============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 9 0.900 111.233 71.144 21.302 -99.200 -91.000 TRP 22 1.040 112.228 63.051 13.457 -99.200 -91.000 TRP6 22 1.020 110.967 65.008 13.102 -99.200 -91.000 TYR 50 0.840 105.862 58.742 28.517 -99.200 -91.000 TYR 53 0.840 106.179 69.187 22.126 -99.200 -91.000 PHE 58 1.000 104.972 69.317 5.004 -99.200 -91.000 HIS 67 0.900 94.375 68.055 -3.126 -99.200 -91.000 HIS 72 0.900 103.503 66.379 11.608 -99.200 -91.000 TYR 81 0.840 99.061 45.451 21.296 -99.200 -91.000 TRP 108 1.040 103.565 76.620 -1.954 -99.200 -91.000 TRP6 108 1.020 104.238 74.781 -0.649 -99.200 -91.000 TYR 109 0.840 107.465 80.647 4.056 -99.200 -91.000 TYR 113 0.840 101.660 72.109 17.836 -99.200 -91.000 PHE 118 1.000 98.014 59.646 21.023 -99.200 -91.000 TYR 135 0.840 107.220 71.417 -2.082 -99.200 -91.000 PHE 138 1.000 116.083 71.501 6.724 -99.200 -91.000 TYR 145 0.840 108.079 73.457 17.828 -99.200 -91.000 PHE 146 1.000 108.626 62.830 18.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tunA1 THR 7 HA 0.01 -0.06 0.21 -0.75 4.39 3.80 2tunA1 THR 7 HB 0.02 0.04 0.04 -0.04 4.32 4.38 2tunA1 THR 7 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 2tunA1 PRO 8 HA 0.00 0.05 0.66 -0.51 4.44 4.64 2tunA1 PRO 8 HB2 0.00 -0.02 0.04 -0.04 2.28 2.25 2tunA1 PRO 8 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2tunA1 PRO 8 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2tunA1 PRO 8 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2tunA1 PRO 8 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 2tunA1 PRO 8 HD3 0.01 0.12 0.20 -0.04 3.65 3.93 2tunA1 SER 9 H 0.00 0.08 0.15 -0.55 8.46 8.14 2tunA1 SER 9 HA 0.00 0.04 0.33 -0.75 4.49 4.12 2tunA1 SER 9 HB2 0.00 -0.17 0.18 -0.04 3.95 3.92 2tunA1 SER 9 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 2tunA1 ASP 10 H 0.01 0.11 0.12 -0.55 8.40 8.08 2tunA1 ASP 10 HA 0.02 0.17 0.72 -0.75 4.63 4.79 2tunA1 ASP 10 HB2 0.01 -0.00 0.13 -0.04 2.71 2.81 2tunA1 ASP 10 HB3 0.02 0.03 0.21 -0.04 2.70 2.92 2tunA1 LYS 11 H 0.01 0.25 -0.29 -0.55 8.42 7.84 2tunA1 LYS 11 HA 0.01 0.18 0.78 -0.75 4.32 4.53 2tunA1 LYS 11 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 2tunA1 LYS 11 HB3 0.00 0.07 -0.06 -0.04 1.79 1.76 2tunA1 LYS 11 HG2 -0.03 0.02 -0.07 -0.04 1.46 1.34 2tunA1 LYS 11 HG3 -0.01 -0.15 -0.06 -0.04 1.46 1.20 2tunA1 LYS 11 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2tunA1 LYS 11 HD3 -0.02 0.20 0.01 -0.04 1.68 1.83 2tunA1 LYS 11 HE2 -0.02 -0.06 -0.03 -0.04 2.99 2.84 2tunA1 LYS 11 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2tunA1 PRO 12 HA 0.08 -0.05 0.34 -0.51 4.44 4.31 2tunA1 PRO 12 HB2 0.36 -0.06 0.08 -0.04 2.28 2.62 2tunA1 PRO 12 HB3 0.16 0.08 -0.06 -0.04 2.02 2.15 2tunA1 PRO 12 HG2 0.24 -0.08 0.11 -0.04 2.03 2.26 2tunA1 PRO 12 HG3 0.11 0.24 0.12 -0.04 2.03 2.47 2tunA1 PRO 12 HD2 0.00 -0.02 0.25 -0.04 3.68 3.88 2tunA1 PRO 12 HD3 0.03 0.54 0.53 -0.04 3.65 4.71 2tunA1 VAL 13 H 0.07 0.12 0.36 -0.55 8.24 8.24 2tunA1 VAL 13 HA 0.09 0.43 0.90 -0.75 4.13 4.80 2tunA1 VAL 13 HB 0.09 -0.02 0.13 -0.04 2.12 2.27 2tunA1 VAL 13 HG13 0.05 0.11 -0.02 -0.04 0.97 1.08 2tunA1 VAL 13 HG23 0.06 -0.03 -0.08 -0.04 0.95 0.86 2tunA1 ALA 14 H 0.09 0.31 0.20 -0.55 8.40 8.45 2tunA1 ALA 14 HA 0.09 0.59 0.69 -0.75 4.34 4.96 2tunA1 ALA 14 HB3 0.07 -0.01 -0.05 -0.04 1.41 1.39 2tunA1 HIS 15 H 0.18 0.17 0.33 -0.55 8.41 8.55 2tunA1 HIS 15 HA 0.07 0.45 1.27 -0.75 4.63 5.66 2tunA1 HIS 15 HB2 0.11 -0.05 0.16 -0.04 3.26 3.43 2tunA1 HIS 15 HB3 0.10 0.08 0.33 -0.04 3.20 3.67 2tunA1 HIS 15 HD2 0.19 -0.07 -0.25 -0.04 6.97 6.79 2tunA1 HIS 15 HE1 -0.24 -0.05 -0.08 -0.04 7.75 7.33 2tunA1 VAL 16 H -0.06 0.51 0.36 -0.55 8.24 8.51 2tunA1 VAL 16 HA 0.18 0.18 1.02 -0.75 4.13 4.76 2tunA1 VAL 16 HB 0.21 0.06 -0.18 -0.04 2.12 2.18 2tunA1 VAL 16 HG13 0.10 -0.02 -0.35 -0.04 0.97 0.67 2tunA1 VAL 16 HG23 0.14 0.01 -0.12 -0.04 0.95 0.94 2tunA1 VAL 17 H 0.22 0.63 0.36 -0.55 8.24 8.90 2tunA1 VAL 17 HA 0.29 0.35 0.77 -0.75 4.13 4.79 2tunA1 VAL 17 HB 0.19 -0.04 0.28 -0.04 2.12 2.51 2tunA1 VAL 17 HG13 0.26 0.01 0.00 -0.04 0.97 1.20 2tunA1 VAL 17 HG23 0.13 0.05 -0.07 -0.04 0.95 1.02 2tunA1 ALA 18 H 0.17 0.14 0.16 -0.55 8.40 8.33 2tunA1 ALA 18 HA -0.14 0.25 0.75 -0.75 4.34 4.45 2tunA1 ALA 18 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.33 2tunA1 ASN 19 H -0.13 0.85 0.31 -0.55 8.53 9.02 2tunA1 ASN 19 HA -0.12 0.09 0.53 -0.75 4.76 4.50 2tunA1 ASN 19 HB2 -0.06 0.01 -0.09 -0.04 2.88 2.69 2tunA1 ASN 19 HB3 -0.12 -0.03 0.13 -0.04 2.79 2.72 2tunA1 ASN 19 HD21 -0.07 0.09 -0.09 -0.04 7.03 6.92 2tunA1 ASN 19 HD22 -0.07 -0.04 -0.11 -0.04 7.74 7.49 2tunA1 PRO 20 HA -2.31 0.08 0.34 -0.51 4.44 2.04 2tunA1 PRO 20 HB2 -0.41 -0.01 0.02 -0.04 2.28 1.84 2tunA1 PRO 20 HB3 -0.91 0.03 0.10 -0.04 2.02 1.21 2tunA1 PRO 20 HG2 -0.21 0.01 0.11 -0.04 2.03 1.89 2tunA1 PRO 20 HG3 -0.33 0.10 0.13 -0.04 2.03 1.89 2tunA1 PRO 20 HD2 -0.20 0.01 0.22 -0.04 3.68 3.68 2tunA1 PRO 20 HD3 -0.17 0.61 0.54 -0.04 3.65 4.58 2tunA1 GLN 21 H -0.24 0.11 -0.34 -0.55 8.47 7.46 2tunA1 GLN 21 HA -0.14 0.11 0.69 -0.75 4.36 4.26 2tunA1 GLN 21 HB2 -0.11 -0.01 0.05 -0.04 2.15 2.04 2tunA1 GLN 21 HB3 -0.10 0.01 0.15 -0.04 2.02 2.04 2tunA1 GLN 21 HG2 -0.07 0.01 0.01 -0.04 2.40 2.31 2tunA1 GLN 21 HG3 -0.07 -0.00 0.03 -0.04 2.39 2.31 2tunA1 GLN 21 HE21 -0.04 -0.00 0.02 -0.04 6.97 6.91 2tunA1 GLN 21 HE22 -0.05 0.02 0.08 -0.04 7.69 7.70 2tunA1 ALA 22 H -0.12 0.37 -0.34 -0.55 8.40 7.75 2tunA1 ALA 22 HA -0.06 0.06 0.48 -0.75 4.34 4.07 2tunA1 ALA 22 HB3 -0.09 0.05 0.02 -0.04 1.41 1.36 2tunA1 GLU 23 H -0.04 0.08 0.01 -0.55 8.60 8.11 2tunA1 GLU 23 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 2tunA1 GLU 23 HB2 -0.02 -0.00 0.12 -0.04 2.09 2.14 2tunA1 GLU 23 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 2tunA1 GLU 23 HG2 -0.01 0.06 -0.35 -0.04 2.34 1.99 2tunA1 GLU 23 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 2tunA1 GLY 24 H 0.01 0.09 0.13 -0.55 8.43 8.12 2tunA1 GLY 24 HA2 -0.02 -0.06 0.21 -0.51 4.01 3.64 2tunA1 GLY 24 HA3 -0.02 0.00 0.37 -0.51 4.01 3.86 2tunA1 GLN 25 H -0.02 0.26 -0.10 -0.55 8.47 8.07 2tunA1 GLN 25 HA -0.06 -0.03 0.49 -0.75 4.36 4.01 2tunA1 GLN 25 HB2 -0.04 0.08 0.02 -0.04 2.15 2.17 2tunA1 GLN 25 HB3 -0.05 0.15 -0.19 -0.04 2.02 1.89 2tunA1 GLN 25 HG2 -0.10 -0.08 -0.39 -0.04 2.40 1.80 2tunA1 GLN 25 HG3 -0.10 -0.05 -0.25 -0.04 2.39 1.95 2tunA1 GLN 25 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 2tunA1 GLN 25 HE22 -0.05 0.03 -0.12 -0.04 7.69 7.51 2tunA1 LEU 26 H -0.14 0.16 0.05 -0.55 8.37 7.89 2tunA1 LEU 26 HA -0.33 0.13 0.64 -0.75 4.35 4.03 2tunA1 LEU 26 HB2 -0.25 -0.06 0.04 -0.04 1.64 1.33 2tunA1 LEU 26 HB3 -0.39 0.03 0.20 -0.04 1.64 1.44 2tunA1 LEU 26 HG -0.67 0.01 -0.09 -0.04 1.64 0.85 2tunA1 LEU 26 HD13 -2.07 0.01 -0.32 -0.04 0.93 -1.50 2tunA1 LEU 26 HD23 -0.33 -0.00 -0.10 -0.04 0.89 0.42 2tunA1 GLN 27 H -0.28 0.39 0.14 -0.55 8.47 8.17 2tunA1 GLN 27 HA -0.23 0.06 0.59 -0.75 4.36 4.02 2tunA1 GLN 27 HB2 -0.14 0.09 0.11 -0.04 2.15 2.17 2tunA1 GLN 27 HB3 -0.09 0.01 -0.04 -0.04 2.02 1.86 2tunA1 GLN 27 HG2 -0.10 -0.02 -0.18 -0.04 2.40 2.05 2tunA1 GLN 27 HG3 -0.08 0.04 -0.05 -0.04 2.39 2.26 2tunA1 GLN 27 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.95 2tunA1 GLN 27 HE22 -0.05 -0.03 0.09 -0.04 7.69 7.67 2tunA1 TRP 28 H -0.05 0.14 0.17 -0.55 7.97 7.69 2tunA1 TRP 28 HA 0.00 0.28 0.71 -0.75 4.62 4.86 2tunA1 TRP 28 HB2 -0.09 -0.00 0.16 -0.04 3.23 3.26 2tunA1 TRP 28 HB3 -0.04 -0.00 -0.05 -0.04 3.23 3.10 2tunA1 TRP 28 HD1 -0.13 -0.15 0.11 -0.04 7.22 7.01 2tunA1 TRP 28 HE1 -0.08 0.29 0.16 -0.04 10.20 10.52 2tunA1 TRP 28 HE3 0.03 0.11 -0.43 -0.04 7.59 7.26 2tunA1 TRP 28 HZ2 0.05 0.04 -0.30 -0.04 7.44 7.19 2tunA1 TRP 28 HZ3 0.03 -0.03 -0.30 -0.04 7.13 6.79 2tunA1 TRP 28 HH2 0.02 -0.01 -0.16 -0.04 7.19 7.00 2tunA1 LEU 29 H 0.20 0.92 0.31 -0.55 8.37 9.25 2tunA1 LEU 29 HA 0.10 0.11 0.92 -0.75 4.35 4.73 2tunA1 LEU 29 HB2 0.04 0.01 -0.14 -0.04 1.64 1.51 2tunA1 LEU 29 HB3 0.05 0.12 -0.12 -0.04 1.64 1.66 2tunA1 LEU 29 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 2tunA1 LEU 29 HD13 0.03 0.01 0.01 -0.04 0.93 0.95 2tunA1 LEU 29 HD23 -0.00 0.06 -0.36 -0.04 0.89 0.54 2tunA1 ASN 30 H 0.07 0.14 0.10 -0.55 8.53 8.30 2tunA1 ASN 30 HA 0.11 0.16 0.69 -0.75 4.76 4.97 2tunA1 ASN 30 HB2 0.07 -0.13 0.17 -0.04 2.88 2.94 2tunA1 ASN 30 HB3 0.08 0.08 -0.01 -0.04 2.79 2.91 2tunA1 ASN 30 HD21 0.04 0.05 0.00 -0.04 7.03 7.07 2tunA1 ASN 30 HD22 0.04 -0.04 0.02 -0.04 7.74 7.72 2tunA1 ARG 31 H 0.06 0.18 0.14 -0.55 8.46 8.29 2tunA1 ARG 31 HA 0.05 0.09 0.35 -0.75 4.34 4.07 2tunA1 ARG 31 HB2 0.03 0.03 0.20 -0.04 1.90 2.11 2tunA1 ARG 31 HB3 0.03 -0.03 0.05 -0.04 1.80 1.81 2tunA1 ARG 31 HG2 0.03 0.04 0.02 -0.04 1.67 1.71 2tunA1 ARG 31 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 2tunA1 ARG 31 HD2 0.04 0.09 -0.79 -0.04 3.22 2.52 2tunA1 ARG 31 HD3 0.02 -0.00 -0.12 -0.04 3.22 3.08 2tunA1 ARG 32 H 0.08 -0.06 -0.49 -0.55 8.46 7.43 2tunA1 ARG 32 HA 0.05 0.19 0.71 -0.75 4.34 4.53 2tunA1 ARG 32 HB2 0.11 0.01 -0.04 -0.04 1.90 1.94 2tunA1 ARG 32 HB3 0.09 -0.12 0.13 -0.04 1.80 1.86 2tunA1 ARG 32 HG2 0.05 0.10 -0.19 -0.04 1.67 1.59 2tunA1 ARG 32 HG3 0.07 0.03 -0.09 -0.04 1.67 1.64 2tunA1 ARG 32 HD2 0.05 -0.13 0.09 -0.04 3.22 3.19 2tunA1 ARG 32 HD3 0.03 0.02 0.02 -0.04 3.22 3.24 2tunA1 ALA 33 H 0.06 0.17 0.13 -0.55 8.40 8.21 2tunA1 ALA 33 HA 0.04 0.07 0.34 -0.75 4.34 4.04 2tunA1 ALA 33 HB3 0.06 0.01 0.06 -0.04 1.41 1.51 2tunA1 ASN 34 H 0.09 0.00 -0.51 -0.55 8.53 7.57 2tunA1 ASN 34 HA 0.02 0.13 0.43 -0.75 4.76 4.59 2tunA1 ASN 34 HB2 -0.00 0.01 -0.48 -0.04 2.88 2.37 2tunA1 ASN 34 HB3 -0.07 -0.03 0.01 -0.04 2.79 2.65 2tunA1 ASN 34 HD21 -0.03 -0.04 0.02 -0.04 7.03 6.94 2tunA1 ASN 34 HD22 -0.02 0.09 0.04 -0.04 7.74 7.81 2tunA1 ALA 35 H 0.08 0.50 0.05 -0.55 8.40 8.48 2tunA1 ALA 35 HA 0.17 0.38 0.72 -0.75 4.34 4.86 2tunA1 ALA 35 HB3 0.10 -0.03 0.15 -0.04 1.41 1.59 2tunA1 LEU 36 H 0.15 0.17 0.39 -0.55 8.37 8.54 2tunA1 LEU 36 HA 0.06 0.15 0.77 -0.75 4.35 4.58 2tunA1 LEU 36 HB2 0.12 -0.20 0.17 -0.04 1.64 1.69 2tunA1 LEU 36 HB3 0.07 0.04 -0.06 -0.04 1.64 1.66 2tunA1 LEU 36 HG 0.06 0.25 -0.08 -0.04 1.64 1.83 2tunA1 LEU 36 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 2tunA1 LEU 36 HD23 0.03 0.02 -0.09 -0.04 0.89 0.82 2tunA1 LEU 37 H 0.05 0.28 0.07 -0.55 8.37 8.22 2tunA1 LEU 37 HA 0.06 0.13 0.83 -0.75 4.35 4.61 2tunA1 LEU 37 HB2 0.04 -0.01 0.17 -0.04 1.64 1.80 2tunA1 LEU 37 HB3 0.04 0.10 0.11 -0.04 1.64 1.84 2tunA1 LEU 37 HG 0.04 -0.00 0.01 -0.04 1.64 1.64 2tunA1 LEU 37 HD13 0.05 0.04 -0.02 -0.04 0.93 0.95 2tunA1 LEU 37 HD23 0.06 -0.01 -0.31 -0.04 0.89 0.59 2tunA1 ALA 38 H 0.05 0.44 0.14 -0.55 8.40 8.50 2tunA1 ALA 38 HA 0.04 0.20 0.63 -0.75 4.34 4.46 2tunA1 ALA 38 HB3 0.05 0.01 0.13 -0.04 1.41 1.57 2tunA1 ASN 39 H 0.04 0.20 0.01 -0.55 8.53 8.23 2tunA1 ASN 39 HA 0.03 0.05 0.42 -0.75 4.76 4.50 2tunA1 ASN 39 HB2 0.04 0.06 0.10 -0.04 2.88 3.04 2tunA1 ASN 39 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 2tunA1 ASN 39 HD21 0.02 0.12 0.02 -0.04 7.03 7.15 2tunA1 ASN 39 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 2tunA1 GLY 40 H 0.03 0.25 0.27 -0.55 8.43 8.43 2tunA1 GLY 40 HA2 0.02 0.01 0.27 -0.51 4.01 3.81 2tunA1 GLY 40 HA3 0.03 0.09 0.60 -0.51 4.01 4.21 2tunA1 VAL 41 H 0.04 0.34 -0.35 -0.55 8.24 7.72 2tunA1 VAL 41 HA 0.02 0.13 0.47 -0.75 4.13 4.00 2tunA1 VAL 41 HB 0.04 0.02 0.11 -0.04 2.12 2.25 2tunA1 VAL 41 HG13 0.04 0.00 -0.13 -0.04 0.97 0.85 2tunA1 VAL 41 HG23 0.07 0.09 -0.22 -0.04 0.95 0.84 2tunA1 GLU 42 H -0.00 0.33 0.21 -0.55 8.60 8.59 2tunA1 GLU 42 HA 0.01 0.15 0.92 -0.75 4.29 4.61 2tunA1 GLU 42 HB2 -0.00 0.10 -0.15 -0.04 2.09 2.00 2tunA1 GLU 42 HB3 -0.01 -0.07 0.13 -0.04 1.99 1.99 2tunA1 GLU 42 HG2 -0.01 -0.02 -0.09 -0.04 2.34 2.19 2tunA1 GLU 42 HG3 -0.01 -0.04 -0.32 -0.04 2.34 1.94 2tunA1 LEU 43 H 0.01 0.23 0.06 -0.55 8.37 8.13 2tunA1 LEU 43 HA -0.01 0.10 0.60 -0.75 4.35 4.29 2tunA1 LEU 43 HB2 0.03 -0.03 -0.01 -0.04 1.64 1.58 2tunA1 LEU 43 HB3 0.02 -0.00 0.17 -0.04 1.64 1.79 2tunA1 LEU 43 HG 0.05 -0.09 -0.04 -0.04 1.64 1.52 2tunA1 LEU 43 HD13 0.05 0.05 -0.09 -0.04 0.93 0.90 2tunA1 LEU 43 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 2tunA1 ARG 44 H -0.02 0.34 0.00 -0.55 8.46 8.23 2tunA1 ARG 44 HA -0.00 0.15 0.64 -0.75 4.34 4.37 2tunA1 ARG 44 HB2 -0.02 0.20 0.09 -0.04 1.90 2.13 2tunA1 ARG 44 HB3 -0.01 -0.13 0.16 -0.04 1.80 1.77 2tunA1 ARG 44 HG2 -0.01 -0.05 -0.33 -0.04 1.67 1.24 2tunA1 ARG 44 HG3 -0.02 0.04 -0.07 -0.04 1.67 1.57 2tunA1 ARG 44 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 2tunA1 ARG 44 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2tunA1 ASP 45 H -0.01 0.16 0.05 -0.55 8.40 8.05 2tunA1 ASP 45 HA 0.01 0.17 0.61 -0.75 4.63 4.67 2tunA1 ASP 45 HB2 -0.00 -0.02 0.23 -0.04 2.71 2.87 2tunA1 ASP 45 HB3 0.00 0.04 0.14 -0.04 2.70 2.84 2tunA1 ASN 46 H 0.05 0.46 -0.16 -0.55 8.53 8.33 2tunA1 ASN 46 HA 0.23 0.02 0.41 -0.75 4.76 4.67 2tunA1 ASN 46 HB2 0.10 0.25 0.21 -0.04 2.88 3.40 2tunA1 ASN 46 HB3 0.41 0.04 0.09 -0.04 2.79 3.29 2tunA1 ASN 46 HD21 -0.07 -0.05 -0.07 -0.04 7.03 6.79 2tunA1 ASN 46 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 2tunA1 GLN 47 H -0.01 0.43 -0.34 -0.55 8.47 8.00 2tunA1 GLN 47 HA -0.29 0.37 0.53 -0.75 4.36 4.21 2tunA1 GLN 47 HB2 -0.10 -0.19 -0.29 -0.04 2.15 1.52 2tunA1 GLN 47 HB3 -0.07 0.01 -0.15 -0.04 2.02 1.77 2tunA1 GLN 47 HG2 -0.03 0.06 -0.06 -0.04 2.40 2.33 2tunA1 GLN 47 HG3 -0.05 -0.03 -0.18 -0.04 2.39 2.09 2tunA1 GLN 47 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 2tunA1 GLN 47 HE22 -0.02 0.00 -0.06 -0.04 7.69 7.57 2tunA1 LEU 48 H -0.29 0.29 0.30 -0.55 8.37 8.12 2tunA1 LEU 48 HA -0.10 0.26 0.87 -0.75 4.35 4.63 2tunA1 LEU 48 HB2 -0.15 -0.02 0.15 -0.04 1.64 1.57 2tunA1 LEU 48 HB3 0.01 0.03 -0.19 -0.04 1.64 1.44 2tunA1 LEU 48 HG 0.27 -0.01 -0.11 -0.04 1.64 1.75 2tunA1 LEU 48 HD13 0.01 0.05 -0.13 -0.04 0.93 0.82 2tunA1 LEU 48 HD23 -0.47 0.01 -0.19 -0.04 0.89 0.19 2tunA1 VAL 49 H -0.05 0.41 0.29 -0.55 8.24 8.35 2tunA1 VAL 49 HA -0.06 0.57 0.80 -0.75 4.13 4.69 2tunA1 VAL 49 HB -0.03 -0.06 0.19 -0.04 2.12 2.18 2tunA1 VAL 49 HG13 -0.03 0.03 -0.01 -0.04 0.97 0.92 2tunA1 VAL 49 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 2tunA1 VAL 50 H -0.09 -0.02 0.20 -0.55 8.24 7.77 2tunA1 VAL 50 HA -0.20 0.12 0.47 -0.75 4.13 3.76 2tunA1 VAL 50 HB -0.15 0.06 0.09 -0.04 2.12 2.08 2tunA1 VAL 50 HG13 -0.36 0.01 -0.55 -0.04 0.97 0.02 2tunA1 VAL 50 HG23 -0.34 -0.02 -0.19 -0.04 0.95 0.36 2tunA1 PRO 51 HA 0.02 0.14 0.53 -0.51 4.44 4.62 2tunA1 PRO 51 HB2 0.11 -0.07 0.13 -0.04 2.28 2.41 2tunA1 PRO 51 HB3 0.05 0.03 0.16 -0.04 2.02 2.22 2tunA1 PRO 51 HG2 0.14 -0.02 -0.05 -0.04 2.03 2.06 2tunA1 PRO 51 HG3 0.05 0.06 -0.49 -0.04 2.03 1.61 2tunA1 PRO 51 HD2 0.01 0.03 0.03 -0.04 3.68 3.71 2tunA1 PRO 51 HD3 -0.09 0.16 0.16 -0.04 3.65 3.83 2tunA1 SER 52 H 0.21 0.07 -0.03 -0.55 8.46 8.16 2tunA1 SER 52 HA 0.06 0.17 0.78 -0.75 4.49 4.75 2tunA1 SER 52 HB2 0.06 0.02 0.16 -0.04 3.95 4.14 2tunA1 SER 52 HB3 0.07 0.04 0.08 -0.04 3.93 4.08 2tunA1 GLU 53 H 0.15 0.26 0.16 -0.55 8.60 8.62 2tunA1 GLU 53 HA 0.25 0.23 0.38 -0.75 4.29 4.39 2tunA1 GLU 53 HB2 0.07 0.16 -0.05 -0.04 2.09 2.23 2tunA1 GLU 53 HB3 0.06 -0.06 -0.10 -0.04 1.99 1.86 2tunA1 GLU 53 HG2 0.07 0.04 0.02 -0.04 2.34 2.43 2tunA1 GLU 53 HG3 0.06 -0.02 0.20 -0.04 2.34 2.54 2tunA1 GLY 54 H 0.18 0.49 0.26 -0.55 8.43 8.82 2tunA1 GLY 54 HA2 0.07 -0.01 0.37 -0.51 4.01 3.93 2tunA1 GLY 54 HA3 0.01 0.01 0.82 -0.51 4.01 4.34 2tunA1 LEU 55 H -0.08 0.13 0.20 -0.55 8.37 8.08 2tunA1 LEU 55 HA -0.01 0.05 0.52 -0.75 4.35 4.17 2tunA1 LEU 55 HB2 -0.13 0.12 0.26 -0.04 1.64 1.85 2tunA1 LEU 55 HB3 -0.08 -0.03 0.05 -0.04 1.64 1.54 2tunA1 LEU 55 HG -0.03 -0.02 0.03 -0.04 1.64 1.58 2tunA1 LEU 55 HD13 -0.04 -0.02 0.12 -0.04 0.93 0.95 2tunA1 LEU 55 HD23 -0.04 0.05 0.03 -0.04 0.89 0.89 2tunA1 TYR 56 H 0.12 0.38 0.36 -0.55 8.29 8.60 2tunA1 TYR 56 HA 0.02 0.22 0.75 -0.75 4.56 4.80 2tunA1 TYR 56 HB2 0.06 0.07 -0.01 -0.04 3.06 3.13 2tunA1 TYR 56 HB3 0.03 -0.06 -0.14 -0.04 2.98 2.77 2tunA1 TYR 56 HD2 0.03 0.18 -0.30 -0.04 7.15 7.01 2tunA1 TYR 56 HE2 0.02 -0.05 -0.26 -0.04 6.85 6.52 2tunA1 LEU 57 H 0.12 0.40 0.22 -0.55 8.37 8.56 2tunA1 LEU 57 HA 0.07 0.14 0.86 -0.75 4.35 4.67 2tunA1 LEU 57 HB2 0.04 0.02 -0.03 -0.04 1.64 1.63 2tunA1 LEU 57 HB3 0.11 -0.00 0.07 -0.04 1.64 1.78 2tunA1 LEU 57 HG 0.02 -0.04 -0.14 -0.04 1.64 1.44 2tunA1 LEU 57 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.80 2tunA1 LEU 57 HD23 0.13 0.02 -0.24 -0.04 0.89 0.76 2tunA1 ILE 58 H 0.09 0.70 0.36 -0.55 8.25 8.85 2tunA1 ILE 58 HA -0.28 0.59 1.06 -0.75 4.18 4.81 2tunA1 ILE 58 HB 0.17 0.02 0.10 -0.04 1.89 2.14 2tunA1 ILE 58 HG12 -0.01 -0.07 -0.11 -0.04 1.49 1.25 2tunA1 ILE 58 HG13 -0.31 0.11 -0.02 -0.04 1.21 0.95 2tunA1 ILE 58 HG23 -0.10 -0.03 -0.20 -0.04 0.93 0.56 2tunA1 ILE 58 HD13 0.05 0.01 -0.41 -0.04 0.88 0.49 2tunA1 TYR 59 H -0.57 0.49 0.30 -0.55 8.29 7.95 2tunA1 TYR 59 HA -0.17 0.18 0.79 -0.75 4.56 4.60 2tunA1 TYR 59 HB2 0.08 0.08 0.07 -0.04 3.06 3.24 2tunA1 TYR 59 HB3 0.02 -0.06 -0.10 -0.04 2.98 2.79 2tunA1 TYR 59 HD2 0.11 -0.00 -0.36 -0.04 7.15 6.85 2tunA1 TYR 59 HE2 0.02 0.01 -0.18 -0.04 6.85 6.66 2tunA1 SER 60 H -0.17 0.59 0.22 -0.55 8.46 8.56 2tunA1 SER 60 HA 0.20 0.06 0.45 -0.75 4.49 4.44 2tunA1 SER 60 HB2 -0.05 0.02 0.02 -0.04 3.95 3.90 2tunA1 SER 60 HB3 0.16 -0.13 -0.14 -0.04 3.93 3.78 2tunA1 GLN 61 H 0.14 0.14 0.30 -0.55 8.47 8.50 2tunA1 GLN 61 HA 0.15 0.25 0.94 -0.75 4.36 4.94 2tunA1 GLN 61 HB2 0.58 -0.02 -0.08 -0.04 2.15 2.58 2tunA1 GLN 61 HB3 -0.48 -0.06 -0.03 -0.04 2.02 1.41 2tunA1 GLN 61 HG2 -0.06 0.05 -0.24 -0.04 2.40 2.10 2tunA1 GLN 61 HG3 0.16 -0.04 -0.18 -0.04 2.39 2.29 2tunA1 GLN 61 HE21 0.04 0.01 -0.10 -0.04 6.97 6.88 2tunA1 GLN 61 HE22 0.02 -0.02 -0.14 -0.04 7.69 7.51 2tunA1 VAL 62 H -0.06 0.22 0.07 -0.55 8.24 7.92 2tunA1 VAL 62 HA -0.21 0.16 0.84 -0.75 4.13 4.17 2tunA1 VAL 62 HB -0.62 -0.01 -0.05 -0.04 2.12 1.40 2tunA1 VAL 62 HG13 -0.36 0.01 -0.20 -0.04 0.97 0.37 2tunA1 VAL 62 HG23 -0.20 0.07 0.11 -0.04 0.95 0.89 2tunA1 LEU 63 H -0.16 0.40 0.12 -0.55 8.37 8.17 2tunA1 LEU 63 HA 0.03 0.03 0.56 -0.75 4.35 4.22 2tunA1 LEU 63 HB2 -0.08 0.06 0.30 -0.04 1.64 1.88 2tunA1 LEU 63 HB3 0.04 -0.06 0.08 -0.04 1.64 1.66 2tunA1 LEU 63 HG -0.06 0.45 0.17 -0.04 1.64 2.15 2tunA1 LEU 63 HD13 0.02 -0.01 0.03 -0.04 0.93 0.94 2tunA1 LEU 63 HD23 0.02 -0.03 -0.10 -0.04 0.89 0.74 2tunA1 PHE 64 H 0.20 0.33 0.04 -0.55 8.34 8.35 2tunA1 PHE 64 HA 0.06 0.27 0.62 -0.75 4.62 4.81 2tunA1 PHE 64 HB2 0.17 0.18 0.20 -0.04 3.15 3.66 2tunA1 PHE 64 HB3 0.32 0.01 0.06 -0.04 3.06 3.40 2tunA1 PHE 64 HD2 0.15 0.12 0.03 -0.04 7.28 7.54 2tunA1 PHE 64 HE2 0.09 -0.04 -0.17 -0.04 7.38 7.22 2tunA1 PHE 64 HZ 0.10 0.09 0.02 -0.04 7.32 7.49 2tunA1 LYS 65 H -0.03 0.39 0.31 -0.55 8.42 8.54 2tunA1 LYS 65 HA -0.38 0.10 0.83 -0.75 4.32 4.11 2tunA1 LYS 65 HB2 -0.26 -0.05 0.01 -0.04 1.87 1.52 2tunA1 LYS 65 HB3 -0.25 -0.02 -0.03 -0.04 1.79 1.46 2tunA1 LYS 65 HG2 -0.63 0.01 -0.35 -0.04 1.46 0.45 2tunA1 LYS 65 HG3 -1.38 0.05 -0.01 -0.04 1.46 0.08 2tunA1 LYS 65 HD2 -0.16 -0.03 -0.06 -0.04 1.69 1.40 2tunA1 LYS 65 HD3 -0.19 -0.04 -0.10 -0.04 1.68 1.31 2tunA1 LYS 65 HE2 -0.11 -0.02 -0.07 -0.04 2.99 2.75 2tunA1 LYS 65 HE3 -0.24 -0.01 -0.15 -0.04 2.99 2.55 2tunA1 GLY 66 H -1.14 0.55 0.32 -0.55 8.43 7.61 2tunA1 GLY 66 HA2 -1.16 0.04 0.63 -0.51 4.01 3.01 2tunA1 GLY 66 HA3 -3.38 0.02 0.35 -0.51 4.01 0.49 2tunA1 GLN 67 H -0.49 0.20 0.13 -0.55 8.47 7.76 2tunA1 GLN 67 HA -0.32 0.17 0.75 -0.75 4.36 4.21 2tunA1 GLN 67 HB2 -0.20 0.00 0.05 -0.04 2.15 1.96 2tunA1 GLN 67 HB3 -0.14 0.03 0.05 -0.04 2.02 1.92 2tunA1 GLN 67 HG2 -0.10 -0.01 0.23 -0.04 2.40 2.49 2tunA1 GLN 67 HG3 -0.10 0.01 0.06 -0.04 2.39 2.32 2tunA1 GLN 67 HE21 -0.02 0.00 0.03 -0.04 6.97 6.93 2tunA1 GLN 67 HE22 -0.04 -0.03 0.12 -0.04 7.69 7.70 2tunA1 GLY 68 H -0.46 0.23 -0.24 -0.55 8.43 7.41 2tunA1 GLY 68 HA2 0.03 -0.46 0.36 -0.51 4.01 3.42 2tunA1 GLY 68 HA3 0.00 0.18 0.44 -0.51 4.01 4.12 2tunA1 CYS 69 H 0.15 0.25 0.21 -0.55 8.50 8.57 2tunA1 CYS 69 HA 0.44 0.17 0.94 -0.75 4.58 5.38 2tunA1 CYS 69 HB2 0.24 -0.01 0.00 -0.04 2.97 3.16 2tunA1 CYS 69 HB3 0.12 0.01 0.22 -0.04 2.97 3.28 2tunA1 PRO 70 HA 0.08 0.11 0.53 -0.51 4.44 4.66 2tunA1 PRO 70 HB2 0.11 -0.18 0.24 -0.04 2.28 2.41 2tunA1 PRO 70 HB3 0.15 0.04 0.08 -0.04 2.02 2.25 2tunA1 PRO 70 HG2 0.16 0.11 0.11 -0.04 2.03 2.36 2tunA1 PRO 70 HG3 0.35 0.05 0.10 -0.04 2.03 2.50 2tunA1 PRO 70 HD2 0.19 0.06 0.20 -0.04 3.68 4.08 2tunA1 PRO 70 HD3 0.36 0.33 0.29 -0.04 3.65 4.59 2tunA1 SER 71 H 0.07 0.13 0.13 -0.55 8.46 8.25 2tunA1 SER 71 HA 0.03 0.19 0.97 -0.75 4.49 4.92 2tunA1 SER 71 HB2 0.04 0.02 0.03 -0.04 3.95 4.00 2tunA1 SER 71 HB3 0.02 -0.03 0.02 -0.04 3.93 3.91 2tunA1 THR 72 H 0.02 0.09 0.13 -0.55 8.28 7.97 2tunA1 THR 72 HA 0.02 0.02 0.29 -0.75 4.39 3.96 2tunA1 THR 72 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 2tunA1 THR 72 HG23 0.03 0.06 -0.19 -0.04 1.22 1.07 2tunA1 HIS 73 H 0.10 0.12 0.12 -0.55 8.41 8.20 2tunA1 HIS 73 HA -0.07 0.10 0.68 -0.75 4.63 4.59 2tunA1 HIS 73 HB2 -0.04 -0.03 0.09 -0.04 3.26 3.25 2tunA1 HIS 73 HB3 -0.04 0.02 0.16 -0.04 3.20 3.31 2tunA1 HIS 73 HD2 -0.08 0.13 0.06 -0.04 6.97 7.04 2tunA1 HIS 73 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.62 2tunA1 VAL 74 H -0.19 0.22 0.20 -0.55 8.24 7.93 2tunA1 VAL 74 HA -0.12 0.10 0.36 -0.75 4.13 3.72 2tunA1 VAL 74 HB -0.37 0.02 0.08 -0.04 2.12 1.81 2tunA1 VAL 74 HG13 -0.41 -0.00 0.11 -0.04 0.97 0.62 2tunA1 VAL 74 HG23 -0.35 -0.02 0.18 -0.04 0.95 0.72 2tunA1 LEU 75 H -0.46 0.03 -0.02 -0.55 8.37 7.37 2tunA1 LEU 75 HA -0.26 0.02 0.21 -0.75 4.35 3.57 2tunA1 LEU 75 HB2 -0.23 0.07 -0.39 -0.04 1.64 1.04 2tunA1 LEU 75 HB3 -0.12 0.13 0.12 -0.04 1.64 1.73 2tunA1 LEU 75 HG -0.08 -0.05 0.01 -0.04 1.64 1.48 2tunA1 LEU 75 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.68 2tunA1 LEU 75 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 2tunA1 LEU 76 H -0.31 0.31 0.10 -0.55 8.37 7.92 2tunA1 LEU 76 HA -0.33 0.04 0.67 -0.75 4.35 3.97 2tunA1 LEU 76 HB2 -0.77 0.03 0.25 -0.04 1.64 1.11 2tunA1 LEU 76 HB3 -1.96 0.01 0.10 -0.04 1.64 -0.25 2tunA1 LEU 76 HG -0.37 0.05 0.05 -0.04 1.64 1.32 2tunA1 LEU 76 HD13 0.07 0.02 -0.05 -0.04 0.93 0.93 2tunA1 LEU 76 HD23 -0.45 -0.04 0.02 -0.04 0.89 0.39 2tunA1 THR 77 H -0.06 0.10 0.31 -0.55 8.28 8.08 2tunA1 THR 77 HA 0.04 0.28 1.18 -0.75 4.39 5.13 2tunA1 THR 77 HB 0.04 -0.00 0.01 -0.04 4.32 4.33 2tunA1 THR 77 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 2tunA1 HIS 78 H 0.17 0.79 0.38 -0.55 8.41 9.20 2tunA1 HIS 78 HA 0.20 0.17 0.84 -0.75 4.63 5.09 2tunA1 HIS 78 HB2 0.34 0.02 -0.08 -0.04 3.26 3.50 2tunA1 HIS 78 HB3 0.20 -0.02 0.03 -0.04 3.20 3.37 2tunA1 HIS 78 HD2 0.19 0.06 -0.15 -0.04 6.97 7.03 2tunA1 HIS 78 HE1 0.01 0.04 -0.26 -0.04 7.75 7.50 2tunA1 THR 79 H 0.06 0.73 0.32 -0.55 8.28 8.85 2tunA1 THR 79 HA -0.15 0.16 1.08 -0.75 4.39 4.72 2tunA1 THR 79 HB 0.02 0.01 0.02 -0.04 4.32 4.33 2tunA1 THR 79 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.03 2tunA1 ILE 80 H -0.12 0.94 0.33 -0.55 8.25 8.85 2tunA1 ILE 80 HA -0.04 0.44 1.05 -0.75 4.18 4.87 2tunA1 ILE 80 HB -0.09 -0.15 0.09 -0.04 1.89 1.70 2tunA1 ILE 80 HG12 -0.02 0.07 -0.19 -0.04 1.49 1.31 2tunA1 ILE 80 HG13 -0.31 -0.05 -0.45 -0.04 1.21 0.37 2tunA1 ILE 80 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.64 2tunA1 ILE 80 HD13 -0.03 0.00 -0.25 -0.04 0.88 0.57 2tunA1 SER 81 H -0.05 0.62 0.28 -0.55 8.46 8.76 2tunA1 SER 81 HA -0.13 0.02 0.89 -0.75 4.49 4.52 2tunA1 SER 81 HB2 -0.06 0.07 -0.48 -0.04 3.95 3.44 2tunA1 SER 81 HB3 -0.06 -0.04 -0.18 -0.04 3.93 3.62 2tunA1 ARG 82 H -0.11 0.75 0.23 -0.55 8.46 8.77 2tunA1 ARG 82 HA -0.07 0.27 1.18 -0.75 4.34 4.97 2tunA1 ARG 82 HB2 -0.12 -0.04 -0.03 -0.04 1.90 1.68 2tunA1 ARG 82 HB3 -0.11 0.06 0.13 -0.04 1.80 1.84 2tunA1 ARG 82 HG2 -0.03 -0.02 -0.50 -0.04 1.67 1.08 2tunA1 ARG 82 HG3 -0.06 0.09 -0.11 -0.04 1.67 1.56 2tunA1 ARG 82 HD2 -0.04 -0.03 -0.11 -0.04 3.22 3.00 2tunA1 ARG 82 HD3 -0.05 0.01 -0.08 -0.04 3.22 3.05 2tunA1 ILE 83 H -0.04 0.61 0.25 -0.55 8.25 8.53 2tunA1 ILE 83 HA 0.00 0.39 0.54 -0.75 4.18 4.36 2tunA1 ILE 83 HB -0.01 -0.10 -0.28 -0.04 1.89 1.46 2tunA1 ILE 83 HG12 -0.01 0.04 -0.23 -0.04 1.49 1.24 2tunA1 ILE 83 HG13 0.00 -0.01 -0.21 -0.04 1.21 0.95 2tunA1 ILE 83 HG23 -0.03 -0.01 0.03 -0.04 0.93 0.88 2tunA1 ILE 83 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 2tunA1 VAL 84 H 0.02 0.32 0.17 -0.55 8.24 8.20 2tunA1 VAL 84 HA -0.04 0.07 0.77 -0.75 4.13 4.18 2tunA1 VAL 84 HB -0.06 -0.10 0.15 -0.04 2.12 2.06 2tunA1 VAL 84 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 2tunA1 VAL 84 HG23 -0.03 0.15 -0.04 -0.04 0.95 0.99 2tunA1 VAL 85 H -0.08 0.07 0.09 -0.55 8.24 7.78 2tunA1 VAL 85 HA -0.05 0.10 0.50 -0.75 4.13 3.92 2tunA1 VAL 85 HB -0.05 0.42 0.18 -0.04 2.12 2.62 2tunA1 VAL 85 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.77 2tunA1 VAL 85 HG23 -0.04 -0.04 0.10 -0.04 0.95 0.93 2tunA1 SER 86 H -0.08 0.17 0.03 -0.55 8.46 8.04 2tunA1 SER 86 HA -0.12 0.02 0.38 -0.75 4.49 4.01 2tunA1 SER 86 HB2 -0.25 -0.05 -0.16 -0.04 3.95 3.46 2tunA1 SER 86 HB3 -0.58 0.36 0.59 -0.04 3.93 4.26 2tunA1 TYR 87 H -0.43 0.47 -0.22 -0.55 8.29 7.55 2tunA1 TYR 87 HA -0.01 0.15 0.70 -0.75 4.56 4.65 2tunA1 TYR 87 HB2 -0.01 0.00 0.20 -0.04 3.06 3.21 2tunA1 TYR 87 HB3 -0.01 0.01 0.03 -0.04 2.98 2.98 2tunA1 TYR 87 HD2 -0.00 0.02 -0.02 -0.04 7.15 7.10 2tunA1 TYR 87 HE2 0.00 -0.01 0.00 -0.04 6.85 6.81 2tunA1 GLN 88 H 0.05 0.19 -0.15 -0.55 8.47 8.02 2tunA1 GLN 88 HA 0.02 0.39 0.44 -0.75 4.36 4.46 2tunA1 GLN 88 HB2 0.02 -0.04 0.14 -0.04 2.15 2.23 2tunA1 GLN 88 HB3 0.01 -0.03 0.14 -0.04 2.02 2.10 2tunA1 GLN 88 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.29 2tunA1 GLN 88 HG3 -0.00 -0.05 0.01 -0.04 2.39 2.30 2tunA1 GLN 88 HE21 -0.02 -0.08 -0.22 -0.04 6.97 6.61 2tunA1 GLN 88 HE22 -0.02 0.93 -0.12 -0.04 7.69 8.45 2tunA1 THR 89 H 0.05 0.57 0.36 -0.55 8.28 8.70 2tunA1 THR 89 HA 0.01 0.04 0.51 -0.75 4.39 4.19 2tunA1 THR 89 HB 0.02 0.12 -0.21 -0.04 4.32 4.22 2tunA1 THR 89 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.96 2tunA1 LYS 90 H -0.00 0.15 0.07 -0.55 8.42 8.08 2tunA1 LYS 90 HA -0.01 0.17 0.36 -0.75 4.32 4.08 2tunA1 LYS 90 HB2 -0.02 -0.01 -0.16 -0.04 1.87 1.64 2tunA1 LYS 90 HB3 -0.01 -0.00 -0.03 -0.04 1.79 1.71 2tunA1 LYS 90 HG2 -0.01 -0.03 0.11 -0.04 1.46 1.49 2tunA1 LYS 90 HG3 -0.01 0.01 0.11 -0.04 1.46 1.52 2tunA1 LYS 90 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 2tunA1 LYS 90 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 2tunA1 LYS 90 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 2tunA1 LYS 90 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.83 2tunA1 VAL 91 H -0.02 0.68 0.41 -0.55 8.24 8.77 2tunA1 VAL 91 HA -0.03 0.01 0.62 -0.75 4.13 3.98 2tunA1 VAL 91 HB -0.01 0.07 0.31 -0.04 2.12 2.46 2tunA1 VAL 91 HG13 -0.03 0.03 0.01 -0.04 0.97 0.93 2tunA1 VAL 91 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 2tunA1 ASN 92 H -0.04 0.12 0.16 -0.55 8.53 8.23 2tunA1 ASN 92 HA -0.08 -0.06 0.46 -0.75 4.76 4.32 2tunA1 ASN 92 HB2 -0.03 0.00 0.10 -0.04 2.88 2.91 2tunA1 ASN 92 HB3 -0.04 0.04 -0.05 -0.04 2.79 2.69 2tunA1 ASN 92 HD21 -0.06 0.52 0.00 -0.04 7.03 7.45 2tunA1 ASN 92 HD22 -0.08 0.03 -0.08 -0.04 7.74 7.57 2tunA1 LEU 93 H -0.15 0.53 0.49 -0.55 8.37 8.69 2tunA1 LEU 93 HA -0.50 0.11 0.84 -0.75 4.35 4.05 2tunA1 LEU 93 HB2 -0.35 0.09 0.04 -0.04 1.64 1.38 2tunA1 LEU 93 HB3 -1.28 -0.02 -0.00 -0.04 1.64 0.29 2tunA1 LEU 93 HG -0.32 -0.13 -0.08 -0.04 1.64 1.07 2tunA1 LEU 93 HD13 -0.34 -0.01 -0.19 -0.04 0.93 0.34 2tunA1 LEU 93 HD23 -0.85 0.03 0.00 -0.04 0.89 0.04 2tunA1 LEU 94 H -0.12 0.63 0.43 -0.55 8.37 8.76 2tunA1 LEU 94 HA 0.04 0.17 0.86 -0.75 4.35 4.66 2tunA1 LEU 94 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.56 2tunA1 LEU 94 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 2tunA1 LEU 94 HG 0.28 -0.06 -0.39 -0.04 1.64 1.43 2tunA1 LEU 94 HD13 0.11 -0.02 -0.15 -0.04 0.93 0.83 2tunA1 LEU 94 HD23 0.13 0.01 -0.06 -0.04 0.89 0.93 2tunA1 SER 95 H 0.00 0.34 0.27 -0.55 8.46 8.52 2tunA1 SER 95 HA -0.07 0.23 0.84 -0.75 4.49 4.74 2tunA1 SER 95 HB2 0.00 -0.01 -0.07 -0.04 3.95 3.83 2tunA1 SER 95 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 2tunA1 ALA 96 H 0.03 0.28 0.23 -0.55 8.40 8.39 2tunA1 ALA 96 HA 0.05 0.02 0.52 -0.75 4.34 4.18 2tunA1 ALA 96 HB3 0.11 0.06 0.00 -0.04 1.41 1.55 2tunA1 ILE 97 H 0.04 0.26 0.16 -0.55 8.25 8.15 2tunA1 ILE 97 HA -0.00 0.26 1.03 -0.75 4.18 4.72 2tunA1 ILE 97 HB -0.01 -0.01 0.02 -0.04 1.89 1.84 2tunA1 ILE 97 HG12 -0.01 0.04 -0.11 -0.04 1.49 1.36 2tunA1 ILE 97 HG13 0.01 -0.01 -0.31 -0.04 1.21 0.85 2tunA1 ILE 97 HG23 -0.09 0.01 -0.36 -0.04 0.93 0.46 2tunA1 ILE 97 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 2tunA1 LYS 98 H -0.09 0.68 0.28 -0.55 8.42 8.73 2tunA1 LYS 98 HA -0.03 0.14 0.90 -0.75 4.32 4.57 2tunA1 LYS 98 HB2 0.04 -0.00 -0.07 -0.04 1.87 1.80 2tunA1 LYS 98 HB3 -0.03 0.06 -0.00 -0.04 1.79 1.77 2tunA1 LYS 98 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.33 2tunA1 LYS 98 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 2tunA1 LYS 98 HD2 0.09 0.05 -0.06 -0.04 1.69 1.73 2tunA1 LYS 98 HD3 0.08 -0.02 -0.16 -0.04 1.68 1.54 2tunA1 LYS 98 HE2 0.05 -0.04 -0.00 -0.04 2.99 2.95 2tunA1 LYS 98 HE3 0.06 -0.05 0.02 -0.04 2.99 2.97 2tunA1 SER 99 H -0.08 0.22 0.10 -0.55 8.46 8.15 2tunA1 SER 99 HA -0.29 0.09 0.93 -0.75 4.49 4.47 2tunA1 SER 99 HB2 -0.14 -0.01 -0.17 -0.04 3.95 3.59 2tunA1 SER 99 HB3 -0.03 0.05 0.12 -0.04 3.93 4.04 2tunA1 PRO 100 HA -0.24 0.15 0.51 -0.51 4.44 4.34 2tunA1 PRO 100 HB2 -1.21 0.05 -0.04 -0.04 2.28 1.04 2tunA1 PRO 100 HB3 -0.57 0.06 -0.01 -0.04 2.02 1.46 2tunA1 PRO 100 HG2 -1.15 -0.17 0.18 -0.04 2.03 0.85 2tunA1 PRO 100 HG3 -1.71 0.14 0.05 -0.04 2.03 0.46 2tunA1 PRO 100 HD2 -0.47 0.01 0.28 -0.04 3.68 3.45 2tunA1 PRO 100 HD3 -0.44 0.24 -0.00 -0.04 3.65 3.40 2tunA1 CYS 101 H -0.60 0.09 0.07 -0.55 8.50 7.51 2tunA1 CYS 101 HA -0.23 0.05 0.40 -0.75 4.58 4.04 2tunA1 CYS 101 HB2 -0.29 -0.11 0.19 -0.04 2.97 2.72 2tunA1 CYS 101 HB3 -0.12 0.09 -0.06 -0.04 2.97 2.83 2tunA1 GLN 102 H -0.08 0.27 -0.00 -0.55 8.47 8.11 2tunA1 GLN 102 HA -0.02 0.13 0.65 -0.75 4.36 4.37 2tunA1 GLN 102 HB2 -0.04 0.12 0.04 -0.04 2.15 2.23 2tunA1 GLN 102 HB3 -0.02 -0.02 0.21 -0.04 2.02 2.14 2tunA1 GLN 102 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.36 2tunA1 GLN 102 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.32 2tunA1 GLN 102 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 2tunA1 GLN 102 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.59 2tunA1 ARG 103 H -0.03 0.23 -0.44 -0.55 8.46 7.68 2tunA1 ARG 103 HA -0.01 0.11 0.22 -0.75 4.34 3.91 2tunA1 ARG 103 HB2 0.00 -0.50 0.28 -0.04 1.90 1.64 2tunA1 ARG 103 HB3 0.00 0.06 0.03 -0.04 1.80 1.85 2tunA1 ARG 103 HG2 -0.00 0.02 -0.04 -0.04 1.67 1.60 2tunA1 ARG 103 HG3 -0.01 -0.02 -0.15 -0.04 1.67 1.45 2tunA1 ARG 103 HD2 -0.01 0.17 -0.45 -0.04 3.22 2.89 2tunA1 ARG 103 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2tunA1 GLU 104 H 0.00 0.18 0.22 -0.55 8.60 8.45 2tunA1 GLU 104 HA 0.01 0.03 0.36 -0.75 4.29 3.93 2tunA1 GLU 104 HB2 0.01 0.02 -0.20 -0.04 2.09 1.88 2tunA1 GLU 104 HB3 0.03 0.06 0.24 -0.04 1.99 2.28 2tunA1 GLU 104 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 2tunA1 GLU 104 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.19 2tunA1 THR 105 H 0.02 0.58 -0.59 -0.55 8.28 7.74 2tunA1 THR 105 HA 0.03 0.01 0.39 -0.75 4.39 4.07 2tunA1 THR 105 HB 0.02 -0.12 0.05 -0.04 4.32 4.23 2tunA1 THR 105 HG23 0.03 -0.04 0.03 -0.04 1.22 1.21 2tunA1 PRO 106 HA 0.01 0.22 0.82 -0.51 4.44 4.99 2tunA1 PRO 106 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 2tunA1 PRO 106 HB3 0.02 0.16 0.04 -0.04 2.02 2.19 2tunA1 PRO 106 HG2 0.02 -0.25 -0.33 -0.04 2.03 1.43 2tunA1 PRO 106 HG3 0.02 0.09 -0.16 -0.04 2.03 1.95 2tunA1 PRO 106 HD2 0.03 -0.01 0.11 -0.04 3.68 3.77 2tunA1 PRO 106 HD3 0.03 0.14 -0.26 -0.04 3.65 3.52 2tunA1 GLU 107 H 0.02 0.15 -0.13 -0.55 8.60 8.09 2tunA1 GLU 107 HA 0.02 0.04 0.34 -0.75 4.29 3.94 2tunA1 GLU 107 HB2 0.01 0.23 0.48 -0.04 2.09 2.78 2tunA1 GLU 107 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2tunA1 GLU 107 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.24 2tunA1 GLU 107 HG3 0.01 0.04 -0.31 -0.04 2.34 2.05 2tunA1 GLY 108 H 0.01 0.71 -0.01 -0.55 8.43 8.60 2tunA1 GLY 108 HA2 0.01 0.07 0.39 -0.51 4.01 3.97 2tunA1 GLY 108 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 2tunA1 ALA 109 H 0.01 0.41 -0.24 -0.55 8.40 8.04 2tunA1 ALA 109 HA 0.01 0.06 0.38 -0.75 4.34 4.05 2tunA1 ALA 109 HB3 0.02 0.06 -0.04 -0.04 1.41 1.41 2tunA1 GLU 110 H 0.02 0.08 -0.18 -0.55 8.60 7.97 2tunA1 GLU 110 HA 0.03 -0.03 0.37 -0.75 4.29 3.91 2tunA1 GLU 110 HB2 0.02 0.12 -0.06 -0.04 2.09 2.12 2tunA1 GLU 110 HB3 0.01 0.16 0.13 -0.04 1.99 2.26 2tunA1 GLU 110 HG2 0.02 0.02 -0.20 -0.04 2.34 2.14 2tunA1 GLU 110 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.27 2tunA1 ALA 111 H 0.01 0.54 0.39 -0.55 8.40 8.80 2tunA1 ALA 111 HA -0.00 0.07 0.79 -0.75 4.34 4.44 2tunA1 ALA 111 HB3 -0.01 0.00 0.19 -0.04 1.41 1.56 2tunA1 LYS 112 H 0.03 0.05 0.07 -0.55 8.42 8.02 2tunA1 LYS 112 HA 0.05 0.18 0.59 -0.75 4.32 4.38 2tunA1 LYS 112 HB2 0.15 -0.12 0.16 -0.04 1.87 2.02 2tunA1 LYS 112 HB3 0.10 0.04 0.01 -0.04 1.79 1.90 2tunA1 LYS 112 HG2 0.06 0.03 -0.46 -0.04 1.46 1.05 2tunA1 LYS 112 HG3 0.07 -0.01 -0.06 -0.04 1.46 1.42 2tunA1 LYS 112 HD2 0.04 -0.05 -0.20 -0.04 1.69 1.44 2tunA1 LYS 112 HD3 0.05 0.00 -0.10 -0.04 1.68 1.59 2tunA1 LYS 112 HE2 0.03 -0.03 -0.09 -0.04 2.99 2.86 2tunA1 LYS 112 HE3 0.04 0.08 0.01 -0.04 2.99 3.08 2tunA1 PRO 113 HA -0.23 0.13 0.42 -0.51 4.44 4.25 2tunA1 PRO 113 HB2 0.08 -0.01 0.14 -0.04 2.28 2.45 2tunA1 PRO 113 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 2tunA1 PRO 113 HG2 0.01 0.02 0.00 -0.04 2.03 2.03 2tunA1 PRO 113 HG3 -0.05 0.04 -0.02 -0.04 2.03 1.96 2tunA1 PRO 113 HD2 0.03 0.11 -0.01 -0.04 3.68 3.78 2tunA1 PRO 113 HD3 0.00 0.16 -0.84 -0.04 3.65 2.93 2tunA1 TRP 114 H -0.47 0.09 0.24 -0.55 7.97 7.29 2tunA1 TRP 114 HA 0.04 0.13 0.80 -0.75 4.62 4.84 2tunA1 TRP 114 HB2 -0.05 -0.03 -0.05 -0.04 3.23 3.06 2tunA1 TRP 114 HB3 -0.04 0.07 -0.03 -0.04 3.23 3.18 2tunA1 TRP 114 HD1 -0.09 0.11 -0.17 -0.04 7.22 7.03 2tunA1 TRP 114 HE1 -0.19 0.17 0.00 -0.04 10.20 10.14 2tunA1 TRP 114 HE3 -0.12 0.01 -0.47 -0.04 7.59 6.97 2tunA1 TRP 114 HZ2 -1.07 0.01 0.06 -0.04 7.44 6.39 2tunA1 TRP 114 HZ3 -0.14 0.08 -0.33 -0.04 7.13 6.71 2tunA1 TRP 114 HH2 -1.01 0.01 -0.03 -0.04 7.19 6.12 2tunA1 TYR 115 H 0.39 0.24 0.11 -0.55 8.29 8.49 2tunA1 TYR 115 HA 0.15 0.17 0.84 -0.75 4.56 4.97 2tunA1 TYR 115 HB2 0.07 0.01 0.15 -0.04 3.06 3.24 2tunA1 TYR 115 HB3 0.06 -0.01 -0.01 -0.04 2.98 2.99 2tunA1 TYR 115 HD2 -0.00 0.06 -0.17 -0.04 7.15 7.00 2tunA1 TYR 115 HE2 -0.05 -0.02 -0.07 -0.04 6.85 6.66 2tunA1 GLU 116 H 0.42 0.78 0.15 -0.55 8.60 9.40 2tunA1 GLU 116 HA 0.18 0.20 0.96 -0.75 4.29 4.88 2tunA1 GLU 116 HB2 0.12 -0.01 0.09 -0.04 2.09 2.24 2tunA1 GLU 116 HB3 0.07 -0.01 0.07 -0.04 1.99 2.08 2tunA1 GLU 116 HG2 0.09 0.01 -0.20 -0.04 2.34 2.20 2tunA1 GLU 116 HG3 -0.10 -0.11 -0.15 -0.04 2.34 1.94 2tunA1 PRO 117 HA 0.18 0.20 0.72 -0.51 4.44 5.04 2tunA1 PRO 117 HB2 0.11 -0.02 -0.14 -0.04 2.28 2.19 2tunA1 PRO 117 HB3 0.09 -0.03 -0.01 -0.04 2.02 2.04 2tunA1 PRO 117 HG2 0.10 0.02 0.02 -0.04 2.03 2.14 2tunA1 PRO 117 HG3 0.09 0.03 -0.02 -0.04 2.03 2.10 2tunA1 PRO 117 HD2 0.14 0.16 0.17 -0.04 3.68 4.11 2tunA1 PRO 117 HD3 0.19 0.11 -0.28 -0.04 3.65 3.62 2tunA1 ILE 118 H 0.12 0.49 0.28 -0.55 8.25 8.59 2tunA1 ILE 118 HA 0.18 0.17 0.91 -0.75 4.18 4.69 2tunA1 ILE 118 HB 0.26 -0.01 0.13 -0.04 1.89 2.23 2tunA1 ILE 118 HG12 0.22 -0.04 -0.17 -0.04 1.49 1.46 2tunA1 ILE 118 HG13 0.17 0.05 -0.07 -0.04 1.21 1.31 2tunA1 ILE 118 HG23 0.38 0.01 -0.21 -0.04 0.93 1.07 2tunA1 ILE 118 HD13 0.29 -0.01 -0.17 -0.04 0.88 0.96 2tunA1 TYR 119 H 0.24 0.20 0.11 -0.55 8.29 8.30 2tunA1 TYR 119 HA 0.13 0.20 0.98 -0.75 4.56 5.11 2tunA1 TYR 119 HB2 0.11 -0.06 -0.03 -0.04 3.06 3.04 2tunA1 TYR 119 HB3 0.10 0.00 0.02 -0.04 2.98 3.07 2tunA1 TYR 119 HD2 0.18 -0.06 -0.23 -0.04 7.15 7.00 2tunA1 TYR 119 HE2 0.22 -0.05 -0.19 -0.04 6.85 6.79 2tunA1 LEU 120 H -0.84 0.44 0.30 -0.55 8.37 7.72 2tunA1 LEU 120 HA -0.14 0.08 0.65 -0.75 4.35 4.19 2tunA1 LEU 120 HB2 0.10 0.04 -0.50 -0.04 1.64 1.24 2tunA1 LEU 120 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2tunA1 LEU 120 HG -0.02 -0.04 -0.05 -0.04 1.64 1.48 2tunA1 LEU 120 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 2tunA1 LEU 120 HD23 -0.21 -0.02 -0.30 -0.04 0.89 0.32 2tunA1 GLY 121 H -0.05 0.24 0.14 -0.55 8.43 8.21 2tunA1 GLY 121 HA2 0.01 0.33 0.75 -0.51 4.01 4.60 2tunA1 GLY 121 HA3 0.03 -0.01 0.35 -0.51 4.01 3.87 2tunA1 GLY 122 H 0.06 0.69 0.34 -0.55 8.43 8.97 2tunA1 GLY 122 HA2 -0.08 0.05 0.53 -0.51 4.01 4.01 2tunA1 GLY 122 HA3 -0.08 0.06 0.35 -0.51 4.01 3.82 2tunA1 VAL 123 H -0.32 0.17 0.21 -0.55 8.24 7.75 2tunA1 VAL 123 HA -0.05 0.31 1.12 -0.75 4.13 4.75 2tunA1 VAL 123 HB -0.15 -0.03 0.12 -0.04 2.12 2.02 2tunA1 VAL 123 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 2tunA1 VAL 123 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.78 2tunA1 PHE 124 H 0.14 0.63 0.40 -0.55 8.34 8.95 2tunA1 PHE 124 HA 0.04 0.13 0.80 -0.75 4.62 4.84 2tunA1 PHE 124 HB2 0.03 0.02 -0.00 -0.04 3.15 3.16 2tunA1 PHE 124 HB3 0.03 -0.12 0.12 -0.04 3.06 3.05 2tunA1 PHE 124 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.15 2tunA1 PHE 124 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.28 2tunA1 PHE 124 HZ -0.00 0.14 -0.12 -0.04 7.32 7.30 2tunA1 GLN 125 H 0.25 0.12 0.17 -0.55 8.47 8.46 2tunA1 GLN 125 HA 0.13 0.10 0.42 -0.75 4.36 4.25 2tunA1 GLN 125 HB2 0.12 0.01 0.13 -0.04 2.15 2.36 2tunA1 GLN 125 HB3 0.13 -0.04 0.08 -0.04 2.02 2.14 2tunA1 GLN 125 HG2 0.08 -0.00 -0.03 -0.04 2.40 2.40 2tunA1 GLN 125 HG3 0.08 -0.00 -0.24 -0.04 2.39 2.18 2tunA1 GLN 125 HE21 0.04 -0.00 -0.00 -0.04 6.97 6.97 2tunA1 GLN 125 HE22 0.06 0.00 0.00 -0.04 7.69 7.71 2tunA1 LEU 126 H 0.13 -0.03 -0.13 -0.55 8.37 7.78 2tunA1 LEU 126 HA 0.01 -0.11 0.33 -0.75 4.35 3.83 2tunA1 LEU 126 HB2 -0.07 0.10 -0.15 -0.04 1.64 1.47 2tunA1 LEU 126 HB3 -0.16 0.02 -0.09 -0.04 1.64 1.36 2tunA1 LEU 126 HG 0.15 -0.10 -0.24 -0.04 1.64 1.41 2tunA1 LEU 126 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.72 2tunA1 LEU 126 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 2tunA1 GLU 127 H -0.01 0.00 0.04 -0.55 8.60 8.09 2tunA1 GLU 127 HA 0.05 0.15 0.81 -0.75 4.29 4.54 2tunA1 GLU 127 HB2 -0.03 0.01 -0.04 -0.04 2.09 1.98 2tunA1 GLU 127 HB3 -0.01 -0.04 0.16 -0.04 1.99 2.06 2tunA1 GLU 127 HG2 0.00 -0.08 -0.09 -0.04 2.34 2.13 2tunA1 GLU 127 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.27 2tunA1 LYS 128 H 0.00 0.07 0.15 -0.55 8.42 8.09 2tunA1 LYS 128 HA -0.02 0.17 0.40 -0.75 4.32 4.12 2tunA1 LYS 128 HB2 -0.00 0.05 0.07 -0.04 1.87 1.95 2tunA1 LYS 128 HB3 0.02 0.30 0.16 -0.04 1.79 2.23 2tunA1 LYS 128 HG2 -0.00 -0.10 0.15 -0.04 1.46 1.47 2tunA1 LYS 128 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.45 2tunA1 LYS 128 HD2 0.01 0.05 0.05 -0.04 1.69 1.76 2tunA1 LYS 128 HD3 -0.00 -0.07 0.04 -0.04 1.68 1.61 2tunA1 LYS 128 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 2tunA1 LYS 128 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 2tunA1 GLY 129 H -0.04 0.38 0.28 -0.55 8.43 8.50 2tunA1 GLY 129 HA2 -0.03 0.05 0.37 -0.51 4.01 3.89 2tunA1 GLY 129 HA3 -0.03 0.06 0.64 -0.51 4.01 4.17 2tunA1 ASP 130 H -0.06 -0.03 0.27 -0.55 8.40 8.04 2tunA1 ASP 130 HA -0.05 0.22 0.88 -0.75 4.63 4.94 2tunA1 ASP 130 HB2 -0.09 -0.03 0.00 -0.04 2.71 2.55 2tunA1 ASP 130 HB3 -0.06 -0.01 -0.00 -0.04 2.70 2.58 2tunA1 ARG 131 H -0.05 0.44 0.19 -0.55 8.46 8.49 2tunA1 ARG 131 HA -0.06 0.19 0.61 -0.75 4.34 4.31 2tunA1 ARG 131 HB2 -0.04 -0.07 0.12 -0.04 1.90 1.87 2tunA1 ARG 131 HB3 -0.05 -0.05 -0.09 -0.04 1.80 1.57 2tunA1 ARG 131 HG2 -0.03 0.09 -0.13 -0.04 1.67 1.56 2tunA1 ARG 131 HG3 -0.03 -0.03 -0.10 -0.04 1.67 1.47 2tunA1 ARG 131 HD2 -0.04 -0.02 -0.17 -0.04 3.22 2.94 2tunA1 ARG 131 HD3 -0.04 0.13 -0.74 -0.04 3.22 2.53 2tunA1 LEU 132 H -0.11 0.22 0.15 -0.55 8.37 8.09 2tunA1 LEU 132 HA -0.06 0.20 0.89 -0.75 4.35 4.62 2tunA1 LEU 132 HB2 -0.05 -0.09 0.24 -0.04 1.64 1.70 2tunA1 LEU 132 HB3 0.16 0.03 0.01 -0.04 1.64 1.80 2tunA1 LEU 132 HG 0.01 -0.01 -0.11 -0.04 1.64 1.49 2tunA1 LEU 132 HD13 -0.08 0.08 -0.31 -0.04 0.93 0.57 2tunA1 LEU 132 HD23 0.11 0.00 -0.16 -0.04 0.89 0.81 2tunA1 SER 133 H -0.07 0.66 0.26 -0.55 8.46 8.76 2tunA1 SER 133 HA -0.10 0.07 0.70 -0.75 4.49 4.41 2tunA1 SER 133 HB2 -0.03 -0.03 0.18 -0.04 3.95 4.02 2tunA1 SER 133 HB3 0.00 0.03 -0.05 -0.04 3.93 3.88 2tunA1 ALA 134 H -0.20 0.27 0.18 -0.55 8.40 8.10 2tunA1 ALA 134 HA 0.06 0.18 0.83 -0.75 4.34 4.65 2tunA1 ALA 134 HB3 -0.45 0.01 0.05 -0.04 1.41 0.97 2tunA1 GLU 135 H 0.17 0.74 0.34 -0.55 8.60 9.30 2tunA1 GLU 135 HA 0.31 0.14 0.78 -0.75 4.29 4.76 2tunA1 GLU 135 HB2 0.11 -0.02 -0.06 -0.04 2.09 2.07 2tunA1 GLU 135 HB3 0.11 0.06 0.04 -0.04 1.99 2.17 2tunA1 GLU 135 HG2 0.11 0.02 0.00 -0.04 2.34 2.43 2tunA1 GLU 135 HG3 0.21 0.16 -0.53 -0.04 2.34 2.13 2tunA1 ILE 136 H 0.15 0.24 0.22 -0.55 8.25 8.31 2tunA1 ILE 136 HA 0.26 0.20 0.81 -0.75 4.18 4.69 2tunA1 ILE 136 HB 0.46 -0.08 0.10 -0.04 1.89 2.33 2tunA1 ILE 136 HG12 0.07 -0.04 -0.02 -0.04 1.49 1.47 2tunA1 ILE 136 HG13 0.08 -0.04 -0.18 -0.04 1.21 1.04 2tunA1 ILE 136 HG23 0.26 0.05 -0.06 -0.04 0.93 1.13 2tunA1 ILE 136 HD13 -0.17 0.01 -0.16 -0.04 0.88 0.52 2tunA1 ASN 137 H 0.21 0.26 0.24 -0.55 8.53 8.68 2tunA1 ASN 137 HA 0.07 0.18 0.78 -0.75 4.76 5.03 2tunA1 ASN 137 HB2 0.03 0.04 0.15 -0.04 2.88 3.05 2tunA1 ASN 137 HB3 0.05 -0.03 0.09 -0.04 2.79 2.86 2tunA1 ASN 137 HD21 -0.05 0.54 0.25 -0.04 7.03 7.73 2tunA1 ASN 137 HD22 -0.01 -0.07 0.08 -0.04 7.74 7.71 2tunA1 ARG 138 H 0.25 0.08 -0.01 -0.55 8.46 8.23 2tunA1 ARG 138 HA 0.03 0.30 0.94 -0.75 4.34 4.87 2tunA1 ARG 138 HB2 0.11 0.00 0.17 -0.04 1.90 2.14 2tunA1 ARG 138 HB3 -0.06 -0.09 0.12 -0.04 1.80 1.73 2tunA1 ARG 138 HG2 -0.02 0.11 0.04 -0.04 1.67 1.77 2tunA1 ARG 138 HG3 0.01 -0.02 -0.26 -0.04 1.67 1.37 2tunA1 ARG 138 HD2 -0.00 0.07 0.01 -0.04 3.22 3.26 2tunA1 ARG 138 HD3 0.05 0.01 0.01 -0.04 3.22 3.25 2tunA1 PRO 139 HA -0.00 0.12 0.26 -0.51 4.44 4.31 2tunA1 PRO 139 HB2 -0.03 -0.02 -0.21 -0.04 2.28 1.97 2tunA1 PRO 139 HB3 -0.06 0.04 -0.11 -0.04 2.02 1.84 2tunA1 PRO 139 HG2 -0.02 0.15 -0.20 -0.04 2.03 1.92 2tunA1 PRO 139 HG3 0.00 0.02 -0.14 -0.04 2.03 1.87 2tunA1 PRO 139 HD2 -0.00 0.16 0.02 -0.04 3.68 3.81 2tunA1 PRO 139 HD3 0.05 0.22 -0.47 -0.04 3.65 3.41 2tunA1 ASP 140 H -0.07 0.11 -0.49 -0.55 8.40 7.40 2tunA1 ASP 140 HA -0.07 0.05 0.44 -0.75 4.63 4.30 2tunA1 ASP 140 HB2 -0.17 0.02 0.08 -0.04 2.71 2.59 2tunA1 ASP 140 HB3 -0.13 0.00 0.08 -0.04 2.70 2.61 2tunA1 TYR 141 H 0.04 0.28 -0.27 -0.55 8.29 7.78 2tunA1 TYR 141 HA -0.09 0.14 0.69 -0.75 4.56 4.55 2tunA1 TYR 141 HB2 0.34 0.03 0.18 -0.04 3.06 3.57 2tunA1 TYR 141 HB3 0.14 0.27 0.31 -0.04 2.98 3.66 2tunA1 TYR 141 HD2 0.08 0.03 0.04 -0.04 7.15 7.25 2tunA1 TYR 141 HE2 0.10 -0.01 0.03 -0.04 6.85 6.93 2tunA1 LEU 142 H -0.11 0.32 -0.57 -0.55 8.37 7.46 2tunA1 LEU 142 HA -0.29 0.10 0.82 -0.75 4.35 4.23 2tunA1 LEU 142 HB2 -0.36 0.17 0.10 -0.04 1.64 1.51 2tunA1 LEU 142 HB3 -1.04 -0.02 -0.15 -0.04 1.64 0.39 2tunA1 LEU 142 HG -0.19 -0.13 -0.12 -0.04 1.64 1.16 2tunA1 LEU 142 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.67 2tunA1 LEU 142 HD23 -0.39 0.00 -0.10 -0.04 0.89 0.36 2tunA1 LEU 143 H -0.28 0.45 0.28 -0.55 8.37 8.29 2tunA1 LEU 143 HA -0.17 0.01 0.62 -0.75 4.35 4.06 2tunA1 LEU 143 HB2 -0.08 0.00 0.10 -0.04 1.64 1.63 2tunA1 LEU 143 HB3 -0.07 0.13 0.26 -0.04 1.64 1.92 2tunA1 LEU 143 HG 0.03 -0.16 -0.10 -0.04 1.64 1.37 2tunA1 LEU 143 HD13 0.07 0.00 0.04 -0.04 0.93 1.00 2tunA1 LEU 143 HD23 0.23 0.01 -0.02 -0.04 0.89 1.07 2tunA1 PHE 144 H 0.01 0.17 0.18 -0.55 8.34 8.15 2tunA1 PHE 144 HA -0.01 0.25 0.89 -0.75 4.62 5.00 2tunA1 PHE 144 HB2 -0.02 -0.01 0.07 -0.04 3.15 3.16 2tunA1 PHE 144 HB3 -0.01 0.01 0.19 -0.04 3.06 3.20 2tunA1 PHE 144 HD2 -0.04 0.01 -0.04 -0.04 7.28 7.18 2tunA1 PHE 144 HE2 -0.09 -0.05 -0.20 -0.04 7.38 7.01 2tunA1 PHE 144 HZ -0.11 0.04 -0.17 -0.04 7.32 7.04 2tunA1 ALA 145 H 0.07 0.00 -0.08 -0.55 8.40 7.85 2tunA1 ALA 145 HA 0.08 0.11 0.46 -0.75 4.34 4.23 2tunA1 ALA 145 HB3 0.06 -0.01 0.04 -0.04 1.41 1.47 2tunA1 GLU 146 H 0.06 0.06 -0.11 -0.55 8.60 8.06 2tunA1 GLU 146 HA 0.05 0.23 0.76 -0.75 4.29 4.57 2tunA1 GLU 146 HB2 0.05 0.05 -0.25 -0.04 2.09 1.90 2tunA1 GLU 146 HB3 0.05 -0.10 0.04 -0.04 1.99 1.93 2tunA1 GLU 146 HG2 0.02 0.05 -0.06 -0.04 2.34 2.31 2tunA1 GLU 146 HG3 0.02 0.05 -0.11 -0.04 2.34 2.26 2tunA1 SER 147 H 0.07 0.15 0.11 -0.55 8.46 8.25 2tunA1 SER 147 HA 0.10 0.23 0.60 -0.75 4.49 4.67 2tunA1 SER 147 HB2 0.07 0.05 0.09 -0.04 3.95 4.12 2tunA1 SER 147 HB3 0.08 0.01 0.04 -0.04 3.93 4.02 2tunA1 GLY 148 H 0.10 0.02 -0.19 -0.55 8.43 7.81 2tunA1 GLY 148 HA2 0.30 0.18 0.53 -0.51 4.01 4.51 2tunA1 GLY 148 HA3 0.18 0.04 0.25 -0.51 4.01 3.97 2tunA1 GLN 149 H 0.09 0.32 -0.83 -0.55 8.47 7.50 2tunA1 GLN 149 HA -0.02 0.07 0.61 -0.75 4.36 4.27 2tunA1 GLN 149 HB2 0.00 0.15 0.02 -0.04 2.15 2.29 2tunA1 GLN 149 HB3 0.05 -0.00 -0.11 -0.04 2.02 1.92 2tunA1 GLN 149 HG2 0.11 -0.01 -0.08 -0.04 2.40 2.38 2tunA1 GLN 149 HG3 0.09 -0.09 0.06 -0.04 2.39 2.41 2tunA1 GLN 149 HE21 0.22 -0.01 0.04 -0.04 6.97 7.19 2tunA1 GLN 149 HE22 0.13 0.70 0.01 -0.04 7.69 8.49 2tunA1 VAL 150 H 0.02 0.22 0.08 -0.55 8.24 8.00 2tunA1 VAL 150 HA -0.25 0.11 0.53 -0.75 4.13 3.76 2tunA1 VAL 150 HB -0.04 0.06 -0.10 -0.04 2.12 1.99 2tunA1 VAL 150 HG13 0.12 -0.01 0.04 -0.04 0.97 1.08 2tunA1 VAL 150 HG23 0.32 0.13 -0.02 -0.04 0.95 1.33 2tunA1 TYR 151 H -0.09 0.23 0.33 -0.55 8.29 8.21 2tunA1 TYR 151 HA -0.03 0.46 1.11 -0.75 4.56 5.35 2tunA1 TYR 151 HB2 0.16 -0.00 -0.18 -0.04 3.06 3.00 2tunA1 TYR 151 HB3 -0.41 0.06 0.05 -0.04 2.98 2.64 2tunA1 TYR 151 HD2 0.49 0.05 -0.20 -0.04 7.15 7.45 2tunA1 TYR 151 HE2 0.17 -0.02 -0.15 -0.04 6.85 6.81 2tunA1 PHE 152 H -0.19 0.42 0.40 -0.55 8.34 8.41 2tunA1 PHE 152 HA -0.43 0.13 0.81 -0.75 4.62 4.37 2tunA1 PHE 152 HB2 -1.16 0.03 0.02 -0.04 3.15 2.00 2tunA1 PHE 152 HB3 -0.48 -0.06 0.09 -0.04 3.06 2.57 2tunA1 PHE 152 HD2 -0.45 0.00 -0.10 -0.04 7.28 6.68 2tunA1 PHE 152 HE2 -0.24 -0.05 -0.15 -0.04 7.38 6.89 2tunA1 PHE 152 HZ -0.21 -0.08 -0.09 -0.04 7.32 6.90 2tunA1 GLY 153 H -1.56 0.29 0.33 -0.55 8.43 6.94 2tunA1 GLY 153 HA2 -0.50 0.66 0.98 -0.51 4.01 4.64 2tunA1 GLY 153 HA3 -1.65 -0.05 0.42 -0.51 4.01 2.21 2tunA1 ILE 154 H -0.16 0.31 0.35 -0.55 8.25 8.20 2tunA1 ILE 154 HA -0.07 0.41 0.88 -0.75 4.18 4.65 2tunA1 ILE 154 HB 0.10 -0.04 -0.04 -0.04 1.89 1.88 2tunA1 ILE 154 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.36 2tunA1 ILE 154 HG13 0.09 0.08 -0.48 -0.04 1.21 0.86 2tunA1 ILE 154 HG23 -0.07 -0.01 -0.24 -0.04 0.93 0.56 2tunA1 ILE 154 HD13 0.03 -0.01 -0.25 -0.04 0.88 0.61 2tunA1 ILE 155 H 0.16 0.06 0.15 -0.55 8.25 8.07 2tunA1 ILE 155 HA 0.09 0.33 0.59 -0.75 4.18 4.44 2tunA1 ILE 155 HB 0.11 0.07 0.07 -0.04 1.89 2.10 2tunA1 ILE 155 HG12 0.03 -0.07 -0.08 -0.04 1.49 1.34 2tunA1 ILE 155 HG13 0.01 0.01 -0.34 -0.04 1.21 0.85 2tunA1 ILE 155 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.90 2tunA1 ILE 155 HD13 0.02 -0.04 -0.08 -0.04 0.88 0.74 2tunA1 ALA 156 H 0.01 0.26 0.09 -0.55 8.40 8.21 2tunA1 ALA 156 HA -0.50 0.50 0.82 -0.75 4.34 4.40 2tunA1 ALA 156 HB3 -0.41 -0.03 0.12 -0.04 1.41 1.05 2tunA1 LEU 157 H -0.22 0.49 0.15 -0.55 8.37 8.23 2tunA1 LEU 157 HA -0.07 0.20 0.58 -0.75 4.35 4.31 2tunA1 LEU 157 HB2 -0.07 -0.03 0.02 -0.04 1.64 1.52 2tunA1 LEU 157 HB3 -0.05 0.01 0.00 -0.04 1.64 1.56 2tunA1 LEU 157 HG -0.04 0.11 -0.58 -0.04 1.64 1.09 2tunA1 LEU 157 HD13 -0.06 0.03 -0.24 -0.04 0.93 0.62 2tunA1 LEU 157 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70