============================================================================= 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. TYR 35 0.840 1.604 56.202 7.771 -99.200 -91.000 PHE 61 1.000 6.548 74.595 -5.349 -99.200 -91.000 TYR 71 0.840 13.169 59.929 6.092 -99.200 -91.000 TYR 83 0.840 -9.582 65.799 -11.574 -99.200 -91.000 HIS 89 0.900 -6.935 77.801 -14.257 -99.200 -91.000 PHE 104 1.000 11.105 70.982 -5.503 -99.200 -91.000 PHE 110 1.000 -1.926 62.276 -7.805 -99.200 -91.000 TYR 120 0.840 -0.760 53.277 -4.158 -99.200 -91.000 PHE 122 1.000 0.698 44.369 2.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j23A1 VAL 5 HA 0.00 -0.05 0.20 -0.75 4.13 3.53 1j23A1 VAL 5 HB -0.02 0.00 -0.16 -0.04 2.12 1.91 1j23A1 VAL 5 HG13 -0.10 0.00 -0.03 -0.04 0.97 0.80 1j23A1 VAL 5 HG23 0.13 -0.02 -0.11 -0.04 0.95 0.91 1j23A1 LYS 6 H 0.01 0.17 0.14 -0.55 8.42 8.18 1j23A1 LYS 6 HA 0.04 0.30 1.08 -0.75 4.32 4.98 1j23A1 LYS 6 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 1j23A1 LYS 6 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 1j23A1 LYS 6 HG2 0.02 0.05 -0.07 -0.04 1.46 1.42 1j23A1 LYS 6 HG3 0.02 -0.02 -0.12 -0.04 1.46 1.29 1j23A1 LYS 6 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 1j23A1 LYS 6 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 1j23A1 LYS 6 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1j23A1 LYS 6 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1j23A1 VAL 7 H 0.05 0.61 0.26 -0.55 8.24 8.60 1j23A1 VAL 7 HA 0.04 0.31 0.97 -0.75 4.13 4.70 1j23A1 VAL 7 HB 0.09 -0.07 -0.12 -0.04 2.12 1.98 1j23A1 VAL 7 HG13 0.14 -0.00 -0.28 -0.04 0.97 0.79 1j23A1 VAL 7 HG23 0.05 -0.00 -0.34 -0.04 0.95 0.61 1j23A1 VAL 8 H 0.04 0.60 0.28 -0.55 8.24 8.61 1j23A1 VAL 8 HA 0.02 0.21 0.91 -0.75 4.13 4.52 1j23A1 VAL 8 HB 0.02 -0.03 0.17 -0.04 2.12 2.24 1j23A1 VAL 8 HG13 0.00 -0.00 -0.24 -0.04 0.97 0.68 1j23A1 VAL 8 HG23 0.02 0.01 -0.07 -0.04 0.95 0.88 1j23A1 VAL 9 H -0.00 0.60 0.31 -0.55 8.24 8.59 1j23A1 VAL 9 HA -0.20 0.26 1.13 -0.75 4.13 4.56 1j23A1 VAL 9 HB 0.08 0.00 -0.12 -0.04 2.12 2.03 1j23A1 VAL 9 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1j23A1 VAL 9 HG23 -0.32 0.05 -0.10 -0.04 0.95 0.54 1j23A1 ASP 10 H -0.31 0.64 0.30 -0.55 8.40 8.49 1j23A1 ASP 10 HA -0.08 0.29 0.70 -0.75 4.63 4.79 1j23A1 ASP 10 HB2 -0.11 0.17 0.17 -0.04 2.71 2.89 1j23A1 ASP 10 HB3 -0.18 -0.05 0.29 -0.04 2.70 2.72 1j23A1 SER 11 H -0.05 0.56 0.44 -0.55 8.46 8.86 1j23A1 SER 11 HA -0.03 0.06 0.38 -0.75 4.49 4.13 1j23A1 SER 11 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 1j23A1 SER 11 HB3 -0.02 0.05 0.03 -0.04 3.93 3.95 1j23A1 ARG 12 H -0.05 0.11 -0.22 -0.55 8.46 7.75 1j23A1 ARG 12 HA -0.02 0.09 0.42 -0.75 4.34 4.08 1j23A1 ARG 12 HB2 -0.05 0.01 0.05 -0.04 1.90 1.87 1j23A1 ARG 12 HB3 -0.03 0.01 0.05 -0.04 1.80 1.79 1j23A1 ARG 12 HG2 -0.02 0.02 0.04 -0.04 1.67 1.67 1j23A1 ARG 12 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.58 1j23A1 ARG 12 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 1j23A1 ARG 12 HD3 -0.02 0.03 0.01 -0.04 3.22 3.19 1j23A1 GLU 13 H -0.09 0.64 -0.30 -0.55 8.60 8.31 1j23A1 GLU 13 HA -0.01 0.09 0.76 -0.75 4.29 4.37 1j23A1 GLU 13 HB2 -0.24 0.25 0.10 -0.04 2.09 2.16 1j23A1 GLU 13 HB3 -0.02 -0.12 0.05 -0.04 1.99 1.86 1j23A1 GLU 13 HG2 -0.14 -0.02 -0.05 -0.04 2.34 2.09 1j23A1 GLU 13 HG3 -0.41 0.02 0.04 -0.04 2.34 1.95 1j23A1 LEU 14 H -0.03 0.41 -0.18 -0.55 8.37 8.02 1j23A1 LEU 14 HA 0.01 0.01 0.28 -0.75 4.35 3.90 1j23A1 LEU 14 HB2 -0.01 0.38 0.23 -0.04 1.64 2.19 1j23A1 LEU 14 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.57 1j23A1 LEU 14 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 1j23A1 LEU 14 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 1j23A1 LEU 14 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 1j23A1 ARG 15 H 0.01 0.14 -0.25 -0.55 8.46 7.80 1j23A1 ARG 15 HA 0.01 0.24 0.81 -0.75 4.34 4.64 1j23A1 ARG 15 HB2 0.01 -0.00 0.02 -0.04 1.90 1.88 1j23A1 ARG 15 HB3 0.01 -0.01 0.06 -0.04 1.80 1.81 1j23A1 ARG 15 HG2 0.01 -0.04 0.17 -0.04 1.67 1.77 1j23A1 ARG 15 HG3 0.01 0.04 0.06 -0.04 1.67 1.73 1j23A1 ARG 15 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1j23A1 ARG 15 HD3 0.00 -0.02 0.02 -0.04 3.22 3.19 1j23A1 SER 16 H 0.04 0.60 -0.30 -0.55 8.46 8.25 1j23A1 SER 16 HA 0.03 0.15 0.62 -0.75 4.49 4.54 1j23A1 SER 16 HB2 0.05 -0.16 0.19 -0.04 3.95 4.00 1j23A1 SER 16 HB3 0.05 0.13 0.15 -0.04 3.93 4.22 1j23A1 GLU 17 H 0.03 0.16 0.19 -0.55 8.60 8.43 1j23A1 GLU 17 HA 0.01 0.19 0.48 -0.75 4.29 4.22 1j23A1 GLU 17 HB2 0.01 -0.08 0.08 -0.04 2.09 2.07 1j23A1 GLU 17 HB3 0.01 0.01 0.06 -0.04 1.99 2.02 1j23A1 GLU 17 HG2 0.01 0.01 0.09 -0.04 2.34 2.42 1j23A1 GLU 17 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 1j23A1 VAL 18 H 0.05 0.05 -0.21 -0.55 8.24 7.58 1j23A1 VAL 18 HA -0.01 0.15 0.39 -0.75 4.13 3.91 1j23A1 VAL 18 HB 0.14 0.02 0.04 -0.04 2.12 2.27 1j23A1 VAL 18 HG13 -0.21 0.02 -0.19 -0.04 0.97 0.55 1j23A1 VAL 18 HG23 0.03 0.01 0.06 -0.04 0.95 1.02 1j23A1 VAL 19 H 0.09 0.12 -0.25 -0.55 8.24 7.64 1j23A1 VAL 19 HA 0.09 0.05 0.32 -0.75 4.13 3.84 1j23A1 VAL 19 HB 0.06 0.16 0.08 -0.04 2.12 2.37 1j23A1 VAL 19 HG13 0.05 0.03 -0.11 -0.04 0.97 0.89 1j23A1 VAL 19 HG23 0.16 -0.04 -0.12 -0.04 0.95 0.91 1j23A1 LYS 20 H 0.02 0.24 -0.36 -0.55 8.42 7.78 1j23A1 LYS 20 HA 0.01 0.09 0.36 -0.75 4.32 4.02 1j23A1 LYS 20 HB2 0.01 0.07 0.07 -0.04 1.87 1.97 1j23A1 LYS 20 HB3 0.00 0.02 0.12 -0.04 1.79 1.89 1j23A1 LYS 20 HG2 -0.01 -0.01 -0.25 -0.04 1.46 1.15 1j23A1 LYS 20 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 1j23A1 LYS 20 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1j23A1 LYS 20 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 1j23A1 LYS 20 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1j23A1 LYS 20 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1j23A1 ARG 21 H -0.01 0.42 -0.23 -0.55 8.46 8.09 1j23A1 ARG 21 HA -0.04 0.05 0.45 -0.75 4.34 4.04 1j23A1 ARG 21 HB2 -0.03 -0.06 0.11 -0.04 1.90 1.88 1j23A1 ARG 21 HB3 -0.03 0.07 0.16 -0.04 1.80 1.95 1j23A1 ARG 21 HG2 -0.05 -0.02 0.04 -0.04 1.67 1.60 1j23A1 ARG 21 HG3 -0.08 0.04 -0.26 -0.04 1.67 1.33 1j23A1 ARG 21 HD2 -0.10 0.03 -0.03 -0.04 3.22 3.07 1j23A1 ARG 21 HD3 -0.08 -0.00 0.09 -0.04 3.22 3.19 1j23A1 LEU 22 H -0.02 0.53 -0.13 -0.55 8.37 8.20 1j23A1 LEU 22 HA -0.04 0.02 0.35 -0.75 4.35 3.93 1j23A1 LEU 22 HB2 0.03 0.08 0.08 -0.04 1.64 1.79 1j23A1 LEU 22 HB3 0.04 0.02 -0.09 -0.04 1.64 1.57 1j23A1 LEU 22 HG -0.05 0.07 0.01 -0.04 1.64 1.63 1j23A1 LEU 22 HD13 -0.06 -0.03 -0.18 -0.04 0.93 0.62 1j23A1 LEU 22 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1j23A1 LYS 23 H -0.00 0.53 -0.25 -0.55 8.42 8.14 1j23A1 LYS 23 HA 0.01 0.18 0.48 -0.75 4.32 4.23 1j23A1 LYS 23 HB2 -0.00 0.10 0.17 -0.04 1.87 2.10 1j23A1 LYS 23 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.71 1j23A1 LYS 23 HG2 0.02 0.04 0.05 -0.04 1.46 1.52 1j23A1 LYS 23 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 1j23A1 LYS 23 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1j23A1 LYS 23 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1j23A1 LYS 23 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 1j23A1 LYS 23 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1j23A1 LEU 24 H -0.04 0.40 -0.13 -0.55 8.37 8.05 1j23A1 LEU 24 HA -0.04 0.03 0.45 -0.75 4.35 4.03 1j23A1 LEU 24 HB2 -0.06 0.06 0.19 -0.04 1.64 1.79 1j23A1 LEU 24 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.50 1j23A1 LEU 24 HG -0.03 0.12 0.05 -0.04 1.64 1.74 1j23A1 LEU 24 HD13 -0.03 -0.04 -0.02 -0.04 0.93 0.80 1j23A1 LEU 24 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.84 1j23A1 LEU 25 H -0.12 0.42 -0.34 -0.55 8.37 7.79 1j23A1 LEU 25 HA -0.25 0.02 0.49 -0.75 4.35 3.86 1j23A1 LEU 25 HB2 -0.27 0.08 0.10 -0.04 1.64 1.51 1j23A1 LEU 25 HB3 -0.98 -0.04 0.10 -0.04 1.64 0.68 1j23A1 LEU 25 HG -0.23 0.13 -0.01 -0.04 1.64 1.48 1j23A1 LEU 25 HD13 -0.35 -0.05 -0.16 -0.04 0.93 0.33 1j23A1 LEU 25 HD23 -0.46 -0.01 -0.03 -0.04 0.89 0.35 1j23A1 GLY 26 H -0.05 0.36 -0.69 -0.55 8.43 7.51 1j23A1 GLY 26 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 1j23A1 GLY 26 HA3 0.01 0.04 0.51 -0.51 4.01 4.07 1j23A1 VAL 27 H 0.03 0.41 -0.05 -0.55 8.24 8.08 1j23A1 VAL 27 HA 0.10 0.26 0.48 -0.75 4.13 4.22 1j23A1 VAL 27 HB 0.07 -0.11 -0.15 -0.04 2.12 1.88 1j23A1 VAL 27 HG13 0.08 -0.02 -0.33 -0.04 0.97 0.66 1j23A1 VAL 27 HG23 0.22 -0.01 -0.10 -0.04 0.95 1.02 1j23A1 LYS 28 H 0.05 0.79 0.36 -0.55 8.42 9.06 1j23A1 LYS 28 HA 0.03 0.06 0.77 -0.75 4.32 4.42 1j23A1 LYS 28 HB2 0.03 0.08 0.21 -0.04 1.87 2.14 1j23A1 LYS 28 HB3 0.03 -0.07 0.01 -0.04 1.79 1.71 1j23A1 LYS 28 HG2 0.02 -0.07 0.00 -0.04 1.46 1.37 1j23A1 LYS 28 HG3 0.02 -0.05 -0.00 -0.04 1.46 1.39 1j23A1 LYS 28 HD2 0.04 0.03 -0.23 -0.04 1.69 1.48 1j23A1 LYS 28 HD3 0.04 0.12 0.06 -0.04 1.68 1.86 1j23A1 LYS 28 HE2 0.03 0.10 0.04 -0.04 2.99 3.12 1j23A1 LYS 28 HE3 0.02 -0.11 -0.00 -0.04 2.99 2.86 1j23A1 LEU 29 H 0.03 0.17 0.12 -0.55 8.37 8.15 1j23A1 LEU 29 HA 0.05 0.39 0.99 -0.75 4.35 5.02 1j23A1 LEU 29 HB2 0.04 -0.03 0.04 -0.04 1.64 1.65 1j23A1 LEU 29 HB3 0.05 -0.05 -0.08 -0.04 1.64 1.52 1j23A1 LEU 29 HG 0.06 0.10 -0.28 -0.04 1.64 1.47 1j23A1 LEU 29 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.86 1j23A1 LEU 29 HD23 0.11 -0.00 -0.21 -0.04 0.89 0.75 1j23A1 GLU 30 H 0.03 0.55 0.36 -0.55 8.60 8.99 1j23A1 GLU 30 HA 0.01 0.13 0.85 -0.75 4.29 4.54 1j23A1 GLU 30 HB2 0.02 0.05 -0.07 -0.04 2.09 2.05 1j23A1 GLU 30 HB3 0.02 -0.06 0.09 -0.04 1.99 2.00 1j23A1 GLU 30 HG2 0.01 0.06 -0.17 -0.04 2.34 2.20 1j23A1 GLU 30 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1j23A1 VAL 31 H 0.01 0.16 0.12 -0.55 8.24 7.98 1j23A1 VAL 31 HA -0.01 0.27 0.86 -0.75 4.13 4.49 1j23A1 VAL 31 HB -0.00 -0.01 0.11 -0.04 2.12 2.17 1j23A1 VAL 31 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 1j23A1 VAL 31 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 1j23A1 LYS 32 H -0.03 0.65 0.39 -0.55 8.42 8.88 1j23A1 LYS 32 HA -0.01 0.16 0.67 -0.75 4.32 4.38 1j23A1 LYS 32 HB2 -0.01 -0.01 -0.17 -0.04 1.87 1.64 1j23A1 LYS 32 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 1j23A1 LYS 32 HG2 0.00 0.07 -0.05 -0.04 1.46 1.44 1j23A1 LYS 32 HG3 0.00 -0.00 -0.54 -0.04 1.46 0.88 1j23A1 LYS 32 HD2 0.02 -0.02 -0.15 -0.04 1.69 1.50 1j23A1 LYS 32 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.56 1j23A1 LYS 32 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 1j23A1 LYS 32 HE3 0.01 0.00 -0.12 -0.04 2.99 2.84 1j23A1 THR 33 H -0.01 0.28 0.08 -0.55 8.28 8.08 1j23A1 THR 33 HA -0.02 -0.04 0.96 -0.75 4.39 4.54 1j23A1 THR 33 HB -0.01 0.04 0.20 -0.04 4.32 4.50 1j23A1 THR 33 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1j23A1 LEU 34 H -0.02 0.10 0.03 -0.55 8.37 7.93 1j23A1 LEU 34 HA 0.01 0.12 0.66 -0.75 4.35 4.38 1j23A1 LEU 34 HB2 -0.01 0.13 -0.09 -0.04 1.64 1.62 1j23A1 LEU 34 HB3 0.04 0.15 -0.03 -0.04 1.64 1.76 1j23A1 LEU 34 HG -0.03 -0.11 -0.25 -0.04 1.64 1.20 1j23A1 LEU 34 HD13 -0.04 0.04 -0.34 -0.04 0.93 0.54 1j23A1 LEU 34 HD23 0.03 0.02 -0.22 -0.04 0.89 0.68 1j23A1 ASP 35 H 0.02 0.17 0.17 -0.55 8.40 8.21 1j23A1 ASP 35 HA 0.00 0.08 0.49 -0.75 4.63 4.45 1j23A1 ASP 35 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 1j23A1 ASP 35 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 1j23A1 VAL 36 H 0.05 0.13 -0.10 -0.55 8.24 7.77 1j23A1 VAL 36 HA 0.03 0.11 0.62 -0.75 4.13 4.13 1j23A1 VAL 36 HB 0.04 0.06 -0.22 -0.04 2.12 1.96 1j23A1 VAL 36 HG13 0.14 -0.00 -0.08 -0.04 0.97 0.98 1j23A1 VAL 36 HG23 0.08 0.02 -0.19 -0.04 0.95 0.83 1j23A1 GLY 37 H 0.02 0.08 -0.00 -0.55 8.43 7.98 1j23A1 GLY 37 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.72 1j23A1 GLY 37 HA3 -0.02 0.19 0.51 -0.51 4.01 4.17 1j23A1 ASP 38 H -0.05 0.58 0.38 -0.55 8.40 8.76 1j23A1 ASP 38 HA -0.19 0.16 1.04 -0.75 4.63 4.88 1j23A1 ASP 38 HB2 0.04 0.05 0.19 -0.04 2.71 2.95 1j23A1 ASP 38 HB3 -0.32 -0.04 0.11 -0.04 2.70 2.40 1j23A1 TYR 39 H 0.01 0.37 0.33 -0.55 8.29 8.46 1j23A1 TYR 39 HA -0.03 0.35 0.98 -0.75 4.56 5.11 1j23A1 TYR 39 HB2 -0.04 -0.09 0.12 -0.04 3.06 3.01 1j23A1 TYR 39 HB3 -0.02 0.10 -0.06 -0.04 2.98 2.96 1j23A1 TYR 39 HD2 -0.01 0.03 -0.14 -0.04 7.15 6.99 1j23A1 TYR 39 HE2 -0.00 -0.03 -0.12 -0.04 6.85 6.66 1j23A1 ILE 40 H 0.01 0.81 0.29 -0.55 8.25 8.82 1j23A1 ILE 40 HA -0.14 0.11 1.09 -0.75 4.18 4.48 1j23A1 ILE 40 HB 0.00 -0.07 0.12 -0.04 1.89 1.90 1j23A1 ILE 40 HG12 -0.04 -0.05 -0.19 -0.04 1.49 1.17 1j23A1 ILE 40 HG13 0.04 0.03 -0.11 -0.04 1.21 1.13 1j23A1 ILE 40 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 1j23A1 ILE 40 HD13 -0.30 0.03 -0.22 -0.04 0.88 0.36 1j23A1 ILE 41 H -0.07 0.60 0.37 -0.55 8.25 8.61 1j23A1 ILE 41 HA 0.00 0.16 0.81 -0.75 4.18 4.40 1j23A1 ILE 41 HB -0.03 0.01 0.09 -0.04 1.89 1.91 1j23A1 ILE 41 HG12 -0.01 -0.04 -0.18 -0.04 1.49 1.22 1j23A1 ILE 41 HG13 -0.02 -0.02 -0.13 -0.04 1.21 1.00 1j23A1 ILE 41 HG23 -0.02 0.00 -0.12 -0.04 0.93 0.76 1j23A1 ILE 41 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 1j23A1 SER 42 H -0.02 0.48 0.32 -0.55 8.46 8.69 1j23A1 SER 42 HA 0.02 0.23 0.58 -0.75 4.49 4.57 1j23A1 SER 42 HB2 0.02 -0.00 0.21 -0.04 3.95 4.14 1j23A1 SER 42 HB3 0.01 0.20 -0.10 -0.04 3.93 3.99 1j23A1 GLU 43 H 0.05 0.21 0.15 -0.55 8.60 8.46 1j23A1 GLU 43 HA 0.13 0.11 0.39 -0.75 4.29 4.17 1j23A1 GLU 43 HB2 0.05 0.05 0.11 -0.04 2.09 2.26 1j23A1 GLU 43 HB3 0.04 0.01 0.13 -0.04 1.99 2.14 1j23A1 GLU 43 HG2 0.04 -0.05 0.09 -0.04 2.34 2.38 1j23A1 GLU 43 HG3 0.05 0.04 -0.22 -0.04 2.34 2.17 1j23A1 ASP 44 H 0.07 -0.08 -0.34 -0.55 8.40 7.50 1j23A1 ASP 44 HA 0.16 0.19 0.96 -0.75 4.63 5.19 1j23A1 ASP 44 HB2 0.04 0.01 0.02 -0.04 2.71 2.74 1j23A1 ASP 44 HB3 0.06 0.01 0.01 -0.04 2.70 2.74 1j23A1 VAL 45 H 0.03 -0.09 -0.06 -0.55 8.24 7.57 1j23A1 VAL 45 HA -0.02 0.48 0.95 -0.75 4.13 4.78 1j23A1 VAL 45 HB -0.02 -0.15 0.12 -0.04 2.12 2.03 1j23A1 VAL 45 HG13 -0.04 0.04 -0.14 -0.04 0.97 0.79 1j23A1 VAL 45 HG23 0.00 0.02 -0.05 -0.04 0.95 0.88 1j23A1 ALA 46 H -0.16 0.42 0.18 -0.55 8.40 8.29 1j23A1 ALA 46 HA -0.29 0.13 1.04 -0.75 4.34 4.46 1j23A1 ALA 46 HB3 -1.03 0.01 -0.09 -0.04 1.41 0.26 1j23A1 ILE 47 H -0.08 0.72 0.41 -0.55 8.25 8.75 1j23A1 ILE 47 HA -0.05 0.41 1.19 -0.75 4.18 4.97 1j23A1 ILE 47 HB 0.08 -0.02 0.14 -0.04 1.89 2.06 1j23A1 ILE 47 HG12 -0.05 0.05 -0.12 -0.04 1.49 1.34 1j23A1 ILE 47 HG13 -0.04 -0.02 -0.36 -0.04 1.21 0.75 1j23A1 ILE 47 HG23 0.00 -0.04 -0.28 -0.04 0.93 0.58 1j23A1 ILE 47 HD13 -0.03 -0.00 -0.13 -0.04 0.88 0.68 1j23A1 GLU 48 H -0.03 0.77 0.42 -0.55 8.60 9.21 1j23A1 GLU 48 HA 0.00 -0.02 0.96 -0.75 4.29 4.49 1j23A1 GLU 48 HB2 -0.02 0.01 0.01 -0.04 2.09 2.04 1j23A1 GLU 48 HB3 -0.04 0.07 0.16 -0.04 1.99 2.14 1j23A1 GLU 48 HG2 -0.04 -0.01 -0.19 -0.04 2.34 2.06 1j23A1 GLU 48 HG3 -0.02 0.06 -0.24 -0.04 2.34 2.10 1j23A1 ARG 49 H 0.05 0.14 0.13 -0.55 8.46 8.23 1j23A1 ARG 49 HA -0.00 0.24 0.87 -0.75 4.34 4.70 1j23A1 ARG 49 HB2 0.16 0.01 0.00 -0.04 1.90 2.03 1j23A1 ARG 49 HB3 0.11 -0.01 0.14 -0.04 1.80 1.99 1j23A1 ARG 49 HG2 0.03 -0.02 -0.30 -0.04 1.67 1.35 1j23A1 ARG 49 HG3 0.03 0.02 -0.04 -0.04 1.67 1.63 1j23A1 ARG 49 HD2 0.16 0.01 -0.04 -0.04 3.22 3.30 1j23A1 ARG 49 HD3 0.11 0.02 -0.04 -0.04 3.22 3.28 1j23A1 LYS 50 H -0.03 0.76 0.34 -0.55 8.42 8.93 1j23A1 LYS 50 HA -0.02 0.10 0.87 -0.75 4.32 4.53 1j23A1 LYS 50 HB2 -0.04 0.05 -0.27 -0.04 1.87 1.57 1j23A1 LYS 50 HB3 -0.06 0.01 -0.04 -0.04 1.79 1.66 1j23A1 LYS 50 HG2 -0.04 0.01 -0.22 -0.04 1.46 1.17 1j23A1 LYS 50 HG3 -0.03 -0.11 -0.02 -0.04 1.46 1.26 1j23A1 LYS 50 HD2 -0.07 0.02 -0.16 -0.04 1.69 1.45 1j23A1 LYS 50 HD3 -0.05 0.01 -0.36 -0.04 1.68 1.23 1j23A1 LYS 50 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1j23A1 LYS 50 HE3 -0.04 0.04 -0.12 -0.04 2.99 2.82 1j23A1 SER 51 H -0.01 0.13 0.15 -0.55 8.46 8.18 1j23A1 SER 51 HA 0.00 0.25 0.62 -0.75 4.49 4.62 1j23A1 SER 51 HB2 0.00 0.06 0.19 -0.04 3.95 4.16 1j23A1 SER 51 HB3 0.00 0.07 0.15 -0.04 3.93 4.11 1j23A1 ALA 52 H 0.01 0.62 0.26 -0.55 8.40 8.74 1j23A1 ALA 52 HA 0.01 0.07 0.30 -0.75 4.34 3.97 1j23A1 ALA 52 HB3 0.01 0.05 -0.21 -0.04 1.41 1.22 1j23A1 ASN 53 H -0.00 0.10 -0.14 -0.55 8.53 7.95 1j23A1 ASN 53 HA -0.01 0.13 0.38 -0.75 4.76 4.51 1j23A1 ASN 53 HB2 -0.00 -0.05 0.06 -0.04 2.88 2.84 1j23A1 ASN 53 HB3 -0.01 0.06 -0.02 -0.04 2.79 2.78 1j23A1 ASN 53 HD21 0.00 0.05 0.02 -0.04 7.03 7.06 1j23A1 ASN 53 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 1j23A1 ASP 54 H -0.01 0.06 -0.31 -0.55 8.40 7.60 1j23A1 ASP 54 HA -0.02 0.09 0.44 -0.75 4.63 4.38 1j23A1 ASP 54 HB2 -0.02 0.00 0.09 -0.04 2.71 2.74 1j23A1 ASP 54 HB3 -0.03 0.05 0.01 -0.04 2.70 2.69 1j23A1 LEU 55 H -0.03 0.48 -0.28 -0.55 8.37 8.00 1j23A1 LEU 55 HA -0.06 0.03 0.36 -0.75 4.35 3.92 1j23A1 LEU 55 HB2 -0.04 0.03 -0.02 -0.04 1.64 1.58 1j23A1 LEU 55 HB3 -0.02 0.13 0.12 -0.04 1.64 1.82 1j23A1 LEU 55 HG -0.04 -0.02 -0.28 -0.04 1.64 1.26 1j23A1 LEU 55 HD13 -0.08 -0.01 -0.06 -0.04 0.93 0.75 1j23A1 LEU 55 HD23 0.01 0.00 -0.08 -0.04 0.89 0.79 1j23A1 ILE 56 H -0.03 0.58 -0.08 -0.55 8.25 8.17 1j23A1 ILE 56 HA -0.03 0.01 0.38 -0.75 4.18 3.78 1j23A1 ILE 56 HB -0.02 0.09 0.15 -0.04 1.89 2.06 1j23A1 ILE 56 HG12 -0.03 -0.05 0.04 -0.04 1.49 1.41 1j23A1 ILE 56 HG13 -0.03 0.04 0.08 -0.04 1.21 1.27 1j23A1 ILE 56 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.75 1j23A1 ILE 56 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 1j23A1 GLN 57 H -0.03 0.52 -0.23 -0.55 8.47 8.18 1j23A1 GLN 57 HA -0.02 0.04 0.42 -0.75 4.36 4.04 1j23A1 GLN 57 HB2 -0.02 0.07 0.11 -0.04 2.15 2.26 1j23A1 GLN 57 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 1j23A1 GLN 57 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.31 1j23A1 GLN 57 HG3 -0.02 -0.03 -0.13 -0.04 2.39 2.17 1j23A1 GLN 57 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 1j23A1 GLN 57 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.61 1j23A1 SER 58 H -0.06 0.61 -0.22 -0.55 8.46 8.25 1j23A1 SER 58 HA -0.07 0.01 0.38 -0.75 4.49 4.05 1j23A1 SER 58 HB2 -0.12 -0.16 -0.04 -0.04 3.95 3.59 1j23A1 SER 58 HB3 -0.08 0.09 0.07 -0.04 3.93 3.97 1j23A1 ILE 59 H -0.08 0.44 -0.37 -0.55 8.25 7.69 1j23A1 ILE 59 HA -0.15 -0.03 0.59 -0.75 4.18 3.83 1j23A1 ILE 59 HB -0.04 0.16 0.17 -0.04 1.89 2.13 1j23A1 ILE 59 HG12 -0.13 -0.07 0.02 -0.04 1.49 1.26 1j23A1 ILE 59 HG13 -0.10 0.20 0.01 -0.04 1.21 1.27 1j23A1 ILE 59 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1j23A1 ILE 59 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 1j23A1 ILE 60 H -0.04 0.55 0.02 -0.55 8.25 8.24 1j23A1 ILE 60 HA -0.01 0.01 0.44 -0.75 4.18 3.87 1j23A1 ILE 60 HB -0.02 0.09 0.24 -0.04 1.89 2.15 1j23A1 ILE 60 HG12 -0.00 -0.03 0.07 -0.04 1.49 1.49 1j23A1 ILE 60 HG13 -0.01 0.14 0.10 -0.04 1.21 1.40 1j23A1 ILE 60 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.78 1j23A1 ILE 60 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 1j23A1 ASP 61 H -0.04 0.54 -0.12 -0.55 8.40 8.24 1j23A1 ASP 61 HA -0.01 0.14 0.60 -0.75 4.63 4.61 1j23A1 ASP 61 HB2 -0.03 -0.07 0.03 -0.04 2.71 2.60 1j23A1 ASP 61 HB3 -0.02 -0.01 0.11 -0.04 2.70 2.74 1j23A1 GLY 62 H -0.05 0.29 -0.66 -0.55 8.43 7.46 1j23A1 GLY 62 HA2 -0.05 0.00 0.36 -0.51 4.01 3.82 1j23A1 GLY 62 HA3 0.01 0.06 0.38 -0.51 4.01 3.96 1j23A1 GLY 63 H -0.09 0.38 -0.05 -0.55 8.43 8.12 1j23A1 GLY 63 HA2 -0.04 0.20 0.82 -0.51 4.01 4.47 1j23A1 GLY 63 HA3 -0.06 0.04 0.27 -0.51 4.01 3.74 1j23A1 LEU 64 H -0.28 0.33 -0.05 -0.55 8.37 7.82 1j23A1 LEU 64 HA -0.21 0.07 0.33 -0.75 4.35 3.78 1j23A1 LEU 64 HB2 -0.31 0.01 -0.09 -0.04 1.64 1.21 1j23A1 LEU 64 HB3 -0.79 0.01 0.02 -0.04 1.64 0.84 1j23A1 LEU 64 HG -0.42 0.01 -0.31 -0.04 1.64 0.88 1j23A1 LEU 64 HD13 -0.17 -0.00 -0.04 -0.04 0.93 0.68 1j23A1 LEU 64 HD23 -0.28 0.02 -0.09 -0.04 0.89 0.50 1j23A1 PHE 65 H -0.62 0.18 -0.16 -0.55 8.34 7.18 1j23A1 PHE 65 HA -0.41 0.08 0.41 -0.75 4.62 3.95 1j23A1 PHE 65 HB2 0.00 0.06 0.02 -0.04 3.15 3.19 1j23A1 PHE 65 HB3 0.03 0.06 0.02 -0.04 3.06 3.13 1j23A1 PHE 65 HD2 -0.16 0.05 -0.03 -0.04 7.28 7.10 1j23A1 PHE 65 HE2 0.04 0.04 0.01 -0.04 7.38 7.43 1j23A1 PHE 65 HZ 0.05 0.01 -0.01 -0.04 7.32 7.32 1j23A1 ASP 66 H 0.01 0.16 -0.32 -0.55 8.40 7.71 1j23A1 ASP 66 HA 0.05 0.08 0.43 -0.75 4.63 4.43 1j23A1 ASP 66 HB2 -0.01 0.12 0.12 -0.04 2.71 2.90 1j23A1 ASP 66 HB3 0.01 0.01 -0.01 -0.04 2.70 2.66 1j23A1 GLN 67 H -0.08 0.39 -0.22 -0.55 8.47 8.02 1j23A1 GLN 67 HA -0.03 0.03 0.40 -0.75 4.36 4.00 1j23A1 GLN 67 HB2 -0.11 0.16 0.16 -0.04 2.15 2.31 1j23A1 GLN 67 HB3 -0.07 -0.07 -0.02 -0.04 2.02 1.83 1j23A1 GLN 67 HG2 -0.05 -0.03 0.01 -0.04 2.40 2.29 1j23A1 GLN 67 HG3 -0.07 0.30 0.08 -0.04 2.39 2.66 1j23A1 GLN 67 HE21 -0.06 -0.05 -0.08 -0.04 6.97 6.74 1j23A1 GLN 67 HE22 -0.05 0.03 -0.07 -0.04 7.69 7.56 1j23A1 VAL 68 H -0.15 0.48 -0.12 -0.55 8.24 7.89 1j23A1 VAL 68 HA -0.08 0.01 0.41 -0.75 4.13 3.71 1j23A1 VAL 68 HB -0.53 0.06 0.11 -0.04 2.12 1.72 1j23A1 VAL 68 HG13 -0.18 0.01 -0.09 -0.04 0.97 0.67 1j23A1 VAL 68 HG23 -0.20 0.03 -0.02 -0.04 0.95 0.71 1j23A1 LYS 69 H -0.06 0.49 -0.21 -0.55 8.42 8.09 1j23A1 LYS 69 HA 0.12 0.06 0.39 -0.75 4.32 4.13 1j23A1 LYS 69 HB2 0.15 0.00 0.12 -0.04 1.87 2.10 1j23A1 LYS 69 HB3 0.05 0.12 0.22 -0.04 1.79 2.14 1j23A1 LYS 69 HG2 0.05 0.00 -0.30 -0.04 1.46 1.17 1j23A1 LYS 69 HG3 0.10 -0.01 0.00 -0.04 1.46 1.51 1j23A1 LYS 69 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 1j23A1 LYS 69 HD3 0.06 -0.01 0.01 -0.04 1.68 1.69 1j23A1 LYS 69 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1j23A1 LYS 69 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 1j23A1 ARG 70 H 0.01 0.49 -0.20 -0.55 8.46 8.21 1j23A1 ARG 70 HA 0.02 0.02 0.37 -0.75 4.34 4.00 1j23A1 ARG 70 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 1j23A1 ARG 70 HB3 0.00 0.08 0.11 -0.04 1.80 1.95 1j23A1 ARG 70 HG2 0.02 -0.03 -0.16 -0.04 1.67 1.45 1j23A1 ARG 70 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1j23A1 ARG 70 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 1j23A1 ARG 70 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1j23A1 LEU 71 H 0.01 0.42 -0.24 -0.55 8.37 8.02 1j23A1 LEU 71 HA 0.10 -0.05 0.38 -0.75 4.35 4.02 1j23A1 LEU 71 HB2 0.01 0.04 0.11 -0.04 1.64 1.77 1j23A1 LEU 71 HB3 0.03 0.15 0.09 -0.04 1.64 1.86 1j23A1 LEU 71 HG 0.07 0.04 -0.10 -0.04 1.64 1.62 1j23A1 LEU 71 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.80 1j23A1 LEU 71 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.70 1j23A1 LYS 72 H 0.06 0.59 -0.07 -0.55 8.42 8.45 1j23A1 LYS 72 HA 0.08 0.21 0.47 -0.75 4.32 4.32 1j23A1 LYS 72 HB2 0.10 0.04 0.14 -0.04 1.87 2.10 1j23A1 LYS 72 HB3 0.08 -0.02 0.02 -0.04 1.79 1.83 1j23A1 LYS 72 HG2 0.09 0.06 0.03 -0.04 1.46 1.60 1j23A1 LYS 72 HG3 0.09 0.01 0.05 -0.04 1.46 1.57 1j23A1 LYS 72 HD2 0.25 0.03 -0.01 -0.04 1.69 1.92 1j23A1 LYS 72 HD3 0.29 -0.12 -0.03 -0.04 1.68 1.77 1j23A1 LYS 72 HE2 0.10 -0.08 0.01 -0.04 2.99 2.98 1j23A1 LYS 72 HE3 0.09 0.07 0.05 -0.04 2.99 3.16 1j23A1 GLU 73 H 0.04 0.39 -0.26 -0.55 8.60 8.22 1j23A1 GLU 73 HA 0.01 0.06 0.47 -0.75 4.29 4.08 1j23A1 GLU 73 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 1j23A1 GLU 73 HB3 -0.00 -0.09 0.06 -0.04 1.99 1.92 1j23A1 GLU 73 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.27 1j23A1 GLU 73 HG3 0.04 0.45 0.07 -0.04 2.34 2.87 1j23A1 ALA 74 H 0.00 0.31 -0.42 -0.55 8.40 7.75 1j23A1 ALA 74 HA -0.20 0.07 0.73 -0.75 4.34 4.19 1j23A1 ALA 74 HB3 -0.14 -0.02 0.04 -0.04 1.41 1.24 1j23A1 TYR 75 H 0.07 0.51 0.01 -0.55 8.29 8.33 1j23A1 TYR 75 HA 0.01 0.13 0.84 -0.75 4.56 4.78 1j23A1 TYR 75 HB2 0.01 -0.00 -0.02 -0.04 3.06 3.00 1j23A1 TYR 75 HB3 0.01 0.13 -0.12 -0.04 2.98 2.96 1j23A1 TYR 75 HD2 0.00 0.06 -0.23 -0.04 7.15 6.94 1j23A1 TYR 75 HE2 -0.00 0.00 -0.15 -0.04 6.85 6.66 1j23A1 SER 76 H 0.10 0.10 0.20 -0.55 8.46 8.31 1j23A1 SER 76 HA 0.05 0.18 0.54 -0.75 4.49 4.51 1j23A1 SER 76 HB2 0.03 -0.01 0.11 -0.04 3.95 4.04 1j23A1 SER 76 HB3 0.03 -0.00 0.12 -0.04 3.93 4.04 1j23A1 ARG 77 H 0.11 0.41 -0.08 -0.55 8.46 8.34 1j23A1 ARG 77 HA 0.04 0.29 0.95 -0.75 4.34 4.87 1j23A1 ARG 77 HB2 0.03 -0.11 -0.09 -0.04 1.90 1.69 1j23A1 ARG 77 HB3 0.02 -0.01 0.08 -0.04 1.80 1.85 1j23A1 ARG 77 HG2 0.03 0.13 -0.11 -0.04 1.67 1.68 1j23A1 ARG 77 HG3 0.04 -0.12 -0.35 -0.04 1.67 1.20 1j23A1 ARG 77 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 1j23A1 ARG 77 HD3 0.02 -0.11 -0.10 -0.04 3.22 2.99 1j23A1 PRO 78 HA -0.02 0.05 0.66 -0.51 4.44 4.62 1j23A1 PRO 78 HB2 0.02 -0.09 -0.09 -0.04 2.28 2.08 1j23A1 PRO 78 HB3 0.09 0.06 -0.07 -0.04 2.02 2.06 1j23A1 PRO 78 HG2 0.04 -0.02 -0.02 -0.04 2.03 1.99 1j23A1 PRO 78 HG3 0.07 0.04 -0.11 -0.04 2.03 1.98 1j23A1 PRO 78 HD2 0.05 0.22 -0.03 -0.04 3.68 3.88 1j23A1 PRO 78 HD3 0.09 0.42 -0.33 -0.04 3.65 3.79 1j23A1 ILE 79 H -0.05 0.47 0.43 -0.55 8.25 8.55 1j23A1 ILE 79 HA -0.05 0.26 0.87 -0.75 4.18 4.51 1j23A1 ILE 79 HB -0.06 -0.11 0.05 -0.04 1.89 1.73 1j23A1 ILE 79 HG12 -0.03 0.08 -0.10 -0.04 1.49 1.39 1j23A1 ILE 79 HG13 -0.03 0.09 -0.53 -0.04 1.21 0.69 1j23A1 ILE 79 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.61 1j23A1 ILE 79 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.67 1j23A1 MET 80 H -0.10 0.84 0.28 -0.55 8.47 8.94 1j23A1 MET 80 HA -0.08 0.14 1.11 -0.75 4.52 4.93 1j23A1 MET 80 HB2 -0.12 0.16 0.12 -0.04 2.15 2.27 1j23A1 MET 80 HB3 -0.14 -0.08 -0.08 -0.04 2.03 1.70 1j23A1 MET 80 HG2 -0.07 -0.04 -0.04 -0.04 2.63 2.44 1j23A1 MET 80 HG3 -0.06 0.04 -0.21 -0.04 2.56 2.29 1j23A1 MET 80 HE3 -0.10 -0.02 -0.14 -0.04 2.10 1.80 1j23A1 ILE 81 H -0.10 0.65 0.29 -0.55 8.25 8.54 1j23A1 ILE 81 HA -0.26 0.41 1.05 -0.75 4.18 4.63 1j23A1 ILE 81 HB -0.08 -0.09 0.11 -0.04 1.89 1.78 1j23A1 ILE 81 HG12 -0.27 0.06 -0.15 -0.04 1.49 1.09 1j23A1 ILE 81 HG13 -0.13 -0.01 -0.30 -0.04 1.21 0.73 1j23A1 ILE 81 HG23 -0.11 -0.02 -0.25 -0.04 0.93 0.51 1j23A1 ILE 81 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.62 1j23A1 VAL 82 H -0.33 0.58 0.16 -0.55 8.24 8.10 1j23A1 VAL 82 HA -0.08 0.32 0.85 -0.75 4.13 4.47 1j23A1 VAL 82 HB -0.28 -0.01 0.07 -0.04 2.12 1.86 1j23A1 VAL 82 HG13 0.05 0.01 -0.24 -0.04 0.97 0.75 1j23A1 VAL 82 HG23 -0.18 0.00 -0.15 -0.04 0.95 0.58 1j23A1 GLU 83 H -0.01 0.61 0.25 -0.55 8.60 8.90 1j23A1 GLU 83 HA 0.04 0.29 0.85 -0.75 4.29 4.71 1j23A1 GLU 83 HB2 0.01 0.02 -0.16 -0.04 2.09 1.92 1j23A1 GLU 83 HB3 0.01 -0.08 -0.02 -0.04 1.99 1.87 1j23A1 GLU 83 HG2 0.03 0.04 -0.40 -0.04 2.34 1.97 1j23A1 GLU 83 HG3 0.03 -0.03 -0.41 -0.04 2.34 1.89 1j23A1 GLY 84 H 0.07 0.67 0.31 -0.55 8.43 8.93 1j23A1 GLY 84 HA2 0.04 0.08 0.43 -0.51 4.01 4.06 1j23A1 GLY 84 HA3 0.03 0.06 0.90 -0.51 4.01 4.50 1j23A1 SER 85 H 0.05 0.13 0.19 -0.55 8.46 8.28 1j23A1 SER 85 HA 0.07 0.09 0.60 -0.75 4.49 4.50 1j23A1 SER 85 HB2 0.08 0.02 0.14 -0.04 3.95 4.15 1j23A1 SER 85 HB3 0.06 0.06 0.17 -0.04 3.93 4.17 1j23A1 LEU 86 H -0.09 0.14 0.20 -0.55 8.37 8.07 1j23A1 LEU 86 HA -0.07 0.16 0.68 -0.75 4.35 4.37 1j23A1 LEU 86 HB2 -0.37 -0.01 0.07 -0.04 1.64 1.30 1j23A1 LEU 86 HB3 -0.22 0.00 0.10 -0.04 1.64 1.48 1j23A1 LEU 86 HG 0.02 0.07 -0.11 -0.04 1.64 1.58 1j23A1 LEU 86 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 1j23A1 LEU 86 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1j23A1 TYR 87 H 0.05 -0.01 -0.05 -0.55 8.29 7.72 1j23A1 TYR 87 HA -0.03 0.14 0.70 -0.75 4.56 4.62 1j23A1 TYR 87 HB2 -0.02 -0.00 0.06 -0.04 3.06 3.05 1j23A1 TYR 87 HB3 -0.03 0.04 0.04 -0.04 2.98 2.99 1j23A1 TYR 87 HD2 -0.04 -0.02 0.05 -0.04 7.15 7.09 1j23A1 TYR 87 HE2 -0.07 0.03 0.00 -0.04 6.85 6.76 1j23A1 GLY 88 H 0.10 0.16 0.10 -0.55 8.43 8.25 1j23A1 GLY 88 HA2 0.04 0.01 0.31 -0.51 4.01 3.86 1j23A1 GLY 88 HA3 0.05 0.15 0.56 -0.51 4.01 4.26 1j23A1 ILE 89 H 0.01 0.17 -0.45 -0.55 8.25 7.42 1j23A1 ILE 89 HA 0.00 0.11 0.74 -0.75 4.18 4.28 1j23A1 ILE 89 HB -0.02 0.07 0.12 -0.04 1.89 2.02 1j23A1 ILE 89 HG12 0.00 0.03 -0.40 -0.04 1.49 1.08 1j23A1 ILE 89 HG13 -0.01 -0.03 -0.10 -0.04 1.21 1.03 1j23A1 ILE 89 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.82 1j23A1 ILE 89 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 1j23A1 ARG 90 H 0.00 0.20 0.00 -0.55 8.46 8.11 1j23A1 ARG 90 HA -0.00 0.10 0.33 -0.75 4.34 4.01 1j23A1 ARG 90 HB2 0.00 0.06 0.12 -0.04 1.90 2.04 1j23A1 ARG 90 HB3 0.00 -0.32 0.24 -0.04 1.80 1.68 1j23A1 ARG 90 HG2 0.00 0.03 0.04 -0.04 1.67 1.71 1j23A1 ARG 90 HG3 -0.00 0.00 0.02 -0.04 1.67 1.65 1j23A1 ARG 90 HD2 0.01 -0.13 -0.26 -0.04 3.22 2.79 1j23A1 ARG 90 HD3 0.01 0.08 0.04 -0.04 3.22 3.31 1j23A1 ASN 91 H 0.01 0.12 0.09 -0.55 8.53 8.20 1j23A1 ASN 91 HA 0.01 0.00 0.32 -0.75 4.76 4.34 1j23A1 ASN 91 HB2 0.01 0.01 0.14 -0.04 2.88 3.00 1j23A1 ASN 91 HB3 0.01 -0.04 -0.03 -0.04 2.79 2.69 1j23A1 ASN 91 HD21 -0.00 -0.01 -0.21 -0.04 7.03 6.77 1j23A1 ASN 91 HD22 0.00 -0.07 -0.22 -0.04 7.74 7.42 1j23A1 VAL 92 H 0.01 0.14 -1.05 -0.55 8.24 6.79 1j23A1 VAL 92 HA 0.04 0.06 0.67 -0.75 4.13 4.15 1j23A1 VAL 92 HB -0.00 0.15 0.03 -0.04 2.12 2.26 1j23A1 VAL 92 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1j23A1 VAL 92 HG23 0.00 -0.01 -0.20 -0.04 0.95 0.71 1j23A1 HIS 93 H 0.13 0.15 0.10 -0.55 8.41 8.24 1j23A1 HIS 93 HA 0.01 0.16 0.48 -0.75 4.63 4.52 1j23A1 HIS 93 HB2 0.01 0.09 0.12 -0.04 3.26 3.44 1j23A1 HIS 93 HB3 0.01 -0.08 0.11 -0.04 3.20 3.20 1j23A1 HIS 93 HD2 0.01 0.04 0.03 -0.04 6.97 7.01 1j23A1 HIS 93 HE1 0.02 0.05 0.03 -0.04 7.75 7.80 1j23A1 PRO 94 HA -0.06 0.12 0.45 -0.51 4.44 4.44 1j23A1 PRO 94 HB2 -0.11 0.02 0.09 -0.04 2.28 2.24 1j23A1 PRO 94 HB3 -0.04 0.05 0.11 -0.04 2.02 2.10 1j23A1 PRO 94 HG2 -0.18 0.06 0.11 -0.04 2.03 1.98 1j23A1 PRO 94 HG3 -0.11 0.09 0.13 -0.04 2.03 2.10 1j23A1 PRO 94 HD2 -1.17 0.08 0.24 -0.04 3.68 2.79 1j23A1 PRO 94 HD3 -0.32 0.22 0.27 -0.04 3.65 3.77 1j23A1 ASN 95 H 0.52 0.15 -0.24 -0.55 8.53 8.41 1j23A1 ASN 95 HA 0.11 0.06 0.40 -0.75 4.76 4.58 1j23A1 ASN 95 HB2 0.26 -0.01 0.04 -0.04 2.88 3.13 1j23A1 ASN 95 HB3 0.08 0.06 -0.02 -0.04 2.79 2.87 1j23A1 ASN 95 HD21 0.11 0.04 0.01 -0.04 7.03 7.14 1j23A1 ASN 95 HD22 -0.00 0.02 0.01 -0.04 7.74 7.72 1j23A1 ALA 96 H 0.15 0.41 -0.35 -0.55 8.40 8.06 1j23A1 ALA 96 HA 0.07 0.08 0.47 -0.75 4.34 4.20 1j23A1 ALA 96 HB3 0.06 0.04 0.07 -0.04 1.41 1.53 1j23A1 ILE 97 H 0.03 0.30 -0.14 -0.55 8.25 7.88 1j23A1 ILE 97 HA 0.01 0.07 0.47 -0.75 4.18 3.97 1j23A1 ILE 97 HB -0.05 0.08 0.17 -0.04 1.89 2.06 1j23A1 ILE 97 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.38 1j23A1 ILE 97 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.16 1j23A1 ILE 97 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1j23A1 ILE 97 HD13 -0.07 0.01 0.03 -0.04 0.88 0.80 1j23A1 ARG 98 H 0.02 0.66 0.07 -0.55 8.46 8.66 1j23A1 ARG 98 HA 0.03 0.02 0.38 -0.75 4.34 4.02 1j23A1 ARG 98 HB2 0.05 0.01 0.11 -0.04 1.90 2.03 1j23A1 ARG 98 HB3 0.04 0.00 -0.00 -0.04 1.80 1.80 1j23A1 ARG 98 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1j23A1 ARG 98 HG3 0.01 0.23 0.05 -0.04 1.67 1.92 1j23A1 ARG 98 HD2 0.05 -0.06 -0.14 -0.04 3.22 3.03 1j23A1 ARG 98 HD3 0.04 0.03 -0.04 -0.04 3.22 3.21 1j23A1 GLY 99 H 0.06 0.62 -0.23 -0.55 8.43 8.33 1j23A1 GLY 99 HA2 0.07 0.01 0.39 -0.51 4.01 3.97 1j23A1 GLY 99 HA3 0.08 0.11 0.30 -0.51 4.01 4.00 1j23A1 ALA 100 H 0.09 0.42 -0.27 -0.55 8.40 8.09 1j23A1 ALA 100 HA 0.28 0.01 0.45 -0.75 4.34 4.33 1j23A1 ALA 100 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1j23A1 ILE 101 H 0.08 0.59 -0.10 -0.55 8.25 8.27 1j23A1 ILE 101 HA 0.09 0.00 0.37 -0.75 4.18 3.90 1j23A1 ILE 101 HB 0.09 0.10 0.18 -0.04 1.89 2.22 1j23A1 ILE 101 HG12 0.19 -0.03 0.01 -0.04 1.49 1.61 1j23A1 ILE 101 HG13 0.08 0.12 0.06 -0.04 1.21 1.43 1j23A1 ILE 101 HG23 0.18 -0.01 -0.13 -0.04 0.93 0.93 1j23A1 ILE 101 HD13 0.12 -0.03 -0.07 -0.04 0.88 0.86 1j23A1 ALA 102 H 0.09 0.63 -0.08 -0.55 8.40 8.50 1j23A1 ALA 102 HA 0.08 0.01 0.42 -0.75 4.34 4.10 1j23A1 ALA 102 HB3 0.06 0.02 0.09 -0.04 1.41 1.55 1j23A1 ALA 103 H 0.15 0.55 -0.20 -0.55 8.40 8.35 1j23A1 ALA 103 HA 0.11 -0.02 0.44 -0.75 4.34 4.12 1j23A1 ALA 103 HB3 0.23 0.03 0.13 -0.04 1.41 1.75 1j23A1 VAL 104 H 0.21 0.60 -0.06 -0.55 8.24 8.44 1j23A1 VAL 104 HA 0.30 -0.02 0.42 -0.75 4.13 4.07 1j23A1 VAL 104 HB 0.06 0.06 0.12 -0.04 2.12 2.32 1j23A1 VAL 104 HG13 -0.01 0.04 -0.13 -0.04 0.97 0.83 1j23A1 VAL 104 HG23 0.02 0.03 -0.00 -0.04 0.95 0.96 1j23A1 THR 105 H 0.11 0.53 -0.04 -0.55 8.28 8.32 1j23A1 THR 105 HA 0.07 0.26 0.37 -0.75 4.39 4.34 1j23A1 THR 105 HB 0.06 -0.05 -0.03 -0.04 4.32 4.26 1j23A1 THR 105 HG23 0.05 0.01 0.09 -0.04 1.22 1.32 1j23A1 VAL 106 H 0.09 0.57 -0.00 -0.55 8.24 8.35 1j23A1 VAL 106 HA 0.04 0.17 0.76 -0.75 4.13 4.34 1j23A1 VAL 106 HB 0.04 0.08 0.12 -0.04 2.12 2.32 1j23A1 VAL 106 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1j23A1 VAL 106 HG23 0.04 -0.03 0.01 -0.04 0.95 0.93 1j23A1 ASP 107 H 0.07 0.30 0.11 -0.55 8.40 8.34 1j23A1 ASP 107 HA -0.07 0.08 0.60 -0.75 4.63 4.49 1j23A1 ASP 107 HB2 -0.05 -0.10 0.15 -0.04 2.71 2.67 1j23A1 ASP 107 HB3 -0.01 0.21 0.28 -0.04 2.70 3.15 1j23A1 PHE 108 H 0.27 0.46 0.15 -0.55 8.34 8.67 1j23A1 PHE 108 HA 0.01 0.06 0.48 -0.75 4.62 4.42 1j23A1 PHE 108 HB2 0.05 0.12 0.23 -0.04 3.15 3.51 1j23A1 PHE 108 HB3 0.04 -0.00 0.04 -0.04 3.06 3.09 1j23A1 PHE 108 HD2 0.05 0.12 -0.13 -0.04 7.28 7.27 1j23A1 PHE 108 HE2 -0.12 -0.03 -0.05 -0.04 7.38 7.14 1j23A1 PHE 108 HZ -0.05 -0.05 -0.03 -0.04 7.32 7.14 1j23A1 GLY 109 H 0.11 -0.01 -0.73 -0.55 8.43 7.25 1j23A1 GLY 109 HA2 0.06 0.17 0.17 -0.51 4.01 3.90 1j23A1 GLY 109 HA3 0.05 0.03 0.32 -0.51 4.01 3.90 1j23A1 VAL 110 H 0.12 0.46 -0.13 -0.55 8.24 8.14 1j23A1 VAL 110 HA 0.04 0.31 0.86 -0.75 4.13 4.58 1j23A1 VAL 110 HB 0.04 -0.12 -0.03 -0.04 2.12 1.97 1j23A1 VAL 110 HG13 -0.01 0.02 -0.29 -0.04 0.97 0.65 1j23A1 VAL 110 HG23 0.09 0.04 -0.18 -0.04 0.95 0.85 1j23A1 PRO 111 HA -0.01 -0.01 0.43 -0.51 4.44 4.34 1j23A1 PRO 111 HB2 -0.05 -0.07 0.10 -0.04 2.28 2.21 1j23A1 PRO 111 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 1j23A1 PRO 111 HG2 -0.01 0.03 0.07 -0.04 2.03 2.09 1j23A1 PRO 111 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1j23A1 PRO 111 HD2 -0.01 0.35 0.34 -0.04 3.68 4.32 1j23A1 PRO 111 HD3 0.02 0.43 0.26 -0.04 3.65 4.32 1j23A1 ILE 112 H -0.07 0.15 0.11 -0.55 8.25 7.89 1j23A1 ILE 112 HA -0.23 0.32 1.05 -0.75 4.18 4.56 1j23A1 ILE 112 HB -0.12 -0.03 0.20 -0.04 1.89 1.90 1j23A1 ILE 112 HG12 -0.13 0.00 -0.08 -0.04 1.49 1.23 1j23A1 ILE 112 HG13 -0.05 0.22 -0.23 -0.04 1.21 1.11 1j23A1 ILE 112 HG23 -0.70 -0.04 -0.14 -0.04 0.93 0.01 1j23A1 ILE 112 HD13 -0.03 -0.02 -0.01 -0.04 0.88 0.78 1j23A1 ILE 113 H -0.30 0.49 0.15 -0.55 8.25 8.03 1j23A1 ILE 113 HA -0.23 0.08 0.67 -0.75 4.18 3.95 1j23A1 ILE 113 HB -0.43 -0.01 0.04 -0.04 1.89 1.45 1j23A1 ILE 113 HG12 -0.17 0.02 -0.05 -0.04 1.49 1.25 1j23A1 ILE 113 HG13 -0.19 -0.02 -0.14 -0.04 1.21 0.82 1j23A1 ILE 113 HG23 -0.99 -0.01 -0.18 -0.04 0.93 -0.30 1j23A1 ILE 113 HD13 -0.23 0.01 -0.08 -0.04 0.88 0.54 1j23A1 PHE 114 H 0.10 0.16 0.20 -0.55 8.34 8.24 1j23A1 PHE 114 HA -0.05 0.26 0.97 -0.75 4.62 5.05 1j23A1 PHE 114 HB2 0.01 -0.04 0.15 -0.04 3.15 3.23 1j23A1 PHE 114 HB3 0.01 0.02 0.02 -0.04 3.06 3.07 1j23A1 PHE 114 HD2 -0.02 0.00 0.06 -0.04 7.28 7.28 1j23A1 PHE 114 HE2 -0.03 -0.01 0.01 -0.04 7.38 7.31 1j23A1 PHE 114 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 1j23A1 SER 115 H 0.06 0.76 0.30 -0.55 8.46 9.04 1j23A1 SER 115 HA 0.18 0.16 0.84 -0.75 4.49 4.91 1j23A1 SER 115 HB2 0.09 0.10 -0.23 -0.04 3.95 3.87 1j23A1 SER 115 HB3 0.04 0.01 -0.13 -0.04 3.93 3.81 1j23A1 SER 116 H 0.10 0.15 0.16 -0.55 8.46 8.33 1j23A1 SER 116 HA 0.07 0.13 0.75 -0.75 4.49 4.68 1j23A1 SER 116 HB2 0.05 0.03 0.09 -0.04 3.95 4.08 1j23A1 SER 116 HB3 0.07 0.07 0.05 -0.04 3.93 4.08 1j23A1 THR 117 H 0.06 0.08 0.08 -0.55 8.28 7.94 1j23A1 THR 117 HA 0.03 0.29 0.74 -0.75 4.39 4.70 1j23A1 THR 117 HB 0.02 0.06 0.14 -0.04 4.32 4.49 1j23A1 THR 117 HG23 0.02 0.04 -0.22 -0.04 1.22 1.02 1j23A1 PRO 118 HA 0.02 0.11 0.43 -0.51 4.44 4.49 1j23A1 PRO 118 HB2 0.01 -0.02 -0.15 -0.04 2.28 2.09 1j23A1 PRO 118 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 1j23A1 PRO 118 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1j23A1 PRO 118 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 1j23A1 PRO 118 HD2 0.02 0.17 0.25 -0.04 3.68 4.07 1j23A1 PRO 118 HD3 0.02 0.19 0.13 -0.04 3.65 3.94 1j23A1 GLU 119 H 0.01 0.15 -0.22 -0.55 8.60 7.98 1j23A1 GLU 119 HA -0.01 0.17 0.41 -0.75 4.29 4.10 1j23A1 GLU 119 HB2 -0.00 -0.07 0.03 -0.04 2.09 2.01 1j23A1 GLU 119 HB3 -0.02 0.11 -0.03 -0.04 1.99 2.00 1j23A1 GLU 119 HG2 -0.01 0.09 0.01 -0.04 2.34 2.38 1j23A1 GLU 119 HG3 -0.01 0.08 0.01 -0.04 2.34 2.38 1j23A1 GLU 120 H 0.02 0.02 -0.27 -0.55 8.60 7.83 1j23A1 GLU 120 HA -0.00 0.16 0.43 -0.75 4.29 4.13 1j23A1 GLU 120 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 1j23A1 GLU 120 HB3 0.08 -0.15 0.16 -0.04 1.99 2.03 1j23A1 GLU 120 HG2 0.25 0.05 -0.11 -0.04 2.34 2.49 1j23A1 GLU 120 HG3 0.00 0.08 0.07 -0.04 2.34 2.45 1j23A1 THR 121 H 0.04 0.35 -0.25 -0.55 8.28 7.88 1j23A1 THR 121 HA 0.10 0.07 0.35 -0.75 4.39 4.16 1j23A1 THR 121 HB -0.01 0.09 0.12 -0.04 4.32 4.49 1j23A1 THR 121 HG23 -0.07 0.00 -0.14 -0.04 1.22 0.97 1j23A1 ALA 122 H -0.02 0.44 -0.24 -0.55 8.40 8.04 1j23A1 ALA 122 HA -0.11 0.02 0.37 -0.75 4.34 3.86 1j23A1 ALA 122 HB3 -0.05 0.04 0.10 -0.04 1.41 1.47 1j23A1 GLN 123 H -0.01 0.39 -0.21 -0.55 8.47 8.10 1j23A1 GLN 123 HA 0.03 0.07 0.37 -0.75 4.36 4.07 1j23A1 GLN 123 HB2 -0.08 0.05 0.13 -0.04 2.15 2.21 1j23A1 GLN 123 HB3 -0.07 -0.00 0.02 -0.04 2.02 1.93 1j23A1 GLN 123 HG2 -0.05 0.24 0.07 -0.04 2.40 2.62 1j23A1 GLN 123 HG3 -0.06 -0.09 -0.03 -0.04 2.39 2.18 1j23A1 GLN 123 HE21 -0.12 0.05 -0.01 -0.04 6.97 6.85 1j23A1 GLN 123 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 1j23A1 TYR 124 H 0.11 0.46 -0.27 -0.55 8.29 8.04 1j23A1 TYR 124 HA 0.01 0.04 0.44 -0.75 4.56 4.30 1j23A1 TYR 124 HB2 -0.03 0.08 0.14 -0.04 3.06 3.21 1j23A1 TYR 124 HB3 -0.03 -0.01 -0.11 -0.04 2.98 2.79 1j23A1 TYR 124 HD2 -0.00 -0.00 -0.08 -0.04 7.15 7.02 1j23A1 TYR 124 HE2 0.02 0.02 -0.04 -0.04 6.85 6.82 1j23A1 ILE 125 H 0.05 0.52 -0.11 -0.55 8.25 8.16 1j23A1 ILE 125 HA -0.00 -0.00 0.30 -0.75 4.18 3.72 1j23A1 ILE 125 HB -0.10 0.10 0.09 -0.04 1.89 1.94 1j23A1 ILE 125 HG12 -0.18 -0.04 -0.06 -0.04 1.49 1.16 1j23A1 ILE 125 HG13 -0.13 0.13 0.02 -0.04 1.21 1.19 1j23A1 ILE 125 HG23 -0.10 -0.00 -0.20 -0.04 0.93 0.58 1j23A1 ILE 125 HD13 -0.83 -0.04 -0.17 -0.04 0.88 -0.20 1j23A1 PHE 126 H 0.16 0.60 -0.26 -0.55 8.34 8.28 1j23A1 PHE 126 HA -0.02 0.04 0.36 -0.75 4.62 4.24 1j23A1 PHE 126 HB2 -0.03 -0.01 0.04 -0.04 3.15 3.10 1j23A1 PHE 126 HB3 -0.04 0.06 0.15 -0.04 3.06 3.19 1j23A1 PHE 126 HD2 -0.03 -0.01 -0.05 -0.04 7.28 7.15 1j23A1 PHE 126 HE2 -0.02 0.05 -0.05 -0.04 7.38 7.32 1j23A1 PHE 126 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 1j23A1 LEU 127 H 0.09 0.55 -0.06 -0.55 8.37 8.41 1j23A1 LEU 127 HA -0.36 0.04 0.38 -0.75 4.35 3.65 1j23A1 LEU 127 HB2 -0.05 -0.04 0.09 -0.04 1.64 1.59 1j23A1 LEU 127 HB3 0.02 0.04 0.13 -0.04 1.64 1.79 1j23A1 LEU 127 HG 0.04 0.16 0.13 -0.04 1.64 1.93 1j23A1 LEU 127 HD13 0.02 -0.02 -0.22 -0.04 0.93 0.67 1j23A1 LEU 127 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 1j23A1 ILE 128 H -0.01 0.53 -0.29 -0.55 8.25 7.93 1j23A1 ILE 128 HA -0.03 0.03 0.47 -0.75 4.18 3.90 1j23A1 ILE 128 HB 0.00 0.08 0.09 -0.04 1.89 2.02 1j23A1 ILE 128 HG12 0.04 -0.03 -0.03 -0.04 1.49 1.42 1j23A1 ILE 128 HG13 0.09 0.07 0.02 -0.04 1.21 1.34 1j23A1 ILE 128 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.71 1j23A1 ILE 128 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.69 1j23A1 ALA 129 H -0.07 0.62 -0.08 -0.55 8.40 8.32 1j23A1 ALA 129 HA -0.04 -0.01 0.40 -0.75 4.34 3.93 1j23A1 ALA 129 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1j23A1 LYS 130 H -0.29 0.57 -0.18 -0.55 8.42 7.96 1j23A1 LYS 130 HA -0.16 0.05 0.44 -0.75 4.32 3.89 1j23A1 LYS 130 HB2 -0.65 0.08 0.09 -0.04 1.87 1.35 1j23A1 LYS 130 HB3 -0.34 0.05 0.11 -0.04 1.79 1.57 1j23A1 LYS 130 HG2 -0.14 -0.04 -0.15 -0.04 1.46 1.09 1j23A1 LYS 130 HG3 -0.16 0.02 0.04 -0.04 1.46 1.32 1j23A1 LYS 130 HD2 -0.31 0.03 -0.02 -0.04 1.69 1.36 1j23A1 LYS 130 HD3 -0.23 -0.03 -0.02 -0.04 1.68 1.36 1j23A1 LYS 130 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.84 1j23A1 LYS 130 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.93 1j23A1 ARG 131 H -0.12 0.45 -0.20 -0.55 8.46 8.05 1j23A1 ARG 131 HA -0.06 -0.00 0.43 -0.75 4.34 3.96 1j23A1 ARG 131 HB2 -0.04 0.15 0.18 -0.04 1.90 2.14 1j23A1 ARG 131 HB3 -0.03 -0.07 0.03 -0.04 1.80 1.69 1j23A1 ARG 131 HG2 -0.04 -0.06 0.04 -0.04 1.67 1.57 1j23A1 ARG 131 HG3 -0.07 0.14 0.11 -0.04 1.67 1.80 1j23A1 ARG 131 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.16 1j23A1 ARG 131 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 1j23A1 GLU 132 H -0.05 0.41 -0.30 -0.55 8.60 8.11 1j23A1 GLU 132 HA -0.02 -0.03 0.45 -0.75 4.29 3.93 1j23A1 GLU 132 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.03 1j23A1 GLU 132 HB3 -0.03 0.21 0.22 -0.04 1.99 2.34 1j23A1 GLU 132 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.18 1j23A1 GLU 132 HG3 -0.01 0.08 -0.25 -0.04 2.34 2.12 1j23A1 GLN 133 H -0.05 0.53 -0.02 -0.55 8.47 8.40 1j23A1 GLN 133 HA -0.02 -0.00 0.41 -0.75 4.36 4.00 1j23A1 GLN 133 HB2 -0.03 -0.07 0.16 -0.04 2.15 2.18 1j23A1 GLN 133 HB3 -0.05 0.09 0.22 -0.04 2.02 2.24 1j23A1 GLN 133 HG2 -0.02 0.02 -0.28 -0.04 2.40 2.08 1j23A1 GLN 133 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 1j23A1 GLN 133 HE21 -0.01 0.04 0.01 -0.04 6.97 6.97 1j23A1 GLN 133 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1j23A1 GLU 134 H -0.04 0.38 -0.25 -0.55 8.60 8.14 1j23A1 GLU 134 HA -0.02 -0.01 0.48 -0.75 4.29 3.99 1j23A1 GLU 134 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 1j23A1 GLU 134 HB3 -0.02 -0.11 0.04 -0.04 1.99 1.86 1j23A1 GLU 134 HG2 -0.03 -0.08 0.02 -0.04 2.34 2.21 1j23A1 GLU 134 HG3 -0.05 0.53 0.15 -0.04 2.34 2.93 1j23A1 GLU 135 H -0.02 0.42 -0.27 -0.55 8.60 8.18 1j23A1 GLU 135 HA -0.01 -0.02 0.24 -0.75 4.29 3.74 1j23A1 GLU 135 HB2 -0.01 0.08 0.13 -0.04 2.09 2.24 1j23A1 GLU 135 HB3 -0.01 0.14 0.19 -0.04 1.99 2.27 1j23A1 GLU 135 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.33 1j23A1 GLU 135 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.29