============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 6 0.840 -6.540 -35.870 20.111 -99.200 -91.000 TYR 21 0.840 -16.919 -43.873 44.412 -99.200 -91.000 TYR 45 0.840 -20.713 -23.667 45.255 -99.200 -91.000 HIS 51 0.900 -28.220 -41.870 36.724 -99.200 -91.000 PHE 69 1.000 -12.239 -32.891 49.662 -99.200 -91.000 HIS 105 0.900 -17.840 -24.158 15.456 -99.200 -91.000 TYR 117 0.840 -18.935 -50.805 33.067 -99.200 -91.000 PHE 144 1.000 -29.467 -33.275 21.627 -99.200 -91.000 HIS 153 0.900 -23.109 -47.652 36.547 -99.200 -91.000 PHE 175 1.000 -30.551 -44.150 21.292 -99.200 -91.000 PHE 185 1.000 -27.816 -38.662 23.167 -99.200 -91.000 PHE 189 1.000 -18.961 -23.696 27.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r3uA1 MET 42 HA -0.01 -0.06 0.16 -0.75 4.52 3.86 2r3uA1 MET 42 HB2 -0.01 -0.01 -0.09 -0.04 2.15 2.00 2r3uA1 MET 42 HB3 -0.01 -0.04 0.06 -0.04 2.03 2.00 2r3uA1 MET 42 HG2 -0.01 -0.01 0.04 -0.04 2.63 2.61 2r3uA1 MET 42 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 2r3uA1 MET 42 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2r3uA1 THR 43 H -0.02 0.11 0.10 -0.55 8.28 7.93 2r3uA1 THR 43 HA -0.02 0.25 0.97 -0.75 4.39 4.84 2r3uA1 THR 43 HB -0.02 0.08 -0.02 -0.04 4.32 4.31 2r3uA1 THR 43 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.09 2r3uA1 PRO 44 HA -0.03 0.02 0.48 -0.51 4.44 4.40 2r3uA1 PRO 44 HB2 -0.04 0.01 -0.04 -0.04 2.28 2.17 2r3uA1 PRO 44 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 2r3uA1 PRO 44 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 2r3uA1 PRO 44 HG3 -0.02 0.06 0.03 -0.04 2.03 2.07 2r3uA1 PRO 44 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 2r3uA1 PRO 44 HD3 -0.02 0.25 0.27 -0.04 3.65 4.11 2r3uA1 ALA 45 H -0.06 0.09 0.18 -0.55 8.40 8.07 2r3uA1 ALA 45 HA -0.12 0.06 0.50 -0.75 4.34 4.03 2r3uA1 ALA 45 HB3 -0.11 0.00 0.11 -0.04 1.41 1.37 2r3uA1 SER 46 H -0.25 0.24 0.25 -0.55 8.46 8.16 2r3uA1 SER 46 HA -0.24 0.13 0.63 -0.75 4.49 4.25 2r3uA1 SER 46 HB2 -0.08 0.23 -0.44 -0.04 3.95 3.61 2r3uA1 SER 46 HB3 -0.08 0.01 -0.04 -0.04 3.93 3.78 2r3uA1 TYR 47 H -0.03 0.27 0.06 -0.55 8.29 8.04 2r3uA1 TYR 47 HA -0.00 0.20 0.82 -0.75 4.56 4.83 2r3uA1 TYR 47 HB2 0.00 0.06 0.06 -0.04 3.06 3.14 2r3uA1 TYR 47 HB3 -0.00 -0.01 0.14 -0.04 2.98 3.06 2r3uA1 TYR 47 HD2 0.00 0.02 0.00 -0.04 7.15 7.13 2r3uA1 TYR 47 HE2 0.00 0.02 -0.04 -0.04 6.85 6.80 2r3uA1 ASN 48 H 0.01 0.18 -0.28 -0.55 8.53 7.89 2r3uA1 ASN 48 HA 0.04 0.13 0.51 -0.75 4.76 4.68 2r3uA1 ASN 48 HB2 0.00 0.04 0.06 -0.04 2.88 2.94 2r3uA1 ASN 48 HB3 0.00 0.04 0.01 -0.04 2.79 2.81 2r3uA1 ASN 48 HD21 0.01 0.07 -0.01 -0.04 7.03 7.05 2r3uA1 ASN 48 HD22 0.02 -0.03 0.06 -0.04 7.74 7.75 2r3uA1 LEU 49 H 0.04 0.14 -0.15 -0.55 8.37 7.85 2r3uA1 LEU 49 HA 0.02 0.12 0.40 -0.75 4.35 4.14 2r3uA1 LEU 49 HB2 0.02 0.01 0.07 -0.04 1.64 1.70 2r3uA1 LEU 49 HB3 0.04 0.05 0.06 -0.04 1.64 1.74 2r3uA1 LEU 49 HG 0.02 0.03 -0.22 -0.04 1.64 1.43 2r3uA1 LEU 49 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 2r3uA1 LEU 49 HD23 0.01 0.01 0.00 -0.04 0.89 0.88 2r3uA1 ALA 50 H 0.06 0.09 -0.46 -0.55 8.40 7.55 2r3uA1 ALA 50 HA 0.01 0.12 0.23 -0.75 4.34 3.95 2r3uA1 ALA 50 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 2r3uA1 VAL 51 H 0.04 0.26 -0.13 -0.55 8.24 7.86 2r3uA1 VAL 51 HA 0.02 0.02 0.39 -0.75 4.13 3.80 2r3uA1 VAL 51 HB 0.03 0.05 0.16 -0.04 2.12 2.32 2r3uA1 VAL 51 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 2r3uA1 VAL 51 HG23 0.05 0.05 0.02 -0.04 0.95 1.03 2r3uA1 ARG 52 H 0.02 0.44 -0.30 -0.55 8.46 8.07 2r3uA1 ARG 52 HA 0.01 0.06 0.42 -0.75 4.34 4.08 2r3uA1 ARG 52 HB2 0.01 0.06 0.07 -0.04 1.90 2.00 2r3uA1 ARG 52 HB3 0.01 -0.01 -0.02 -0.04 1.80 1.74 2r3uA1 ARG 52 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 2r3uA1 ARG 52 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 2r3uA1 ARG 52 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.08 2r3uA1 ARG 52 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 2r3uA1 ARG 53 H 0.01 0.21 -0.37 -0.55 8.46 7.76 2r3uA1 ARG 53 HA -0.00 0.10 0.61 -0.75 4.34 4.29 2r3uA1 ARG 53 HB2 -0.01 0.02 0.11 -0.04 1.90 1.99 2r3uA1 ARG 53 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 2r3uA1 ARG 53 HG2 -0.00 -0.07 -0.00 -0.04 1.67 1.56 2r3uA1 ARG 53 HG3 0.00 0.14 0.06 -0.04 1.67 1.84 2r3uA1 ARG 53 HD2 0.00 -0.04 -0.21 -0.04 3.22 2.93 2r3uA1 ARG 53 HD3 -0.01 0.05 -0.01 -0.04 3.22 3.21 2r3uA1 ALA 54 H 0.00 0.25 -0.10 -0.55 8.40 8.00 2r3uA1 ALA 54 HA -0.01 0.25 1.05 -0.75 4.34 4.88 2r3uA1 ALA 54 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 2r3uA1 ALA 55 H 0.01 0.38 0.12 -0.55 8.40 8.36 2r3uA1 ALA 55 HA 0.01 -0.03 0.34 -0.75 4.34 3.90 2r3uA1 ALA 55 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 2r3uA1 PRO 56 HA 0.02 -0.02 0.42 -0.51 4.44 4.34 2r3uA1 PRO 56 HB2 0.01 0.08 -0.14 -0.04 2.28 2.18 2r3uA1 PRO 56 HB3 0.01 -0.06 0.04 -0.04 2.02 1.97 2r3uA1 PRO 56 HG2 0.01 0.16 -0.03 -0.04 2.03 2.13 2r3uA1 PRO 56 HG3 0.01 -0.04 -0.02 -0.04 2.03 1.94 2r3uA1 PRO 56 HD2 0.00 0.15 -0.64 -0.04 3.68 3.15 2r3uA1 PRO 56 HD3 0.01 0.14 -0.08 -0.04 3.65 3.68 2r3uA1 ALA 57 H 0.00 0.57 -0.35 -0.55 8.40 8.08 2r3uA1 ALA 57 HA -0.00 0.19 0.62 -0.75 4.34 4.39 2r3uA1 ALA 57 HB3 -0.00 0.02 -0.23 -0.04 1.41 1.15 2r3uA1 VAL 58 H 0.01 0.44 -0.29 -0.55 8.24 7.85 2r3uA1 VAL 58 HA 0.00 0.21 1.10 -0.75 4.13 4.68 2r3uA1 VAL 58 HB 0.01 0.07 0.16 -0.04 2.12 2.32 2r3uA1 VAL 58 HG13 -0.00 0.02 -0.08 -0.04 0.97 0.86 2r3uA1 VAL 58 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 2r3uA1 VAL 59 H 0.00 0.44 0.23 -0.55 8.24 8.37 2r3uA1 VAL 59 HA 0.03 0.23 0.82 -0.75 4.13 4.46 2r3uA1 VAL 59 HB 0.05 -0.02 -0.21 -0.04 2.12 1.90 2r3uA1 VAL 59 HG13 0.00 0.00 -0.26 -0.04 0.97 0.68 2r3uA1 VAL 59 HG23 0.01 -0.01 -0.32 -0.04 0.95 0.59 2r3uA1 ASN 60 H 0.08 0.69 0.28 -0.55 8.53 9.04 2r3uA1 ASN 60 HA -0.04 0.18 0.87 -0.75 4.76 5.01 2r3uA1 ASN 60 HB2 0.24 -0.01 0.21 -0.04 2.88 3.28 2r3uA1 ASN 60 HB3 0.05 0.03 0.05 -0.04 2.79 2.87 2r3uA1 ASN 60 HD21 0.07 -0.12 -0.01 -0.04 7.03 6.93 2r3uA1 ASN 60 HD22 0.15 0.01 -0.01 -0.04 7.74 7.85 2r3uA1 VAL 61 H -0.16 0.57 0.07 -0.55 8.24 8.17 2r3uA1 VAL 61 HA 0.08 0.32 1.01 -0.75 4.13 4.78 2r3uA1 VAL 61 HB -0.10 -0.11 -0.29 -0.04 2.12 1.58 2r3uA1 VAL 61 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.59 2r3uA1 VAL 61 HG23 -0.01 -0.00 -0.44 -0.04 0.95 0.46 2r3uA1 TYR 62 H 0.18 0.45 0.29 -0.55 8.29 8.66 2r3uA1 TYR 62 HA -0.02 0.17 1.08 -0.75 4.56 5.04 2r3uA1 TYR 62 HB2 0.01 -0.07 0.08 -0.04 3.06 3.04 2r3uA1 TYR 62 HB3 0.00 -0.01 -0.05 -0.04 2.98 2.88 2r3uA1 TYR 62 HD2 0.01 0.10 -0.18 -0.04 7.15 7.04 2r3uA1 TYR 62 HE2 0.01 0.01 -0.12 -0.04 6.85 6.71 2r3uA1 ASN 63 H 0.06 0.67 0.35 -0.55 8.53 9.06 2r3uA1 ASN 63 HA 0.04 0.19 1.06 -0.75 4.76 5.29 2r3uA1 ASN 63 HB2 -0.02 0.26 0.10 -0.04 2.88 3.18 2r3uA1 ASN 63 HB3 0.00 -0.22 0.34 -0.04 2.79 2.88 2r3uA1 ASN 63 HD21 0.00 0.22 -0.47 -0.04 7.03 6.74 2r3uA1 ASN 63 HD22 -0.02 0.07 -0.18 -0.04 7.74 7.57 2r3uA1 ARG 64 H 0.05 0.69 0.32 -0.55 8.46 8.96 2r3uA1 ARG 64 HA 0.04 0.39 1.10 -0.75 4.34 5.12 2r3uA1 ARG 64 HB2 0.03 -0.05 0.06 -0.04 1.90 1.90 2r3uA1 ARG 64 HB3 0.02 -0.03 -0.11 -0.04 1.80 1.64 2r3uA1 ARG 64 HG2 0.07 -0.00 -0.38 -0.04 1.67 1.32 2r3uA1 ARG 64 HG3 0.04 0.01 -0.21 -0.04 1.67 1.48 2r3uA1 ARG 64 HD2 0.01 -0.00 -0.28 -0.04 3.22 2.90 2r3uA1 ARG 64 HD3 -0.03 0.02 -0.18 -0.04 3.22 2.99 2r3uA1 GLY 65 H 0.02 0.68 0.42 -0.55 8.43 9.01 2r3uA1 GLY 65 HA2 0.02 0.03 0.98 -0.51 4.01 4.53 2r3uA1 GLY 65 HA3 0.02 0.14 0.35 -0.51 4.01 4.01 2r3uA1 LEU 66 H 0.01 0.11 0.16 -0.55 8.37 8.11 2r3uA1 LEU 66 HA 0.01 -0.02 0.39 -0.75 4.35 3.97 2r3uA1 ASN 67 H 0.01 0.27 0.23 -0.55 8.53 8.50 2r3uA1 ASN 67 HA 0.01 0.23 0.71 -0.75 4.76 4.96 2r3uA1 ASN 67 HB2 0.01 -0.01 -0.01 -0.04 2.88 2.83 2r3uA1 ASN 67 HB3 0.01 0.30 0.21 -0.04 2.79 3.27 2r3uA1 ASN 67 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 2r3uA1 ASN 67 HD22 0.01 0.04 0.04 -0.04 7.74 7.79 2r3uA1 ASN 72 HB2 0.00 0.01 0.04 -0.04 2.88 2.88 2r3uA1 ASN 72 HB3 0.00 0.01 0.03 -0.04 2.79 2.79 2r3uA1 ASN 72 HD21 0.00 0.00 -0.06 -0.04 7.03 6.94 2r3uA1 ASN 72 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 2r3uA1 GLN 73 H 0.00 0.11 0.06 -0.55 8.47 8.10 2r3uA1 GLN 73 HA 0.00 0.16 0.63 -0.75 4.36 4.40 2r3uA1 GLN 73 HB2 0.00 0.11 0.01 -0.04 2.15 2.23 2r3uA1 GLN 73 HB3 0.00 -0.10 0.02 -0.04 2.02 1.90 2r3uA1 GLN 73 HG2 0.01 -0.03 -0.20 -0.04 2.40 2.13 2r3uA1 GLN 73 HG3 0.00 0.09 -0.07 -0.04 2.39 2.37 2r3uA1 GLN 73 HE21 0.01 0.00 -0.02 -0.04 6.97 6.91 2r3uA1 GLN 73 HE22 0.01 0.04 -0.05 -0.04 7.69 7.65 2r3uA1 LEU 74 H 0.00 0.18 0.08 -0.55 8.37 8.08 2r3uA1 LEU 74 HA 0.01 0.22 0.75 -0.75 4.35 4.57 2r3uA1 LEU 74 HB2 0.00 -0.00 0.02 -0.04 1.64 1.62 2r3uA1 LEU 74 HB3 0.01 0.05 -0.16 -0.04 1.64 1.50 2r3uA1 LEU 74 HG 0.01 -0.04 -0.33 -0.04 1.64 1.24 2r3uA1 LEU 74 HD13 0.00 -0.04 -0.19 -0.04 0.93 0.67 2r3uA1 LEU 74 HD23 0.00 0.02 -0.16 -0.04 0.89 0.71 2r3uA1 GLU 75 H 0.02 0.54 0.32 -0.55 8.60 8.93 2r3uA1 GLU 75 HA 0.02 0.14 0.72 -0.75 4.29 4.42 2r3uA1 GLU 75 HB2 0.03 0.03 0.05 -0.04 2.09 2.16 2r3uA1 GLU 75 HB3 0.02 0.04 -0.10 -0.04 1.99 1.91 2r3uA1 GLU 75 HG2 0.02 -0.02 -0.12 -0.04 2.34 2.17 2r3uA1 GLU 75 HG3 0.02 0.02 -0.16 -0.04 2.34 2.18 2r3uA1 ILE 76 H 0.05 0.16 0.12 -0.55 8.25 8.02 2r3uA1 ILE 76 HA 0.07 0.24 0.80 -0.75 4.18 4.53 2r3uA1 ILE 76 HB 0.10 -0.01 0.12 -0.04 1.89 2.05 2r3uA1 ILE 76 HG12 0.18 -0.00 -0.13 -0.04 1.49 1.49 2r3uA1 ILE 76 HG13 0.08 -0.09 -0.04 -0.04 1.21 1.12 2r3uA1 ILE 76 HG23 0.12 -0.01 -0.30 -0.04 0.93 0.70 2r3uA1 ILE 76 HD13 0.24 0.01 -0.05 -0.04 0.88 1.04 2r3uA1 ARG 77 H 0.04 0.58 0.43 -0.55 8.46 8.96 2r3uA1 ARG 77 HA 0.03 0.03 0.50 -0.75 4.34 4.15 2r3uA1 THR 78 H 0.03 0.24 0.26 -0.55 8.28 8.26 2r3uA1 THR 78 HA 0.11 0.18 0.74 -0.75 4.39 4.67 2r3uA1 THR 78 HB -0.03 -0.04 0.04 -0.04 4.32 4.25 2r3uA1 THR 78 HG23 0.16 0.01 -0.04 -0.04 1.22 1.30 2r3uA1 LEU 79 H -0.08 0.22 0.22 -0.55 8.37 8.18 2r3uA1 LEU 79 HA -0.22 0.14 0.91 -0.75 4.35 4.42 2r3uA1 LEU 79 HB2 -0.56 0.22 0.21 -0.04 1.64 1.48 2r3uA1 LEU 79 HB3 -0.21 -0.03 -0.02 -0.04 1.64 1.33 2r3uA1 LEU 79 HG -0.28 -0.06 0.01 -0.04 1.64 1.27 2r3uA1 LEU 79 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.76 2r3uA1 LEU 79 HD23 0.14 -0.03 -0.05 -0.04 0.89 0.91 2r3uA1 GLY 80 H -0.27 0.51 0.18 -0.55 8.43 8.30 2r3uA1 GLY 80 HA2 -0.23 -0.01 0.72 -0.51 4.01 3.97 2r3uA1 GLY 80 HA3 -0.17 -0.01 0.40 -0.51 4.01 3.72 2r3uA1 SER 81 H -0.09 0.64 0.35 -0.55 8.46 8.81 2r3uA1 SER 81 HA -0.07 0.12 0.92 -0.75 4.49 4.71 2r3uA1 SER 81 HB2 -0.04 -0.03 -0.21 -0.04 3.95 3.62 2r3uA1 SER 81 HB3 -0.03 0.11 0.17 -0.04 3.93 4.14 2r3uA1 GLY 82 H -0.02 0.56 0.29 -0.55 8.43 8.71 2r3uA1 GLY 82 HA2 -0.01 0.49 0.85 -0.51 4.01 4.83 2r3uA1 GLY 82 HA3 -0.01 -0.15 0.21 -0.51 4.01 3.55 2r3uA1 VAL 83 H 0.01 0.40 0.35 -0.55 8.24 8.45 2r3uA1 VAL 83 HA 0.00 0.30 1.11 -0.75 4.13 4.79 2r3uA1 VAL 83 HB 0.01 -0.08 0.18 -0.04 2.12 2.19 2r3uA1 VAL 83 HG13 0.00 0.01 -0.16 -0.04 0.97 0.79 2r3uA1 VAL 83 HG23 0.01 0.05 -0.17 -0.04 0.95 0.79 2r3uA1 ILE 84 H -0.01 0.79 0.29 -0.55 8.25 8.77 2r3uA1 ILE 84 HA -0.01 0.00 0.49 -0.75 4.18 3.91 2r3uA1 ILE 84 HB -0.02 0.12 0.28 -0.04 1.89 2.24 2r3uA1 ILE 84 HG12 -0.06 -0.11 -0.10 -0.04 1.49 1.18 2r3uA1 ILE 84 HG13 -0.02 0.08 0.03 -0.04 1.21 1.26 2r3uA1 ILE 84 HG23 -0.04 -0.05 -0.20 -0.04 0.93 0.60 2r3uA1 ILE 84 HD13 -0.04 0.00 -0.02 -0.04 0.88 0.78 2r3uA1 MET 85 H 0.04 0.67 0.52 -0.55 8.47 9.15 2r3uA1 MET 85 HA 0.02 0.10 0.64 -0.75 4.52 4.53 2r3uA1 MET 85 HB2 0.07 -0.01 0.11 -0.04 2.15 2.28 2r3uA1 MET 85 HB3 0.03 -0.06 0.04 -0.04 2.03 2.00 2r3uA1 MET 85 HG2 0.04 0.06 0.07 -0.04 2.63 2.76 2r3uA1 MET 85 HG3 0.03 -0.06 -0.03 -0.04 2.56 2.45 2r3uA1 MET 85 HE3 0.04 -0.02 -0.04 -0.04 2.10 2.04 2r3uA1 ASP 86 H 0.05 0.25 0.18 -0.55 8.40 8.34 2r3uA1 ASP 86 HA 0.02 0.20 0.51 -0.75 4.63 4.60 2r3uA1 ASP 86 HB2 0.04 -0.04 0.13 -0.04 2.71 2.81 2r3uA1 ASP 86 HB3 0.04 0.21 -0.08 -0.04 2.70 2.83 2r3uA1 GLN 87 H 0.01 0.23 0.11 -0.55 8.47 8.28 2r3uA1 GLN 87 HA -0.02 0.10 0.36 -0.75 4.36 4.05 2r3uA1 GLN 87 HB2 0.00 0.02 0.12 -0.04 2.15 2.25 2r3uA1 GLN 87 HB3 -0.01 0.01 0.19 -0.04 2.02 2.18 2r3uA1 GLN 87 HG2 -0.01 0.05 0.10 -0.04 2.40 2.49 2r3uA1 GLN 87 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.35 2r3uA1 GLN 87 HE21 0.00 0.00 0.02 -0.04 6.97 6.96 2r3uA1 GLN 87 HE22 -0.00 -0.03 0.08 -0.04 7.69 7.70 2r3uA1 ARG 88 H 0.03 0.06 -0.64 -0.55 8.46 7.35 2r3uA1 ARG 88 HA -0.04 0.20 0.69 -0.75 4.34 4.44 2r3uA1 ARG 88 HB2 0.17 -0.06 0.01 -0.04 1.90 1.98 2r3uA1 ARG 88 HB3 -0.03 0.06 0.10 -0.04 1.80 1.90 2r3uA1 ARG 88 HG2 0.04 0.06 -0.01 -0.04 1.67 1.72 2r3uA1 ARG 88 HG3 0.06 -0.10 -0.09 -0.04 1.67 1.50 2r3uA1 ARG 88 HD2 0.17 0.04 0.00 -0.04 3.22 3.39 2r3uA1 ARG 88 HD3 0.08 0.01 -0.01 -0.04 3.22 3.25 2r3uA1 GLY 89 H -0.08 0.32 -0.02 -0.55 8.43 8.11 2r3uA1 GLY 89 HA2 -0.18 -0.01 0.24 -0.51 4.01 3.55 2r3uA1 GLY 89 HA3 -0.24 0.38 0.80 -0.51 4.01 4.44 2r3uA1 TYR 90 H 0.00 0.01 0.04 -0.55 8.29 7.79 2r3uA1 TYR 90 HA -0.03 0.34 0.83 -0.75 4.56 4.94 2r3uA1 TYR 90 HB2 -0.02 -0.14 0.15 -0.04 3.06 3.01 2r3uA1 TYR 90 HB3 -0.01 0.06 -0.02 -0.04 2.98 2.97 2r3uA1 TYR 90 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 2r3uA1 TYR 90 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 2r3uA1 ILE 91 H 0.09 0.60 0.26 -0.55 8.25 8.65 2r3uA1 ILE 91 HA 0.03 0.26 1.03 -0.75 4.18 4.76 2r3uA1 ILE 91 HB 0.01 -0.10 -0.10 -0.04 1.89 1.65 2r3uA1 ILE 91 HG12 -0.03 0.03 -0.33 -0.04 1.49 1.12 2r3uA1 ILE 91 HG13 -0.05 0.05 -0.51 -0.04 1.21 0.66 2r3uA1 ILE 91 HG23 0.00 0.02 -0.34 -0.04 0.93 0.57 2r3uA1 ILE 91 HD13 -0.07 -0.01 -0.25 -0.04 0.88 0.51 2r3uA1 ILE 92 H 0.02 0.41 0.31 -0.55 8.25 8.45 2r3uA1 ILE 92 HA 0.02 0.24 1.19 -0.75 4.18 4.87 2r3uA1 ILE 92 HB 0.02 0.01 0.24 -0.04 1.89 2.13 2r3uA1 ILE 92 HG12 0.02 0.04 -0.02 -0.04 1.49 1.49 2r3uA1 ILE 92 HG13 0.03 -0.04 -0.13 -0.04 1.21 1.03 2r3uA1 ILE 92 HG23 0.02 0.00 0.00 -0.04 0.93 0.92 2r3uA1 ILE 92 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 2r3uA1 THR 93 H 0.01 0.65 0.37 -0.55 8.28 8.76 2r3uA1 THR 93 HA -0.00 0.40 1.07 -0.75 4.39 5.10 2r3uA1 THR 93 HB -0.01 -0.08 -0.22 -0.04 4.32 3.97 2r3uA1 THR 93 HG23 -0.01 0.03 -0.28 -0.04 1.22 0.92 2r3uA1 ASN 94 H -0.03 0.22 0.17 -0.55 8.53 8.35 2r3uA1 ASN 94 HA 0.03 0.33 0.93 -0.75 4.76 5.30 2r3uA1 ASN 94 HB2 0.01 0.08 -0.13 -0.04 2.88 2.80 2r3uA1 ASN 94 HB3 -0.05 -0.14 -0.00 -0.04 2.79 2.56 2r3uA1 ASN 94 HD21 0.11 -0.03 0.11 -0.04 7.03 7.17 2r3uA1 ASN 94 HD22 0.07 0.14 0.13 -0.04 7.74 8.04 2r3uA1 LYS 95 H 0.04 0.77 0.12 -0.55 8.42 8.79 2r3uA1 LYS 95 HA 0.01 0.06 0.20 -0.75 4.32 3.83 2r3uA1 LYS 95 HB2 0.02 0.10 -0.41 -0.04 1.87 1.55 2r3uA1 LYS 95 HB3 0.04 0.02 -0.06 -0.04 1.79 1.75 2r3uA1 LYS 95 HG2 0.03 -0.02 -0.21 -0.04 1.46 1.21 2r3uA1 LYS 95 HG3 0.02 -0.03 -0.15 -0.04 1.46 1.26 2r3uA1 LYS 95 HD2 0.02 -0.00 -0.21 -0.04 1.69 1.46 2r3uA1 LYS 95 HD3 0.04 0.02 -0.17 -0.04 1.68 1.52 2r3uA1 LYS 95 HE2 0.02 0.01 -0.10 -0.04 2.99 2.88 2r3uA1 LYS 95 HE3 0.02 -0.00 -0.13 -0.04 2.99 2.84 2r3uA1 HIS 96 H 0.14 0.14 -0.13 -0.55 8.41 8.02 2r3uA1 HIS 96 HA 0.00 0.13 0.44 -0.75 4.63 4.45 2r3uA1 HIS 96 HB2 0.00 0.05 0.05 -0.04 3.26 3.33 2r3uA1 HIS 96 HB3 0.00 -0.02 0.07 -0.04 3.20 3.21 2r3uA1 HIS 96 HD2 0.01 0.04 -0.08 -0.04 6.97 6.90 2r3uA1 HIS 96 HE1 -0.02 -0.05 -0.07 -0.04 7.75 7.57 2r3uA1 VAL 97 H -0.22 0.08 -0.61 -0.55 8.24 6.95 2r3uA1 VAL 97 HA -0.47 0.11 0.34 -0.75 4.13 3.35 2r3uA1 VAL 97 HB -0.15 0.15 -0.01 -0.04 2.12 2.06 2r3uA1 VAL 97 HG13 -0.16 -0.01 -0.34 -0.04 0.97 0.42 2r3uA1 VAL 97 HG23 -0.30 0.01 -0.11 -0.04 0.95 0.50 2r3uA1 ILE 98 H -0.07 0.23 -0.36 -0.55 8.25 7.49 2r3uA1 ILE 98 HA -0.03 0.22 0.72 -0.75 4.18 4.34 2r3uA1 ILE 98 HB -0.00 -0.04 0.02 -0.04 1.89 1.83 2r3uA1 ILE 98 HG12 -0.01 -0.08 -0.22 -0.04 1.49 1.15 2r3uA1 ILE 98 HG13 -0.02 0.14 -0.06 -0.04 1.21 1.22 2r3uA1 ILE 98 HG23 -0.02 -0.01 -0.28 -0.04 0.93 0.58 2r3uA1 ILE 98 HD13 0.00 -0.01 -0.35 -0.04 0.88 0.49 2r3uA1 ASN 99 H -0.03 0.18 -0.50 -0.55 8.53 7.63 2r3uA1 ASN 99 HA 0.01 0.01 0.54 -0.75 4.76 4.56 2r3uA1 ASN 99 HB2 0.02 0.11 0.11 -0.04 2.88 3.08 2r3uA1 ASN 99 HB3 0.02 0.02 -0.05 -0.04 2.79 2.74 2r3uA1 ASN 99 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.93 2r3uA1 ASN 99 HD22 0.02 0.03 -0.11 -0.04 7.74 7.64 2r3uA1 ASP 100 H 0.01 0.10 0.13 -0.55 8.40 8.09 2r3uA1 ASP 100 HA 0.01 0.00 0.29 -0.75 4.63 4.18 2r3uA1 ASP 100 HB2 0.01 0.21 -0.11 -0.04 2.71 2.78 2r3uA1 ASP 100 HB3 0.01 -0.02 0.17 -0.04 2.70 2.82 2r3uA1 ALA 101 H 0.01 0.14 -0.10 -0.55 8.40 7.90 2r3uA1 ALA 101 HA 0.01 0.16 0.79 -0.75 4.34 4.55 2r3uA1 ALA 101 HB3 0.01 0.02 -0.18 -0.04 1.41 1.22 2r3uA1 ASP 102 H 0.02 0.32 0.25 -0.55 8.40 8.44 2r3uA1 ASP 102 HA 0.01 0.08 0.60 -0.75 4.63 4.57 2r3uA1 ASP 102 HB2 0.01 0.17 0.28 -0.04 2.71 3.14 2r3uA1 ASP 102 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 2r3uA1 GLN 103 H 0.02 0.46 0.23 -0.55 8.47 8.63 2r3uA1 GLN 103 HA 0.02 0.17 0.81 -0.75 4.36 4.61 2r3uA1 GLN 103 HB2 0.01 -0.05 -0.21 -0.04 2.15 1.86 2r3uA1 GLN 103 HB3 0.02 -0.07 0.00 -0.04 2.02 1.93 2r3uA1 GLN 103 HG2 0.02 0.02 -0.11 -0.04 2.40 2.29 2r3uA1 GLN 103 HG3 0.01 0.07 0.04 -0.04 2.39 2.47 2r3uA1 GLN 103 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.84 2r3uA1 GLN 103 HE22 0.00 0.04 -0.04 -0.04 7.69 7.65 2r3uA1 ILE 104 H 0.03 0.27 0.14 -0.55 8.25 8.14 2r3uA1 ILE 104 HA 0.05 0.33 1.05 -0.75 4.18 4.86 2r3uA1 ILE 104 HB 0.03 0.05 0.10 -0.04 1.89 2.03 2r3uA1 ILE 104 HG12 0.02 0.06 -0.11 -0.04 1.49 1.42 2r3uA1 ILE 104 HG13 0.02 -0.02 -0.23 -0.04 1.21 0.93 2r3uA1 ILE 104 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.67 2r3uA1 ILE 104 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.71 2r3uA1 ILE 105 H 0.11 0.56 0.26 -0.55 8.25 8.62 2r3uA1 ILE 105 HA 0.07 0.27 1.17 -0.75 4.18 4.93 2r3uA1 ILE 105 HB 0.07 -0.06 0.07 -0.04 1.89 1.93 2r3uA1 ILE 105 HG12 0.03 -0.04 -0.24 -0.04 1.49 1.20 2r3uA1 ILE 105 HG13 -0.04 0.00 -0.13 -0.04 1.21 1.00 2r3uA1 ILE 105 HG23 -0.03 0.02 -0.20 -0.04 0.93 0.68 2r3uA1 ILE 105 HD13 0.01 0.03 -0.23 -0.04 0.88 0.65 2r3uA1 VAL 106 H 0.12 0.67 0.25 -0.55 8.24 8.73 2r3uA1 VAL 106 HA 0.13 0.24 0.82 -0.75 4.13 4.57 2r3uA1 VAL 106 HB 0.12 -0.03 -0.04 -0.04 2.12 2.13 2r3uA1 VAL 106 HG13 0.05 -0.02 -0.32 -0.04 0.97 0.64 2r3uA1 VAL 106 HG23 0.04 -0.01 -0.27 -0.04 0.95 0.66 2r3uA1 ALA 107 H 0.16 0.65 0.25 -0.55 8.40 8.92 2r3uA1 ALA 107 HA 0.14 0.21 1.16 -0.75 4.34 5.10 2r3uA1 ALA 107 HB3 0.12 0.00 0.01 -0.04 1.41 1.50 2r3uA1 LEU 108 H 0.17 0.55 0.17 -0.55 8.37 8.71 2r3uA1 LEU 108 HA 0.07 0.12 0.49 -0.75 4.35 4.28 2r3uA1 LEU 108 HB2 0.12 -0.14 0.03 -0.04 1.64 1.60 2r3uA1 LEU 108 HB3 0.07 0.04 0.16 -0.04 1.64 1.87 2r3uA1 LEU 108 HG 0.33 0.01 -0.04 -0.04 1.64 1.90 2r3uA1 LEU 108 HD13 0.02 0.03 -0.01 -0.04 0.93 0.92 2r3uA1 LEU 108 HD23 0.03 -0.03 -0.23 -0.04 0.89 0.63 2r3uA1 GLN 109 H 0.04 0.27 0.19 -0.55 8.47 8.43 2r3uA1 GLN 109 HA 0.04 0.14 0.55 -0.75 4.36 4.34 2r3uA1 GLN 109 HB2 0.03 -0.01 0.10 -0.04 2.15 2.23 2r3uA1 GLN 109 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 2r3uA1 GLN 109 HG2 0.03 0.18 0.14 -0.04 2.40 2.70 2r3uA1 GLN 109 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 2r3uA1 GLN 109 HE21 0.04 -0.14 -0.04 -0.04 6.97 6.79 2r3uA1 GLN 109 HE22 0.03 0.31 0.09 -0.04 7.69 8.08 2r3uA1 ASP 110 H 0.05 0.06 -0.11 -0.55 8.40 7.84 2r3uA1 ASP 110 HA 0.03 0.20 0.55 -0.75 4.63 4.65 2r3uA1 ASP 110 HB2 0.03 0.03 0.18 -0.04 2.71 2.91 2r3uA1 ASP 110 HB3 0.03 0.04 0.09 -0.04 2.70 2.81 2r3uA1 GLY 111 H 0.04 0.31 -0.81 -0.55 8.43 7.43 2r3uA1 GLY 111 HA2 0.01 0.05 0.23 -0.51 4.01 3.80 2r3uA1 GLY 111 HA3 0.01 0.16 0.65 -0.51 4.01 4.31 2r3uA1 ARG 112 H 0.05 0.03 -0.48 -0.55 8.46 7.51 2r3uA1 ARG 112 HA -0.08 0.06 0.39 -0.75 4.34 3.96 2r3uA1 ARG 112 HB2 0.20 -0.08 0.03 -0.04 1.90 2.01 2r3uA1 ARG 112 HB3 0.12 0.01 -0.11 -0.04 1.80 1.79 2r3uA1 ARG 112 HG2 -0.05 0.02 -0.00 -0.04 1.67 1.60 2r3uA1 ARG 112 HG3 0.04 0.06 -0.05 -0.04 1.67 1.68 2r3uA1 ARG 112 HD2 0.30 -0.06 -0.05 -0.04 3.22 3.38 2r3uA1 ARG 112 HD3 0.08 0.01 -0.02 -0.04 3.22 3.26 2r3uA1 VAL 113 H -0.22 0.17 0.21 -0.55 8.24 7.85 2r3uA1 VAL 113 HA 0.05 0.23 1.16 -0.75 4.13 4.82 2r3uA1 VAL 113 HB -0.11 -0.05 0.15 -0.04 2.12 2.07 2r3uA1 VAL 113 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.66 2r3uA1 VAL 113 HG23 -0.04 0.06 -0.11 -0.04 0.95 0.82 2r3uA1 PHE 114 H 0.27 0.90 0.36 -0.55 8.34 9.32 2r3uA1 PHE 114 HA -0.01 0.20 1.06 -0.75 4.62 5.12 2r3uA1 PHE 114 HB2 0.00 -0.03 -0.04 -0.04 3.15 3.04 2r3uA1 PHE 114 HB3 -0.01 0.05 -0.01 -0.04 3.06 3.05 2r3uA1 PHE 114 HD2 -0.01 0.05 -0.17 -0.04 7.28 7.11 2r3uA1 PHE 114 HE2 -0.01 0.03 -0.19 -0.04 7.38 7.17 2r3uA1 PHE 114 HZ -0.01 -0.05 -0.10 -0.04 7.32 7.13 2r3uA1 GLU 115 H 0.12 0.21 0.23 -0.55 8.60 8.61 2r3uA1 GLU 115 HA 0.05 0.20 0.84 -0.75 4.29 4.63 2r3uA1 GLU 115 HB2 0.02 -0.02 0.11 -0.04 2.09 2.15 2r3uA1 GLU 115 HB3 0.04 -0.01 0.18 -0.04 1.99 2.15 2r3uA1 GLU 115 HG2 0.02 0.04 0.03 -0.04 2.34 2.40 2r3uA1 GLU 115 HG3 0.02 0.03 0.10 -0.04 2.34 2.45 2r3uA1 ALA 116 H 0.06 0.60 0.26 -0.55 8.40 8.78 2r3uA1 ALA 116 HA 0.04 0.28 1.09 -0.75 4.34 4.99 2r3uA1 ALA 116 HB3 0.03 -0.05 -0.11 -0.04 1.41 1.24 2r3uA1 LEU 117 H 0.00 0.56 0.36 -0.55 8.37 8.75 2r3uA1 LEU 117 HA 0.02 0.14 0.90 -0.75 4.35 4.65 2r3uA1 LEU 117 HB2 0.01 0.02 -0.01 -0.04 1.64 1.62 2r3uA1 LEU 117 HB3 0.00 0.02 0.13 -0.04 1.64 1.75 2r3uA1 LEU 117 HG 0.01 -0.02 -0.05 -0.04 1.64 1.55 2r3uA1 LEU 117 HD13 0.03 -0.02 -0.55 -0.04 0.93 0.34 2r3uA1 LEU 117 HD23 0.02 -0.05 0.06 -0.04 0.89 0.88 2r3uA1 LEU 118 H 0.02 0.19 0.12 -0.55 8.37 8.15 2r3uA1 LEU 118 HA 0.03 0.07 0.63 -0.75 4.35 4.33 2r3uA1 LEU 118 HB2 0.02 0.02 0.08 -0.04 1.64 1.71 2r3uA1 LEU 118 HB3 0.02 0.03 0.13 -0.04 1.64 1.77 2r3uA1 LEU 118 HG 0.01 -0.01 -0.10 -0.04 1.64 1.51 2r3uA1 LEU 118 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 2r3uA1 LEU 118 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68 2r3uA1 VAL 119 H 0.05 0.60 0.40 -0.55 8.24 8.74 2r3uA1 VAL 119 HA 0.05 0.08 0.58 -0.75 4.13 4.08 2r3uA1 VAL 119 HB 0.11 -0.03 0.00 -0.04 2.12 2.16 2r3uA1 VAL 119 HG13 0.16 0.05 -0.19 -0.04 0.97 0.94 2r3uA1 VAL 119 HG23 0.05 0.02 -0.23 -0.04 0.95 0.75 2r3uA1 GLY 120 H 0.03 0.15 0.08 -0.55 8.43 8.14 2r3uA1 GLY 120 HA2 0.01 -0.00 0.31 -0.51 4.01 3.82 2r3uA1 GLY 120 HA3 0.01 0.22 0.58 -0.51 4.01 4.31 2r3uA1 SER 121 H 0.01 0.20 0.19 -0.55 8.46 8.32 2r3uA1 SER 121 HA 0.01 0.14 1.08 -0.75 4.49 4.97 2r3uA1 SER 121 HB2 0.01 0.13 0.09 -0.04 3.95 4.14 2r3uA1 SER 121 HB3 0.01 -0.06 -0.07 -0.04 3.93 3.77 2r3uA1 ASP 122 H 0.01 1.12 0.36 -0.55 8.40 9.34 2r3uA1 ASP 122 HA 0.00 0.17 0.98 -0.75 4.63 5.02 2r3uA1 ASP 122 HB2 -0.00 0.14 -0.10 -0.04 2.71 2.71 2r3uA1 ASP 122 HB3 0.00 -0.06 0.12 -0.04 2.70 2.72 2r3uA1 SER 123 H 0.00 0.22 0.15 -0.55 8.46 8.29 2r3uA1 SER 123 HA 0.01 0.12 0.51 -0.75 4.49 4.37 2r3uA1 SER 123 HB2 0.00 0.00 0.17 -0.04 3.95 4.08 2r3uA1 SER 123 HB3 0.00 0.07 -0.05 -0.04 3.93 3.91 2r3uA1 LEU 124 H -0.00 0.10 0.05 -0.55 8.37 7.97 2r3uA1 LEU 124 HA -0.00 0.09 0.36 -0.75 4.35 4.04 2r3uA1 LEU 124 HB2 -0.00 -0.06 0.08 -0.04 1.64 1.62 2r3uA1 LEU 124 HB3 -0.00 0.09 -0.00 -0.04 1.64 1.69 2r3uA1 LEU 124 HG -0.00 -0.06 0.09 -0.04 1.64 1.63 2r3uA1 LEU 124 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 2r3uA1 LEU 124 HD23 -0.00 0.01 0.04 -0.04 0.89 0.90 2r3uA1 THR 125 H 0.00 -0.04 -0.37 -0.55 8.28 7.32 2r3uA1 THR 125 HA 0.01 0.26 0.86 -0.75 4.39 4.76 2r3uA1 THR 125 HB 0.02 0.04 0.07 -0.04 4.32 4.41 2r3uA1 THR 125 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 2r3uA1 ASP 126 H 0.01 0.17 -0.12 -0.55 8.40 7.91 2r3uA1 ASP 126 HA 0.02 0.04 0.42 -0.75 4.63 4.36 2r3uA1 ASP 126 HB2 0.01 0.07 -0.22 -0.04 2.71 2.54 2r3uA1 ASP 126 HB3 0.03 0.19 0.32 -0.04 2.70 3.20 2r3uA1 LEU 127 H 0.02 0.10 0.04 -0.55 8.37 7.98 2r3uA1 LEU 127 HA 0.02 0.31 1.04 -0.75 4.35 4.97 2r3uA1 LEU 127 HB2 0.01 -0.11 0.05 -0.04 1.64 1.55 2r3uA1 LEU 127 HB3 0.01 0.09 0.07 -0.04 1.64 1.77 2r3uA1 LEU 127 HG 0.02 -0.02 -0.15 -0.04 1.64 1.45 2r3uA1 LEU 127 HD13 0.02 -0.00 0.03 -0.04 0.93 0.93 2r3uA1 LEU 127 HD23 0.03 0.04 0.02 -0.04 0.89 0.93 2r3uA1 ALA 128 H 0.01 0.63 0.25 -0.55 8.40 8.74 2r3uA1 ALA 128 HA 0.01 0.11 0.87 -0.75 4.34 4.58 2r3uA1 ALA 128 HB3 0.01 -0.01 -0.31 -0.04 1.41 1.05 2r3uA1 VAL 129 H 0.02 0.71 0.30 -0.55 8.24 8.71 2r3uA1 VAL 129 HA 0.04 0.29 1.28 -0.75 4.13 4.98 2r3uA1 VAL 129 HB 0.02 0.03 0.13 -0.04 2.12 2.26 2r3uA1 VAL 129 HG13 0.08 0.02 -0.09 -0.04 0.97 0.94 2r3uA1 VAL 129 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.76 2r3uA1 LEU 130 H 0.05 0.62 0.30 -0.55 8.37 8.79 2r3uA1 LEU 130 HA 0.04 0.21 0.95 -0.75 4.35 4.79 2r3uA1 LEU 130 HB2 0.02 -0.05 -0.05 -0.04 1.64 1.51 2r3uA1 LEU 130 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 2r3uA1 LEU 130 HG 0.02 -0.05 -0.31 -0.04 1.64 1.26 2r3uA1 LEU 130 HD13 0.01 -0.00 -0.26 -0.04 0.93 0.64 2r3uA1 LEU 130 HD23 0.02 0.01 -0.27 -0.04 0.89 0.61 2r3uA1 LYS 131 H -0.00 0.27 0.29 -0.55 8.42 8.43 2r3uA1 LYS 131 HA -0.16 0.27 0.83 -0.75 4.32 4.51 2r3uA1 LYS 131 HB2 -0.02 0.02 -0.16 -0.04 1.87 1.66 2r3uA1 LYS 131 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.77 2r3uA1 LYS 131 HG2 -0.13 -0.04 -0.08 -0.04 1.46 1.17 2r3uA1 LYS 131 HG3 -0.17 0.02 -0.27 -0.04 1.46 1.00 2r3uA1 LYS 131 HD2 -0.65 0.01 -0.14 -0.04 1.69 0.87 2r3uA1 LYS 131 HD3 -1.20 -0.06 -0.08 -0.04 1.68 0.29 2r3uA1 LYS 131 HE2 -0.62 0.02 0.00 -0.04 2.99 2.35 2r3uA1 LYS 131 HE3 -0.28 -0.09 -0.02 -0.04 2.99 2.56 2r3uA1 ILE 132 H -0.20 0.61 0.33 -0.55 8.25 8.44 2r3uA1 ILE 132 HA -0.05 0.22 1.01 -0.75 4.18 4.61 2r3uA1 ILE 132 HB -0.38 -0.03 -0.02 -0.04 1.89 1.41 2r3uA1 ILE 132 HG12 -0.25 0.21 0.06 -0.04 1.49 1.47 2r3uA1 ILE 132 HG13 -0.37 -0.07 -0.15 -0.04 1.21 0.59 2r3uA1 ILE 132 HG23 -0.10 -0.00 -0.25 -0.04 0.93 0.53 2r3uA1 ILE 132 HD13 -0.77 -0.01 -0.16 -0.04 0.88 -0.10 2r3uA1 ASN 133 H 0.08 0.19 0.09 -0.55 8.53 8.34 2r3uA1 ASN 133 HA -0.04 0.26 0.92 -0.75 4.76 5.14 2r3uA1 ASN 133 HB2 0.07 -0.02 0.21 -0.04 2.88 3.10 2r3uA1 ASN 133 HB3 0.04 0.01 0.08 -0.04 2.79 2.88 2r3uA1 ASN 133 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.96 2r3uA1 ASN 133 HD22 0.02 -0.02 0.02 -0.04 7.74 7.71 2r3uA1 ALA 134 H -0.09 0.28 -0.09 -0.55 8.40 7.96 2r3uA1 ALA 134 HA 0.29 0.11 0.72 -0.75 4.34 4.70 2r3uA1 ALA 134 HB3 -0.13 0.00 -0.10 -0.04 1.41 1.14 2r3uA1 THR 135 H 0.12 0.04 0.19 -0.55 8.28 8.08 2r3uA1 THR 135 HA 0.03 0.27 0.94 -0.75 4.39 4.87 2r3uA1 THR 135 HB 0.04 -0.01 0.06 -0.04 4.32 4.37 2r3uA1 THR 135 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 2r3uA1 GLY 136 H 0.08 -0.04 0.11 -0.55 8.43 8.03 2r3uA1 GLY 136 HA2 0.03 0.17 0.57 -0.51 4.01 4.27 2r3uA1 GLY 136 HA3 0.05 0.02 0.34 -0.51 4.01 3.91 2r3uA1 GLY 137 H 0.03 -0.01 -0.48 -0.55 8.43 7.41 2r3uA1 GLY 137 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 2r3uA1 GLY 137 HA3 0.01 0.23 0.73 -0.51 4.01 4.48 2r3uA1 LEU 138 H -0.01 0.14 0.08 -0.55 8.37 8.03 2r3uA1 LEU 138 HA -0.01 0.28 0.96 -0.75 4.35 4.83 2r3uA1 LEU 138 HB2 -0.04 -0.09 -0.00 -0.04 1.64 1.47 2r3uA1 LEU 138 HB3 -0.05 0.15 -0.19 -0.04 1.64 1.51 2r3uA1 LEU 138 HG -0.07 -0.12 -0.28 -0.04 1.64 1.13 2r3uA1 LEU 138 HD13 -0.17 -0.00 -0.14 -0.04 0.93 0.58 2r3uA1 LEU 138 HD23 -0.15 0.04 -0.10 -0.04 0.89 0.64 2r3uA1 PRO 139 HA 0.00 0.05 0.53 -0.51 4.44 4.50 2r3uA1 PRO 139 HB2 0.00 0.05 -0.22 -0.04 2.28 2.08 2r3uA1 PRO 139 HB3 0.01 0.00 0.01 -0.04 2.02 1.99 2r3uA1 PRO 139 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 2r3uA1 PRO 139 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 2r3uA1 PRO 139 HD2 -0.01 0.01 0.20 -0.04 3.68 3.85 2r3uA1 PRO 139 HD3 0.01 0.18 0.10 -0.04 3.65 3.90 2r3uA1 THR 140 H -0.00 0.13 0.12 -0.55 8.28 7.98 2r3uA1 THR 140 HA -0.01 0.25 0.85 -0.75 4.39 4.73 2r3uA1 THR 140 HB 0.00 0.15 -0.13 -0.04 4.32 4.30 2r3uA1 THR 140 HG23 -0.00 -0.02 -0.34 -0.04 1.22 0.82 2r3uA1 ILE 141 H -0.00 0.41 0.19 -0.55 8.25 8.30 2r3uA1 ILE 141 HA -0.01 0.18 0.64 -0.75 4.18 4.23 2r3uA1 ILE 141 HB -0.01 0.01 0.06 -0.04 1.89 1.92 2r3uA1 ILE 141 HG12 -0.02 -0.14 -0.04 -0.04 1.49 1.25 2r3uA1 ILE 141 HG13 -0.04 0.20 -0.05 -0.04 1.21 1.28 2r3uA1 ILE 141 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2r3uA1 ILE 141 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.83 2r3uA1 PRO 142 HA -0.03 0.01 0.48 -0.51 4.44 4.39 2r3uA1 PRO 142 HB2 -0.06 -0.03 -0.14 -0.04 2.28 2.01 2r3uA1 PRO 142 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.94 2r3uA1 PRO 142 HG2 -0.02 -0.04 -0.05 -0.04 2.03 1.88 2r3uA1 PRO 142 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 2r3uA1 PRO 142 HD2 -0.04 0.13 0.23 -0.04 3.68 3.96 2r3uA1 PRO 142 HD3 -0.02 0.26 0.34 -0.04 3.65 4.20 2r3uA1 ILE 143 H -0.05 0.24 0.25 -0.55 8.25 8.13 2r3uA1 ILE 143 HA -0.20 0.04 1.01 -0.75 4.18 4.28 2r3uA1 ILE 143 HB -0.02 0.02 0.10 -0.04 1.89 1.95 2r3uA1 ILE 143 HG12 -0.08 -0.03 -0.05 -0.04 1.49 1.29 2r3uA1 ILE 143 HG13 -0.04 0.24 -0.48 -0.04 1.21 0.89 2r3uA1 ILE 143 HG23 -0.02 -0.04 -0.17 -0.04 0.93 0.66 2r3uA1 ILE 143 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.85 2r3uA1 ASN 144 H -0.33 0.26 0.03 -0.55 8.53 7.95 2r3uA1 ASN 144 HA -0.04 0.20 0.90 -0.75 4.76 5.07 2r3uA1 ASN 144 HB2 -0.09 0.06 -0.07 -0.04 2.88 2.73 2r3uA1 ASN 144 HB3 -0.12 0.01 -0.05 -0.04 2.79 2.58 2r3uA1 ASN 144 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 2r3uA1 ASN 144 HD22 -0.04 0.01 0.05 -0.04 7.74 7.72 2r3uA1 ALA 145 H 0.05 0.24 -0.01 -0.55 8.40 8.13 2r3uA1 ALA 145 HA 0.39 0.11 0.34 -0.75 4.34 4.42 2r3uA1 ALA 145 HB3 0.09 0.02 0.06 -0.04 1.41 1.54 2r3uA1 ARG 146 H 0.06 -0.02 -0.40 -0.55 8.46 7.54 2r3uA1 ARG 146 HA 0.05 0.17 0.60 -0.75 4.34 4.41 2r3uA1 ARG 146 HB2 0.03 -0.05 -0.01 -0.04 1.90 1.83 2r3uA1 ARG 146 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 2r3uA1 ARG 146 HG2 0.02 0.05 -0.04 -0.04 1.67 1.66 2r3uA1 ARG 146 HG3 0.02 -0.05 -0.04 -0.04 1.67 1.56 2r3uA1 ARG 146 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2r3uA1 ARG 146 HD3 0.02 0.02 -0.00 -0.04 3.22 3.21 2r3uA1 ARG 147 H 0.08 0.23 -0.29 -0.55 8.46 7.92 2r3uA1 ARG 147 HA 0.03 0.03 0.49 -0.75 4.34 4.13 2r3uA1 ARG 147 HB2 -0.02 -0.09 -0.20 -0.04 1.90 1.55 2r3uA1 ARG 147 HB3 -0.02 0.16 -0.36 -0.04 1.80 1.54 2r3uA1 ARG 147 HG2 -0.03 -0.02 0.18 -0.04 1.67 1.76 2r3uA1 ARG 147 HG3 -0.03 0.03 0.03 -0.04 1.67 1.67 2r3uA1 ARG 147 HD2 -0.05 -0.04 1.79 -0.04 3.22 4.88 2r3uA1 ARG 147 HD3 -0.04 -0.06 -0.74 -0.04 3.22 2.34 2r3uA1 VAL 148 H -0.05 0.16 0.18 -0.55 8.24 7.99 2r3uA1 VAL 148 HA -0.00 0.21 0.94 -0.75 4.13 4.52 2r3uA1 VAL 148 HB -0.12 0.05 0.02 -0.04 2.12 2.03 2r3uA1 VAL 148 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.86 2r3uA1 VAL 148 HG23 -0.13 -0.02 0.09 -0.04 0.95 0.86 2r3uA1 PRO 149 HA -0.11 -0.02 0.47 -0.51 4.44 4.26 2r3uA1 PRO 149 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 2r3uA1 PRO 149 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 2r3uA1 PRO 149 HG2 0.10 0.02 0.11 -0.04 2.03 2.22 2r3uA1 PRO 149 HG3 0.12 0.04 0.05 -0.04 2.03 2.21 2r3uA1 PRO 149 HD2 -0.03 0.09 0.22 -0.04 3.68 3.92 2r3uA1 PRO 149 HD3 0.12 0.30 0.22 -0.04 3.65 4.25 2r3uA1 HIS 150 H -0.02 0.10 0.20 -0.55 8.41 8.14 2r3uA1 HIS 150 HA -0.00 0.22 0.92 -0.75 4.63 5.02 2r3uA1 HIS 150 HB2 -0.00 -0.08 0.05 -0.04 3.26 3.18 2r3uA1 HIS 150 HB3 -0.00 0.08 0.02 -0.04 3.20 3.25 2r3uA1 HIS 150 HD2 0.00 -0.07 0.01 -0.04 6.97 6.87 2r3uA1 HIS 150 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 2r3uA1 ILE 151 H 0.09 0.17 0.11 -0.55 8.25 8.07 2r3uA1 ILE 151 HA 0.03 0.07 0.46 -0.75 4.18 3.98 2r3uA1 ILE 151 HB 0.02 -0.02 0.14 -0.04 1.89 1.99 2r3uA1 ILE 151 HG12 0.01 -0.04 -0.20 -0.04 1.49 1.22 2r3uA1 ILE 151 HG13 0.03 -0.03 0.04 -0.04 1.21 1.21 2r3uA1 ILE 151 HG23 0.01 0.04 -0.15 -0.04 0.93 0.79 2r3uA1 ILE 151 HD13 0.00 0.03 0.05 -0.04 0.88 0.92 2r3uA1 GLY 152 H 0.01 0.32 0.32 -0.55 8.43 8.54 2r3uA1 GLY 152 HA2 0.01 0.00 0.32 -0.51 4.01 3.83 2r3uA1 GLY 152 HA3 0.01 0.19 0.83 -0.51 4.01 4.53 2r3uA1 ASP 153 H 0.03 0.45 -0.06 -0.55 8.40 8.28 2r3uA1 ASP 153 HA 0.01 0.02 0.43 -0.75 4.63 4.34 2r3uA1 ASP 153 HB2 0.00 -0.02 0.14 -0.04 2.71 2.80 2r3uA1 ASP 153 HB3 -0.01 0.02 0.01 -0.04 2.70 2.67 2r3uA1 VAL 154 H -0.04 0.08 0.25 -0.55 8.24 7.98 2r3uA1 VAL 154 HA -0.10 0.19 0.62 -0.75 4.13 4.08 2r3uA1 VAL 154 HB -0.21 -0.14 0.18 -0.04 2.12 1.91 2r3uA1 VAL 154 HG13 -0.72 0.02 -0.08 -0.04 0.97 0.16 2r3uA1 VAL 154 HG23 -0.02 0.01 0.10 -0.04 0.95 1.01 2r3uA1 VAL 155 H -0.12 0.65 0.31 -0.55 8.24 8.53 2r3uA1 VAL 155 HA -0.10 0.24 0.95 -0.75 4.13 4.47 2r3uA1 VAL 155 HB -0.05 0.04 -0.36 -0.04 2.12 1.71 2r3uA1 VAL 155 HG13 -0.04 -0.03 -0.46 -0.04 0.97 0.40 2r3uA1 VAL 155 HG23 -0.03 -0.01 -0.31 -0.04 0.95 0.56 2r3uA1 LEU 156 H -0.07 0.86 0.32 -0.55 8.37 8.94 2r3uA1 LEU 156 HA -0.05 0.24 1.15 -0.75 4.35 4.94 2r3uA1 LEU 156 HB2 -0.03 -0.04 0.04 -0.04 1.64 1.57 2r3uA1 LEU 156 HB3 -0.02 0.08 -0.03 -0.04 1.64 1.62 2r3uA1 LEU 156 HG -0.12 -0.03 -0.24 -0.04 1.64 1.21 2r3uA1 LEU 156 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 2r3uA1 LEU 156 HD23 -0.10 0.00 -0.18 -0.04 0.89 0.57 2r3uA1 ALA 157 H -0.02 0.60 0.32 -0.55 8.40 8.76 2r3uA1 ALA 157 HA -0.01 0.25 0.88 -0.75 4.34 4.71 2r3uA1 ALA 157 HB3 -0.00 -0.03 -0.06 -0.04 1.41 1.28 2r3uA1 ILE 158 H -0.00 0.48 0.30 -0.55 8.25 8.48 2r3uA1 ILE 158 HA 0.00 0.32 1.09 -0.75 4.18 4.85 2r3uA1 ILE 158 HB -0.00 -0.10 0.18 -0.04 1.89 1.93 2r3uA1 ILE 158 HG12 0.00 0.03 -0.17 -0.04 1.49 1.31 2r3uA1 ILE 158 HG13 -0.00 -0.03 -0.56 -0.04 1.21 0.58 2r3uA1 ILE 158 HG23 0.01 0.02 -0.06 -0.04 0.93 0.85 2r3uA1 ILE 158 HD13 -0.00 -0.02 -0.18 -0.04 0.88 0.64 2r3uA1 GLY 159 H 0.00 0.54 0.30 -0.55 8.43 8.72 2r3uA1 GLY 159 HA2 -0.02 0.15 0.58 -0.51 4.01 4.21 2r3uA1 GLY 159 HA3 -0.02 -0.05 0.33 -0.51 4.01 3.76 2r3uA1 ASN 160 H -0.07 0.53 -0.04 -0.55 8.53 8.40 2r3uA1 ASN 160 HA -0.00 0.25 0.70 -0.75 4.76 4.96 2r3uA1 ASN 160 HB2 -0.05 0.02 -0.06 -0.04 2.88 2.74 2r3uA1 ASN 160 HB3 -0.13 0.13 0.20 -0.04 2.79 2.95 2r3uA1 ASN 160 HD21 0.06 0.04 -0.03 -0.04 7.03 7.06 2r3uA1 ASN 160 HD22 -0.15 0.08 0.04 -0.04 7.74 7.66 2r3uA1 PRO 161 HA -0.08 0.24 0.30 -0.51 4.44 4.39 2r3uA1 PRO 161 HB2 0.20 0.05 -0.05 -0.04 2.28 2.44 2r3uA1 PRO 161 HB3 0.19 -0.03 -0.10 -0.04 2.02 2.04 2r3uA1 PRO 161 HG2 0.06 0.07 -0.14 -0.04 2.03 1.99 2r3uA1 PRO 161 HG3 0.03 -0.06 -0.21 -0.04 2.03 1.75 2r3uA1 PRO 161 HD2 0.05 0.24 -0.02 -0.04 3.68 3.90 2r3uA1 PRO 161 HD3 0.01 0.14 -0.88 -0.04 3.65 2.88 2r3uA1 TYR 162 H -0.30 0.62 0.32 -0.55 8.29 8.39 2r3uA1 TYR 162 HA 0.15 0.01 0.34 -0.75 4.56 4.31 2r3uA1 TYR 162 HB2 0.05 0.10 -0.08 -0.04 3.06 3.08 2r3uA1 TYR 162 HB3 0.06 0.01 0.17 -0.04 2.98 3.18 2r3uA1 TYR 162 HD2 0.05 -0.00 -0.16 -0.04 7.15 6.99 2r3uA1 TYR 162 HE2 0.03 -0.01 0.00 -0.04 6.85 6.83 2r3uA1 ASN 163 H 0.02 0.41 -0.47 -0.55 8.53 7.94 2r3uA1 ASN 163 HA 0.04 -0.01 0.20 -0.75 4.76 4.23 2r3uA1 ASN 163 HB2 0.08 -0.07 -0.16 -0.04 2.88 2.69 2r3uA1 ASN 163 HB3 0.12 0.16 -0.01 -0.04 2.79 3.02 2r3uA1 ASN 163 HD21 0.18 -0.03 0.00 -0.04 7.03 7.15 2r3uA1 ASN 163 HD22 0.13 0.02 0.01 -0.04 7.74 7.86 2r3uA1 LEU 164 H 0.11 0.62 -0.41 -0.55 8.37 8.14 2r3uA1 LEU 164 HA 0.07 0.04 0.42 -0.75 4.35 4.13 2r3uA1 LEU 164 HB2 0.08 0.08 -0.04 -0.04 1.64 1.71 2r3uA1 LEU 164 HB3 0.05 -0.07 0.07 -0.04 1.64 1.65 2r3uA1 LEU 164 HG 0.14 0.08 -0.07 -0.04 1.64 1.75 2r3uA1 LEU 164 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.84 2r3uA1 LEU 164 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 2r3uA1 GLY 165 H 0.06 -0.10 -0.64 -0.55 8.43 7.20 2r3uA1 GLY 165 HA2 0.06 -0.03 0.22 -0.51 4.01 3.74 2r3uA1 GLY 165 HA3 0.05 0.21 0.70 -0.51 4.01 4.46 2r3uA1 GLN 166 H 0.04 0.08 0.06 -0.55 8.47 8.10 2r3uA1 GLN 166 HA 0.02 0.19 0.36 -0.75 4.36 4.17 2r3uA1 GLN 166 HB2 0.02 0.03 0.05 -0.04 2.15 2.22 2r3uA1 GLN 166 HB3 0.03 -0.05 0.12 -0.04 2.02 2.08 2r3uA1 GLN 166 HG2 0.02 -0.08 -0.26 -0.04 2.40 2.05 2r3uA1 GLN 166 HG3 0.02 0.06 -0.15 -0.04 2.39 2.28 2r3uA1 GLN 166 HE21 0.01 0.36 0.15 -0.04 6.97 7.45 2r3uA1 GLN 166 HE22 0.01 -0.06 -0.06 -0.04 7.69 7.55 2r3uA1 THR 167 H 0.02 0.60 0.43 -0.55 8.28 8.78 2r3uA1 THR 167 HA 0.03 0.17 0.95 -0.75 4.39 4.78 2r3uA1 THR 167 HB 0.03 -0.05 0.04 -0.04 4.32 4.30 2r3uA1 THR 167 HG23 0.04 0.08 -0.15 -0.04 1.22 1.14 2r3uA1 ILE 168 H 0.02 0.21 0.17 -0.55 8.25 8.10 2r3uA1 ILE 168 HA 0.01 0.41 1.13 -0.75 4.18 4.98 2r3uA1 ILE 168 HB 0.03 -0.05 0.09 -0.04 1.89 1.92 2r3uA1 ILE 168 HG12 0.02 -0.04 -0.19 -0.04 1.49 1.24 2r3uA1 ILE 168 HG13 0.02 -0.04 -0.05 -0.04 1.21 1.11 2r3uA1 ILE 168 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 2r3uA1 ILE 168 HD13 0.01 0.05 -0.15 -0.04 0.88 0.76 2r3uA1 THR 169 H 0.01 0.54 0.31 -0.55 8.28 8.59 2r3uA1 THR 169 HA 0.02 0.17 0.95 -0.75 4.39 4.78 2r3uA1 THR 169 HB 0.01 -0.12 0.07 -0.04 4.32 4.24 2r3uA1 THR 169 HG23 0.03 0.01 -0.16 -0.04 1.22 1.05 2r3uA1 GLN 170 H 0.01 0.21 0.23 -0.55 8.47 8.38 2r3uA1 GLN 170 HA -0.04 0.29 1.33 -0.75 4.36 5.18 2r3uA1 GLN 170 HB2 -0.13 0.09 0.09 -0.04 2.15 2.16 2r3uA1 GLN 170 HB3 -0.00 -0.04 -0.13 -0.04 2.02 1.81 2r3uA1 GLN 170 HG2 0.15 -0.03 -0.04 -0.04 2.40 2.44 2r3uA1 GLN 170 HG3 0.05 -0.03 0.08 -0.04 2.39 2.45 2r3uA1 GLN 170 HE21 0.06 -0.01 -0.08 -0.04 6.97 6.90 2r3uA1 GLN 170 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.69 2r3uA1 GLY 171 H -0.07 0.70 0.31 -0.55 8.43 8.83 2r3uA1 GLY 171 HA2 -0.02 0.15 0.47 -0.51 4.01 4.10 2r3uA1 GLY 171 HA3 -0.03 -0.09 0.23 -0.51 4.01 3.61 2r3uA1 ILE 172 H -0.03 0.11 0.19 -0.55 8.25 7.97 2r3uA1 ILE 172 HA -0.05 0.24 0.90 -0.75 4.18 4.52 2r3uA1 ILE 172 HB -0.02 0.00 -0.14 -0.04 1.89 1.70 2r3uA1 ILE 172 HG12 -0.02 -0.07 -0.06 -0.04 1.49 1.30 2r3uA1 ILE 172 HG13 -0.02 -0.06 -0.50 -0.04 1.21 0.59 2r3uA1 ILE 172 HG23 -0.02 -0.01 -0.26 -0.04 0.93 0.59 2r3uA1 ILE 172 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.78 2r3uA1 ILE 173 H -0.01 0.39 0.09 -0.55 8.25 8.17 2r3uA1 ILE 173 HA -0.00 0.15 0.73 -0.75 4.18 4.30 2r3uA1 ILE 173 HB 0.01 -0.08 0.26 -0.04 1.89 2.04 2r3uA1 ILE 173 HG12 -0.00 -0.00 -0.12 -0.04 1.49 1.33 2r3uA1 ILE 173 HG13 -0.01 0.11 -0.04 -0.04 1.21 1.22 2r3uA1 ILE 173 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 2r3uA1 ILE 173 HD13 -0.00 0.02 -0.07 -0.04 0.88 0.78 2r3uA1 SER 174 H -0.01 0.46 0.37 -0.55 8.46 8.74 2r3uA1 SER 174 HA -0.00 0.05 0.48 -0.75 4.49 4.26 2r3uA1 SER 174 HB2 -0.03 -0.04 -0.21 -0.04 3.95 3.64 2r3uA1 SER 174 HB3 -0.02 0.02 -0.08 -0.04 3.93 3.81 2r3uA1 ALA 175 H 0.03 0.35 0.17 -0.55 8.40 8.41 2r3uA1 ALA 175 HA 0.01 0.13 0.49 -0.75 4.34 4.22 2r3uA1 ALA 175 HB3 0.08 0.04 -0.10 -0.04 1.41 1.38 2r3uA1 THR 176 H -0.04 0.32 0.15 -0.55 8.28 8.15 2r3uA1 THR 176 HA -0.24 0.18 0.95 -0.75 4.39 4.53 2r3uA1 THR 176 HB -0.15 0.08 0.09 -0.04 4.32 4.31 2r3uA1 THR 176 HG23 -0.04 -0.01 -0.24 -0.04 1.22 0.89 2r3uA1 GLY 177 H -1.20 0.39 0.17 -0.55 8.43 7.26 2r3uA1 GLY 177 HA2 -0.24 0.27 0.81 -0.51 4.01 4.33 2r3uA1 GLY 177 HA3 -0.39 -0.01 0.32 -0.51 4.01 3.42 2r3uA1 ARG 178 H 0.07 0.30 0.13 -0.55 8.46 8.41 2r3uA1 ARG 178 HA 0.05 -0.09 0.78 -0.75 4.34 4.33 2r3uA1 ARG 178 HB2 -0.04 0.16 -0.34 -0.04 1.90 1.64 2r3uA1 ARG 178 HB3 0.01 0.01 -0.11 -0.04 1.80 1.67 2r3uA1 ARG 178 HG2 0.03 -0.10 -0.68 -0.04 1.67 0.88 2r3uA1 ARG 178 HG3 0.03 -0.01 -0.18 -0.04 1.67 1.47 2r3uA1 ARG 178 HD2 -0.02 0.15 -0.74 -0.04 3.22 2.58 2r3uA1 ARG 178 HD3 -0.00 0.13 -0.22 -0.04 3.22 3.08 2r3uA1 ILE 179 H 0.19 0.20 0.09 -0.55 8.25 8.18 2r3uA1 ILE 179 HA 0.06 0.15 0.84 -0.75 4.18 4.47 2r3uA1 ILE 179 HB 0.02 0.03 0.11 -0.04 1.89 2.01 2r3uA1 ILE 179 HG12 -0.19 0.05 -0.10 -0.04 1.49 1.20 2r3uA1 ILE 179 HG13 0.11 -0.14 -0.21 -0.04 1.21 0.93 2r3uA1 ILE 179 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.76 2r3uA1 ILE 179 HD13 -0.50 0.02 -0.08 -0.04 0.88 0.28 2r3uA1 GLY 180 H 0.02 0.26 0.10 -0.55 8.43 8.26 2r3uA1 GLY 180 HA2 0.00 0.00 0.23 -0.51 4.01 3.74 2r3uA1 GLY 180 HA3 0.01 0.19 0.77 -0.51 4.01 4.47 2r3uA1 LEU 181 H 0.00 0.14 0.10 -0.55 8.37 8.07 2r3uA1 LEU 181 HA 0.00 0.07 0.64 -0.75 4.35 4.31 2r3uA1 LEU 181 HB2 -0.00 -0.00 0.08 -0.04 1.64 1.67 2r3uA1 LEU 181 HB3 -0.00 0.01 0.14 -0.04 1.64 1.75 2r3uA1 LEU 181 HG -0.00 0.02 -0.24 -0.04 1.64 1.38 2r3uA1 LEU 181 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.90 2r3uA1 LEU 181 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 2r3uA1 ASN 182 H 0.00 0.11 0.13 -0.55 8.53 8.23 2r3uA1 ASN 182 HA 0.00 0.04 0.42 -0.75 4.76 4.47 2r3uA1 ASN 182 HB2 -0.00 -0.03 -0.18 -0.04 2.88 2.63 2r3uA1 ASN 182 HB3 -0.00 0.29 0.27 -0.04 2.79 3.31 2r3uA1 ASN 182 HD21 -0.01 0.03 -0.09 -0.04 7.03 6.92 2r3uA1 ASN 182 HD22 -0.00 0.03 -0.05 -0.04 7.74 7.67 2r3uA1 PRO 183 HA 0.01 0.14 0.32 -0.51 4.44 4.40 2r3uA1 PRO 183 HB2 0.01 0.02 0.01 -0.04 2.28 2.27 2r3uA1 PRO 183 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 2r3uA1 PRO 183 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 2r3uA1 PRO 183 HG3 0.02 0.09 0.07 -0.04 2.03 2.16 2r3uA1 PRO 183 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 2r3uA1 PRO 183 HD3 0.01 0.02 0.23 -0.04 3.65 3.86 2r3uA1 THR 184 H -0.00 -0.01 -0.56 -0.55 8.28 7.15 2r3uA1 THR 184 HA -0.01 0.17 0.65 -0.75 4.39 4.44 2r3uA1 THR 184 HB -0.01 -0.03 -0.05 -0.04 4.32 4.20 2r3uA1 THR 184 HG23 -0.01 0.00 0.07 -0.04 1.22 1.24 2r3uA1 GLY 185 H -0.01 0.49 -0.31 -0.55 8.43 8.06 2r3uA1 GLY 185 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 2r3uA1 GLY 185 HA3 -0.01 0.11 0.29 -0.51 4.01 3.89 2r3uA1 ARG 186 H -0.02 0.04 0.08 -0.55 8.46 8.01 2r3uA1 ARG 186 HA -0.04 0.03 0.38 -0.75 4.34 3.96 2r3uA1 GLN 187 H -0.07 0.05 0.14 -0.55 8.47 8.04 2r3uA1 GLN 187 HA -0.13 0.15 0.35 -0.75 4.36 3.98 2r3uA1 GLN 187 HB2 -0.10 0.02 0.11 -0.04 2.15 2.13 2r3uA1 GLN 187 HB3 -0.10 -0.09 0.13 -0.04 2.02 1.93 2r3uA1 GLN 187 HG2 -0.17 -0.02 -0.22 -0.04 2.40 1.95 2r3uA1 GLN 187 HG3 -0.22 -0.00 0.06 -0.04 2.39 2.18 2r3uA1 GLN 187 HE21 -0.08 -0.03 0.00 -0.04 6.97 6.81 2r3uA1 GLN 187 HE22 -0.10 -0.03 -0.06 -0.04 7.69 7.46 2r3uA1 ASN 188 H -0.14 0.54 0.68 -0.55 8.53 9.07 2r3uA1 ASN 188 HA -0.01 0.18 0.99 -0.75 4.76 5.17 2r3uA1 ASN 188 HB2 0.09 -0.18 0.31 -0.04 2.88 3.05 2r3uA1 ASN 188 HB3 0.18 -0.03 0.01 -0.04 2.79 2.91 2r3uA1 ASN 188 HD21 0.02 -0.05 0.05 -0.04 7.03 7.01 2r3uA1 ASN 188 HD22 0.06 0.01 0.13 -0.04 7.74 7.89 2r3uA1 PHE 189 H -0.39 0.27 0.19 -0.55 8.34 7.86 2r3uA1 PHE 189 HA 0.03 0.29 1.02 -0.75 4.62 5.20 2r3uA1 PHE 189 HB2 0.06 0.06 0.12 -0.04 3.15 3.35 2r3uA1 PHE 189 HB3 -0.03 0.02 -0.20 -0.04 3.06 2.81 2r3uA1 PHE 189 HD2 0.09 0.03 -0.42 -0.04 7.28 6.94 2r3uA1 PHE 189 HE2 0.06 0.03 -0.36 -0.04 7.38 7.06 2r3uA1 PHE 189 HZ 0.01 0.06 -0.18 -0.04 7.32 7.17 2r3uA1 LEU 190 H 0.29 0.60 0.38 -0.55 8.37 9.09 2r3uA1 LEU 190 HA 0.00 0.20 0.99 -0.75 4.35 4.79 2r3uA1 LEU 190 HB2 0.10 -0.07 -0.09 -0.04 1.64 1.53 2r3uA1 LEU 190 HB3 0.06 0.03 -0.03 -0.04 1.64 1.65 2r3uA1 LEU 190 HG 0.03 -0.03 -0.25 -0.04 1.64 1.34 2r3uA1 LEU 190 HD13 0.06 -0.01 -0.18 -0.04 0.93 0.76 2r3uA1 LEU 190 HD23 -0.04 0.03 -0.01 -0.04 0.89 0.83 2r3uA1 GLN 191 H 0.12 0.66 0.35 -0.55 8.47 9.06 2r3uA1 GLN 191 HA 0.06 0.36 1.11 -0.75 4.36 5.13 2r3uA1 GLN 191 HB2 0.39 -0.03 -0.12 -0.04 2.15 2.35 2r3uA1 GLN 191 HB3 0.08 -0.17 0.06 -0.04 2.02 1.94 2r3uA1 GLN 191 HG2 -0.28 0.05 0.04 -0.04 2.40 2.17 2r3uA1 GLN 191 HG3 -0.52 0.03 -0.07 -0.04 2.39 1.79 2r3uA1 GLN 191 HE21 0.07 0.03 -0.13 -0.04 6.97 6.90 2r3uA1 GLN 191 HE22 0.31 -0.04 -0.16 -0.04 7.69 7.76 2r3uA1 THR 192 H -0.15 0.80 0.33 -0.55 8.28 8.72 2r3uA1 THR 192 HA -0.04 0.04 1.00 -0.75 4.39 4.64 2r3uA1 THR 192 HB -0.01 0.00 -0.25 -0.04 4.32 4.02 2r3uA1 THR 192 HG23 -0.04 0.04 -0.32 -0.04 1.22 0.86 2r3uA1 ASP 193 H -0.04 0.21 0.23 -0.55 8.40 8.25 2r3uA1 ASP 193 HA -0.06 0.39 0.66 -0.75 4.63 4.87 2r3uA1 ASP 193 HB2 -0.03 -0.02 0.24 -0.04 2.71 2.86 2r3uA1 ASP 193 HB3 -0.04 0.07 0.14 -0.04 2.70 2.83 2r3uA1 ALA 194 H -0.04 0.01 -0.34 -0.55 8.40 7.48 2r3uA1 ALA 194 HA -0.02 0.12 0.07 -0.75 4.34 3.76 2r3uA1 ALA 194 HB3 -0.02 0.01 -0.22 -0.04 1.41 1.14 2r3uA1 SER 195 H 0.00 0.12 0.07 -0.55 8.46 8.10 2r3uA1 SER 195 HA 0.01 -0.03 0.22 -0.75 4.49 3.93 2r3uA1 SER 195 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 2r3uA1 SER 195 HB3 0.03 0.04 -0.08 -0.04 3.93 3.88 2r3uA1 ILE 196 H 0.01 0.16 0.11 -0.55 8.25 7.98 2r3uA1 ILE 196 HA 0.02 0.16 0.80 -0.75 4.18 4.40 2r3uA1 ILE 196 HB 0.00 -0.04 -0.02 -0.04 1.89 1.79 2r3uA1 ILE 196 HG12 -0.01 0.28 -0.33 -0.04 1.49 1.39 2r3uA1 ILE 196 HG13 -0.00 -0.05 -0.19 -0.04 1.21 0.93 2r3uA1 ILE 196 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.64 2r3uA1 ILE 196 HD13 0.00 0.03 -0.17 -0.04 0.88 0.71 2r3uA1 ASN 197 H 0.01 0.23 0.09 -0.55 8.53 8.31 2r3uA1 ASN 197 HA 0.05 0.18 0.68 -0.75 4.76 4.92 2r3uA1 ASN 197 HB2 0.12 -0.00 -0.14 -0.04 2.88 2.82 2r3uA1 ASN 197 HB3 0.13 0.02 0.05 -0.04 2.79 2.95 2r3uA1 ASN 197 HD21 0.10 0.01 -0.24 -0.04 7.03 6.87 2r3uA1 ASN 197 HD22 0.11 -0.04 -0.48 -0.04 7.74 7.29 2r3uA1 HIS 198 H -0.13 0.20 0.16 -0.55 8.41 8.09 2r3uA1 HIS 198 HA -0.12 0.00 0.50 -0.75 4.63 4.26 2r3uA1 HIS 198 HB2 -0.18 0.05 0.19 -0.04 3.26 3.27 2r3uA1 HIS 198 HB3 -0.64 -0.00 0.23 -0.04 3.20 2.74 2r3uA1 HIS 198 HD2 -0.33 -0.09 -0.01 -0.04 6.97 6.49 2r3uA1 HIS 198 HE1 -0.03 -0.00 0.13 -0.04 7.75 7.80 2r3uA1 GLY 199 H -0.39 0.08 0.32 -0.55 8.43 7.89 2r3uA1 GLY 199 HA2 -0.40 0.25 0.31 -0.51 4.01 3.66 2r3uA1 GLY 199 HA3 -0.28 0.24 0.69 -0.51 4.01 4.16 2r3uA1 ASN 200 H -0.12 0.56 0.08 -0.55 8.53 8.51 2r3uA1 ASN 200 HA -0.05 0.02 0.54 -0.75 4.76 4.51 2r3uA1 ASN 200 HB2 -0.03 0.13 0.13 -0.04 2.88 3.07 2r3uA1 ASN 200 HB3 -0.01 0.01 -0.10 -0.04 2.79 2.66 2r3uA1 ASN 200 HD21 0.00 0.09 -0.21 -0.04 7.03 6.88 2r3uA1 ASN 200 HD22 -0.01 0.00 -0.25 -0.04 7.74 7.44 2r3uA1 SER 201 H -0.07 -0.08 -0.00 -0.55 8.46 7.76 2r3uA1 SER 201 HA 0.02 0.23 0.25 -0.75 4.49 4.24 2r3uA1 SER 201 HB2 0.08 -0.00 0.06 -0.04 3.95 4.04 2r3uA1 SER 201 HB3 -0.03 -0.03 0.12 -0.04 3.93 3.94 2r3uA1 GLY 202 H 0.02 0.76 0.24 -0.55 8.43 8.91 2r3uA1 GLY 202 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 2r3uA1 GLY 202 HA3 -0.02 0.15 0.86 -0.51 4.01 4.49 2r3uA1 GLY 203 H -0.01 0.51 -0.13 -0.55 8.43 8.25 2r3uA1 GLY 203 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 2r3uA1 GLY 203 HA3 -0.01 0.20 0.46 -0.51 4.01 4.15 2r3uA1 ALA 204 H -0.00 0.35 0.31 -0.55 8.40 8.51 2r3uA1 ALA 204 HA 0.01 0.32 1.22 -0.75 4.34 5.14 2r3uA1 ALA 204 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 2r3uA1 LEU 205 H 0.01 0.52 0.32 -0.55 8.37 8.67 2r3uA1 LEU 205 HA -0.01 0.29 0.81 -0.75 4.35 4.69 2r3uA1 LEU 205 HB2 0.03 -0.01 -0.12 -0.04 1.64 1.50 2r3uA1 LEU 205 HB3 0.01 -0.10 -0.11 -0.04 1.64 1.40 2r3uA1 LEU 205 HG 0.02 0.00 -0.31 -0.04 1.64 1.31 2r3uA1 LEU 205 HD13 0.02 -0.01 -0.34 -0.04 0.93 0.55 2r3uA1 LEU 205 HD23 -0.01 0.02 -0.32 -0.04 0.89 0.53 2r3uA1 VAL 206 H -0.03 0.64 0.25 -0.55 8.24 8.55 2r3uA1 VAL 206 HA -0.06 0.29 1.07 -0.75 4.13 4.69 2r3uA1 VAL 206 HB -0.05 -0.07 -0.22 -0.04 2.12 1.74 2r3uA1 VAL 206 HG13 -0.04 -0.01 -0.36 -0.04 0.97 0.52 2r3uA1 VAL 206 HG23 -0.03 0.04 -0.12 -0.04 0.95 0.80 2r3uA1 ASN 207 H -0.07 0.33 0.14 -0.55 8.53 8.38 2r3uA1 ASN 207 HA -0.07 0.36 0.76 -0.75 4.76 5.05 2r3uA1 ASN 207 HB2 -0.04 -0.03 0.17 -0.04 2.88 2.94 2r3uA1 ASN 207 HB3 -0.05 0.06 0.02 -0.04 2.79 2.78 2r3uA1 ASN 207 HD21 -0.06 0.02 -0.22 -0.04 7.03 6.73 2r3uA1 ASN 207 HD22 -0.04 0.07 -0.19 -0.04 7.74 7.54 2r3uA1 SER 208 H -0.05 0.25 0.16 -0.55 8.46 8.27 2r3uA1 SER 208 HA -0.00 0.11 0.37 -0.75 4.49 4.21 2r3uA1 SER 208 HB2 0.17 0.01 0.20 -0.04 3.95 4.29 2r3uA1 SER 208 HB3 -0.03 0.04 0.13 -0.04 3.93 4.03 2r3uA1 LEU 209 H -0.02 -0.00 -0.66 -0.55 8.37 7.14 2r3uA1 LEU 209 HA 0.01 0.24 0.76 -0.75 4.35 4.60 2r3uA1 LEU 209 HB2 -0.03 -0.08 -0.03 -0.04 1.64 1.46 2r3uA1 LEU 209 HB3 -0.01 0.07 0.10 -0.04 1.64 1.76 2r3uA1 LEU 209 HG 0.01 -0.11 -0.23 -0.04 1.64 1.26 2r3uA1 LEU 209 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 2r3uA1 LEU 209 HD23 0.01 0.06 -0.06 -0.04 0.89 0.86 2r3uA1 GLY 210 H -0.02 0.46 -0.11 -0.55 8.43 8.21 2r3uA1 GLY 210 HA2 -0.03 0.06 0.28 -0.51 4.01 3.81 2r3uA1 GLY 210 HA3 -0.02 0.15 0.45 -0.51 4.01 4.08 2r3uA1 GLU 211 H -0.06 -0.17 -0.40 -0.55 8.60 7.42 2r3uA1 GLU 211 HA -0.12 0.21 0.33 -0.75 4.29 3.95 2r3uA1 GLU 211 HB2 -0.12 -0.15 0.00 -0.04 2.09 1.78 2r3uA1 GLU 211 HB3 -0.22 0.05 0.05 -0.04 1.99 1.83 2r3uA1 GLU 211 HG2 -0.10 0.04 -0.14 -0.04 2.34 2.10 2r3uA1 GLU 211 HG3 -0.06 0.06 -0.18 -0.04 2.34 2.11 2r3uA1 LEU 212 H -0.23 0.33 0.29 -0.55 8.37 8.21 2r3uA1 LEU 212 HA -0.10 0.13 0.63 -0.75 4.35 4.25 2r3uA1 LEU 212 HB2 -0.10 0.21 0.13 -0.04 1.64 1.84 2r3uA1 LEU 212 HB3 -0.23 -0.11 0.14 -0.04 1.64 1.40 2r3uA1 LEU 212 HG 0.03 -0.14 -0.12 -0.04 1.64 1.36 2r3uA1 LEU 212 HD13 -0.01 0.06 0.07 -0.04 0.93 1.01 2r3uA1 LEU 212 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 2r3uA1 MET 213 H -0.04 0.83 0.53 -0.55 8.47 9.24 2r3uA1 MET 213 HA 0.09 0.12 0.92 -0.75 4.52 4.89 2r3uA1 MET 213 HB2 0.00 0.08 -0.15 -0.04 2.15 2.05 2r3uA1 MET 213 HB3 0.04 -0.07 -0.07 -0.04 2.03 1.90 2r3uA1 MET 213 HG2 -0.07 0.06 -0.21 -0.04 2.63 2.37 2r3uA1 MET 213 HG3 -0.03 -0.04 -0.23 -0.04 2.56 2.22 2r3uA1 MET 213 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.94 2r3uA1 GLY 214 H 0.05 0.28 0.33 -0.55 8.43 8.54 2r3uA1 GLY 214 HA2 0.12 0.17 0.26 -0.51 4.01 4.05 2r3uA1 GLY 214 HA3 0.09 0.00 0.16 -0.51 4.01 3.75 2r3uA1 ILE 215 H 0.07 0.38 0.19 -0.55 8.25 8.34 2r3uA1 ILE 215 HA 0.04 0.42 1.07 -0.75 4.18 4.95 2r3uA1 ILE 215 HB 0.05 -0.11 0.20 -0.04 1.89 1.99 2r3uA1 ILE 215 HG12 0.06 -0.07 -0.06 -0.04 1.49 1.38 2r3uA1 ILE 215 HG13 0.04 -0.02 0.01 -0.04 1.21 1.19 2r3uA1 ILE 215 HG23 0.03 0.08 -0.12 -0.04 0.93 0.88 2r3uA1 ILE 215 HD13 0.04 0.05 -0.12 -0.04 0.88 0.81 2r3uA1 ASN 216 H 0.03 0.29 -0.16 -0.55 8.53 8.14 2r3uA1 ASN 216 HA 0.06 0.08 0.39 -0.75 4.76 4.54 2r3uA1 ASN 216 HB2 0.02 0.03 -0.04 -0.04 2.88 2.84 2r3uA1 ASN 216 HB3 0.03 0.04 -0.13 -0.04 2.79 2.69 2r3uA1 ASN 216 HD21 0.01 0.00 -0.20 -0.04 7.03 6.79 2r3uA1 ASN 216 HD22 0.00 0.04 -0.19 -0.04 7.74 7.55 2r3uA1 THR 217 H 0.10 0.61 0.22 -0.55 8.28 8.66 2r3uA1 THR 217 HA 0.07 0.09 0.86 -0.75 4.39 4.65 2r3uA1 THR 217 HB 0.09 0.07 -0.02 -0.04 4.32 4.41 2r3uA1 THR 217 HG23 0.16 0.11 -0.09 -0.04 1.22 1.36 2r3uA1 LEU 218 H 0.07 0.13 0.14 -0.55 8.37 8.17 2r3uA1 LEU 218 HA 0.05 0.06 0.65 -0.75 4.35 4.35 2r3uA1 LEU 218 HB2 0.03 0.06 0.07 -0.04 1.64 1.75 2r3uA1 LEU 218 HB3 -0.01 0.03 0.12 -0.04 1.64 1.74 2r3uA1 LEU 218 HG -0.04 -0.06 0.03 -0.04 1.64 1.54 2r3uA1 LEU 218 HD13 -0.18 0.02 0.01 -0.04 0.93 0.73 2r3uA1 LEU 218 HD23 -0.23 -0.00 -0.04 -0.04 0.89 0.58 2r3uA1 SER 219 H 0.06 0.06 0.07 -0.55 8.46 8.10 2r3uA1 SER 219 HA 0.10 0.09 0.74 -0.75 4.49 4.67 2r3uA1 SER 219 HB2 0.05 -0.10 -0.02 -0.04 3.95 3.84 2r3uA1 SER 219 HB3 0.06 0.09 0.01 -0.04 3.93 4.05 2r3uA1 PHE 220 H 0.18 0.33 0.21 -0.55 8.34 8.51 2r3uA1 PHE 220 HA 0.12 0.14 0.79 -0.75 4.62 4.92 2r3uA1 PHE 220 HB2 0.13 -0.01 -0.11 -0.04 3.15 3.12 2r3uA1 PHE 220 HB3 0.01 0.02 0.03 -0.04 3.06 3.08 2r3uA1 PHE 220 HD2 0.12 0.00 -0.12 -0.04 7.28 7.25 2r3uA1 PHE 220 HE2 0.03 0.03 -0.07 -0.04 7.38 7.33 2r3uA1 PHE 220 HZ 0.03 0.01 -0.07 -0.04 7.32 7.25 2r3uA1 ASP 221 H -0.73 0.20 -0.00 -0.55 8.40 7.32 2r3uA1 ASP 221 HA -0.18 0.09 0.54 -0.75 4.63 4.32 2r3uA1 LYS 222 H -0.22 0.26 -0.02 -0.55 8.42 7.89 2r3uA1 LYS 222 HA -0.15 0.14 0.35 -0.75 4.32 3.90 2r3uA1 GLU 227 HA 0.01 -0.04 0.28 -0.75 4.29 3.78 2r3uA1 THR 228 H 0.02 0.14 -0.09 -0.55 8.28 7.80 2r3uA1 THR 228 HA 0.01 0.13 0.72 -0.75 4.39 4.49 2r3uA1 THR 228 HB 0.01 -0.02 -0.16 -0.04 4.32 4.11 2r3uA1 THR 228 HG23 0.02 -0.01 0.09 -0.04 1.22 1.27 2r3uA1 PRO 229 HA 0.07 0.01 0.38 -0.51 4.44 4.39 2r3uA1 PRO 229 HB2 0.21 0.02 -0.13 -0.04 2.28 2.34 2r3uA1 PRO 229 HB3 0.23 0.04 0.01 -0.04 2.02 2.26 2r3uA1 PRO 229 HG2 0.07 0.14 -0.15 -0.04 2.03 2.05 2r3uA1 PRO 229 HG3 0.08 0.03 -0.11 -0.04 2.03 1.99 2r3uA1 PRO 229 HD2 0.03 0.15 0.04 -0.04 3.68 3.86 2r3uA1 PRO 229 HD3 0.01 0.27 -0.09 -0.04 3.65 3.80 2r3uA1 GLU 230 H 0.04 0.22 0.20 -0.55 8.60 8.51 2r3uA1 GLU 230 HA 0.03 0.15 0.88 -0.75 4.29 4.59 2r3uA1 GLU 230 HB2 0.02 0.14 -0.08 -0.04 2.09 2.13 2r3uA1 GLU 230 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 2r3uA1 GLU 230 HG2 0.01 0.02 -0.15 -0.04 2.34 2.17 2r3uA1 GLU 230 HG3 0.01 -0.03 0.09 -0.04 2.34 2.38 2r3uA1 GLY 231 H 0.00 0.17 0.13 -0.55 8.43 8.18 2r3uA1 GLY 231 HA2 -0.02 0.10 0.29 -0.51 4.01 3.87 2r3uA1 GLY 231 HA3 -0.02 0.05 0.34 -0.51 4.01 3.87 2r3uA1 ILE 232 H -0.03 0.09 -0.44 -0.55 8.25 7.33 2r3uA1 ILE 232 HA -0.22 0.19 0.93 -0.75 4.18 4.34 2r3uA1 ILE 232 HB -0.01 -0.06 0.03 -0.04 1.89 1.81 2r3uA1 ILE 232 HG12 -0.14 0.02 -0.12 -0.04 1.49 1.21 2r3uA1 ILE 232 HG13 -0.05 0.25 -0.29 -0.04 1.21 1.08 2r3uA1 ILE 232 HG23 -0.49 -0.01 -0.18 -0.04 0.93 0.21 2r3uA1 ILE 232 HD13 -0.09 -0.02 -0.06 -0.04 0.88 0.67 2r3uA1 GLY 233 H -0.34 0.52 0.23 -0.55 8.43 8.31 2r3uA1 GLY 233 HA2 -0.26 0.10 0.82 -0.51 4.01 4.16 2r3uA1 GLY 233 HA3 -0.15 0.05 0.21 -0.51 4.01 3.62 2r3uA1 PHE 234 H 0.07 0.34 0.13 -0.55 8.34 8.32 2r3uA1 PHE 234 HA 0.07 0.31 1.19 -0.75 4.62 5.44 2r3uA1 PHE 234 HB2 0.01 0.01 0.01 -0.04 3.15 3.13 2r3uA1 PHE 234 HB3 0.05 0.02 0.11 -0.04 3.06 3.20 2r3uA1 PHE 234 HD2 0.04 0.13 -0.16 -0.04 7.28 7.24 2r3uA1 PHE 234 HE2 -0.02 -0.01 -0.23 -0.04 7.38 7.09 2r3uA1 PHE 234 HZ -0.35 -0.00 -0.17 -0.04 7.32 6.76 2r3uA1 ALA 235 H 0.29 0.52 0.33 -0.55 8.40 9.00 2r3uA1 ALA 235 HA 0.12 0.22 0.52 -0.75 4.34 4.45 2r3uA1 ALA 235 HB3 0.09 -0.02 -0.42 -0.04 1.41 1.01 2r3uA1 ILE 236 H 0.08 0.41 0.17 -0.55 8.25 8.36 2r3uA1 ILE 236 HA 0.09 0.29 0.93 -0.75 4.18 4.74 2r3uA1 ILE 236 HB 0.05 -0.04 0.23 -0.04 1.89 2.09 2r3uA1 ILE 236 HG12 0.04 0.01 0.07 -0.04 1.49 1.57 2r3uA1 ILE 236 HG13 0.06 0.11 0.13 -0.04 1.21 1.47 2r3uA1 ILE 236 HG23 0.02 0.06 -0.07 -0.04 0.93 0.90 2r3uA1 ILE 236 HD13 0.07 0.00 -0.13 -0.04 0.88 0.79 2r3uA1 PRO 237 HA 0.06 0.26 0.45 -0.51 4.44 4.71 2r3uA1 PRO 237 HB2 -0.09 -0.13 -0.03 -0.04 2.28 1.99 2r3uA1 PRO 237 HB3 -0.08 0.06 0.06 -0.04 2.02 2.02 2r3uA1 PRO 237 HG2 -0.06 0.16 -0.32 -0.04 2.03 1.76 2r3uA1 PRO 237 HG3 -0.03 0.03 -0.22 -0.04 2.03 1.77 2r3uA1 PRO 237 HD2 0.01 0.17 0.11 -0.04 3.68 3.93 2r3uA1 PRO 237 HD3 0.06 0.18 0.16 -0.04 3.65 4.01 2r3uA1 PHE 238 H 0.25 0.44 0.11 -0.55 8.34 8.59 2r3uA1 PHE 238 HA -0.00 0.08 0.38 -0.75 4.62 4.32 2r3uA1 PHE 238 HB2 -0.01 -0.00 -0.13 -0.04 3.15 2.96 2r3uA1 PHE 238 HB3 -0.01 -0.06 -0.51 -0.04 3.06 2.44 2r3uA1 PHE 238 HD2 -0.02 -0.03 -0.06 -0.04 7.28 7.13 2r3uA1 PHE 238 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 2r3uA1 PHE 238 HZ -0.03 0.19 0.01 -0.04 7.32 7.44 2r3uA1 GLN 239 H -0.99 0.17 -0.07 -0.55 8.47 7.03 2r3uA1 GLN 239 HA -0.47 0.08 0.37 -0.75 4.36 3.59 2r3uA1 GLN 239 HB2 -0.42 -0.00 0.01 -0.04 2.15 1.70 2r3uA1 GLN 239 HB3 -0.31 0.03 0.03 -0.04 2.02 1.72 2r3uA1 GLN 239 HG2 -1.84 -0.05 0.07 -0.04 2.40 0.54 2r3uA1 GLN 239 HG3 -0.47 0.06 0.05 -0.04 2.39 1.99 2r3uA1 GLN 239 HE21 0.00 0.17 0.15 -0.04 6.97 7.25 2r3uA1 GLN 239 HE22 -0.09 0.08 0.02 -0.04 7.69 7.66 2r3uA1 LEU 240 H -0.16 0.14 -0.61 -0.55 8.37 7.19 2r3uA1 LEU 240 HA -0.08 0.12 0.62 -0.75 4.35 4.26 2r3uA1 LEU 240 HB2 -0.08 -0.00 0.00 -0.04 1.64 1.52 2r3uA1 LEU 240 HB3 -0.03 0.09 -0.05 -0.04 1.64 1.60 2r3uA1 LEU 240 HG -0.05 0.02 -0.00 -0.04 1.64 1.57 2r3uA1 LEU 240 HD13 -0.01 0.03 0.05 -0.04 0.93 0.96 2r3uA1 LEU 240 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.75 2r3uA1 ALA 241 H -0.02 0.54 -0.04 -0.55 8.40 8.33 2r3uA1 ALA 241 HA 0.01 -0.00 0.36 -0.75 4.34 3.96 2r3uA1 ALA 241 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 2r3uA1 THR 242 H 0.00 0.58 -0.30 -0.55 8.28 8.01 2r3uA1 THR 242 HA 0.01 0.02 0.36 -0.75 4.39 4.02 2r3uA1 THR 242 HB -0.01 0.08 0.08 -0.04 4.32 4.43 2r3uA1 THR 242 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 2r3uA1 LYS 243 H -0.05 0.37 -0.18 -0.55 8.42 8.02 2r3uA1 LYS 243 HA -0.03 0.01 0.34 -0.75 4.32 3.89 2r3uA1 LYS 243 HB2 -0.05 0.07 0.15 -0.04 1.87 2.00 2r3uA1 LYS 243 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.69 2r3uA1 LYS 243 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.38 2r3uA1 LYS 243 HG3 -0.07 0.25 0.17 -0.04 1.46 1.78 2r3uA1 LYS 243 HD2 -0.06 0.00 0.02 -0.04 1.69 1.62 2r3uA1 LYS 243 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 2r3uA1 LYS 243 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.89 2r3uA1 LYS 243 HE3 -0.07 0.03 0.02 -0.04 2.99 2.92 2r3uA1 ILE 244 H -0.02 0.47 -0.47 -0.55 8.25 7.68 2r3uA1 ILE 244 HA -0.02 0.03 0.45 -0.75 4.18 3.88 2r3uA1 ILE 244 HB -0.01 0.19 0.08 -0.04 1.89 2.11 2r3uA1 ILE 244 HG12 -0.01 -0.06 -0.02 -0.04 1.49 1.36 2r3uA1 ILE 244 HG13 -0.02 0.11 -0.02 -0.04 1.21 1.24 2r3uA1 ILE 244 HG23 -0.01 -0.03 -0.21 -0.04 0.93 0.63 2r3uA1 ILE 244 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.74 2r3uA1 MET 245 H -0.02 0.47 -0.08 -0.55 8.47 8.30 2r3uA1 MET 245 HA -0.04 -0.01 0.33 -0.75 4.52 4.04 2r3uA1 MET 245 HB2 -0.02 0.05 0.10 -0.04 2.15 2.24 2r3uA1 MET 245 HB3 -0.04 0.08 0.17 -0.04 2.03 2.20 2r3uA1 MET 245 HG2 -0.16 -0.00 -0.26 -0.04 2.63 2.16 2r3uA1 MET 245 HG3 -0.05 -0.02 -0.06 -0.04 2.56 2.39 2r3uA1 MET 245 HE3 -0.09 0.00 -0.09 -0.04 2.10 1.88 2r3uA1 ASP 246 H -0.05 0.52 -0.09 -0.55 8.40 8.23 2r3uA1 ASP 246 HA -0.11 -0.01 0.24 -0.75 4.63 4.00 2r3uA1 ASP 246 HB2 -0.04 0.09 0.04 -0.04 2.71 2.75 2r3uA1 ASP 246 HB3 -0.05 -0.01 -0.07 -0.04 2.70 2.53 2r3uA1 LYS 247 H -0.04 0.33 -0.46 -0.55 8.42 7.69 2r3uA1 LYS 247 HA -0.03 -0.00 0.33 -0.75 4.32 3.86 2r3uA1 LYS 247 HB2 -0.03 0.03 0.13 -0.04 1.87 1.96 2r3uA1 LYS 247 HB3 -0.03 0.07 0.19 -0.04 1.79 1.98 2r3uA1 LYS 247 HG2 -0.02 -0.00 -0.16 -0.04 1.46 1.24 2r3uA1 LYS 247 HG3 -0.02 0.01 -0.01 -0.04 1.46 1.40 2r3uA1 LYS 247 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2r3uA1 LYS 247 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.62 2r3uA1 LYS 247 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2r3uA1 LYS 247 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2r3uA1 LEU 248 H -0.03 0.59 -0.00 -0.55 8.37 8.38 2r3uA1 LEU 248 HA -0.02 -0.04 0.26 -0.75 4.35 3.81 2r3uA1 LEU 248 HB2 -0.04 0.12 0.09 -0.04 1.64 1.78 2r3uA1 LEU 248 HB3 -0.01 -0.06 -0.15 -0.04 1.64 1.37 2r3uA1 LEU 248 HG -0.02 0.06 -0.05 -0.04 1.64 1.59 2r3uA1 LEU 248 HD13 -0.01 -0.01 -0.29 -0.04 0.93 0.58 2r3uA1 LEU 248 HD23 -0.00 -0.04 -0.31 -0.04 0.89 0.50 2r3uA1 ILE 249 H -0.10 0.68 -0.39 -0.55 8.25 7.89 2r3uA1 ILE 249 HA -0.07 -0.03 0.37 -0.75 4.18 3.70 2r3uA1 ILE 249 HB -0.22 0.11 0.04 -0.04 1.89 1.78 2r3uA1 ILE 249 HG12 -0.48 -0.05 -0.07 -0.04 1.49 0.84 2r3uA1 ILE 249 HG13 -0.24 0.22 -0.09 -0.04 1.21 1.05 2r3uA1 ILE 249 HG23 -0.33 -0.04 0.11 -0.04 0.93 0.63 2r3uA1 ILE 249 HD13 -0.80 -0.05 -0.14 -0.04 0.88 -0.14 2r3uA1 ARG 250 H -0.03 0.41 -1.19 -0.55 8.46 7.09 2r3uA1 ARG 250 HA -0.01 -0.01 0.72 -0.75 4.34 4.29 2r3uA1 ARG 250 HB2 -0.02 0.26 0.22 -0.04 1.90 2.32 2r3uA1 ARG 250 HB3 -0.02 -0.15 0.14 -0.04 1.80 1.73 2r3uA1 ARG 250 HG2 -0.03 -0.02 0.00 -0.04 1.67 1.58 2r3uA1 ARG 250 HG3 -0.05 0.34 -0.26 -0.04 1.67 1.66 2r3uA1 ARG 250 HD2 -0.02 -0.08 0.00 -0.04 3.22 3.08 2r3uA1 ARG 250 HD3 -0.03 -0.08 -0.04 -0.04 3.22 3.03 2r3uA1 ASP 251 H 0.01 0.10 -0.07 -0.55 8.40 7.88 2r3uA1 ASP 251 HA 0.00 0.20 0.71 -0.75 4.63 4.79 2r3uA1 ASP 251 HB2 0.01 -0.05 0.11 -0.04 2.71 2.73 2r3uA1 ASP 251 HB3 0.00 0.14 -0.03 -0.04 2.70 2.77