============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 5 0.840 15.528 48.972 26.803 -99.200 -91.000 TYR 12 0.840 22.331 53.669 25.871 -99.200 -91.000 TRP 13 1.040 17.333 59.785 21.937 -99.200 -91.000 TRP6 13 1.020 18.030 61.194 20.182 -99.200 -91.000 TYR 25 0.840 21.000 38.836 13.412 -99.200 -91.000 TYR 28 0.840 24.088 34.798 15.967 -99.200 -91.000 TYR 37 0.840 32.127 42.800 24.225 -99.200 -91.000 HIS 39 0.900 31.314 36.372 25.932 -99.200 -91.000 TYR 41 0.840 23.245 38.239 29.761 -99.200 -91.000 HIS 42 0.900 25.713 30.360 30.046 -99.200 -91.000 TYR 44 0.840 26.166 35.614 36.415 -99.200 -91.000 PHE 47 1.000 19.080 41.192 34.011 -99.200 -91.000 PHE 49 1.000 17.323 39.523 29.021 -99.200 -91.000 TYR 55 0.840 17.813 35.584 26.042 -99.200 -91.000 TYR 56 0.840 24.203 34.615 20.582 -99.200 -91.000 TYR 58 0.840 28.425 44.742 19.083 -99.200 -91.000 TYR 64 0.840 23.764 58.692 23.198 -99.200 -91.000 TYR 67 0.840 32.865 47.372 21.137 -99.200 -91.000 PHE 79 1.000 22.651 40.295 19.243 -99.200 -91.000 HIS 91 0.900 29.056 44.895 33.651 -99.200 -91.000 PHE 99 1.000 26.015 42.812 32.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rdsA1 GLU 1 HA -1.65 -0.10 0.14 -0.75 4.29 1.93 1rdsA1 GLU 1 HB2 -1.85 -0.00 0.10 -0.04 2.09 0.29 1rdsA1 GLU 1 HB3 -1.20 -0.02 0.07 -0.04 1.99 0.80 1rdsA1 GLU 1 HG2 -0.35 0.01 0.02 -0.04 2.34 1.97 1rdsA1 GLU 1 HG3 -0.33 -0.00 -0.01 -0.04 2.34 1.95 1rdsA1 SER 2 H -0.29 0.09 0.10 -0.55 8.46 7.81 1rdsA1 SER 2 HA -0.08 0.16 0.64 -0.75 4.49 4.46 1rdsA1 SER 2 HB2 -0.04 0.01 0.06 -0.04 3.95 3.93 1rdsA1 SER 2 HB3 -0.10 0.02 0.03 -0.04 3.93 3.84 1rdsA1 CYS 3 H 0.05 0.15 0.03 -0.55 8.50 8.18 1rdsA1 CYS 3 HA 0.26 0.09 0.35 -0.75 4.58 4.52 1rdsA1 CYS 3 HB2 0.06 -0.04 0.07 -0.04 2.97 3.03 1rdsA1 CYS 3 HB3 0.10 0.13 -0.18 -0.04 2.97 2.99 1rdsA1 GLU 4 H 0.18 0.25 0.37 -0.55 8.60 8.85 1rdsA1 GLU 4 HA -0.06 -0.01 0.37 -0.75 4.29 3.83 1rdsA1 GLU 4 HB2 0.11 -0.17 0.05 -0.04 2.09 2.04 1rdsA1 GLU 4 HB3 0.25 -0.03 0.01 -0.04 1.99 2.18 1rdsA1 GLU 4 HG2 -0.22 0.01 -0.12 -0.04 2.34 1.97 1rdsA1 GLU 4 HG3 -0.14 0.02 0.03 -0.04 2.34 2.21 1rdsA1 TYR 5 H 0.31 0.23 0.12 -0.55 8.29 8.39 1rdsA1 TYR 5 HA 0.07 0.48 1.15 -0.75 4.56 5.50 1rdsA1 TYR 5 HB2 0.14 -0.13 -0.03 -0.04 3.06 3.00 1rdsA1 TYR 5 HB3 0.09 -0.01 -0.13 -0.04 2.98 2.88 1rdsA1 TYR 5 HD2 0.02 0.02 -0.17 -0.04 7.15 6.97 1rdsA1 TYR 5 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 1rdsA1 THR 6 H 0.17 0.77 0.20 -0.55 8.28 8.88 1rdsA1 THR 6 HA 0.12 0.28 0.87 -0.75 4.39 4.90 1rdsA1 THR 6 HB 0.06 -0.13 -0.09 -0.04 4.32 4.13 1rdsA1 THR 6 HG23 0.04 0.01 -0.42 -0.04 1.22 0.81 1rdsA1 CYS 7 H 0.13 0.72 0.11 -0.55 8.50 8.91 1rdsA1 CYS 7 HA 0.10 0.10 0.65 -0.75 4.58 4.68 1rdsA1 CYS 7 HB2 0.28 0.01 0.11 -0.04 2.97 3.33 1rdsA1 CYS 7 HB3 0.14 -0.05 -0.04 -0.04 2.97 2.98 1rdsA1 GLY 8 H 0.06 0.27 0.07 -0.55 8.43 8.28 1rdsA1 GLY 8 HA2 0.04 0.09 0.29 -0.51 4.01 3.92 1rdsA1 GLY 8 HA3 0.04 -0.04 0.46 -0.51 4.01 3.96 1rdsA1 SER 9 H 0.01 0.11 0.24 -0.55 8.46 8.27 1rdsA1 SER 9 HA 0.01 0.21 0.69 -0.75 4.49 4.65 1rdsA1 SER 9 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 1rdsA1 SER 9 HB3 0.01 -0.01 -0.04 -0.04 3.93 3.84 1rdsA1 THR 10 H -0.01 0.67 -0.03 -0.55 8.28 8.37 1rdsA1 THR 10 HA -0.10 0.18 0.90 -0.75 4.39 4.62 1rdsA1 THR 10 HB -0.14 -0.03 0.11 -0.04 4.32 4.22 1rdsA1 THR 10 HG23 -0.60 -0.00 -0.18 -0.04 1.22 0.39 1rdsA1 CYS 11 H -0.09 0.21 0.20 -0.55 8.50 8.27 1rdsA1 CYS 11 HA -0.00 0.17 0.65 -0.75 4.58 4.64 1rdsA1 CYS 11 HB2 0.02 0.05 0.06 -0.04 2.97 3.06 1rdsA1 CYS 11 HB3 -0.05 -0.01 0.16 -0.04 2.97 3.03 1rdsA1 TYR 12 H 0.16 0.84 0.40 -0.55 8.29 9.14 1rdsA1 TYR 12 HA 0.05 0.17 1.07 -0.75 4.56 5.09 1rdsA1 TYR 12 HB2 0.18 -0.00 0.11 -0.04 3.06 3.31 1rdsA1 TYR 12 HB3 0.14 -0.06 -0.03 -0.04 2.98 2.98 1rdsA1 TYR 12 HD2 0.14 -0.00 -0.13 -0.04 7.15 7.12 1rdsA1 TYR 12 HE2 0.03 0.07 -0.24 -0.04 6.85 6.67 1rdsA1 TRP 13 H 0.13 0.17 0.21 -0.55 7.97 7.93 1rdsA1 TRP 13 HA 0.01 0.45 0.73 -0.75 4.62 5.05 1rdsA1 TRP 13 HB2 -0.06 -0.10 0.13 -0.04 3.23 3.16 1rdsA1 TRP 13 HB3 -0.03 -0.07 0.09 -0.04 3.23 3.18 1rdsA1 TRP 13 HD1 -0.06 -0.00 -0.49 -0.04 7.22 6.62 1rdsA1 TRP 13 HE1 -0.09 0.06 -0.11 -0.04 10.20 10.02 1rdsA1 TRP 13 HE3 -0.08 -0.11 0.01 -0.04 7.59 7.37 1rdsA1 TRP 13 HZ2 -0.08 0.02 0.00 -0.04 7.44 7.34 1rdsA1 TRP 13 HZ3 -0.06 0.00 0.01 -0.04 7.13 7.03 1rdsA1 TRP 13 HH2 -0.06 0.01 0.01 -0.04 7.19 7.10 1rdsA1 SER 14 H 0.15 0.33 0.22 -0.55 8.46 8.61 1rdsA1 SER 14 HA 0.14 0.07 0.33 -0.75 4.49 4.28 1rdsA1 SER 14 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 1rdsA1 SER 14 HB3 0.05 0.06 0.06 -0.04 3.93 4.05 1rdsA1 SER 15 H 0.20 0.10 -0.27 -0.55 8.46 7.95 1rdsA1 SER 15 HA 0.09 0.10 0.45 -0.75 4.49 4.38 1rdsA1 SER 15 HB2 0.13 0.07 0.04 -0.04 3.95 4.14 1rdsA1 SER 15 HB3 0.11 0.04 0.06 -0.04 3.93 4.10 1rdsA1 ASP 16 H 0.22 0.18 -0.28 -0.55 8.40 7.97 1rdsA1 ASP 16 HA 0.12 0.13 0.42 -0.75 4.63 4.54 1rdsA1 ASP 16 HB2 0.27 0.07 0.20 -0.04 2.71 3.21 1rdsA1 ASP 16 HB3 0.31 0.03 0.02 -0.04 2.70 3.02 1rdsA1 VAL 17 H 0.14 0.42 -0.11 -0.55 8.24 8.15 1rdsA1 VAL 17 HA -0.06 0.03 0.36 -0.75 4.13 3.71 1rdsA1 VAL 17 HB 0.10 0.10 0.11 -0.04 2.12 2.39 1rdsA1 VAL 17 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1rdsA1 VAL 17 HG23 0.19 0.05 -0.10 -0.04 0.95 1.04 1rdsA1 SER 18 H 0.05 0.57 -0.09 -0.55 8.46 8.45 1rdsA1 SER 18 HA -0.02 0.01 0.34 -0.75 4.49 4.06 1rdsA1 SER 18 HB2 0.03 0.05 0.13 -0.04 3.95 4.12 1rdsA1 SER 18 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 1rdsA1 ALA 19 H 0.04 0.54 -0.20 -0.55 8.40 8.23 1rdsA1 ALA 19 HA 0.00 0.02 0.52 -0.75 4.34 4.13 1rdsA1 ALA 19 HB3 0.05 0.03 0.10 -0.04 1.41 1.54 1rdsA1 ALA 20 H 0.01 0.44 -0.24 -0.55 8.40 8.07 1rdsA1 ALA 20 HA 0.08 0.02 0.44 -0.75 4.34 4.13 1rdsA1 ALA 20 HB3 0.02 0.03 0.12 -0.04 1.41 1.53 1rdsA1 LYS 21 H -0.07 0.77 0.06 -0.55 8.42 8.62 1rdsA1 LYS 21 HA -0.33 -0.02 0.28 -0.75 4.32 3.49 1rdsA1 LYS 21 HB2 -0.11 -0.04 0.00 -0.04 1.87 1.68 1rdsA1 LYS 21 HB3 -0.12 0.08 0.08 -0.04 1.79 1.80 1rdsA1 LYS 21 HG2 -0.26 0.05 -0.32 -0.04 1.46 0.89 1rdsA1 LYS 21 HG3 -0.40 -0.07 -0.14 -0.04 1.46 0.81 1rdsA1 LYS 21 HD2 -0.03 -0.02 -0.53 -0.04 1.69 1.07 1rdsA1 LYS 21 HD3 -0.05 -0.06 -0.18 -0.04 1.68 1.35 1rdsA1 LYS 21 HE2 -0.05 -0.10 -0.09 -0.04 2.99 2.71 1rdsA1 LYS 21 HE3 -0.07 -0.04 -0.07 -0.04 2.99 2.77 1rdsA1 ALA 22 H -0.11 0.70 -0.20 -0.55 8.40 8.25 1rdsA1 ALA 22 HA -0.10 -0.02 0.38 -0.75 4.34 3.85 1rdsA1 ALA 22 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 1rdsA1 LYS 23 H -0.13 0.49 -0.24 -0.55 8.42 7.98 1rdsA1 LYS 23 HA -0.11 0.00 0.44 -0.75 4.32 3.90 1rdsA1 LYS 23 HB2 -0.01 0.01 0.15 -0.04 1.87 1.98 1rdsA1 LYS 23 HB3 -0.12 0.09 0.21 -0.04 1.79 1.93 1rdsA1 LYS 23 HG2 0.23 0.14 -0.00 -0.04 1.46 1.78 1rdsA1 LYS 23 HG3 -0.17 -0.03 -0.25 -0.04 1.46 0.97 1rdsA1 LYS 23 HD2 -0.03 -0.05 0.05 -0.04 1.69 1.62 1rdsA1 LYS 23 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.64 1rdsA1 LYS 23 HE2 0.08 0.08 0.01 -0.04 2.99 3.12 1rdsA1 LYS 23 HE3 0.07 -0.03 -0.04 -0.04 2.99 2.95 1rdsA1 GLY 24 H -0.56 0.63 -0.01 -0.55 8.43 7.95 1rdsA1 GLY 24 HA2 -1.16 0.02 0.36 -0.51 4.01 2.72 1rdsA1 GLY 24 HA3 -0.65 0.03 0.26 -0.51 4.01 3.15 1rdsA1 TYR 25 H -0.47 0.72 -0.16 -0.55 8.29 7.83 1rdsA1 TYR 25 HA -0.01 -0.01 0.41 -0.75 4.56 4.19 1rdsA1 TYR 25 HB2 -0.58 -0.01 0.03 -0.04 3.06 2.46 1rdsA1 TYR 25 HB3 -0.24 0.12 0.06 -0.04 2.98 2.87 1rdsA1 TYR 25 HD2 0.08 0.03 -0.11 -0.04 7.15 7.11 1rdsA1 TYR 25 HE2 0.08 0.02 -0.12 -0.04 6.85 6.79 1rdsA1 SER 26 H -0.09 0.54 -0.11 -0.55 8.46 8.26 1rdsA1 SER 26 HA -0.09 0.00 0.44 -0.75 4.49 4.08 1rdsA1 SER 26 HB2 -0.04 -0.07 0.06 -0.04 3.95 3.87 1rdsA1 SER 26 HB3 -0.01 0.04 0.14 -0.04 3.93 4.05 1rdsA1 LEU 27 H -0.13 0.41 -0.36 -0.55 8.37 7.74 1rdsA1 LEU 27 HA -0.05 -0.02 0.51 -0.75 4.35 4.03 1rdsA1 LEU 27 HB2 -0.04 0.18 0.19 -0.04 1.64 1.93 1rdsA1 LEU 27 HB3 0.05 0.21 -0.03 -0.04 1.64 1.83 1rdsA1 LEU 27 HG -0.05 0.12 -0.00 -0.04 1.64 1.66 1rdsA1 LEU 27 HD13 0.19 -0.02 -0.09 -0.04 0.93 0.97 1rdsA1 LEU 27 HD23 0.03 -0.04 -0.15 -0.04 0.89 0.69 1rdsA1 TYR 28 H 0.00 0.41 -0.00 -0.55 8.29 8.15 1rdsA1 TYR 28 HA -0.16 0.05 0.41 -0.75 4.56 4.11 1rdsA1 TYR 28 HB2 -0.05 -0.02 0.04 -0.04 3.06 2.99 1rdsA1 TYR 28 HB3 -0.19 0.03 0.20 -0.04 2.98 2.98 1rdsA1 TYR 28 HD2 -0.70 0.03 -0.08 -0.04 7.15 6.36 1rdsA1 TYR 28 HE2 -0.26 0.03 -0.04 -0.04 6.85 6.55 1rdsA1 GLU 29 H -0.35 0.70 -0.12 -0.55 8.60 8.28 1rdsA1 GLU 29 HA -0.48 -0.01 0.33 -0.75 4.29 3.38 1rdsA1 GLU 29 HB2 -0.54 -0.03 0.10 -0.04 2.09 1.58 1rdsA1 GLU 29 HB3 -0.29 0.12 0.13 -0.04 1.99 1.92 1rdsA1 GLU 29 HG2 -0.10 0.00 -0.09 -0.04 2.34 2.12 1rdsA1 GLU 29 HG3 -0.11 -0.04 0.05 -0.04 2.34 2.20 1rdsA1 SER 30 H -0.18 0.29 -0.45 -0.55 8.46 7.57 1rdsA1 SER 30 HA -0.12 0.09 0.69 -0.75 4.49 4.41 1rdsA1 SER 30 HB2 -0.06 -0.08 0.09 -0.04 3.95 3.86 1rdsA1 SER 30 HB3 -0.08 -0.02 0.07 -0.04 3.93 3.86 1rdsA1 GLY 31 H -0.23 0.43 -0.22 -0.55 8.43 7.87 1rdsA1 GLY 31 HA2 -0.19 0.04 0.30 -0.51 4.01 3.66 1rdsA1 GLY 31 HA3 -0.12 0.00 0.57 -0.51 4.01 3.95 1rdsA1 ASP 32 H -0.07 0.39 0.04 -0.55 8.40 8.21 1rdsA1 ASP 32 HA -0.00 0.11 0.82 -0.75 4.63 4.80 1rdsA1 ASP 32 HB2 -0.01 -0.01 0.03 -0.04 2.71 2.68 1rdsA1 ASP 32 HB3 0.02 -0.00 0.05 -0.04 2.70 2.72 1rdsA1 THR 33 H 0.05 0.20 0.21 -0.55 8.28 8.19 1rdsA1 THR 33 HA 0.16 0.42 0.73 -0.75 4.39 4.94 1rdsA1 THR 33 HB 0.14 -0.13 -0.16 -0.04 4.32 4.13 1rdsA1 THR 33 HG23 0.08 0.05 -0.38 -0.04 1.22 0.92 1rdsA1 ILE 34 H 0.27 0.90 0.23 -0.55 8.25 9.10 1rdsA1 ILE 34 HA 0.12 0.11 0.73 -0.75 4.18 4.39 1rdsA1 ILE 34 HB 0.30 0.04 0.03 -0.04 1.89 2.22 1rdsA1 ILE 34 HG12 0.07 0.02 -0.02 -0.04 1.49 1.52 1rdsA1 ILE 34 HG13 0.14 0.00 -0.32 -0.04 1.21 0.98 1rdsA1 ILE 34 HG23 0.02 -0.01 -0.30 -0.04 0.93 0.60 1rdsA1 ILE 34 HD13 0.10 0.01 -0.07 -0.04 0.88 0.89 1rdsA1 ASP 35 H 0.12 0.21 0.04 -0.55 8.40 8.22 1rdsA1 ASP 35 HA 0.11 0.02 0.32 -0.75 4.63 4.33 1rdsA1 ASP 35 HB2 0.36 0.09 -0.17 -0.04 2.71 2.95 1rdsA1 ASP 35 HB3 0.23 0.05 0.21 -0.04 2.70 3.15 1rdsA1 ASP 36 H 0.09 0.01 -0.37 -0.55 8.40 7.58 1rdsA1 ASP 36 HA 0.03 0.01 0.16 -0.75 4.63 4.08 1rdsA1 ASP 36 HB2 -0.02 -0.11 -0.33 -0.04 2.71 2.22 1rdsA1 ASP 36 HB3 -0.24 0.14 0.16 -0.04 2.70 2.73 1rdsA1 TYR 37 H 0.25 0.15 -0.34 -0.55 8.29 7.80 1rdsA1 TYR 37 HA 0.24 0.10 0.58 -0.75 4.56 4.72 1rdsA1 TYR 37 HB2 0.05 0.04 0.05 -0.04 3.06 3.16 1rdsA1 TYR 37 HB3 -0.05 -0.03 0.13 -0.04 2.98 2.99 1rdsA1 TYR 37 HD2 0.03 0.07 -0.07 -0.04 7.15 7.14 1rdsA1 TYR 37 HE2 -0.04 -0.04 -0.04 -0.04 6.85 6.69 1rdsA1 PRO 38 HA 0.64 0.23 0.56 -0.51 4.44 5.36 1rdsA1 PRO 38 HB2 0.37 -0.04 -0.06 -0.04 2.28 2.51 1rdsA1 PRO 38 HB3 0.61 -0.04 0.04 -0.04 2.02 2.59 1rdsA1 PRO 38 HG2 0.21 0.01 0.02 -0.04 2.03 2.23 1rdsA1 PRO 38 HG3 0.26 0.30 0.17 -0.04 2.03 2.72 1rdsA1 PRO 38 HD2 0.21 0.32 0.39 -0.04 3.68 4.55 1rdsA1 PRO 38 HD3 0.28 0.06 0.25 -0.04 3.65 4.19 1rdsA1 HIS 39 H 0.43 0.41 0.37 -0.55 8.41 9.07 1rdsA1 HIS 39 HA 0.13 0.19 0.89 -0.75 4.63 5.09 1rdsA1 HIS 39 HB2 -0.07 0.15 0.12 -0.04 3.26 3.42 1rdsA1 HIS 39 HB3 0.16 -0.10 0.02 -0.04 3.20 3.24 1rdsA1 HIS 39 HD2 -0.11 0.16 0.12 -0.04 6.97 7.09 1rdsA1 HIS 39 HE1 0.05 -0.07 0.05 -0.04 7.75 7.73 1rdsA1 GLU 40 H -0.19 0.14 0.15 -0.55 8.60 8.15 1rdsA1 GLU 40 HA -0.00 0.17 0.57 -0.75 4.29 4.27 1rdsA1 GLU 40 HB2 -0.02 0.02 0.05 -0.04 2.09 2.09 1rdsA1 GLU 40 HB3 0.10 0.03 0.10 -0.04 1.99 2.17 1rdsA1 GLU 40 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1rdsA1 GLU 40 HG3 -0.11 -0.03 0.12 -0.04 2.34 2.27 1rdsA1 TYR 41 H -0.01 0.81 0.25 -0.55 8.29 8.79 1rdsA1 TYR 41 HA 0.16 0.12 0.88 -0.75 4.56 4.97 1rdsA1 TYR 41 HB2 0.04 0.06 -0.23 -0.04 3.06 2.89 1rdsA1 TYR 41 HB3 -0.03 0.01 -0.24 -0.04 2.98 2.67 1rdsA1 TYR 41 HD2 0.06 0.08 -0.10 -0.04 7.15 7.15 1rdsA1 TYR 41 HE2 0.24 0.06 -0.09 -0.04 6.85 7.02 1rdsA1 HIS 42 H -0.02 0.19 0.07 -0.55 8.41 8.11 1rdsA1 HIS 42 HA -0.11 0.13 0.30 -0.75 4.63 4.20 1rdsA1 HIS 42 HB2 -0.02 0.00 0.13 -0.04 3.26 3.33 1rdsA1 HIS 42 HB3 -0.02 -0.01 -0.05 -0.04 3.20 3.07 1rdsA1 HIS 42 HD2 0.02 0.01 -0.02 -0.04 6.97 6.94 1rdsA1 HIS 42 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 1rdsA1 ASP 43 H -1.18 0.02 -0.19 -0.55 8.40 6.51 1rdsA1 ASP 43 HA -0.33 -0.06 0.23 -0.75 4.63 3.70 1rdsA1 ASP 43 HB2 0.20 0.03 -0.14 -0.04 2.71 2.76 1rdsA1 ASP 43 HB3 0.05 0.26 0.26 -0.04 2.70 3.24 1rdsA1 TYR 44 H -0.28 0.01 -0.04 -0.55 8.29 7.43 1rdsA1 TYR 44 HA -0.05 0.17 0.20 -0.75 4.56 4.12 1rdsA1 TYR 44 HB2 -0.01 0.07 0.06 -0.04 3.06 3.14 1rdsA1 TYR 44 HB3 0.01 -0.02 0.03 -0.04 2.98 2.96 1rdsA1 TYR 44 HD2 -0.01 0.04 -0.21 -0.04 7.15 6.93 1rdsA1 TYR 44 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1rdsA1 GLU 45 H -0.35 -0.07 -0.30 -0.55 8.60 7.33 1rdsA1 GLU 45 HA -0.08 0.09 0.34 -0.75 4.29 3.89 1rdsA1 GLU 45 HB2 -0.61 -0.11 -0.02 -0.04 2.09 1.30 1rdsA1 GLU 45 HB3 -0.94 0.09 -0.06 -0.04 1.99 1.04 1rdsA1 GLU 45 HG2 0.03 0.23 0.10 -0.04 2.34 2.66 1rdsA1 GLU 45 HG3 -0.03 0.05 0.05 -0.04 2.34 2.37 1rdsA1 GLY 46 H -0.28 0.21 -0.38 -0.55 8.43 7.44 1rdsA1 GLY 46 HA2 -0.14 0.08 0.22 -0.51 4.01 3.66 1rdsA1 GLY 46 HA3 -0.18 0.16 0.71 -0.51 4.01 4.20 1rdsA1 PHE 47 H -0.56 -0.10 -0.08 -0.55 8.34 7.05 1rdsA1 PHE 47 HA -0.28 0.08 0.36 -0.75 4.62 4.02 1rdsA1 PHE 47 HB2 -1.64 -0.05 -0.05 -0.04 3.15 1.37 1rdsA1 PHE 47 HB3 -0.91 0.08 -0.13 -0.04 3.06 2.05 1rdsA1 PHE 47 HD2 -0.11 0.02 -0.11 -0.04 7.28 7.04 1rdsA1 PHE 47 HE2 0.01 -0.04 -0.15 -0.04 7.38 7.16 1rdsA1 PHE 47 HZ 0.07 0.07 -0.63 -0.04 7.32 6.79 1rdsA1 ASP 48 H -0.06 0.15 0.06 -0.55 8.40 8.01 1rdsA1 ASP 48 HA -0.03 0.11 0.68 -0.75 4.63 4.64 1rdsA1 ASP 48 HB2 0.00 0.03 0.07 -0.04 2.71 2.77 1rdsA1 ASP 48 HB3 -0.02 0.04 0.07 -0.04 2.70 2.74 1rdsA1 PHE 49 H 0.00 0.25 -0.05 -0.55 8.34 8.00 1rdsA1 PHE 49 HA -0.02 0.16 0.62 -0.75 4.62 4.63 1rdsA1 PHE 49 HB2 -0.17 0.05 0.04 -0.04 3.15 3.03 1rdsA1 PHE 49 HB3 -0.13 -0.02 0.02 -0.04 3.06 2.89 1rdsA1 PHE 49 HD2 -0.57 0.14 -0.13 -0.04 7.28 6.68 1rdsA1 PHE 49 HE2 -0.18 -0.04 -0.17 -0.04 7.38 6.95 1rdsA1 PHE 49 HZ -0.21 -0.05 -0.18 -0.04 7.32 6.84 1rdsA1 PRO 50 HA 0.10 0.07 0.37 -0.51 4.44 4.47 1rdsA1 PRO 50 HB2 0.07 -0.01 0.04 -0.04 2.28 2.34 1rdsA1 PRO 50 HB3 0.07 -0.01 0.12 -0.04 2.02 2.17 1rdsA1 PRO 50 HG2 0.08 0.07 0.09 -0.04 2.03 2.24 1rdsA1 PRO 50 HG3 0.09 -0.01 0.09 -0.04 2.03 2.17 1rdsA1 PRO 50 HD2 0.23 0.28 0.35 -0.04 3.68 4.49 1rdsA1 PRO 50 HD3 0.15 0.13 0.27 -0.04 3.65 4.16 1rdsA1 VAL 51 H 0.18 0.08 -0.37 -0.55 8.24 7.58 1rdsA1 VAL 51 HA 0.09 0.18 0.84 -0.75 4.13 4.48 1rdsA1 VAL 51 HB 0.08 -0.06 0.06 -0.04 2.12 2.15 1rdsA1 VAL 51 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 1rdsA1 VAL 51 HG23 0.13 0.00 -0.36 -0.04 0.95 0.68 1rdsA1 SER 52 H 0.06 0.07 0.08 -0.55 8.46 8.12 1rdsA1 SER 52 HA 0.09 0.14 0.56 -0.75 4.49 4.52 1rdsA1 SER 52 HB2 -0.06 0.07 0.04 -0.04 3.95 3.96 1rdsA1 SER 52 HB3 0.01 0.00 0.05 -0.04 3.93 3.96 1rdsA1 GLY 53 H -0.26 0.07 0.10 -0.55 8.43 7.80 1rdsA1 GLY 53 HA2 -1.56 0.10 0.07 -0.51 4.01 2.11 1rdsA1 GLY 53 HA3 -0.81 -0.00 0.28 -0.51 4.01 2.97 1rdsA1 THR 54 H -0.19 0.05 0.13 -0.55 8.28 7.72 1rdsA1 THR 54 HA -0.49 0.04 0.39 -0.75 4.39 3.58 1rdsA1 THR 54 HB -0.34 0.05 0.10 -0.04 4.32 4.08 1rdsA1 THR 54 HG23 -0.16 0.02 0.03 -0.04 1.22 1.08 1rdsA1 TYR 55 H -0.32 0.20 0.19 -0.55 8.29 7.81 1rdsA1 TYR 55 HA -0.38 0.32 0.97 -0.75 4.56 4.72 1rdsA1 TYR 55 HB2 0.02 0.10 0.04 -0.04 3.06 3.18 1rdsA1 TYR 55 HB3 -0.20 0.03 0.01 -0.04 2.98 2.77 1rdsA1 TYR 55 HD2 -0.05 0.06 -0.21 -0.04 7.15 6.91 1rdsA1 TYR 55 HE2 0.08 0.08 -0.29 -0.04 6.85 6.68 1rdsA1 TYR 56 H -0.37 0.78 0.45 -0.55 8.29 8.60 1rdsA1 TYR 56 HA -0.06 0.22 0.99 -0.75 4.56 4.95 1rdsA1 TYR 56 HB2 -1.50 -0.02 -0.07 -0.04 3.06 1.43 1rdsA1 TYR 56 HB3 -0.25 0.04 -0.06 -0.04 2.98 2.67 1rdsA1 TYR 56 HD2 -0.35 0.01 -0.35 -0.04 7.15 6.42 1rdsA1 TYR 56 HE2 -0.15 -0.05 -0.14 -0.04 6.85 6.48 1rdsA1 GLU 57 H 0.21 0.65 0.33 -0.55 8.60 9.25 1rdsA1 GLU 57 HA -0.01 0.37 1.04 -0.75 4.29 4.95 1rdsA1 GLU 57 HB2 -0.05 0.00 -0.05 -0.04 2.09 1.95 1rdsA1 GLU 57 HB3 -0.23 -0.07 -0.09 -0.04 1.99 1.57 1rdsA1 GLU 57 HG2 0.28 0.09 -0.12 -0.04 2.34 2.55 1rdsA1 GLU 57 HG3 0.34 -0.05 -0.00 -0.04 2.34 2.58 1rdsA1 TYR 58 H 0.15 0.53 0.30 -0.55 8.29 8.73 1rdsA1 TYR 58 HA 0.11 0.12 0.73 -0.75 4.56 4.77 1rdsA1 TYR 58 HB2 0.40 -0.03 -0.17 -0.04 3.06 3.21 1rdsA1 TYR 58 HB3 0.09 -0.04 0.03 -0.04 2.98 3.02 1rdsA1 TYR 58 HD2 0.15 -0.01 0.03 -0.04 7.15 7.28 1rdsA1 TYR 58 HE2 0.21 0.03 -0.14 -0.04 6.85 6.91 1rdsA1 PRO 59 HA -0.36 0.29 0.76 -0.51 4.44 4.62 1rdsA1 PRO 59 HB2 -0.71 -0.11 0.01 -0.04 2.28 1.43 1rdsA1 PRO 59 HB3 -0.60 0.35 0.19 -0.04 2.02 1.91 1rdsA1 PRO 59 HG2 -2.55 0.03 0.05 -0.04 2.03 -0.48 1rdsA1 PRO 59 HG3 -1.65 0.07 0.06 -0.04 2.03 0.46 1rdsA1 PRO 59 HD2 -1.88 0.08 0.19 -0.04 3.68 2.03 1rdsA1 PRO 59 HD3 -1.16 0.14 0.17 -0.04 3.65 2.76 1rdsA1 ILE 60 H -0.20 0.63 0.20 -0.55 8.25 8.32 1rdsA1 ILE 60 HA -0.08 0.09 0.68 -0.75 4.18 4.11 1rdsA1 ILE 60 HB -0.24 0.01 -0.07 -0.04 1.89 1.56 1rdsA1 ILE 60 HG12 -0.56 0.02 -0.24 -0.04 1.49 0.68 1rdsA1 ILE 60 HG13 -0.12 0.04 0.01 -0.04 1.21 1.10 1rdsA1 ILE 60 HG23 -0.49 -0.02 -0.25 -0.04 0.93 0.13 1rdsA1 ILE 60 HD13 -0.40 -0.03 -0.23 -0.04 0.88 0.18 1rdsA1 MET 61 H 0.03 0.22 0.07 -0.55 8.47 8.24 1rdsA1 MET 61 HA 0.01 0.12 0.78 -0.75 4.52 4.68 1rdsA1 MET 61 HB2 0.02 0.13 0.11 -0.04 2.15 2.37 1rdsA1 MET 61 HB3 -0.01 -0.07 0.02 -0.04 2.03 1.93 1rdsA1 MET 61 HG2 0.07 -0.02 -0.07 -0.04 2.63 2.56 1rdsA1 MET 61 HG3 0.09 0.05 -0.17 -0.04 2.56 2.49 1rdsA1 MET 61 HE3 0.03 -0.03 -0.13 -0.04 2.10 1.92 1rdsA1 SER 62 H -0.04 0.19 0.18 -0.55 8.46 8.24 1rdsA1 SER 62 HA -0.38 0.14 0.39 -0.75 4.49 3.89 1rdsA1 SER 62 HB2 -0.23 0.05 0.14 -0.04 3.95 3.87 1rdsA1 SER 62 HB3 -0.07 -0.00 0.13 -0.04 3.93 3.94 1rdsA1 ASP 63 H -0.22 0.01 -0.43 -0.55 8.40 7.22 1rdsA1 ASP 63 HA -0.34 0.21 0.70 -0.75 4.63 4.45 1rdsA1 ASP 63 HB2 -0.09 0.06 0.10 -0.04 2.71 2.74 1rdsA1 ASP 63 HB3 -0.12 -0.00 -0.00 -0.04 2.70 2.53 1rdsA1 TYR 64 H -0.30 0.43 -0.19 -0.55 8.29 7.68 1rdsA1 TYR 64 HA 0.03 0.05 0.29 -0.75 4.56 4.18 1rdsA1 TYR 64 HB2 -0.12 0.17 -0.04 -0.04 3.06 3.04 1rdsA1 TYR 64 HB3 -0.11 -0.08 0.12 -0.04 2.98 2.87 1rdsA1 TYR 64 HD2 -0.09 -0.00 -0.09 -0.04 7.15 6.93 1rdsA1 TYR 64 HE2 -0.40 -0.03 -0.03 -0.04 6.85 6.34 1rdsA1 ASP 65 H 0.01 -0.07 -0.39 -0.55 8.40 7.39 1rdsA1 ASP 65 HA 0.05 0.12 0.70 -0.75 4.63 4.75 1rdsA1 ASP 65 HB2 0.01 0.03 -0.07 -0.04 2.71 2.63 1rdsA1 ASP 65 HB3 0.01 -0.08 -0.12 -0.04 2.70 2.48 1rdsA1 VAL 66 H 0.05 0.13 0.08 -0.55 8.24 7.95 1rdsA1 VAL 66 HA 0.12 0.01 0.48 -0.75 4.13 3.98 1rdsA1 VAL 66 HB 0.06 -0.03 0.11 -0.04 2.12 2.21 1rdsA1 VAL 66 HG13 0.11 0.02 -0.12 -0.04 0.97 0.94 1rdsA1 VAL 66 HG23 0.07 0.01 -0.11 -0.04 0.95 0.88 1rdsA1 TYR 67 H 0.24 0.14 0.13 -0.55 8.29 8.25 1rdsA1 TYR 67 HA -0.03 0.02 0.36 -0.75 4.56 4.16 1rdsA1 TYR 67 HB2 -0.19 -0.01 0.02 -0.04 3.06 2.84 1rdsA1 TYR 67 HB3 -0.28 0.06 0.12 -0.04 2.98 2.83 1rdsA1 TYR 67 HD2 -0.31 0.03 -0.13 -0.04 7.15 6.71 1rdsA1 TYR 67 HE2 -0.01 0.20 -0.45 -0.04 6.85 6.55 1rdsA1 THR 68 H -0.55 0.20 0.14 -0.55 8.28 7.52 1rdsA1 THR 68 HA -0.11 0.17 0.62 -0.75 4.39 4.31 1rdsA1 THR 68 HB -0.10 -0.02 0.08 -0.04 4.32 4.24 1rdsA1 THR 68 HG23 -0.02 -0.01 0.08 -0.04 1.22 1.23 1rdsA1 GLY 69 H -1.82 0.08 -0.02 -0.55 8.43 6.13 1rdsA1 GLY 69 HA2 -0.27 0.04 0.23 -0.51 4.01 3.50 1rdsA1 GLY 69 HA3 -0.20 0.21 0.83 -0.51 4.01 4.34 1rdsA1 GLY 70 H 0.04 0.10 0.11 -0.55 8.43 8.14 1rdsA1 GLY 70 HA2 0.05 0.00 0.29 -0.51 4.01 3.85 1rdsA1 GLY 70 HA3 0.02 0.13 0.64 -0.51 4.01 4.29 1rdsA1 SER 71 H 0.06 0.08 0.14 -0.55 8.46 8.20 1rdsA1 SER 71 HA 0.08 0.11 0.47 -0.75 4.49 4.39 1rdsA1 SER 71 HB2 0.03 0.00 0.17 -0.04 3.95 4.11 1rdsA1 SER 71 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 1rdsA1 PRO 72 HA -0.31 0.08 0.52 -0.51 4.44 4.22 1rdsA1 PRO 72 HB2 -0.59 0.03 0.02 -0.04 2.28 1.70 1rdsA1 PRO 72 HB3 -0.71 0.08 0.08 -0.04 2.02 1.43 1rdsA1 PRO 72 HG2 -0.04 0.14 0.05 -0.04 2.03 2.14 1rdsA1 PRO 72 HG3 0.08 0.05 0.06 -0.04 2.03 2.18 1rdsA1 PRO 72 HD2 0.03 -0.01 0.25 -0.04 3.68 3.91 1rdsA1 PRO 72 HD3 0.10 0.25 0.26 -0.04 3.65 4.22 1rdsA1 GLY 73 H -0.03 0.04 -0.09 -0.55 8.43 7.81 1rdsA1 GLY 73 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 1rdsA1 GLY 73 HA3 -0.02 0.03 0.44 -0.51 4.01 3.95 1rdsA1 ALA 74 H 0.03 0.07 0.21 -0.55 8.40 8.17 1rdsA1 ALA 74 HA 0.23 0.24 0.68 -0.75 4.34 4.74 1rdsA1 ALA 74 HB3 0.08 -0.04 0.14 -0.04 1.41 1.54 1rdsA1 ASP 75 H 0.01 0.18 0.06 -0.55 8.40 8.10 1rdsA1 ASP 75 HA -0.00 0.27 1.18 -0.75 4.63 5.32 1rdsA1 ASP 75 HB2 -0.03 0.27 0.12 -0.04 2.71 3.04 1rdsA1 ASP 75 HB3 -0.06 0.04 0.05 -0.04 2.70 2.69 1rdsA1 ARG 76 H -0.19 0.82 0.43 -0.55 8.46 8.97 1rdsA1 ARG 76 HA -0.20 0.19 1.04 -0.75 4.34 4.62 1rdsA1 ARG 76 HB2 -0.48 -0.10 -0.11 -0.04 1.90 1.17 1rdsA1 ARG 76 HB3 -0.23 0.02 -0.11 -0.04 1.80 1.44 1rdsA1 ARG 76 HG2 0.04 -0.05 -0.57 -0.04 1.67 1.05 1rdsA1 ARG 76 HG3 -0.04 -0.03 -0.24 -0.04 1.67 1.32 1rdsA1 ARG 76 HD2 -0.07 -0.07 -0.34 -0.04 3.22 2.71 1rdsA1 ARG 76 HD3 -0.22 0.13 -0.23 -0.04 3.22 2.87 1rdsA1 VAL 77 H -0.13 0.76 0.34 -0.55 8.24 8.67 1rdsA1 VAL 77 HA -0.27 0.09 0.80 -0.75 4.13 3.99 1rdsA1 VAL 77 HB -0.16 -0.07 0.07 -0.04 2.12 1.92 1rdsA1 VAL 77 HG13 0.07 0.03 -0.14 -0.04 0.97 0.88 1rdsA1 VAL 77 HG23 -0.10 0.01 -0.04 -0.04 0.95 0.79 1rdsA1 ILE 78 H -0.29 0.86 0.45 -0.55 8.25 8.72 1rdsA1 ILE 78 HA -0.21 0.42 1.05 -0.75 4.18 4.69 1rdsA1 ILE 78 HB -0.78 -0.13 0.04 -0.04 1.89 0.97 1rdsA1 ILE 78 HG12 -0.54 0.01 -0.32 -0.04 1.49 0.59 1rdsA1 ILE 78 HG13 -0.69 -0.05 -0.22 -0.04 1.21 0.22 1rdsA1 ILE 78 HG23 -0.72 0.01 -0.15 -0.04 0.93 0.03 1rdsA1 ILE 78 HD13 -0.72 0.03 -0.30 -0.04 0.88 -0.14 1rdsA1 PHE 79 H -0.26 0.64 0.39 -0.55 8.34 8.56 1rdsA1 PHE 79 HA -0.07 0.21 0.90 -0.75 4.62 4.91 1rdsA1 PHE 79 HB2 -0.02 0.04 0.01 -0.04 3.15 3.13 1rdsA1 PHE 79 HB3 -0.05 -0.06 -0.22 -0.04 3.06 2.68 1rdsA1 PHE 79 HD2 0.06 0.08 -0.19 -0.04 7.28 7.19 1rdsA1 PHE 79 HE2 0.05 0.02 -0.28 -0.04 7.38 7.13 1rdsA1 PHE 79 HZ 0.04 0.12 -0.33 -0.04 7.32 7.11 1rdsA1 ASN 80 H 0.18 0.24 0.23 -0.55 8.53 8.64 1rdsA1 ASN 80 HA -0.05 0.31 0.88 -0.75 4.76 5.14 1rdsA1 ASN 80 HB2 -0.08 0.22 0.12 -0.04 2.88 3.10 1rdsA1 ASN 80 HB3 0.08 0.03 -0.12 -0.04 2.79 2.73 1rdsA1 ASN 80 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.92 1rdsA1 ASN 80 HD22 0.02 0.44 -0.02 -0.04 7.74 8.15 1rdsA1 GLY 81 H 0.04 0.31 0.12 -0.55 8.43 8.35 1rdsA1 GLY 81 HA2 -0.24 0.11 0.34 -0.51 4.01 3.72 1rdsA1 GLY 81 HA3 0.10 0.06 0.35 -0.51 4.01 4.01 1rdsA1 ASP 82 H 0.07 -0.02 -0.55 -0.55 8.40 7.36 1rdsA1 ASP 82 HA 0.09 0.25 0.75 -0.75 4.63 4.97 1rdsA1 ASP 82 HB2 0.02 -0.05 -0.02 -0.04 2.71 2.61 1rdsA1 ASP 82 HB3 0.01 0.04 0.09 -0.04 2.70 2.79 1rdsA1 ASP 83 H 0.04 0.47 -0.24 -0.55 8.40 8.13 1rdsA1 ASP 83 HA -0.33 0.04 0.23 -0.75 4.63 3.82 1rdsA1 ASP 83 HB2 -1.77 0.01 -0.26 -0.04 2.71 0.65 1rdsA1 ASP 83 HB3 -0.47 0.17 0.12 -0.04 2.70 2.49 1rdsA1 GLU 84 H 0.03 -0.09 -0.13 -0.55 8.60 7.86 1rdsA1 GLU 84 HA -0.03 0.24 0.82 -0.75 4.29 4.57 1rdsA1 GLU 84 HB2 0.03 -0.08 -0.06 -0.04 2.09 1.94 1rdsA1 GLU 84 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 1rdsA1 GLU 84 HG2 -0.02 0.10 -0.17 -0.04 2.34 2.21 1rdsA1 GLU 84 HG3 -0.02 -0.07 -0.37 -0.04 2.34 1.84 1rdsA1 LEU 85 H 0.00 0.16 0.14 -0.55 8.37 8.12 1rdsA1 LEU 85 HA 0.00 0.13 0.73 -0.75 4.35 4.46 1rdsA1 LEU 85 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 1rdsA1 LEU 85 HB3 0.02 0.01 0.11 -0.04 1.64 1.73 1rdsA1 LEU 85 HG -0.01 0.02 -0.38 -0.04 1.64 1.23 1rdsA1 LEU 85 HD13 -0.10 0.02 -0.01 -0.04 0.93 0.80 1rdsA1 LEU 85 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.88 1rdsA1 ALA 86 H -0.16 0.72 0.44 -0.55 8.40 8.86 1rdsA1 ALA 86 HA -0.09 0.09 0.67 -0.75 4.34 4.25 1rdsA1 ALA 86 HB3 -0.81 -0.01 -0.13 -0.04 1.41 0.41 1rdsA1 GLY 87 H -0.33 0.41 0.35 -0.55 8.43 8.32 1rdsA1 GLY 87 HA2 -0.14 0.08 0.26 -0.51 4.01 3.70 1rdsA1 GLY 87 HA3 -0.12 0.12 0.51 -0.51 4.01 4.00 1rdsA1 VAL 88 H -0.54 0.30 0.19 -0.55 8.24 7.65 1rdsA1 VAL 88 HA -0.46 0.31 0.92 -0.75 4.13 4.15 1rdsA1 VAL 88 HB -1.06 -0.01 0.06 -0.04 2.12 1.07 1rdsA1 VAL 88 HG13 -0.34 0.01 -0.13 -0.04 0.97 0.46 1rdsA1 VAL 88 HG23 -0.72 -0.02 -0.15 -0.04 0.95 0.01 1rdsA1 ILE 89 H -0.38 0.80 0.39 -0.55 8.25 8.51 1rdsA1 ILE 89 HA -0.23 0.15 1.02 -0.75 4.18 4.36 1rdsA1 ILE 89 HB -0.41 0.04 0.01 -0.04 1.89 1.49 1rdsA1 ILE 89 HG12 -0.66 0.02 -0.14 -0.04 1.49 0.66 1rdsA1 ILE 89 HG13 -0.80 -0.01 -0.17 -0.04 1.21 0.19 1rdsA1 ILE 89 HG23 -0.67 -0.04 -0.31 -0.04 0.93 -0.13 1rdsA1 ILE 89 HD13 -1.46 -0.01 -0.18 -0.04 0.88 -0.81 1rdsA1 THR 90 H 0.05 0.62 0.32 -0.55 8.28 8.73 1rdsA1 THR 90 HA 0.13 0.31 0.92 -0.75 4.39 5.00 1rdsA1 THR 90 HB 0.05 -0.01 -0.32 -0.04 4.32 4.00 1rdsA1 THR 90 HG23 0.07 0.04 -0.17 -0.04 1.22 1.11 1rdsA1 HIS 91 H 0.07 0.68 0.36 -0.55 8.41 8.98 1rdsA1 HIS 91 HA -0.10 0.28 0.64 -0.75 4.63 4.70 1rdsA1 HIS 91 HB2 -0.05 -0.13 0.18 -0.04 3.26 3.22 1rdsA1 HIS 91 HB3 -0.10 0.09 0.09 -0.04 3.20 3.24 1rdsA1 HIS 91 HD2 -0.07 0.01 0.05 -0.04 6.97 6.92 1rdsA1 HIS 91 HE1 -0.79 0.22 -0.19 -0.04 7.75 6.94 1rdsA1 THR 92 H 0.10 0.00 -0.11 -0.55 8.28 7.72 1rdsA1 THR 92 HA 0.06 0.05 0.42 -0.75 4.39 4.17 1rdsA1 THR 92 HB 0.06 -0.03 -0.02 -0.04 4.32 4.29 1rdsA1 THR 92 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.11 1rdsA1 GLY 93 H 0.04 0.18 0.24 -0.55 8.43 8.35 1rdsA1 GLY 93 HA2 0.04 -0.01 0.31 -0.51 4.01 3.83 1rdsA1 GLY 93 HA3 0.05 0.10 0.62 -0.51 4.01 4.27 1rdsA1 ALA 94 H 0.06 0.75 -0.02 -0.55 8.40 8.66 1rdsA1 ALA 94 HA 0.06 0.10 0.81 -0.75 4.34 4.56 1rdsA1 ALA 94 HB3 0.10 0.01 -0.24 -0.04 1.41 1.23 1rdsA1 SER 95 H 0.04 0.09 0.07 -0.55 8.46 8.12 1rdsA1 SER 95 HA 0.02 0.09 0.35 -0.75 4.49 4.19 1rdsA1 SER 95 HB2 0.03 0.01 0.13 -0.04 3.95 4.08 1rdsA1 SER 95 HB3 0.02 -0.06 0.01 -0.04 3.93 3.86 1rdsA1 GLY 96 H 0.02 -0.09 -0.13 -0.55 8.43 7.68 1rdsA1 GLY 96 HA2 -0.05 0.30 0.85 -0.51 4.01 4.60 1rdsA1 GLY 96 HA3 -0.03 -0.07 0.38 -0.51 4.01 3.78 1rdsA1 ASP 97 H -0.03 0.13 0.12 -0.55 8.40 8.07 1rdsA1 ASP 97 HA -0.41 0.22 0.67 -0.75 4.63 4.36 1rdsA1 ASP 97 HB2 -0.02 -0.04 0.10 -0.04 2.71 2.71 1rdsA1 ASP 97 HB3 0.01 0.00 0.13 -0.04 2.70 2.80 1rdsA1 ASP 98 H 0.02 -0.16 -0.35 -0.55 8.40 7.36 1rdsA1 ASP 98 HA 0.07 0.10 0.58 -0.75 4.63 4.63 1rdsA1 ASP 98 HB2 0.10 0.02 -0.06 -0.04 2.71 2.73 1rdsA1 ASP 98 HB3 0.17 0.05 0.10 -0.04 2.70 2.98 1rdsA1 PHE 99 H 0.25 0.10 0.12 -0.55 8.34 8.25 1rdsA1 PHE 99 HA 0.05 0.37 0.78 -0.75 4.62 5.06 1rdsA1 PHE 99 HB2 0.25 -0.12 -0.05 -0.04 3.15 3.19 1rdsA1 PHE 99 HB3 0.10 0.05 -0.09 -0.04 3.06 3.08 1rdsA1 PHE 99 HD2 -0.10 -0.12 -0.21 -0.04 7.28 6.81 1rdsA1 PHE 99 HE2 -0.21 0.03 -0.16 -0.04 7.38 7.00 1rdsA1 PHE 99 HZ -0.12 0.03 -0.17 -0.04 7.32 7.02 1rdsA1 VAL 100 H 0.26 0.69 0.32 -0.55 8.24 8.97 1rdsA1 VAL 100 HA 0.35 0.09 0.69 -0.75 4.13 4.51 1rdsA1 VAL 100 HB 0.13 -0.01 0.11 -0.04 2.12 2.31 1rdsA1 VAL 100 HG13 0.13 0.00 -0.27 -0.04 0.97 0.80 1rdsA1 VAL 100 HG23 0.10 0.05 -0.15 -0.04 0.95 0.90 1rdsA1 ALA 101 H 0.14 0.11 0.14 -0.55 8.40 8.24 1rdsA1 ALA 101 HA -0.36 0.07 0.75 -0.75 4.34 4.05 1rdsA1 ALA 101 HB3 -0.16 0.02 0.12 -0.04 1.41 1.35 1rdsA1 CYS 102 H -0.08 0.49 0.39 -0.55 8.50 8.76 1rdsA1 CYS 102 HA 0.07 0.05 0.65 -0.75 4.58 4.60 1rdsA1 CYS 102 HB2 0.12 0.02 0.03 -0.04 2.97 3.11 1rdsA1 CYS 102 HB3 0.22 0.00 -0.23 -0.04 2.97 2.92 1rdsA1 SER 103 H 0.10 0.50 0.27 -0.55 8.46 8.78 1rdsA1 SER 103 HA 0.05 0.14 0.67 -0.75 4.49 4.60 1rdsA1 SER 103 HB2 0.03 -0.09 0.10 -0.04 3.95 3.94 1rdsA1 SER 103 HB3 0.04 0.05 0.04 -0.04 3.93 4.02 1rdsA1 SER 104 H -0.01 0.07 0.12 -0.55 8.46 8.09 1rdsA1 SER 104 HA -0.21 0.42 0.70 -0.75 4.49 4.64 1rdsA1 SER 104 HB2 -0.11 0.09 0.16 -0.04 3.95 4.05 1rdsA1 SER 104 HB3 -0.12 0.01 0.17 -0.04 3.93 3.96 1rdsA1 SER 105 H -0.02 0.06 0.02 -0.55 8.46 7.97 1rdsA1 SER 105 HA 0.01 0.21 0.46 -0.75 4.49 4.41 1rdsA1 SER 105 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.93 1rdsA1 SER 105 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91