============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 33 0.840 18.769 30.648 63.031 -99.200 -91.000 TRP 36 1.040 12.600 19.351 65.337 -99.200 -91.000 TRP6 36 1.020 10.344 18.784 65.711 -99.200 -91.000 HIS 43 0.900 14.339 12.233 83.708 -99.200 -91.000 PHE 45 1.000 16.006 15.697 78.118 -99.200 -91.000 PHE 63 1.000 16.155 10.518 64.461 -99.200 -91.000 TYR 87 0.840 11.940 11.880 68.865 -99.200 -91.000 PHE 88 1.000 10.295 17.619 75.879 -99.200 -91.000 TRP 92 1.040 16.242 33.634 69.371 -99.200 -91.000 TRP6 92 1.020 16.888 33.327 71.621 -99.200 -91.000 TYR 93 0.840 8.604 32.087 69.515 -99.200 -91.000 HIS 96 0.900 11.067 34.306 74.773 -99.200 -91.000 PHE 99 1.000 13.555 23.949 75.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oaxM1 ALA 2 HA -0.21 -0.13 0.20 -0.75 4.34 3.45 1oaxM1 ALA 2 HB3 -0.85 -0.02 -0.00 -0.04 1.41 0.50 1oaxM1 VAL 3 H -0.07 0.02 0.04 -0.55 8.24 7.68 1oaxM1 VAL 3 HA 0.00 0.24 1.08 -0.75 4.13 4.69 1oaxM1 VAL 3 HB -0.01 -0.06 0.11 -0.04 2.12 2.12 1oaxM1 VAL 3 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.70 1oaxM1 VAL 3 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.75 1oaxM1 VAL 4 H 0.07 0.21 0.06 -0.55 8.24 8.03 1oaxM1 VAL 4 HA 0.07 0.21 0.51 -0.75 4.13 4.16 1oaxM1 VAL 4 HB 0.08 0.18 0.02 -0.04 2.12 2.35 1oaxM1 VAL 4 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1oaxM1 VAL 4 HG23 0.13 0.03 -0.06 -0.04 0.95 1.01 1oaxM1 THR 5 H 0.04 0.31 0.18 -0.55 8.28 8.27 1oaxM1 THR 5 HA 0.05 0.24 1.09 -0.75 4.39 5.03 1oaxM1 THR 5 HB 0.04 -0.13 0.07 -0.04 4.32 4.26 1oaxM1 THR 5 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 1oaxM1 GLN 6 H 0.06 0.25 0.20 -0.55 8.47 8.44 1oaxM1 GLN 6 HA 0.09 0.26 0.86 -0.75 4.36 4.81 1oaxM1 GLN 6 HB2 0.07 -0.11 -0.05 -0.04 2.15 2.03 1oaxM1 GLN 6 HB3 0.10 0.09 0.03 -0.04 2.02 2.20 1oaxM1 GLN 6 HG2 0.08 0.36 0.15 -0.04 2.40 2.95 1oaxM1 GLN 6 HG3 0.05 -0.06 -0.21 -0.04 2.39 2.12 1oaxM1 GLN 6 HE21 0.18 0.28 0.14 -0.04 6.97 7.54 1oaxM1 GLN 6 HE22 0.34 0.06 0.04 -0.04 7.69 8.09 1oaxM1 GLU 7 H 0.08 0.13 0.15 -0.55 8.60 8.41 1oaxM1 GLU 7 HA 0.04 0.06 0.65 -0.75 4.29 4.28 1oaxM1 GLU 7 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 1oaxM1 GLU 7 HB3 0.04 -0.00 0.10 -0.04 1.99 2.09 1oaxM1 GLU 7 HG2 0.06 -0.03 0.11 -0.04 2.34 2.43 1oaxM1 GLU 7 HG3 0.03 0.13 0.07 -0.04 2.34 2.52 1oaxM1 SER 8 H 0.03 0.13 0.21 -0.55 8.46 8.28 1oaxM1 SER 8 HA 0.03 0.15 0.31 -0.75 4.49 4.23 1oaxM1 SER 8 HB2 0.03 0.04 0.16 -0.04 3.95 4.15 1oaxM1 SER 8 HB3 0.03 -0.05 0.21 -0.04 3.93 4.07 1oaxM1 ALA 9 H 0.03 0.10 -0.35 -0.55 8.40 7.63 1oaxM1 ALA 9 HA 0.02 0.12 0.76 -0.75 4.34 4.49 1oaxM1 ALA 9 HB3 0.02 0.01 -0.05 -0.04 1.41 1.34 1oaxM1 LEU 10 H 0.02 0.71 0.22 -0.55 8.37 8.78 1oaxM1 LEU 10 HA 0.01 0.03 0.77 -0.75 4.35 4.40 1oaxM1 LEU 10 HB2 0.02 -0.03 -0.11 -0.04 1.64 1.47 1oaxM1 LEU 10 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.60 1oaxM1 LEU 10 HG 0.03 -0.02 -0.45 -0.04 1.64 1.15 1oaxM1 LEU 10 HD13 0.00 -0.04 0.07 -0.04 0.93 0.93 1oaxM1 LEU 10 HD23 0.01 -0.01 0.35 -0.04 0.89 1.19 1oaxM1 THR 11 H -0.00 0.18 0.21 -0.55 8.28 8.12 1oaxM1 THR 11 HA 0.00 0.24 1.32 -0.75 4.39 5.21 1oaxM1 THR 11 HB -0.00 -0.04 0.10 -0.04 4.32 4.34 1oaxM1 THR 11 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 1oaxM1 THR 12 H -0.01 0.64 0.34 -0.55 8.28 8.71 1oaxM1 THR 12 HA -0.02 0.09 0.43 -0.75 4.39 4.14 1oaxM1 THR 12 HB -0.04 0.02 -0.42 -0.04 4.32 3.85 1oaxM1 THR 12 HG23 -0.04 -0.00 -0.17 -0.04 1.22 0.97 1oaxM1 SER 13 H -0.03 0.25 0.15 -0.55 8.46 8.29 1oaxM1 SER 13 HA -0.01 -0.03 0.75 -0.75 4.49 4.44 1oaxM1 SER 13 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.89 1oaxM1 SER 13 HB3 -0.01 0.09 0.11 -0.04 3.93 4.08 1oaxM1 PRO 14 HA -0.03 0.45 0.55 -0.51 4.44 4.89 1oaxM1 PRO 14 HB2 -0.02 0.03 0.05 -0.04 2.28 2.30 1oaxM1 PRO 14 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 1oaxM1 PRO 14 HG2 -0.01 0.10 0.05 -0.04 2.03 2.12 1oaxM1 PRO 14 HG3 -0.01 0.06 -0.02 -0.04 2.03 2.03 1oaxM1 PRO 14 HD2 -0.01 0.11 0.18 -0.04 3.68 3.91 1oaxM1 PRO 14 HD3 -0.01 -0.03 0.03 -0.04 3.65 3.61 1oaxM1 GLY 15 H -0.04 0.51 0.11 -0.55 8.43 8.46 1oaxM1 GLY 15 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.78 1oaxM1 GLY 15 HA3 -0.03 0.09 0.56 -0.51 4.01 4.12 1oaxM1 GLU 16 H -0.04 0.30 -0.68 -0.55 8.60 7.64 1oaxM1 GLU 16 HA -0.04 0.06 0.40 -0.75 4.29 3.96 1oaxM1 GLU 16 HB2 -0.04 -0.00 0.05 -0.04 2.09 2.05 1oaxM1 GLU 16 HB3 -0.04 0.01 0.17 -0.04 1.99 2.08 1oaxM1 GLU 16 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 1oaxM1 GLU 16 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 1oaxM1 THR 17 H -0.05 0.18 0.24 -0.55 8.28 8.10 1oaxM1 THR 17 HA -0.09 0.30 1.06 -0.75 4.39 4.91 1oaxM1 THR 17 HB -0.05 -0.03 0.15 -0.04 4.32 4.35 1oaxM1 THR 17 HG23 -0.08 0.02 -0.05 -0.04 1.22 1.07 1oaxM1 VAL 18 H -0.11 0.46 0.27 -0.55 8.24 8.32 1oaxM1 VAL 18 HA -0.06 0.15 0.94 -0.75 4.13 4.41 1oaxM1 VAL 18 HB -0.07 -0.08 -0.19 -0.04 2.12 1.74 1oaxM1 VAL 18 HG13 -0.14 0.02 -0.14 -0.04 0.97 0.67 1oaxM1 VAL 18 HG23 -0.05 0.05 -0.06 -0.04 0.95 0.84 1oaxM1 THR 19 H -0.06 0.11 0.15 -0.55 8.28 7.94 1oaxM1 THR 19 HA -0.14 0.28 1.16 -0.75 4.39 4.94 1oaxM1 THR 19 HB -0.04 -0.02 0.05 -0.04 4.32 4.26 1oaxM1 THR 19 HG23 -0.05 0.03 -0.01 -0.04 1.22 1.14 1oaxM1 LEU 20 H -0.16 0.10 0.19 -0.55 8.37 7.96 1oaxM1 LEU 20 HA 0.00 0.19 0.69 -0.75 4.35 4.48 1oaxM1 LEU 20 HB2 -0.43 0.02 0.05 -0.04 1.64 1.24 1oaxM1 LEU 20 HB3 0.16 -0.07 0.13 -0.04 1.64 1.81 1oaxM1 LEU 20 HG -0.04 0.01 0.04 -0.04 1.64 1.61 1oaxM1 LEU 20 HD13 -0.26 0.02 -0.49 -0.04 0.93 0.16 1oaxM1 LEU 20 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.66 1oaxM1 THR 21 H 0.25 0.18 0.23 -0.55 8.28 8.38 1oaxM1 THR 21 HA 0.31 0.35 1.07 -0.75 4.39 5.37 1oaxM1 THR 21 HB 0.11 -0.08 -0.05 -0.04 4.32 4.25 1oaxM1 THR 21 HG23 0.10 0.01 -0.11 -0.04 1.22 1.18 1oaxM1 CYS 22 H 0.20 0.61 0.26 -0.55 8.50 9.02 1oaxM1 CYS 22 HA 0.03 0.22 1.05 -0.75 4.58 5.12 1oaxM1 CYS 22 HB2 -0.06 -0.02 -0.08 -0.04 2.97 2.77 1oaxM1 CYS 22 HB3 -0.01 -0.14 0.17 -0.04 2.97 2.94 1oaxM1 ARG 23 H 0.05 0.80 0.31 -0.55 8.46 9.07 1oaxM1 ARG 23 HA 0.04 0.10 0.68 -0.75 4.34 4.41 1oaxM1 ARG 23 HB2 0.04 -0.17 0.18 -0.04 1.90 1.91 1oaxM1 ARG 23 HB3 0.04 0.05 0.12 -0.04 1.80 1.96 1oaxM1 ARG 23 HG2 0.05 -0.02 -0.04 -0.04 1.67 1.61 1oaxM1 ARG 23 HG3 0.06 0.29 -0.04 -0.04 1.67 1.93 1oaxM1 ARG 23 HD2 0.04 -0.08 -0.16 -0.04 3.22 2.98 1oaxM1 ARG 23 HD3 0.03 0.03 -0.04 -0.04 3.22 3.21 1oaxM1 SER 24 H 0.04 0.30 0.25 -0.55 8.46 8.51 1oaxM1 SER 24 HA 0.10 0.08 0.67 -0.75 4.49 4.59 1oaxM1 SER 24 HB2 0.06 0.24 0.04 -0.04 3.95 4.25 1oaxM1 SER 24 HB3 0.16 -0.09 -0.00 -0.04 3.93 3.95 1oaxM1 SER 25 H 0.06 0.08 0.03 -0.55 8.46 8.08 1oaxM1 SER 25 HA 0.01 0.20 0.65 -0.75 4.49 4.59 1oaxM1 SER 25 HB2 -0.02 0.14 0.13 -0.04 3.95 4.15 1oaxM1 SER 25 HB3 -0.06 -0.34 0.19 -0.04 3.93 3.67 1oaxM1 THR 26 H 0.06 0.09 -0.07 -0.55 8.28 7.81 1oaxM1 THR 26 HA 0.00 0.28 1.05 -0.75 4.39 4.97 1oaxM1 THR 26 HB 0.02 -0.00 0.06 -0.04 4.32 4.35 1oaxM1 THR 26 HG23 0.01 0.00 0.17 -0.04 1.22 1.36 1oaxM1 GLY 27 H 0.04 0.20 -0.27 -0.55 8.43 7.85 1oaxM1 GLY 27 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 1oaxM1 GLY 27 HA3 0.03 0.22 0.93 -0.51 4.01 4.67 1oaxM1 ALA 28 H 0.01 0.09 0.15 -0.55 8.40 8.10 1oaxM1 ALA 28 HA 0.01 0.17 0.47 -0.75 4.34 4.24 1oaxM1 ALA 28 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 1oaxM1 VAL 29 H 0.01 0.10 -0.10 -0.55 8.24 7.70 1oaxM1 VAL 29 HA -0.04 0.23 0.63 -0.75 4.13 4.19 1oaxM1 VAL 29 HB 0.01 -0.12 -0.11 -0.04 2.12 1.86 1oaxM1 VAL 29 HG13 -0.03 -0.00 0.09 -0.04 0.97 0.98 1oaxM1 VAL 29 HG23 0.02 0.11 0.01 -0.04 0.95 1.04 1oaxM1 THR 30 H -0.03 0.14 -0.47 -0.55 8.28 7.37 1oaxM1 THR 30 HA -0.03 0.10 0.19 -0.75 4.39 3.90 1oaxM1 THR 30 HB -0.05 0.03 -0.06 -0.04 4.32 4.20 1oaxM1 THR 30 HG23 -0.05 0.04 0.09 -0.04 1.22 1.26 1oaxM1 THR 31 H -0.06 0.15 0.11 -0.55 8.28 7.93 1oaxM1 THR 31 HA -0.11 0.12 0.28 -0.75 4.39 3.93 1oaxM1 THR 31 HB -0.09 -0.03 0.06 -0.04 4.32 4.21 1oaxM1 THR 31 HG23 -0.11 0.03 -0.07 -0.04 1.22 1.03 1oaxM1 SER 32 H -0.15 0.03 -0.36 -0.55 8.46 7.44 1oaxM1 SER 32 HA -0.48 0.09 0.40 -0.75 4.49 3.73 1oaxM1 SER 32 HB2 -0.06 0.04 0.05 -0.04 3.95 3.94 1oaxM1 SER 32 HB3 -0.09 -0.02 0.03 -0.04 3.93 3.81 1oaxM1 ASN 33 H -0.20 0.56 -0.64 -0.55 8.53 7.70 1oaxM1 ASN 33 HA -0.07 0.20 0.71 -0.75 4.76 4.85 1oaxM1 ASN 33 HB2 -0.13 0.21 -0.09 -0.04 2.88 2.82 1oaxM1 ASN 33 HB3 -0.21 -0.08 0.10 -0.04 2.79 2.55 1oaxM1 ASN 33 HD21 -0.06 0.05 -0.09 -0.04 7.03 6.88 1oaxM1 ASN 33 HD22 -0.09 -0.16 -0.11 -0.04 7.74 7.34 1oaxM1 TYR 34 H -0.55 0.24 -0.58 -0.55 8.29 6.86 1oaxM1 TYR 34 HA -0.01 0.00 0.20 -0.75 4.56 4.00 1oaxM1 TYR 34 HB2 -0.07 -0.01 0.10 -0.04 3.06 3.04 1oaxM1 TYR 34 HB3 -0.05 -0.15 0.10 -0.04 2.98 2.84 1oaxM1 TYR 34 HD2 -0.05 -0.05 0.07 -0.04 7.15 7.08 1oaxM1 TYR 34 HE2 -0.03 -0.00 0.04 -0.04 6.85 6.81 1oaxM1 ALA 35 H 0.04 0.07 -0.02 -0.55 8.40 7.94 1oaxM1 ALA 35 HA -0.07 0.29 0.69 -0.75 4.34 4.51 1oaxM1 ALA 35 HB3 0.07 0.01 0.11 -0.04 1.41 1.55 1oaxM1 ASN 36 H -0.13 0.44 0.44 -0.55 8.53 8.74 1oaxM1 ASN 36 HA 0.13 0.36 0.86 -0.75 4.76 5.36 1oaxM1 ASN 36 HB2 -0.03 -0.04 0.16 -0.04 2.88 2.92 1oaxM1 ASN 36 HB3 0.08 -0.01 0.08 -0.04 2.79 2.89 1oaxM1 ASN 36 HD21 0.01 -0.10 -0.08 -0.04 7.03 6.81 1oaxM1 ASN 36 HD22 0.02 0.22 -0.17 -0.04 7.74 7.76 1oaxM1 TRP 37 H 0.29 0.46 0.26 -0.55 7.97 8.44 1oaxM1 TRP 37 HA 0.17 0.23 0.77 -0.75 4.62 5.03 1oaxM1 TRP 37 HB2 0.09 -0.07 0.02 -0.04 3.23 3.23 1oaxM1 TRP 37 HB3 0.15 0.03 -0.11 -0.04 3.23 3.27 1oaxM1 TRP 37 HD1 0.06 -0.00 -0.50 -0.04 7.22 6.74 1oaxM1 TRP 37 HE1 0.04 0.05 -0.23 -0.04 10.20 10.02 1oaxM1 TRP 37 HE3 0.13 0.01 -0.27 -0.04 7.59 7.42 1oaxM1 TRP 37 HZ2 0.03 -0.02 -0.68 -0.04 7.44 6.72 1oaxM1 TRP 37 HZ3 0.05 -0.00 -0.13 -0.04 7.13 7.00 1oaxM1 TRP 37 HH2 0.03 -0.06 -0.52 -0.04 7.19 6.59 1oaxM1 VAL 38 H 0.37 0.90 0.35 -0.55 8.24 9.32 1oaxM1 VAL 38 HA 0.21 0.14 0.95 -0.75 4.13 4.68 1oaxM1 VAL 38 HB 0.27 -0.02 -0.03 -0.04 2.12 2.30 1oaxM1 VAL 38 HG13 0.33 0.05 -0.13 -0.04 0.97 1.18 1oaxM1 VAL 38 HG23 0.48 -0.02 -0.20 -0.04 0.95 1.16 1oaxM1 GLN 39 H 0.05 0.42 0.19 -0.55 8.47 8.58 1oaxM1 GLN 39 HA -0.31 0.33 1.12 -0.75 4.36 4.76 1oaxM1 GLN 39 HB2 -0.69 0.03 -0.08 -0.04 2.15 1.36 1oaxM1 GLN 39 HB3 -0.13 0.03 0.06 -0.04 2.02 1.94 1oaxM1 GLN 39 HG2 -0.17 -0.04 0.08 -0.04 2.40 2.23 1oaxM1 GLN 39 HG3 -0.32 0.02 -0.24 -0.04 2.39 1.81 1oaxM1 GLN 39 HE21 0.09 -0.04 -0.10 -0.04 6.97 6.87 1oaxM1 GLN 39 HE22 0.06 0.03 -0.13 -0.04 7.69 7.60 1oaxM1 GLU 40 H -0.30 0.76 0.25 -0.55 8.60 8.77 1oaxM1 GLU 40 HA -0.80 0.19 0.68 -0.75 4.29 3.61 1oaxM1 GLU 40 HB2 -1.02 -0.06 -0.05 -0.04 2.09 0.92 1oaxM1 GLU 40 HB3 -0.17 -0.04 0.16 -0.04 1.99 1.89 1oaxM1 GLU 40 HG2 -0.27 0.20 -0.28 -0.04 2.34 1.95 1oaxM1 GLU 40 HG3 -0.64 -0.06 -0.11 -0.04 2.34 1.49 1oaxM1 LYS 41 H -0.25 0.58 0.18 -0.55 8.42 8.38 1oaxM1 LYS 41 HA -0.15 0.11 0.65 -0.75 4.32 4.18 1oaxM1 LYS 41 HB2 -0.10 -0.03 0.11 -0.04 1.87 1.81 1oaxM1 LYS 41 HB3 -0.08 0.04 0.16 -0.04 1.79 1.87 1oaxM1 LYS 41 HG2 -0.15 -0.05 -0.03 -0.04 1.46 1.19 1oaxM1 LYS 41 HG3 -0.07 -0.04 0.03 -0.04 1.46 1.35 1oaxM1 LYS 41 HD2 -0.06 0.05 0.15 -0.04 1.69 1.78 1oaxM1 LYS 41 HD3 -0.08 0.01 -0.09 -0.04 1.68 1.48 1oaxM1 LYS 41 HE2 -0.02 -0.11 0.04 -0.04 2.99 2.86 1oaxM1 LYS 41 HE3 -0.01 0.01 0.11 -0.04 2.99 3.06 1oaxM1 PRO 42 HA -0.15 -0.01 0.46 -0.51 4.44 4.22 1oaxM1 PRO 42 HB2 -0.06 0.03 0.03 -0.04 2.28 2.24 1oaxM1 PRO 42 HB3 -0.08 0.00 0.11 -0.04 2.02 2.01 1oaxM1 PRO 42 HG2 -0.05 0.05 0.10 -0.04 2.03 2.09 1oaxM1 PRO 42 HG3 -0.06 0.05 0.09 -0.04 2.03 2.06 1oaxM1 PRO 42 HD2 -0.06 0.12 0.24 -0.04 3.68 3.94 1oaxM1 PRO 42 HD3 -0.08 0.22 0.28 -0.04 3.65 4.02 1oaxM1 ARG 43 H -0.27 0.11 0.18 -0.55 8.46 7.92 1oaxM1 ARG 43 HA -0.12 0.00 0.30 -0.75 4.34 3.76 1oaxM1 ARG 43 HB2 -0.05 0.53 0.26 -0.04 1.90 2.60 1oaxM1 ARG 43 HB3 -0.01 -0.01 0.16 -0.04 1.80 1.90 1oaxM1 ARG 43 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.62 1oaxM1 ARG 43 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1oaxM1 ARG 43 HD2 -0.07 -0.14 -0.23 -0.04 3.22 2.74 1oaxM1 ARG 43 HD3 -0.03 0.02 -0.11 -0.04 3.22 3.06 1oaxM1 HIS 44 H -0.32 0.12 -0.03 -0.55 8.41 7.63 1oaxM1 HIS 44 HA 0.08 0.03 0.21 -0.75 4.63 4.19 1oaxM1 HIS 44 HB2 0.10 0.19 0.06 -0.04 3.26 3.58 1oaxM1 HIS 44 HB3 0.26 -0.03 0.16 -0.04 3.20 3.54 1oaxM1 HIS 44 HD2 0.21 0.03 -0.02 -0.04 6.97 7.15 1oaxM1 HIS 44 HE1 0.04 0.00 -0.04 -0.04 7.75 7.71 1oaxM1 LEU 45 H -0.05 0.32 -0.37 -0.55 8.37 7.72 1oaxM1 LEU 45 HA 0.09 0.12 0.68 -0.75 4.35 4.49 1oaxM1 LEU 45 HB2 -0.04 0.03 0.00 -0.04 1.64 1.58 1oaxM1 LEU 45 HB3 -0.02 -0.00 0.01 -0.04 1.64 1.60 1oaxM1 LEU 45 HG 0.01 -0.03 -0.03 -0.04 1.64 1.55 1oaxM1 LEU 45 HD13 0.05 0.02 -0.16 -0.04 0.93 0.80 1oaxM1 LEU 45 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1oaxM1 PHE 46 H 0.32 0.26 0.08 -0.55 8.34 8.44 1oaxM1 PHE 46 HA 0.02 0.28 0.68 -0.75 4.62 4.85 1oaxM1 PHE 46 HB2 0.02 0.03 0.07 -0.04 3.15 3.23 1oaxM1 PHE 46 HB3 0.02 -0.06 -0.11 -0.04 3.06 2.87 1oaxM1 PHE 46 HD2 0.05 0.07 -0.22 -0.04 7.28 7.15 1oaxM1 PHE 46 HE2 0.04 -0.02 -0.11 -0.04 7.38 7.25 1oaxM1 PHE 46 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 1oaxM1 THR 47 H 0.07 0.24 0.16 -0.55 8.28 8.20 1oaxM1 THR 47 HA 0.07 0.10 0.75 -0.75 4.39 4.56 1oaxM1 THR 47 HB -0.02 0.01 0.07 -0.04 4.32 4.34 1oaxM1 THR 47 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.04 1oaxM1 GLY 48 H 0.07 0.14 0.09 -0.55 8.43 8.19 1oaxM1 GLY 48 HA2 0.12 -0.02 0.51 -0.51 4.01 4.11 1oaxM1 GLY 48 HA3 0.07 0.02 0.30 -0.51 4.01 3.89 1oaxM1 LEU 49 H 0.12 0.42 0.44 -0.55 8.37 8.80 1oaxM1 LEU 49 HA -0.05 0.19 0.96 -0.75 4.35 4.70 1oaxM1 LEU 49 HB2 0.09 0.10 0.14 -0.04 1.64 1.93 1oaxM1 LEU 49 HB3 -0.18 0.00 -0.04 -0.04 1.64 1.38 1oaxM1 LEU 49 HG -0.06 0.11 -0.10 -0.04 1.64 1.55 1oaxM1 LEU 49 HD13 -0.10 -0.02 -0.18 -0.04 0.93 0.60 1oaxM1 LEU 49 HD23 -0.47 0.01 -0.06 -0.04 0.89 0.33 1oaxM1 ILE 50 H 0.19 0.24 0.35 -0.55 8.25 8.48 1oaxM1 ILE 50 HA 0.10 0.18 0.94 -0.75 4.18 4.64 1oaxM1 ILE 50 HB 0.25 -0.13 -0.07 -0.04 1.89 1.90 1oaxM1 ILE 50 HG12 0.08 0.24 -0.03 -0.04 1.49 1.74 1oaxM1 ILE 50 HG13 0.05 0.01 -0.41 -0.04 1.21 0.81 1oaxM1 ILE 50 HG23 0.23 0.10 -0.28 -0.04 0.93 0.94 1oaxM1 ILE 50 HD13 0.00 0.02 -0.30 -0.04 0.88 0.56 1oaxM1 GLY 51 H 0.11 0.65 0.06 -0.55 8.43 8.71 1oaxM1 GLY 51 HA2 0.11 0.15 0.62 -0.51 4.01 4.38 1oaxM1 GLY 51 HA3 0.07 -0.02 0.18 -0.51 4.01 3.72 1oaxM1 GLY 52 H 0.12 0.18 -0.15 -0.55 8.43 8.04 1oaxM1 GLY 52 HA2 0.38 -0.02 0.31 -0.51 4.01 4.18 1oaxM1 GLY 52 HA3 0.20 0.04 0.33 -0.51 4.01 4.07 1oaxM1 THR 53 H 0.14 0.55 -0.31 -0.55 8.28 8.11 1oaxM1 THR 53 HA 0.13 -0.02 0.36 -0.75 4.39 4.11 1oaxM1 THR 53 HB 0.05 0.33 0.64 -0.04 4.32 5.30 1oaxM1 THR 53 HG23 0.06 0.00 -0.25 -0.04 1.22 0.99 1oaxM1 ASN 54 H 0.09 0.12 -0.19 -0.55 8.53 8.01 1oaxM1 ASN 54 HA 0.09 0.09 0.74 -0.75 4.76 4.93 1oaxM1 ASN 54 HB2 0.04 0.11 0.14 -0.04 2.88 3.12 1oaxM1 ASN 54 HB3 0.05 -0.06 -0.51 -0.04 2.79 2.23 1oaxM1 ASN 54 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.94 1oaxM1 ASN 54 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 1oaxM1 ASN 55 H 0.09 0.05 0.10 -0.55 8.53 8.23 1oaxM1 ASN 55 HA 0.05 0.05 0.52 -0.75 4.76 4.63 1oaxM1 ASN 55 HB2 0.06 -0.00 -0.11 -0.04 2.88 2.78 1oaxM1 ASN 55 HB3 0.04 -0.01 0.08 -0.04 2.79 2.86 1oaxM1 ASN 55 HD21 0.06 0.01 0.04 -0.04 7.03 7.10 1oaxM1 ASN 55 HD22 0.05 0.02 -0.05 -0.04 7.74 7.73 1oaxM1 ARG 56 H 0.04 0.15 0.20 -0.55 8.46 8.29 1oaxM1 ARG 56 HA 0.05 0.16 1.04 -0.75 4.34 4.85 1oaxM1 ARG 56 HB2 0.05 0.07 -0.09 -0.04 1.90 1.89 1oaxM1 ARG 56 HB3 0.04 -0.11 0.08 -0.04 1.80 1.76 1oaxM1 ARG 56 HG2 0.03 0.24 -0.03 -0.04 1.67 1.88 1oaxM1 ARG 56 HG3 0.05 0.05 0.08 -0.04 1.67 1.80 1oaxM1 ARG 56 HD2 0.05 0.06 -0.06 -0.04 3.22 3.22 1oaxM1 ARG 56 HD3 0.07 0.11 -0.09 -0.04 3.22 3.27 1oaxM1 ALA 57 H 0.03 0.56 0.20 -0.55 8.40 8.65 1oaxM1 ALA 57 HA 0.02 0.05 0.60 -0.75 4.34 4.25 1oaxM1 ALA 57 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 1oaxM1 PRO 58 HA 0.02 0.04 0.42 -0.51 4.44 4.41 1oaxM1 PRO 58 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 1oaxM1 PRO 58 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1oaxM1 PRO 58 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1oaxM1 PRO 58 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1oaxM1 PRO 58 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 1oaxM1 PRO 58 HD3 0.01 0.16 0.16 -0.04 3.65 3.94 1oaxM1 GLY 59 H 0.02 0.11 0.10 -0.55 8.43 8.12 1oaxM1 GLY 59 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 1oaxM1 GLY 59 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 1oaxM1 VAL 60 H 0.02 0.42 -0.84 -0.55 8.24 7.29 1oaxM1 VAL 60 HA 0.01 -0.02 0.42 -0.75 4.13 3.79 1oaxM1 VAL 60 HB 0.02 0.07 0.16 -0.04 2.12 2.33 1oaxM1 VAL 60 HG13 -0.07 0.04 -0.01 -0.04 0.97 0.89 1oaxM1 VAL 60 HG23 -0.02 0.03 0.11 -0.04 0.95 1.03 1oaxM1 PRO 61 HA 0.08 0.03 0.45 -0.51 4.44 4.48 1oaxM1 PRO 61 HB2 0.21 -0.07 0.02 -0.04 2.28 2.40 1oaxM1 PRO 61 HB3 0.09 -0.02 0.15 -0.04 2.02 2.19 1oaxM1 PRO 61 HG2 0.21 -0.02 0.08 -0.04 2.03 2.26 1oaxM1 PRO 61 HG3 0.10 0.06 0.14 -0.04 2.03 2.29 1oaxM1 PRO 61 HD2 0.15 0.04 0.21 -0.04 3.68 4.04 1oaxM1 PRO 61 HD3 0.08 0.26 0.27 -0.04 3.65 4.21 1oaxM1 ALA 62 H 0.05 0.09 0.18 -0.55 8.40 8.17 1oaxM1 ALA 62 HA 0.06 0.27 0.43 -0.75 4.34 4.36 1oaxM1 ALA 62 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1oaxM1 ARG 63 H 0.00 0.02 -0.26 -0.55 8.46 7.67 1oaxM1 ARG 63 HA -0.08 0.10 0.48 -0.75 4.34 4.08 1oaxM1 ARG 63 HB2 -0.18 0.37 0.16 -0.04 1.90 2.20 1oaxM1 ARG 63 HB3 -0.09 -0.07 0.11 -0.04 1.80 1.71 1oaxM1 ARG 63 HG2 -0.09 -0.10 -0.02 -0.04 1.67 1.42 1oaxM1 ARG 63 HG3 -0.45 0.02 -0.24 -0.04 1.67 0.95 1oaxM1 ARG 63 HD2 -0.30 -0.04 -0.24 -0.04 3.22 2.61 1oaxM1 ARG 63 HD3 -0.13 0.09 0.05 -0.04 3.22 3.18 1oaxM1 PHE 64 H 0.14 0.29 -0.64 -0.55 8.34 7.58 1oaxM1 PHE 64 HA -0.10 0.13 0.81 -0.75 4.62 4.70 1oaxM1 PHE 64 HB2 -0.02 0.21 0.06 -0.04 3.15 3.37 1oaxM1 PHE 64 HB3 -0.05 -0.02 -0.11 -0.04 3.06 2.84 1oaxM1 PHE 64 HD2 -0.07 0.06 -0.11 -0.04 7.28 7.11 1oaxM1 PHE 64 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.23 1oaxM1 PHE 64 HZ 0.13 -0.01 -0.09 -0.04 7.32 7.31 1oaxM1 SER 65 H -0.06 0.62 0.26 -0.55 8.46 8.74 1oaxM1 SER 65 HA 0.01 0.21 1.00 -0.75 4.49 4.95 1oaxM1 SER 65 HB2 -0.03 0.04 -0.04 -0.04 3.95 3.87 1oaxM1 SER 65 HB3 -0.02 0.05 -0.03 -0.04 3.93 3.89 1oaxM1 GLY 66 H 0.00 0.22 0.26 -0.55 8.43 8.37 1oaxM1 GLY 66 HA2 -0.12 0.24 1.10 -0.51 4.01 4.73 1oaxM1 GLY 66 HA3 0.04 0.18 0.55 -0.51 4.01 4.27 1oaxM1 SER 67 H 0.07 0.51 0.39 -0.55 8.46 8.89 1oaxM1 SER 67 HA 0.04 0.01 0.29 -0.75 4.49 4.07 1oaxM1 SER 67 HB2 0.01 -0.00 0.17 -0.04 3.95 4.09 1oaxM1 SER 67 HB3 -0.01 0.04 -0.47 -0.04 3.93 3.45 1oaxM1 LEU 68 H 0.03 0.18 0.15 -0.55 8.37 8.18 1oaxM1 LEU 68 HA 0.06 0.33 1.03 -0.75 4.35 5.02 1oaxM1 LEU 68 HB2 0.02 -0.05 0.08 -0.04 1.64 1.65 1oaxM1 LEU 68 HB3 0.03 0.08 -0.04 -0.04 1.64 1.66 1oaxM1 LEU 68 HG 0.03 -0.07 -0.06 -0.04 1.64 1.49 1oaxM1 LEU 68 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.81 1oaxM1 LEU 68 HD23 0.04 0.06 -0.21 -0.04 0.89 0.74 1oaxM1 ILE 69 H 0.05 0.53 0.03 -0.55 8.25 8.31 1oaxM1 ILE 69 HA 0.02 0.11 0.81 -0.75 4.18 4.37 1oaxM1 ILE 69 HB 0.03 0.02 0.08 -0.04 1.89 1.98 1oaxM1 ILE 69 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 1oaxM1 ILE 69 HG13 0.02 -0.05 -0.43 -0.04 1.21 0.70 1oaxM1 ILE 69 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.81 1oaxM1 ILE 69 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 1oaxM1 GLY 70 H 0.01 0.17 0.01 -0.55 8.43 8.08 1oaxM1 GLY 70 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 1oaxM1 GLY 70 HA3 0.02 0.08 0.61 -0.51 4.01 4.21 1oaxM1 ASN 71 H 0.02 0.19 0.11 -0.55 8.53 8.30 1oaxM1 ASN 71 HA 0.01 0.06 0.65 -0.75 4.76 4.73 1oaxM1 ASN 71 HB2 0.02 0.09 0.20 -0.04 2.88 3.15 1oaxM1 ASN 71 HB3 0.01 -0.11 0.18 -0.04 2.79 2.84 1oaxM1 ASN 71 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 1oaxM1 ASN 71 HD22 0.02 0.06 0.07 -0.04 7.74 7.84 1oaxM1 LYS 72 H 0.03 0.33 -0.69 -0.55 8.42 7.54 1oaxM1 LYS 72 HA 0.05 0.22 0.92 -0.75 4.32 4.75 1oaxM1 LYS 72 HB2 0.05 0.11 -0.05 -0.04 1.87 1.94 1oaxM1 LYS 72 HB3 0.09 0.09 -0.07 -0.04 1.79 1.85 1oaxM1 LYS 72 HG2 0.07 -0.07 -0.26 -0.04 1.46 1.15 1oaxM1 LYS 72 HG3 0.05 0.15 -0.00 -0.04 1.46 1.61 1oaxM1 LYS 72 HD2 0.04 -0.03 -0.10 -0.04 1.69 1.55 1oaxM1 LYS 72 HD3 0.04 -0.00 -0.11 -0.04 1.68 1.56 1oaxM1 LYS 72 HE2 0.06 0.01 -0.09 -0.04 2.99 2.94 1oaxM1 LYS 72 HE3 0.05 -0.02 -0.11 -0.04 2.99 2.87 1oaxM1 ALA 73 H 0.07 0.21 0.25 -0.55 8.40 8.39 1oaxM1 ALA 73 HA 0.14 0.18 0.88 -0.75 4.34 4.79 1oaxM1 ALA 73 HB3 0.16 0.02 0.13 -0.04 1.41 1.68 1oaxM1 ALA 74 H 0.25 0.62 0.42 -0.55 8.40 9.14 1oaxM1 ALA 74 HA 0.26 0.21 0.80 -0.75 4.34 4.85 1oaxM1 ALA 74 HB3 0.03 -0.03 -0.10 -0.04 1.41 1.27 1oaxM1 LEU 75 H -0.44 0.22 0.07 -0.55 8.37 7.68 1oaxM1 LEU 75 HA -0.58 0.35 0.87 -0.75 4.35 4.24 1oaxM1 LEU 75 HB2 -3.35 -0.01 -0.17 -0.04 1.64 -1.93 1oaxM1 LEU 75 HB3 -1.65 -0.09 0.02 -0.04 1.64 -0.12 1oaxM1 LEU 75 HG -0.48 0.05 -0.37 -0.04 1.64 0.80 1oaxM1 LEU 75 HD13 -0.46 0.05 -0.23 -0.04 0.93 0.25 1oaxM1 LEU 75 HD23 -0.43 -0.02 -0.19 -0.04 0.89 0.21 1oaxM1 THR 76 H -0.22 0.63 0.20 -0.55 8.28 8.34 1oaxM1 THR 76 HA -0.18 0.21 0.91 -0.75 4.39 4.57 1oaxM1 THR 76 HB -0.11 0.05 0.06 -0.04 4.32 4.28 1oaxM1 THR 76 HG23 -0.10 -0.02 -0.24 -0.04 1.22 0.82 1oaxM1 ILE 77 H -0.20 0.54 0.25 -0.55 8.25 8.29 1oaxM1 ILE 77 HA -0.32 0.34 0.92 -0.75 4.18 4.37 1oaxM1 ILE 77 HB -0.25 -0.08 0.12 -0.04 1.89 1.64 1oaxM1 ILE 77 HG12 -0.51 0.04 -0.12 -0.04 1.49 0.86 1oaxM1 ILE 77 HG13 -0.28 -0.00 -0.33 -0.04 1.21 0.56 1oaxM1 ILE 77 HG23 -0.50 -0.02 -0.33 -0.04 0.93 0.04 1oaxM1 ILE 77 HD13 -0.23 -0.02 -0.13 -0.04 0.88 0.47 1oaxM1 THR 78 H -0.19 0.74 0.14 -0.55 8.28 8.42 1oaxM1 THR 78 HA -0.11 0.00 0.76 -0.75 4.39 4.29 1oaxM1 THR 78 HB -0.09 0.01 0.17 -0.04 4.32 4.37 1oaxM1 THR 78 HG23 -0.06 -0.01 -0.04 -0.04 1.22 1.07 1oaxM1 GLY 79 H -0.10 0.24 0.10 -0.55 8.43 8.12 1oaxM1 GLY 79 HA2 -0.07 0.23 0.30 -0.51 4.01 3.96 1oaxM1 GLY 79 HA3 -0.08 0.04 0.70 -0.51 4.01 4.16 1oaxM1 ALA 80 H -0.10 0.65 0.01 -0.55 8.40 8.42 1oaxM1 ALA 80 HA -0.17 0.03 0.21 -0.75 4.34 3.65 1oaxM1 ALA 80 HB3 -0.09 0.04 -0.09 -0.04 1.41 1.23 1oaxM1 GLN 81 H -0.09 0.15 0.14 -0.55 8.47 8.13 1oaxM1 GLN 81 HA -0.03 0.13 0.78 -0.75 4.36 4.49 1oaxM1 GLN 81 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 1oaxM1 GLN 81 HB3 -0.00 -0.08 0.12 -0.04 2.02 2.01 1oaxM1 GLN 81 HG2 -0.06 0.20 0.01 -0.04 2.40 2.51 1oaxM1 GLN 81 HG3 -0.02 0.01 0.03 -0.04 2.39 2.37 1oaxM1 GLN 81 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.80 1oaxM1 GLN 81 HE22 -0.05 0.17 -0.06 -0.04 7.69 7.71 1oaxM1 THR 82 H -0.00 0.18 0.14 -0.55 8.28 8.05 1oaxM1 THR 82 HA 0.01 0.11 0.41 -0.75 4.39 4.15 1oaxM1 THR 82 HB 0.00 -0.06 0.14 -0.04 4.32 4.36 1oaxM1 THR 82 HG23 0.00 0.03 -0.08 -0.04 1.22 1.14 1oaxM1 GLU 83 H 0.02 0.02 -0.27 -0.55 8.60 7.83 1oaxM1 GLU 83 HA 0.03 0.16 0.43 -0.75 4.29 4.15 1oaxM1 GLU 83 HB2 0.03 0.07 0.08 -0.04 2.09 2.23 1oaxM1 GLU 83 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 1oaxM1 GLU 83 HG2 0.06 -0.12 -0.13 -0.04 2.34 2.12 1oaxM1 GLU 83 HG3 0.09 0.08 -0.25 -0.04 2.34 2.21 1oaxM1 ASP 84 H 0.06 0.22 -0.44 -0.55 8.40 7.70 1oaxM1 ASP 84 HA 0.27 0.09 0.34 -0.75 4.63 4.58 1oaxM1 ASP 84 HB2 0.05 0.13 -0.08 -0.04 2.71 2.77 1oaxM1 ASP 84 HB3 0.20 0.00 0.01 -0.04 2.70 2.87 1oaxM1 GLU 85 H 0.06 0.22 -0.66 -0.55 8.60 7.68 1oaxM1 GLU 85 HA 0.09 0.16 0.60 -0.75 4.29 4.39 1oaxM1 GLU 85 HB2 0.03 -0.06 0.17 -0.04 2.09 2.19 1oaxM1 GLU 85 HB3 0.02 0.00 0.20 -0.04 1.99 2.17 1oaxM1 GLU 85 HG2 0.00 -0.06 -0.09 -0.04 2.34 2.15 1oaxM1 GLU 85 HG3 0.03 0.49 0.23 -0.04 2.34 3.04 1oaxM1 ALA 86 H 0.12 0.28 0.34 -0.55 8.40 8.60 1oaxM1 ALA 86 HA -0.12 0.07 0.56 -0.75 4.34 4.09 1oaxM1 ALA 86 HB3 -0.46 0.02 -0.32 -0.04 1.41 0.61 1oaxM1 ILE 87 H -0.23 0.53 0.14 -0.55 8.25 8.13 1oaxM1 ILE 87 HA -0.12 0.32 0.81 -0.75 4.18 4.44 1oaxM1 ILE 87 HB -0.16 0.06 0.19 -0.04 1.89 1.93 1oaxM1 ILE 87 HG12 -0.09 0.04 -0.11 -0.04 1.49 1.29 1oaxM1 ILE 87 HG13 -0.08 -0.04 -0.10 -0.04 1.21 0.95 1oaxM1 ILE 87 HG23 -0.56 -0.03 -0.24 -0.04 0.93 0.06 1oaxM1 ILE 87 HD13 -0.00 0.00 -0.04 -0.04 0.88 0.80 1oaxM1 TYR 88 H 0.02 0.40 0.20 -0.55 8.29 8.36 1oaxM1 TYR 88 HA 0.07 0.37 1.01 -0.75 4.56 5.26 1oaxM1 TYR 88 HB2 0.13 -0.04 0.16 -0.04 3.06 3.26 1oaxM1 TYR 88 HB3 0.33 -0.03 -0.08 -0.04 2.98 3.16 1oaxM1 TYR 88 HD2 0.07 0.06 -0.15 -0.04 7.15 7.08 1oaxM1 TYR 88 HE2 0.02 0.05 -0.06 -0.04 6.85 6.82 1oaxM1 PHE 89 H 0.34 0.77 0.33 -0.55 8.34 9.23 1oaxM1 PHE 89 HA 0.17 -0.01 0.95 -0.75 4.62 4.97 1oaxM1 PHE 89 HB2 0.22 -0.01 0.10 -0.04 3.15 3.43 1oaxM1 PHE 89 HB3 0.26 0.02 -0.01 -0.04 3.06 3.28 1oaxM1 PHE 89 HD2 0.14 -0.05 -0.17 -0.04 7.28 7.16 1oaxM1 PHE 89 HE2 0.07 0.06 -0.25 -0.04 7.38 7.22 1oaxM1 PHE 89 HZ 0.08 0.05 -0.15 -0.04 7.32 7.25 1oaxM1 CYS 90 H 0.02 0.07 0.18 -0.55 8.50 8.23 1oaxM1 CYS 90 HA -0.39 0.35 0.98 -0.75 4.58 4.76 1oaxM1 CYS 90 HB2 -2.19 0.12 0.08 -0.04 2.97 0.94 1oaxM1 CYS 90 HB3 -1.03 -0.07 0.03 -0.04 2.97 1.86 1oaxM1 ALA 91 H -0.30 0.42 0.26 -0.55 8.40 8.23 1oaxM1 ALA 91 HA -0.22 0.32 0.81 -0.75 4.34 4.50 1oaxM1 ALA 91 HB3 -0.41 -0.02 -0.11 -0.04 1.41 0.83 1oaxM1 LEU 92 H -0.16 0.50 0.27 -0.55 8.37 8.44 1oaxM1 LEU 92 HA -0.15 0.30 0.94 -0.75 4.35 4.69 1oaxM1 LEU 92 HB2 -0.29 -0.05 0.09 -0.04 1.64 1.35 1oaxM1 LEU 92 HB3 -0.51 0.08 -0.04 -0.04 1.64 1.13 1oaxM1 LEU 92 HG -0.15 -0.05 -0.16 -0.04 1.64 1.24 1oaxM1 LEU 92 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 1oaxM1 LEU 92 HD23 -0.16 0.06 -0.10 -0.04 0.89 0.66 1oaxM1 TRP 93 H 0.02 0.27 -0.01 -0.55 7.97 7.70 1oaxM1 TRP 93 HA -0.20 0.16 0.77 -0.75 4.62 4.59 1oaxM1 TRP 93 HB2 -0.06 0.05 -0.01 -0.04 3.23 3.17 1oaxM1 TRP 93 HB3 -0.05 0.06 0.06 -0.04 3.23 3.26 1oaxM1 TRP 93 HD1 0.01 0.17 -0.09 -0.04 7.22 7.27 1oaxM1 TRP 93 HE1 0.02 0.26 -0.35 -0.04 10.20 10.09 1oaxM1 TRP 93 HE3 -0.08 0.02 -0.41 -0.04 7.59 7.07 1oaxM1 TRP 93 HZ2 0.02 0.14 -0.27 -0.04 7.44 7.29 1oaxM1 TRP 93 HZ3 0.00 -0.03 -0.17 -0.04 7.13 6.89 1oaxM1 TRP 93 HH2 0.03 0.26 -0.15 -0.04 7.19 7.28 1oaxM1 TYR 94 H -0.91 0.77 0.37 -0.55 8.29 7.97 1oaxM1 TYR 94 HA -0.27 0.21 0.81 -0.75 4.56 4.56 1oaxM1 TYR 94 HB2 -0.99 0.10 0.11 -0.04 3.06 2.24 1oaxM1 TYR 94 HB3 -0.45 -0.01 0.15 -0.04 2.98 2.64 1oaxM1 TYR 94 HD2 -0.28 0.03 -0.05 -0.04 7.15 6.81 1oaxM1 TYR 94 HE2 -0.09 -0.03 -0.07 -0.04 6.85 6.61 1oaxM1 SER 95 H -1.65 0.07 -0.22 -0.55 8.46 6.12 1oaxM1 SER 95 HA 0.33 0.04 0.27 -0.75 4.49 4.38 1oaxM1 SER 95 HB2 -0.10 0.27 0.60 -0.04 3.95 4.68 1oaxM1 SER 95 HB3 0.05 -0.06 0.16 -0.04 3.93 4.04 1oaxM1 ASN 96 H -1.40 -0.23 -0.06 -0.55 8.53 6.29 1oaxM1 ASN 96 HA 0.45 0.12 0.51 -0.75 4.76 5.09 1oaxM1 ASN 96 HB2 0.07 -0.00 0.11 -0.04 2.88 3.02 1oaxM1 ASN 96 HB3 0.01 0.12 -0.18 -0.04 2.79 2.69 1oaxM1 ASN 96 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 1oaxM1 ASN 96 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 1oaxM1 HIS 97 H -1.39 -0.07 0.17 -0.55 8.41 6.58 1oaxM1 HIS 97 HA -0.42 0.19 0.80 -0.75 4.63 4.45 1oaxM1 HIS 97 HB2 -0.12 0.05 0.14 -0.04 3.26 3.29 1oaxM1 HIS 97 HB3 -0.22 0.03 -0.25 -0.04 3.20 2.72 1oaxM1 HIS 97 HD2 -0.07 0.33 -0.15 -0.04 6.97 7.03 1oaxM1 HIS 97 HE1 -0.20 0.04 -0.03 -0.04 7.75 7.51 1oaxM1 LEU 98 H 0.16 0.19 0.18 -0.55 8.37 8.34 1oaxM1 LEU 98 HA 0.05 0.20 0.70 -0.75 4.35 4.55 1oaxM1 LEU 98 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.56 1oaxM1 LEU 98 HB3 -0.22 0.02 -0.11 -0.04 1.64 1.29 1oaxM1 LEU 98 HG 0.57 -0.06 -0.14 -0.04 1.64 1.97 1oaxM1 LEU 98 HD13 -0.23 0.00 -0.13 -0.04 0.93 0.53 1oaxM1 LEU 98 HD23 0.14 0.00 -0.34 -0.04 0.89 0.66 1oaxM1 VAL 99 H -0.04 0.49 0.29 -0.55 8.24 8.43 1oaxM1 VAL 99 HA 0.11 0.21 0.97 -0.75 4.13 4.66 1oaxM1 VAL 99 HB 0.35 -0.07 0.15 -0.04 2.12 2.51 1oaxM1 VAL 99 HG13 0.08 0.04 0.01 -0.04 0.97 1.07 1oaxM1 VAL 99 HG23 0.00 0.01 -0.13 -0.04 0.95 0.78 1oaxM1 PHE 100 H 0.22 0.14 0.13 -0.55 8.34 8.27 1oaxM1 PHE 100 HA 0.04 0.19 0.80 -0.75 4.62 4.90 1oaxM1 PHE 100 HB2 0.01 -0.00 0.12 -0.04 3.15 3.23 1oaxM1 PHE 100 HB3 0.01 0.06 0.14 -0.04 3.06 3.24 1oaxM1 PHE 100 HD2 0.02 0.02 -0.06 -0.04 7.28 7.23 1oaxM1 PHE 100 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.23 1oaxM1 PHE 100 HZ -0.02 -0.01 -0.09 -0.04 7.32 7.17 1oaxM1 GLY 101 H 0.49 0.08 0.22 -0.55 8.43 8.67 1oaxM1 GLY 101 HA2 0.16 0.27 0.71 -0.51 4.01 4.64 1oaxM1 GLY 101 HA3 0.24 -0.15 0.44 -0.51 4.01 4.03 1oaxM1 GLY 102 H 0.15 0.12 0.11 -0.55 8.43 8.26 1oaxM1 GLY 102 HA2 0.28 0.23 0.92 -0.51 4.01 4.92 1oaxM1 GLY 102 HA3 0.14 0.03 0.37 -0.51 4.01 4.04 1oaxM1 GLY 103 H 0.06 -0.12 -0.20 -0.55 8.43 7.62 1oaxM1 GLY 103 HA2 -0.65 0.19 0.26 -0.51 4.01 3.30 1oaxM1 GLY 103 HA3 -0.90 0.05 0.17 -0.51 4.01 2.83 1oaxM1 THR 104 H -0.02 0.35 0.25 -0.55 8.28 8.30 1oaxM1 THR 104 HA 0.02 0.26 0.70 -0.75 4.39 4.61 1oaxM1 THR 104 HB 0.15 -0.06 0.16 -0.04 4.32 4.53 1oaxM1 THR 104 HG23 0.06 0.01 -0.31 -0.04 1.22 0.94 1oaxM1 LYS 105 H 0.02 0.39 0.17 -0.55 8.42 8.44 1oaxM1 LYS 105 HA 0.02 0.19 0.77 -0.75 4.32 4.54 1oaxM1 LYS 105 HB2 -0.00 0.03 0.10 -0.04 1.87 1.95 1oaxM1 LYS 105 HB3 0.01 -0.02 0.27 -0.04 1.79 2.02 1oaxM1 LYS 105 HG2 0.01 -0.06 -0.31 -0.04 1.46 1.07 1oaxM1 LYS 105 HG3 0.00 0.06 -0.13 -0.04 1.46 1.34 1oaxM1 LYS 105 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.61 1oaxM1 LYS 105 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1oaxM1 LYS 105 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1oaxM1 LYS 105 HE3 0.01 -0.04 -0.08 -0.04 2.99 2.83 1oaxM1 LEU 106 H 0.12 0.61 0.32 -0.55 8.37 8.88 1oaxM1 LEU 106 HA 0.05 0.47 1.02 -0.75 4.35 5.13 1oaxM1 LEU 106 HB2 0.10 -0.03 -0.01 -0.04 1.64 1.66 1oaxM1 LEU 106 HB3 0.25 0.01 0.21 -0.04 1.64 2.07 1oaxM1 LEU 106 HG 0.04 -0.04 -0.52 -0.04 1.64 1.08 1oaxM1 LEU 106 HD13 -0.02 0.05 -0.25 -0.04 0.93 0.66 1oaxM1 LEU 106 HD23 0.02 0.03 -0.24 -0.04 0.89 0.66 1oaxM1 THR 107 H 0.02 0.39 0.32 -0.55 8.28 8.46 1oaxM1 THR 107 HA 0.02 0.14 0.81 -0.75 4.39 4.60 1oaxM1 THR 107 HB 0.01 -0.07 0.14 -0.04 4.32 4.35 1oaxM1 THR 107 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 1oaxM1 VAL 108 H 0.01 0.25 0.07 -0.55 8.24 8.02 1oaxM1 VAL 108 HA -0.00 0.15 0.69 -0.75 4.13 4.21 1oaxM1 VAL 108 HB 0.01 0.05 0.11 -0.04 2.12 2.25 1oaxM1 VAL 108 HG13 -0.01 -0.04 -0.50 -0.04 0.97 0.38 1oaxM1 VAL 108 HG23 0.02 0.07 -0.39 -0.04 0.95 0.60 1oaxM1 LEU 109 H -0.01 0.46 0.15 -0.55 8.37 8.43 1oaxM1 LEU 109 HA -0.00 0.12 0.39 -0.75 4.35 4.10 1oaxM1 LEU 109 HB2 -0.01 -0.02 0.17 -0.04 1.64 1.74 1oaxM1 LEU 109 HB3 -0.00 0.00 0.10 -0.04 1.64 1.69 1oaxM1 LEU 109 HG -0.00 0.16 0.08 -0.04 1.64 1.83 1oaxM1 LEU 109 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1oaxM1 LEU 109 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.82