -0.03 0.00 -0.04 1.46 1.64 1ssnA9 LYS 102 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 1ssnA9 LYS 102 HD3 0.05 0.07 -0.06 -0.04 1.68 1.70 1ssnA9 LYS 102 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 1ssnA9 LYS 102 HE3 -0.00 -0.01 -0.11 -0.04 2.99 2.83 1ssnA9 SER 103 H 0.08 0.21 0.00 -0.55 8.46 8.20 1ssnA9 SER 103 HA 0.02 0.19 0.48 -0.75 4.49 4.43 1ssnA9 SER 103 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 1ssnA9 SER 103 HB3 0.02 -0.02 -0.03 -0.04 3.93 3.87 1ssnA9 PHE 104 H 0.28 0.44 -0.07 -0.55 8.34 8.44 1ssnA9 PHE 104 HA -0.00 0.08 0.54 -0.75 4.62 4.48 1ssnA9 PHE 104 HB2 -0.05 0.03 0.10 -0.04 3.15 3.18 1ssnA9 PHE 104 HB3 -0.02 -0.07 0.06 -0.04 3.06 2.98 1ssnA9 PHE 104 HD2 -0.08 0.14 0.04 -0.04 7.28 7.34 1ssnA9 PHE 104 HE2 -0.40 -0.05 0.01 -0.04 7.38 6.90 1ssnA9 PHE 104 HZ 0.06 -0.05 -0.01 -0.04 7.32 7.28 1ssnA9 PRO 105 HA -0.05 0.14 0.45 -0.51 4.44 4.47 1ssnA9 PRO 105 HB2 0.03 0.08 0.13 -0.04 2.28 2.47 1ssnA9 PRO 105 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1ssnA9 PRO 105 HG2 0.08 0.03 0.01 -0.04 2.03 2.11 1ssnA9 PRO 105 HG3 0.05 -0.00 0.09 -0.04 2.03 2.12 1ssnA9 PRO 105 HD2 0.16 0.04 0.22 -0.04 3.68 4.06 1ssnA9 PRO 105 HD3 0.08 0.17 0.26 -0.04 3.65 4.12 1ssnA9 ILE 106 H 0.00 0.45 0.13 -0.55 8.25 8.29 1ssnA9 ILE 106 HA 0.17 0.14 0.50 -0.75 4.18 4.24 1ssnA9 ILE 106 HB 0.01 0.00 -0.22 -0.04 1.89 1.64 1ssnA9 ILE 106 HG12 -0.01 -0.03 -0.25 -0.04 1.49 1.17 1ssnA9 ILE 106 HG13 0.05 -0.11 -0.17 -0.04 1.21 0.94 1ssnA9 ILE 106 HG23 0.01 -0.02 -0.01 -0.04 0.93 0.87 1ssnA9 ILE 106 HD13 0.05 0.03 -0.29 -0.04 0.88 0.63 1ssnA9 THR 107 H 0.20 0.28 0.16 -0.55 8.28 8.37 1ssnA9 THR 107 HA 0.08 0.15 0.74 -0.75 4.39 4.60 1ssnA9 THR 107 HB 0.10 -0.12 0.10 -0.04 4.32 4.36 1ssnA9 THR 107 HG23 0.13 0.01 -0.30 -0.04 1.22 1.01 1ssnA9 GLU 108 H 0.04 0.26 0.14 -0.55 8.60 8.50 1ssnA9 GLU 108 HA 0.01 -0.11 0.61 -0.75 4.29 4.05 1ssnA9 GLU 108 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1ssnA9 GLU 108 HB3 0.02 0.03 0.15 -0.04 1.99 2.15 1ssnA9 GLU 108 HG2 0.02 0.06 -0.10 -0.04 2.34 2.29 1ssnA9 GLU 108 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1ssnA9 LYS 109 H 0.05 0.01 -0.14 -0.55 8.42 7.77 1ssnA9 LYS 109 HA 0.03 0.08 0.50 -0.75 4.32 4.17 1ssnA9 LYS 109 HB2 0.07 -0.03 0.09 -0.04 1.87 1.96 1ssnA9 LYS 109 HB3 0.04 0.08 0.03 -0.04 1.79 1.90 1ssnA9 LYS 109 HG2 0.03 0.03 0.05 -0.04 1.46 1.52 1ssnA9 LYS 109 HG3 0.03 -0.11 0.08 -0.04 1.46 1.42 1ssnA9 LYS 109 HD2 0.04 0.01 0.04 -0.04 1.69 1.74 1ssnA9 LYS 109 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 1ssnA9 LYS 109 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 1ssnA9 LYS 109 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 1ssnA9 GLY 110 H 0.11 -0.08 -0.24 -0.55 8.43 7.67 1ssnA9 GLY 110 HA2 0.05 0.20 0.21 -0.51 4.01 3.95 1ssnA9 GLY 110 HA3 0.00 0.09 0.46 -0.51 4.01 4.05 1ssnA9 PHE 111 H -0.23 0.10 0.08 -0.55 8.34 7.74 1ssnA9 PHE 111 HA 0.01 0.08 0.46 -0.75 4.62 4.41 1ssnA9 PHE 111 HB2 0.03 0.09 0.01 -0.04 3.15 3.24 1ssnA9 PHE 111 HB3 0.04 0.09 -0.07 -0.04 3.06 3.08 1ssnA9 PHE 111 HD2 0.07 0.02 -0.31 -0.04 7.28 7.02 1ssnA9 PHE 111 HE2 0.15 -0.05 -0.03 -0.04 7.38 7.42 1ssnA9 PHE 111 HZ 0.15 -0.00 -0.06 -0.04 7.32 7.36 1ssnA9 VAL 112 H 0.09 0.15 0.07 -0.55 8.24 8.01 1ssnA9 VAL 112 HA -0.07 0.21 0.55 -0.75 4.13 4.06 1ssnA9 VAL 112 HB 0.03 -0.05 0.06 -0.04 2.12 2.12 1ssnA9 VAL 112 HG13 -0.00 0.02 -0.21 -0.04 0.97 0.74 1ssnA9 VAL 112 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 1ssnA9 VAL 113 H -0.06 0.43 0.09 -0.55 8.24 8.14 1ssnA9 VAL 113 HA 0.22 0.07 0.37 -0.75 4.13 4.04 1ssnA9 VAL 113 HB -0.09 -0.25 0.21 -0.04 2.12 1.95 1ssnA9 VAL 113 HG13 -0.25 0.01 -0.15 -0.04 0.97 0.54 1ssnA9 VAL 113 HG23 -0.12 0.07 0.02 -0.04 0.95 0.88 1ssnA9 PRO 114 HA 0.03 0.10 0.07 -0.51 4.44 4.13 1ssnA9 PRO 114 HB2 0.00 -0.01 0.16 -0.04 2.28 2.39 1ssnA9 PRO 114 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 1ssnA9 PRO 114 HG2 0.03 -0.02 0.17 -0.04 2.03 2.17 1ssnA9 PRO 114 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 1ssnA9 PRO 114 HD2 0.16 0.04 0.13 -0.04 3.68 3.97 1ssnA9 PRO 114 HD3 0.22 0.26 0.26 -0.04 3.65 4.34 1ssnA9 ASP 115 H 0.01 0.24 0.19 -0.55 8.40 8.29 1ssnA9 ASP 115 HA 0.00 0.15 0.60 -0.75 4.63 4.62 1ssnA9 ASP 115 HB2 -0.01 0.16 -0.21 -0.04 2.71 2.61 1ssnA9 ASP 115 HB3 -0.02 -0.06 -0.03 -0.04 2.70 2.55 1ssnA9 LEU 116 H -0.02 0.26 0.00 -0.55 8.37 8.07 1ssnA9 LEU 116 HA -0.12 0.10 0.72 -0.75 4.35 4.30 1ssnA9 LEU 116 HB2 -0.13 0.09 0.12 -0.04 1.64 1.68 1ssnA9 LEU 116 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1ssnA9 LEU 116 HG -0.04 0.05 0.01 -0.04 1.64 1.62 1ssnA9 LEU 116 HD13 -0.05 0.04 0.03 -0.04 0.93 0.91 1ssnA9 LEU 116 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.81 1ssnA9 SER 117 H -0.08 0.20 -0.41 -0.55 8.46 7.63 1ssnA9 SER 117 HA -0.04 0.06 0.28 -0.75 4.49 4.03 1ssnA9 SER 117 HB2 -0.03 0.08 0.05 -0.04 3.95 4.00 1ssnA9 SER 117 HB3 -0.28 -0.12 -0.02 -0.04 3.93 3.46 1ssnA9 GLU 118 H -0.20 -0.18 0.17 -0.55 8.60 7.85 1ssnA9 GLU 118 HA -0.05 0.19 0.55 -0.75 4.29 4.22 1ssnA9 GLU 118 HB2 0.00 0.13 -0.16 -0.04 2.09 2.02 1ssnA9 GLU 118 HB3 0.05 -0.13 -0.00 -0.04 1.99 1.87 1ssnA9 GLU 118 HG2 0.01 -0.00 -0.22 -0.04 2.34 2.09 1ssnA9 GLU 118 HG3 -0.01 0.06 0.04 -0.04 2.34 2.38 1ssnA9 HIS 119 H 0.07 0.04 0.14 -0.55 8.41 8.11 1ssnA9 HIS 119 HA -0.03 0.15 0.42 -0.75 4.63 4.42 1ssnA9 HIS 119 HB2 -0.02 -0.02 0.01 -0.04 3.26 3.19 1ssnA9 HIS 119 HB3 -0.02 0.07 0.09 -0.04 3.20 3.30 1ssnA9 HIS 119 HD2 -0.01 -0.11 -0.14 -0.04 6.97 6.67 1ssnA9 HIS 119 HE1 -0.03 0.07 0.01 -0.04 7.75 7.75 1ssnA9 ILE 120 H -0.99 -0.02 -0.13 -0.55 8.25 6.56 1ssnA9 ILE 120 HA -0.17 -0.02 0.58 -0.75 4.18 3.82 1ssnA9 ILE 120 HB -0.22 -0.03 -0.01 -0.04 1.89 1.59 1ssnA9 ILE 120 HG12 -0.19 0.06 -0.10 -0.04 1.49 1.21 1ssnA9 ILE 120 HG13 -0.23 0.07 -0.26 -0.04 1.21 0.75 1ssnA9 ILE 120 HG23 -0.55 0.02 -0.06 -0.04 0.93 0.30 1ssnA9 ILE 120 HD13 -0.16 -0.03 -0.21 -0.04 0.88 0.44 1ssnA9 LYS 121 H -0.14 0.11 0.05 -0.55 8.42 7.88 1ssnA9 LYS 121 HA -0.12 0.17 0.56 -0.75 4.32 4.17 1ssnA9 LYS 121 HB2 -0.07 0.01 0.03 -0.04 1.87 1.79 1ssnA9 LYS 121 HB3 -0.06 0.03 0.12 -0.04 1.79 1.84 1ssnA9 LYS 121 HG2 -0.07 -0.02 -0.02 -0.04 1.46 1.32 1ssnA9 LYS 121 HG3 -0.10 0.09 -0.62 -0.04 1.46 0.80 1ssnA9 LYS 121 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 1ssnA9 LYS 121 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.57 1ssnA9 LYS 121 HE2 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1ssnA9 LYS 121 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.89 1ssnA9 ASN 122 H -0.24 -0.00 -0.17 -0.55 8.53 7.58 1ssnA9 ASN 122 HA -0.20 0.19 0.07 -0.75 4.76 4.07 1ssnA9 ASN 122 HB2 -0.39 0.13 0.02 -0.04 2.88 2.60 1ssnA9 ASN 122 HB3 -0.16 0.03 0.04 -0.04 2.79 2.66 1ssnA9 ASN 122 HD21 -0.02 0.26 -0.14 -0.04 7.03 7.10 1ssnA9 ASN 122 HD22 -0.10 0.16 -0.61 -0.04 7.74 7.15 1ssnA9 PRO 123 HA -0.35 -0.01 0.41 -0.51 4.44 3.99 1ssnA9 PRO 123 HB2 -0.17 0.04 -0.04 -0.04 2.28 2.07 1ssnA9 PRO 123 HB3 -0.82 0.02 -0.03 -0.04 2.02 1.15 1ssnA9 PRO 123 HG2 -0.07 0.10 -0.04 -0.04 2.03 1.98 1ssnA9 PRO 123 HG3 -0.29 -0.00 -0.04 -0.04 2.03 1.65 1ssnA9 PRO 123 HD2 -0.12 0.20 0.01 -0.04 3.68 3.72 1ssnA9 PRO 123 HD3 -0.20 -0.08 -0.11 -0.04 3.65 3.22 1ssnA9 GLY 124 H -0.32 0.11 -0.01 -0.55 8.43 7.66 1ssnA9 GLY 124 HA2 -0.96 0.16 0.78 -0.51 4.01 3.48 1ssnA9 GLY 124 HA3 -0.31 0.12 0.46 -0.51 4.01 3.77 1ssnA9 PHE 125 H 0.09 0.49 -0.01 -0.55 8.34 8.36 1ssnA9 PHE 125 HA 0.04 -0.03 0.34 -0.75 4.62 4.22 1ssnA9 PHE 125 HB2 0.03 0.11 0.24 -0.04 3.15 3.49 1ssnA9 PHE 125 HB3 0.06 0.02 -0.04 -0.04 3.06 3.06 1ssnA9 PHE 125 HD2 0.04 0.10 -0.07 -0.04 7.28 7.31 1ssnA9 PHE 125 HE2 0.04 0.02 -0.09 -0.04 7.38 7.31 1ssnA9 PHE 125 HZ -0.03 0.00 -0.14 -0.04 7.32 7.11 1ssnA9 ASN 126 H 0.11 0.29 0.07 -0.55 8.53 8.45 1ssnA9 ASN 126 HA 0.10 0.15 0.74 -0.75 4.76 4.99 1ssnA9 ASN 126 HB2 0.05 0.14 0.26 -0.04 2.88 3.28 1ssnA9 ASN 126 HB3 0.03 -0.07 0.09 -0.04 2.79 2.80 1ssnA9 ASN 126 HD21 0.12 0.24 -0.09 -0.04 7.03 7.27 1ssnA9 ASN 126 HD22 0.18 -0.03 -0.04 -0.04 7.74 7.82 1ssnA9 LEU 127 H 0.05 0.63 0.18 -0.55 8.37 8.68 1ssnA9 LEU 127 HA 0.00 0.19 0.81 -0.75 4.35 4.60 1ssnA9 LEU 127 HB2 -0.03 0.06 0.18 -0.04 1.64 1.81 1ssnA9 LEU 127 HB3 -0.04 -0.04 0.18 -0.04 1.64 1.71 1ssnA9 LEU 127 HG 0.03 -0.01 -0.07 -0.04 1.64 1.55 1ssnA9 LEU 127 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 1ssnA9 LEU 127 HD23 0.10 -0.02 -0.35 -0.04 0.89 0.58 1ssnA9 ILE 128 H 0.01 0.19 -0.49 -0.55 8.25 7.42 1ssnA9 ILE 128 HA 0.01 0.30 0.79 -0.75 4.18 4.53 1ssnA9 ILE 128 HB 0.04 -0.01 0.04 -0.04 1.89 1.92 1ssnA9 ILE 128 HG12 0.20 0.00 -0.08 -0.04 1.49 1.57 1ssnA9 ILE 128 HG13 0.23 -0.03 -0.15 -0.04 1.21 1.21 1ssnA9 ILE 128 HG23 0.06 -0.04 -0.16 -0.04 0.93 0.75 1ssnA9 ILE 128 HD13 0.06 -0.00 -0.19 -0.04 0.88 0.70 1ssnA9 THR 129 H -0.02 0.24 0.34 -0.55 8.28 8.29 1ssnA9 THR 129 HA -0.01 0.10 0.70 -0.75 4.39 4.42 1ssnA9 THR 129 HB -0.04 0.02 0.00 -0.04 4.32 4.27 1ssnA9 THR 129 HG23 -0.02 -0.00 0.08 -0.04 1.22 1.24 1ssnA9 LYS 130 H -0.01 0.16 0.16 -0.55 8.42 8.17 1ssnA9 LYS 130 HA -0.01 0.17 0.69 -0.75 4.32 4.41 1ssnA9 LYS 130 HB2 -0.01 0.00 0.12 -0.04 1.87 1.94 1ssnA9 LYS 130 HB3 -0.01 -0.01 0.14 -0.04 1.79 1.87 1ssnA9 LYS 130 HG2 -0.01 0.07 0.05 -0.04 1.46 1.53 1ssnA9 LYS 130 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 1ssnA9 LYS 130 HD2 -0.00 -0.03 -0.47 -0.04 1.69 1.14 1ssnA9 LYS 130 HD3 -0.00 0.01 -0.28 -0.04 1.68 1.37 1ssnA9 LYS 130 HE2 -0.00 0.02 -0.09 -0.04 2.99 2.87 1ssnA9 LYS 130 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1ssnA9 VAL 131 H -0.00 0.51 0.29 -0.55 8.24 8.48 1ssnA9 VAL 131 HA 0.00 0.09 0.85 -0.75 4.13 4.31 1ssnA9 VAL 131 HB 0.03 0.02 -0.10 -0.04 2.12 2.04 1ssnA9 VAL 131 HG13 -0.01 0.02 -0.27 -0.04 0.97 0.67 1ssnA9 VAL 131 HG23 0.04 0.01 -0.22 -0.04 0.95 0.74 1ssnA9 VAL 132 H 0.01 0.38 0.18 -0.55 8.24 8.25 1ssnA9 VAL 132 HA 0.01 0.19 0.62 -0.75 4.13 4.20 1ssnA9 VAL 132 HB -0.00 -0.08 0.24 -0.04 2.12 2.24 1ssnA9 VAL 132 HG13 0.00 0.02 0.04 -0.04 0.97 0.99 1ssnA9 VAL 132 HG23 0.00 -0.00 -0.00 -0.04 0.95 0.91 1ssnA9 ILE 133 H 0.03 0.53 0.42 -0.55 8.25 8.68 1ssnA9 ILE 133 HA 0.02 0.07 0.97 -0.75 4.18 4.49 1ssnA9 ILE 133 HB 0.08 0.07 -0.01 -0.04 1.89 1.99 1ssnA9 ILE 133 HG12 0.25 -0.01 -0.26 -0.04 1.49 1.43 1ssnA9 ILE 133 HG13 0.10 0.10 -0.49 -0.04 1.21 0.88 1ssnA9 ILE 133 HG23 0.17 -0.02 -0.29 -0.04 0.93 0.75 1ssnA9 ILE 133 HD13 0.20 -0.01 -0.12 -0.04 0.88 0.91 1ssnA9 GLU 134 H -0.05 0.60 0.25 -0.55 8.60 8.85 1ssnA9 GLU 134 HA -0.00 0.06 0.77 -0.75 4.29 4.36 1ssnA9 GLU 134 HB2 -0.03 -0.03 0.02 -0.04 2.09 2.00 1ssnA9 GLU 134 HB3 -0.07 0.03 0.06 -0.04 1.99 1.98 1ssnA9 GLU 134 HG2 -0.02 0.08 -0.26 -0.04 2.34 2.10 1ssnA9 GLU 134 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1ssnA9 LYS 135 H 0.02 0.17 0.09 -0.55 8.42 8.15 1ssnA9 LYS 135 HA 0.07 0.03 0.53 -0.75 4.32 4.20 1ssnA9 LYS 135 HB2 0.05 0.00 0.01 -0.04 1.87 1.89 1ssnA9 LYS 135 HB3 0.06 0.02 0.06 -0.04 1.79 1.89 1ssnA9 LYS 135 HG2 0.03 0.03 0.14 -0.04 1.46 1.62 1ssnA9 LYS 135 HG3 0.02 0.00 0.06 -0.04 1.46 1.51 1ssnA9 LYS 135 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1ssnA9 LYS 135 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 1ssnA9 LYS 135 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1ssnA9 LYS 135 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99 1ssnA9 LYS 136 H 0.06 0.17 0.11 -0.55 8.42 8.20 1ssnA9 LYS 136 HA 0.02 0.21 0.57 -0.75 4.32 4.36 1ssnA9 LYS 136 HB2 0.05 -0.18 0.12 -0.04 1.87 1.82 1ssnA9 LYS 136 HB3 0.03 0.05 0.06 -0.04 1.79 1.89 1ssnA9 LYS 136 HG2 -0.00 0.02 -0.12 -0.04 1.46 1.32 1ssnA9 LYS 136 HG3 -0.01 0.11 -0.51 -0.04 1.46 1.00 1ssnA9 LYS 136 HD2 -0.05 0.02 -0.17 -0.04 1.69 1.45 1ssnA9 LYS 136 HD3 -0.03 -0.07 -0.25 -0.04 1.68 1.29 1ssnA9 LYS 136 HE2 0.02 -0.08 0.01 -0.04 2.99 2.90 1ssnA9 LYS 136 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88