============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 3 0.840 34.680 19.807 45.938 -99.200 -91.000 TRP 6 1.040 32.173 19.839 30.822 -99.200 -91.000 TRP6 6 1.020 30.002 20.721 30.513 -99.200 -91.000 PHE 16 1.000 30.864 30.905 17.235 -99.200 -91.000 TYR 21 0.840 42.935 33.974 35.108 -99.200 -91.000 TYR 48 0.840 28.084 24.411 34.821 -99.200 -91.000 HIS 55 0.900 38.492 19.850 32.258 -99.200 -91.000 TRP 65 1.040 17.959 26.367 36.999 -99.200 -91.000 TRP6 65 1.020 16.413 27.686 38.225 -99.200 -91.000 PHE 69 1.000 21.348 31.045 21.779 -99.200 -91.000 TYR 75 0.840 23.821 35.749 26.202 -99.200 -91.000 TYR 77 0.840 27.332 35.928 31.349 -99.200 -91.000 TYR 79 0.840 32.289 33.144 39.217 -99.200 -91.000 PHE 88 1.000 43.979 31.680 40.812 -99.200 -91.000 TYR 93 0.840 40.766 27.866 39.012 -99.200 -91.000 PHE 98 1.000 26.005 23.641 29.561 -99.200 -91.000 TYR 100 0.840 20.129 24.417 29.934 -99.200 -91.000 PHE 105 1.000 15.608 18.557 31.493 -99.200 -91.000 TYR 108 0.840 19.125 22.015 21.099 -99.200 -91.000 HIS 112 0.900 36.914 22.941 28.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r2cA1 LYS 36 HA -0.11 -0.11 0.22 -0.75 4.32 3.56 2r2cA1 LYS 36 HB2 0.08 -0.01 0.01 -0.04 1.87 1.92 2r2cA1 LYS 36 HB3 -0.34 0.06 -0.09 -0.04 1.79 1.37 2r2cA1 LYS 36 HG2 -0.08 -0.02 0.04 -0.04 1.46 1.36 2r2cA1 LYS 36 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 2r2cA1 LYS 36 HD2 0.10 0.02 -0.00 -0.04 1.69 1.76 2r2cA1 LYS 36 HD3 0.07 0.01 -0.01 -0.04 1.68 1.71 2r2cA1 LYS 36 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2r2cA1 LYS 36 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2r2cA1 SER 37 H -0.20 0.08 0.12 -0.55 8.46 7.92 2r2cA1 SER 37 HA -0.02 0.19 0.86 -0.75 4.49 4.78 2r2cA1 SER 37 HB2 -0.10 -0.04 -0.08 -0.04 3.95 3.70 2r2cA1 SER 37 HB3 -0.04 0.02 0.07 -0.04 3.93 3.94 2r2cA1 TYR 38 H 0.10 0.24 0.13 -0.55 8.29 8.22 2r2cA1 TYR 38 HA -0.01 0.13 0.84 -0.75 4.56 4.77 2r2cA1 TYR 38 HB2 -0.01 -0.02 -0.01 -0.04 3.06 2.99 2r2cA1 TYR 38 HB3 -0.01 0.11 0.06 -0.04 2.98 3.10 2r2cA1 TYR 38 HD2 0.00 0.00 -0.11 -0.04 7.15 7.00 2r2cA1 TYR 38 HE2 0.01 0.02 -0.09 -0.04 6.85 6.75 2r2cA1 LYS 39 H 0.08 0.12 0.13 -0.55 8.42 8.20 2r2cA1 LYS 39 HA 0.01 0.04 0.55 -0.75 4.32 4.17 2r2cA1 LYS 39 HB2 0.00 -0.01 0.12 -0.04 1.87 1.95 2r2cA1 LYS 39 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 2r2cA1 LYS 39 HG2 -0.02 0.19 -0.14 -0.04 1.46 1.45 2r2cA1 LYS 39 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.45 2r2cA1 LYS 39 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2r2cA1 LYS 39 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 2r2cA1 LYS 39 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.95 2r2cA1 LYS 39 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2r2cA1 THR 40 H 0.00 0.10 0.19 -0.55 8.28 8.03 2r2cA1 THR 40 HA 0.06 0.13 1.06 -0.75 4.39 4.89 2r2cA1 THR 40 HB 0.06 0.10 0.06 -0.04 4.32 4.50 2r2cA1 THR 40 HG23 0.04 0.03 -0.16 -0.04 1.22 1.08 2r2cA1 TRP 41 H 0.24 0.68 0.21 -0.55 7.97 8.55 2r2cA1 TRP 41 HA -0.13 0.03 0.56 -0.75 4.62 4.33 2r2cA1 TRP 41 HB2 -0.11 -0.03 -0.07 -0.04 3.23 2.99 2r2cA1 TRP 41 HB3 -0.02 0.01 0.12 -0.04 3.23 3.30 2r2cA1 TRP 41 HD1 -0.10 -0.01 -0.10 -0.04 7.22 6.96 2r2cA1 TRP 41 HE1 -0.14 -0.01 -0.16 -0.04 10.20 9.85 2r2cA1 TRP 41 HE3 -0.08 -0.01 -0.04 -0.04 7.59 7.42 2r2cA1 TRP 41 HZ2 -0.23 -0.03 -0.16 -0.04 7.44 6.99 2r2cA1 TRP 41 HZ3 -0.31 -0.01 -0.09 -0.04 7.13 6.68 2r2cA1 TRP 41 HH2 -1.34 -0.02 -0.13 -0.04 7.19 5.66 2r2cA1 ASP 42 H -0.52 0.26 0.17 -0.55 8.40 7.77 2r2cA1 ASP 42 HA -0.42 0.14 0.75 -0.75 4.63 4.34 2r2cA1 ASP 42 HB2 -0.25 -0.01 -0.01 -0.04 2.71 2.40 2r2cA1 ASP 42 HB3 -0.22 -0.01 -0.05 -0.04 2.70 2.39 2r2cA1 VAL 43 H -0.46 0.23 0.08 -0.55 8.24 7.54 2r2cA1 VAL 43 HA -0.50 0.21 0.71 -0.75 4.13 3.80 2r2cA1 VAL 43 HB -0.77 -0.04 -0.12 -0.04 2.12 1.15 2r2cA1 VAL 43 HG13 -0.23 0.00 -0.08 -0.04 0.97 0.62 2r2cA1 VAL 43 HG23 -0.24 0.04 0.01 -0.04 0.95 0.71 2r2cA1 PRO 44 HA -0.12 -0.01 0.48 -0.51 4.44 4.28 2r2cA1 PRO 44 HB2 -0.08 0.06 0.02 -0.04 2.28 2.24 2r2cA1 PRO 44 HB3 -0.07 0.01 0.07 -0.04 2.02 1.99 2r2cA1 PRO 44 HG2 -0.09 0.06 0.06 -0.04 2.03 2.02 2r2cA1 PRO 44 HG3 -0.11 0.02 0.03 -0.04 2.03 1.93 2r2cA1 PRO 44 HD2 -0.19 0.09 0.20 -0.04 3.68 3.74 2r2cA1 PRO 44 HD3 -0.25 0.17 0.08 -0.04 3.65 3.62 2r2cA1 ILE 45 H -0.07 0.05 0.10 -0.55 8.25 7.77 2r2cA1 ILE 45 HA -0.06 0.16 0.28 -0.75 4.18 3.81 2r2cA1 ILE 45 HB -0.04 -0.03 0.11 -0.04 1.89 1.89 2r2cA1 ILE 45 HG12 -0.05 0.06 0.02 -0.04 1.49 1.48 2r2cA1 ILE 45 HG13 -0.05 -0.01 0.06 -0.04 1.21 1.17 2r2cA1 ILE 45 HG23 -0.03 0.00 0.05 -0.04 0.93 0.91 2r2cA1 ILE 45 HD13 -0.03 -0.00 0.03 -0.04 0.88 0.83 2r2cA1 ALA 53 HA 0.04 -0.03 0.33 -0.75 4.34 3.92 2r2cA1 ALA 53 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2r2cA1 LYS 54 H 0.02 0.15 0.17 -0.55 8.42 8.20 2r2cA1 LYS 54 HA -0.02 0.15 0.69 -0.75 4.32 4.39 2r2cA1 LYS 54 HB2 -0.20 -0.03 0.08 -0.04 1.87 1.68 2r2cA1 LYS 54 HB3 -0.15 0.03 0.10 -0.04 1.79 1.73 2r2cA1 LYS 54 HG2 -0.04 0.02 0.07 -0.04 1.46 1.47 2r2cA1 LYS 54 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 2r2cA1 LYS 54 HD2 -0.03 -0.01 0.05 -0.04 1.69 1.66 2r2cA1 LYS 54 HD3 -0.25 0.01 0.07 -0.04 1.68 1.46 2r2cA1 LYS 54 HE2 0.07 -0.05 0.03 -0.04 2.99 3.00 2r2cA1 LYS 54 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 2r2cA1 ILE 55 H -0.02 0.31 -0.10 -0.55 8.25 7.89 2r2cA1 ILE 55 HA 0.00 0.14 0.75 -0.75 4.18 4.31 2r2cA1 ILE 55 HB -0.09 0.06 -0.30 -0.04 1.89 1.52 2r2cA1 ILE 55 HG12 0.01 0.06 -0.39 -0.04 1.49 1.14 2r2cA1 ILE 55 HG13 -0.15 -0.04 -0.29 -0.04 1.21 0.69 2r2cA1 ILE 55 HG23 -0.12 -0.02 -0.24 -0.04 0.93 0.52 2r2cA1 ILE 55 HD13 -0.31 -0.03 -0.48 -0.04 0.88 0.02 2r2cA1 ASN 56 H 0.03 0.61 0.19 -0.55 8.53 8.81 2r2cA1 ASN 56 HA -0.17 0.18 0.93 -0.75 4.76 4.96 2r2cA1 ASN 56 HB2 0.06 -0.02 0.12 -0.04 2.88 3.01 2r2cA1 ASN 56 HB3 -0.52 0.05 -0.02 -0.04 2.79 2.26 2r2cA1 ASN 56 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.98 2r2cA1 ASN 56 HD22 -0.10 0.02 0.12 -0.04 7.74 7.74 2r2cA1 ILE 57 H -0.27 0.20 0.03 -0.55 8.25 7.67 2r2cA1 ILE 57 HA -0.09 0.15 0.93 -0.75 4.18 4.42 2r2cA1 ILE 57 HB -0.13 -0.07 -0.21 -0.04 1.89 1.44 2r2cA1 ILE 57 HG12 -0.05 -0.03 -0.38 -0.04 1.49 0.99 2r2cA1 ILE 57 HG13 -0.00 0.11 -0.25 -0.04 1.21 1.03 2r2cA1 ILE 57 HG23 -0.06 0.02 -0.34 -0.04 0.93 0.51 2r2cA1 ILE 57 HD13 0.02 0.01 -0.28 -0.04 0.88 0.59 2r2cA1 PHE 58 H 0.16 0.52 0.29 -0.55 8.34 8.76 2r2cA1 PHE 58 HA 0.04 0.16 0.90 -0.75 4.62 4.97 2r2cA1 PHE 58 HB2 0.06 0.03 0.04 -0.04 3.15 3.23 2r2cA1 PHE 58 HB3 0.04 -0.01 0.01 -0.04 3.06 3.07 2r2cA1 PHE 58 HD2 0.05 0.09 -0.08 -0.04 7.28 7.31 2r2cA1 PHE 58 HE2 0.04 -0.01 -0.08 -0.04 7.38 7.29 2r2cA1 PHE 58 HZ 0.03 -0.01 -0.08 -0.04 7.32 7.22 2r2cA1 ALA 59 H 0.17 0.28 0.20 -0.55 8.40 8.51 2r2cA1 ALA 59 HA 0.11 0.31 0.83 -0.75 4.34 4.84 2r2cA1 ALA 59 HB3 0.05 -0.01 -0.14 -0.04 1.41 1.28 2r2cA1 VAL 60 H 0.06 0.61 0.34 -0.55 8.24 8.70 2r2cA1 VAL 60 HA 0.04 0.14 0.64 -0.75 4.13 4.20 2r2cA1 VAL 60 HB 0.03 -0.07 0.08 -0.04 2.12 2.13 2r2cA1 VAL 60 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 2r2cA1 VAL 60 HG23 0.04 -0.00 -0.14 -0.04 0.95 0.81 2r2cA1 ALA 61 H 0.01 0.30 0.22 -0.55 8.40 8.39 2r2cA1 ALA 61 HA -0.00 0.34 1.12 -0.75 4.34 5.04 2r2cA1 ALA 61 HB3 -0.03 0.04 -0.05 -0.04 1.41 1.32 2r2cA1 GLU 62 H -0.05 0.55 0.36 -0.55 8.60 8.91 2r2cA1 GLU 62 HA -0.04 0.10 0.72 -0.75 4.29 4.32 2r2cA1 GLU 62 HB2 0.04 0.18 0.00 -0.04 2.09 2.27 2r2cA1 GLU 62 HB3 0.01 -0.04 -0.25 -0.04 1.99 1.68 2r2cA1 GLU 62 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 2r2cA1 GLU 62 HG3 0.03 0.07 -0.39 -0.04 2.34 2.01 2r2cA1 TYR 63 H 0.12 0.75 0.13 -0.55 8.29 8.74 2r2cA1 TYR 63 HA 0.04 0.16 0.84 -0.75 4.56 4.85 2r2cA1 TYR 63 HB2 0.05 -0.09 0.13 -0.04 3.06 3.10 2r2cA1 TYR 63 HB3 0.04 0.09 0.04 -0.04 2.98 3.11 2r2cA1 TYR 63 HD2 0.05 0.07 -0.14 -0.04 7.15 7.09 2r2cA1 TYR 63 HE2 0.12 0.01 -0.06 -0.04 6.85 6.88 2r2cA1 THR 64 H 0.12 0.58 0.33 -0.55 8.28 8.76 2r2cA1 THR 64 HA 0.07 0.17 0.86 -0.75 4.39 4.74 2r2cA1 THR 64 HB 0.03 -0.03 0.05 -0.04 4.32 4.34 2r2cA1 THR 64 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 2r2cA1 ASP 65 H 0.12 0.42 0.28 -0.55 8.40 8.67 2r2cA1 ASP 65 HA 0.02 0.14 0.35 -0.75 4.63 4.39 2r2cA1 ASP 65 HB2 0.01 0.15 -0.07 -0.04 2.71 2.76 2r2cA1 ASP 65 HB3 -0.00 -0.09 -0.01 -0.04 2.70 2.55 2r2cA1 THR 66 H -0.04 0.16 0.13 -0.55 8.28 7.99 2r2cA1 THR 66 HA -0.11 0.08 0.34 -0.75 4.39 3.95 2r2cA1 THR 66 HB -0.13 -0.02 0.13 -0.04 4.32 4.27 2r2cA1 THR 66 HG23 -0.05 0.02 -0.02 -0.04 1.22 1.12 2r2cA1 GLN 67 H -0.15 0.02 -0.16 -0.55 8.47 7.63 2r2cA1 GLN 67 HA -0.28 0.26 0.92 -0.75 4.36 4.50 2r2cA1 GLN 67 HB2 -0.31 -0.05 0.11 -0.04 2.15 1.86 2r2cA1 GLN 67 HB3 -0.46 0.33 0.27 -0.04 2.02 2.12 2r2cA1 GLN 67 HG2 -2.30 0.06 -0.16 -0.04 2.40 -0.04 2r2cA1 GLN 67 HG3 -0.65 -0.16 -0.28 -0.04 2.39 1.26 2r2cA1 GLN 67 HE21 -0.16 0.00 0.01 -0.04 6.97 6.78 2r2cA1 GLN 67 HE22 -0.33 -0.03 -0.04 -0.04 7.69 7.25 2r2cA1 LYS 68 H 0.08 0.32 -0.18 -0.55 8.42 8.09 2r2cA1 LYS 68 HA 0.00 0.31 1.10 -0.75 4.32 4.98 2r2cA1 LYS 68 HB2 0.03 -0.14 -0.02 -0.04 1.87 1.70 2r2cA1 LYS 68 HB3 0.01 0.09 -0.00 -0.04 1.79 1.85 2r2cA1 LYS 68 HG2 -0.04 -0.20 -0.24 -0.04 1.46 0.94 2r2cA1 LYS 68 HG3 -0.02 0.03 -0.09 -0.04 1.46 1.34 2r2cA1 LYS 68 HD2 -0.05 0.02 -0.04 -0.04 1.69 1.57 2r2cA1 LYS 68 HD3 -0.08 0.21 -0.09 -0.04 1.68 1.68 2r2cA1 LYS 68 HE2 -0.06 -0.07 -0.08 -0.04 2.99 2.74 2r2cA1 LYS 68 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.85 2r2cA1 ILE 69 H 0.05 0.62 0.37 -0.55 8.25 8.74 2r2cA1 ILE 69 HA -0.01 0.24 1.18 -0.75 4.18 4.84 2r2cA1 ILE 69 HB -0.11 0.05 -0.04 -0.04 1.89 1.75 2r2cA1 ILE 69 HG12 0.12 0.07 -0.06 -0.04 1.49 1.57 2r2cA1 ILE 69 HG13 0.08 -0.05 -0.29 -0.04 1.21 0.90 2r2cA1 ILE 69 HG23 -0.29 -0.01 -0.35 -0.04 0.93 0.24 2r2cA1 ILE 69 HD13 -0.02 -0.00 -0.23 -0.04 0.88 0.59 2r2cA1 LYS 70 H -0.01 0.67 0.37 -0.55 8.42 8.90 2r2cA1 LYS 70 HA 0.06 0.28 0.94 -0.75 4.32 4.84 2r2cA1 LYS 70 HB2 0.03 -0.03 0.03 -0.04 1.87 1.86 2r2cA1 LYS 70 HB3 0.02 -0.01 0.10 -0.04 1.79 1.86 2r2cA1 LYS 70 HG2 0.02 -0.02 -0.27 -0.04 1.46 1.15 2r2cA1 LYS 70 HG3 0.03 0.07 0.01 -0.04 1.46 1.53 2r2cA1 LYS 70 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.56 2r2cA1 LYS 70 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.59 2r2cA1 LYS 70 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.89 2r2cA1 LYS 70 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.86 2r2cA1 VAL 71 H 0.09 0.75 0.30 -0.55 8.24 8.82 2r2cA1 VAL 71 HA 0.04 0.34 1.00 -0.75 4.13 4.75 2r2cA1 VAL 71 HB 0.03 0.05 0.14 -0.04 2.12 2.29 2r2cA1 VAL 71 HG13 0.03 -0.02 -0.34 -0.04 0.97 0.61 2r2cA1 VAL 71 HG23 0.10 0.00 -0.26 -0.04 0.95 0.75 2r2cA1 THR 72 H 0.04 0.59 0.36 -0.55 8.28 8.73 2r2cA1 THR 72 HA 0.00 0.39 1.14 -0.75 4.39 5.17 2r2cA1 THR 72 HB 0.02 0.05 0.07 -0.04 4.32 4.42 2r2cA1 THR 72 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.07 2r2cA1 VAL 73 H 0.09 0.58 0.34 -0.55 8.24 8.70 2r2cA1 VAL 73 HA 0.14 0.32 0.99 -0.75 4.13 4.83 2r2cA1 VAL 73 HB 0.16 -0.05 -0.02 -0.04 2.12 2.16 2r2cA1 VAL 73 HG13 0.07 0.02 -0.14 -0.04 0.97 0.88 2r2cA1 VAL 73 HG23 0.12 -0.01 -0.36 -0.04 0.95 0.66 2r2cA1 LYS 74 H 0.24 0.55 0.28 -0.55 8.42 8.94 2r2cA1 LYS 74 HA 0.32 0.30 0.64 -0.75 4.32 4.82 2r2cA1 LYS 74 HB2 0.11 0.02 -0.15 -0.04 1.87 1.81 2r2cA1 LYS 74 HB3 0.17 -0.08 -0.06 -0.04 1.79 1.77 2r2cA1 LYS 74 HG2 0.17 0.02 -0.21 -0.04 1.46 1.40 2r2cA1 LYS 74 HG3 0.07 0.17 -0.30 -0.04 1.46 1.37 2r2cA1 LYS 74 HD2 0.00 -0.05 -0.12 -0.04 1.69 1.48 2r2cA1 LYS 74 HD3 -0.01 -0.06 -0.15 -0.04 1.68 1.42 2r2cA1 LYS 74 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.84 2r2cA1 LYS 74 HE3 -0.01 0.33 -0.07 -0.04 2.99 3.21 2r2cA1 GLY 75 H 0.42 0.25 0.18 -0.55 8.43 8.74 2r2cA1 GLY 75 HA2 0.31 0.33 1.05 -0.51 4.01 5.18 2r2cA1 GLY 75 HA3 0.46 -0.03 0.24 -0.51 4.01 4.16 2r2cA1 LYS 76 H 0.25 0.67 0.22 -0.55 8.42 9.01 2r2cA1 LYS 76 HA 0.20 0.05 0.85 -0.75 4.32 4.67 2r2cA1 LYS 76 HB2 0.19 0.04 -0.08 -0.04 1.87 1.98 2r2cA1 LYS 76 HB3 0.33 0.01 0.08 -0.04 1.79 2.16 2r2cA1 LYS 76 HG2 0.12 0.06 -0.35 -0.04 1.46 1.25 2r2cA1 LYS 76 HG3 0.10 0.00 -0.00 -0.04 1.46 1.52 2r2cA1 LYS 76 HD2 0.05 0.00 -0.03 -0.04 1.69 1.67 2r2cA1 LYS 76 HD3 0.12 -0.01 -0.05 -0.04 1.68 1.70 2r2cA1 LYS 76 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 2r2cA1 LYS 76 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2r2cA1 ILE 77 H 0.17 0.09 0.06 -0.55 8.25 8.01 2r2cA1 ILE 77 HA 0.07 0.08 0.64 -0.75 4.18 4.21 2r2cA1 ILE 77 HB 0.08 -0.04 0.03 -0.04 1.89 1.92 2r2cA1 ILE 77 HG12 0.15 0.05 -0.12 -0.04 1.49 1.53 2r2cA1 ILE 77 HG13 0.32 -0.14 -0.07 -0.04 1.21 1.28 2r2cA1 ILE 77 HG23 0.01 0.07 -0.28 -0.04 0.93 0.69 2r2cA1 ILE 77 HD13 0.14 -0.01 -0.06 -0.04 0.88 0.91 2r2cA1 LEU 78 H 0.02 0.62 0.18 -0.55 8.37 8.64 2r2cA1 LEU 78 HA 0.05 -0.06 0.23 -0.75 4.35 3.82 2r2cA1 LEU 78 HB2 0.01 0.10 0.05 -0.04 1.64 1.76 2r2cA1 LEU 78 HB3 0.02 0.03 0.01 -0.04 1.64 1.66 2r2cA1 LEU 78 HG 0.04 -0.04 -0.02 -0.04 1.64 1.58 2r2cA1 LEU 78 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 2r2cA1 LEU 78 HD23 0.02 0.00 -0.26 -0.04 0.89 0.61 2r2cA1 GLU 79 H 0.04 0.05 0.18 -0.55 8.60 8.32 2r2cA1 GLU 79 HA 0.02 0.02 0.36 -0.75 4.29 3.94 2r2cA1 GLU 79 HB2 0.02 -0.01 0.11 -0.04 2.09 2.17 2r2cA1 GLU 79 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 2r2cA1 GLU 79 HG2 0.03 0.01 0.10 -0.04 2.34 2.44 2r2cA1 GLU 79 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 2r2cA1 GLY 80 H 0.01 0.10 0.15 -0.55 8.43 8.15 2r2cA1 GLY 80 HA2 0.01 -0.05 0.38 -0.51 4.01 3.84 2r2cA1 GLY 80 HA3 0.01 0.10 0.52 -0.51 4.01 4.12 2r2cA1 ASN 81 H 0.01 0.43 -0.36 -0.55 8.53 8.06 2r2cA1 ASN 81 HA -0.00 0.07 0.73 -0.75 4.76 4.80 2r2cA1 ASN 81 HB2 -0.00 0.46 0.11 -0.04 2.88 3.41 2r2cA1 ASN 81 HB3 -0.02 0.02 -0.02 -0.04 2.79 2.73 2r2cA1 ASN 81 HD21 -0.01 -0.06 0.05 -0.04 7.03 6.96 2r2cA1 ASN 81 HD22 -0.03 0.00 0.12 -0.04 7.74 7.79 2r2cA1 THR 82 H -0.02 0.14 0.19 -0.55 8.28 8.04 2r2cA1 THR 82 HA -0.00 0.20 0.82 -0.75 4.39 4.65 2r2cA1 THR 82 HB -0.01 -0.02 0.08 -0.04 4.32 4.33 2r2cA1 THR 82 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.09 2r2cA1 LEU 83 H -0.01 0.23 0.11 -0.55 8.37 8.16 2r2cA1 LEU 83 HA -0.15 0.19 0.79 -0.75 4.35 4.42 2r2cA1 LEU 83 HB2 -0.07 -0.00 -0.24 -0.04 1.64 1.29 2r2cA1 LEU 83 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.59 2r2cA1 LEU 83 HG -0.23 0.17 -0.11 -0.04 1.64 1.43 2r2cA1 LEU 83 HD13 -0.85 -0.00 -0.04 -0.04 0.93 0.00 2r2cA1 LEU 83 HD23 -0.08 -0.03 -0.18 -0.04 0.89 0.56 2r2cA1 PRO 84 HA 0.02 0.05 0.53 -0.51 4.44 4.53 2r2cA1 PRO 84 HB2 0.13 0.02 -0.03 -0.04 2.28 2.35 2r2cA1 PRO 84 HB3 0.05 -0.00 0.13 -0.04 2.02 2.16 2r2cA1 PRO 84 HG2 0.12 0.03 0.06 -0.04 2.03 2.20 2r2cA1 PRO 84 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 2r2cA1 PRO 84 HD2 -0.19 0.09 0.14 -0.04 3.68 3.68 2r2cA1 PRO 84 HD3 -0.09 0.18 0.11 -0.04 3.65 3.81 2r2cA1 LYS 85 H 0.03 0.06 0.17 -0.55 8.42 8.13 2r2cA1 LYS 85 HA 0.05 0.11 0.47 -0.75 4.32 4.19 2r2cA1 LYS 85 HB2 0.02 0.02 0.18 -0.04 1.87 2.05 2r2cA1 LYS 85 HB3 0.02 -0.09 0.18 -0.04 1.79 1.86 2r2cA1 LYS 85 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.26 2r2cA1 LYS 85 HG3 0.02 0.07 0.09 -0.04 1.46 1.59 2r2cA1 LYS 85 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 2r2cA1 LYS 85 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 2r2cA1 LYS 85 HE2 0.01 0.04 0.04 -0.04 2.99 3.03 2r2cA1 LYS 85 HE3 0.00 -0.03 0.05 -0.04 2.99 2.98 2r2cA1 SER 86 H 0.08 0.29 0.20 -0.55 8.46 8.48 2r2cA1 SER 86 HA -0.01 0.11 0.92 -0.75 4.49 4.75 2r2cA1 SER 86 HB2 0.15 -0.02 -0.01 -0.04 3.95 4.03 2r2cA1 SER 86 HB3 0.02 0.03 -0.06 -0.04 3.93 3.87 2r2cA1 VAL 88 HA -0.27 0.06 0.44 -0.75 4.13 3.60 2r2cA1 VAL 88 HB -0.04 -0.12 -0.05 -0.04 2.12 1.87 2r2cA1 VAL 88 HG13 -0.43 0.02 -0.04 -0.04 0.97 0.48 2r2cA1 VAL 88 HG23 -0.20 -0.02 -0.25 -0.04 0.95 0.44 2r2cA1 GLN 89 H -0.62 0.54 0.31 -0.55 8.47 8.16 2r2cA1 GLN 89 HA -0.36 0.13 0.89 -0.75 4.36 4.27 2r2cA1 GLN 89 HB2 -0.33 0.11 -0.12 -0.04 2.15 1.77 2r2cA1 GLN 89 HB3 -1.83 -0.05 0.03 -0.04 2.02 0.13 2r2cA1 GLN 89 HG2 -0.70 -0.02 -0.17 -0.04 2.40 1.46 2r2cA1 GLN 89 HG3 -0.98 -0.04 -0.44 -0.04 2.39 0.89 2r2cA1 GLN 89 HE21 -0.20 0.37 0.02 -0.04 6.97 7.12 2r2cA1 GLN 89 HE22 -0.45 0.12 0.01 -0.04 7.69 7.33 2r2cA1 VAL 90 H -0.41 0.16 0.13 -0.55 8.24 7.57 2r2cA1 VAL 90 HA -0.27 0.41 1.13 -0.75 4.13 4.65 2r2cA1 VAL 90 HB -0.37 -0.19 0.05 -0.04 2.12 1.57 2r2cA1 VAL 90 HG13 -0.13 0.01 -0.20 -0.04 0.97 0.61 2r2cA1 VAL 90 HG23 -0.12 0.02 -0.25 -0.04 0.95 0.56 2r2cA1 TYR 91 H -0.16 0.67 0.31 -0.55 8.29 8.56 2r2cA1 TYR 91 HA -0.18 0.19 1.14 -0.75 4.56 4.95 2r2cA1 TYR 91 HB2 -0.31 -0.04 0.04 -0.04 3.06 2.71 2r2cA1 TYR 91 HB3 -0.15 0.08 -0.09 -0.04 2.98 2.78 2r2cA1 TYR 91 HD2 -0.11 0.06 -0.04 -0.04 7.15 7.01 2r2cA1 TYR 91 HE2 0.31 -0.00 -0.09 -0.04 6.85 7.02 2r2cA1 LEU 92 H -0.08 0.49 0.29 -0.55 8.37 8.53 2r2cA1 LEU 92 HA -0.04 0.26 0.90 -0.75 4.35 4.71 2r2cA1 LEU 92 HB2 -0.20 -0.03 0.01 -0.04 1.64 1.39 2r2cA1 LEU 92 HB3 -0.06 -0.12 0.14 -0.04 1.64 1.56 2r2cA1 LEU 92 HG 0.26 0.07 -0.24 -0.04 1.64 1.69 2r2cA1 LEU 92 HD13 0.10 0.05 -0.04 -0.04 0.93 1.00 2r2cA1 LEU 92 HD23 0.20 -0.01 -0.16 -0.04 0.89 0.88 2r2cA1 LEU 93 H 0.02 0.77 0.33 -0.55 8.37 8.95 2r2cA1 LEU 93 HA -0.01 0.27 0.99 -0.75 4.35 4.84 2r2cA1 LEU 93 HB2 -0.03 -0.04 -0.14 -0.04 1.64 1.39 2r2cA1 LEU 93 HB3 0.03 0.01 -0.13 -0.04 1.64 1.51 2r2cA1 LEU 93 HG -0.30 -0.01 -0.32 -0.04 1.64 0.97 2r2cA1 LEU 93 HD13 -0.82 -0.01 -0.21 -0.04 0.93 -0.15 2r2cA1 LEU 93 HD23 -0.20 0.01 -0.31 -0.04 0.89 0.35 2r2cA1 GLU 94 H 0.00 0.57 0.26 -0.55 8.60 8.88 2r2cA1 GLU 94 HA -0.24 0.33 0.94 -0.75 4.29 4.57 2r2cA1 GLU 94 HB2 -0.41 -0.04 -0.14 -0.04 2.09 1.46 2r2cA1 GLU 94 HB3 -0.18 -0.04 0.01 -0.04 1.99 1.74 2r2cA1 GLU 94 HG2 -0.28 0.11 -0.35 -0.04 2.34 1.77 2r2cA1 GLU 94 HG3 -0.72 0.03 -0.09 -0.04 2.34 1.51 2r2cA1 ASP 95 H -0.10 0.74 0.26 -0.55 8.40 8.76 2r2cA1 ASP 95 HA -0.20 0.13 0.56 -0.75 4.63 4.37 2r2cA1 ASP 95 HB2 -0.02 0.00 0.07 -0.04 2.71 2.73 2r2cA1 ASP 95 HB3 -0.09 -0.06 0.14 -0.04 2.70 2.65 2r2cA1 LYS 96 H -0.11 0.65 0.30 -0.55 8.42 8.70 2r2cA1 LYS 96 HA -0.08 0.06 0.15 -0.75 4.32 3.69 2r2cA1 LYS 96 HB2 -0.10 0.10 0.04 -0.04 1.87 1.87 2r2cA1 LYS 96 HB3 -0.08 0.01 -0.00 -0.04 1.79 1.68 2r2cA1 LYS 96 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.42 2r2cA1 LYS 96 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.43 2r2cA1 LYS 96 HD2 -0.06 0.01 0.00 -0.04 1.69 1.60 2r2cA1 LYS 96 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.61 2r2cA1 LYS 96 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.91 2r2cA1 LYS 96 HE3 -0.05 0.04 0.05 -0.04 2.99 2.98 2r2cA1 ASN 114 HA -0.03 -0.12 0.34 -0.75 4.76 4.21 2r2cA1 ASN 114 HB2 -0.03 -0.01 -0.28 -0.04 2.88 2.51 2r2cA1 ASN 114 HB3 -0.02 -0.03 -0.15 -0.04 2.79 2.55 2r2cA1 ASN 114 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 2r2cA1 ASN 114 HD22 -0.00 -0.00 -0.08 -0.04 7.74 7.61 2r2cA1 HIS 115 H 0.14 0.10 0.14 -0.55 8.41 8.25 2r2cA1 HIS 115 HA 0.02 0.26 0.72 -0.75 4.63 4.87 2r2cA1 HIS 115 HB2 0.20 -0.05 0.13 -0.04 3.26 3.51 2r2cA1 HIS 115 HB3 0.06 -0.02 -0.12 -0.04 3.20 3.08 2r2cA1 HIS 115 HD2 0.06 0.01 -0.31 -0.04 6.97 6.68 2r2cA1 HIS 115 HE1 0.15 -0.01 -0.09 -0.04 7.75 7.76 2r2cA1 VAL 116 H 0.03 0.71 0.35 -0.55 8.24 8.78 2r2cA1 VAL 116 HA 0.05 0.11 0.72 -0.75 4.13 4.26 2r2cA1 VAL 116 HB -0.06 0.01 0.13 -0.04 2.12 2.16 2r2cA1 VAL 116 HG13 -0.06 0.04 -0.18 -0.04 0.97 0.73 2r2cA1 VAL 116 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2r2cA1 LEU 117 H 0.00 0.60 0.23 -0.55 8.37 8.65 2r2cA1 LEU 117 HA -0.11 0.06 0.66 -0.75 4.35 4.20 2r2cA1 LEU 117 HB2 -0.09 0.02 0.05 -0.04 1.64 1.57 2r2cA1 LEU 117 HB3 -0.28 -0.06 -0.07 -0.04 1.64 1.20 2r2cA1 LEU 117 HG -0.08 0.04 -0.40 -0.04 1.64 1.15 2r2cA1 LEU 117 HD13 -0.42 -0.01 -0.13 -0.04 0.93 0.33 2r2cA1 LEU 117 HD23 -0.38 -0.02 -0.18 -0.04 0.89 0.27 2r2cA1 ARG 118 H -0.02 0.66 0.40 -0.55 8.46 8.95 2r2cA1 ARG 118 HA 0.02 0.19 0.92 -0.75 4.34 4.72 2r2cA1 ARG 118 HB2 0.14 0.00 -0.17 -0.04 1.90 1.83 2r2cA1 ARG 118 HB3 0.17 -0.01 -0.05 -0.04 1.80 1.87 2r2cA1 ARG 118 HG2 0.00 0.08 -0.32 -0.04 1.67 1.39 2r2cA1 ARG 118 HG3 0.12 -0.02 -0.24 -0.04 1.67 1.50 2r2cA1 ARG 118 HD2 -0.12 0.09 -0.22 -0.04 3.22 2.93 2r2cA1 ARG 118 HD3 -0.09 -0.03 -0.10 -0.04 3.22 2.96 2r2cA1 GLY 119 H 0.00 0.29 0.29 -0.55 8.43 8.46 2r2cA1 GLY 119 HA2 0.09 0.12 0.55 -0.51 4.01 4.25 2r2cA1 GLY 119 HA3 0.02 0.07 0.24 -0.51 4.01 3.83 2r2cA1 ALA 120 H 0.04 0.22 0.06 -0.55 8.40 8.17 2r2cA1 ALA 120 HA 0.04 0.24 0.92 -0.75 4.34 4.78 2r2cA1 ALA 120 HB3 0.01 0.06 0.00 -0.04 1.41 1.44 2r2cA1 VAL 121 H -0.29 0.38 0.02 -0.55 8.24 7.80 2r2cA1 VAL 121 HA -0.68 0.06 0.26 -0.75 4.13 3.01 2r2cA1 VAL 121 HB -0.33 -0.01 -0.13 -0.04 2.12 1.61 2r2cA1 VAL 121 HG13 -0.17 0.01 -0.28 -0.04 0.97 0.49 2r2cA1 VAL 121 HG23 -0.54 -0.01 -0.23 -0.04 0.95 0.12 2r2cA1 ASN 122 H -0.39 0.14 -0.12 -0.55 8.53 7.62 2r2cA1 ASN 122 HA -0.41 0.25 0.91 -0.75 4.76 4.76 2r2cA1 ASN 122 HB2 -0.57 0.05 0.11 -0.04 2.88 2.42 2r2cA1 ASN 122 HB3 -1.88 -0.03 -0.08 -0.04 2.79 0.75 2r2cA1 ASN 122 HD21 -0.26 0.44 0.02 -0.04 7.03 7.19 2r2cA1 ASN 122 HD22 -0.18 -0.01 -0.03 -0.04 7.74 7.48 2r2cA1 GLY 123 H -0.14 0.31 -0.47 -0.55 8.43 7.59 2r2cA1 GLY 123 HA2 -0.07 0.02 0.32 -0.51 4.01 3.77 2r2cA1 GLY 123 HA3 -0.07 0.20 0.39 -0.51 4.01 4.02 2r2cA1 ILE 124 H -0.18 0.12 0.17 -0.55 8.25 7.81 2r2cA1 ILE 124 HA -0.20 -0.00 0.49 -0.75 4.18 3.72 2r2cA1 ILE 124 HB -0.62 0.02 0.17 -0.04 1.89 1.43 2r2cA1 ILE 124 HG12 -0.20 0.01 0.05 -0.04 1.49 1.31 2r2cA1 ILE 124 HG13 -0.18 -0.06 0.11 -0.04 1.21 1.03 2r2cA1 ILE 124 HG23 -1.24 0.01 -0.10 -0.04 0.93 -0.44 2r2cA1 ILE 124 HD13 -0.23 0.01 0.04 -0.04 0.88 0.66 2r2cA1 TRP 125 H -0.03 0.08 0.15 -0.55 7.97 7.62 2r2cA1 TRP 125 HA 0.09 -0.05 0.30 -0.75 4.62 4.21 2r2cA1 TRP 125 HB2 0.06 0.25 0.20 -0.04 3.23 3.70 2r2cA1 TRP 125 HB3 0.15 -0.04 0.05 -0.04 3.23 3.35 2r2cA1 TRP 125 HD1 0.04 -0.00 -0.02 -0.04 7.22 7.20 2r2cA1 TRP 125 HE1 0.02 -0.01 -0.05 -0.04 10.20 10.12 2r2cA1 TRP 125 HE3 0.04 0.11 -0.02 -0.04 7.59 7.69 2r2cA1 TRP 125 HZ2 0.03 -0.02 -0.03 -0.04 7.44 7.37 2r2cA1 TRP 125 HZ3 0.03 -0.02 -0.01 -0.04 7.13 7.09 2r2cA1 TRP 125 HH2 0.03 -0.03 -0.02 -0.04 7.19 7.13 2r2cA1 GLY 126 H 0.02 0.26 -0.74 -0.55 8.43 7.41 2r2cA1 GLY 126 HA2 -0.12 -0.02 0.20 -0.51 4.01 3.56 2r2cA1 GLY 126 HA3 -0.08 0.23 0.62 -0.51 4.01 4.28 2r2cA1 GLU 127 H -0.07 0.58 0.28 -0.55 8.60 8.84 2r2cA1 GLU 127 HA 0.08 0.12 0.54 -0.75 4.29 4.28 2r2cA1 GLU 127 HB2 0.13 -0.14 0.15 -0.04 2.09 2.20 2r2cA1 GLU 127 HB3 0.10 0.08 0.02 -0.04 1.99 2.15 2r2cA1 GLU 127 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.31 2r2cA1 GLU 127 HG3 0.19 0.06 -0.09 -0.04 2.34 2.45 2r2cA1 GLU 128 H 0.08 0.04 0.12 -0.55 8.60 8.30 2r2cA1 GLU 128 HA 0.03 0.09 0.33 -0.75 4.29 4.00 2r2cA1 GLU 128 HB2 0.04 -0.03 0.11 -0.04 2.09 2.18 2r2cA1 GLU 128 HB3 0.06 -0.05 0.13 -0.04 1.99 2.09 2r2cA1 GLU 128 HG2 0.03 0.07 -0.37 -0.04 2.34 2.02 2r2cA1 GLU 128 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 2r2cA1 PHE 129 H 0.14 0.59 0.60 -0.55 8.34 9.11 2r2cA1 PHE 129 HA 0.11 0.11 0.68 -0.75 4.62 4.76 2r2cA1 PHE 129 HB2 -0.06 0.12 -0.50 -0.04 3.15 2.67 2r2cA1 PHE 129 HB3 -0.02 -0.07 0.01 -0.04 3.06 2.93 2r2cA1 PHE 129 HD2 0.03 0.06 -0.15 -0.04 7.28 7.17 2r2cA1 PHE 129 HE2 0.08 -0.05 -0.16 -0.04 7.38 7.21 2r2cA1 PHE 129 HZ 0.07 -0.12 -0.36 -0.04 7.32 6.87 2r2cA1 VAL 130 H -0.33 0.25 0.12 -0.55 8.24 7.73 2r2cA1 VAL 130 HA -0.34 0.13 0.84 -0.75 4.13 4.00 2r2cA1 VAL 130 HB -0.22 -0.02 0.09 -0.04 2.12 1.93 2r2cA1 VAL 130 HG13 -0.16 0.02 -0.09 -0.04 0.97 0.70 2r2cA1 VAL 130 HG23 -0.06 0.05 -0.19 -0.04 0.95 0.70 2r2cA1 ASN 131 H -0.34 0.15 0.09 -0.55 8.53 7.88 2r2cA1 ASN 131 HA -0.29 -0.00 0.31 -0.75 4.76 4.02 2r2cA1 ASN 131 HB2 -0.06 0.02 0.12 -0.04 2.88 2.91 2r2cA1 ASN 131 HB3 -0.07 0.03 0.11 -0.04 2.79 2.81 2r2cA1 ASN 131 HD21 0.04 0.05 0.02 -0.04 7.03 7.10 2r2cA1 ASN 131 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 2r2cA1 LEU 132 H 0.05 0.44 0.34 -0.55 8.37 8.65 2r2cA1 LEU 132 HA 0.04 0.11 0.41 -0.75 4.35 4.16 2r2cA1 LEU 132 HB2 -0.04 0.16 0.06 -0.04 1.64 1.77 2r2cA1 LEU 132 HB3 -0.02 -0.04 0.15 -0.04 1.64 1.70 2r2cA1 LEU 132 HG 0.01 -0.11 -0.27 -0.04 1.64 1.22 2r2cA1 LEU 132 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 2r2cA1 LEU 132 HD23 0.05 0.04 0.09 -0.04 0.89 1.03 2r2cA1 LYS 133 H -0.16 0.36 -0.48 -0.55 8.42 7.58 2r2cA1 LYS 133 HA -0.19 0.01 0.48 -0.75 4.32 3.87 2r2cA1 LYS 133 HB2 -0.28 -0.03 0.00 -0.04 1.87 1.52 2r2cA1 LYS 133 HB3 -0.44 0.02 0.10 -0.04 1.79 1.43 2r2cA1 LYS 133 HG2 -0.96 0.04 -0.40 -0.04 1.46 0.09 2r2cA1 LYS 133 HG3 -0.36 -0.02 0.01 -0.04 1.46 1.04 2r2cA1 LYS 133 HD2 -0.26 -0.04 -0.02 -0.04 1.69 1.33 2r2cA1 LYS 133 HD3 -0.49 -0.00 -0.02 -0.04 1.68 1.13 2r2cA1 LYS 133 HE2 -0.64 -0.00 -0.06 -0.04 2.99 2.24 2r2cA1 LYS 133 HE3 -0.28 0.00 -0.01 -0.04 2.99 2.67 2r2cA1 ASP 134 H -0.18 0.10 0.21 -0.55 8.40 7.98 2r2cA1 ASP 134 HA -0.03 0.23 0.94 -0.75 4.63 5.01 2r2cA1 ASP 134 HB2 -0.10 -0.06 0.17 -0.04 2.71 2.68 2r2cA1 ASP 134 HB3 -0.06 0.02 0.00 -0.04 2.70 2.62 2r2cA1 TYR 135 H 0.13 0.80 0.39 -0.55 8.29 9.06 2r2cA1 TYR 135 HA -0.21 0.14 0.86 -0.75 4.56 4.59 2r2cA1 TYR 135 HB2 -0.12 -0.08 0.09 -0.04 3.06 2.91 2r2cA1 TYR 135 HB3 -0.58 0.01 -0.02 -0.04 2.98 2.35 2r2cA1 TYR 135 HD2 0.04 0.09 -0.09 -0.04 7.15 7.14 2r2cA1 TYR 135 HE2 0.08 -0.01 -0.03 -0.04 6.85 6.85 2r2cA1 LEU 136 H -0.34 0.25 0.16 -0.55 8.37 7.90 2r2cA1 LEU 136 HA -0.15 0.25 0.98 -0.75 4.35 4.67 2r2cA1 LEU 136 HB2 -0.08 0.01 -0.12 -0.04 1.64 1.41 2r2cA1 LEU 136 HB3 -0.10 -0.02 0.09 -0.04 1.64 1.56 2r2cA1 LEU 136 HG -0.03 -0.01 -0.26 -0.04 1.64 1.30 2r2cA1 LEU 136 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 2r2cA1 LEU 136 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 2r2cA1 TYR 137 H -0.00 0.74 0.36 -0.55 8.29 8.83 2r2cA1 TYR 137 HA 0.05 0.18 0.98 -0.75 4.56 5.01 2r2cA1 TYR 137 HB2 0.01 -0.06 -0.04 -0.04 3.06 2.93 2r2cA1 TYR 137 HB3 0.04 0.13 -0.05 -0.04 2.98 3.06 2r2cA1 TYR 137 HD2 0.02 0.03 -0.11 -0.04 7.15 7.05 2r2cA1 TYR 137 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.69 2r2cA1 THR 138 H 0.19 0.26 0.25 -0.55 8.28 8.43 2r2cA1 THR 138 HA 0.11 0.30 0.93 -0.75 4.39 4.98 2r2cA1 THR 138 HB 0.05 0.01 0.15 -0.04 4.32 4.50 2r2cA1 THR 138 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 2r2cA1 TYR 139 H 0.11 0.44 0.28 -0.55 8.29 8.56 2r2cA1 TYR 139 HA -0.00 0.13 0.79 -0.75 4.56 4.73 2r2cA1 TYR 139 HB2 -0.00 0.05 -0.48 -0.04 3.06 2.59 2r2cA1 TYR 139 HB3 -0.01 -0.07 -0.18 -0.04 2.98 2.68 2r2cA1 TYR 139 HD2 -0.02 0.07 -0.16 -0.04 7.15 6.99 2r2cA1 TYR 139 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.75 2r2cA1 ALA 140 H -0.65 0.20 0.13 -0.55 8.40 7.54 2r2cA1 ALA 140 HA -0.12 0.18 1.00 -0.75 4.34 4.64 2r2cA1 ALA 140 HB3 -0.20 0.01 0.09 -0.04 1.41 1.26 2r2cA1 VAL 141 H -0.08 0.63 0.25 -0.55 8.24 8.49 2r2cA1 VAL 141 HA 0.05 0.06 0.57 -0.75 4.13 4.06 2r2cA1 VAL 141 HB -0.14 -0.03 0.04 -0.04 2.12 1.95 2r2cA1 VAL 141 HG13 -0.32 0.00 -0.21 -0.04 0.97 0.41 2r2cA1 VAL 141 HG23 0.08 -0.00 -0.20 -0.04 0.95 0.79 2r2cA1 GLU 142 H 0.04 0.24 0.13 -0.55 8.60 8.47 2r2cA1 GLU 142 HA -0.06 0.15 0.72 -0.75 4.29 4.34 2r2cA1 GLU 142 HB2 0.01 -0.03 0.02 -0.04 2.09 2.05 2r2cA1 GLU 142 HB3 0.00 0.10 0.01 -0.04 1.99 2.06 2r2cA1 GLU 142 HG2 -0.09 -0.01 -0.57 -0.04 2.34 1.62 2r2cA1 GLU 142 HG3 -0.06 -0.05 -0.09 -0.04 2.34 2.10 2r2cA1 PRO 143 HA 0.27 0.06 0.53 -0.51 4.44 4.79 2r2cA1 PRO 143 HB2 0.12 0.25 -0.16 -0.04 2.28 2.46 2r2cA1 PRO 143 HB3 0.27 0.02 -0.26 -0.04 2.02 2.01 2r2cA1 PRO 143 HG2 0.08 0.03 -0.06 -0.04 2.03 2.04 2r2cA1 PRO 143 HG3 0.15 -0.07 -0.06 -0.04 2.03 2.00 2r2cA1 PRO 143 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 2r2cA1 PRO 143 HD3 0.10 0.08 0.03 -0.04 3.65 3.82 2r2cA1 LEU 144 H 0.06 0.10 0.07 -0.55 8.37 8.05 2r2cA1 LEU 144 HA 0.03 0.03 0.45 -0.75 4.35 4.10 2r2cA1 LEU 144 HB2 -0.03 0.03 0.02 -0.04 1.64 1.62 2r2cA1 LEU 144 HB3 -0.00 0.02 0.03 -0.04 1.64 1.65 2r2cA1 LEU 144 HG -0.11 -0.02 0.05 -0.04 1.64 1.51 2r2cA1 LEU 144 HD13 -0.48 0.01 -0.03 -0.04 0.93 0.39 2r2cA1 LEU 144 HD23 -0.16 0.01 0.01 -0.04 0.89 0.71 2r2cA1 SER 145 H 0.05 0.05 0.12 -0.55 8.46 8.14 2r2cA1 SER 145 HA 0.04 0.00 0.31 -0.75 4.49 4.09 2r2cA1 SER 145 HB2 0.05 0.00 0.12 -0.04 3.95 4.07 2r2cA1 SER 145 HB3 0.03 -0.01 0.02 -0.04 3.93 3.93 2r2cA1 GLY 146 H 0.03 0.07 0.10 -0.55 8.43 8.08 2r2cA1 GLY 146 HA2 0.03 -0.02 0.22 -0.51 4.01 3.73 2r2cA1 GLY 146 HA3 0.03 0.08 0.28 -0.51 4.01 3.89 2r2cA1 SER 148 HA 0.08 -0.09 0.21 -0.75 4.49 3.94 2r2cA1 SER 148 HB2 0.06 -0.03 0.01 -0.04 3.95 3.95 2r2cA1 SER 148 HB3 0.04 -0.00 0.04 -0.04 3.93 3.96 2r2cA1 PHE 149 H 0.21 0.08 0.09 -0.55 8.34 8.17 2r2cA1 PHE 149 HA 0.14 0.13 0.71 -0.75 4.62 4.84 2r2cA1 PHE 149 HB2 0.03 0.04 0.04 -0.04 3.15 3.21 2r2cA1 PHE 149 HB3 0.01 -0.04 0.14 -0.04 3.06 3.12 2r2cA1 PHE 149 HD2 -0.03 -0.01 -0.14 -0.04 7.28 7.06 2r2cA1 PHE 149 HE2 -0.41 0.00 -0.09 -0.04 7.38 6.85 2r2cA1 PHE 149 HZ -0.18 0.08 0.03 -0.04 7.32 7.22 2r2cA1 VAL 150 H -0.17 0.29 0.09 -0.55 8.24 7.90 2r2cA1 VAL 150 HA -0.26 0.14 0.87 -0.75 4.13 4.12 2r2cA1 VAL 150 HB -0.13 0.03 0.17 -0.04 2.12 2.15 2r2cA1 VAL 150 HG13 -0.09 -0.04 -0.04 -0.04 0.97 0.75 2r2cA1 VAL 150 HG23 -0.06 0.06 -0.18 -0.04 0.95 0.73 2r2cA1 ALA 151 H -0.44 0.20 0.07 -0.55 8.40 7.68 2r2cA1 ALA 151 HA -0.41 0.09 0.20 -0.75 4.34 3.47 2r2cA1 ALA 151 HB3 -0.22 0.03 0.10 -0.04 1.41 1.27 2r2cA1 GLU 152 H -0.06 0.03 -0.17 -0.55 8.60 7.85 2r2cA1 GLU 152 HA 0.09 0.14 0.38 -0.75 4.29 4.15 2r2cA1 GLU 152 HB2 -0.01 0.04 -0.02 -0.04 2.09 2.05 2r2cA1 GLU 152 HB3 0.02 0.03 0.12 -0.04 1.99 2.12 2r2cA1 GLU 152 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 2r2cA1 GLU 152 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 2r2cA1 ASN 153 H -0.03 0.32 -0.32 -0.55 8.53 7.95 2r2cA1 ASN 153 HA -0.05 0.13 0.67 -0.75 4.76 4.76 2r2cA1 ASN 153 HB2 -0.25 0.10 0.12 -0.04 2.88 2.82 2r2cA1 ASN 153 HB3 -0.22 0.04 0.21 -0.04 2.79 2.78 2r2cA1 ASN 153 HD21 -0.08 -0.05 0.01 -0.04 7.03 6.87 2r2cA1 ASN 153 HD22 -0.12 0.04 0.05 -0.04 7.74 7.67 2r2cA1 TYR 154 H 0.25 0.32 -0.21 -0.55 8.29 8.10 2r2cA1 TYR 154 HA 0.07 0.31 1.04 -0.75 4.56 5.23 2r2cA1 TYR 154 HB2 0.19 0.07 0.09 -0.04 3.06 3.36 2r2cA1 TYR 154 HB3 0.10 -0.03 0.04 -0.04 2.98 3.05 2r2cA1 TYR 154 HD2 0.02 0.06 -0.07 -0.04 7.15 7.12 2r2cA1 TYR 154 HE2 -0.07 -0.08 -0.13 -0.04 6.85 6.52 2r2cA1 SER 155 H 0.16 0.55 0.36 -0.55 8.46 8.98 2r2cA1 SER 155 HA 0.08 0.08 0.62 -0.75 4.49 4.52 2r2cA1 SER 155 HB2 0.13 0.14 0.07 -0.04 3.95 4.26 2r2cA1 SER 155 HB3 0.09 0.07 -0.20 -0.04 3.93 3.84 2r2cA1 ILE 156 H 0.08 0.73 0.29 -0.55 8.25 8.80 2r2cA1 ILE 156 HA -0.08 0.29 1.10 -0.75 4.18 4.74 2r2cA1 ILE 156 HB -0.01 0.01 -0.04 -0.04 1.89 1.82 2r2cA1 ILE 156 HG12 -0.02 -0.05 -0.53 -0.04 1.49 0.85 2r2cA1 ILE 156 HG13 -0.04 -0.04 -0.21 -0.04 1.21 0.88 2r2cA1 ILE 156 HG23 -0.05 -0.01 -0.30 -0.04 0.93 0.53 2r2cA1 ILE 156 HD13 -0.08 0.02 -0.13 -0.04 0.88 0.66 2r2cA1 VAL 157 H -0.24 0.58 0.33 -0.55 8.24 8.37 2r2cA1 VAL 157 HA -0.22 0.35 1.07 -0.75 4.13 4.57 2r2cA1 VAL 157 HB -1.04 -0.02 -0.07 -0.04 2.12 0.94 2r2cA1 VAL 157 HG13 -1.00 -0.01 -0.06 -0.04 0.97 -0.14 2r2cA1 VAL 157 HG23 -0.56 0.01 -0.14 -0.04 0.95 0.21 2r2cA1 ALA 158 H -0.06 0.65 0.31 -0.55 8.40 8.76 2r2cA1 ALA 158 HA -0.13 0.36 0.97 -0.75 4.34 4.79 2r2cA1 ALA 158 HB3 -0.04 -0.02 -0.08 -0.04 1.41 1.23 2r2cA1 PHE 159 H -0.31 0.62 0.31 -0.55 8.34 8.42 2r2cA1 PHE 159 HA -0.01 0.17 0.83 -0.75 4.62 4.85 2r2cA1 PHE 159 HB2 0.14 0.10 0.10 -0.04 3.15 3.44 2r2cA1 PHE 159 HB3 0.14 -0.04 -0.09 -0.04 3.06 3.03 2r2cA1 PHE 159 HD2 0.04 -0.03 -0.32 -0.04 7.28 6.94 2r2cA1 PHE 159 HE2 -0.12 -0.00 -0.16 -0.04 7.38 7.05 2r2cA1 PHE 159 HZ 0.11 -0.00 -0.11 -0.04 7.32 7.28 2r2cA1 VAL 160 H 0.15 0.47 0.29 -0.55 8.24 8.61 2r2cA1 VAL 160 HA -0.16 0.22 0.92 -0.75 4.13 4.35 2r2cA1 VAL 160 HB -0.13 -0.08 0.05 -0.04 2.12 1.92 2r2cA1 VAL 160 HG13 -0.34 0.01 -0.18 -0.04 0.97 0.42 2r2cA1 VAL 160 HG23 -0.47 0.01 -0.23 -0.04 0.95 0.22 2r2cA1 TYR 161 H -0.23 0.30 0.22 -0.55 8.29 8.03 2r2cA1 TYR 161 HA -0.00 0.24 1.08 -0.75 4.56 5.12 2r2cA1 TYR 161 HB2 0.13 0.12 -0.24 -0.04 3.06 3.03 2r2cA1 TYR 161 HB3 0.32 -0.04 -0.24 -0.04 2.98 2.98 2r2cA1 TYR 161 HD2 0.01 0.05 -0.31 -0.04 7.15 6.87 2r2cA1 TYR 161 HE2 -0.01 0.03 -0.13 -0.04 6.85 6.69 2r2cA1 ASP 162 H -0.07 0.65 0.13 -0.55 8.40 8.56 2r2cA1 ASP 162 HA 0.19 0.20 0.51 -0.75 4.63 4.77 2r2cA1 ASP 162 HB2 -0.16 0.14 0.12 -0.04 2.71 2.77 2r2cA1 ASP 162 HB3 -0.05 -0.26 0.17 -0.04 2.70 2.51 2r2cA1 VAL 163 H 0.05 0.64 0.35 -0.55 8.24 8.73 2r2cA1 VAL 163 HA 0.21 0.12 0.28 -0.75 4.13 3.99 2r2cA1 VAL 163 HB 0.01 -0.02 0.06 -0.04 2.12 2.12 2r2cA1 VAL 163 HG13 0.00 0.00 -0.10 -0.04 0.97 0.84 2r2cA1 VAL 163 HG23 -0.04 0.00 -0.06 -0.04 0.95 0.81 2r2cA1 GLN 164 H -0.02 -0.00 -0.20 -0.55 8.47 7.71 2r2cA1 GLN 164 HA -0.16 0.22 0.65 -0.75 4.36 4.33 2r2cA1 GLN 164 HB2 -0.08 -0.07 0.09 -0.04 2.15 2.05 2r2cA1 GLN 164 HB3 -0.12 0.04 -0.00 -0.04 2.02 1.90 2r2cA1 GLN 164 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.26 2r2cA1 GLN 164 HG3 -0.03 0.00 0.02 -0.04 2.39 2.34 2r2cA1 GLN 164 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.89 2r2cA1 GLN 164 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 2r2cA1 THR 165 H -0.17 -0.03 -0.03 -0.55 8.28 7.51 2r2cA1 THR 165 HA -0.45 0.23 0.59 -0.75 4.39 4.01 2r2cA1 THR 165 HB -0.13 0.07 0.11 -0.04 4.32 4.33 2r2cA1 THR 165 HG23 -0.08 0.00 -0.00 -0.04 1.22 1.10 2r2cA1 PHE 166 H -0.13 0.29 -0.22 -0.55 8.34 7.73 2r2cA1 PHE 166 HA 0.12 0.19 0.21 -0.75 4.62 4.38 2r2cA1 PHE 166 HB2 -0.04 0.09 0.09 -0.04 3.15 3.25 2r2cA1 PHE 166 HB3 -0.06 -0.04 0.08 -0.04 3.06 2.99 2r2cA1 PHE 166 HD2 0.02 0.03 -0.13 -0.04 7.28 7.16 2r2cA1 PHE 166 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2r2cA1 PHE 166 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.19 2r2cA1 GLU 167 H -0.08 -0.09 -0.51 -0.55 8.60 7.37 2r2cA1 GLU 167 HA -0.08 0.11 0.44 -0.75 4.29 4.01 2r2cA1 GLU 167 HB2 -0.14 0.05 0.03 -0.04 2.09 2.00 2r2cA1 GLU 167 HB3 -0.42 -0.14 0.06 -0.04 1.99 1.45 2r2cA1 GLU 167 HG2 -0.47 0.02 -0.51 -0.04 2.34 1.34 2r2cA1 GLU 167 HG3 -0.14 0.07 -0.02 -0.04 2.34 2.21 2r2cA1 VAL 168 H -0.07 0.18 0.19 -0.55 8.24 7.99 2r2cA1 VAL 168 HA 0.11 0.11 0.79 -0.75 4.13 4.39 2r2cA1 VAL 168 HB -0.04 0.01 0.16 -0.04 2.12 2.21 2r2cA1 VAL 168 HG13 0.13 -0.02 -0.19 -0.04 0.97 0.85 2r2cA1 VAL 168 HG23 -0.00 0.03 0.00 -0.04 0.95 0.94 2r2cA1 TYR 169 H 0.09 0.63 0.36 -0.55 8.29 8.81 2r2cA1 TYR 169 HA 0.02 0.12 0.56 -0.75 4.56 4.50 2r2cA1 TYR 169 HB2 -0.04 0.02 0.01 -0.04 3.06 3.01 2r2cA1 TYR 169 HB3 -0.03 -0.08 -0.03 -0.04 2.98 2.81 2r2cA1 TYR 169 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.97 2r2cA1 TYR 169 HE2 0.01 -0.00 -0.08 -0.04 6.85 6.73 2r2cA1 ASP 170 H 0.14 0.24 0.20 -0.55 8.40 8.44 2r2cA1 ASP 170 HA 0.06 0.16 0.31 -0.75 4.63 4.40 2r2cA1 ASP 170 HB2 0.00 0.23 -0.05 -0.04 2.71 2.85 2r2cA1 ASP 170 HB3 -0.04 -0.17 -0.11 -0.04 2.70 2.34 2r2cA1 VAL 171 H 0.05 0.35 0.23 -0.55 8.24 8.32 2r2cA1 VAL 171 HA 0.18 0.22 0.95 -0.75 4.13 4.73 2r2cA1 VAL 171 HB 0.13 -0.01 0.00 -0.04 2.12 2.20 2r2cA1 VAL 171 HG13 0.24 -0.01 -0.19 -0.04 0.97 0.98 2r2cA1 VAL 171 HG23 0.18 -0.01 -0.26 -0.04 0.95 0.82 2r2cA1 VAL 172 H 0.05 0.70 0.33 -0.55 8.24 8.77 2r2cA1 VAL 172 HA 0.04 0.12 0.61 -0.75 4.13 4.14 2r2cA1 VAL 172 HB -0.06 0.24 0.02 -0.04 2.12 2.28 2r2cA1 VAL 172 HG13 0.01 -0.04 -0.23 -0.04 0.97 0.67 2r2cA1 VAL 172 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.91 2r2cA1 HIS 173 H 0.11 0.24 0.12 -0.55 8.41 8.34 2r2cA1 HIS 173 HA -0.10 0.28 1.07 -0.75 4.63 5.13 2r2cA1 HIS 173 HB2 -0.03 -0.05 -0.06 -0.04 3.26 3.09 2r2cA1 HIS 173 HB3 -0.02 -0.01 0.12 -0.04 3.20 3.24 2r2cA1 HIS 173 HD2 -0.14 0.24 0.02 -0.04 6.97 7.05 2r2cA1 HIS 173 HE1 -0.96 -0.00 -0.13 -0.04 7.75 6.61 2r2cA1 VAL 174 H 0.16 0.76 0.34 -0.55 8.24 8.96 2r2cA1 VAL 174 HA 0.01 0.15 1.00 -0.75 4.13 4.53 2r2cA1 VAL 174 HB 0.03 0.06 0.12 -0.04 2.12 2.29 2r2cA1 VAL 174 HG13 0.05 0.03 -0.18 -0.04 0.97 0.83 2r2cA1 VAL 174 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.76 2r2cA1 LYS 175 H -0.01 0.09 0.17 -0.55 8.42 8.12 2r2cA1 LYS 175 HA 0.01 0.16 0.70 -0.75 4.32 4.44 2r2cA1 LYS 175 HB2 0.02 -0.04 0.01 -0.04 1.87 1.82 2r2cA1 LYS 175 HB3 0.04 0.08 0.08 -0.04 1.79 1.94 2r2cA1 LYS 175 HG2 -0.02 0.07 0.03 -0.04 1.46 1.49 2r2cA1 LYS 175 HG3 -0.02 -0.06 0.08 -0.04 1.46 1.42 2r2cA1 LYS 175 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2r2cA1 LYS 175 HD3 0.02 0.05 0.02 -0.04 1.68 1.73 2r2cA1 LYS 175 HE2 -0.01 0.03 0.00 -0.04 2.99 2.96 2r2cA1 LYS 175 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2r2cA1 ILE 176 H 0.05 0.32 0.13 -0.55 8.25 8.21 2r2cA1 ILE 176 HA -0.07 0.14 0.70 -0.75 4.18 4.20 2r2cA1 ILE 176 HB -0.09 0.09 0.04 -0.04 1.89 1.89 2r2cA1 ILE 176 HG12 -0.10 -0.03 -0.27 -0.04 1.49 1.04 2r2cA1 ILE 176 HG13 0.00 -0.01 -0.28 -0.04 1.21 0.88 2r2cA1 ILE 176 HG23 -0.76 -0.01 -0.33 -0.04 0.93 -0.22 2r2cA1 ILE 176 HD13 -0.05 0.01 -0.26 -0.04 0.88 0.54 2r2cA1 ASN 177 H -0.00 0.62 0.21 -0.55 8.53 8.81 2r2cA1 ASN 177 HA 0.08 0.05 0.34 -0.75 4.76 4.47 2r2cA1 ASN 177 HB2 0.04 -0.01 0.22 -0.04 2.88 3.08 2r2cA1 ASN 177 HB3 0.05 0.04 0.10 -0.04 2.79 2.94 2r2cA1 ASN 177 HD21 0.03 -0.05 0.06 -0.04 7.03 7.03 2r2cA1 ASN 177 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74 2r2cA1 PRO 178 HA 0.22 0.03 0.52 -0.51 4.44 4.70 2r2cA1 PRO 178 HB2 0.06 0.15 0.00 -0.04 2.28 2.46 2r2cA1 PRO 178 HB3 0.07 -0.03 0.15 -0.04 2.02 2.17 2r2cA1 PRO 178 HG2 0.05 0.01 0.08 -0.04 2.03 2.14 2r2cA1 PRO 178 HG3 0.08 0.03 0.11 -0.04 2.03 2.21 2r2cA1 PRO 178 HD2 0.07 0.07 0.18 -0.04 3.68 3.96 2r2cA1 PRO 178 HD3 0.09 0.13 0.23 -0.04 3.65 4.06 2r2cA1 GLN 179 H 0.11 0.01 0.12 -0.55 8.47 8.17 2r2cA1 GLN 179 HA 0.08 0.19 0.57 -0.75 4.36 4.44 2r2cA1 GLN 179 HB2 0.04 -0.06 0.01 -0.04 2.15 2.10 2r2cA1 GLN 179 HB3 0.05 0.04 -0.01 -0.04 2.02 2.05 2r2cA1 GLN 179 HG2 0.10 0.22 -0.30 -0.04 2.40 2.38 2r2cA1 GLN 179 HG3 0.08 -0.08 -0.06 -0.04 2.39 2.30 2r2cA1 GLN 179 HE21 0.01 -0.06 -0.12 -0.04 6.97 6.76 2r2cA1 GLN 179 HE22 0.01 0.02 -0.28 -0.04 7.69 7.40 2r2cA1 SER 180 H 0.04 0.10 0.06 -0.55 8.46 8.11 2r2cA1 SER 180 HA 0.03 0.22 0.61 -0.75 4.49 4.59 2r2cA1 SER 180 HB2 0.02 -0.03 0.03 -0.04 3.95 3.94 2r2cA1 SER 180 HB3 0.03 0.11 -0.17 -0.04 3.93 3.87