============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 2 0.840 -19.152 -2.768 3.179 -99.200 -91.000 PHE 27 1.000 -4.039 9.948 -3.034 -99.200 -91.000 HIS 28 0.900 -8.039 7.674 -0.704 -99.200 -91.000 HIS 34 0.900 0.553 10.158 5.615 -99.200 -91.000 TRP 46 1.040 2.509 4.259 -3.863 -99.200 -91.000 TRP6 46 1.020 2.480 5.813 -5.639 -99.200 -91.000 PHE 47 1.000 8.173 -0.236 -7.680 -99.200 -91.000 PHE 48 1.000 0.205 -7.351 -6.217 -99.200 -91.000 PHE 59 1.000 -14.283 -0.153 -7.682 -99.200 -91.000 TYR 68 0.840 -4.110 -10.711 -5.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ttnA15 GLY 21 H 0.18 0.16 0.04 -0.55 8.43 8.27 1ttnA15 GLY 21 HA2 0.12 -0.04 0.10 -0.51 4.01 3.67 1ttnA15 GLY 21 HA3 0.27 -0.08 0.17 -0.51 4.01 3.86 1ttnA15 TYR 22 H 0.16 0.11 0.04 -0.55 8.29 8.05 1ttnA15 TYR 22 HA -0.02 0.20 0.85 -0.75 4.56 4.84 1ttnA15 TYR 22 HB2 -0.00 0.03 0.03 -0.04 3.06 3.08 1ttnA15 TYR 22 HB3 -0.00 -0.06 0.16 -0.04 2.98 3.04 1ttnA15 TYR 22 HD2 -0.01 0.00 -0.12 -0.04 7.15 6.98 1ttnA15 TYR 22 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 1ttnA15 GLU 23 H 0.21 0.09 0.09 -0.55 8.60 8.44 1ttnA15 GLU 23 HA 0.01 0.25 0.95 -0.75 4.29 4.74 1ttnA15 GLU 23 HB2 0.25 0.01 0.01 -0.04 2.09 2.33 1ttnA15 GLU 23 HB3 0.12 -0.02 0.20 -0.04 1.99 2.24 1ttnA15 GLU 23 HG2 0.04 0.00 -0.19 -0.04 2.34 2.15 1ttnA15 GLU 23 HG3 0.05 0.04 -0.03 -0.04 2.34 2.36 1ttnA15 CYS 24 H -0.02 0.54 0.18 -0.55 8.50 8.66 1ttnA15 CYS 24 HA -0.01 0.18 0.90 -0.75 4.58 4.90 1ttnA15 CYS 24 HB2 -0.02 0.02 -0.25 -0.04 2.97 2.67 1ttnA15 CYS 24 HB3 -0.02 -0.04 -0.13 -0.04 2.97 2.74 1ttnA15 GLN 25 H -0.01 0.36 0.13 -0.55 8.47 8.40 1ttnA15 GLN 25 HA 0.00 0.15 1.00 -0.75 4.36 4.75 1ttnA15 GLN 25 HB2 0.01 -0.05 -0.12 -0.04 2.15 1.94 1ttnA15 GLN 25 HB3 0.02 0.28 0.12 -0.04 2.02 2.39 1ttnA15 GLN 25 HG2 0.02 -0.04 -0.37 -0.04 2.40 1.97 1ttnA15 GLN 25 HG3 0.01 -0.01 -0.24 -0.04 2.39 2.11 1ttnA15 GLN 25 HE21 0.02 -0.06 0.00 -0.04 6.97 6.89 1ttnA15 GLN 25 HE22 0.02 0.32 0.12 -0.04 7.69 8.10 1ttnA15 LEU 26 H 0.01 0.44 0.17 -0.55 8.37 8.44 1ttnA15 LEU 26 HA 0.04 0.26 0.85 -0.75 4.35 4.75 1ttnA15 LEU 26 HB2 -0.01 -0.10 -0.08 -0.04 1.64 1.40 1ttnA15 LEU 26 HB3 0.01 -0.02 0.05 -0.04 1.64 1.65 1ttnA15 LEU 26 HG -0.01 -0.14 -0.11 -0.04 1.64 1.33 1ttnA15 LEU 26 HD13 0.07 0.04 -0.40 -0.04 0.93 0.59 1ttnA15 LEU 26 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 1ttnA15 ARG 27 H 0.09 0.54 0.26 -0.55 8.46 8.80 1ttnA15 ARG 27 HA 0.05 0.03 0.67 -0.75 4.34 4.34 1ttnA15 ARG 27 HB2 0.09 -0.01 0.04 -0.04 1.90 1.98 1ttnA15 ARG 27 HB3 0.06 -0.03 -0.12 -0.04 1.80 1.67 1ttnA15 ARG 27 HG2 0.05 -0.09 -0.12 -0.04 1.67 1.46 1ttnA15 ARG 27 HG3 0.08 0.15 -0.03 -0.04 1.67 1.83 1ttnA15 ARG 27 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.20 1ttnA15 ARG 27 HD3 0.07 0.03 -0.08 -0.04 3.22 3.20 1ttnA15 LEU 28 H 0.06 0.32 -0.12 -0.55 8.37 8.08 1ttnA15 LEU 28 HA 0.10 0.32 0.94 -0.75 4.35 4.96 1ttnA15 LEU 28 HB2 0.06 0.18 0.27 -0.04 1.64 2.10 1ttnA15 LEU 28 HB3 0.08 -0.03 -0.00 -0.04 1.64 1.65 1ttnA15 LEU 28 HG 0.06 0.00 -0.02 -0.04 1.64 1.64 1ttnA15 LEU 28 HD13 0.11 -0.02 -0.11 -0.04 0.93 0.87 1ttnA15 LEU 28 HD23 0.05 0.02 -0.10 -0.04 0.89 0.81 1ttnA15 ARG 29 H 0.10 0.63 0.11 -0.55 8.46 8.75 1ttnA15 ARG 29 HA 0.05 0.16 0.53 -0.75 4.34 4.33 1ttnA15 ARG 29 HB2 0.06 0.03 -0.18 -0.04 1.90 1.76 1ttnA15 ARG 29 HB3 0.07 -0.06 0.12 -0.04 1.80 1.88 1ttnA15 ARG 29 HG2 0.02 0.05 -0.13 -0.04 1.67 1.57 1ttnA15 ARG 29 HG3 0.03 -0.08 -0.29 -0.04 1.67 1.28 1ttnA15 ARG 29 HD2 0.02 0.08 -0.21 -0.04 3.22 3.07 1ttnA15 ARG 29 HD3 0.03 -0.06 -0.26 -0.04 3.22 2.89 1ttnA15 LEU 30 H 0.04 0.84 0.18 -0.55 8.37 8.89 1ttnA15 LEU 30 HA 0.04 0.24 0.80 -0.75 4.35 4.67 1ttnA15 LEU 30 HB2 0.02 0.07 -0.01 -0.04 1.64 1.68 1ttnA15 LEU 30 HB3 0.03 -0.00 0.06 -0.04 1.64 1.70 1ttnA15 LEU 30 HG 0.04 0.48 0.17 -0.04 1.64 2.28 1ttnA15 LEU 30 HD13 0.03 0.01 -0.01 -0.04 0.93 0.93 1ttnA15 LEU 30 HD23 0.07 -0.06 -0.21 -0.04 0.89 0.64 1ttnA15 SER 31 H 0.01 0.19 0.12 -0.55 8.46 8.23 1ttnA15 SER 31 HA -0.01 0.13 0.37 -0.75 4.49 4.23 1ttnA15 SER 31 HB2 0.01 0.06 -0.26 -0.04 3.95 3.71 1ttnA15 SER 31 HB3 -0.00 0.05 0.12 -0.04 3.93 4.05 1ttnA15 THR 32 H 0.00 -0.05 -1.41 -0.55 8.28 6.28 1ttnA15 THR 32 HA -0.01 0.02 0.17 -0.75 4.39 3.82 1ttnA15 THR 32 HB -0.01 0.21 0.33 -0.04 4.32 4.81 1ttnA15 THR 32 HG23 -0.02 -0.02 0.09 -0.04 1.22 1.23 1ttnA15 GLY 33 H 0.01 0.82 -0.04 -0.55 8.43 8.67 1ttnA15 GLY 33 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 1ttnA15 GLY 33 HA3 0.00 0.09 0.37 -0.51 4.01 3.96 1ttnA15 LYS 34 H 0.02 0.23 0.14 -0.55 8.42 8.25 1ttnA15 LYS 34 HA 0.02 0.26 0.91 -0.75 4.32 4.75 1ttnA15 LYS 34 HB2 0.01 0.08 -0.21 -0.04 1.87 1.72 1ttnA15 LYS 34 HB3 0.02 -0.32 0.05 -0.04 1.79 1.50 1ttnA15 LYS 34 HG2 0.02 0.02 -0.06 -0.04 1.46 1.40 1ttnA15 LYS 34 HG3 0.03 -0.05 0.02 -0.04 1.46 1.41 1ttnA15 LYS 34 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 1ttnA15 LYS 34 HD3 0.01 0.06 -0.06 -0.04 1.68 1.65 1ttnA15 LYS 34 HE2 0.02 -0.08 -0.38 -0.04 2.99 2.51 1ttnA15 LYS 34 HE3 0.02 0.06 -0.53 -0.04 2.99 2.49 1ttnA15 ASP 35 H 0.02 0.25 -0.07 -0.55 8.40 8.06 1ttnA15 ASP 35 HA 0.04 0.55 0.75 -0.75 4.63 5.22 1ttnA15 ASP 35 HB2 0.03 -0.03 -0.10 -0.04 2.71 2.58 1ttnA15 ASP 35 HB3 0.03 -0.04 -0.07 -0.04 2.70 2.58 1ttnA15 LEU 36 H 0.04 0.60 0.32 -0.55 8.37 8.77 1ttnA15 LEU 36 HA 0.02 0.10 0.72 -0.75 4.35 4.44 1ttnA15 LEU 36 HB2 0.02 0.05 -0.23 -0.04 1.64 1.44 1ttnA15 LEU 36 HB3 0.02 -0.04 0.07 -0.04 1.64 1.66 1ttnA15 LEU 36 HG 0.01 -0.02 -0.21 -0.04 1.64 1.38 1ttnA15 LEU 36 HD13 0.01 -0.01 0.05 -0.04 0.93 0.95 1ttnA15 LEU 36 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1ttnA15 LYS 37 H 0.03 0.19 0.08 -0.55 8.42 8.16 1ttnA15 LYS 37 HA 0.04 0.13 0.99 -0.75 4.32 4.72 1ttnA15 LYS 37 HB2 0.03 0.06 -0.51 -0.04 1.87 1.42 1ttnA15 LYS 37 HB3 0.04 -0.06 -0.04 -0.04 1.79 1.69 1ttnA15 LYS 37 HG2 0.02 -0.01 -0.23 -0.04 1.46 1.19 1ttnA15 LYS 37 HG3 0.03 0.03 -0.15 -0.04 1.46 1.33 1ttnA15 LYS 37 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1ttnA15 LYS 37 HD3 0.03 -0.03 0.04 -0.04 1.68 1.67 1ttnA15 LYS 37 HE2 0.02 -0.10 0.17 -0.04 2.99 3.04 1ttnA15 LYS 37 HE3 0.01 0.00 0.05 -0.04 2.99 3.02 1ttnA15 LEU 38 H 0.02 0.44 0.34 -0.55 8.37 8.62 1ttnA15 LEU 38 HA 0.00 0.18 0.85 -0.75 4.35 4.63 1ttnA15 LEU 38 HB2 -0.00 0.06 -0.01 -0.04 1.64 1.64 1ttnA15 LEU 38 HB3 0.01 -0.06 0.08 -0.04 1.64 1.63 1ttnA15 LEU 38 HG -0.01 0.00 -0.60 -0.04 1.64 1.00 1ttnA15 LEU 38 HD13 -0.02 -0.03 0.04 -0.04 0.93 0.88 1ttnA15 LEU 38 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.71 1ttnA15 VAL 39 H -0.01 0.18 0.13 -0.55 8.24 7.99 1ttnA15 VAL 39 HA -0.01 0.16 0.81 -0.75 4.13 4.33 1ttnA15 VAL 39 HB -0.02 0.05 0.05 -0.04 2.12 2.15 1ttnA15 VAL 39 HG13 -0.00 0.01 0.00 -0.04 0.97 0.94 1ttnA15 VAL 39 HG23 -0.02 -0.01 0.13 -0.04 0.95 1.00 1ttnA15 VAL 40 H -0.02 0.73 0.42 -0.55 8.24 8.82 1ttnA15 VAL 40 HA -0.05 0.22 0.88 -0.75 4.13 4.43 1ttnA15 VAL 40 HB -0.04 -0.32 -0.01 -0.04 2.12 1.71 1ttnA15 VAL 40 HG13 -0.01 0.06 -0.32 -0.04 0.97 0.66 1ttnA15 VAL 40 HG23 -0.02 -0.00 -0.21 -0.04 0.95 0.67 1ttnA15 ARG 41 H -0.09 0.06 0.03 -0.55 8.46 7.90 1ttnA15 ARG 41 HA -0.06 0.08 0.59 -0.75 4.34 4.19 1ttnA15 ARG 41 HB2 -0.16 0.21 -0.11 -0.04 1.90 1.80 1ttnA15 ARG 41 HB3 -0.16 -0.06 0.12 -0.04 1.80 1.66 1ttnA15 ARG 41 HG2 -0.14 0.16 0.04 -0.04 1.67 1.69 1ttnA15 ARG 41 HG3 -0.32 0.07 0.15 -0.04 1.67 1.53 1ttnA15 ARG 41 HD2 -0.18 -0.06 0.09 -0.04 3.22 3.03 1ttnA15 ARG 41 HD3 -0.17 -0.21 -0.30 -0.04 3.22 2.50 1ttnA15 SER 42 H 0.00 0.17 -0.08 -0.55 8.46 8.00 1ttnA15 SER 42 HA 0.11 -0.16 0.33 -0.75 4.49 4.02 1ttnA15 SER 42 HB2 -0.69 0.04 0.03 -0.04 3.95 3.30 1ttnA15 SER 42 HB3 0.13 0.01 0.10 -0.04 3.93 4.13 1ttnA15 THR 43 H -0.19 0.82 0.83 -0.55 8.28 9.19 1ttnA15 THR 43 HA -0.17 0.08 0.55 -0.75 4.39 4.10 1ttnA15 THR 43 HB -0.23 -0.00 0.17 -0.04 4.32 4.21 1ttnA15 THR 43 HG23 -0.19 0.00 0.08 -0.04 1.22 1.07 1ttnA15 ASP 44 H -0.15 0.05 -0.66 -0.55 8.40 7.09 1ttnA15 ASP 44 HA -0.47 0.21 0.59 -0.75 4.63 4.21 1ttnA15 ASP 44 HB2 -0.08 -0.34 0.04 -0.04 2.71 2.29 1ttnA15 ASP 44 HB3 -0.01 0.03 -0.08 -0.04 2.70 2.60 1ttnA15 THR 45 H -0.01 -0.02 -0.13 -0.55 8.28 7.58 1ttnA15 THR 45 HA -0.01 -0.13 0.35 -0.75 4.39 3.85 1ttnA15 THR 45 HB -0.02 -0.34 -0.16 -0.04 4.32 3.76 1ttnA15 THR 45 HG23 0.03 0.00 -0.17 -0.04 1.22 1.04 1ttnA15 VAL 46 H -0.09 -0.02 0.12 -0.55 8.24 7.71 1ttnA15 VAL 46 HA -0.11 0.06 0.25 -0.75 4.13 3.57 1ttnA15 VAL 46 HB -0.31 0.26 0.22 -0.04 2.12 2.25 1ttnA15 VAL 46 HG13 -1.07 0.02 -0.27 -0.04 0.97 -0.39 1ttnA15 VAL 46 HG23 -0.07 -0.03 0.01 -0.04 0.95 0.83 1ttnA15 PHE 47 H -0.04 -0.05 -0.66 -0.55 8.34 7.03 1ttnA15 PHE 47 HA -0.29 0.11 0.53 -0.75 4.62 4.22 1ttnA15 PHE 47 HB2 -0.24 -0.09 0.17 -0.04 3.15 2.94 1ttnA15 PHE 47 HB3 -0.10 0.13 0.27 -0.04 3.06 3.31 1ttnA15 PHE 47 HD2 -0.46 0.01 0.05 -0.04 7.28 6.84 1ttnA15 PHE 47 HE2 -0.21 0.02 0.01 -0.04 7.38 7.16 1ttnA15 PHE 47 HZ -0.08 0.02 0.00 -0.04 7.32 7.21 1ttnA15 HIS 48 H 0.33 0.57 0.23 -0.55 8.41 8.99 1ttnA15 HIS 48 HA -0.18 0.07 0.50 -0.75 4.63 4.26 1ttnA15 HIS 48 HB2 0.01 -0.22 0.13 -0.04 3.26 3.15 1ttnA15 HIS 48 HB3 -0.02 -0.02 0.03 -0.04 3.20 3.15 1ttnA15 HIS 48 HD2 0.04 -0.03 0.05 -0.04 6.97 6.99 1ttnA15 HIS 48 HE1 0.07 -0.06 0.17 -0.04 7.75 7.89 1ttnA15 MET 49 H 0.05 0.76 -0.49 -0.55 8.47 8.24 1ttnA15 MET 49 HA -0.00 0.03 0.20 -0.75 4.52 3.99 1ttnA15 MET 49 HB2 -0.01 -0.19 -0.61 -0.04 2.15 1.29 1ttnA15 MET 49 HB3 -0.04 0.14 -0.11 -0.04 2.03 1.98 1ttnA15 MET 49 HG2 0.02 -0.06 -0.16 -0.04 2.63 2.39 1ttnA15 MET 49 HG3 0.03 0.08 -0.21 -0.04 2.56 2.42 1ttnA15 MET 49 HE3 -0.01 -0.05 -0.15 -0.04 2.10 1.85 1ttnA15 LYS 50 H -0.08 0.50 -0.55 -0.55 8.42 7.74 1ttnA15 LYS 50 HA 0.12 -0.07 0.45 -0.75 4.32 4.07 1ttnA15 LYS 50 HB2 0.35 -0.04 0.17 -0.04 1.87 2.32 1ttnA15 LYS 50 HB3 -0.05 0.22 0.34 -0.04 1.79 2.26 1ttnA15 LYS 50 HG2 0.16 -0.02 -0.19 -0.04 1.46 1.37 1ttnA15 LYS 50 HG3 0.44 -0.04 0.04 -0.04 1.46 1.87 1ttnA15 LYS 50 HD2 0.92 -0.05 0.02 -0.04 1.69 2.55 1ttnA15 LYS 50 HD3 0.10 -0.01 -0.00 -0.04 1.68 1.73 1ttnA15 LYS 50 HE2 0.15 0.04 -0.01 -0.04 2.99 3.14 1ttnA15 LYS 50 HE3 0.22 0.02 0.02 -0.04 2.99 3.21 1ttnA15 ARG 51 H -0.20 0.46 -0.13 -0.55 8.46 8.03 1ttnA15 ARG 51 HA -0.06 0.02 0.39 -0.75 4.34 3.94 1ttnA15 ARG 51 HB2 -0.30 -0.07 0.22 -0.04 1.90 1.71 1ttnA15 ARG 51 HB3 -0.10 0.17 0.19 -0.04 1.80 2.01 1ttnA15 ARG 51 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 1ttnA15 ARG 51 HG3 -0.08 -0.03 -0.01 -0.04 1.67 1.51 1ttnA15 ARG 51 HD2 0.13 -0.01 0.04 -0.04 3.22 3.34 1ttnA15 ARG 51 HD3 0.15 0.02 0.10 -0.04 3.22 3.45 1ttnA15 ARG 52 H -0.13 0.48 -0.54 -0.55 8.46 7.72 1ttnA15 ARG 52 HA -0.27 0.03 0.74 -0.75 4.34 4.08 1ttnA15 ARG 52 HB2 -0.06 0.23 0.11 -0.04 1.90 2.15 1ttnA15 ARG 52 HB3 -0.07 -0.08 0.07 -0.04 1.80 1.68 1ttnA15 ARG 52 HG2 -0.06 0.11 -0.05 -0.04 1.67 1.62 1ttnA15 ARG 52 HG3 -0.04 -0.02 -0.02 -0.04 1.67 1.55 1ttnA15 ARG 52 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.11 1ttnA15 ARG 52 HD3 -0.13 0.02 -0.12 -0.04 3.22 2.95 1ttnA15 LEU 53 H -0.05 0.32 0.03 -0.55 8.37 8.13 1ttnA15 LEU 53 HA 0.02 -0.03 0.40 -0.75 4.35 3.99 1ttnA15 LEU 53 HB2 0.10 0.14 0.29 -0.04 1.64 2.13 1ttnA15 LEU 53 HB3 0.09 0.02 0.02 -0.04 1.64 1.74 1ttnA15 LEU 53 HG 0.10 -0.04 0.01 -0.04 1.64 1.67 1ttnA15 LEU 53 HD13 0.06 -0.06 -0.25 -0.04 0.93 0.64 1ttnA15 LEU 53 HD23 0.28 -0.02 -0.08 -0.04 0.89 1.03 1ttnA15 HIS 54 H -0.13 0.42 -0.59 -0.55 8.41 7.56 1ttnA15 HIS 54 HA 0.01 -0.11 0.18 -0.75 4.63 3.96 1ttnA15 HIS 54 HB2 -0.00 -0.13 -0.27 -0.04 3.26 2.81 1ttnA15 HIS 54 HB3 0.00 0.20 -0.05 -0.04 3.20 3.31 1ttnA15 HIS 54 HD2 -0.06 -0.06 0.03 -0.04 6.97 6.84 1ttnA15 HIS 54 HE1 -0.02 -0.09 -0.01 -0.04 7.75 7.59 1ttnA15 ALA 55 H -0.70 0.17 -0.09 -0.55 8.40 7.24 1ttnA15 ALA 55 HA 0.07 0.10 0.53 -0.75 4.34 4.28 1ttnA15 ALA 55 HB3 -0.23 -0.02 0.15 -0.04 1.41 1.27 1ttnA15 ALA 56 H -0.11 0.12 0.25 -0.55 8.40 8.11 1ttnA15 ALA 56 HA -0.02 0.05 0.39 -0.75 4.34 4.00 1ttnA15 ALA 56 HB3 -0.03 -0.03 0.01 -0.04 1.41 1.31 1ttnA15 GLU 57 H -0.02 0.32 -0.20 -0.55 8.60 8.16 1ttnA15 GLU 57 HA 0.01 0.12 0.64 -0.75 4.29 4.31 1ttnA15 GLU 57 HB2 0.03 0.24 0.20 -0.04 2.09 2.51 1ttnA15 GLU 57 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 1ttnA15 GLU 57 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1ttnA15 GLU 57 HG3 0.03 -0.06 0.03 -0.04 2.34 2.29 1ttnA15 GLY 58 H 0.03 0.18 -0.25 -0.55 8.43 7.85 1ttnA15 GLY 58 HA2 0.06 0.29 0.28 -0.51 4.01 4.12 1ttnA15 GLY 58 HA3 0.03 0.17 0.90 -0.51 4.01 4.60 1ttnA15 VAL 59 H 0.05 0.63 0.30 -0.55 8.24 8.67 1ttnA15 VAL 59 HA 0.03 0.07 0.66 -0.75 4.13 4.14 1ttnA15 VAL 59 HB 0.05 -0.01 -0.01 -0.04 2.12 2.11 1ttnA15 VAL 59 HG13 0.01 -0.00 -0.47 -0.04 0.97 0.46 1ttnA15 VAL 59 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.84 1ttnA15 GLU 60 H 0.04 0.31 0.13 -0.55 8.60 8.53 1ttnA15 GLU 60 HA 0.08 0.14 0.77 -0.75 4.29 4.53 1ttnA15 GLU 60 HB2 -0.14 -0.04 0.02 -0.04 2.09 1.90 1ttnA15 GLU 60 HB3 0.00 0.06 -0.05 -0.04 1.99 1.96 1ttnA15 GLU 60 HG2 -0.00 0.09 0.09 -0.04 2.34 2.48 1ttnA15 GLU 60 HG3 -0.03 -0.03 -0.10 -0.04 2.34 2.14 1ttnA15 PRO 61 HA -0.02 0.15 0.37 -0.51 4.44 4.43 1ttnA15 PRO 61 HB2 -0.02 -0.10 0.14 -0.04 2.28 2.25 1ttnA15 PRO 61 HB3 -0.01 0.08 0.16 -0.04 2.02 2.20 1ttnA15 PRO 61 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 1ttnA15 PRO 61 HG3 -0.01 0.10 0.09 -0.04 2.03 2.16 1ttnA15 PRO 61 HD2 0.00 0.06 0.08 -0.04 3.68 3.78 1ttnA15 PRO 61 HD3 0.00 0.12 0.27 -0.04 3.65 4.00 1ttnA15 GLY 62 H -0.02 0.16 0.10 -0.55 8.43 8.12 1ttnA15 GLY 62 HA2 -0.06 0.19 0.48 -0.51 4.01 4.12 1ttnA15 GLY 62 HA3 -0.04 0.04 0.35 -0.51 4.01 3.85 1ttnA15 SER 63 H -0.03 0.06 -0.98 -0.55 8.46 6.96 1ttnA15 SER 63 HA -0.05 0.10 0.58 -0.75 4.49 4.37 1ttnA15 SER 63 HB2 -0.01 0.07 -0.05 -0.04 3.95 3.92 1ttnA15 SER 63 HB3 -0.02 -0.09 0.22 -0.04 3.93 4.00 1ttnA15 GLN 64 H -0.11 0.13 -0.84 -0.55 8.47 7.10 1ttnA15 GLN 64 HA -0.07 0.13 0.76 -0.75 4.36 4.43 1ttnA15 GLN 64 HB2 -0.10 0.00 0.12 -0.04 2.15 2.13 1ttnA15 GLN 64 HB3 0.06 -0.08 0.05 -0.04 2.02 2.01 1ttnA15 GLN 64 HG2 0.06 0.05 -0.20 -0.04 2.40 2.27 1ttnA15 GLN 64 HG3 0.00 -0.11 -0.44 -0.04 2.39 1.80 1ttnA15 GLN 64 HE21 0.07 -0.11 0.07 -0.04 6.97 6.95 1ttnA15 GLN 64 HE22 0.02 0.29 -0.06 -0.04 7.69 7.90 1ttnA15 ARG 65 H -0.13 0.50 -0.13 -0.55 8.46 8.15 1ttnA15 ARG 65 HA -0.54 0.16 0.82 -0.75 4.34 4.02 1ttnA15 ARG 65 HB2 0.00 -0.11 0.22 -0.04 1.90 1.97 1ttnA15 ARG 65 HB3 0.26 0.05 0.01 -0.04 1.80 2.07 1ttnA15 ARG 65 HG2 -0.13 0.03 -0.06 -0.04 1.67 1.46 1ttnA15 ARG 65 HG3 -0.10 0.12 -0.04 -0.04 1.67 1.61 1ttnA15 ARG 65 HD2 -0.07 -0.07 -0.04 -0.04 3.22 3.01 1ttnA15 ARG 65 HD3 0.02 -0.00 -0.03 -0.04 3.22 3.17 1ttnA15 TRP 66 H -0.99 0.25 0.12 -0.55 7.97 6.81 1ttnA15 TRP 66 HA 0.14 0.05 0.39 -0.75 4.62 4.45 1ttnA15 TRP 66 HB2 -0.03 -0.02 0.06 -0.04 3.23 3.20 1ttnA15 TRP 66 HB3 0.05 -0.07 -0.02 -0.04 3.23 3.15 1ttnA15 TRP 66 HD1 0.05 -0.04 -0.12 -0.04 7.22 7.07 1ttnA15 TRP 66 HE1 0.02 0.02 0.01 -0.04 10.20 10.21 1ttnA15 TRP 66 HE3 -0.05 0.18 0.10 -0.04 7.59 7.78 1ttnA15 TRP 66 HZ2 0.07 0.01 0.01 -0.04 7.44 7.49 1ttnA15 TRP 66 HZ3 0.01 -0.02 0.03 -0.04 7.13 7.11 1ttnA15 TRP 66 HH2 0.07 -0.02 0.01 -0.04 7.19 7.20 1ttnA15 PHE 67 H 0.38 0.34 0.18 -0.55 8.34 8.69 1ttnA15 PHE 67 HA 0.18 0.20 0.80 -0.75 4.62 5.05 1ttnA15 PHE 67 HB2 0.08 0.26 -0.00 -0.04 3.15 3.44 1ttnA15 PHE 67 HB3 0.07 -0.18 -0.16 -0.04 3.06 2.76 1ttnA15 PHE 67 HD2 0.03 -0.00 -0.74 -0.04 7.28 6.54 1ttnA15 PHE 67 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.18 1ttnA15 PHE 67 HZ 0.00 -0.02 -0.06 -0.04 7.32 7.21 1ttnA15 PHE 68 H 0.25 0.89 0.33 -0.55 8.34 9.25 1ttnA15 PHE 68 HA 0.11 0.12 1.12 -0.75 4.62 5.21 1ttnA15 PHE 68 HB2 0.09 -0.06 -0.05 -0.04 3.15 3.09 1ttnA15 PHE 68 HB3 0.07 0.04 0.11 -0.04 3.06 3.24 1ttnA15 PHE 68 HD2 0.06 0.07 -0.13 -0.04 7.28 7.24 1ttnA15 PHE 68 HE2 0.02 -0.09 -0.04 -0.04 7.38 7.23 1ttnA15 PHE 68 HZ -0.43 0.02 -0.03 -0.04 7.32 6.85 1ttnA15 SER 69 H -0.40 0.25 0.20 -0.55 8.46 7.96 1ttnA15 SER 69 HA -0.32 0.07 0.37 -0.75 4.49 3.85 1ttnA15 SER 69 HB2 -0.16 0.23 0.10 -0.04 3.95 4.08 1ttnA15 SER 69 HB3 -0.20 0.03 0.19 -0.04 3.93 3.90 1ttnA15 GLY 70 H 0.06 -0.06 -0.71 -0.55 8.43 7.17 1ttnA15 GLY 70 HA2 0.11 0.01 0.18 -0.51 4.01 3.79 1ttnA15 GLY 70 HA3 0.04 0.23 0.82 -0.51 4.01 4.60 1ttnA15 ARG 71 H 0.16 0.19 -0.12 -0.55 8.46 8.13 1ttnA15 ARG 71 HA 0.15 0.26 0.91 -0.75 4.34 4.91 1ttnA15 ARG 71 HB2 0.09 0.01 0.01 -0.04 1.90 1.97 1ttnA15 ARG 71 HB3 0.04 0.06 0.01 -0.04 1.80 1.87 1ttnA15 ARG 71 HG2 0.06 -0.02 -0.42 -0.04 1.67 1.25 1ttnA15 ARG 71 HG3 0.06 -0.03 -0.08 -0.04 1.67 1.57 1ttnA15 ARG 71 HD2 0.10 0.31 -0.01 -0.04 3.22 3.57 1ttnA15 ARG 71 HD3 0.05 -0.03 -0.08 -0.04 3.22 3.12 1ttnA15 PRO 72 HA -1.07 0.38 0.66 -0.51 4.44 3.91 1ttnA15 PRO 72 HB2 -0.17 0.04 0.03 -0.04 2.28 2.15 1ttnA15 PRO 72 HB3 -0.76 0.04 0.13 -0.04 2.02 1.39 1ttnA15 PRO 72 HG2 -0.07 -0.01 0.14 -0.04 2.03 2.05 1ttnA15 PRO 72 HG3 -0.07 0.04 0.10 -0.04 2.03 2.06 1ttnA15 PRO 72 HD2 -0.02 0.08 0.23 -0.04 3.68 3.93 1ttnA15 PRO 72 HD3 0.00 0.17 0.18 -0.04 3.65 3.97 1ttnA15 LEU 73 H 0.02 0.28 -0.04 -0.55 8.37 8.08 1ttnA15 LEU 73 HA 0.03 0.11 0.54 -0.75 4.35 4.28 1ttnA15 LEU 73 HB2 0.17 -0.02 -0.04 -0.04 1.64 1.70 1ttnA15 LEU 73 HB3 -0.03 -0.07 0.07 -0.04 1.64 1.57 1ttnA15 LEU 73 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1ttnA15 LEU 73 HD23 0.10 0.02 -0.08 -0.04 0.89 0.89 1ttnA15 LEU 73 HG 0.20 -0.00 -0.10 -0.04 1.64 1.70 1ttnA15 THR 74 H -0.06 0.03 0.13 -0.55 8.28 7.83 1ttnA15 THR 74 HA -0.15 0.34 0.82 -0.75 4.39 4.66 1ttnA15 THR 74 HB -0.07 -0.03 0.14 -0.04 4.32 4.32 1ttnA15 THR 74 HG23 -0.00 0.06 -0.08 -0.04 1.22 1.16 1ttnA15 ASP 75 H -0.18 0.29 0.09 -0.55 8.40 8.06 1ttnA15 ASP 75 HA -0.24 -0.03 0.56 -0.75 4.63 4.16 1ttnA15 ASP 75 HB2 -0.18 0.05 0.24 -0.04 2.71 2.77 1ttnA15 ASP 75 HB3 -0.20 0.09 0.09 -0.04 2.70 2.64 1ttnA15 LYS 76 H -0.11 0.09 -0.69 -0.55 8.42 7.16 1ttnA15 LYS 76 HA -0.01 0.20 0.62 -0.75 4.32 4.37 1ttnA15 LYS 76 HB2 -0.04 -0.01 -0.07 -0.04 1.87 1.72 1ttnA15 LYS 76 HB3 0.01 0.05 0.13 -0.04 1.79 1.93 1ttnA15 LYS 76 HG2 -0.06 0.18 -0.50 -0.04 1.46 1.04 1ttnA15 LYS 76 HG3 -0.04 0.03 -0.11 -0.04 1.46 1.30 1ttnA15 LYS 76 HD2 -0.02 0.05 -0.00 -0.04 1.69 1.67 1ttnA15 LYS 76 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.67 1ttnA15 LYS 76 HE2 0.06 -0.19 0.06 -0.04 2.99 2.88 1ttnA15 LYS 76 HE3 0.00 0.19 0.16 -0.04 2.99 3.30 1ttnA15 MET 77 H -0.08 0.11 -0.00 -0.55 8.47 7.95 1ttnA15 MET 77 HA -0.06 0.28 0.54 -0.75 4.52 4.52 1ttnA15 MET 77 HB2 -0.10 -0.13 0.15 -0.04 2.15 2.03 1ttnA15 MET 77 HB3 -0.11 0.11 0.03 -0.04 2.03 2.02 1ttnA15 MET 77 HG2 -0.10 0.04 0.08 -0.04 2.63 2.60 1ttnA15 MET 77 HG3 -0.06 0.08 0.09 -0.04 2.56 2.62 1ttnA15 MET 77 HE3 -0.04 -0.03 -0.35 -0.04 2.10 1.63 1ttnA15 LYS 78 H -0.03 -0.05 0.02 -0.55 8.42 7.80 1ttnA15 LYS 78 HA -0.06 0.13 0.27 -0.75 4.32 3.91 1ttnA15 LYS 78 HB2 0.00 -0.02 0.15 -0.04 1.87 1.95 1ttnA15 LYS 78 HB3 0.01 0.06 -0.07 -0.04 1.79 1.74 1ttnA15 LYS 78 HG2 -0.02 -0.08 -0.06 -0.04 1.46 1.26 1ttnA15 LYS 78 HG3 -0.03 0.16 -0.09 -0.04 1.46 1.45 1ttnA15 LYS 78 HD2 -0.05 -0.28 0.11 -0.04 1.69 1.42 1ttnA15 LYS 78 HD3 -0.03 0.10 -0.13 -0.04 1.68 1.57 1ttnA15 LYS 78 HE2 -0.04 0.12 -0.11 -0.04 2.99 2.92 1ttnA15 LYS 78 HE3 -0.09 0.01 -0.16 -0.04 2.99 2.71 1ttnA15 PHE 79 H 0.13 0.17 -0.06 -0.55 8.34 8.02 1ttnA15 PHE 79 HA -0.06 0.02 0.38 -0.75 4.62 4.21 1ttnA15 PHE 79 HB2 -0.05 -0.07 0.19 -0.04 3.15 3.17 1ttnA15 PHE 79 HB3 -0.05 0.09 -0.03 -0.04 3.06 3.03 1ttnA15 PHE 79 HD2 -0.04 -0.05 0.01 -0.04 7.28 7.16 1ttnA15 PHE 79 HE2 -0.02 0.01 -0.00 -0.04 7.38 7.32 1ttnA15 PHE 79 HZ -0.02 0.03 -0.01 -0.04 7.32 7.28 1ttnA15 GLU 80 H -0.03 -0.07 -1.08 -0.55 8.60 6.87 1ttnA15 GLU 80 HA -0.24 0.16 0.63 -0.75 4.29 4.08 1ttnA15 GLU 80 HB2 -0.06 -0.02 0.22 -0.04 2.09 2.19 1ttnA15 GLU 80 HB3 -0.08 -0.03 0.04 -0.04 1.99 1.88 1ttnA15 GLU 80 HG2 -0.09 -0.01 0.01 -0.04 2.34 2.21 1ttnA15 GLU 80 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1ttnA15 GLU 81 H -0.11 0.31 -0.07 -0.55 8.60 8.19 1ttnA15 GLU 81 HA -0.11 0.20 0.76 -0.75 4.29 4.39 1ttnA15 GLU 81 HB2 -0.15 0.07 0.09 -0.04 2.09 2.07 1ttnA15 GLU 81 HB3 -0.18 -0.16 0.19 -0.04 1.99 1.80 1ttnA15 GLU 81 HG2 -0.22 -0.01 -0.10 -0.04 2.34 1.96 1ttnA15 GLU 81 HG3 -0.37 -0.24 -0.15 -0.04 2.34 1.54 1ttnA15 LEU 82 H -0.13 0.32 0.17 -0.55 8.37 8.19 1ttnA15 LEU 82 HA -0.08 -0.05 0.31 -0.75 4.35 3.77 1ttnA15 LEU 82 HB2 -0.12 0.32 0.10 -0.04 1.64 1.90 1ttnA15 LEU 82 HB3 -0.08 -0.07 0.12 -0.04 1.64 1.57 1ttnA15 LEU 82 HG -0.17 -0.03 -0.09 -0.04 1.64 1.31 1ttnA15 LEU 82 HD13 -0.05 0.04 0.03 -0.04 0.93 0.91 1ttnA15 LEU 82 HD23 -0.27 0.02 -0.74 -0.04 0.89 -0.14 1ttnA15 LYS 83 H -0.29 0.03 -0.97 -0.55 8.42 6.62 1ttnA15 LYS 83 HA -0.22 0.23 0.79 -0.75 4.32 4.37 1ttnA15 LYS 83 HB2 -0.70 -0.04 0.05 -0.04 1.87 1.13 1ttnA15 LYS 83 HB3 -0.26 0.00 0.16 -0.04 1.79 1.65 1ttnA15 LYS 83 HG2 -0.17 0.33 -0.08 -0.04 1.46 1.50 1ttnA15 LYS 83 HG3 -0.08 -0.01 0.02 -0.04 1.46 1.35 1ttnA15 LYS 83 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.59 1ttnA15 LYS 83 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.54 1ttnA15 LYS 83 HE2 -0.12 0.09 -0.67 -0.04 2.99 2.25 1ttnA15 LYS 83 HE3 -0.09 0.06 -0.16 -0.04 2.99 2.76 1ttnA15 ILE 84 H -0.26 0.07 -0.55 -0.55 8.25 6.96 1ttnA15 ILE 84 HA -0.23 0.11 0.89 -0.75 4.18 4.20 1ttnA15 ILE 84 HB -0.01 0.14 0.05 -0.04 1.89 2.03 1ttnA15 ILE 84 HG12 -0.14 -0.07 -0.06 -0.04 1.49 1.18 1ttnA15 ILE 84 HG13 -0.06 0.01 -0.07 -0.04 1.21 1.06 1ttnA15 ILE 84 HG23 -0.29 0.01 -0.19 -0.04 0.93 0.42 1ttnA15 ILE 84 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 1ttnA15 PRO 85 HA -0.01 0.07 0.50 -0.51 4.44 4.50 1ttnA15 PRO 85 HB2 0.02 0.06 -0.00 -0.04 2.28 2.31 1ttnA15 PRO 85 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1ttnA15 PRO 85 HG2 0.05 -0.13 0.10 -0.04 2.03 2.00 1ttnA15 PRO 85 HG3 0.00 0.11 0.04 -0.04 2.03 2.14 1ttnA15 PRO 85 HD2 -0.04 0.20 0.04 -0.04 3.68 3.84 1ttnA15 PRO 85 HD3 -0.13 0.07 -0.49 -0.04 3.65 3.06 1ttnA15 LYS 86 H 0.08 -0.12 -0.07 -0.55 8.42 7.75 1ttnA15 LYS 86 HA 0.06 0.17 0.29 -0.75 4.32 4.09 1ttnA15 LYS 86 HB2 0.05 -0.00 -0.01 -0.04 1.87 1.86 1ttnA15 LYS 86 HB3 0.04 0.27 0.12 -0.04 1.79 2.18 1ttnA15 LYS 86 HG2 0.04 0.05 -0.16 -0.04 1.46 1.35 1ttnA15 LYS 86 HG3 0.06 -0.22 -0.19 -0.04 1.46 1.06 1ttnA15 LYS 86 HD2 0.06 -0.03 -0.07 -0.04 1.69 1.60 1ttnA15 LYS 86 HD3 0.06 0.08 -0.50 -0.04 1.68 1.28 1ttnA15 LYS 86 HE2 0.03 0.00 -0.07 -0.04 2.99 2.91 1ttnA15 LYS 86 HE3 0.04 0.00 -0.09 -0.04 2.99 2.90 1ttnA15 ASP 87 H 0.13 0.04 0.13 -0.55 8.40 8.15 1ttnA15 ASP 87 HA 0.09 0.12 0.40 -0.75 4.63 4.49 1ttnA15 ASP 87 HB2 0.12 0.02 0.13 -0.04 2.71 2.93 1ttnA15 ASP 87 HB3 0.28 -0.00 0.14 -0.04 2.70 3.08 1ttnA15 TYR 88 H 0.41 -0.09 -0.10 -0.55 8.29 7.95 1ttnA15 TYR 88 HA 0.24 0.09 0.53 -0.75 4.56 4.67 1ttnA15 TYR 88 HB2 0.01 -0.13 0.14 -0.04 3.06 3.04 1ttnA15 TYR 88 HB3 -0.04 -0.03 -0.08 -0.04 2.98 2.79 1ttnA15 TYR 88 HD2 -0.08 -0.16 0.00 -0.04 7.15 6.87 1ttnA15 TYR 88 HE2 0.08 -0.02 0.01 -0.04 6.85 6.88 1ttnA15 VAL 89 H 0.38 0.18 0.19 -0.55 8.24 8.44 1ttnA15 VAL 89 HA 0.17 0.17 1.02 -0.75 4.13 4.74 1ttnA15 VAL 89 HB 0.11 0.09 -0.20 -0.04 2.12 2.08 1ttnA15 VAL 89 HG13 0.08 -0.01 0.07 -0.04 0.97 1.06 1ttnA15 VAL 89 HG23 0.10 -0.07 -0.44 -0.04 0.95 0.50 1ttnA15 VAL 90 H 0.17 0.41 0.20 -0.55 8.24 8.48 1ttnA15 VAL 90 HA 0.47 0.07 0.88 -0.75 4.13 4.80 1ttnA15 VAL 90 HB 0.15 -0.01 0.06 -0.04 2.12 2.28 1ttnA15 VAL 90 HG13 0.26 -0.00 -0.25 -0.04 0.97 0.93 1ttnA15 VAL 90 HG23 0.01 -0.03 -0.11 -0.04 0.95 0.79 1ttnA15 GLN 91 H 0.24 0.41 0.53 -0.55 8.47 9.10 1ttnA15 GLN 91 HA 0.12 -0.01 0.87 -0.75 4.36 4.58 1ttnA15 GLN 91 HB2 0.07 -0.06 0.13 -0.04 2.15 2.25 1ttnA15 GLN 91 HB3 0.12 -0.05 0.19 -0.04 2.02 2.24 1ttnA15 GLN 91 HG2 0.05 0.33 0.18 -0.04 2.40 2.92 1ttnA15 GLN 91 HG3 0.02 -0.07 0.00 -0.04 2.39 2.30 1ttnA15 GLN 91 HE21 -0.04 -0.03 -0.06 -0.04 6.97 6.80 1ttnA15 GLN 91 HE22 -0.12 -0.05 -0.14 -0.04 7.69 7.34 1ttnA15 VAL 92 H 0.10 0.45 0.21 -0.55 8.24 8.45 1ttnA15 VAL 92 HA 0.20 0.43 0.96 -0.75 4.13 4.96 1ttnA15 VAL 92 HB 0.08 -0.03 -0.06 -0.04 2.12 2.07 1ttnA15 VAL 92 HG13 0.20 -0.02 -0.26 -0.04 0.97 0.85 1ttnA15 VAL 92 HG23 0.06 -0.02 -0.21 -0.04 0.95 0.74 1ttnA15 ILE 93 H 0.02 0.21 0.20 -0.55 8.25 8.13 1ttnA15 ILE 93 HA -0.04 0.10 0.96 -0.75 4.18 4.45 1ttnA15 ILE 93 HB -0.08 -0.04 0.07 -0.04 1.89 1.80 1ttnA15 ILE 93 HG12 -0.20 0.07 -0.36 -0.04 1.49 0.96 1ttnA15 ILE 93 HG13 -0.02 0.23 -0.11 -0.04 1.21 1.26 1ttnA15 ILE 93 HG23 -0.11 -0.00 -0.09 -0.04 0.93 0.69 1ttnA15 ILE 93 HD13 -0.67 -0.01 -0.11 -0.04 0.88 0.05 1ttnA15 VAL 94 H -0.03 0.17 0.06 -0.55 8.24 7.90 1ttnA15 VAL 94 HA -0.03 0.09 0.87 -0.75 4.13 4.30 1ttnA15 VAL 94 HB -0.01 0.41 0.10 -0.04 2.12 2.58 1ttnA15 VAL 94 HG13 0.00 0.00 0.04 -0.04 0.97 0.97 1ttnA15 VAL 94 HG23 -0.00 -0.01 -0.12 -0.04 0.95 0.77 1ttnA15 SER 95 H -0.03 0.20 0.02 -0.55 8.46 8.11 1ttnA15 SER 95 HA -0.02 0.21 0.70 -0.75 4.49 4.62 1ttnA15 SER 95 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 1ttnA15 SER 95 HB3 -0.02 0.05 0.18 -0.04 3.93 4.09 1ttnA15 GLN 96 H -0.01 0.10 -0.69 -0.55 8.47 7.32 1ttnA15 GLN 96 HA -0.01 0.23 0.87 -0.75 4.36 4.70 1ttnA15 GLN 96 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.19 1ttnA15 GLN 96 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.99 1ttnA15 GLN 96 HG2 -0.02 -0.08 -0.42 -0.04 2.40 1.85 1ttnA15 GLN 96 HG3 -0.01 -0.03 -0.05 -0.04 2.39 2.25 1ttnA15 GLN 96 HE21 -0.01 0.55 -0.04 -0.04 6.97 7.42 1ttnA15 GLN 96 HE22 -0.01 0.01 0.03 -0.04 7.69 7.69 1ttnA15 PRO 97 HA -0.00 0.11 0.40 -0.51 4.44 4.45 1ttnA15 PRO 97 HB2 -0.00 0.07 -0.05 -0.04 2.28 2.26 1ttnA15 PRO 97 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 1ttnA15 PRO 97 HG2 -0.00 -0.00 0.03 -0.04 2.03 2.01 1ttnA15 PRO 97 HG3 -0.01 0.08 0.01 -0.04 2.03 2.07 1ttnA15 PRO 97 HD2 -0.01 0.14 0.08 -0.04 3.68 3.85 1ttnA15 PRO 97 HD3 -0.01 0.15 -0.20 -0.04 3.65 3.55 1ttnA15 VAL 98 H -0.00 0.06 -0.11 -0.55 8.24 7.64 1ttnA15 VAL 98 HA 0.00 0.20 0.60 -0.75 4.13 4.18 1ttnA15 VAL 98 HB -0.00 -0.00 0.20 -0.04 2.12 2.28 1ttnA15 VAL 98 HG13 0.00 -0.01 -0.22 -0.04 0.97 0.70 1ttnA15 VAL 98 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86 1ttnA15 GLN 99 H -0.00 -0.03 -0.19 -0.55 8.47 7.70 1ttnA15 GLN 99 HA -0.01 -0.03 0.34 -0.75 4.36 3.92 1ttnA15 GLN 99 HB2 -0.00 0.27 -0.06 -0.04 2.15 2.32 1ttnA15 GLN 99 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.98 1ttnA15 GLN 99 HG2 -0.01 -0.05 -0.01 -0.04 2.40 2.30 1ttnA15 GLN 99 HG3 -0.00 0.01 -0.28 -0.04 2.39 2.08 1ttnA15 GLN 99 HE21 -0.00 0.04 -0.12 -0.04 6.97 6.85 1ttnA15 GLN 99 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1ttnA15 ASN 100 H -0.01 0.09 0.05 -0.55 8.53 8.12 1ttnA15 ASN 100 HA -0.01 0.02 0.20 -0.75 4.76 4.23 1ttnA15 ASN 100 HB2 -0.00 0.32 -0.04 -0.04 2.88 3.11 1ttnA15 ASN 100 HB3 -0.00 -0.01 0.07 -0.04 2.79 2.80 1ttnA15 ASN 100 HD21 -0.00 0.00 0.02 -0.04 7.03 7.00 1ttnA15 ASN 100 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.68