============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 6 1.000 19.225 56.078 14.400 -99.200 -91.000 PHE 25 1.000 22.722 52.900 2.308 -99.200 -91.000 PHE 30 1.000 22.670 43.148 -9.246 -99.200 -91.000 HIS 31 0.900 29.396 41.284 -6.411 -99.200 -91.000 PHE 33 1.000 27.227 35.404 -12.828 -99.200 -91.000 PHE 42 1.000 28.624 45.828 11.350 -99.200 -91.000 PHE 56 1.000 20.616 53.854 8.028 -99.200 -91.000 TRP 59 1.040 24.271 43.059 12.848 -99.200 -91.000 TRP6 59 1.020 26.153 41.627 12.694 -99.200 -91.000 TYR 67 0.840 21.401 29.819 7.652 -99.200 -91.000 HIS 68 0.900 11.585 32.211 11.410 -99.200 -91.000 TYR 74 0.840 22.837 37.771 13.326 -99.200 -91.000 TYR 75 0.840 13.922 39.886 15.435 -99.200 -91.000 TYR 85 0.840 7.335 42.730 -1.961 -99.200 -91.000 PHE 93 1.000 3.023 41.515 -0.241 -99.200 -91.000 TRP 99 1.040 11.196 37.163 7.349 -99.200 -91.000 TRP6 99 1.020 12.417 36.400 9.222 -99.200 -91.000 PHE 130 1.000 3.566 51.377 -5.558 -99.200 -91.000 TYR 136 0.840 1.618 43.952 5.098 -99.200 -91.000 PHE 144 1.000 5.787 49.074 -1.582 -99.200 -91.000 PHE 159 1.000 19.665 50.890 3.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mjhA1 ASN 16 HA 0.00 0.21 0.32 -0.75 4.76 4.54 3mjhA1 ASN 16 HB2 -0.00 -0.07 0.01 -0.04 2.88 2.77 3mjhA1 ASN 16 HB3 -0.00 -0.03 0.08 -0.04 2.79 2.79 3mjhA1 ASN 16 HD21 -0.00 -0.04 0.01 -0.04 7.03 6.95 3mjhA1 ASN 16 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 3mjhA1 LYS 17 H -0.00 0.34 0.33 -0.55 8.42 8.54 3mjhA1 LYS 17 HA -0.01 0.05 0.50 -0.75 4.32 4.11 3mjhA1 LYS 17 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.90 3mjhA1 LYS 17 HB3 -0.00 0.17 -0.10 -0.04 1.79 1.82 3mjhA1 LYS 17 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.25 3mjhA1 LYS 17 HG3 -0.00 -0.03 -0.31 -0.04 1.46 1.08 3mjhA1 LYS 17 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 3mjhA1 LYS 17 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.54 3mjhA1 LYS 17 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.85 3mjhA1 LYS 17 HE3 0.02 0.06 -0.09 -0.04 2.99 2.94 3mjhA1 ILE 18 H -0.03 0.21 0.19 -0.55 8.25 8.08 3mjhA1 ILE 18 HA -0.03 0.30 1.10 -0.75 4.18 4.79 3mjhA1 ILE 18 HB -0.04 -0.03 0.12 -0.04 1.89 1.91 3mjhA1 ILE 18 HG12 -0.02 0.04 -0.08 -0.04 1.49 1.38 3mjhA1 ILE 18 HG13 -0.02 -0.08 -0.18 -0.04 1.21 0.88 3mjhA1 ILE 18 HG23 -0.05 -0.00 -0.16 -0.04 0.93 0.67 3mjhA1 ILE 18 HD13 -0.02 -0.00 -0.04 -0.04 0.88 0.77 3mjhA1 CYS 19 H -0.06 0.68 0.35 -0.55 8.50 8.93 3mjhA1 CYS 19 HA -0.20 0.13 0.95 -0.75 4.58 4.71 3mjhA1 CYS 19 HB2 0.04 -0.04 0.07 -0.04 2.97 3.00 3mjhA1 CYS 19 HB3 -0.35 0.10 0.01 -0.04 2.97 2.68 3mjhA1 GLN 20 H -0.37 0.19 0.18 -0.55 8.47 7.93 3mjhA1 GLN 20 HA -0.18 0.30 1.05 -0.75 4.36 4.77 3mjhA1 GLN 20 HB2 -0.15 -0.02 0.11 -0.04 2.15 2.06 3mjhA1 GLN 20 HB3 -0.05 -0.00 0.01 -0.04 2.02 1.93 3mjhA1 GLN 20 HG2 -0.06 0.01 -0.06 -0.04 2.40 2.25 3mjhA1 GLN 20 HG3 -0.10 -0.03 -0.16 -0.04 2.39 2.05 3mjhA1 GLN 20 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 3mjhA1 GLN 20 HE22 -0.06 0.03 -0.02 -0.04 7.69 7.60 3mjhA1 PHE 21 H 0.07 0.65 0.36 -0.55 8.34 8.87 3mjhA1 PHE 21 HA 0.10 0.15 0.81 -0.75 4.62 4.92 3mjhA1 PHE 21 HB2 0.16 -0.06 -0.07 -0.04 3.15 3.13 3mjhA1 PHE 21 HB3 0.17 0.01 -0.07 -0.04 3.06 3.13 3mjhA1 PHE 21 HD2 -0.06 -0.05 -0.13 -0.04 7.28 7.00 3mjhA1 PHE 21 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.23 3mjhA1 PHE 21 HZ 0.00 0.29 -0.10 -0.04 7.32 7.47 3mjhA1 LYS 22 H 0.28 0.20 0.23 -0.55 8.42 8.57 3mjhA1 LYS 22 HA 0.31 0.22 0.98 -0.75 4.32 5.07 3mjhA1 LYS 22 HB2 0.27 -0.01 0.15 -0.04 1.87 2.24 3mjhA1 LYS 22 HB3 0.26 0.00 0.22 -0.04 1.79 2.23 3mjhA1 LYS 22 HG2 0.41 -0.01 -0.14 -0.04 1.46 1.68 3mjhA1 LYS 22 HG3 0.52 0.07 0.11 -0.04 1.46 2.12 3mjhA1 LYS 22 HD2 0.68 -0.06 -0.03 -0.04 1.69 2.24 3mjhA1 LYS 22 HD3 0.35 -0.07 -0.02 -0.04 1.68 1.90 3mjhA1 LYS 22 HE2 0.20 -0.06 -0.38 -0.04 2.99 2.71 3mjhA1 LYS 22 HE3 0.23 0.16 -0.11 -0.04 2.99 3.22 3mjhA1 LEU 23 H 0.27 0.79 0.43 -0.55 8.37 9.32 3mjhA1 LEU 23 HA 0.17 0.33 0.97 -0.75 4.35 5.07 3mjhA1 LEU 23 HB2 0.22 0.03 -0.18 -0.04 1.64 1.67 3mjhA1 LEU 23 HB3 0.14 -0.06 -0.05 -0.04 1.64 1.62 3mjhA1 LEU 23 HG -0.02 0.05 -0.29 -0.04 1.64 1.33 3mjhA1 LEU 23 HD13 -0.38 -0.00 -0.20 -0.04 0.93 0.31 3mjhA1 LEU 23 HD23 0.02 -0.04 -0.47 -0.04 0.89 0.36 3mjhA1 VAL 24 H 0.10 0.55 0.33 -0.55 8.24 8.68 3mjhA1 VAL 24 HA 0.19 0.20 1.11 -0.75 4.13 4.89 3mjhA1 VAL 24 HB 0.26 0.14 -0.07 -0.04 2.12 2.41 3mjhA1 VAL 24 HG13 0.13 0.01 0.03 -0.04 0.97 1.10 3mjhA1 VAL 24 HG23 0.14 -0.01 -0.12 -0.04 0.95 0.91 3mjhA1 LEU 25 H 0.04 0.63 0.37 -0.55 8.37 8.86 3mjhA1 LEU 25 HA -0.08 0.27 1.02 -0.75 4.35 4.81 3mjhA1 LEU 25 HB2 -0.02 -0.08 0.24 -0.04 1.64 1.74 3mjhA1 LEU 25 HB3 -0.06 -0.08 0.01 -0.04 1.64 1.47 3mjhA1 LEU 25 HG -0.01 0.04 -0.18 -0.04 1.64 1.45 3mjhA1 LEU 25 HD13 0.04 0.00 -0.18 -0.04 0.93 0.75 3mjhA1 LEU 25 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 3mjhA1 LEU 26 H -0.19 0.72 0.43 -0.55 8.37 8.78 3mjhA1 LEU 26 HA -0.52 0.15 0.87 -0.75 4.35 4.09 3mjhA1 LEU 26 HB2 -0.51 -0.00 0.01 -0.04 1.64 1.10 3mjhA1 LEU 26 HB3 -1.77 -0.02 0.03 -0.04 1.64 -0.16 3mjhA1 LEU 26 HG -0.21 -0.04 -0.52 -0.04 1.64 0.83 3mjhA1 LEU 26 HD13 -0.12 0.02 -0.14 -0.04 0.93 0.64 3mjhA1 LEU 26 HD23 -0.49 0.03 -0.06 -0.04 0.89 0.33 3mjhA1 GLY 27 H -0.58 0.29 0.16 -0.55 8.43 7.76 3mjhA1 GLY 27 HA2 0.06 0.05 0.30 -0.51 4.01 3.91 3mjhA1 GLY 27 HA3 -0.02 0.20 0.80 -0.51 4.01 4.48 3mjhA1 GLU 28 H 0.21 0.19 0.18 -0.55 8.60 8.64 3mjhA1 GLU 28 HA 0.22 0.13 0.36 -0.75 4.29 4.25 3mjhA1 GLU 28 HB2 0.16 0.03 0.18 -0.04 2.09 2.42 3mjhA1 GLU 28 HB3 0.14 -0.05 0.15 -0.04 1.99 2.18 3mjhA1 GLU 28 HG2 0.10 0.22 -0.09 -0.04 2.34 2.53 3mjhA1 GLU 28 HG3 0.10 -0.04 0.09 -0.04 2.34 2.45 3mjhA1 SER 29 H 0.12 0.15 0.04 -0.55 8.46 8.23 3mjhA1 SER 29 HA 0.07 -0.05 0.51 -0.75 4.49 4.27 3mjhA1 SER 29 HB2 0.11 -0.05 0.07 -0.04 3.95 4.04 3mjhA1 SER 29 HB3 0.09 0.07 0.07 -0.04 3.93 4.11 3mjhA1 ALA 30 H 0.05 0.06 0.20 -0.55 8.40 8.17 3mjhA1 ALA 30 HA 0.05 -0.01 0.31 -0.75 4.34 3.94 3mjhA1 ALA 30 HB3 0.06 0.09 -0.01 -0.04 1.41 1.50 3mjhA1 VAL 31 H 0.06 0.37 -0.39 -0.55 8.24 7.74 3mjhA1 VAL 31 HA 0.06 0.12 0.41 -0.75 4.13 3.97 3mjhA1 VAL 31 HB 0.06 -0.05 -0.40 -0.04 2.12 1.70 3mjhA1 VAL 31 HG13 0.12 0.04 -0.08 -0.04 0.97 1.01 3mjhA1 VAL 31 HG23 0.05 0.11 -0.22 -0.04 0.95 0.86 3mjhA1 GLY 32 H 0.04 -0.08 -0.20 -0.55 8.43 7.65 3mjhA1 GLY 32 HA2 0.06 0.03 0.14 -0.51 4.01 3.74 3mjhA1 GLY 32 HA3 0.05 0.21 0.78 -0.51 4.01 4.55 3mjhA1 LYS 33 H 0.02 0.06 0.02 -0.55 8.42 7.96 3mjhA1 LYS 33 HA -0.00 0.15 0.29 -0.75 4.32 4.00 3mjhA1 LYS 33 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.81 3mjhA1 LYS 33 HB3 -0.03 0.12 -0.09 -0.04 1.79 1.75 3mjhA1 LYS 33 HG2 -0.04 0.07 -0.16 -0.04 1.46 1.28 3mjhA1 LYS 33 HG3 -0.01 -0.15 -0.11 -0.04 1.46 1.14 3mjhA1 LYS 33 HD2 -0.11 0.08 -0.44 -0.04 1.69 1.18 3mjhA1 LYS 33 HD3 -0.11 0.01 -0.58 -0.04 1.68 0.96 3mjhA1 LYS 33 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.83 3mjhA1 LYS 33 HE3 -0.08 0.18 -0.13 -0.04 2.99 2.91 3mjhA1 SER 34 H 0.01 0.05 -0.08 -0.55 8.46 7.90 3mjhA1 SER 34 HA 0.01 0.18 0.44 -0.75 4.49 4.36 3mjhA1 SER 34 HB2 0.01 -0.04 -0.04 -0.04 3.95 3.84 3mjhA1 SER 34 HB3 0.01 0.10 -0.03 -0.04 3.93 3.96 3mjhA1 SER 35 H 0.05 -0.03 -0.44 -0.55 8.46 7.49 3mjhA1 SER 35 HA 0.05 0.12 0.48 -0.75 4.49 4.38 3mjhA1 SER 35 HB2 0.17 0.03 0.05 -0.04 3.95 4.16 3mjhA1 SER 35 HB3 0.42 0.01 -0.03 -0.04 3.93 4.29 3mjhA1 LEU 36 H 0.06 0.58 -0.09 -0.55 8.37 8.37 3mjhA1 LEU 36 HA 0.07 -0.05 0.38 -0.75 4.35 4.00 3mjhA1 LEU 36 HB2 0.03 0.16 0.16 -0.04 1.64 1.95 3mjhA1 LEU 36 HB3 0.07 0.11 -0.06 -0.04 1.64 1.72 3mjhA1 LEU 36 HG -0.01 -0.16 -0.05 -0.04 1.64 1.37 3mjhA1 LEU 36 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.69 3mjhA1 LEU 36 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 3mjhA1 VAL 37 H 0.07 0.43 -0.22 -0.55 8.24 7.96 3mjhA1 VAL 37 HA 0.14 0.08 0.39 -0.75 4.13 3.98 3mjhA1 VAL 37 HB 0.09 0.02 -0.01 -0.04 2.12 2.18 3mjhA1 VAL 37 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.93 3mjhA1 VAL 37 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 3mjhA1 LEU 38 H 0.02 0.47 -0.20 -0.55 8.37 8.11 3mjhA1 LEU 38 HA -0.05 0.03 0.45 -0.75 4.35 4.03 3mjhA1 LEU 38 HB2 -0.04 0.03 0.09 -0.04 1.64 1.68 3mjhA1 LEU 38 HB3 -0.04 0.06 0.10 -0.04 1.64 1.72 3mjhA1 LEU 38 HG -0.12 -0.01 -0.27 -0.04 1.64 1.20 3mjhA1 LEU 38 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.82 3mjhA1 LEU 38 HD23 -0.42 -0.03 -0.23 -0.04 0.89 0.17 3mjhA1 ARG 39 H 0.05 0.46 -0.24 -0.55 8.46 8.19 3mjhA1 ARG 39 HA 0.01 0.10 0.48 -0.75 4.34 4.17 3mjhA1 ARG 39 HB2 0.07 0.07 0.17 -0.04 1.90 2.17 3mjhA1 ARG 39 HB3 0.08 0.04 0.17 -0.04 1.80 2.05 3mjhA1 ARG 39 HG2 0.03 -0.17 -0.03 -0.04 1.67 1.46 3mjhA1 ARG 39 HG3 0.02 -0.02 -0.07 -0.04 1.67 1.56 3mjhA1 ARG 39 HD2 -0.01 0.23 0.03 -0.04 3.22 3.43 3mjhA1 ARG 39 HD3 -0.06 -0.18 -0.10 -0.04 3.22 2.84 3mjhA1 PHE 40 H 0.14 0.39 -0.16 -0.55 8.34 8.15 3mjhA1 PHE 40 HA -0.10 -0.01 0.30 -0.75 4.62 4.05 3mjhA1 PHE 40 HB2 -0.14 -0.05 -0.01 -0.04 3.15 2.90 3mjhA1 PHE 40 HB3 -0.38 0.03 0.08 -0.04 3.06 2.76 3mjhA1 PHE 40 HD2 -0.57 -0.06 -0.10 -0.04 7.28 6.50 3mjhA1 PHE 40 HE2 -0.23 0.00 -0.10 -0.04 7.38 7.02 3mjhA1 PHE 40 HZ 0.10 0.06 -0.28 -0.04 7.32 7.16 3mjhA1 VAL 41 H -0.10 0.57 -0.11 -0.55 8.24 8.05 3mjhA1 VAL 41 HA -0.49 0.09 0.50 -0.75 4.13 3.48 3mjhA1 VAL 41 HB -0.14 -0.01 0.11 -0.04 2.12 2.04 3mjhA1 VAL 41 HG13 -0.17 0.02 -0.04 -0.04 0.97 0.73 3mjhA1 VAL 41 HG23 -0.20 -0.03 -0.14 -0.04 0.95 0.55 3mjhA1 LYS 42 H -0.11 0.53 0.03 -0.55 8.42 8.32 3mjhA1 LYS 42 HA -0.10 0.20 0.79 -0.75 4.32 4.46 3mjhA1 LYS 42 HB2 -0.08 0.03 0.08 -0.04 1.87 1.86 3mjhA1 LYS 42 HB3 -0.06 -0.03 0.05 -0.04 1.79 1.70 3mjhA1 LYS 42 HG2 -0.09 -0.06 -0.12 -0.04 1.46 1.14 3mjhA1 LYS 42 HG3 -0.05 -0.07 -0.02 -0.04 1.46 1.28 3mjhA1 LYS 42 HD2 -0.05 -0.03 0.00 -0.04 1.69 1.58 3mjhA1 LYS 42 HD3 -0.08 0.15 -0.08 -0.04 1.68 1.62 3mjhA1 LYS 42 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.83 3mjhA1 LYS 42 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.84 3mjhA1 GLY 43 H -0.08 0.36 -0.06 -0.55 8.43 8.11 3mjhA1 GLY 43 HA2 -0.03 0.10 0.41 -0.51 4.01 3.98 3mjhA1 GLY 43 HA3 -0.04 0.01 0.56 -0.51 4.01 4.03 3mjhA1 GLN 44 H -0.05 0.25 -0.15 -0.55 8.47 7.97 3mjhA1 GLN 44 HA -0.04 0.20 0.76 -0.75 4.36 4.53 3mjhA1 GLN 44 HB2 -0.12 -0.04 -0.14 -0.04 2.15 1.81 3mjhA1 GLN 44 HB3 -0.21 -0.10 -0.06 -0.04 2.02 1.61 3mjhA1 GLN 44 HG2 -0.03 0.00 -0.08 -0.04 2.40 2.25 3mjhA1 GLN 44 HG3 -0.05 0.25 -0.48 -0.04 2.39 2.06 3mjhA1 GLN 44 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 3mjhA1 GLN 44 HE22 -0.01 0.07 -0.03 -0.04 7.69 7.67 3mjhA1 PHE 45 H -0.09 0.30 0.07 -0.55 8.34 8.07 3mjhA1 PHE 45 HA -0.21 0.01 0.43 -0.75 4.62 4.10 3mjhA1 PHE 45 HB2 -0.08 0.24 -0.11 -0.04 3.15 3.16 3mjhA1 PHE 45 HB3 -0.09 0.06 -0.04 -0.04 3.06 2.95 3mjhA1 PHE 45 HD2 -0.06 0.04 -0.18 -0.04 7.28 7.03 3mjhA1 PHE 45 HE2 -0.04 -0.05 -0.13 -0.04 7.38 7.12 3mjhA1 PHE 45 HZ -0.02 0.02 -0.10 -0.04 7.32 7.17 3mjhA1 HIS 46 H -0.68 0.16 0.04 -0.55 8.41 7.38 3mjhA1 HIS 46 HA -0.38 0.26 0.96 -0.75 4.63 4.73 3mjhA1 HIS 46 HB2 -0.25 -0.07 0.04 -0.04 3.26 2.94 3mjhA1 HIS 46 HB3 -0.21 -0.03 -0.09 -0.04 3.20 2.83 3mjhA1 HIS 46 HD2 -0.12 0.08 -0.08 -0.04 6.97 6.81 3mjhA1 HIS 46 HE1 -0.04 0.06 -0.08 -0.04 7.75 7.64 3mjhA1 GLU 47 H -0.45 0.27 0.08 -0.55 8.60 7.95 3mjhA1 GLU 47 HA -0.32 0.05 0.47 -0.75 4.29 3.74 3mjhA1 GLU 47 HB2 -1.02 0.01 0.06 -0.04 2.09 1.10 3mjhA1 GLU 47 HB3 -0.25 0.04 0.03 -0.04 1.99 1.77 3mjhA1 GLU 47 HG2 -0.11 0.01 0.05 -0.04 2.34 2.24 3mjhA1 GLU 47 HG3 -0.16 0.06 0.02 -0.04 2.34 2.22 3mjhA1 PHE 48 H -0.31 0.03 -0.36 -0.55 8.34 7.14 3mjhA1 PHE 48 HA -0.04 0.25 0.69 -0.75 4.62 4.77 3mjhA1 PHE 48 HB2 -0.07 -0.01 0.01 -0.04 3.15 3.04 3mjhA1 PHE 48 HB3 -0.04 0.05 0.09 -0.04 3.06 3.11 3mjhA1 PHE 48 HD2 -0.03 0.09 -0.18 -0.04 7.28 7.12 3mjhA1 PHE 48 HE2 -0.00 0.03 -0.05 -0.04 7.38 7.32 3mjhA1 PHE 48 HZ 0.01 0.03 -0.03 -0.04 7.32 7.28 3mjhA1 GLN 49 H -0.06 0.30 -0.52 -0.55 8.47 7.64 3mjhA1 GLN 49 HA 0.02 -0.02 0.30 -0.75 4.36 3.92 3mjhA1 GLN 49 HB2 -0.08 0.07 0.06 -0.04 2.15 2.16 3mjhA1 GLN 49 HB3 -0.02 -0.04 -0.05 -0.04 2.02 1.87 3mjhA1 GLN 49 HG2 0.00 -0.21 -0.17 -0.04 2.40 1.97 3mjhA1 GLN 49 HG3 0.02 0.22 -0.21 -0.04 2.39 2.38 3mjhA1 GLN 49 HE21 0.08 0.05 -0.05 -0.04 6.97 7.00 3mjhA1 GLN 49 HE22 0.03 0.11 -0.04 -0.04 7.69 7.74 3mjhA1 GLU 50 H 0.01 0.08 0.13 -0.55 8.60 8.28 3mjhA1 GLU 50 HA 0.02 0.11 0.63 -0.75 4.29 4.30 3mjhA1 GLU 50 HB2 0.01 -0.05 0.10 -0.04 2.09 2.10 3mjhA1 GLU 50 HB3 0.01 0.12 -0.05 -0.04 1.99 2.03 3mjhA1 GLU 50 HG2 0.01 -0.00 0.04 -0.04 2.34 2.35 3mjhA1 GLU 50 HG3 0.01 0.08 0.02 -0.04 2.34 2.41 3mjhA1 SER 51 H 0.03 0.14 0.12 -0.55 8.46 8.21 3mjhA1 SER 51 HA 0.03 -0.10 0.46 -0.75 4.49 4.12 3mjhA1 SER 51 HB2 0.04 0.02 0.13 -0.04 3.95 4.10 3mjhA1 SER 51 HB3 0.04 0.05 0.07 -0.04 3.93 4.06 3mjhA1 THR 52 H -0.00 -0.05 0.16 -0.55 8.28 7.84 3mjhA1 THR 52 HA -0.02 0.14 0.41 -0.75 4.39 4.17 3mjhA1 THR 52 HB -0.08 -0.12 -0.05 -0.04 4.32 4.03 3mjhA1 THR 52 HG23 -0.08 0.06 -0.38 -0.04 1.22 0.78 3mjhA1 ILE 53 H -0.04 0.24 0.08 -0.55 8.25 7.98 3mjhA1 ILE 53 HA -0.21 0.10 0.89 -0.75 4.18 4.21 3mjhA1 ILE 53 HB 0.01 0.02 0.15 -0.04 1.89 2.03 3mjhA1 ILE 53 HG12 0.11 -0.01 -0.04 -0.04 1.49 1.51 3mjhA1 ILE 53 HG13 0.03 0.02 -0.31 -0.04 1.21 0.91 3mjhA1 ILE 53 HG23 0.12 0.00 -0.07 -0.04 0.93 0.94 3mjhA1 ILE 53 HD13 0.05 0.01 -0.02 -0.04 0.88 0.88 3mjhA1 GLY 54 H -0.96 0.13 0.04 -0.55 8.43 7.10 3mjhA1 GLY 54 HA2 -0.22 0.03 0.37 -0.51 4.01 3.68 3mjhA1 GLY 54 HA3 -0.06 0.15 0.60 -0.51 4.01 4.19 3mjhA1 ALA 55 H -0.04 0.40 0.23 -0.55 8.40 8.44 3mjhA1 ALA 55 HA -0.13 0.14 0.48 -0.75 4.34 4.06 3mjhA1 ALA 55 HB3 -0.56 0.03 -0.13 -0.04 1.41 0.71 3mjhA1 ALA 56 H 0.03 0.58 0.25 -0.55 8.40 8.71 3mjhA1 ALA 56 HA 0.11 0.19 0.99 -0.75 4.34 4.88 3mjhA1 ALA 56 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40 3mjhA1 PHE 57 H 0.04 0.16 0.19 -0.55 8.34 8.18 3mjhA1 PHE 57 HA -0.75 0.40 1.07 -0.75 4.62 4.59 3mjhA1 PHE 57 HB2 -1.25 -0.01 0.05 -0.04 3.15 1.89 3mjhA1 PHE 57 HB3 -0.35 -0.05 0.13 -0.04 3.06 2.75 3mjhA1 PHE 57 HD2 -1.33 -0.02 -0.12 -0.04 7.28 5.77 3mjhA1 PHE 57 HE2 -0.24 -0.02 -0.12 -0.04 7.38 6.96 3mjhA1 PHE 57 HZ -0.11 -0.01 -0.02 -0.04 7.32 7.14 3mjhA1 LEU 58 H -1.01 0.67 0.41 -0.55 8.37 7.89 3mjhA1 LEU 58 HA -0.40 0.13 0.65 -0.75 4.35 3.98 3mjhA1 LEU 58 HB2 -0.27 -0.04 -0.06 -0.04 1.64 1.22 3mjhA1 LEU 58 HB3 -0.23 0.04 0.06 -0.04 1.64 1.46 3mjhA1 LEU 58 HG -0.15 0.17 -0.10 -0.04 1.64 1.52 3mjhA1 LEU 58 HD13 -0.13 -0.06 -0.44 -0.04 0.93 0.27 3mjhA1 LEU 58 HD23 -0.10 -0.02 -0.13 -0.04 0.89 0.61 3mjhA1 THR 59 H -0.28 0.26 0.22 -0.55 8.28 7.93 3mjhA1 THR 59 HA -0.22 0.25 0.81 -0.75 4.39 4.48 3mjhA1 THR 59 HB -0.30 -0.06 -0.06 -0.04 4.32 3.87 3mjhA1 THR 59 HG23 -0.07 -0.02 -0.06 -0.04 1.22 1.03 3mjhA1 GLN 60 H 0.01 0.50 0.35 -0.55 8.47 8.77 3mjhA1 GLN 60 HA -0.18 0.09 0.54 -0.75 4.36 4.06 3mjhA1 GLN 60 HB2 -0.44 0.08 -0.04 -0.04 2.15 1.71 3mjhA1 GLN 60 HB3 -0.48 -0.09 -0.10 -0.04 2.02 1.31 3mjhA1 GLN 60 HG2 -1.58 0.12 -0.04 -0.04 2.40 0.86 3mjhA1 GLN 60 HG3 -0.69 0.16 0.02 -0.04 2.39 1.85 3mjhA1 GLN 60 HE21 -0.25 -0.07 0.14 -0.04 6.97 6.76 3mjhA1 GLN 60 HE22 -0.50 0.25 0.26 -0.04 7.69 7.66 3mjhA1 THR 61 H -0.14 0.18 0.22 -0.55 8.28 7.99 3mjhA1 THR 61 HA 0.01 0.37 1.17 -0.75 4.39 5.19 3mjhA1 THR 61 HB -0.03 0.08 0.02 -0.04 4.32 4.35 3mjhA1 THR 61 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.96 3mjhA1 VAL 62 H 0.02 0.62 0.41 -0.55 8.24 8.74 3mjhA1 VAL 62 HA 0.10 0.11 0.46 -0.75 4.13 4.04 3mjhA1 VAL 62 HB 0.16 -0.02 0.10 -0.04 2.12 2.32 3mjhA1 VAL 62 HG13 0.47 -0.01 -0.16 -0.04 0.97 1.22 3mjhA1 VAL 62 HG23 0.14 0.02 -0.11 -0.04 0.95 0.96 3mjhA1 CYS 63 H 0.05 0.19 0.15 -0.55 8.50 8.34 3mjhA1 CYS 63 HA 0.02 0.38 1.01 -0.75 4.58 5.24 3mjhA1 CYS 63 HB2 0.01 -0.01 -0.08 -0.04 2.97 2.84 3mjhA1 CYS 63 HB3 0.02 -0.05 0.04 -0.04 2.97 2.93 3mjhA1 LEU 64 H 0.02 0.73 0.23 -0.55 8.37 8.81 3mjhA1 LEU 64 HA 0.02 0.02 0.51 -0.75 4.35 4.16 3mjhA1 LEU 64 HB2 0.03 -0.03 0.11 -0.04 1.64 1.71 3mjhA1 LEU 64 HB3 0.04 0.01 -0.29 -0.04 1.64 1.36 3mjhA1 LEU 64 HG 0.03 0.01 -0.36 -0.04 1.64 1.28 3mjhA1 LEU 64 HD13 0.03 0.03 -0.13 -0.04 0.93 0.82 3mjhA1 LEU 64 HD23 0.04 0.04 -0.15 -0.04 0.89 0.79 3mjhA1 ASP 65 H 0.02 0.15 0.12 -0.55 8.40 8.14 3mjhA1 ASP 65 HA 0.01 0.02 0.36 -0.75 4.63 4.27 3mjhA1 ASP 65 HB2 0.02 0.12 -0.28 -0.04 2.71 2.53 3mjhA1 ASP 65 HB3 0.02 0.04 0.19 -0.04 2.70 2.91 3mjhA1 ASP 66 H 0.01 -0.01 -0.30 -0.55 8.40 7.56 3mjhA1 ASP 66 HA 0.01 -0.05 0.24 -0.75 4.63 4.08 3mjhA1 ASP 66 HB2 0.01 0.29 0.04 -0.04 2.71 3.00 3mjhA1 ASP 66 HB3 0.01 0.06 0.17 -0.04 2.70 2.89 3mjhA1 THR 67 H 0.02 0.65 -0.43 -0.55 8.28 7.96 3mjhA1 THR 67 HA 0.01 0.16 0.91 -0.75 4.39 4.71 3mjhA1 THR 67 HB 0.03 0.02 0.07 -0.04 4.32 4.40 3mjhA1 THR 67 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 3mjhA1 THR 68 H -0.01 0.64 0.40 -0.55 8.28 8.76 3mjhA1 THR 68 HA -0.01 0.11 0.93 -0.75 4.39 4.68 3mjhA1 THR 68 HB -0.02 -0.03 0.26 -0.04 4.32 4.48 3mjhA1 THR 68 HG23 -0.03 -0.02 -0.14 -0.04 1.22 0.99 3mjhA1 VAL 69 H -0.02 0.71 0.37 -0.55 8.24 8.75 3mjhA1 VAL 69 HA -0.04 0.23 0.92 -0.75 4.13 4.49 3mjhA1 VAL 69 HB -0.09 -0.11 0.14 -0.04 2.12 2.02 3mjhA1 VAL 69 HG13 -0.31 -0.01 -0.19 -0.04 0.97 0.42 3mjhA1 VAL 69 HG23 0.06 0.04 -0.16 -0.04 0.95 0.85 3mjhA1 LYS 70 H -0.12 0.90 0.40 -0.55 8.42 9.04 3mjhA1 LYS 70 HA -0.09 0.15 0.99 -0.75 4.32 4.61 3mjhA1 LYS 70 HB2 -0.05 -0.03 -0.06 -0.04 1.87 1.69 3mjhA1 LYS 70 HB3 -0.06 -0.04 0.12 -0.04 1.79 1.77 3mjhA1 LYS 70 HG2 0.01 0.07 -0.28 -0.04 1.46 1.22 3mjhA1 LYS 70 HG3 -0.02 -0.03 -0.13 -0.04 1.46 1.24 3mjhA1 LYS 70 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 3mjhA1 LYS 70 HD3 0.01 -0.01 -0.12 -0.04 1.68 1.52 3mjhA1 LYS 70 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.81 3mjhA1 LYS 70 HE3 -0.03 0.01 -0.09 -0.04 2.99 2.84 3mjhA1 PHE 71 H 0.09 0.67 0.38 -0.55 8.34 8.93 3mjhA1 PHE 71 HA 0.17 0.27 0.87 -0.75 4.62 5.18 3mjhA1 PHE 71 HB2 0.12 -0.02 0.17 -0.04 3.15 3.38 3mjhA1 PHE 71 HB3 0.13 -0.04 -0.09 -0.04 3.06 3.02 3mjhA1 PHE 71 HD2 0.26 0.05 -0.14 -0.04 7.28 7.41 3mjhA1 PHE 71 HE2 0.12 0.00 -0.19 -0.04 7.38 7.27 3mjhA1 PHE 71 HZ 0.07 0.03 -0.07 -0.04 7.32 7.31 3mjhA1 GLU 72 H 0.25 0.73 0.37 -0.55 8.60 9.41 3mjhA1 GLU 72 HA -0.08 0.12 0.90 -0.75 4.29 4.47 3mjhA1 GLU 72 HB2 0.26 -0.01 0.16 -0.04 2.09 2.46 3mjhA1 GLU 72 HB3 0.43 0.01 0.06 -0.04 1.99 2.44 3mjhA1 GLU 72 HG2 0.24 0.02 -0.02 -0.04 2.34 2.54 3mjhA1 GLU 72 HG3 0.15 0.01 -0.10 -0.04 2.34 2.36 3mjhA1 ILE 73 H -0.60 0.81 0.36 -0.55 8.25 8.27 3mjhA1 ILE 73 HA 0.02 0.31 0.84 -0.75 4.18 4.60 3mjhA1 ILE 73 HB -0.25 -0.04 0.01 -0.04 1.89 1.56 3mjhA1 ILE 73 HG12 0.06 0.00 -0.22 -0.04 1.49 1.30 3mjhA1 ILE 73 HG13 0.04 -0.02 -0.39 -0.04 1.21 0.79 3mjhA1 ILE 73 HG23 0.00 -0.03 -0.30 -0.04 0.93 0.56 3mjhA1 ILE 73 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.59 3mjhA1 TRP 74 H 0.24 0.79 0.45 -0.55 7.97 8.90 3mjhA1 TRP 74 HA 0.06 0.25 1.02 -0.75 4.62 5.20 3mjhA1 TRP 74 HB2 0.14 0.08 0.22 -0.04 3.23 3.63 3mjhA1 TRP 74 HB3 -0.01 -0.08 0.00 -0.04 3.23 3.11 3mjhA1 TRP 74 HD1 0.25 0.08 -0.05 -0.04 7.22 7.46 3mjhA1 TRP 74 HE1 0.21 0.01 -0.07 -0.04 10.20 10.31 3mjhA1 TRP 74 HE3 -0.04 -0.05 -0.27 -0.04 7.59 7.19 3mjhA1 TRP 74 HZ2 -0.08 0.00 -0.05 -0.04 7.44 7.27 3mjhA1 TRP 74 HZ3 0.15 0.00 -0.21 -0.04 7.13 7.03 3mjhA1 TRP 74 HH2 0.05 -0.02 -0.05 -0.04 7.19 7.13 3mjhA1 ASP 75 H 0.06 0.83 0.23 -0.55 8.40 8.97 3mjhA1 ASP 75 HA 0.01 0.05 0.78 -0.75 4.63 4.71 3mjhA1 ASP 75 HB2 -0.02 0.02 -0.03 -0.04 2.71 2.65 3mjhA1 ASP 75 HB3 -0.02 0.02 0.20 -0.04 2.70 2.86 3mjhA1 THR 76 H -0.06 0.40 0.21 -0.55 8.28 8.29 3mjhA1 THR 76 HA -0.20 0.11 0.54 -0.75 4.39 4.09 3mjhA1 THR 76 HB -0.11 0.08 0.06 -0.04 4.32 4.32 3mjhA1 THR 76 HG23 -0.11 0.02 -0.01 -0.04 1.22 1.08 3mjhA1 ALA 77 H -0.21 0.76 0.21 -0.55 8.40 8.62 3mjhA1 ALA 77 HA -0.10 -0.10 0.64 -0.75 4.34 4.03 3mjhA1 ALA 77 HB3 -0.51 -0.02 0.00 -0.04 1.41 0.84 3mjhA1 GLY 78 H 0.03 -0.02 0.19 -0.55 8.43 8.08 3mjhA1 GLY 78 HA2 0.12 0.19 0.40 -0.51 4.01 4.21 3mjhA1 GLY 78 HA3 0.10 0.03 0.27 -0.51 4.01 3.89 3mjhA1 LEU 79 H 0.21 0.03 -0.09 -0.55 8.37 7.98 3mjhA1 LEU 79 HA 0.16 -0.02 0.40 -0.75 4.35 4.13 3mjhA1 LEU 79 HB2 0.51 0.06 0.08 -0.04 1.64 2.25 3mjhA1 LEU 79 HB3 0.15 -0.05 0.02 -0.04 1.64 1.73 3mjhA1 LEU 79 HG 0.17 -0.10 0.12 -0.04 1.64 1.79 3mjhA1 LEU 79 HD13 0.20 0.04 0.03 -0.04 0.93 1.16 3mjhA1 LEU 79 HD23 0.10 0.01 0.07 -0.04 0.89 1.02 3mjhA1 GLU 80 H 0.10 0.12 0.23 -0.55 8.60 8.50 3mjhA1 GLU 80 HA 0.12 0.16 0.36 -0.75 4.29 4.18 3mjhA1 GLU 80 HB2 0.05 0.00 0.20 -0.04 2.09 2.30 3mjhA1 GLU 80 HB3 0.04 -0.00 0.13 -0.04 1.99 2.12 3mjhA1 GLU 80 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 3mjhA1 GLU 80 HG3 0.07 0.00 0.01 -0.04 2.34 2.39 3mjhA1 ARG 81 H -0.00 0.03 -0.26 -0.55 8.46 7.68 3mjhA1 ARG 81 HA -0.04 0.11 0.40 -0.75 4.34 4.05 3mjhA1 ARG 81 HB2 -0.21 0.07 0.10 -0.04 1.90 1.82 3mjhA1 ARG 81 HB3 -0.11 -0.02 0.09 -0.04 1.80 1.72 3mjhA1 ARG 81 HG2 -0.30 -0.13 -0.07 -0.04 1.67 1.13 3mjhA1 ARG 81 HG3 -1.17 0.07 -0.24 -0.04 1.67 0.29 3mjhA1 ARG 81 HD2 -0.13 -0.01 0.00 -0.04 3.22 3.05 3mjhA1 ARG 81 HD3 -0.23 -0.01 -0.02 -0.04 3.22 2.91 3mjhA1 TYR 82 H 0.15 0.53 -0.43 -0.55 8.29 7.99 3mjhA1 TYR 82 HA 0.11 0.15 0.81 -0.75 4.56 4.87 3mjhA1 TYR 82 HB2 0.13 0.26 -0.03 -0.04 3.06 3.37 3mjhA1 TYR 82 HB3 0.12 -0.01 0.17 -0.04 2.98 3.22 3mjhA1 TYR 82 HD2 0.08 0.04 -0.01 -0.04 7.15 7.22 3mjhA1 TYR 82 HE2 0.05 0.03 0.01 -0.04 6.85 6.90 3mjhA1 HIS 83 H 0.27 0.53 -0.17 -0.55 8.41 8.50 3mjhA1 HIS 83 HA 0.39 0.05 0.33 -0.75 4.63 4.66 3mjhA1 HIS 83 HB2 0.08 0.07 0.21 -0.04 3.26 3.58 3mjhA1 HIS 83 HB3 0.05 -0.00 0.09 -0.04 3.20 3.29 3mjhA1 HIS 83 HD2 0.27 -0.04 0.10 -0.04 6.97 7.27 3mjhA1 HIS 83 HE1 -0.36 0.00 -0.02 -0.04 7.75 7.33 3mjhA1 SER 84 H 0.16 0.15 -0.28 -0.55 8.46 7.94 3mjhA1 SER 84 HA 0.04 0.13 0.28 -0.75 4.49 4.19 3mjhA1 SER 84 HB2 -0.00 0.04 0.10 -0.04 3.95 4.05 3mjhA1 SER 84 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 3mjhA1 LEU 85 H 0.20 0.32 -0.43 -0.55 8.37 7.91 3mjhA1 LEU 85 HA 0.04 0.12 0.74 -0.75 4.35 4.49 3mjhA1 LEU 85 HB2 0.25 0.09 0.14 -0.04 1.64 2.09 3mjhA1 LEU 85 HB3 0.29 -0.01 -0.04 -0.04 1.64 1.84 3mjhA1 LEU 85 HG 0.12 -0.01 -0.01 -0.04 1.64 1.69 3mjhA1 LEU 85 HD13 0.25 -0.01 0.02 -0.04 0.93 1.15 3mjhA1 LEU 85 HD23 0.01 0.01 0.05 -0.04 0.89 0.91 3mjhA1 ALA 86 H 0.27 0.41 -0.14 -0.55 8.40 8.40 3mjhA1 ALA 86 HA 0.21 -0.02 0.33 -0.75 4.34 4.10 3mjhA1 ALA 86 HB3 0.46 0.03 0.10 -0.04 1.41 1.95 3mjhA1 PRO 87 HA -1.89 0.04 0.33 -0.51 4.44 2.41 3mjhA1 PRO 87 HB2 -0.18 0.05 -0.07 -0.04 2.28 2.04 3mjhA1 PRO 87 HB3 -0.21 0.07 0.02 -0.04 2.02 1.86 3mjhA1 PRO 87 HG2 0.00 0.05 0.00 -0.04 2.03 2.04 3mjhA1 PRO 87 HG3 0.10 0.02 -0.01 -0.04 2.03 2.10 3mjhA1 PRO 87 HD2 -0.00 0.25 -0.41 -0.04 3.68 3.47 3mjhA1 PRO 87 HD3 0.20 0.24 0.09 -0.04 3.65 4.13 3mjhA1 MET 88 H -0.24 0.33 -0.41 -0.55 8.47 7.61 3mjhA1 MET 88 HA -0.28 0.06 0.53 -0.75 4.52 4.08 3mjhA1 MET 88 HB2 -0.27 -0.02 0.12 -0.04 2.15 1.94 3mjhA1 MET 88 HB3 -0.65 0.09 0.08 -0.04 2.03 1.50 3mjhA1 MET 88 HG2 -0.50 0.01 -0.01 -0.04 2.63 2.10 3mjhA1 MET 88 HG3 -0.26 -0.02 0.06 -0.04 2.56 2.30 3mjhA1 MET 88 HE3 -0.13 -0.01 0.02 -0.04 2.10 1.94 3mjhA1 TYR 89 H -0.22 0.32 -0.12 -0.55 8.29 7.72 3mjhA1 TYR 89 HA -0.41 0.13 0.64 -0.75 4.56 4.17 3mjhA1 TYR 89 HB2 -0.10 0.06 0.10 -0.04 3.06 3.08 3mjhA1 TYR 89 HB3 -0.11 -0.06 0.03 -0.04 2.98 2.80 3mjhA1 TYR 89 HD2 -0.82 0.06 -0.09 -0.04 7.15 6.25 3mjhA1 TYR 89 HE2 -0.60 -0.03 -0.11 -0.04 6.85 6.07 3mjhA1 TYR 90 H -0.23 0.36 -0.05 -0.55 8.29 7.81 3mjhA1 TYR 90 HA 0.10 0.19 0.88 -0.75 4.56 4.98 3mjhA1 TYR 90 HB2 0.08 -0.01 0.08 -0.04 3.06 3.17 3mjhA1 TYR 90 HB3 0.07 -0.07 -0.05 -0.04 2.98 2.89 3mjhA1 TYR 90 HD2 0.09 -0.03 -0.31 -0.04 7.15 6.85 3mjhA1 TYR 90 HE2 0.23 0.05 -0.23 -0.04 6.85 6.86 3mjhA1 ARG 91 H -0.11 0.27 -0.36 -0.55 8.46 7.71 3mjhA1 ARG 91 HA 0.12 -0.00 0.60 -0.75 4.34 4.30 3mjhA1 ARG 91 HB2 -0.10 0.20 0.20 -0.04 1.90 2.16 3mjhA1 ARG 91 HB3 -0.06 0.04 0.08 -0.04 1.80 1.82 3mjhA1 ARG 91 HG2 0.03 -0.03 -0.04 -0.04 1.67 1.58 3mjhA1 ARG 91 HG3 0.00 0.00 0.06 -0.04 1.67 1.70 3mjhA1 ARG 91 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.11 3mjhA1 ARG 91 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 3mjhA1 GLY 92 H 0.11 0.12 0.23 -0.55 8.43 8.34 3mjhA1 GLY 92 HA2 0.10 -0.02 0.33 -0.51 4.01 3.91 3mjhA1 GLY 92 HA3 0.09 0.03 0.35 -0.51 4.01 3.97 3mjhA1 ALA 93 H 0.17 0.39 -0.61 -0.55 8.40 7.80 3mjhA1 ALA 93 HA 0.21 0.00 0.64 -0.75 4.34 4.44 3mjhA1 ALA 93 HB3 0.20 0.05 0.04 -0.04 1.41 1.66 3mjhA1 GLN 94 H 0.21 0.41 0.38 -0.55 8.47 8.93 3mjhA1 GLN 94 HA 0.12 0.11 0.66 -0.75 4.36 4.49 3mjhA1 GLN 94 HB2 0.34 -0.04 0.16 -0.04 2.15 2.57 3mjhA1 GLN 94 HB3 0.19 0.03 0.11 -0.04 2.02 2.30 3mjhA1 GLN 94 HG2 0.24 0.00 0.04 -0.04 2.40 2.64 3mjhA1 GLN 94 HG3 0.18 0.04 -0.15 -0.04 2.39 2.42 3mjhA1 GLN 94 HE21 0.08 0.03 0.14 -0.04 6.97 7.18 3mjhA1 GLN 94 HE22 0.22 0.01 0.08 -0.04 7.69 7.97 3mjhA1 ALA 95 H 0.14 0.37 0.25 -0.55 8.40 8.62 3mjhA1 ALA 95 HA 0.01 0.31 0.80 -0.75 4.34 4.70 3mjhA1 ALA 95 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 3mjhA1 ALA 96 H -0.03 0.69 0.37 -0.55 8.40 8.88 3mjhA1 ALA 96 HA -0.01 0.14 0.70 -0.75 4.34 4.42 3mjhA1 ALA 96 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 3mjhA1 ILE 97 H -0.09 0.63 0.33 -0.55 8.25 8.57 3mjhA1 ILE 97 HA -0.12 0.31 0.84 -0.75 4.18 4.45 3mjhA1 ILE 97 HB -0.18 -0.09 0.10 -0.04 1.89 1.68 3mjhA1 ILE 97 HG12 -0.37 0.09 -0.07 -0.04 1.49 1.09 3mjhA1 ILE 97 HG13 -0.33 -0.00 -0.32 -0.04 1.21 0.52 3mjhA1 ILE 97 HG23 -0.18 -0.03 -0.28 -0.04 0.93 0.39 3mjhA1 ILE 97 HD13 -0.96 -0.02 -0.17 -0.04 0.88 -0.31 3mjhA1 VAL 98 H -0.02 0.73 0.26 -0.55 8.24 8.67 3mjhA1 VAL 98 HA -0.09 0.29 1.06 -0.75 4.13 4.63 3mjhA1 VAL 98 HB 0.10 -0.00 0.13 -0.04 2.12 2.30 3mjhA1 VAL 98 HG13 0.12 0.01 -0.06 -0.04 0.97 1.00 3mjhA1 VAL 98 HG23 0.01 0.01 -0.16 -0.04 0.95 0.78 3mjhA1 VAL 99 H -0.02 0.68 0.41 -0.55 8.24 8.76 3mjhA1 VAL 99 HA 0.02 0.19 0.96 -0.75 4.13 4.55 3mjhA1 VAL 99 HB -0.01 -0.08 -0.04 -0.04 2.12 1.94 3mjhA1 VAL 99 HG13 -0.04 -0.03 -0.24 -0.04 0.97 0.62 3mjhA1 VAL 99 HG23 -0.06 0.02 -0.21 -0.04 0.95 0.66 3mjhA1 TYR 100 H -0.06 0.74 0.40 -0.55 8.29 8.82 3mjhA1 TYR 100 HA 0.10 0.11 0.62 -0.75 4.56 4.63 3mjhA1 TYR 100 HB2 0.17 -0.14 -0.26 -0.04 3.06 2.79 3mjhA1 TYR 100 HB3 0.17 0.10 -0.10 -0.04 2.98 3.11 3mjhA1 TYR 100 HD2 0.18 0.08 -0.29 -0.04 7.15 7.08 3mjhA1 TYR 100 HE2 0.10 0.02 -0.22 -0.04 6.85 6.71 3mjhA1 ASP 101 H 0.29 0.18 0.10 -0.55 8.40 8.41 3mjhA1 ASP 101 HA -0.01 0.29 0.83 -0.75 4.63 4.98 3mjhA1 ASP 101 HB2 0.07 0.07 0.03 -0.04 2.71 2.85 3mjhA1 ASP 101 HB3 0.12 -0.05 0.17 -0.04 2.70 2.90 3mjhA1 ILE 102 H -0.03 0.70 0.11 -0.55 8.25 8.48 3mjhA1 ILE 102 HA 0.26 0.05 0.26 -0.75 4.18 4.00 3mjhA1 ILE 102 HB 0.09 0.04 0.08 -0.04 1.89 2.06 3mjhA1 ILE 102 HG12 0.00 0.08 -0.38 -0.04 1.49 1.15 3mjhA1 ILE 102 HG13 0.04 0.03 -0.34 -0.04 1.21 0.89 3mjhA1 ILE 102 HG23 -0.02 0.04 -0.15 -0.04 0.93 0.75 3mjhA1 ILE 102 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 3mjhA1 THR 103 H 0.06 0.09 -0.41 -0.55 8.28 7.48 3mjhA1 THR 103 HA 0.05 0.19 0.63 -0.75 4.39 4.51 3mjhA1 THR 103 HB 0.04 0.13 0.14 -0.04 4.32 4.59 3mjhA1 THR 103 HG23 0.03 0.00 -0.10 -0.04 1.22 1.11 3mjhA1 ASN 104 H 0.12 0.60 -0.41 -0.55 8.53 8.29 3mjhA1 ASN 104 HA 0.07 0.19 0.93 -0.75 4.76 5.19 3mjhA1 ASN 104 HB2 0.08 0.09 -0.15 -0.04 2.88 2.86 3mjhA1 ASN 104 HB3 0.12 -0.05 0.20 -0.04 2.79 3.02 3mjhA1 ASN 104 HD21 0.06 0.04 -0.00 -0.04 7.03 7.09 3mjhA1 ASN 104 HD22 0.07 0.07 -0.02 -0.04 7.74 7.83 3mjhA1 GLU 105 H 0.05 0.29 0.08 -0.55 8.60 8.48 3mjhA1 GLU 105 HA 0.07 0.09 0.33 -0.75 4.29 4.02 3mjhA1 GLU 105 HB2 0.02 0.11 -0.02 -0.04 2.09 2.17 3mjhA1 GLU 105 HB3 0.03 0.02 0.09 -0.04 1.99 2.09 3mjhA1 GLU 105 HG2 0.02 0.06 -0.03 -0.04 2.34 2.36 3mjhA1 GLU 105 HG3 0.07 -0.07 -0.06 -0.04 2.34 2.24 3mjhA1 GLU 106 H 0.05 0.13 -0.10 -0.55 8.60 8.14 3mjhA1 GLU 106 HA 0.02 0.13 0.55 -0.75 4.29 4.23 3mjhA1 GLU 106 HB2 0.02 0.07 0.10 -0.04 2.09 2.24 3mjhA1 GLU 106 HB3 0.04 -0.01 0.05 -0.04 1.99 2.03 3mjhA1 GLU 106 HG2 -0.00 0.01 0.08 -0.04 2.34 2.39 3mjhA1 GLU 106 HG3 0.01 0.07 0.01 -0.04 2.34 2.40 3mjhA1 SER 107 H 0.09 0.15 -0.20 -0.55 8.46 7.95 3mjhA1 SER 107 HA 0.10 0.05 0.58 -0.75 4.49 4.47 3mjhA1 SER 107 HB2 0.17 -0.01 0.17 -0.04 3.95 4.23 3mjhA1 SER 107 HB3 0.12 0.03 0.14 -0.04 3.93 4.18 3mjhA1 PHE 108 H 0.16 0.31 -0.37 -0.55 8.34 7.89 3mjhA1 PHE 108 HA -0.27 0.04 0.57 -0.75 4.62 4.21 3mjhA1 PHE 108 HB2 -0.58 -0.04 0.03 -0.04 3.15 2.52 3mjhA1 PHE 108 HB3 -0.24 0.22 0.14 -0.04 3.06 3.14 3mjhA1 PHE 108 HD2 -0.96 0.01 -0.07 -0.04 7.28 6.22 3mjhA1 PHE 108 HE2 -0.37 0.04 -0.09 -0.04 7.38 6.92 3mjhA1 PHE 108 HZ -0.40 0.08 -0.10 -0.04 7.32 6.86 3mjhA1 ALA 109 H -0.05 0.30 -0.08 -0.55 8.40 8.03 3mjhA1 ALA 109 HA -0.38 0.09 0.58 -0.75 4.34 3.88 3mjhA1 ALA 109 HB3 -0.09 0.04 0.14 -0.04 1.41 1.45 3mjhA1 ARG 110 H -0.05 0.51 -0.02 -0.55 8.46 8.35 3mjhA1 ARG 110 HA -0.13 0.07 0.48 -0.75 4.34 4.01 3mjhA1 ARG 110 HB2 -0.01 0.03 0.14 -0.04 1.90 2.02 3mjhA1 ARG 110 HB3 0.08 0.05 0.16 -0.04 1.80 2.05 3mjhA1 ARG 110 HG2 0.11 -0.08 0.03 -0.04 1.67 1.68 3mjhA1 ARG 110 HG3 0.07 -0.00 -0.09 -0.04 1.67 1.61 3mjhA1 ARG 110 HD2 -0.21 0.02 0.07 -0.04 3.22 3.06 3mjhA1 ARG 110 HD3 -0.08 -0.01 0.03 -0.04 3.22 3.11 3mjhA1 ALA 111 H -0.03 0.33 -0.36 -0.55 8.40 7.80 3mjhA1 ALA 111 HA 0.28 -0.00 0.41 -0.75 4.34 4.27 3mjhA1 ALA 111 HB3 0.06 0.06 -0.01 -0.04 1.41 1.48 3mjhA1 LYS 112 H -0.42 0.45 -0.19 -0.55 8.42 7.71 3mjhA1 LYS 112 HA -0.13 0.05 0.41 -0.75 4.32 3.89 3mjhA1 LYS 112 HB2 -0.43 0.12 0.16 -0.04 1.87 1.68 3mjhA1 LYS 112 HB3 -0.34 -0.00 0.02 -0.04 1.79 1.42 3mjhA1 LYS 112 HG2 -1.64 -0.03 0.00 -0.04 1.46 -0.25 3mjhA1 LYS 112 HG3 -1.39 0.18 0.09 -0.04 1.46 0.30 3mjhA1 LYS 112 HD2 -0.71 0.02 -0.01 -0.04 1.69 0.96 3mjhA1 LYS 112 HD3 -1.46 -0.02 -0.03 -0.04 1.68 0.13 3mjhA1 LYS 112 HE2 -0.79 -0.04 -0.06 -0.04 2.99 2.06 3mjhA1 LYS 112 HE3 -0.42 0.01 0.01 -0.04 2.99 2.55 3mjhA1 ASN 113 H -0.15 0.36 -0.26 -0.55 8.53 7.93 3mjhA1 ASN 113 HA -0.08 0.05 0.49 -0.75 4.76 4.47 3mjhA1 ASN 113 HB2 -0.23 0.05 0.13 -0.04 2.88 2.80 3mjhA1 ASN 113 HB3 -0.22 -0.02 0.04 -0.04 2.79 2.54 3mjhA1 ASN 113 HD21 -0.11 -0.02 -0.03 -0.04 7.03 6.83 3mjhA1 ASN 113 HD22 -0.15 -0.05 -0.02 -0.04 7.74 7.48 3mjhA1 TRP 114 H 0.09 0.40 -0.24 -0.55 7.97 7.67 3mjhA1 TRP 114 HA 0.01 0.05 0.60 -0.75 4.62 4.52 3mjhA1 TRP 114 HB2 -0.01 0.13 0.15 -0.04 3.23 3.45 3mjhA1 TRP 114 HB3 0.00 -0.01 -0.09 -0.04 3.23 3.09 3mjhA1 TRP 114 HD1 -0.02 -0.02 -0.16 -0.04 7.22 6.98 3mjhA1 TRP 114 HE1 -0.05 -0.07 -0.18 -0.04 10.20 9.86 3mjhA1 TRP 114 HE3 0.07 0.02 0.01 -0.04 7.59 7.65 3mjhA1 TRP 114 HZ2 -0.14 0.05 -0.04 -0.04 7.44 7.26 3mjhA1 TRP 114 HZ3 0.31 0.04 -0.03 -0.04 7.13 7.41 3mjhA1 TRP 114 HH2 0.02 0.05 0.04 -0.04 7.19 7.25 3mjhA1 VAL 115 H 0.18 0.55 -0.08 -0.55 8.24 8.34 3mjhA1 VAL 115 HA 0.09 0.03 0.40 -0.75 4.13 3.89 3mjhA1 VAL 115 HB 0.18 0.10 0.14 -0.04 2.12 2.50 3mjhA1 VAL 115 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 3mjhA1 VAL 115 HG23 0.16 0.01 -0.05 -0.04 0.95 1.03 3mjhA1 LYS 116 H 0.06 0.45 -0.23 -0.55 8.42 8.15 3mjhA1 LYS 116 HA 0.02 0.08 0.44 -0.75 4.32 4.10 3mjhA1 LYS 116 HB2 0.00 0.11 0.15 -0.04 1.87 2.09 3mjhA1 LYS 116 HB3 -0.01 0.01 0.03 -0.04 1.79 1.79 3mjhA1 LYS 116 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 3mjhA1 LYS 116 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 3mjhA1 LYS 116 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 3mjhA1 LYS 116 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 3mjhA1 LYS 116 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 3mjhA1 LYS 116 HE3 -0.02 0.02 -0.07 -0.04 2.99 2.88 3mjhA1 GLU 117 H 0.04 0.50 -0.09 -0.55 8.60 8.50 3mjhA1 GLU 117 HA 0.04 -0.00 0.44 -0.75 4.29 4.01 3mjhA1 GLU 117 HB2 0.06 -0.00 0.14 -0.04 2.09 2.24 3mjhA1 GLU 117 HB3 0.20 0.09 0.16 -0.04 1.99 2.41 3mjhA1 GLU 117 HG2 0.21 0.02 -0.28 -0.04 2.34 2.26 3mjhA1 GLU 117 HG3 0.17 -0.02 0.01 -0.04 2.34 2.46 3mjhA1 LEU 118 H 0.05 0.58 -0.29 -0.55 8.37 8.16 3mjhA1 LEU 118 HA -0.26 -0.05 0.41 -0.75 4.35 3.70 3mjhA1 LEU 118 HB2 -0.01 0.13 0.10 -0.04 1.64 1.82 3mjhA1 LEU 118 HB3 -0.09 0.02 -0.07 -0.04 1.64 1.46 3mjhA1 LEU 118 HG 0.02 0.13 -0.05 -0.04 1.64 1.69 3mjhA1 LEU 118 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 3mjhA1 LEU 118 HD23 -0.45 -0.02 -0.10 -0.04 0.89 0.27 3mjhA1 GLN 119 H -0.00 0.50 -0.13 -0.55 8.47 8.29 3mjhA1 GLN 119 HA -0.01 0.08 0.37 -0.75 4.36 4.04 3mjhA1 GLN 119 HB2 -0.00 0.04 0.21 -0.04 2.15 2.36 3mjhA1 GLN 119 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.92 3mjhA1 GLN 119 HG2 -0.02 0.02 0.04 -0.04 2.40 2.39 3mjhA1 GLN 119 HG3 -0.02 0.02 0.03 -0.04 2.39 2.38 3mjhA1 GLN 119 HE21 -0.08 -0.07 -0.01 -0.04 6.97 6.77 3mjhA1 GLN 119 HE22 -0.06 0.11 0.02 -0.04 7.69 7.72 3mjhA1 ARG 120 H 0.00 0.45 -0.17 -0.55 8.46 8.20 3mjhA1 ARG 120 HA 0.01 0.06 0.50 -0.75 4.34 4.16 3mjhA1 ARG 120 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 3mjhA1 ARG 120 HB3 0.02 -0.07 0.01 -0.04 1.80 1.72 3mjhA1 ARG 120 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.59 3mjhA1 ARG 120 HG3 0.01 0.08 0.00 -0.04 1.67 1.71 3mjhA1 ARG 120 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.09 3mjhA1 ARG 120 HD3 0.00 -0.05 -0.10 -0.04 3.22 3.03 3mjhA1 GLN 121 H 0.01 0.42 -0.08 -0.55 8.47 8.28 3mjhA1 GLN 121 HA 0.07 0.17 0.85 -0.75 4.36 4.70 3mjhA1 GLN 121 HB2 0.19 0.02 -0.04 -0.04 2.15 2.28 3mjhA1 GLN 121 HB3 0.21 -0.09 0.06 -0.04 2.02 2.16 3mjhA1 GLN 121 HG2 0.07 0.03 -0.32 -0.04 2.40 2.14 3mjhA1 GLN 121 HG3 0.09 0.06 0.00 -0.04 2.39 2.50 3mjhA1 GLN 121 HE21 0.04 -0.06 -0.03 -0.04 6.97 6.88 3mjhA1 GLN 121 HE22 0.04 0.01 -0.05 -0.04 7.69 7.64 3mjhA1 ALA 122 H -0.03 0.50 0.08 -0.55 8.40 8.40 3mjhA1 ALA 122 HA 0.13 0.06 0.77 -0.75 4.34 4.54 3mjhA1 ALA 122 HB3 -0.14 0.01 0.09 -0.04 1.41 1.33 3mjhA1 SER 123 H 0.09 0.09 0.17 -0.55 8.46 8.26 3mjhA1 SER 123 HA 0.05 0.08 0.48 -0.75 4.49 4.34 3mjhA1 SER 123 HB2 0.08 0.17 0.15 -0.04 3.95 4.30 3mjhA1 SER 123 HB3 0.06 -0.11 0.03 -0.04 3.93 3.88 3mjhA1 PRO 124 HA 0.01 0.19 0.43 -0.51 4.44 4.56 3mjhA1 PRO 124 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 3mjhA1 PRO 124 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 3mjhA1 PRO 124 HG2 0.03 -0.03 0.11 -0.04 2.03 2.10 3mjhA1 PRO 124 HG3 0.03 0.02 0.10 -0.04 2.03 2.13 3mjhA1 PRO 124 HD2 0.04 0.00 0.26 -0.04 3.68 3.94 3mjhA1 PRO 124 HD3 0.03 0.22 0.20 -0.04 3.65 4.06 3mjhA1 ASN 125 H 0.04 0.00 -0.29 -0.55 8.53 7.73 3mjhA1 ASN 125 HA 0.02 0.18 0.59 -0.75 4.76 4.80 3mjhA1 ASN 125 HB2 0.04 0.03 0.12 -0.04 2.88 3.04 3mjhA1 ASN 125 HB3 0.04 -0.06 0.05 -0.04 2.79 2.77 3mjhA1 ASN 125 HD21 0.08 -0.02 -0.01 -0.04 7.03 7.05 3mjhA1 ASN 125 HD22 0.07 -0.01 0.02 -0.04 7.74 7.78 3mjhA1 ILE 126 H 0.02 0.42 -0.43 -0.55 8.25 7.71 3mjhA1 ILE 126 HA 0.03 0.09 0.14 -0.75 4.18 3.69 3mjhA1 ILE 126 HB 0.03 0.04 0.00 -0.04 1.89 1.92 3mjhA1 ILE 126 HG12 0.00 -0.05 -0.50 -0.04 1.49 0.90 3mjhA1 ILE 126 HG13 0.04 -0.05 -0.67 -0.04 1.21 0.49 3mjhA1 ILE 126 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 3mjhA1 ILE 126 HD13 0.01 -0.02 -0.27 -0.04 0.88 0.57 3mjhA1 VAL 127 H -0.01 0.59 0.32 -0.55 8.24 8.60 3mjhA1 VAL 127 HA -0.03 0.18 0.88 -0.75 4.13 4.41 3mjhA1 VAL 127 HB -0.06 -0.04 0.26 -0.04 2.12 2.24 3mjhA1 VAL 127 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 3mjhA1 VAL 127 HG23 -0.05 0.05 -0.05 -0.04 0.95 0.86 3mjhA1 ILE 128 H -0.03 0.33 0.15 -0.55 8.25 8.15 3mjhA1 ILE 128 HA -0.04 0.12 0.97 -0.75 4.18 4.47 3mjhA1 ILE 128 HB -0.02 0.07 0.07 -0.04 1.89 1.96 3mjhA1 ILE 128 HG12 -0.02 -0.07 -0.21 -0.04 1.49 1.14 3mjhA1 ILE 128 HG13 -0.02 0.12 -0.34 -0.04 1.21 0.92 3mjhA1 ILE 128 HG23 0.00 -0.05 -0.19 -0.04 0.93 0.65 3mjhA1 ILE 128 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 3mjhA1 ALA 129 H -0.08 0.83 0.45 -0.55 8.40 9.05 3mjhA1 ALA 129 HA -0.03 0.15 1.04 -0.75 4.34 4.74 3mjhA1 ALA 129 HB3 -0.16 -0.02 0.09 -0.04 1.41 1.28 3mjhA1 LEU 130 H 0.08 0.84 0.26 -0.55 8.37 9.01 3mjhA1 LEU 130 HA 0.13 0.26 0.98 -0.75 4.35 4.97 3mjhA1 LEU 130 HB2 0.20 0.05 -0.11 -0.04 1.64 1.74 3mjhA1 LEU 130 HB3 0.37 -0.05 0.00 -0.04 1.64 1.92 3mjhA1 LEU 130 HG 0.62 -0.10 -0.33 -0.04 1.64 1.79 3mjhA1 LEU 130 HD13 0.34 0.06 -0.09 -0.04 0.93 1.20 3mjhA1 LEU 130 HD23 0.23 -0.01 -0.14 -0.04 0.89 0.93 3mjhA1 SER 131 H 0.07 0.68 0.26 -0.55 8.46 8.92 3mjhA1 SER 131 HA -0.09 0.34 1.00 -0.75 4.49 4.99 3mjhA1 SER 131 HB2 -0.14 0.06 -0.07 -0.04 3.95 3.75 3mjhA1 SER 131 HB3 -0.08 0.01 0.02 -0.04 3.93 3.84 3mjhA1 GLY 132 H -0.13 0.62 0.23 -0.55 8.43 8.60 3mjhA1 GLY 132 HA2 -1.39 0.09 0.77 -0.51 4.01 2.98 3mjhA1 GLY 132 HA3 -0.27 0.02 0.37 -0.51 4.01 3.61 3mjhA1 ASN 133 H -0.34 0.74 0.14 -0.55 8.53 8.52 3mjhA1 ASN 133 HA -0.12 0.11 0.48 -0.75 4.76 4.48 3mjhA1 ASN 133 HB2 -0.10 0.00 -0.01 -0.04 2.88 2.73 3mjhA1 ASN 133 HB3 -0.07 0.27 0.09 -0.04 2.79 3.05 3mjhA1 ASN 133 HD21 0.03 -0.16 0.11 -0.04 7.03 6.97 3mjhA1 ASN 133 HD22 0.01 0.60 0.26 -0.04 7.74 8.57 3mjhA1 LYS 134 H -0.06 0.01 0.26 -0.55 8.42 8.08 3mjhA1 LYS 134 HA -0.04 -0.08 0.45 -0.75 4.32 3.90 3mjhA1 LYS 134 HB2 0.00 0.05 0.33 -0.04 1.87 2.22 3mjhA1 LYS 134 HB3 0.01 0.01 0.25 -0.04 1.79 2.02 3mjhA1 LYS 134 HG2 0.02 -0.08 0.02 -0.04 1.46 1.39 3mjhA1 LYS 134 HG3 0.01 0.12 -0.24 -0.04 1.46 1.31 3mjhA1 LYS 134 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 3mjhA1 LYS 134 HD3 0.05 -0.01 0.03 -0.04 1.68 1.71 3mjhA1 LYS 134 HE2 0.08 -0.11 -0.10 -0.04 2.99 2.82 3mjhA1 LYS 134 HE3 0.06 0.08 -0.05 -0.04 2.99 3.03 3mjhA1 ALA 135 H -0.06 0.56 0.09 -0.55 8.40 8.45 3mjhA1 ALA 135 HA -0.01 0.10 0.28 -0.75 4.34 3.96 3mjhA1 ALA 135 HB3 -0.03 0.05 -0.04 -0.04 1.41 1.34 3mjhA1 ASP 136 H -0.05 -0.06 -0.50 -0.55 8.40 7.23 3mjhA1 ASP 136 HA -0.04 0.17 0.56 -0.75 4.63 4.56 3mjhA1 ASP 136 HB2 -0.06 0.11 0.07 -0.04 2.71 2.79 3mjhA1 ASP 136 HB3 -0.08 -0.06 0.07 -0.04 2.70 2.58 3mjhA1 LEU 137 H -0.02 0.50 -0.32 -0.55 8.37 7.99 3mjhA1 LEU 137 HA -0.00 0.18 0.74 -0.75 4.35 4.52 3mjhA1 LEU 137 HB2 0.01 0.15 0.15 -0.04 1.64 1.91 3mjhA1 LEU 137 HB3 0.01 -0.01 0.17 -0.04 1.64 1.77 3mjhA1 LEU 137 HG 0.00 -0.12 -0.01 -0.04 1.64 1.47 3mjhA1 LEU 137 HD13 0.03 0.01 0.04 -0.04 0.93 0.96 3mjhA1 LEU 137 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 3mjhA1 ALA 138 H -0.01 0.33 -0.56 -0.55 8.40 7.61 3mjhA1 ALA 138 HA 0.01 0.02 0.20 -0.75 4.34 3.82 3mjhA1 ALA 138 HB3 0.00 0.07 0.07 -0.04 1.41 1.51 3mjhA1 ASN 139 H 0.00 0.09 -0.35 -0.55 8.53 7.73 3mjhA1 ASN 139 HA 0.01 0.15 0.62 -0.75 4.76 4.78 3mjhA1 ASN 139 HB2 0.00 0.04 0.13 -0.04 2.88 3.02 3mjhA1 ASN 139 HB3 0.00 -0.02 0.07 -0.04 2.79 2.79 3mjhA1 ASN 139 HD21 0.01 -0.00 -0.08 -0.04 7.03 6.92 3mjhA1 ASN 139 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 3mjhA1 LYS 140 H 0.01 0.42 -0.36 -0.55 8.42 7.94 3mjhA1 LYS 140 HA 0.02 0.22 0.81 -0.75 4.32 4.62 3mjhA1 LYS 140 HB2 0.02 -0.00 0.06 -0.04 1.87 1.91 3mjhA1 LYS 140 HB3 0.02 -0.00 0.18 -0.04 1.79 1.95 3mjhA1 LYS 140 HG2 0.02 0.05 -0.06 -0.04 1.46 1.43 3mjhA1 LYS 140 HG3 0.01 -0.12 -0.19 -0.04 1.46 1.12 3mjhA1 LYS 140 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 3mjhA1 LYS 140 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 3mjhA1 LYS 140 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 3mjhA1 LYS 140 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 3mjhA1 ARG 141 H 0.02 0.35 -0.35 -0.55 8.46 7.93 3mjhA1 ARG 141 HA 0.04 -0.09 0.22 -0.75 4.34 3.76 3mjhA1 ARG 141 HB2 0.03 0.01 0.14 -0.04 1.90 2.03 3mjhA1 ARG 141 HB3 0.02 0.04 0.06 -0.04 1.80 1.88 3mjhA1 ARG 141 HG2 0.03 -0.06 -0.54 -0.04 1.67 1.06 3mjhA1 ARG 141 HG3 0.05 0.02 -0.04 -0.04 1.67 1.66 3mjhA1 ARG 141 HD2 0.03 0.03 -0.09 -0.04 3.22 3.15 3mjhA1 ARG 141 HD3 0.05 -0.15 -0.15 -0.04 3.22 2.93 3mjhA1 ALA 142 H 0.04 0.54 0.43 -0.55 8.40 8.87 3mjhA1 ALA 142 HA 0.01 0.21 0.79 -0.75 4.34 4.60 3mjhA1 ALA 142 HB3 0.03 -0.01 -0.05 -0.04 1.41 1.33 3mjhA1 VAL 143 H 0.03 0.42 0.23 -0.55 8.24 8.38 3mjhA1 VAL 143 HA -0.13 0.14 0.87 -0.75 4.13 4.26 3mjhA1 VAL 143 HB 0.05 -0.05 0.12 -0.04 2.12 2.21 3mjhA1 VAL 143 HG13 -0.82 0.03 -0.13 -0.04 0.97 0.00 3mjhA1 VAL 143 HG23 -0.07 -0.00 -0.17 -0.04 0.95 0.67 3mjhA1 ASP 144 H -0.09 0.20 0.10 -0.55 8.40 8.06 3mjhA1 ASP 144 HA 0.03 0.11 0.42 -0.75 4.63 4.44 3mjhA1 ASP 144 HB2 -0.01 0.15 0.09 -0.04 2.71 2.90 3mjhA1 ASP 144 HB3 -0.04 -0.09 0.09 -0.04 2.70 2.61 3mjhA1 PHE 145 H 0.20 0.21 0.18 -0.55 8.34 8.38 3mjhA1 PHE 145 HA 0.14 0.10 0.38 -0.75 4.62 4.48 3mjhA1 PHE 145 HB2 0.08 0.06 0.15 -0.04 3.15 3.39 3mjhA1 PHE 145 HB3 0.05 -0.01 0.14 -0.04 3.06 3.20 3mjhA1 PHE 145 HD2 0.11 -0.01 -0.13 -0.04 7.28 7.20 3mjhA1 PHE 145 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 3mjhA1 PHE 145 HZ 0.09 0.09 -0.02 -0.04 7.32 7.44 3mjhA1 GLN 146 H 0.18 0.12 -0.12 -0.55 8.47 8.10 3mjhA1 GLN 146 HA 0.09 0.11 0.28 -0.75 4.36 4.08 3mjhA1 GLN 146 HB2 0.15 -0.01 0.08 -0.04 2.15 2.33 3mjhA1 GLN 146 HB3 0.05 0.05 -0.05 -0.04 2.02 2.04 3mjhA1 GLN 146 HG2 0.08 0.06 0.00 -0.04 2.40 2.50 3mjhA1 GLN 146 HG3 0.06 0.02 0.04 -0.04 2.39 2.47 3mjhA1 GLN 146 HE21 0.29 0.04 -0.03 -0.04 6.97 7.23 3mjhA1 GLN 146 HE22 0.20 -0.02 -0.01 -0.04 7.69 7.83 3mjhA1 GLU 147 H -0.07 0.07 -0.35 -0.55 8.60 7.71 3mjhA1 GLU 147 HA -0.05 0.12 0.52 -0.75 4.29 4.12 3mjhA1 GLU 147 HB2 -0.07 0.00 0.07 -0.04 2.09 2.05 3mjhA1 GLU 147 HB3 -0.19 0.07 0.08 -0.04 1.99 1.92 3mjhA1 GLU 147 HG2 -0.24 0.02 -0.34 -0.04 2.34 1.74 3mjhA1 GLU 147 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 3mjhA1 ALA 148 H -0.37 0.39 -0.18 -0.55 8.40 7.70 3mjhA1 ALA 148 HA -0.26 0.07 0.39 -0.75 4.34 3.78 3mjhA1 ALA 148 HB3 -0.78 0.02 -0.00 -0.04 1.41 0.60 3mjhA1 GLN 149 H -0.56 0.54 -0.08 -0.55 8.47 7.82 3mjhA1 GLN 149 HA -0.36 0.04 0.40 -0.75 4.36 3.69 3mjhA1 GLN 149 HB2 -0.48 0.01 0.04 -0.04 2.15 1.69 3mjhA1 GLN 149 HB3 -0.10 0.03 0.08 -0.04 2.02 1.99 3mjhA1 GLN 149 HG2 0.20 -0.01 -0.03 -0.04 2.40 2.51 3mjhA1 GLN 149 HG3 0.04 0.02 -0.12 -0.04 2.39 2.29 3mjhA1 GLN 149 HE21 0.17 0.05 0.07 -0.04 6.97 7.22 3mjhA1 GLN 149 HE22 0.04 -0.10 0.14 -0.04 7.69 7.73 3mjhA1 SER 150 H -0.11 0.46 -0.27 -0.55 8.46 8.00 3mjhA1 SER 150 HA -0.02 0.02 0.39 -0.75 4.49 4.13 3mjhA1 SER 150 HB2 -0.01 0.09 0.19 -0.04 3.95 4.18 3mjhA1 SER 150 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 3mjhA1 TYR 151 H 0.06 0.39 -0.25 -0.55 8.29 7.94 3mjhA1 TYR 151 HA -0.04 0.06 0.46 -0.75 4.56 4.28 3mjhA1 TYR 151 HB2 0.03 -0.02 0.07 -0.04 3.06 3.10 3mjhA1 TYR 151 HB3 0.00 0.06 0.12 -0.04 2.98 3.13 3mjhA1 TYR 151 HD2 -0.04 -0.00 -0.09 -0.04 7.15 6.97 3mjhA1 TYR 151 HE2 -0.09 -0.00 -0.09 -0.04 6.85 6.63 3mjhA1 ALA 152 H -0.09 0.51 -0.16 -0.55 8.40 8.12 3mjhA1 ALA 152 HA -0.17 0.01 0.38 -0.75 4.34 3.80 3mjhA1 ALA 152 HB3 -0.03 0.03 0.01 -0.04 1.41 1.39 3mjhA1 ASP 153 H -0.06 0.78 0.05 -0.55 8.40 8.63 3mjhA1 ASP 153 HA -0.03 0.05 0.49 -0.75 4.63 4.38 3mjhA1 ASP 153 HB2 -0.02 0.04 0.17 -0.04 2.71 2.86 3mjhA1 ASP 153 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.64 3mjhA1 ASP 154 H -0.09 0.49 -0.24 -0.55 8.40 8.01 3mjhA1 ASP 154 HA -0.06 0.00 0.38 -0.75 4.63 4.20 3mjhA1 ASP 154 HB2 -0.11 0.12 0.11 -0.04 2.71 2.79 3mjhA1 ASP 154 HB3 -0.07 -0.05 0.07 -0.04 2.70 2.59 3mjhA1 ASN 155 H -0.17 0.33 -0.60 -0.55 8.53 7.54 3mjhA1 ASN 155 HA -0.12 0.17 0.87 -0.75 4.76 4.92 3mjhA1 ASN 155 HB2 -0.41 0.05 0.04 -0.04 2.88 2.52 3mjhA1 ASN 155 HB3 -0.21 -0.03 0.11 -0.04 2.79 2.62 3mjhA1 ASN 155 HD21 -0.42 -0.13 -0.08 -0.04 7.03 6.37 3mjhA1 ASN 155 HD22 -0.99 0.50 0.02 -0.04 7.74 7.23 3mjhA1 SER 156 H -0.08 0.31 -0.05 -0.55 8.46 8.10 3mjhA1 SER 156 HA -0.04 0.00 0.34 -0.75 4.49 4.04 3mjhA1 SER 156 HB2 -0.04 0.10 -0.23 -0.04 3.95 3.74 3mjhA1 SER 156 HB3 -0.03 -0.01 0.25 -0.04 3.93 4.09 3mjhA1 LEU 157 H -0.08 0.42 -0.14 -0.55 8.37 8.02 3mjhA1 LEU 157 HA -0.02 0.33 0.85 -0.75 4.35 4.75 3mjhA1 LEU 157 HB2 -0.01 -0.19 -0.09 -0.04 1.64 1.31 3mjhA1 LEU 157 HB3 0.02 -0.05 -0.16 -0.04 1.64 1.40 3mjhA1 LEU 157 HG -0.17 0.04 -0.14 -0.04 1.64 1.33 3mjhA1 LEU 157 HD13 -0.07 -0.05 -0.17 -0.04 0.93 0.60 3mjhA1 LEU 157 HD23 -0.05 0.03 -0.16 -0.04 0.89 0.67 3mjhA1 LEU 158 H -0.01 0.61 0.34 -0.55 8.37 8.77 3mjhA1 LEU 158 HA 0.03 0.11 0.75 -0.75 4.35 4.48 3mjhA1 LEU 158 HB2 -0.05 -0.09 0.17 -0.04 1.64 1.63 3mjhA1 LEU 158 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.49 3mjhA1 LEU 158 HG -0.03 0.14 -0.02 -0.04 1.64 1.69 3mjhA1 LEU 158 HD13 -0.05 -0.02 -0.25 -0.04 0.93 0.57 3mjhA1 LEU 158 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 3mjhA1 PHE 159 H 0.14 0.24 0.12 -0.55 8.34 8.28 3mjhA1 PHE 159 HA -0.02 0.36 1.13 -0.75 4.62 5.34 3mjhA1 PHE 159 HB2 0.01 0.01 -0.15 -0.04 3.15 2.98 3mjhA1 PHE 159 HB3 -0.04 0.02 0.05 -0.04 3.06 3.04 3mjhA1 PHE 159 HD2 -0.09 0.07 -0.15 -0.04 7.28 7.06 3mjhA1 PHE 159 HE2 -0.85 -0.06 -0.15 -0.04 7.38 6.29 3mjhA1 PHE 159 HZ -0.20 -0.05 -0.10 -0.04 7.32 6.93 3mjhA1 MET 160 H -0.35 0.57 0.32 -0.55 8.47 8.47 3mjhA1 MET 160 HA -0.56 0.11 0.46 -0.75 4.52 3.78 3mjhA1 MET 160 HB2 -0.22 -0.04 -0.07 -0.04 2.15 1.78 3mjhA1 MET 160 HB3 -0.19 0.03 0.02 -0.04 2.03 1.85 3mjhA1 MET 160 HG2 -0.12 0.08 0.00 -0.04 2.63 2.56 3mjhA1 MET 160 HG3 -0.14 -0.01 -0.49 -0.04 2.56 1.88 3mjhA1 MET 160 HE3 -0.05 0.04 -0.17 -0.04 2.10 1.89 3mjhA1 GLU 161 H -0.27 0.17 0.12 -0.55 8.60 8.08 3mjhA1 GLU 161 HA -0.20 0.09 0.98 -0.75 4.29 4.41 3mjhA1 GLU 161 HB2 0.02 -0.02 0.16 -0.04 2.09 2.21 3mjhA1 GLU 161 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 3mjhA1 GLU 161 HG2 0.08 0.02 0.12 -0.04 2.34 2.52 3mjhA1 GLU 161 HG3 0.12 -0.04 -0.02 -0.04 2.34 2.36 3mjhA1 THR 162 H -0.14 0.44 0.08 -0.55 8.28 8.12 3mjhA1 THR 162 HA -0.09 0.39 0.78 -0.75 4.39 4.71 3mjhA1 THR 162 HB -0.08 0.02 -0.14 -0.04 4.32 4.07 3mjhA1 THR 162 HG23 -0.15 0.06 -0.34 -0.04 1.22 0.75 3mjhA1 SER 163 H -0.08 0.73 0.08 -0.55 8.46 8.64 3mjhA1 SER 163 HA -0.09 -0.10 0.56 -0.75 4.49 4.10 3mjhA1 SER 163 HB2 -0.09 0.04 0.05 -0.04 3.95 3.91 3mjhA1 SER 163 HB3 -0.10 0.02 0.16 -0.04 3.93 3.97 3mjhA1 ALA 164 H -0.07 0.13 0.03 -0.55 8.40 7.94 3mjhA1 ALA 164 HA -0.05 0.19 0.47 -0.75 4.34 4.19 3mjhA1 ALA 164 HB3 0.10 0.06 -0.16 -0.04 1.41 1.36 3mjhA1 LYS 165 H -0.44 -0.08 -0.20 -0.55 8.42 7.14 3mjhA1 LYS 165 HA -2.08 0.15 0.31 -0.75 4.32 1.94 3mjhA1 LYS 165 HB2 -0.71 -0.04 0.05 -0.04 1.87 1.13 3mjhA1 LYS 165 HB3 -0.37 -0.12 0.07 -0.04 1.79 1.32 3mjhA1 LYS 165 HG2 -0.28 0.07 -0.18 -0.04 1.46 1.04 3mjhA1 LYS 165 HG3 -0.57 0.04 -0.04 -0.04 1.46 0.85 3mjhA1 LYS 165 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 3mjhA1 LYS 165 HD3 -0.11 -0.07 -0.03 -0.04 1.68 1.43 3mjhA1 LYS 165 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.87 3mjhA1 LYS 165 HE3 0.01 0.04 -0.05 -0.04 2.99 2.95 3mjhA1 THR 166 H -0.24 -0.12 -0.12 -0.55 8.28 7.26 3mjhA1 THR 166 HA -0.14 0.26 0.60 -0.75 4.39 4.36 3mjhA1 THR 166 HB -0.08 0.10 0.07 -0.04 4.32 4.37 3mjhA1 THR 166 HG23 -0.11 -0.00 -0.01 -0.04 1.22 1.06 3mjhA1 SER 167 H -0.14 0.30 -0.22 -0.55 8.46 7.85 3mjhA1 SER 167 HA -0.05 0.05 0.25 -0.75 4.49 3.98 3mjhA1 SER 167 HB2 -0.02 -0.08 0.14 -0.04 3.95 3.96 3mjhA1 SER 167 HB3 -0.05 0.11 -0.23 -0.04 3.93 3.72 3mjhA1 MET 168 H -0.08 -0.01 -0.12 -0.55 8.47 7.71 3mjhA1 MET 168 HA -0.04 0.09 0.33 -0.75 4.52 4.13 3mjhA1 MET 168 HB2 -0.06 0.05 0.03 -0.04 2.15 2.14 3mjhA1 MET 168 HB3 -0.07 -0.20 0.05 -0.04 2.03 1.77 3mjhA1 MET 168 HG2 -0.06 0.09 -0.23 -0.04 2.63 2.39 3mjhA1 MET 168 HG3 -0.05 0.05 -0.02 -0.04 2.56 2.51 3mjhA1 MET 168 HE3 -0.06 0.00 -0.27 -0.04 2.10 1.73 3mjhA1 ASN 169 H -0.03 0.19 0.22 -0.55 8.53 8.37 3mjhA1 ASN 169 HA -0.03 -0.00 0.34 -0.75 4.76 4.31 3mjhA1 ASN 169 HB2 -0.08 0.20 -0.15 -0.04 2.88 2.80 3mjhA1 ASN 169 HB3 -0.09 -0.03 0.10 -0.04 2.79 2.72 3mjhA1 ASN 169 HD21 -0.07 -0.03 0.02 -0.04 7.03 6.91 3mjhA1 ASN 169 HD22 -0.09 0.52 0.09 -0.04 7.74 8.23 3mjhA1 VAL 170 H -0.01 0.45 -0.46 -0.55 8.24 7.68 3mjhA1 VAL 170 HA 0.01 0.05 0.32 -0.75 4.13 3.75 3mjhA1 VAL 170 HB 0.05 0.11 0.05 -0.04 2.12 2.29 3mjhA1 VAL 170 HG13 0.18 0.02 -0.21 -0.04 0.97 0.93 3mjhA1 VAL 170 HG23 0.00 -0.00 -0.25 -0.04 0.95 0.66 3mjhA1 ASN 171 H 0.09 0.19 0.02 -0.55 8.53 8.29 3mjhA1 ASN 171 HA 0.25 0.16 0.51 -0.75 4.76 4.92 3mjhA1 ASN 171 HB2 0.08 -0.05 0.07 -0.04 2.88 2.94 3mjhA1 ASN 171 HB3 0.14 0.07 0.02 -0.04 2.79 2.99 3mjhA1 ASN 171 HD21 0.05 0.09 0.03 -0.04 7.03 7.16 3mjhA1 ASN 171 HD22 0.05 -0.03 0.03 -0.04 7.74 7.76 3mjhA1 GLU 172 H 0.02 -0.02 -0.49 -0.55 8.60 7.56 3mjhA1 GLU 172 HA 0.02 0.10 0.23 -0.75 4.29 3.88 3mjhA1 GLU 172 HB2 -0.03 -0.05 0.03 -0.04 2.09 2.00 3mjhA1 GLU 172 HB3 -0.03 0.08 -0.05 -0.04 1.99 1.94 3mjhA1 GLU 172 HG2 -0.02 0.05 0.02 -0.04 2.34 2.34 3mjhA1 GLU 172 HG3 0.00 0.07 -0.01 -0.04 2.34 2.37 3mjhA1 ILE 173 H -0.08 0.42 -0.28 -0.55 8.25 7.76 3mjhA1 ILE 173 HA -0.14 0.07 0.39 -0.75 4.18 3.74 3mjhA1 ILE 173 HB -0.18 0.05 0.03 -0.04 1.89 1.75 3mjhA1 ILE 173 HG12 -0.31 0.01 -0.11 -0.04 1.49 1.04 3mjhA1 ILE 173 HG13 -0.18 0.01 -0.08 -0.04 1.21 0.91 3mjhA1 ILE 173 HG23 -0.45 0.04 -0.05 -0.04 0.93 0.43 3mjhA1 ILE 173 HD13 -0.21 -0.00 -0.18 -0.04 0.88 0.45 3mjhA1 PHE 174 H -0.11 0.33 -0.22 -0.55 8.34 7.78 3mjhA1 PHE 174 HA -0.39 0.05 0.38 -0.75 4.62 3.90 3mjhA1 PHE 174 HB2 -0.75 0.09 0.08 -0.04 3.15 2.53 3mjhA1 PHE 174 HB3 -0.60 0.03 -0.08 -0.04 3.06 2.37 3mjhA1 PHE 174 HD2 -1.05 0.16 -0.04 -0.04 7.28 6.31 3mjhA1 PHE 174 HE2 -0.39 -0.02 -0.17 -0.04 7.38 6.76 3mjhA1 PHE 174 HZ -0.22 -0.07 -0.17 -0.04 7.32 6.81 3mjhA1 MET 175 H 0.06 0.48 -0.21 -0.55 8.47 8.25 3mjhA1 MET 175 HA 0.15 0.05 0.49 -0.75 4.52 4.46 3mjhA1 MET 175 HB2 0.11 0.00 0.04 -0.04 2.15 2.26 3mjhA1 MET 175 HB3 0.05 0.04 0.07 -0.04 2.03 2.14 3mjhA1 MET 175 HG2 0.05 -0.04 -0.05 -0.04 2.63 2.55 3mjhA1 MET 175 HG3 0.04 0.02 -0.23 -0.04 2.56 2.35 3mjhA1 MET 175 HE3 0.08 0.02 0.00 -0.04 2.10 2.16 3mjhA1 ALA 176 H -0.02 0.42 -0.25 -0.55 8.40 8.00 3mjhA1 ALA 176 HA -0.00 0.02 0.37 -0.75 4.34 3.98 3mjhA1 ALA 176 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 3mjhA1 ILE 177 H -0.07 0.40 -0.21 -0.55 8.25 7.83 3mjhA1 ILE 177 HA -0.05 0.06 0.45 -0.75 4.18 3.89 3mjhA1 ILE 177 HB -0.07 0.08 0.10 -0.04 1.89 1.96 3mjhA1 ILE 177 HG12 -0.14 0.03 -0.08 -0.04 1.49 1.26 3mjhA1 ILE 177 HG13 -0.18 0.03 0.00 -0.04 1.21 1.03 3mjhA1 ILE 177 HG23 0.01 0.00 -0.17 -0.04 0.93 0.72 3mjhA1 ILE 177 HD13 -0.47 -0.05 -0.14 -0.04 0.88 0.18 3mjhA1 ALA 178 H 0.20 0.47 -0.20 -0.55 8.40 8.32 3mjhA1 ALA 178 HA 0.03 0.01 0.20 -0.75 4.34 3.83 3mjhA1 ALA 178 HB3 0.15 0.02 0.02 -0.04 1.41 1.55 3mjhA1 LYS 179 H 0.03 0.30 -0.51 -0.55 8.42 7.69 3mjhA1 LYS 179 HA 0.02 -0.03 0.33 -0.75 4.32 3.88 3mjhA1 LYS 179 HB2 0.02 0.12 0.13 -0.04 1.87 2.10 3mjhA1 LYS 179 HB3 0.00 0.06 -0.02 -0.04 1.79 1.79 3mjhA1 LYS 179 HG2 0.01 -0.00 0.02 -0.04 1.46 1.46 3mjhA1 LYS 179 HG3 0.02 -0.07 -0.01 -0.04 1.46 1.36 3mjhA1 LYS 179 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.55 3mjhA1 LYS 179 HD3 0.01 0.05 -0.05 -0.04 1.68 1.65 3mjhA1 LYS 179 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 3mjhA1 LYS 179 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.87 3mjhA1 LYS 180 H -0.02 0.33 -0.18 -0.55 8.42 8.00 3mjhA1 LYS 180 HA -0.01 -0.02 0.42 -0.75 4.32 3.96 3mjhA1 LYS 180 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 3mjhA1 LYS 180 HB3 -0.04 0.05 0.09 -0.04 1.79 1.85 3mjhA1 LYS 180 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.39 3mjhA1 LYS 180 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 3mjhA1 LYS 180 HD2 -0.02 -0.08 -0.03 -0.04 1.69 1.53 3mjhA1 LYS 180 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 3mjhA1 LYS 180 HE2 -0.02 0.06 0.05 -0.04 2.99 3.03 3mjhA1 LYS 180 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 3mjhA1 LEU 181 H -0.09 0.33 -0.23 -0.55 8.37 7.83 3mjhA1 LEU 181 HA -0.14 0.06 0.42 -0.75 4.35 3.93 3mjhA1 LEU 181 HB2 -0.37 0.07 -0.04 -0.04 1.64 1.26 3mjhA1 LEU 181 HB3 -0.85 0.05 -0.12 -0.04 1.64 0.68 3mjhA1 LEU 181 HG -0.22 0.03 -0.08 -0.04 1.64 1.34 3mjhA1 LEU 181 HD13 -0.74 -0.05 -0.23 -0.04 0.93 -0.13 3mjhA1 LEU 181 HD23 -0.37 0.01 -0.04 -0.04 0.89 0.45 3mjhA1 PRO 182 HA 0.05 0.01 0.53 -0.51 4.44 4.52 3mjhA1 PRO 182 HB2 0.10 -0.03 0.01 -0.04 2.28 2.32 3mjhA1 PRO 182 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 3mjhA1 PRO 182 HG2 0.20 -0.01 0.14 -0.04 2.03 2.32 3mjhA1 PRO 182 HG3 0.08 0.02 0.11 -0.04 2.03 2.20 3mjhA1 PRO 182 HD2 -0.07 0.05 0.22 -0.04 3.68 3.84 3mjhA1 PRO 182 HD3 -0.01 0.21 0.22 -0.04 3.65 4.03 3mjhA1 LYS 183 H 0.07 0.08 0.07 -0.55 8.42 8.09 3mjhA1 LYS 183 HA 0.18 0.22 0.66 -0.75 4.32 4.63 3mjhA1 LYS 183 HB2 0.06 0.04 0.00 -0.04 1.87 1.94 3mjhA1 LYS 183 HB3 0.08 -0.05 -0.03 -0.04 1.79 1.75 3mjhA1 LYS 183 HG2 0.23 -0.09 -0.19 -0.04 1.46 1.37 3mjhA1 LYS 183 HG3 0.12 0.20 -0.56 -0.04 1.46 1.18 3mjhA1 LYS 183 HD2 0.07 -0.11 -0.11 -0.04 1.69 1.49 3mjhA1 LYS 183 HD3 0.07 0.04 -0.11 -0.04 1.68 1.63 3mjhA1 LYS 183 HE2 0.04 -0.12 -0.04 -0.04 2.99 2.83 3mjhA1 LYS 183 HE3 0.03 -0.17 -0.09 -0.04 2.99 2.72