============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 24 0.840 49.151 34.435 19.729 -99.200 -91.000 TYR 27 0.840 46.913 39.690 9.538 -99.200 -91.000 PHE 39 1.000 44.867 40.454 25.519 -99.200 -91.000 TYR 41 0.840 47.130 45.771 25.323 -99.200 -91.000 TYR 48 0.840 38.058 48.998 30.811 -99.200 -91.000 TYR 56 0.840 37.341 46.695 35.685 -99.200 -91.000 TYR 62 0.840 28.346 49.460 25.303 -99.200 -91.000 TYR 90 0.840 32.965 35.346 8.792 -99.200 -91.000 HIS 99 0.900 31.009 37.523 41.990 -99.200 -91.000 HIS 105 0.900 27.654 36.643 30.588 -99.200 -91.000 PHE 120 1.000 34.335 47.528 9.954 -99.200 -91.000 HIS 126 0.900 28.251 41.672 15.201 -99.200 -91.000 TRP 130 1.040 33.076 30.474 24.462 -99.200 -91.000 TRP6 130 1.020 33.960 31.503 22.560 -99.200 -91.000 TYR 143 0.840 39.997 35.369 20.278 -99.200 -91.000 PHE 145 1.000 36.371 34.284 13.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otmB1 ASN 3 HA -0.02 -0.05 0.17 -0.75 4.76 4.11 2otmB1 ASN 3 HB2 -0.00 -0.01 0.13 -0.04 2.88 2.95 2otmB1 ASN 3 HB3 -0.01 0.03 0.06 -0.04 2.79 2.83 2otmB1 ASN 3 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 2otmB1 ASN 3 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 2otmB1 THR 4 H -0.03 0.02 0.13 -0.55 8.28 7.86 2otmB1 THR 4 HA -0.03 0.26 0.65 -0.75 4.39 4.52 2otmB1 THR 4 HB -0.04 -0.09 0.15 -0.04 4.32 4.30 2otmB1 THR 4 HG23 -0.01 0.05 0.03 -0.04 1.22 1.25 2otmB1 PRO 5 HA -0.25 0.40 0.57 -0.51 4.44 4.64 2otmB1 PRO 5 HB2 -0.31 -0.12 0.01 -0.04 2.28 1.82 2otmB1 PRO 5 HB3 -0.94 0.13 -0.03 -0.04 2.02 1.14 2otmB1 PRO 5 HG2 -0.08 0.10 -0.21 -0.04 2.03 1.80 2otmB1 PRO 5 HG3 -0.21 0.21 0.04 -0.04 2.03 2.02 2otmB1 PRO 5 HD2 -0.06 -0.14 0.13 -0.04 3.68 3.57 2otmB1 PRO 5 HD3 -0.04 0.25 0.19 -0.04 3.65 4.01 2otmB1 GLU 6 H -0.09 0.07 -0.14 -0.55 8.60 7.90 2otmB1 GLU 6 HA -0.07 0.11 0.39 -0.75 4.29 3.96 2otmB1 GLU 6 HB2 -0.04 -0.05 0.09 -0.04 2.09 2.06 2otmB1 GLU 6 HB3 -0.03 0.06 0.02 -0.04 1.99 2.00 2otmB1 GLU 6 HG2 -0.02 0.09 0.06 -0.04 2.34 2.43 2otmB1 GLU 6 HG3 -0.04 0.06 0.04 -0.04 2.34 2.36 2otmB1 SER 7 H -0.05 0.10 -0.27 -0.55 8.46 7.69 2otmB1 SER 7 HA -0.03 0.04 0.44 -0.75 4.49 4.18 2otmB1 SER 7 HB2 -0.02 0.02 0.09 -0.04 3.95 4.00 2otmB1 SER 7 HB3 -0.02 -0.06 0.13 -0.04 3.93 3.94 2otmB1 ARG 8 H -0.07 0.40 -0.26 -0.55 8.46 7.97 2otmB1 ARG 8 HA -0.04 0.01 0.46 -0.75 4.34 4.02 2otmB1 ARG 8 HB2 -0.12 0.15 0.20 -0.04 1.90 2.09 2otmB1 ARG 8 HB3 -0.06 0.03 0.01 -0.04 1.80 1.74 2otmB1 ARG 8 HG2 -0.04 -0.09 -0.01 -0.04 1.67 1.49 2otmB1 ARG 8 HG3 -0.06 0.03 -0.05 -0.04 1.67 1.56 2otmB1 ARG 8 HD2 -0.10 0.35 0.04 -0.04 3.22 3.47 2otmB1 ARG 8 HD3 -0.04 0.17 0.05 -0.04 3.22 3.35 2otmB1 LEU 9 H -0.08 0.53 -0.07 -0.55 8.37 8.20 2otmB1 LEU 9 HA -0.04 0.02 0.51 -0.75 4.35 4.09 2otmB1 LEU 9 HB2 -0.05 0.09 0.18 -0.04 1.64 1.82 2otmB1 LEU 9 HB3 -0.03 0.12 -0.01 -0.04 1.64 1.69 2otmB1 LEU 9 HG -0.11 0.10 -0.01 -0.04 1.64 1.58 2otmB1 LEU 9 HD13 -0.06 -0.04 -0.10 -0.04 0.93 0.68 2otmB1 LEU 9 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 2otmB1 VAL 10 H -0.03 0.46 -0.13 -0.55 8.24 7.99 2otmB1 VAL 10 HA -0.01 0.04 0.40 -0.75 4.13 3.80 2otmB1 VAL 10 HB -0.02 0.11 0.21 -0.04 2.12 2.38 2otmB1 VAL 10 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 2otmB1 VAL 10 HG23 -0.02 0.03 0.05 -0.04 0.95 0.97 2otmB1 ALA 11 H -0.02 0.67 -0.06 -0.55 8.40 8.45 2otmB1 ALA 11 HA -0.01 -0.02 0.35 -0.75 4.34 3.91 2otmB1 ALA 11 HB3 -0.01 0.00 0.12 -0.04 1.41 1.47 2otmB1 ALA 12 H -0.01 0.39 -0.50 -0.55 8.40 7.73 2otmB1 ALA 12 HA 0.00 0.05 0.60 -0.75 4.34 4.24 2otmB1 ALA 12 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 2otmB1 GLY 13 H -0.00 0.55 -0.41 -0.55 8.43 8.03 2otmB1 GLY 13 HA2 0.00 0.01 0.29 -0.51 4.01 3.81 2otmB1 GLY 13 HA3 0.01 -0.02 0.44 -0.51 4.01 3.92 2otmB1 LEU 14 H -0.00 0.65 -0.06 -0.55 8.37 8.42 2otmB1 LEU 14 HA 0.01 0.10 0.81 -0.75 4.35 4.51 2otmB1 LEU 14 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 2otmB1 LEU 14 HB3 0.01 -0.01 -0.11 -0.04 1.64 1.48 2otmB1 LEU 14 HG 0.01 0.13 -0.32 -0.04 1.64 1.42 2otmB1 LEU 14 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2otmB1 LEU 14 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 2otmB1 GLU 15 H 0.01 0.19 0.13 -0.55 8.60 8.38 2otmB1 GLU 15 HA 0.00 0.11 0.77 -0.75 4.29 4.41 2otmB1 GLU 15 HB2 0.01 0.01 -0.02 -0.04 2.09 2.05 2otmB1 GLU 15 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 2otmB1 LEU 16 H 0.00 0.10 0.08 -0.55 8.37 8.00 2otmB1 LEU 16 HA 0.01 0.14 0.51 -0.75 4.35 4.26 2otmB1 LEU 16 HB2 0.00 -0.07 0.11 -0.04 1.64 1.64 2otmB1 LEU 16 HB3 0.01 0.12 0.00 -0.04 1.64 1.73 2otmB1 LEU 16 HG -0.01 -0.03 -0.05 -0.04 1.64 1.51 2otmB1 LEU 16 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 2otmB1 LEU 16 HD23 0.01 0.00 -0.08 -0.04 0.89 0.79 2otmB1 PRO 17 HA 0.01 0.02 0.51 -0.51 4.44 4.47 2otmB1 PRO 17 HB2 0.03 0.13 0.02 -0.04 2.28 2.42 2otmB1 PRO 17 HB3 0.04 -0.06 0.13 -0.04 2.02 2.09 2otmB1 PRO 17 HG2 0.05 0.02 -0.02 -0.04 2.03 2.04 2otmB1 PRO 17 HG3 0.07 0.09 0.05 -0.04 2.03 2.19 2otmB1 PRO 17 HD2 0.03 0.12 0.10 -0.04 3.68 3.89 2otmB1 PRO 17 HD3 0.03 0.19 0.17 -0.04 3.65 4.00 2otmB1 GLU 18 H -0.01 0.00 0.13 -0.55 8.60 8.18 2otmB1 GLU 18 HA -0.01 0.09 0.57 -0.75 4.29 4.18 2otmB1 GLU 18 HB2 -0.04 -0.07 0.02 -0.04 2.09 1.96 2otmB1 GLU 18 HB3 -0.03 0.07 0.01 -0.04 1.99 2.00 2otmB1 VAL 19 H -0.00 0.11 0.10 -0.55 8.24 7.89 2otmB1 VAL 19 HA 0.02 0.06 0.41 -0.75 4.13 3.86 2otmB1 VAL 19 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 2otmB1 VAL 19 HG13 0.05 0.06 -0.08 -0.04 0.97 0.96 2otmB1 VAL 19 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.82 2otmB1 ALA 20 H 0.02 0.09 0.16 -0.55 8.40 8.12 2otmB1 ALA 20 HA -0.15 0.03 0.44 -0.75 4.34 3.90 2otmB1 ALA 20 HB3 -0.11 0.00 0.08 -0.04 1.41 1.34 2otmB1 ALA 21 H -0.10 0.05 0.14 -0.55 8.40 7.96 2otmB1 ALA 21 HA -0.05 0.07 0.60 -0.75 4.34 4.21 2otmB1 ALA 21 HB3 -0.07 0.00 0.10 -0.04 1.41 1.40 2otmB1 ALA 22 H -0.12 0.10 0.17 -0.55 8.40 8.00 2otmB1 ALA 22 HA -0.08 0.06 0.51 -0.75 4.34 4.07 2otmB1 ALA 22 HB3 -0.75 -0.01 0.13 -0.04 1.41 0.74 2otmB1 LEU 23 H 0.20 0.12 0.12 -0.55 8.37 8.27 2otmB1 LEU 23 HA 0.02 0.19 0.73 -0.75 4.35 4.53 2otmB1 LEU 23 HB2 0.31 -0.02 0.04 -0.04 1.64 1.93 2otmB1 LEU 23 HB3 0.12 -0.03 0.14 -0.04 1.64 1.83 2otmB1 LEU 23 HG 0.23 0.06 0.01 -0.04 1.64 1.90 2otmB1 LEU 23 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 2otmB1 LEU 23 HD23 -0.05 0.02 -0.06 -0.04 0.89 0.76 2otmB1 GLY 24 H -0.30 0.20 -0.23 -0.55 8.43 7.55 2otmB1 GLY 24 HA2 0.03 0.14 0.44 -0.51 4.01 4.11 2otmB1 GLY 24 HA3 0.19 0.00 0.26 -0.51 4.01 3.95 2otmB1 ASN 25 H 0.10 0.16 0.04 -0.55 8.53 8.28 2otmB1 ASN 25 HA -0.07 0.18 0.43 -0.75 4.76 4.56 2otmB1 ASN 25 HB2 0.04 -0.01 0.18 -0.04 2.88 3.05 2otmB1 ASN 25 HB3 0.01 0.03 0.15 -0.04 2.79 2.94 2otmB1 ASN 25 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 2otmB1 ASN 25 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 2otmB1 TYR 26 H -0.36 0.50 0.01 -0.55 8.29 7.90 2otmB1 TYR 26 HA -0.01 0.15 0.77 -0.75 4.56 4.73 2otmB1 TYR 26 HB2 0.01 0.05 0.06 -0.04 3.06 3.13 2otmB1 TYR 26 HB3 0.01 -0.01 -0.21 -0.04 2.98 2.74 2otmB1 TYR 26 HD2 0.02 0.13 -0.34 -0.04 7.15 6.92 2otmB1 TYR 26 HE2 0.05 0.04 -0.13 -0.04 6.85 6.77 2otmB1 GLU 27 H 0.14 0.13 0.12 -0.55 8.60 8.44 2otmB1 GLU 27 HA -0.07 0.16 0.72 -0.75 4.29 4.35 2otmB1 GLU 27 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 2otmB1 GLU 27 HB3 -0.17 0.13 0.14 -0.04 1.99 2.04 2otmB1 GLU 27 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.23 2otmB1 GLU 27 HG3 -0.07 0.03 0.07 -0.04 2.34 2.33 2otmB1 PRO 28 HA 0.15 0.04 0.55 -0.51 4.44 4.67 2otmB1 PRO 28 HB2 0.17 0.06 -0.05 -0.04 2.28 2.42 2otmB1 PRO 28 HB3 0.07 0.07 0.11 -0.04 2.02 2.23 2otmB1 PRO 28 HG2 -0.09 0.04 0.10 -0.04 2.03 2.04 2otmB1 PRO 28 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 2otmB1 PRO 28 HD2 -0.12 0.08 0.31 -0.04 3.68 3.91 2otmB1 PRO 28 HD3 -0.09 0.13 0.22 -0.04 3.65 3.87 2otmB1 TYR 29 H -0.24 0.23 -0.14 -0.55 8.29 7.58 2otmB1 TYR 29 HA 0.01 0.12 0.37 -0.75 4.56 4.31 2otmB1 TYR 29 HB2 -0.01 0.07 0.13 -0.04 3.06 3.20 2otmB1 TYR 29 HB3 -0.01 0.10 -0.02 -0.04 2.98 3.01 2otmB1 TYR 29 HD2 0.01 0.01 -0.29 -0.04 7.15 6.84 2otmB1 TYR 29 HE2 0.01 0.00 -0.10 -0.04 6.85 6.72 2otmB1 SER 30 H 0.14 0.31 0.19 -0.55 8.46 8.55 2otmB1 SER 30 HA 0.03 0.15 0.59 -0.75 4.49 4.51 2otmB1 SER 30 HB2 0.04 -0.00 0.10 -0.04 3.95 4.05 2otmB1 SER 30 HB3 0.02 0.02 -0.04 -0.04 3.93 3.89 2otmB1 ILE 31 H 0.08 0.23 0.15 -0.55 8.25 8.16 2otmB1 ILE 31 HA 0.11 0.42 1.01 -0.75 4.18 4.96 2otmB1 ILE 31 HB 0.10 -0.06 0.04 -0.04 1.89 1.93 2otmB1 ILE 31 HG12 0.11 0.04 -0.11 -0.04 1.49 1.49 2otmB1 ILE 31 HG13 0.26 -0.12 -0.52 -0.04 1.21 0.78 2otmB1 ILE 31 HG23 0.07 -0.02 -0.30 -0.04 0.93 0.64 2otmB1 ILE 31 HD13 0.11 0.00 -0.11 -0.04 0.88 0.84 2otmB1 VAL 32 H 0.09 0.71 0.19 -0.55 8.24 8.67 2otmB1 VAL 32 HA 0.05 0.10 0.70 -0.75 4.13 4.23 2otmB1 VAL 32 HB 0.06 0.04 0.02 -0.04 2.12 2.19 2otmB1 VAL 32 HG13 0.08 0.00 0.06 -0.04 0.97 1.08 2otmB1 VAL 32 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 2otmB1 GLY 33 H 0.04 0.16 0.07 -0.55 8.43 8.15 2otmB1 GLY 33 HA2 0.03 0.05 0.37 -0.51 4.01 3.95 2otmB1 GLY 33 HA3 0.03 -0.01 0.49 -0.51 4.01 4.01 2otmB1 SER 34 H 0.03 0.13 0.28 -0.55 8.46 8.35 2otmB1 SER 34 HA 0.04 0.20 0.76 -0.75 4.49 4.74 2otmB1 SER 34 HB2 0.03 -0.14 0.24 -0.04 3.95 4.03 2otmB1 SER 34 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 2otmB1 GLN 35 H 0.07 0.63 -0.06 -0.55 8.47 8.57 2otmB1 GLN 35 HA 0.20 0.28 0.91 -0.75 4.36 4.99 2otmB1 GLN 35 HB2 0.13 0.04 0.25 -0.04 2.15 2.53 2otmB1 GLN 35 HB3 0.27 0.04 0.04 -0.04 2.02 2.33 2otmB1 GLN 35 HG2 0.07 0.04 -0.05 -0.04 2.40 2.43 2otmB1 GLN 35 HG3 0.04 -0.18 -0.04 -0.04 2.39 2.17 2otmB1 GLN 35 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.94 2otmB1 GLN 35 HE22 0.22 0.05 -0.03 -0.04 7.69 7.89 2otmB1 LEU 36 H 0.13 0.79 0.36 -0.55 8.37 9.10 2otmB1 LEU 36 HA 0.09 0.35 0.84 -0.75 4.35 4.88 2otmB1 LEU 36 HB2 0.03 -0.02 -0.07 -0.04 1.64 1.53 2otmB1 LEU 36 HB3 0.01 -0.01 0.10 -0.04 1.64 1.70 2otmB1 LEU 36 HG -0.08 0.05 -0.04 -0.04 1.64 1.53 2otmB1 LEU 36 HD13 -0.09 0.05 -0.05 -0.04 0.93 0.79 2otmB1 LEU 36 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.61 2otmB1 THR 38 HA 0.05 -0.07 0.48 -0.75 4.39 4.10 2otmB1 THR 38 HB -0.03 0.07 0.22 -0.04 4.32 4.53 2otmB1 THR 38 HG23 -0.08 0.00 0.04 -0.04 1.22 1.14 2otmB1 SER 39 H 0.08 0.53 0.17 -0.55 8.46 8.69 2otmB1 SER 39 HA 0.15 0.07 0.68 -0.75 4.49 4.63 2otmB1 SER 39 HB2 0.23 0.03 0.12 -0.04 3.95 4.30 2otmB1 SER 39 HB3 0.06 -0.21 0.15 -0.04 3.93 3.89 2otmB1 GLY 40 H -0.13 0.01 0.08 -0.55 8.43 7.84 2otmB1 GLY 40 HA2 -1.56 0.16 0.29 -0.51 4.01 2.40 2otmB1 GLY 40 HA3 -0.66 -0.07 0.25 -0.51 4.01 3.01 2otmB1 GLN 41 H -0.58 0.46 0.40 -0.55 8.47 8.21 2otmB1 GLN 41 HA -0.03 0.11 0.90 -0.75 4.36 4.58 2otmB1 GLN 41 HB2 -0.17 -0.02 0.19 -0.04 2.15 2.11 2otmB1 GLN 41 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.99 2otmB1 GLN 41 HG2 -0.20 0.25 -0.02 -0.04 2.40 2.39 2otmB1 GLN 41 HG3 -0.10 -0.10 0.05 -0.04 2.39 2.20 2otmB1 GLN 41 HE21 0.06 -0.06 -0.05 -0.04 6.97 6.87 2otmB1 GLN 41 HE22 -0.03 0.20 -0.14 -0.04 7.69 7.68 2otmB1 PHE 42 H 0.27 0.16 0.22 -0.55 8.34 8.44 2otmB1 PHE 42 HA -0.12 0.26 0.79 -0.75 4.62 4.80 2otmB1 PHE 42 HB2 -0.39 -0.04 0.01 -0.04 3.15 2.69 2otmB1 PHE 42 HB3 -0.50 0.01 -0.02 -0.04 3.06 2.51 2otmB1 PHE 42 HD2 -0.01 0.02 0.02 -0.04 7.28 7.26 2otmB1 PHE 42 HE2 0.03 0.09 -0.07 -0.04 7.38 7.39 2otmB1 PHE 42 HZ 0.03 -0.06 -0.08 -0.04 7.32 7.16 2otmB1 PRO 43 HA 0.05 0.20 0.41 -0.51 4.44 4.59 2otmB1 PRO 43 HB2 0.23 -0.03 0.23 -0.04 2.28 2.66 2otmB1 PRO 43 HB3 -0.01 0.22 0.19 -0.04 2.02 2.38 2otmB1 PRO 43 HG2 0.10 -0.11 0.25 -0.04 2.03 2.22 2otmB1 PRO 43 HG3 -0.01 -0.02 0.16 -0.04 2.03 2.12 2otmB1 PRO 43 HD2 0.07 0.10 0.22 -0.04 3.68 4.02 2otmB1 PRO 43 HD3 -0.02 0.30 0.25 -0.04 3.65 4.14 2otmB1 TYR 44 H 0.17 0.50 0.10 -0.55 8.29 8.50 2otmB1 TYR 44 HA 0.04 0.25 0.71 -0.75 4.56 4.80 2otmB1 TYR 44 HB2 0.05 0.08 0.06 -0.04 3.06 3.21 2otmB1 TYR 44 HB3 0.02 -0.13 -0.23 -0.04 2.98 2.60 2otmB1 TYR 44 HD2 0.04 0.01 -0.40 -0.04 7.15 6.76 2otmB1 TYR 44 HE2 -0.06 0.03 -0.09 -0.04 6.85 6.69 2otmB1 LEU 45 H 0.15 0.70 0.23 -0.55 8.37 8.90 2otmB1 LEU 45 HA 0.08 0.13 0.76 -0.75 4.35 4.57 2otmB1 LEU 45 HB2 0.07 0.06 -0.10 -0.04 1.64 1.63 2otmB1 LEU 45 HB3 0.04 0.02 0.11 -0.04 1.64 1.77 2otmB1 LEU 45 HG 0.03 -0.00 -0.18 -0.04 1.64 1.44 2otmB1 LEU 45 HD13 0.04 -0.00 0.05 -0.04 0.93 0.98 2otmB1 LEU 45 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 2otmB1 GLN 46 H 0.04 0.20 0.11 -0.55 8.47 8.26 2otmB1 GLN 46 HA 0.00 0.04 0.34 -0.75 4.36 4.00 2otmB1 GLN 46 HB2 0.02 0.16 -0.03 -0.04 2.15 2.26 2otmB1 GLN 46 HB3 0.00 0.02 0.21 -0.04 2.02 2.21 2otmB1 GLN 46 HG2 0.02 -0.06 -0.10 -0.04 2.40 2.22 2otmB1 GLN 46 HG3 0.01 0.03 -0.04 -0.04 2.39 2.35 2otmB1 GLN 46 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 2otmB1 GLN 46 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2otmB1 GLY 47 H -0.00 0.06 -0.29 -0.55 8.43 7.66 2otmB1 GLY 47 HA2 -0.17 0.00 0.20 -0.51 4.01 3.53 2otmB1 GLY 47 HA3 -0.06 0.09 0.31 -0.51 4.01 3.84 2otmB1 LYS 48 H 0.09 0.47 -0.56 -0.55 8.42 7.86 2otmB1 LYS 48 HA 0.10 0.14 0.87 -0.75 4.32 4.68 2otmB1 LYS 48 HB2 0.04 0.13 0.09 -0.04 1.87 2.08 2otmB1 LYS 48 HB3 0.03 0.02 -0.12 -0.04 1.79 1.68 2otmB1 LEU 49 H 0.11 0.18 0.08 -0.55 8.37 8.19 2otmB1 LEU 49 HA -0.18 0.08 0.49 -0.75 4.35 3.98 2otmB1 LEU 49 HB2 -0.17 0.00 0.04 -0.04 1.64 1.48 2otmB1 LEU 49 HB3 -0.04 0.01 0.13 -0.04 1.64 1.70 2otmB1 LEU 49 HG -0.06 -0.02 -0.25 -0.04 1.64 1.28 2otmB1 LEU 49 HD13 -0.35 0.03 -0.07 -0.04 0.93 0.50 2otmB1 LEU 49 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.71 2otmB1 LEU 50 H -0.03 0.67 0.38 -0.55 8.37 8.84 2otmB1 LEU 50 HA -0.14 0.08 0.20 -0.75 4.35 3.74 2otmB1 LEU 50 HB2 -0.05 0.12 0.15 -0.04 1.64 1.82 2otmB1 LEU 50 HB3 -0.49 -0.05 0.00 -0.04 1.64 1.06 2otmB1 LEU 50 HG -0.32 -0.04 0.04 -0.04 1.64 1.28 2otmB1 LEU 50 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 2otmB1 LEU 50 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.75 2otmB1 TYR 51 H 0.03 0.15 -0.09 -0.55 8.29 7.83 2otmB1 TYR 51 HA -0.15 0.17 0.88 -0.75 4.56 4.71 2otmB1 TYR 51 HB2 -0.21 -0.05 0.20 -0.04 3.06 2.96 2otmB1 TYR 51 HB3 -0.63 -0.04 -0.03 -0.04 2.98 2.24 2otmB1 TYR 51 HD2 -0.59 -0.00 -0.02 -0.04 7.15 6.50 2otmB1 TYR 51 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 2otmB1 GLN 52 H 0.30 0.26 0.03 -0.55 8.47 8.51 2otmB1 GLN 52 HA 0.13 0.26 0.98 -0.75 4.36 4.98 2otmB1 GLN 52 HB2 0.11 -0.05 0.13 -0.04 2.15 2.30 2otmB1 GLN 52 HB3 0.08 0.03 0.03 -0.04 2.02 2.12 2otmB1 GLN 52 HG2 0.03 0.10 -0.21 -0.04 2.40 2.28 2otmB1 GLN 52 HG3 0.04 -0.09 -0.57 -0.04 2.39 1.73 2otmB1 GLN 52 HE21 0.01 -0.07 0.00 -0.04 6.97 6.87 2otmB1 GLN 52 HE22 0.00 0.32 -0.04 -0.04 7.69 7.93 2otmB1 GLY 53 H 0.18 0.45 0.05 -0.55 8.43 8.56 2otmB1 GLY 53 HA2 0.12 0.05 0.30 -0.51 4.01 3.97 2otmB1 GLY 53 HA3 0.21 0.05 0.64 -0.51 4.01 4.40 2otmB1 GLN 54 H 0.13 0.10 0.17 -0.55 8.47 8.32 2otmB1 GLN 54 HA 0.13 0.40 0.85 -0.75 4.36 4.98 2otmB1 GLN 54 HB2 0.09 0.09 -0.19 -0.04 2.15 2.10 2otmB1 GLN 54 HB3 0.08 -0.14 0.05 -0.04 2.02 1.97 2otmB1 GLN 54 HG2 0.13 -0.03 -0.30 -0.04 2.40 2.16 2otmB1 GLN 54 HG3 0.09 0.04 -0.58 -0.04 2.39 1.90 2otmB1 GLN 54 HE21 0.07 -0.00 -0.08 -0.04 6.97 6.91 2otmB1 GLN 54 HE22 0.06 0.06 -0.21 -0.04 7.69 7.56 2otmB1 LEU 55 H 0.11 0.95 0.46 -0.55 8.37 9.34 2otmB1 LEU 55 HA 0.16 0.08 0.55 -0.75 4.35 4.39 2otmB1 LEU 55 HB2 0.09 0.16 0.19 -0.04 1.64 2.03 2otmB1 LEU 55 HB3 0.08 -0.07 0.18 -0.04 1.64 1.79 2otmB1 LEU 55 HG 0.10 -0.04 -0.14 -0.04 1.64 1.52 2otmB1 LEU 55 HD13 0.09 0.01 -0.12 -0.04 0.93 0.87 2otmB1 LEU 55 HD23 0.11 0.00 -0.13 -0.04 0.89 0.83 2otmB1 GLY 56 H 0.09 0.85 0.35 -0.55 8.43 9.18 2otmB1 GLY 56 HA2 0.04 -0.00 0.37 -0.51 4.01 3.90 2otmB1 GLY 56 HA3 0.07 0.09 0.65 -0.51 4.01 4.31 2otmB1 ALA 57 H 0.02 0.21 -0.44 -0.55 8.40 7.65 2otmB1 ALA 57 HA -0.18 0.22 0.90 -0.75 4.34 4.53 2otmB1 ALA 57 HB3 -0.10 -0.01 0.01 -0.04 1.41 1.27 2otmB1 ASP 58 H -0.04 0.47 0.31 -0.55 8.40 8.60 2otmB1 ASP 58 HA -0.21 0.24 0.86 -0.75 4.63 4.77 2otmB1 ASP 58 HB2 -0.22 -0.12 0.08 -0.04 2.71 2.41 2otmB1 ASP 58 HB3 -0.49 0.11 0.09 -0.04 2.70 2.36 2otmB1 TYR 59 H 0.03 0.19 0.16 -0.55 8.29 8.12 2otmB1 TYR 59 HA 0.06 0.22 0.85 -0.75 4.56 4.93 2otmB1 TYR 59 HB2 0.06 -0.06 -0.13 -0.04 3.06 2.89 2otmB1 TYR 59 HB3 0.08 -0.01 -0.07 -0.04 2.98 2.93 2otmB1 TYR 59 HD2 0.13 -0.06 -0.22 -0.04 7.15 6.96 2otmB1 TYR 59 HE2 0.09 0.05 -0.36 -0.04 6.85 6.58 2otmB1 THR 60 H 0.16 0.19 0.12 -0.55 8.28 8.20 2otmB1 THR 60 HA 0.07 0.18 0.62 -0.75 4.39 4.51 2otmB1 THR 60 HB 0.05 -0.03 0.17 -0.04 4.32 4.48 2otmB1 THR 60 HG23 0.04 0.07 0.01 -0.04 1.22 1.30 2otmB1 VAL 61 H 0.06 0.24 0.16 -0.55 8.24 8.15 2otmB1 VAL 61 HA 0.08 0.08 0.36 -0.75 4.13 3.89 2otmB1 VAL 61 HB 0.04 0.03 0.11 -0.04 2.12 2.26 2otmB1 VAL 61 HG13 0.06 0.03 -0.11 -0.04 0.97 0.91 2otmB1 VAL 61 HG23 0.06 0.01 0.05 -0.04 0.95 1.02 2otmB1 SER 62 H 0.05 0.10 -0.11 -0.55 8.46 7.95 2otmB1 SER 62 HA 0.03 0.14 0.39 -0.75 4.49 4.30 2otmB1 SER 62 HB2 -0.01 0.10 0.02 -0.04 3.95 4.03 2otmB1 SER 62 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99 2otmB1 GLU 63 H 0.09 -0.02 -0.36 -0.55 8.60 7.77 2otmB1 GLU 63 HA 0.10 0.13 0.56 -0.75 4.29 4.33 2otmB1 GLU 63 HB2 0.22 -0.03 0.12 -0.04 2.09 2.36 2otmB1 GLU 63 HB3 0.29 0.08 0.03 -0.04 1.99 2.35 2otmB1 GLU 63 HG2 0.20 0.11 0.03 -0.04 2.34 2.64 2otmB1 GLU 63 HG3 0.13 -0.11 0.01 -0.04 2.34 2.33 2otmB1 GLY 64 H 0.05 0.53 -0.12 -0.55 8.43 8.34 2otmB1 GLY 64 HA2 -0.19 0.02 0.37 -0.51 4.01 3.70 2otmB1 GLY 64 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 2otmB1 TYR 65 H 0.12 0.53 -0.15 -0.55 8.29 8.24 2otmB1 TYR 65 HA -0.04 0.25 0.64 -0.75 4.56 4.65 2otmB1 TYR 65 HB2 -0.01 -0.00 0.09 -0.04 3.06 3.09 2otmB1 TYR 65 HB3 -0.02 0.16 0.18 -0.04 2.98 3.26 2otmB1 TYR 65 HD2 -0.01 0.14 -0.17 -0.04 7.15 7.07 2otmB1 TYR 65 HE2 0.00 0.02 -0.15 -0.04 6.85 6.68 2otmB1 ALA 66 H 0.11 0.46 -0.17 -0.55 8.40 8.25 2otmB1 ALA 66 HA 0.09 0.04 0.41 -0.75 4.34 4.13 2otmB1 ALA 66 HB3 0.09 0.03 0.13 -0.04 1.41 1.62 2otmB1 ALA 67 H -0.42 0.46 -0.24 -0.55 8.40 7.66 2otmB1 ALA 67 HA -0.57 0.03 0.41 -0.75 4.34 3.45 2otmB1 ALA 67 HB3 -0.85 0.01 0.08 -0.04 1.41 0.61 2otmB1 CYS 68 H -0.21 0.66 -0.09 -0.55 8.50 8.31 2otmB1 CYS 68 HA -0.13 0.01 0.37 -0.75 4.58 4.08 2otmB1 CYS 68 HB2 -0.21 0.19 0.13 -0.04 2.97 3.05 2otmB1 CYS 68 HB3 -0.14 -0.10 -0.01 -0.04 2.97 2.68 2otmB1 ARG 69 H -0.20 0.53 -0.29 -0.55 8.46 7.94 2otmB1 ARG 69 HA -0.12 0.14 0.35 -0.75 4.34 3.96 2otmB1 ARG 69 HB2 -0.23 0.02 0.10 -0.04 1.90 1.75 2otmB1 ARG 69 HB3 -0.05 0.10 0.15 -0.04 1.80 1.96 2otmB1 ARG 69 HG2 -0.00 -0.03 -0.16 -0.04 1.67 1.44 2otmB1 ARG 69 HG3 -0.03 0.01 0.05 -0.04 1.67 1.66 2otmB1 ARG 69 HD2 0.11 -0.02 -0.00 -0.04 3.22 3.27 2otmB1 ARG 69 HD3 0.09 -0.03 -0.01 -0.04 3.22 3.23 2otmB1 LEU 70 H -0.05 0.55 -0.13 -0.55 8.37 8.19 2otmB1 LEU 70 HA 0.03 0.05 0.43 -0.75 4.35 4.11 2otmB1 LEU 70 HB2 0.08 0.06 0.10 -0.04 1.64 1.85 2otmB1 LEU 70 HB3 0.06 0.02 0.15 -0.04 1.64 1.82 2otmB1 LEU 70 HG 0.09 -0.06 -0.20 -0.04 1.64 1.43 2otmB1 LEU 70 HD13 0.07 0.01 0.05 -0.04 0.93 1.02 2otmB1 LEU 70 HD23 0.17 -0.01 -0.23 -0.04 0.89 0.77 2otmB1 ALA 71 H -0.05 0.63 -0.10 -0.55 8.40 8.33 2otmB1 ALA 71 HA 0.00 0.16 0.12 -0.75 4.34 3.87 2otmB1 ALA 71 HB3 -0.09 0.04 -0.09 -0.04 1.41 1.23 2otmB1 THR 72 H -0.06 0.45 -0.46 -0.55 8.28 7.67 2otmB1 THR 72 HA -0.05 -0.00 0.40 -0.75 4.39 3.99 2otmB1 THR 72 HB -0.05 0.15 0.17 -0.04 4.32 4.55 2otmB1 THR 72 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.09 2otmB1 LEU 73 H -0.00 0.56 -0.09 -0.55 8.37 8.29 2otmB1 LEU 73 HA 0.02 -0.01 0.48 -0.75 4.35 4.09 2otmB1 LEU 73 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 2otmB1 LEU 73 HB3 0.03 0.13 0.17 -0.04 1.64 1.93 2otmB1 LEU 73 HG 0.03 -0.04 -0.07 -0.04 1.64 1.51 2otmB1 LEU 73 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2otmB1 LEU 73 HD23 0.03 0.03 0.00 -0.04 0.89 0.91 2otmB1 ASN 74 H 0.03 0.55 -0.18 -0.55 8.53 8.38 2otmB1 ASN 74 HA 0.05 0.02 0.56 -0.75 4.76 4.64 2otmB1 ASN 74 HB2 0.06 0.19 0.25 -0.04 2.88 3.34 2otmB1 ASN 74 HB3 0.11 -0.12 0.08 -0.04 2.79 2.81 2otmB1 ASN 74 HD21 0.15 0.33 0.24 -0.04 7.03 7.71 2otmB1 ASN 74 HD22 0.09 0.41 0.20 -0.04 7.74 8.39 2otmB1 ALA 75 H -0.01 0.58 -0.08 -0.55 8.40 8.34 2otmB1 ALA 75 HA -0.02 0.02 0.45 -0.75 4.34 4.03 2otmB1 ALA 75 HB3 -0.06 0.03 0.06 -0.04 1.41 1.39 2otmB1 ILE 76 H 0.02 0.65 -0.21 -0.55 8.25 8.17 2otmB1 ILE 76 HA 0.07 -0.01 0.49 -0.75 4.18 3.98 2otmB1 ILE 76 HB 0.05 0.16 0.14 -0.04 1.89 2.20 2otmB1 ILE 76 HG12 0.29 -0.06 -0.03 -0.04 1.49 1.65 2otmB1 ILE 76 HG13 0.08 0.17 0.01 -0.04 1.21 1.43 2otmB1 ILE 76 HG23 0.11 -0.03 -0.12 -0.04 0.93 0.85 2otmB1 ILE 76 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.80 2otmB1 ALA 77 H 0.03 0.56 -0.15 -0.55 8.40 8.29 2otmB1 ALA 77 HA 0.01 -0.05 0.44 -0.75 4.34 4.00 2otmB1 ALA 77 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 2otmB1 GLN 78 H 0.01 0.45 -0.30 -0.55 8.47 8.09 2otmB1 GLN 78 HA 0.02 -0.02 0.36 -0.75 4.36 3.97 2otmB1 GLN 78 HB2 0.03 0.00 0.11 -0.04 2.15 2.25 2otmB1 GLN 78 HB3 -0.01 0.24 0.18 -0.04 2.02 2.39 2otmB1 GLN 78 HG2 0.06 0.10 0.01 -0.04 2.40 2.53 2otmB1 GLN 78 HG3 0.03 -0.05 -0.19 -0.04 2.39 2.14 2otmB1 GLN 78 HE21 0.20 -0.02 -0.02 -0.04 6.97 7.09 2otmB1 GLN 78 HE22 0.19 -0.05 -0.00 -0.04 7.69 7.79 2otmB1 LEU 79 H -0.03 0.47 -0.18 -0.55 8.37 8.09 2otmB1 LEU 79 HA -0.16 0.02 0.35 -0.75 4.35 3.81 2otmB1 LEU 79 HB2 0.02 0.10 0.13 -0.04 1.64 1.85 2otmB1 LEU 79 HB3 -0.03 -0.08 -0.04 -0.04 1.64 1.44 2otmB1 LEU 79 HG -0.07 0.26 0.03 -0.04 1.64 1.83 2otmB1 LEU 79 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.67 2otmB1 LEU 79 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.59 2otmB1 LYS 80 H -0.00 0.66 -0.21 -0.55 8.42 8.32 2otmB1 LYS 80 HA -0.00 -0.09 0.22 -0.75 4.32 3.70 2otmB1 LYS 80 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 2otmB1 LYS 80 HB3 0.00 0.16 0.08 -0.04 1.79 2.00 2otmB1 LYS 80 HG2 -0.00 0.04 -0.17 -0.04 1.46 1.28 2otmB1 LYS 80 HG3 0.00 -0.04 -0.07 -0.04 1.46 1.31 2otmB1 LYS 80 HD2 -0.00 -0.14 -0.01 -0.04 1.69 1.49 2otmB1 LYS 80 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 2otmB1 LYS 80 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.92 2otmB1 LYS 80 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 2otmB1 GLN 81 H -0.02 0.54 -0.25 -0.55 8.47 8.19 2otmB1 GLN 81 HA -0.00 0.02 0.51 -0.75 4.36 4.13 2otmB1 GLN 81 HB2 0.02 0.06 0.13 -0.04 2.15 2.31 2otmB1 GLN 81 HB3 0.02 0.13 0.10 -0.04 2.02 2.23 2otmB1 GLN 81 HG2 0.06 -0.00 -0.05 -0.04 2.40 2.37 2otmB1 GLN 81 HG3 0.03 -0.05 0.05 -0.04 2.39 2.38 2otmB1 GLN 81 HE21 0.13 -0.04 -0.02 -0.04 6.97 7.00 2otmB1 GLN 81 HE22 0.24 0.06 -0.08 -0.04 7.69 7.86 2otmB1 ALA 82 H -0.20 0.44 -0.22 -0.55 8.40 7.87 2otmB1 ALA 82 HA -0.18 0.03 0.43 -0.75 4.34 3.86 2otmB1 ALA 82 HB3 -0.89 0.01 0.04 -0.04 1.41 0.54 2otmB1 CYS 83 H -0.09 0.42 -0.16 -0.55 8.50 8.12 2otmB1 CYS 83 HA -0.03 0.25 0.92 -0.75 4.58 4.96 2otmB1 CYS 83 HB2 -0.01 -0.04 0.06 -0.04 2.97 2.94 2otmB1 CYS 83 HB3 -0.05 0.00 -0.15 -0.04 2.97 2.73 2otmB1 GLY 84 H -0.02 0.63 -0.12 -0.55 8.43 8.37 2otmB1 GLY 84 HA2 -0.00 0.08 0.38 -0.51 4.01 3.96 2otmB1 GLY 84 HA3 0.00 0.07 0.45 -0.51 4.01 4.02 2otmB1 GLU 85 H 0.01 0.58 -0.18 -0.55 8.60 8.46 2otmB1 GLU 85 HA 0.01 0.11 0.85 -0.75 4.29 4.49 2otmB1 GLU 85 HB2 0.01 0.09 0.15 -0.04 2.09 2.30 2otmB1 GLU 85 HB3 0.01 -0.11 0.05 -0.04 1.99 1.90 2otmB1 GLU 85 HG2 0.01 0.03 -0.22 -0.04 2.34 2.11 2otmB1 GLU 85 HG3 0.01 0.02 -0.00 -0.04 2.34 2.32 2otmB1 LEU 86 H 0.01 0.17 0.09 -0.55 8.37 8.10 2otmB1 LEU 86 HA 0.10 0.13 0.33 -0.75 4.35 4.16 2otmB1 LEU 86 HB2 -0.02 -0.13 0.10 -0.04 1.64 1.54 2otmB1 LEU 86 HB3 0.12 0.10 0.04 -0.04 1.64 1.86 2otmB1 LEU 86 HG 0.03 -0.02 -0.05 -0.04 1.64 1.57 2otmB1 LEU 86 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.77 2otmB1 LEU 86 HD23 0.18 0.04 -0.14 -0.04 0.89 0.94 2otmB1 SER 87 H 0.02 -0.02 -0.25 -0.55 8.46 7.67 2otmB1 SER 87 HA 0.06 0.16 0.57 -0.75 4.49 4.53 2otmB1 SER 87 HB2 0.02 -0.04 -0.04 -0.04 3.95 3.85 2otmB1 SER 87 HB3 0.02 0.08 0.01 -0.04 3.93 4.01 2otmB1 ARG 88 H 0.04 0.37 -0.43 -0.55 8.46 7.90 2otmB1 ARG 88 HA 0.03 0.07 0.52 -0.75 4.34 4.20 2otmB1 ARG 88 HB2 0.02 0.11 0.10 -0.04 1.90 2.09 2otmB1 ARG 88 HB3 0.02 -0.03 0.11 -0.04 1.80 1.86 2otmB1 ARG 88 HG2 0.02 -0.02 0.04 -0.04 1.67 1.66 2otmB1 ARG 88 HG3 0.02 -0.13 0.04 -0.04 1.67 1.55 2otmB1 ARG 88 HD2 0.01 0.20 0.21 -0.04 3.22 3.60 2otmB1 ARG 88 HD3 0.01 -0.02 0.10 -0.04 3.22 3.27 2otmB1 ILE 89 H 0.09 0.31 -0.39 -0.55 8.25 7.70 2otmB1 ILE 89 HA 0.03 0.08 0.65 -0.75 4.18 4.18 2otmB1 ILE 89 HB 0.14 0.15 0.11 -0.04 1.89 2.25 2otmB1 ILE 89 HG12 -0.02 -0.01 -0.10 -0.04 1.49 1.32 2otmB1 ILE 89 HG13 0.04 -0.08 -0.10 -0.04 1.21 1.02 2otmB1 ILE 89 HG23 -0.13 -0.01 -0.27 -0.04 0.93 0.48 2otmB1 ILE 89 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2otmB1 LYS 90 H 0.04 0.46 0.42 -0.55 8.42 8.78 2otmB1 LYS 90 HA 0.05 0.09 0.63 -0.75 4.32 4.33 2otmB1 LYS 90 HB2 0.04 -0.05 0.08 -0.04 1.87 1.91 2otmB1 LYS 90 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 2otmB1 LYS 90 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 2otmB1 LYS 90 HG3 0.03 0.14 0.07 -0.04 1.46 1.66 2otmB1 LYS 90 HD2 0.02 -0.14 -0.04 -0.04 1.69 1.48 2otmB1 LYS 90 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 2otmB1 LYS 90 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2otmB1 LYS 90 HE3 0.02 0.23 0.03 -0.04 2.99 3.22 2otmB1 GLN 91 H 0.04 0.25 0.21 -0.55 8.47 8.42 2otmB1 GLN 91 HA 0.02 0.31 0.52 -0.75 4.36 4.45 2otmB1 GLN 91 HB2 0.08 0.14 -0.11 -0.04 2.15 2.22 2otmB1 GLN 91 HB3 0.06 0.11 0.04 -0.04 2.02 2.19 2otmB1 GLN 91 HG2 0.07 -0.07 -0.14 -0.04 2.40 2.22 2otmB1 GLN 91 HG3 0.19 -0.17 0.02 -0.04 2.39 2.39 2otmB1 GLN 91 HE21 -0.05 -0.00 -0.03 -0.04 6.97 6.84 2otmB1 GLN 91 HE22 -0.03 -0.07 -0.03 -0.04 7.69 7.53 2otmB1 ILE 92 H -0.11 0.78 0.21 -0.55 8.25 8.58 2otmB1 ILE 92 HA -0.17 0.10 0.97 -0.75 4.18 4.32 2otmB1 ILE 92 HB -0.19 0.04 0.19 -0.04 1.89 1.89 2otmB1 ILE 92 HG12 -0.75 0.06 -0.03 -0.04 1.49 0.72 2otmB1 ILE 92 HG13 -0.87 -0.03 0.00 -0.04 1.21 0.27 2otmB1 ILE 92 HG23 -0.23 -0.03 -0.06 -0.04 0.93 0.56 2otmB1 ILE 92 HD13 -0.54 -0.01 -0.06 -0.04 0.88 0.22 2otmB1 TYR 93 H -0.15 0.26 0.09 -0.55 8.29 7.93 2otmB1 TYR 93 HA 0.03 0.27 0.54 -0.75 4.56 4.65 2otmB1 TYR 93 HB2 -0.00 -0.06 0.09 -0.04 3.06 3.05 2otmB1 TYR 93 HB3 0.01 -0.02 -0.01 -0.04 2.98 2.92 2otmB1 TYR 93 HD2 -0.01 -0.03 -0.19 -0.04 7.15 6.88 2otmB1 TYR 93 HE2 -0.03 0.03 -0.27 -0.04 6.85 6.54 2otmB1 ARG 94 H -0.30 0.35 -0.02 -0.55 8.46 7.94 2otmB1 ARG 94 HA 0.02 0.28 0.79 -0.75 4.34 4.67 2otmB1 ARG 94 HB2 -0.08 0.00 -0.28 -0.04 1.90 1.50 2otmB1 ARG 94 HB3 -0.43 -0.05 -0.02 -0.04 1.80 1.25 2otmB1 ARG 94 HG2 -0.68 -0.04 -0.19 -0.04 1.67 0.71 2otmB1 ARG 94 HG3 -0.10 0.06 -0.38 -0.04 1.67 1.20 2otmB1 ARG 94 HD2 -0.06 0.06 -0.23 -0.04 3.22 2.94 2otmB1 ARG 94 HD3 -0.06 -0.01 -0.08 -0.04 3.22 3.03 2otmB1 LEU 95 H 0.04 0.58 0.29 -0.55 8.37 8.73 2otmB1 LEU 95 HA 0.03 0.26 0.90 -0.75 4.35 4.78 2otmB1 LEU 95 HB2 -0.31 0.03 0.01 -0.04 1.64 1.33 2otmB1 LEU 95 HB3 -0.03 0.04 0.13 -0.04 1.64 1.74 2otmB1 LEU 95 HG -0.01 -0.08 -0.33 -0.04 1.64 1.18 2otmB1 LEU 95 HD13 -0.05 0.03 -0.06 -0.04 0.93 0.81 2otmB1 LEU 95 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 2otmB1 GLU 96 H 0.21 0.74 0.28 -0.55 8.60 9.29 2otmB1 GLU 96 HA 0.01 0.10 0.86 -0.75 4.29 4.50 2otmB1 GLU 96 HB2 0.42 0.00 0.04 -0.04 2.09 2.50 2otmB1 GLU 96 HB3 0.46 0.01 -0.00 -0.04 1.99 2.42 2otmB1 GLU 96 HG2 -0.03 0.05 -0.11 -0.04 2.34 2.22 2otmB1 GLU 96 HG3 0.20 -0.05 -0.51 -0.04 2.34 1.93 2otmB1 GLY 97 H 0.04 0.25 0.22 -0.55 8.43 8.39 2otmB1 GLY 97 HA2 0.20 0.34 1.15 -0.51 4.01 5.19 2otmB1 GLY 97 HA3 0.09 -0.05 0.32 -0.51 4.01 3.86 2otmB1 VAL 98 H 0.17 0.70 0.41 -0.55 8.24 8.97 2otmB1 VAL 98 HA 0.30 0.25 1.02 -0.75 4.13 4.94 2otmB1 VAL 98 HB 0.10 -0.06 0.03 -0.04 2.12 2.15 2otmB1 VAL 98 HG13 0.09 -0.00 -0.21 -0.04 0.97 0.80 2otmB1 VAL 98 HG23 0.22 0.02 -0.19 -0.04 0.95 0.96 2otmB1 LEU 99 H 0.12 0.59 0.39 -0.55 8.37 8.93 2otmB1 LEU 99 HA 0.04 0.35 1.08 -0.75 4.35 5.06 2otmB1 LEU 99 HB2 0.06 -0.04 0.03 -0.04 1.64 1.66 2otmB1 LEU 99 HB3 0.04 0.01 -0.01 -0.04 1.64 1.63 2otmB1 LEU 99 HG 0.03 0.13 -0.16 -0.04 1.64 1.60 2otmB1 LEU 99 HD13 0.10 -0.02 -0.21 -0.04 0.93 0.76 2otmB1 LEU 99 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 2otmB1 ASN 100 H 0.04 0.62 0.32 -0.55 8.53 8.97 2otmB1 ASN 100 HA 0.03 0.28 0.97 -0.75 4.76 5.29 2otmB1 ASN 100 HB2 0.05 0.06 0.06 -0.04 2.88 3.01 2otmB1 ASN 100 HB3 0.07 0.06 0.31 -0.04 2.79 3.19 2otmB1 ASN 100 HD21 0.05 0.02 -0.07 -0.04 7.03 6.99 2otmB1 ASN 100 HD22 0.07 0.03 -0.14 -0.04 7.74 7.66 2otmB1 VAL 101 H -0.00 0.32 0.13 -0.55 8.24 8.14 2otmB1 VAL 101 HA 0.05 0.03 0.96 -0.75 4.13 4.41 2otmB1 VAL 101 HB -0.17 0.03 0.03 -0.04 2.12 1.97 2otmB1 VAL 101 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.86 2otmB1 VAL 101 HG23 -0.11 -0.01 -0.29 -0.04 0.95 0.50 2otmB1 HIS 102 H 0.15 0.70 0.26 -0.55 8.41 8.98 2otmB1 HIS 102 HA 0.01 0.10 0.62 -0.75 4.63 4.60 2otmB1 HIS 102 HB2 0.02 -0.01 -0.02 -0.04 3.26 3.21 2otmB1 HIS 102 HB3 0.02 -0.00 0.05 -0.04 3.20 3.22 2otmB1 HIS 102 HD2 0.01 0.05 0.01 -0.04 6.97 6.99 2otmB1 HIS 102 HE1 0.01 0.07 0.00 -0.04 7.75 7.79 2otmB1 GLN 103 H -0.69 0.15 0.16 -0.55 8.47 7.54 2otmB1 GLN 103 HA -0.10 0.00 0.31 -0.75 4.36 3.82 2otmB1 GLN 103 HB2 -0.10 0.00 0.04 -0.04 2.15 2.05 2otmB1 GLN 103 HB3 -0.18 0.00 0.13 -0.04 2.02 1.93 2otmB1 SER 104 H 0.25 0.05 -0.35 -0.55 8.46 7.87 2otmB1 SER 104 HA 0.08 0.12 0.41 -0.75 4.49 4.34 2otmB1 SER 104 HB2 0.11 0.03 0.13 -0.04 3.95 4.17 2otmB1 SER 104 HB3 0.25 -0.01 0.06 -0.04 3.93 4.19 2otmB1 CYS 105 H 0.09 0.52 -0.55 -0.55 8.50 8.01 2otmB1 CYS 105 HA 0.08 0.11 0.92 -0.75 4.58 4.94 2otmB1 CYS 105 HB2 0.10 0.00 -0.13 -0.04 2.97 2.90 2otmB1 CYS 105 HB3 0.10 0.16 0.05 -0.04 2.97 3.24 2otmB1 ILE 106 H 0.08 0.19 0.08 -0.55 8.25 8.06 2otmB1 ILE 106 HA 0.27 0.27 0.91 -0.75 4.18 4.87 2otmB1 ILE 106 HB 0.11 0.02 0.20 -0.04 1.89 2.17 2otmB1 ILE 106 HG12 0.05 0.01 -0.00 -0.04 1.49 1.51 2otmB1 ILE 106 HG13 0.04 -0.03 -0.14 -0.04 1.21 1.04 2otmB1 ILE 106 HG23 0.07 0.03 -0.11 -0.04 0.93 0.88 2otmB1 ILE 106 HD13 0.03 0.01 0.00 -0.04 0.88 0.88 2otmB1 GLU 107 H 0.12 0.10 -0.09 -0.55 8.60 8.19 2otmB1 GLU 107 HA 0.01 0.27 0.70 -0.75 4.29 4.51 2otmB1 GLU 107 HB2 0.07 -0.03 0.09 -0.04 2.09 2.17 2otmB1 GLU 107 HB3 0.04 -0.02 0.21 -0.04 1.99 2.17 2otmB1 GLU 107 HG2 0.05 -0.07 0.03 -0.04 2.34 2.31 2otmB1 GLU 107 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 2otmB1 HIS 108 H 0.35 0.19 -0.58 -0.55 8.41 7.83 2otmB1 HIS 108 HA 0.03 -0.03 0.35 -0.75 4.63 4.23 2otmB1 HIS 108 HB2 0.02 0.03 -0.05 -0.04 3.26 3.22 2otmB1 HIS 108 HB3 0.04 -0.01 -0.04 -0.04 3.20 3.13 2otmB1 HIS 108 HD2 0.02 0.04 -0.23 -0.04 6.97 6.75 2otmB1 HIS 108 HE1 0.01 0.03 0.01 -0.04 7.75 7.76 2otmB1 PRO 109 HA -0.10 0.10 0.54 -0.51 4.44 4.47 2otmB1 PRO 109 HB2 -0.10 0.02 -0.08 -0.04 2.28 2.08 2otmB1 PRO 109 HB3 -0.12 0.09 0.03 -0.04 2.02 1.97 2otmB1 PRO 109 HG2 -0.22 0.10 0.03 -0.04 2.03 1.89 2otmB1 PRO 109 HG3 -0.38 0.08 -0.00 -0.04 2.03 1.69 2otmB1 PRO 109 HD2 -0.23 0.11 -0.07 -0.04 3.68 3.45 2otmB1 PRO 109 HD3 -1.16 0.07 -0.05 -0.04 3.65 2.47 2otmB1 LYS 110 H -0.01 0.30 -0.37 -0.55 8.42 7.78 2otmB1 LYS 110 HA 0.05 0.10 0.47 -0.75 4.32 4.18 2otmB1 LYS 110 HB2 0.05 0.13 0.13 -0.04 1.87 2.14 2otmB1 LYS 110 HB3 0.06 -0.03 0.00 -0.04 1.79 1.79 2otmB1 ALA 111 H 0.06 0.22 -0.13 -0.55 8.40 8.00 2otmB1 ALA 111 HA 0.12 0.02 0.36 -0.75 4.34 4.08 2otmB1 ALA 111 HB3 0.05 0.02 -0.04 -0.04 1.41 1.39 2otmB1 LEU 112 H 0.01 0.56 -0.13 -0.55 8.37 8.26 2otmB1 LEU 112 HA -0.06 0.01 0.37 -0.75 4.35 3.92 2otmB1 LEU 112 HB2 0.00 0.02 0.04 -0.04 1.64 1.67 2otmB1 LEU 112 HB3 -0.02 0.11 0.05 -0.04 1.64 1.73 2otmB1 LEU 112 HG -0.02 -0.05 -0.01 -0.04 1.64 1.52 2otmB1 LEU 112 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.86 2otmB1 LEU 112 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.82 2otmB1 ASP 113 H 0.01 0.38 -0.48 -0.55 8.40 7.75 2otmB1 ASP 113 HA 0.00 -0.02 0.52 -0.75 4.63 4.38 2otmB1 ASP 113 HB2 0.17 0.31 0.11 -0.04 2.71 3.26 2otmB1 ASP 113 HB3 0.17 -0.06 0.02 -0.04 2.70 2.79 2otmB1 GLY 114 H -0.38 0.57 -0.32 -0.55 8.43 7.75 2otmB1 GLY 114 HA2 -1.68 0.01 0.46 -0.51 4.01 2.29 2otmB1 GLY 114 HA3 -0.89 0.24 0.35 -0.51 4.01 3.20 2otmB1 ALA 115 H -0.20 0.27 -0.28 -0.55 8.40 7.65 2otmB1 ALA 115 HA -0.12 0.11 0.51 -0.75 4.34 4.09 2otmB1 ALA 115 HB3 -0.09 0.04 0.03 -0.04 1.41 1.35 2otmB1 SER 116 H -0.04 0.40 0.03 -0.55 8.46 8.31 2otmB1 SER 116 HA 0.05 0.08 0.34 -0.75 4.49 4.21 2otmB1 SER 116 HB2 0.08 -0.03 0.13 -0.04 3.95 4.09 2otmB1 SER 116 HB3 0.21 0.01 0.01 -0.04 3.93 4.13 2otmB1 ASP 117 H -0.01 0.71 -0.19 -0.55 8.40 8.36 2otmB1 ASP 117 HA 0.08 0.00 0.31 -0.75 4.63 4.27 2otmB1 ASP 117 HB2 0.05 0.11 0.07 -0.04 2.71 2.90 2otmB1 ASP 117 HB3 0.11 -0.05 -0.03 -0.04 2.70 2.69 2otmB1 LEU 118 H -0.03 0.36 -0.35 -0.55 8.37 7.80 2otmB1 LEU 118 HA 0.03 0.02 0.50 -0.75 4.35 4.15 2otmB1 LEU 118 HB2 -0.02 0.07 0.16 -0.04 1.64 1.80 2otmB1 LEU 118 HB3 -0.02 0.10 0.13 -0.04 1.64 1.82 2otmB1 LEU 118 HG 0.03 -0.05 -0.13 -0.04 1.64 1.45 2otmB1 LEU 118 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 2otmB1 LEU 118 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.78 2otmB1 LEU 119 H 0.03 0.51 -0.18 -0.55 8.37 8.18 2otmB1 LEU 119 HA 0.22 -0.02 0.36 -0.75 4.35 4.15 2otmB1 LEU 119 HB2 0.02 0.16 0.17 -0.04 1.64 1.95 2otmB1 LEU 119 HB3 0.00 0.06 0.07 -0.04 1.64 1.73 2otmB1 LEU 119 HG -0.12 0.15 0.01 -0.04 1.64 1.64 2otmB1 LEU 119 HD13 -0.57 -0.01 -0.08 -0.04 0.93 0.23 2otmB1 LEU 119 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.72 2otmB1 LEU 120 H 0.13 0.43 -0.21 -0.55 8.37 8.17 2otmB1 LEU 120 HA 0.13 0.09 0.38 -0.75 4.35 4.19 2otmB1 LEU 120 HB2 0.08 0.08 0.11 -0.04 1.64 1.87 2otmB1 LEU 120 HB3 0.07 -0.07 -0.04 -0.04 1.64 1.56 2otmB1 LEU 120 HG 0.16 0.16 -0.02 -0.04 1.64 1.90 2otmB1 LEU 120 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 2otmB1 LEU 120 HD23 0.06 -0.03 -0.20 -0.04 0.89 0.68 2otmB1 GLU 121 H 0.07 0.52 -0.14 -0.55 8.60 8.51 2otmB1 GLU 121 HA 0.03 -0.02 0.37 -0.75 4.29 3.92 2otmB1 GLU 121 HB2 0.04 0.02 0.12 -0.04 2.09 2.23 2otmB1 GLU 121 HB3 0.03 0.07 0.20 -0.04 1.99 2.25 2otmB1 GLU 121 HG2 0.00 0.02 -0.21 -0.04 2.34 2.11 2otmB1 GLU 121 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 2otmB1 ILE 122 H 0.05 0.56 -0.21 -0.55 8.25 8.10 2otmB1 ILE 122 HA -0.12 0.07 0.34 -0.75 4.18 3.71 2otmB1 ILE 122 HB -0.06 0.09 0.05 -0.04 1.89 1.93 2otmB1 ILE 122 HG12 -0.01 0.13 0.01 -0.04 1.49 1.58 2otmB1 ILE 122 HG13 -0.04 -0.06 -0.07 -0.04 1.21 1.00 2otmB1 ILE 122 HG23 -0.54 -0.01 -0.10 -0.04 0.93 0.24 2otmB1 ILE 122 HD13 -0.06 -0.01 -0.27 -0.04 0.88 0.50 2otmB1 PHE 123 H 0.20 0.62 -0.02 -0.55 8.34 8.59 2otmB1 PHE 123 HA 0.01 0.15 0.80 -0.75 4.62 4.82 2otmB1 PHE 123 HB2 0.02 0.19 -0.04 -0.04 3.15 3.28 2otmB1 PHE 123 HB3 0.02 -0.10 -0.22 -0.04 3.06 2.72 2otmB1 PHE 123 HD2 0.00 0.10 -0.01 -0.04 7.28 7.33 2otmB1 PHE 123 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.29 2otmB1 PHE 123 HZ -0.02 -0.05 -0.06 -0.04 7.32 7.15 2otmB1 GLY 124 H 0.09 0.39 -0.26 -0.55 8.43 8.10 2otmB1 GLY 124 HA2 0.06 0.18 0.33 -0.51 4.01 4.07 2otmB1 GLY 124 HA3 0.06 -0.02 0.44 -0.51 4.01 3.97 2otmB1 GLU 125 H 0.05 0.16 0.23 -0.55 8.60 8.49 2otmB1 GLU 125 HA 0.05 0.03 0.42 -0.75 4.29 4.03 2otmB1 GLU 125 HB2 0.04 0.04 0.17 -0.04 2.09 2.29 2otmB1 GLU 125 HB3 0.03 0.02 0.08 -0.04 1.99 2.09 2otmB1 GLU 125 HG2 0.03 -0.02 0.10 -0.04 2.34 2.40 2otmB1 GLU 125 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 2otmB1 ALA 126 H 0.10 0.30 -0.13 -0.55 8.40 8.12 2otmB1 ALA 126 HA 0.07 0.10 0.57 -0.75 4.34 4.32 2otmB1 ALA 126 HB3 0.13 0.04 0.05 -0.04 1.41 1.60 2otmB1 GLY 127 H 0.14 0.53 -0.81 -0.55 8.43 7.74 2otmB1 GLY 127 HA2 0.02 0.05 0.60 -0.51 4.01 4.17 2otmB1 GLY 127 HA3 0.18 0.10 0.01 -0.51 4.01 3.79 2otmB1 ARG 128 H 0.08 0.32 -0.26 -0.55 8.46 8.05 2otmB1 ARG 128 HA 0.00 0.00 0.47 -0.75 4.34 4.06 2otmB1 ARG 128 HB2 0.03 0.06 0.15 -0.04 1.90 2.10 2otmB1 ARG 128 HB3 -0.02 0.00 -0.02 -0.04 1.80 1.73 2otmB1 ARG 128 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 2otmB1 ARG 128 HG3 0.04 0.00 0.11 -0.04 1.67 1.78 2otmB1 ARG 128 HD2 0.02 -0.08 0.06 -0.04 3.22 3.17 2otmB1 ARG 128 HD3 0.02 0.04 0.08 -0.04 3.22 3.31 2otmB1 HIS 129 H -0.39 0.18 0.22 -0.55 8.41 7.88 2otmB1 HIS 129 HA 0.02 0.20 0.87 -0.75 4.63 4.96 2otmB1 HIS 129 HB2 -0.03 0.03 -0.29 -0.04 3.26 2.94 2otmB1 HIS 129 HB3 -0.03 0.30 -0.37 -0.04 3.20 3.06 2otmB1 HIS 129 HD2 -0.03 0.07 -0.33 -0.04 6.97 6.64 2otmB1 HIS 129 HE1 -0.00 0.09 0.12 -0.04 7.75 7.91 2otmB1 SER 130 H 0.08 0.45 0.25 -0.55 8.46 8.70 2otmB1 SER 130 HA -0.04 0.08 0.77 -0.75 4.49 4.55 2otmB1 SER 130 HB2 -0.03 -0.03 0.18 -0.04 3.95 4.03 2otmB1 SER 130 HB3 -0.01 -0.02 0.16 -0.04 3.93 4.02 2otmB1 ARG 131 H -0.04 0.24 0.11 -0.55 8.46 8.22 2otmB1 ARG 131 HA -0.01 0.34 0.65 -0.75 4.34 4.56 2otmB1 ARG 131 HB2 0.04 0.10 0.13 -0.04 1.90 2.12 2otmB1 ARG 131 HB3 0.17 0.00 -0.42 -0.04 1.80 1.51 2otmB1 ARG 131 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.51 2otmB1 ARG 131 HG3 -0.08 0.08 -0.10 -0.04 1.67 1.53 2otmB1 ARG 131 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 2otmB1 ARG 131 HD3 0.07 0.00 -0.09 -0.04 3.22 3.16 2otmB1 ILE 133 HA -0.20 0.06 0.41 -0.75 4.18 3.69 2otmB1 ILE 133 HB -0.13 -0.04 -0.01 -0.04 1.89 1.67 2otmB1 ILE 133 HG12 0.15 0.00 -0.22 -0.04 1.49 1.39 2otmB1 ILE 133 HG13 0.05 0.05 0.01 -0.04 1.21 1.28 2otmB1 ILE 133 HG23 -0.13 -0.01 -0.03 -0.04 0.93 0.72 2otmB1 ILE 133 HD13 -0.02 -0.03 -0.20 -0.04 0.88 0.59 2otmB1 TRP 134 H 0.21 0.52 0.41 -0.55 7.97 8.56 2otmB1 TRP 134 HA 0.04 0.17 0.79 -0.75 4.62 4.86 2otmB1 TRP 134 HB2 0.01 -0.07 0.03 -0.04 3.23 3.16 2otmB1 TRP 134 HB3 0.00 0.03 0.04 -0.04 3.23 3.26 2otmB1 TRP 134 HD1 -0.00 -0.03 0.06 -0.04 7.22 7.21 2otmB1 TRP 134 HE1 -0.02 -0.04 -0.03 -0.04 10.20 10.07 2otmB1 TRP 134 HE3 0.01 0.05 -0.27 -0.04 7.59 7.34 2otmB1 TRP 134 HZ2 -0.05 -0.02 -0.08 -0.04 7.44 7.25 2otmB1 TRP 134 HZ3 -0.04 -0.06 -0.25 -0.04 7.13 6.75 2otmB1 TRP 134 HH2 -0.07 -0.00 -0.10 -0.04 7.19 6.97 2otmB1 THR 135 H 0.18 0.22 0.21 -0.55 8.28 8.34 2otmB1 THR 135 HA 0.06 0.35 1.01 -0.75 4.39 5.07 2otmB1 THR 135 HB -0.07 -0.01 0.11 -0.04 4.32 4.31 2otmB1 THR 135 HG23 -0.36 -0.01 -0.08 -0.04 1.22 0.73 2otmB1 ASN 136 H 0.04 0.53 0.22 -0.55 8.53 8.77 2otmB1 ASN 136 HA 0.01 0.23 0.96 -0.75 4.76 5.21 2otmB1 ASN 136 HB2 0.02 0.00 -0.08 -0.04 2.88 2.78 2otmB1 ASN 136 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.75 2otmB1 ASN 136 HD21 -0.11 -0.01 -0.15 -0.04 7.03 6.72 2otmB1 ASN 136 HD22 0.03 0.43 -0.40 -0.04 7.74 7.76 2otmB1 PRO 137 HA 0.01 0.08 0.44 -0.51 4.44 4.47 2otmB1 PRO 137 HB2 0.01 0.02 -0.04 -0.04 2.28 2.22 2otmB1 PRO 137 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2otmB1 PRO 137 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 2otmB1 PRO 137 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2otmB1 PRO 137 HD2 -0.01 0.13 0.21 -0.04 3.68 3.98 2otmB1 PRO 137 HD3 0.00 0.18 0.20 -0.04 3.65 3.99 2otmB1 VAL 138 H 0.01 0.23 -0.23 -0.55 8.24 7.70 2otmB1 VAL 138 HA 0.03 0.23 0.64 -0.75 4.13 4.28 2otmB1 VAL 138 HB 0.01 0.01 -0.00 -0.04 2.12 2.09 2otmB1 VAL 138 HG13 0.02 0.00 -0.02 -0.04 0.97 0.93 2otmB1 VAL 138 HG23 0.01 0.00 -0.20 -0.04 0.95 0.73 2otmB1 PRO 140 HA 0.09 -0.08 0.25 -0.51 4.44 4.18 2otmB1 PRO 140 HB2 0.43 0.02 -0.03 -0.04 2.28 2.67 2otmB1 PRO 140 HB3 0.18 0.01 0.04 -0.04 2.02 2.22 2otmB1 PRO 140 HG2 0.16 0.02 0.01 -0.04 2.03 2.19 2otmB1 PRO 140 HG3 0.10 0.01 0.07 -0.04 2.03 2.17 2otmB1 PRO 140 HD2 0.15 0.02 -0.01 -0.04 3.68 3.80 2otmB1 PRO 140 HD3 0.07 0.07 0.24 -0.04 3.65 3.99 2otmB1 LEU 141 H 0.04 0.17 0.10 -0.55 8.37 8.14 2otmB1 LEU 141 HA -0.00 0.06 0.32 -0.75 4.35 3.97 2otmB1 LEU 141 HB2 -0.11 0.16 -0.03 -0.04 1.64 1.61 2otmB1 LEU 141 HB3 -0.09 0.03 0.16 -0.04 1.64 1.69 2otmB1 LEU 141 HG -0.17 -0.07 -0.24 -0.04 1.64 1.12 2otmB1 LEU 141 HD13 -0.50 0.02 -0.06 -0.04 0.93 0.35 2otmB1 LEU 141 HD23 -0.06 0.01 0.03 -0.04 0.89 0.83 2otmB1 ASN 142 H 0.06 0.01 -0.41 -0.55 8.53 7.65 2otmB1 ASN 142 HA 0.06 0.00 0.21 -0.75 4.76 4.28 2otmB1 ASN 142 HB2 0.04 0.00 -0.10 -0.04 2.88 2.78 2otmB1 ASN 142 HB3 0.05 0.00 0.10 -0.04 2.79 2.89 2otmB1 ASN 142 HD21 0.06 -0.03 -0.14 -0.04 7.03 6.88 2otmB1 ASN 142 HD22 0.05 0.05 -0.07 -0.04 7.74 7.73 2otmB1 SER 143 H 0.12 0.50 -0.27 -0.55 8.46 8.26 2otmB1 SER 143 HA 0.08 0.20 0.57 -0.75 4.49 4.59 2otmB1 SER 143 HB2 0.29 0.03 0.12 -0.04 3.95 4.35 2otmB1 SER 143 HB3 0.20 0.01 0.01 -0.04 3.93 4.11 2otmB1 LEU 144 H 0.06 0.49 0.23 -0.55 8.37 8.60 2otmB1 LEU 144 HA 0.08 0.30 0.68 -0.75 4.35 4.65 2otmB1 LEU 144 HB2 -0.02 -0.08 -0.15 -0.04 1.64 1.35 2otmB1 LEU 144 HB3 -0.10 0.01 0.07 -0.04 1.64 1.58 2otmB1 LEU 144 HG -0.06 0.01 -0.16 -0.04 1.64 1.39 2otmB1 LEU 144 HD13 0.14 -0.02 -0.02 -0.04 0.93 0.99 2otmB1 LEU 144 HD23 -0.37 -0.03 -0.14 -0.04 0.89 0.31 2otmB1 CYS 145 H 0.00 0.17 -0.02 -0.55 8.50 8.10 2otmB1 CYS 145 HA -0.00 0.29 0.91 -0.75 4.58 5.02 2otmB1 CYS 145 HB2 -0.04 0.08 0.08 -0.04 2.97 3.05 2otmB1 CYS 145 HB3 -0.05 -0.06 -0.26 -0.04 2.97 2.55 2otmB1 LEU 146 H -0.03 0.65 0.38 -0.55 8.37 8.83 2otmB1 LEU 146 HA -0.37 0.28 0.74 -0.75 4.35 4.25 2otmB1 LEU 146 HB2 -0.17 -0.01 -0.26 -0.04 1.64 1.17 2otmB1 LEU 146 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.53 2otmB1 LEU 146 HG -0.50 -0.02 -0.10 -0.04 1.64 0.97 2otmB1 LEU 146 HD13 -1.21 0.03 -0.19 -0.04 0.93 -0.48 2otmB1 LEU 146 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 2otmB1 VAL 147 H -0.33 0.57 0.38 -0.55 8.24 8.31 2otmB1 VAL 147 HA 0.03 0.21 1.09 -0.75 4.13 4.71 2otmB1 VAL 147 HB -0.13 0.04 -0.07 -0.04 2.12 1.92 2otmB1 VAL 147 HG13 -0.07 -0.00 -0.21 -0.04 0.97 0.65 2otmB1 VAL 147 HG23 -0.06 -0.01 -0.17 -0.04 0.95 0.66 2otmB1 TYR 148 H 0.21 0.61 0.38 -0.55 8.29 8.93 2otmB1 TYR 148 HA -0.12 0.25 0.84 -0.75 4.56 4.77 2otmB1 TYR 148 HB2 0.11 -0.09 0.11 -0.04 3.06 3.15 2otmB1 TYR 148 HB3 -0.21 0.18 -0.05 -0.04 2.98 2.86 2otmB1 TYR 148 HD2 -0.03 0.28 -0.19 -0.04 7.15 7.16 2otmB1 TYR 148 HE2 -0.10 -0.07 -0.15 -0.04 6.85 6.49 2otmB1 LEU 149 H -0.17 0.30 0.23 -0.55 8.37 8.19 2otmB1 LEU 149 HA -0.04 0.23 1.08 -0.75 4.35 4.87 2otmB1 LEU 149 HB2 -0.15 0.03 0.06 -0.04 1.64 1.54 2otmB1 LEU 149 HB3 -0.16 0.02 0.03 -0.04 1.64 1.49 2otmB1 LEU 149 HG -0.10 -0.08 -0.20 -0.04 1.64 1.22 2otmB1 LEU 149 HD13 -0.10 0.01 -0.13 -0.04 0.93 0.66 2otmB1 LEU 149 HD23 -0.12 0.03 -0.04 -0.04 0.89 0.72 2otmB1 PHE 150 H -0.04 0.48 0.34 -0.55 8.34 8.56 2otmB1 PHE 150 HA -0.16 0.39 0.99 -0.75 4.62 5.09 2otmB1 PHE 150 HB2 -0.77 -0.12 0.14 -0.04 3.15 2.35 2otmB1 PHE 150 HB3 -0.57 -0.03 0.00 -0.04 3.06 2.42 2otmB1 PHE 150 HD2 -0.05 0.04 -0.24 -0.04 7.28 7.00 2otmB1 PHE 150 HE2 0.04 -0.05 -0.21 -0.04 7.38 7.12 2otmB1 PHE 150 HZ -0.00 -0.04 -0.15 -0.04 7.32 7.08 2otmB1 ALA 151 H -0.01 0.78 0.34 -0.55 8.40 8.97 2otmB1 ALA 151 HA -0.05 0.19 1.23 -0.75 4.34 4.95 2otmB1 ALA 151 HB3 -0.08 -0.00 -0.00 -0.04 1.41 1.28 2otmB1 GLU 152 H 0.16 0.71 0.46 -0.55 8.60 9.38 2otmB1 GLU 152 HA 0.15 0.31 1.04 -0.75 4.29 5.03 2otmB1 GLU 152 HB2 0.14 -0.00 0.11 -0.04 2.09 2.29 2otmB1 GLU 152 HB3 0.09 -0.06 0.22 -0.04 1.99 2.20 2otmB1 GLU 152 HG2 0.03 -0.06 -0.06 -0.04 2.34 2.22 2otmB1 GLU 152 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 2otmB1 LEU 153 H 0.06 0.67 0.29 -0.55 8.37 8.84 2otmB1 LEU 153 HA 0.03 0.26 0.81 -0.75 4.35 4.70 2otmB1 LEU 153 HB2 0.03 -0.01 0.11 -0.04 1.64 1.74 2otmB1 LEU 153 HB3 0.02 0.04 0.08 -0.04 1.64 1.73 2otmB1 LEU 153 HG 0.03 -0.01 -0.24 -0.04 1.64 1.38 2otmB1 LEU 153 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.78 2otmB1 LEU 153 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68