============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 5 1.040 -31.085 2.025 54.581 -99.200 -91.000 TRP6 5 1.020 -29.743 3.259 53.077 -99.200 -91.000 HIS 12 0.900 -34.243 6.426 55.712 -99.200 -91.000 PHE 14 1.000 -30.105 2.065 58.936 -99.200 -91.000 TRP 53 1.040 -12.925 -26.900 69.335 -99.200 -91.000 TRP6 53 1.020 -15.019 -25.808 69.419 -99.200 -91.000 HIS 54 0.900 -14.870 -34.594 66.497 -99.200 -91.000 PHE 63 1.000 -20.652 -6.881 65.834 -99.200 -91.000 PHE 67 1.000 -25.932 0.428 56.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h53T1 ALA 44 HA -0.12 -0.01 0.22 -0.75 4.34 3.68 2h53T1 ALA 44 HB3 -0.27 -0.01 -0.09 -0.04 1.41 0.99 2h53T1 ARG 45 H -0.03 0.10 0.15 -0.55 8.46 8.12 2h53T1 ARG 45 HA 0.04 0.10 0.61 -0.75 4.34 4.33 2h53T1 ARG 45 HB2 0.00 -0.08 0.17 -0.04 1.90 1.95 2h53T1 ARG 45 HB3 0.03 0.01 0.03 -0.04 1.80 1.83 2h53T1 ARG 45 HG2 0.02 0.06 0.01 -0.04 1.67 1.72 2h53T1 ARG 45 HG3 -0.00 0.01 0.09 -0.04 1.67 1.72 2h53T1 ARG 45 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 2h53T1 ARG 45 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2h53T1 MET 46 H 0.11 0.20 0.26 -0.55 8.47 8.49 2h53T1 MET 46 HA 0.08 0.31 1.17 -0.75 4.52 5.33 2h53T1 MET 46 HB2 0.32 -0.06 0.06 -0.04 2.15 2.43 2h53T1 MET 46 HB3 0.18 0.02 0.02 -0.04 2.03 2.21 2h53T1 MET 46 HG2 0.06 0.02 -0.09 -0.04 2.63 2.58 2h53T1 MET 46 HG3 0.09 0.10 -0.50 -0.04 2.56 2.21 2h53T1 MET 46 HE3 -0.05 0.00 -0.20 -0.04 2.10 1.81 2h53T1 ASP 47 H 0.08 0.36 0.35 -0.55 8.40 8.64 2h53T1 ASP 47 HA 0.13 0.17 0.88 -0.75 4.63 5.05 2h53T1 ASP 47 HB2 0.04 -0.05 0.08 -0.04 2.71 2.74 2h53T1 ASP 47 HB3 0.03 0.00 -0.01 -0.04 2.70 2.69 2h53T1 TRP 48 H 0.15 0.21 0.10 -0.55 7.97 7.89 2h53T1 TRP 48 HA -0.44 0.27 0.96 -0.75 4.62 4.66 2h53T1 TRP 48 HB2 -0.08 0.03 -0.11 -0.04 3.23 3.03 2h53T1 TRP 48 HB3 0.03 -0.03 0.14 -0.04 3.23 3.33 2h53T1 TRP 48 HD1 -0.86 0.18 -0.12 -0.04 7.22 6.37 2h53T1 TRP 48 HE1 -0.42 -0.05 -0.11 -0.04 10.20 9.58 2h53T1 TRP 48 HE3 0.28 0.00 0.00 -0.04 7.59 7.83 2h53T1 TRP 48 HZ2 0.14 -0.02 -0.05 -0.04 7.44 7.47 2h53T1 TRP 48 HZ3 0.15 -0.01 0.01 -0.04 7.13 7.24 2h53T1 TRP 48 HH2 0.13 0.01 -0.01 -0.04 7.19 7.28 2h53T1 LYS 49 H -0.08 0.72 0.29 -0.55 8.42 8.80 2h53T1 LYS 49 HA -0.28 0.17 0.95 -0.75 4.32 4.41 2h53T1 LYS 49 HB2 -0.08 0.01 0.04 -0.04 1.87 1.80 2h53T1 LYS 49 HB3 -0.11 0.01 0.04 -0.04 1.79 1.70 2h53T1 LYS 49 HG2 -0.10 0.06 -0.07 -0.04 1.46 1.31 2h53T1 LYS 49 HG3 -0.05 -0.07 -0.19 -0.04 1.46 1.11 2h53T1 LYS 49 HD2 -0.04 -0.00 -0.07 -0.04 1.69 1.54 2h53T1 LYS 49 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.57 2h53T1 LYS 49 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 2h53T1 LYS 49 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 2h53T1 GLU 50 H -0.23 0.22 0.19 -0.55 8.60 8.23 2h53T1 GLU 50 HA -0.13 0.17 1.17 -0.75 4.29 4.75 2h53T1 GLU 50 HB2 -0.56 -0.01 -0.08 -0.04 2.09 1.40 2h53T1 GLU 50 HB3 -0.26 -0.03 0.09 -0.04 1.99 1.75 2h53T1 GLU 50 HG2 -0.02 0.20 -0.23 -0.04 2.34 2.25 2h53T1 GLU 50 HG3 -0.16 -0.04 -0.08 -0.04 2.34 2.02 2h53T1 THR 51 H 0.02 0.88 0.35 -0.55 8.28 8.98 2h53T1 THR 51 HA -0.02 0.20 0.86 -0.75 4.39 4.67 2h53T1 THR 51 HB 0.00 0.01 0.16 -0.04 4.32 4.45 2h53T1 THR 51 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.10 2h53T1 PRO 52 HA 0.02 0.11 0.42 -0.51 4.44 4.47 2h53T1 PRO 52 HB2 0.01 0.01 0.05 -0.04 2.28 2.30 2h53T1 PRO 52 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2h53T1 PRO 52 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 2h53T1 PRO 52 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2h53T1 PRO 52 HD2 0.00 0.07 0.22 -0.04 3.68 3.92 2h53T1 PRO 52 HD3 -0.01 0.16 0.24 -0.04 3.65 4.00 2h53T1 GLU 53 H 0.02 -0.00 -0.30 -0.55 8.60 7.78 2h53T1 GLU 53 HA 0.03 0.21 0.72 -0.75 4.29 4.50 2h53T1 GLU 53 HB2 0.02 -0.03 0.00 -0.04 2.09 2.05 2h53T1 GLU 53 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 2h53T1 GLU 53 HG2 0.01 0.02 -0.02 -0.04 2.34 2.32 2h53T1 GLU 53 HG3 0.01 0.05 -0.09 -0.04 2.34 2.27 2h53T1 ALA 54 H 0.06 0.07 -0.07 -0.55 8.40 7.91 2h53T1 ALA 54 HA 0.10 0.11 0.49 -0.75 4.34 4.29 2h53T1 ALA 54 HB3 0.06 0.04 -0.39 -0.04 1.41 1.08 2h53T1 HIS 55 H 0.19 0.60 0.24 -0.55 8.41 8.89 2h53T1 HIS 55 HA 0.02 0.13 0.95 -0.75 4.63 4.97 2h53T1 HIS 55 HB2 0.17 -0.02 0.19 -0.04 3.26 3.57 2h53T1 HIS 55 HB3 0.07 0.05 0.01 -0.04 3.20 3.28 2h53T1 HIS 55 HD2 0.54 0.01 -0.03 -0.04 6.97 7.45 2h53T1 HIS 55 HE1 0.09 0.01 -0.06 -0.04 7.75 7.75 2h53T1 VAL 56 H -0.08 0.80 0.36 -0.55 8.24 8.78 2h53T1 VAL 56 HA 0.03 0.32 1.15 -0.75 4.13 4.87 2h53T1 VAL 56 HB -0.04 -0.08 0.03 -0.04 2.12 1.99 2h53T1 VAL 56 HG13 0.02 0.00 -0.21 -0.04 0.97 0.74 2h53T1 VAL 56 HG23 0.02 0.00 -0.24 -0.04 0.95 0.69 2h53T1 PHE 57 H 0.22 0.67 0.40 -0.55 8.34 9.07 2h53T1 PHE 57 HA -0.06 0.35 1.13 -0.75 4.62 5.29 2h53T1 PHE 57 HB2 -0.17 -0.09 0.10 -0.04 3.15 2.95 2h53T1 PHE 57 HB3 -0.35 0.07 0.03 -0.04 3.06 2.78 2h53T1 PHE 57 HD2 -0.77 0.11 -0.06 -0.04 7.28 6.52 2h53T1 PHE 57 HE2 -0.88 -0.00 -0.11 -0.04 7.38 6.34 2h53T1 PHE 57 HZ -0.45 -0.02 -0.14 -0.04 7.32 6.67 2h53T1 LYS 58 H 0.06 0.50 0.38 -0.55 8.42 8.81 2h53T1 LYS 58 HA 0.04 0.44 1.11 -0.75 4.32 5.16 2h53T1 LYS 58 HB2 0.03 -0.14 0.11 -0.04 1.87 1.83 2h53T1 LYS 58 HB3 0.02 0.02 0.00 -0.04 1.79 1.80 2h53T1 LYS 58 HG2 0.02 -0.05 -0.38 -0.04 1.46 1.00 2h53T1 LYS 58 HG3 0.01 -0.03 -0.11 -0.04 1.46 1.29 2h53T1 LYS 58 HD2 0.01 -0.00 -0.09 -0.04 1.69 1.56 2h53T1 LYS 58 HD3 0.02 0.13 -0.02 -0.04 1.68 1.77 2h53T1 LYS 58 HE2 0.01 -0.03 -0.16 -0.04 2.99 2.77 2h53T1 LYS 58 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.82 2h53T1 ALA 59 H 0.01 0.45 0.29 -0.55 8.40 8.61 2h53T1 ALA 59 HA 0.01 0.43 0.97 -0.75 4.34 4.99 2h53T1 ALA 59 HB3 -0.03 -0.01 -0.18 -0.04 1.41 1.15 2h53T1 ASP 60 H -0.03 0.59 0.24 -0.55 8.40 8.65 2h53T1 ASP 60 HA -0.03 0.12 0.74 -0.75 4.63 4.70 2h53T1 ASP 60 HB2 -0.03 -0.09 0.27 -0.04 2.71 2.82 2h53T1 ASP 60 HB3 -0.03 0.01 0.09 -0.04 2.70 2.73 2h53T1 LEU 61 H -0.05 0.94 0.29 -0.55 8.37 9.00 2h53T1 LEU 61 HA -0.16 0.18 0.69 -0.75 4.35 4.30 2h53T1 LEU 61 HB2 -0.06 -0.08 -0.09 -0.04 1.64 1.37 2h53T1 LEU 61 HB3 -0.09 -0.04 -0.02 -0.04 1.64 1.45 2h53T1 LEU 61 HG -0.18 -0.02 -0.72 -0.04 1.64 0.68 2h53T1 LEU 61 HD13 -0.05 -0.02 -0.23 -0.04 0.93 0.59 2h53T1 LEU 61 HD23 -0.80 0.06 -0.15 -0.04 0.89 -0.05 2h53T1 PRO 62 HA -0.00 -0.10 0.50 -0.51 4.44 4.33 2h53T1 PRO 62 HB2 0.01 0.02 -0.00 -0.04 2.28 2.26 2h53T1 PRO 62 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 2h53T1 PRO 62 HG2 -0.01 0.06 0.02 -0.04 2.03 2.06 2h53T1 PRO 62 HG3 -0.01 0.03 0.03 -0.04 2.03 2.03 2h53T1 PRO 62 HD2 -0.06 0.21 -0.19 -0.04 3.68 3.60 2h53T1 PRO 62 HD3 -0.03 0.08 0.01 -0.04 3.65 3.67 2h53T1 GLY 63 H 0.02 0.04 0.17 -0.55 8.43 8.11 2h53T1 GLY 63 HA2 0.03 -0.05 0.31 -0.51 4.01 3.79 2h53T1 GLY 63 HA3 0.03 0.10 0.37 -0.51 4.01 4.00 2h53T1 VAL 64 H 0.03 0.25 -0.17 -0.55 8.24 7.79 2h53T1 VAL 64 HA 0.06 0.16 1.01 -0.75 4.13 4.60 2h53T1 VAL 64 HB 0.05 0.04 -0.02 -0.04 2.12 2.14 2h53T1 VAL 64 HG13 0.16 0.03 -0.23 -0.04 0.97 0.89 2h53T1 VAL 64 HG23 0.09 0.05 -0.32 -0.04 0.95 0.73 2h53T1 LYS 65 H 0.04 0.18 0.14 -0.55 8.42 8.23 2h53T1 LYS 65 HA 0.03 0.13 0.63 -0.75 4.32 4.35 2h53T1 LYS 65 HB2 0.03 -0.01 0.11 -0.04 1.87 1.95 2h53T1 LYS 65 HB3 0.02 -0.01 0.11 -0.04 1.79 1.87 2h53T1 LYS 65 HG2 0.02 0.02 -0.05 -0.04 1.46 1.41 2h53T1 LYS 65 HG3 0.03 0.07 0.02 -0.04 1.46 1.53 2h53T1 LYS 65 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 2h53T1 LYS 65 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 2h53T1 LYS 65 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 2h53T1 LYS 65 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2h53T1 LYS 66 H 0.02 0.18 0.16 -0.55 8.42 8.23 2h53T1 LYS 66 HA 0.04 0.11 0.32 -0.75 4.32 4.03 2h53T1 LYS 66 HB2 0.02 0.08 0.11 -0.04 1.87 2.04 2h53T1 LYS 66 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 2h53T1 LYS 66 HG2 0.02 -0.06 0.14 -0.04 1.46 1.51 2h53T1 LYS 66 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 2h53T1 LYS 66 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2h53T1 LYS 66 HD3 0.01 0.02 0.07 -0.04 1.68 1.75 2h53T1 LYS 66 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 2h53T1 LYS 66 HE3 0.01 -0.02 0.05 -0.04 2.99 3.00 2h53T1 GLU 67 H 0.02 -0.04 -0.59 -0.55 8.60 7.45 2h53T1 GLU 67 HA 0.01 0.19 0.61 -0.75 4.29 4.35 2h53T1 GLU 67 HB2 0.01 -0.06 0.01 -0.04 2.09 2.02 2h53T1 GLU 67 HB3 0.01 0.04 0.09 -0.04 1.99 2.08 2h53T1 GLU 67 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 2h53T1 GLU 67 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 2h53T1 GLU 68 H 0.03 0.63 -0.13 -0.55 8.60 8.59 2h53T1 GLU 68 HA -0.00 0.16 0.87 -0.75 4.29 4.57 2h53T1 GLU 68 HB2 0.06 0.08 0.13 -0.04 2.09 2.32 2h53T1 GLU 68 HB3 0.03 -0.01 0.28 -0.04 1.99 2.25 2h53T1 GLU 68 HG2 0.01 0.02 0.00 -0.04 2.34 2.34 2h53T1 GLU 68 HG3 0.02 -0.14 -0.06 -0.04 2.34 2.12 2h53T1 VAL 69 H 0.04 0.18 -0.23 -0.55 8.24 7.68 2h53T1 VAL 69 HA 0.09 0.25 1.03 -0.75 4.13 4.75 2h53T1 VAL 69 HB 0.07 -0.03 -0.03 -0.04 2.12 2.10 2h53T1 VAL 69 HG13 0.13 -0.01 -0.23 -0.04 0.97 0.83 2h53T1 VAL 69 HG23 0.21 -0.00 -0.28 -0.04 0.95 0.84 2h53T1 LYS 70 H 0.04 0.80 0.37 -0.55 8.42 9.08 2h53T1 LYS 70 HA 0.01 0.15 0.89 -0.75 4.32 4.61 2h53T1 LYS 70 HB2 -0.03 0.02 -0.15 -0.04 1.87 1.67 2h53T1 LYS 70 HB3 -0.03 -0.03 0.05 -0.04 1.79 1.74 2h53T1 LYS 70 HG2 -0.01 0.02 -0.29 -0.04 1.46 1.14 2h53T1 LYS 70 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.40 2h53T1 LYS 70 HD2 -0.03 -0.03 -0.13 -0.04 1.69 1.46 2h53T1 LYS 70 HD3 -0.02 -0.03 -0.12 -0.04 1.68 1.47 2h53T1 LYS 70 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.87 2h53T1 LYS 70 HE3 -0.04 0.02 -0.10 -0.04 2.99 2.83 2h53T1 VAL 71 H 0.00 0.22 0.11 -0.55 8.24 8.03 2h53T1 VAL 71 HA -0.01 0.29 1.07 -0.75 4.13 4.73 2h53T1 VAL 71 HB -0.00 -0.01 0.09 -0.04 2.12 2.16 2h53T1 VAL 71 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.71 2h53T1 VAL 71 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.68 2h53T1 GLU 72 H -0.03 0.64 0.31 -0.55 8.60 8.97 2h53T1 GLU 72 HA -0.03 0.24 0.90 -0.75 4.29 4.65 2h53T1 GLU 72 HB2 -0.03 -0.01 -0.06 -0.04 2.09 1.95 2h53T1 GLU 72 HB3 -0.02 -0.07 0.06 -0.04 1.99 1.91 2h53T1 GLU 72 HG2 -0.02 0.11 -0.16 -0.04 2.34 2.23 2h53T1 GLU 72 HG3 -0.02 -0.07 -0.52 -0.04 2.34 1.69 2h53T1 VAL 73 H -0.03 0.24 0.09 -0.55 8.24 7.99 2h53T1 VAL 73 HA -0.05 0.28 0.79 -0.75 4.13 4.40 2h53T1 VAL 73 HB -0.03 -0.01 0.11 -0.04 2.12 2.16 2h53T1 VAL 73 HG13 -0.03 -0.03 -0.33 -0.04 0.97 0.54 2h53T1 VAL 73 HG23 -0.04 0.01 -0.21 -0.04 0.95 0.67 2h53T1 GLU 74 H -0.04 0.74 0.21 -0.55 8.60 8.98 2h53T1 GLU 74 HA -0.02 0.16 0.80 -0.75 4.29 4.47 2h53T1 GLU 74 HB2 -0.03 0.07 0.02 -0.04 2.09 2.11 2h53T1 GLU 74 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.96 2h53T1 GLU 74 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.25 2h53T1 GLU 74 HG3 -0.03 -0.02 -0.15 -0.04 2.34 2.10 2h53T1 ASP 75 H -0.02 0.18 0.14 -0.55 8.40 8.16 2h53T1 ASP 75 HA -0.01 0.06 0.33 -0.75 4.63 4.26 2h53T1 ASP 75 HB2 -0.02 0.04 -0.11 -0.04 2.71 2.59 2h53T1 ASP 75 HB3 -0.01 0.05 0.17 -0.04 2.70 2.87 2h53T1 GLY 76 H -0.02 0.08 -0.78 -0.55 8.43 7.16 2h53T1 GLY 76 HA2 -0.01 0.01 0.26 -0.51 4.01 3.76 2h53T1 GLY 76 HA3 -0.01 0.12 0.45 -0.51 4.01 4.06 2h53T1 ASN 77 H -0.02 0.23 -0.50 -0.55 8.53 7.69 2h53T1 ASN 77 HA -0.02 0.14 0.64 -0.75 4.76 4.77 2h53T1 ASN 77 HB2 -0.00 0.03 -0.11 -0.04 2.88 2.76 2h53T1 ASN 77 HB3 -0.00 0.06 -0.31 -0.04 2.79 2.49 2h53T1 ASN 77 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.89 2h53T1 ASN 77 HD22 0.01 0.13 -0.11 -0.04 7.74 7.74 2h53T1 VAL 78 H -0.03 0.53 0.04 -0.55 8.24 8.23 2h53T1 VAL 78 HA -0.04 0.25 1.20 -0.75 4.13 4.78 2h53T1 VAL 78 HB -0.03 -0.11 0.02 -0.04 2.12 1.95 2h53T1 VAL 78 HG13 -0.04 0.02 -0.27 -0.04 0.97 0.63 2h53T1 VAL 78 HG23 -0.02 -0.01 -0.19 -0.04 0.95 0.68 2h53T1 LEU 79 H -0.10 0.50 0.28 -0.55 8.37 8.51 2h53T1 LEU 79 HA -0.11 0.22 0.70 -0.75 4.35 4.41 2h53T1 LEU 79 HB2 -0.29 -0.02 0.05 -0.04 1.64 1.34 2h53T1 LEU 79 HB3 -0.31 -0.05 0.18 -0.04 1.64 1.42 2h53T1 LEU 79 HG -0.29 -0.02 -0.29 -0.04 1.64 1.00 2h53T1 LEU 79 HD13 -0.16 0.04 -0.05 -0.04 0.93 0.72 2h53T1 LEU 79 HD23 -1.06 -0.01 -0.12 -0.04 0.89 -0.33 2h53T1 VAL 80 H -0.06 0.75 0.35 -0.55 8.24 8.73 2h53T1 VAL 80 HA -0.02 0.36 1.16 -0.75 4.13 4.88 2h53T1 VAL 80 HB -0.03 -0.11 0.04 -0.04 2.12 1.98 2h53T1 VAL 80 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.68 2h53T1 VAL 80 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.66 2h53T1 VAL 81 H 0.04 0.82 0.32 -0.55 8.24 8.86 2h53T1 VAL 81 HA 0.05 0.29 1.03 -0.75 4.13 4.74 2h53T1 VAL 81 HB 0.11 -0.03 0.10 -0.04 2.12 2.25 2h53T1 VAL 81 HG13 0.11 -0.00 -0.15 -0.04 0.97 0.89 2h53T1 VAL 81 HG23 -0.04 0.01 -0.18 -0.04 0.95 0.70 2h53T1 SER 82 H 0.07 0.62 0.36 -0.55 8.46 8.96 2h53T1 SER 82 HA 0.02 0.25 0.76 -0.75 4.49 4.77 2h53T1 SER 82 HB2 -0.17 0.06 0.22 -0.04 3.95 4.02 2h53T1 SER 82 HB3 -0.03 -0.06 -0.09 -0.04 3.93 3.70 2h53T1 GLY 83 H -1.00 0.50 0.41 -0.55 8.43 7.80 2h53T1 GLY 83 HA2 -0.31 0.03 0.42 -0.51 4.01 3.64 2h53T1 GLY 83 HA3 -0.41 0.19 0.68 -0.51 4.01 3.96 2h53T1 GLU 84 H -0.14 0.43 0.28 -0.55 8.60 8.63 2h53T1 GLU 84 HA -0.16 0.29 0.99 -0.75 4.29 4.66 2h53T1 GLU 84 HB2 -0.12 -0.01 -0.17 -0.04 2.09 1.74 2h53T1 GLU 84 HB3 -0.04 -0.05 0.00 -0.04 1.99 1.86 2h53T1 GLU 84 HG2 -0.01 -0.05 -0.29 -0.04 2.34 1.94 2h53T1 GLU 84 HG3 -0.06 -0.01 -0.53 -0.04 2.34 1.70 2h53T1 ARG 85 H 0.10 0.90 0.21 -0.55 8.46 9.13 2h53T1 ARG 85 HA 0.11 0.16 0.76 -0.75 4.34 4.62 2h53T1 ARG 85 HB2 0.20 0.04 -0.02 -0.04 1.90 2.08 2h53T1 ARG 85 HB3 0.08 -0.18 0.23 -0.04 1.80 1.90 2h53T1 ARG 85 HG2 0.08 0.05 -0.09 -0.04 1.67 1.67 2h53T1 ARG 85 HG3 0.05 0.01 -0.06 -0.04 1.67 1.63 2h53T1 ARG 85 HD2 0.04 -0.03 0.02 -0.04 3.22 3.21 2h53T1 ARG 85 HD3 0.05 0.05 -0.12 -0.04 3.22 3.15 2h53T1 THR 86 H 0.04 0.23 -0.06 -0.55 8.28 7.95 2h53T1 THR 86 HA 0.01 -0.07 0.33 -0.75 4.39 3.91 2h53T1 THR 86 HB 0.03 0.01 0.06 -0.04 4.32 4.37 2h53T1 THR 86 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 2h53T1 LYS 87 H -0.00 0.07 0.19 -0.55 8.42 8.13 2h53T1 LYS 87 HA -0.01 0.15 0.60 -0.75 4.32 4.30 2h53T1 LYS 87 HB2 -0.04 0.04 0.08 -0.04 1.87 1.91 2h53T1 LYS 87 HB3 -0.03 -0.05 0.15 -0.04 1.79 1.82 2h53T1 LYS 87 HG2 -0.09 0.01 -0.07 -0.04 1.46 1.28 2h53T1 LYS 87 HG3 -0.06 -0.05 -0.33 -0.04 1.46 0.98 2h53T1 LYS 87 HD2 -0.10 -0.02 -0.01 -0.04 1.69 1.52 2h53T1 LYS 87 HD3 -0.10 0.03 -0.06 -0.04 1.68 1.50 2h53T1 LYS 87 HE2 -0.25 -0.01 -0.08 -0.04 2.99 2.61 2h53T1 LYS 87 HE3 -0.33 0.02 -0.15 -0.04 2.99 2.48 2h53T1 GLU 88 H 0.02 0.22 0.08 -0.55 8.60 8.38 2h53T1 GLU 88 HA 0.05 0.09 0.56 -0.75 4.29 4.24 2h53T1 GLU 88 HB2 0.08 0.07 0.11 -0.04 2.09 2.31 2h53T1 GLU 88 HB3 0.17 0.02 0.20 -0.04 1.99 2.33 2h53T1 GLU 88 HG2 0.10 0.00 0.04 -0.04 2.34 2.44 2h53T1 GLU 88 HG3 0.10 -0.05 -0.00 -0.04 2.34 2.35 2h53T1 LYS 89 H 0.03 0.40 -0.15 -0.55 8.42 8.14 2h53T1 LYS 89 HA 0.03 0.02 0.23 -0.75 4.32 3.85 2h53T1 LYS 89 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 2h53T1 LYS 89 HB3 0.03 0.06 -0.03 -0.04 1.79 1.81 2h53T1 LYS 89 HG2 -0.03 -0.02 -0.03 -0.04 1.46 1.35 2h53T1 LYS 89 HG3 -0.00 0.07 0.02 -0.04 1.46 1.51 2h53T1 LYS 89 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 2h53T1 LYS 89 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2h53T1 LYS 89 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.90 2h53T1 LYS 89 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2h53T1 GLU 90 H 0.07 -0.02 -0.21 -0.55 8.60 7.89 2h53T1 GLU 90 HA 0.07 -0.04 0.27 -0.75 4.29 3.83 2h53T1 GLU 90 HB2 0.22 0.31 -0.08 -0.04 2.09 2.50 2h53T1 GLU 90 HB3 0.08 -0.34 0.26 -0.04 1.99 1.95 2h53T1 GLU 90 HG2 0.08 -0.08 0.01 -0.04 2.34 2.31 2h53T1 GLU 90 HG3 0.13 -0.04 -0.18 -0.04 2.34 2.21 2h53T1 ASP 91 H 0.06 0.09 0.20 -0.55 8.40 8.21 2h53T1 ASP 91 HA 0.04 0.26 0.95 -0.75 4.63 5.13 2h53T1 ASP 91 HB2 0.01 -0.20 0.09 -0.04 2.71 2.58 2h53T1 ASP 91 HB3 0.02 0.08 0.08 -0.04 2.70 2.84 2h53T1 LYS 92 H 0.03 0.15 0.17 -0.55 8.42 8.22 2h53T1 LYS 92 HA 0.06 0.20 0.50 -0.75 4.32 4.32 2h53T1 LYS 92 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 2h53T1 LYS 92 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 2h53T1 LYS 92 HG2 0.04 0.06 0.01 -0.04 1.46 1.53 2h53T1 LYS 92 HG3 0.03 -0.04 0.06 -0.04 1.46 1.47 2h53T1 LYS 92 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 2h53T1 LYS 92 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 2h53T1 LYS 92 HE2 0.02 0.02 -0.00 -0.04 2.99 2.99 2h53T1 LYS 92 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2h53T1 ASN 93 H 0.01 -0.05 -0.28 -0.55 8.53 7.66 2h53T1 ASN 93 HA -0.01 0.09 0.46 -0.75 4.76 4.55 2h53T1 ASN 93 HB2 -0.01 -0.10 0.06 -0.04 2.88 2.79 2h53T1 ASN 93 HB3 -0.03 0.03 -0.06 -0.04 2.79 2.69 2h53T1 ASN 93 HD21 -0.00 0.02 0.01 -0.04 7.03 7.01 2h53T1 ASN 93 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.68 2h53T1 ASP 94 H -0.02 0.12 -0.37 -0.55 8.40 7.57 2h53T1 ASP 94 HA -0.15 0.04 0.43 -0.75 4.63 4.20 2h53T1 ASP 94 HB2 -0.05 0.24 0.07 -0.04 2.71 2.92 2h53T1 ASP 94 HB3 -0.42 -0.03 0.03 -0.04 2.70 2.24 2h53T1 LYS 95 H -0.40 0.20 0.14 -0.55 8.42 7.81 2h53T1 LYS 95 HA -0.12 0.14 0.75 -0.75 4.32 4.34 2h53T1 LYS 95 HB2 -0.13 0.11 -0.20 -0.04 1.87 1.61 2h53T1 LYS 95 HB3 -0.28 -0.06 0.07 -0.04 1.79 1.48 2h53T1 LYS 95 HG2 -0.37 -0.01 -0.19 -0.04 1.46 0.86 2h53T1 LYS 95 HG3 -0.09 0.04 0.02 -0.04 1.46 1.39 2h53T1 LYS 95 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.62 2h53T1 LYS 95 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 2h53T1 LYS 95 HE2 0.10 0.00 -0.05 -0.04 2.99 2.99 2h53T1 LYS 95 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 2h53T1 TRP 96 H 0.09 0.21 0.09 -0.55 7.97 7.81 2h53T1 TRP 96 HA -0.13 0.14 0.99 -0.75 4.62 4.86 2h53T1 TRP 96 HB2 -0.05 0.02 0.09 -0.04 3.23 3.24 2h53T1 TRP 96 HB3 -0.04 -0.00 -0.10 -0.04 3.23 3.05 2h53T1 TRP 96 HD1 -0.04 0.02 -0.10 -0.04 7.22 7.06 2h53T1 TRP 96 HE1 -0.02 0.11 -0.10 -0.04 10.20 10.15 2h53T1 TRP 96 HE3 -0.01 0.07 0.05 -0.04 7.59 7.66 2h53T1 TRP 96 HZ2 -0.01 0.12 -0.06 -0.04 7.44 7.46 2h53T1 TRP 96 HZ3 0.00 -0.02 0.05 -0.04 7.13 7.12 2h53T1 TRP 96 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.13 2h53T1 HIS 97 H 0.04 0.16 0.20 -0.55 8.41 8.26 2h53T1 HIS 97 HA 0.08 0.19 0.75 -0.75 4.63 4.90 2h53T1 HIS 97 HB2 0.03 -0.01 0.09 -0.04 3.26 3.33 2h53T1 HIS 97 HB3 0.03 0.01 0.07 -0.04 3.20 3.26 2h53T1 HIS 97 HD2 -0.05 0.01 0.01 -0.04 6.97 6.90 2h53T1 HIS 97 HE1 -0.00 0.00 -0.07 -0.04 7.75 7.64 2h53T1 ARG 98 H 0.26 0.14 0.08 -0.55 8.46 8.39 2h53T1 ARG 98 HA 0.12 0.14 0.55 -0.75 4.34 4.40 2h53T1 ARG 98 HB2 0.11 0.11 -0.25 -0.04 1.90 1.83 2h53T1 ARG 98 HB3 0.13 -0.05 -0.02 -0.04 1.80 1.82 2h53T1 ARG 98 HG2 0.07 -0.02 -0.07 -0.04 1.67 1.61 2h53T1 ARG 98 HG3 0.08 -0.06 -0.18 -0.04 1.67 1.47 2h53T1 ARG 98 HD2 0.07 0.01 0.10 -0.04 3.22 3.35 2h53T1 ARG 98 HD3 0.06 0.05 0.04 -0.04 3.22 3.34 2h53T1 VAL 99 H 0.07 0.29 0.03 -0.55 8.24 8.07 2h53T1 VAL 99 HA 0.07 0.09 0.81 -0.75 4.13 4.35 2h53T1 VAL 99 HB -0.06 0.03 0.08 -0.04 2.12 2.13 2h53T1 VAL 99 HG13 -0.20 0.02 -0.07 -0.04 0.97 0.67 2h53T1 VAL 99 HG23 -0.03 0.01 -0.31 -0.04 0.95 0.57 2h53T1 GLU 100 H 0.04 -0.00 0.15 -0.55 8.60 8.23 2h53T1 GLU 100 HA 0.00 0.25 0.92 -0.75 4.29 4.71 2h53T1 GLU 100 HB2 0.03 -0.01 -0.01 -0.04 2.09 2.05 2h53T1 GLU 100 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 2h53T1 GLU 100 HG2 0.02 0.08 -0.10 -0.04 2.34 2.31 2h53T1 GLU 100 HG3 0.04 -0.14 -0.34 -0.04 2.34 1.86 2h53T1 ARG 101 H 0.01 -0.12 0.14 -0.55 8.46 7.95 2h53T1 ARG 101 HA 0.01 0.09 0.60 -0.75 4.34 4.28 2h53T1 ARG 101 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 2h53T1 ARG 101 HB3 0.02 0.14 0.06 -0.04 1.80 1.97 2h53T1 ARG 101 HG2 0.03 0.03 -0.02 -0.04 1.67 1.67 2h53T1 ARG 101 HG3 0.05 -0.11 0.08 -0.04 1.67 1.64 2h53T1 ARG 101 HD2 0.03 0.05 -0.00 -0.04 3.22 3.26 2h53T1 ARG 101 HD3 0.05 -0.02 0.00 -0.04 3.22 3.20 2h53T1 SER 102 H 0.00 0.09 0.18 -0.55 8.46 8.18 2h53T1 SER 102 HA -0.02 0.13 0.66 -0.75 4.49 4.51 2h53T1 SER 102 HB2 0.01 0.05 0.10 -0.04 3.95 4.06 2h53T1 SER 102 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 2h53T1 SER 103 H -0.01 0.27 0.23 -0.55 8.46 8.40 2h53T1 SER 103 HA 0.03 0.19 0.65 -0.75 4.49 4.60 2h53T1 SER 103 HB2 -0.00 0.15 0.07 -0.04 3.95 4.13 2h53T1 SER 103 HB3 -0.02 0.03 -0.23 -0.04 3.93 3.67 2h53T1 GLY 104 H 0.03 0.50 0.20 -0.55 8.43 8.61 2h53T1 GLY 104 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.77 2h53T1 GLY 104 HA3 0.01 0.24 1.01 -0.51 4.01 4.77 2h53T1 LYS 105 H -0.01 0.11 0.19 -0.55 8.42 8.15 2h53T1 LYS 105 HA -0.15 0.23 0.87 -0.75 4.32 4.52 2h53T1 LYS 105 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.87 2h53T1 LYS 105 HB3 -0.12 0.07 0.06 -0.04 1.79 1.77 2h53T1 LYS 105 HG2 -0.11 0.05 -0.01 -0.04 1.46 1.35 2h53T1 LYS 105 HG3 -0.06 -0.11 0.03 -0.04 1.46 1.28 2h53T1 LYS 105 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.61 2h53T1 LYS 105 HD3 -0.07 0.03 -0.01 -0.04 1.68 1.59 2h53T1 LYS 105 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.86 2h53T1 LYS 105 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2h53T1 PHE 106 H -0.52 0.57 0.39 -0.55 8.34 8.22 2h53T1 PHE 106 HA -0.00 0.14 0.75 -0.75 4.62 4.75 2h53T1 PHE 106 HB2 0.01 0.10 -0.01 -0.04 3.15 3.21 2h53T1 PHE 106 HB3 0.00 0.05 -0.16 -0.04 3.06 2.91 2h53T1 PHE 106 HD2 0.00 0.06 -0.37 -0.04 7.28 6.94 2h53T1 PHE 106 HE2 0.00 -0.00 -0.46 -0.04 7.38 6.88 2h53T1 PHE 106 HZ 0.00 0.01 -0.31 -0.04 7.32 6.98 2h53T1 VAL 107 H 0.15 0.28 0.16 -0.55 8.24 8.28 2h53T1 VAL 107 HA 0.09 0.23 0.99 -0.75 4.13 4.68 2h53T1 VAL 107 HB 0.02 -0.02 0.06 -0.04 2.12 2.13 2h53T1 VAL 107 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 2h53T1 VAL 107 HG23 -0.03 -0.01 -0.25 -0.04 0.95 0.61 2h53T1 ARG 108 H 0.10 0.71 0.32 -0.55 8.46 9.04 2h53T1 ARG 108 HA 0.02 0.14 0.96 -0.75 4.34 4.70 2h53T1 ARG 108 HB2 0.14 0.00 0.06 -0.04 1.90 2.07 2h53T1 ARG 108 HB3 0.21 -0.03 -0.06 -0.04 1.80 1.88 2h53T1 ARG 108 HG2 0.11 -0.04 -0.37 -0.04 1.67 1.33 2h53T1 ARG 108 HG3 0.12 0.07 -0.08 -0.04 1.67 1.74 2h53T1 ARG 108 HD2 -0.01 -0.11 0.16 -0.04 3.22 3.22 2h53T1 ARG 108 HD3 0.03 0.14 0.18 -0.04 3.22 3.53 2h53T1 ARG 109 H -0.12 0.22 0.16 -0.55 8.46 8.17 2h53T1 ARG 109 HA -0.01 0.50 1.19 -0.75 4.34 5.27 2h53T1 ARG 109 HB2 -0.10 -0.03 0.04 -0.04 1.90 1.76 2h53T1 ARG 109 HB3 -0.07 0.01 -0.08 -0.04 1.80 1.62 2h53T1 ARG 109 HG2 -0.03 0.04 -0.19 -0.04 1.67 1.45 2h53T1 ARG 109 HG3 -0.03 -0.10 -0.42 -0.04 1.67 1.07 2h53T1 ARG 109 HD2 -0.05 0.00 -0.08 -0.04 3.22 3.05 2h53T1 ARG 109 HD3 -0.04 -0.01 -0.11 -0.04 3.22 3.01 2h53T1 PHE 110 H 0.02 0.57 0.30 -0.55 8.34 8.68 2h53T1 PHE 110 HA -0.17 0.17 0.90 -0.75 4.62 4.76 2h53T1 PHE 110 HB2 -0.56 -0.04 0.01 -0.04 3.15 2.52 2h53T1 PHE 110 HB3 -0.44 0.03 -0.08 -0.04 3.06 2.54 2h53T1 PHE 110 HD2 -0.41 -0.02 -0.21 -0.04 7.28 6.59 2h53T1 PHE 110 HE2 0.12 -0.00 -0.13 -0.04 7.38 7.33 2h53T1 PHE 110 HZ 0.13 0.04 -0.13 -0.04 7.32 7.31 2h53T1 ARG 111 H -0.06 0.18 0.12 -0.55 8.46 8.15 2h53T1 ARG 111 HA -0.03 0.15 0.97 -0.75 4.34 4.69 2h53T1 ARG 111 HB2 -0.02 -0.05 0.06 -0.04 1.90 1.85 2h53T1 ARG 111 HB3 0.01 -0.05 0.19 -0.04 1.80 1.92 2h53T1 ARG 111 HG2 0.04 -0.02 -0.08 -0.04 1.67 1.58 2h53T1 ARG 111 HG3 0.01 0.21 0.01 -0.04 1.67 1.86 2h53T1 ARG 111 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 2h53T1 ARG 111 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2h53T1 LEU 112 H -0.02 0.53 0.31 -0.55 8.37 8.63 2h53T1 LEU 112 HA 0.07 0.04 0.49 -0.75 4.35 4.20 2h53T1 LEU 112 HB2 -0.01 0.08 -0.01 -0.04 1.64 1.65 2h53T1 LEU 112 HB3 0.00 -0.09 0.09 -0.04 1.64 1.61 2h53T1 LEU 112 HG -0.08 -0.04 -0.06 -0.04 1.64 1.41 2h53T1 LEU 112 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.70 2h53T1 LEU 112 HD23 -0.07 -0.00 -0.14 -0.04 0.89 0.63 2h53T1 LEU 113 H 0.01 0.08 0.09 -0.55 8.37 8.01 2h53T1 LEU 113 HA 0.06 0.13 0.52 -0.75 4.35 4.30 2h53T1 LEU 113 HB2 -0.02 0.03 -0.09 -0.04 1.64 1.53 2h53T1 LEU 113 HB3 0.03 -0.05 0.01 -0.04 1.64 1.58 2h53T1 LEU 113 HG 0.07 -0.01 0.04 -0.04 1.64 1.69 2h53T1 LEU 113 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 2h53T1 LEU 113 HD23 0.14 0.02 -0.01 -0.04 0.89 1.00 2h53T1 GLU 114 H 0.03 0.16 0.14 -0.55 8.60 8.39 2h53T1 GLU 114 HA 0.01 0.12 0.35 -0.75 4.29 4.02 2h53T1 GLU 114 HB2 0.02 -0.04 0.11 -0.04 2.09 2.14 2h53T1 GLU 114 HB3 0.01 0.02 0.06 -0.04 1.99 2.03 2h53T1 GLU 114 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 2h53T1 GLU 114 HG3 0.02 -0.01 0.05 -0.04 2.34 2.35 2h53T1 ASP 115 H 0.01 -0.06 -0.84 -0.55 8.40 6.96 2h53T1 ASP 115 HA 0.00 0.21 0.79 -0.75 4.63 4.88 2h53T1 ASP 115 HB2 0.01 0.03 0.07 -0.04 2.71 2.77 2h53T1 ASP 115 HB3 0.01 -0.02 -0.12 -0.04 2.70 2.53 2h53T1 ALA 116 H -0.01 0.34 -0.02 -0.55 8.40 8.16 2h53T1 ALA 116 HA -0.03 0.17 0.96 -0.75 4.34 4.69 2h53T1 ALA 116 HB3 -0.03 0.00 0.00 -0.04 1.41 1.35 2h53T1 LYS 117 H -0.01 0.56 0.11 -0.55 8.42 8.53 2h53T1 LYS 117 HA -0.00 0.05 0.42 -0.75 4.32 4.03 2h53T1 LYS 117 HB2 0.00 0.10 0.18 -0.04 1.87 2.12 2h53T1 LYS 117 HB3 0.00 -0.08 0.16 -0.04 1.79 1.83 2h53T1 LYS 117 HG2 -0.00 0.01 -0.08 -0.04 1.46 1.35 2h53T1 LYS 117 HG3 0.00 0.04 -0.03 -0.04 1.46 1.43 2h53T1 LYS 117 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2h53T1 LYS 117 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 2h53T1 LYS 117 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 2h53T1 LYS 117 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 2h53T1 VAL 118 H -0.01 0.80 0.35 -0.55 8.24 8.84 2h53T1 VAL 118 HA -0.01 0.03 0.27 -0.75 4.13 3.66 2h53T1 VAL 118 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 2h53T1 VAL 118 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.84 2h53T1 VAL 118 HG23 -0.01 0.11 0.10 -0.04 0.95 1.10 2h53T1 GLU 119 H -0.00 0.05 -0.34 -0.55 8.60 7.76 2h53T1 GLU 119 HA -0.00 0.17 0.67 -0.75 4.29 4.37 2h53T1 GLU 119 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.04 2h53T1 GLU 119 HB3 -0.00 0.03 0.06 -0.04 1.99 2.04 2h53T1 GLU 119 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 2h53T1 GLU 119 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 2h53T1 GLU 120 H 0.00 0.64 -0.25 -0.55 8.60 8.44 2h53T1 GLU 120 HA 0.00 0.21 0.92 -0.75 4.29 4.66 2h53T1 GLU 120 HB2 0.01 0.03 0.15 -0.04 2.09 2.23 2h53T1 GLU 120 HB3 0.01 -0.03 0.21 -0.04 1.99 2.14 2h53T1 GLU 120 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 2h53T1 GLU 120 HG3 0.00 -0.12 -0.23 -0.04 2.34 1.95 2h53T1 VAL 121 H 0.00 0.16 -0.24 -0.55 8.24 7.61 2h53T1 VAL 121 HA 0.02 0.31 0.70 -0.75 4.13 4.40 2h53T1 VAL 121 HB -0.01 0.01 0.04 -0.04 2.12 2.12 2h53T1 VAL 121 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.63 2h53T1 VAL 121 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.85 2h53T1 LYS 122 H 0.03 0.38 0.39 -0.55 8.42 8.66 2h53T1 LYS 122 HA 0.01 0.20 0.89 -0.75 4.32 4.67 2h53T1 LYS 122 HB2 0.02 -0.09 0.08 -0.04 1.87 1.84 2h53T1 LYS 122 HB3 0.02 -0.04 0.07 -0.04 1.79 1.79 2h53T1 LYS 122 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.37 2h53T1 LYS 122 HG3 0.01 0.10 -0.25 -0.04 1.46 1.28 2h53T1 LYS 122 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 2h53T1 LYS 122 HD3 0.02 0.17 0.17 -0.04 1.68 2.01 2h53T1 LYS 122 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2h53T1 LYS 122 HE3 0.03 -0.07 -0.00 -0.04 2.99 2.90 2h53T1 ALA 123 H 0.01 0.24 0.14 -0.55 8.40 8.24 2h53T1 ALA 123 HA 0.02 0.34 1.00 -0.75 4.34 4.94 2h53T1 ALA 123 HB3 0.01 0.01 -0.06 -0.04 1.41 1.32 2h53T1 GLY 124 H 0.02 0.75 0.38 -0.55 8.43 9.03 2h53T1 GLY 124 HA2 0.01 0.17 1.00 -0.51 4.01 4.69 2h53T1 GLY 124 HA3 0.01 0.01 0.32 -0.51 4.01 3.85 2h53T1 LEU 125 H 0.01 0.22 0.16 -0.55 8.37 8.22 2h53T1 LEU 125 HA 0.01 0.31 0.96 -0.75 4.35 4.87 2h53T1 LEU 125 HB2 0.02 0.05 -0.17 -0.04 1.64 1.50 2h53T1 LEU 125 HB3 0.02 -0.05 0.12 -0.04 1.64 1.69 2h53T1 LEU 125 HG 0.02 -0.10 -0.28 -0.04 1.64 1.23 2h53T1 LEU 125 HD13 0.01 0.05 -0.31 -0.04 0.93 0.63 2h53T1 LEU 125 HD23 0.03 0.05 -0.14 -0.04 0.89 0.78 2h53T1 GLU 126 H 0.01 0.72 0.19 -0.55 8.60 8.97 2h53T1 GLU 126 HA 0.01 0.06 0.73 -0.75 4.29 4.33 2h53T1 GLU 126 HB2 0.01 0.08 -0.12 -0.04 2.09 2.01 2h53T1 GLU 126 HB3 0.01 0.04 -0.03 -0.04 1.99 1.96 2h53T1 GLU 126 HG2 0.01 0.02 -0.28 -0.04 2.34 2.05 2h53T1 GLU 126 HG3 0.01 -0.06 0.06 -0.04 2.34 2.31 2h53T1 ASN 127 H 0.01 0.16 0.14 -0.55 8.53 8.30 2h53T1 ASN 127 HA 0.01 0.03 0.35 -0.75 4.76 4.39 2h53T1 ASN 127 HB2 0.00 0.17 -0.05 -0.04 2.88 2.96 2h53T1 ASN 127 HB3 0.01 0.02 0.19 -0.04 2.79 2.97 2h53T1 ASN 127 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2h53T1 ASN 127 HD22 0.01 0.00 0.07 -0.04 7.74 7.78 2h53T1 GLY 128 H 0.01 0.06 -0.22 -0.55 8.43 7.73 2h53T1 GLY 128 HA2 -0.00 0.11 0.10 -0.51 4.01 3.71 2h53T1 GLY 128 HA3 -0.00 0.04 0.30 -0.51 4.01 3.83 2h53T1 VAL 129 H 0.00 0.39 -0.53 -0.55 8.24 7.54 2h53T1 VAL 129 HA -0.01 0.30 1.12 -0.75 4.13 4.79 2h53T1 VAL 129 HB 0.00 0.06 0.06 -0.04 2.12 2.20 2h53T1 VAL 129 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 2h53T1 VAL 129 HG23 -0.00 0.03 -0.15 -0.04 0.95 0.78 2h53T1 LEU 130 H -0.01 0.75 0.31 -0.55 8.37 8.87 2h53T1 LEU 130 HA 0.01 0.23 0.94 -0.75 4.35 4.77 2h53T1 LEU 130 HB2 -0.00 -0.03 -0.05 -0.04 1.64 1.52 2h53T1 LEU 130 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 2h53T1 LEU 130 HG 0.02 -0.01 -0.34 -0.04 1.64 1.27 2h53T1 LEU 130 HD13 0.02 0.09 -0.16 -0.04 0.93 0.84 2h53T1 LEU 130 HD23 0.03 -0.01 -0.20 -0.04 0.89 0.67 2h53T1 THR 131 H 0.02 0.77 0.39 -0.55 8.28 8.90 2h53T1 THR 131 HA 0.04 0.42 1.17 -0.75 4.39 5.27 2h53T1 THR 131 HB 0.02 -0.10 0.11 -0.04 4.32 4.31 2h53T1 THR 131 HG23 0.03 -0.01 -0.20 -0.04 1.22 1.01 2h53T1 VAL 132 H 0.10 0.69 0.33 -0.55 8.24 8.81 2h53T1 VAL 132 HA 0.04 0.36 1.16 -0.75 4.13 4.94 2h53T1 VAL 132 HB 0.08 -0.08 0.11 -0.04 2.12 2.19 2h53T1 VAL 132 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.74 2h53T1 VAL 132 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.68 2h53T1 THR 133 H 0.06 0.57 0.24 -0.55 8.28 8.60 2h53T1 THR 133 HA 0.11 0.20 1.01 -0.75 4.39 4.96 2h53T1 THR 133 HB 0.04 -0.02 0.18 -0.04 4.32 4.48 2h53T1 THR 133 HG23 0.05 -0.00 -0.19 -0.04 1.22 1.03 2h53T1 VAL 134 H 0.18 0.75 0.23 -0.55 8.24 8.85 2h53T1 VAL 134 HA 0.06 0.21 0.87 -0.75 4.13 4.51 2h53T1 VAL 134 HB 0.24 -0.03 0.22 -0.04 2.12 2.50 2h53T1 VAL 134 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 2h53T1 VAL 134 HG23 0.13 0.00 -0.15 -0.04 0.95 0.89 2h53T1 PRO 135 HA 0.03 0.10 0.49 -0.51 4.44 4.55 2h53T1 PRO 135 HB2 0.01 -0.12 0.10 -0.04 2.28 2.23 2h53T1 PRO 135 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 2h53T1 PRO 135 HG2 0.01 0.12 0.09 -0.04 2.03 2.21 2h53T1 PRO 135 HG3 0.02 -0.02 0.02 -0.04 2.03 2.01 2h53T1 PRO 135 HD2 0.02 0.07 -0.01 -0.04 3.68 3.71 2h53T1 PRO 135 HD3 0.03 0.54 0.18 -0.04 3.65 4.36 2h53T1 LYS 136 H 0.02 0.72 0.35 -0.55 8.42 8.96 2h53T1 LYS 136 HA -0.05 0.13 0.62 -0.75 4.32 4.26 2h53T1 LYS 136 HB2 0.03 0.13 0.05 -0.04 1.87 2.04 2h53T1 LYS 136 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 2h53T1 LYS 136 HG2 -0.11 -0.03 -0.06 -0.04 1.46 1.21 2h53T1 LYS 136 HG3 0.02 -0.09 -0.05 -0.04 1.46 1.30 2h53T1 LYS 136 HD2 0.30 -0.05 -0.29 -0.04 1.69 1.60 2h53T1 LYS 136 HD3 0.09 0.03 -0.65 -0.04 1.68 1.11 2h53T1 LYS 136 HE2 0.07 -0.00 -0.03 -0.04 2.99 2.99 2h53T1 LYS 136 HE3 0.19 -0.08 -0.07 -0.04 2.99 2.99