============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 19 0.840 147.056-131.608 34.000 -99.200 -91.000 TYR 36 0.840 144.326-134.917 29.867 -99.200 -91.000 TRP 41 1.040 145.749-149.768 31.718 -99.200 -91.000 TRP6 41 1.020 145.053-151.352 33.335 -99.200 -91.000 TRP 42 1.040 152.075-145.321 32.523 -99.200 -91.000 TRP6 42 1.020 152.692-143.416 33.760 -99.200 -91.000 HIS 45 0.900 149.929-150.440 33.463 -99.200 -91.000 TYR 52 0.840 148.827-155.791 32.885 -99.200 -91.000 TYR 56 0.840 157.075-148.125 26.168 -99.200 -91.000 TRP 61 1.040 160.798-132.326 33.196 -99.200 -91.000 TRP6 61 1.020 161.133-132.195 35.534 -99.200 -91.000 TRP 87 1.040 144.058-155.404 63.751 -99.200 -91.000 TRP6 87 1.020 143.056-156.497 61.899 -99.200 -91.000 PHE 88 1.000 146.851-159.226 60.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hplC1 ARG 27 HA -0.05 -0.01 0.26 -0.75 4.34 3.78 3hplC1 ARG 27 HB2 -0.04 0.07 0.08 -0.04 1.90 1.96 3hplC1 ARG 27 HB3 -0.03 0.02 0.02 -0.04 1.80 1.78 3hplC1 ARG 27 HG2 -0.03 -0.04 -0.16 -0.04 1.67 1.41 3hplC1 ARG 27 HG3 -0.04 -0.03 0.08 -0.04 1.67 1.64 3hplC1 ARG 27 HD2 -0.03 0.04 0.01 -0.04 3.22 3.20 3hplC1 ARG 27 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.17 3hplC1 ALA 28 H -0.03 0.34 0.13 -0.55 8.40 8.29 3hplC1 ALA 28 HA -0.02 0.05 0.52 -0.75 4.34 4.14 3hplC1 ALA 28 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 3hplC1 ALA 29 H -0.03 0.17 -0.42 -0.55 8.40 7.57 3hplC1 ALA 29 HA -0.02 0.11 0.41 -0.75 4.34 4.08 3hplC1 ALA 29 HB3 -0.04 0.05 -0.01 -0.04 1.41 1.36 3hplC1 GLY 30 H -0.04 0.18 -0.24 -0.55 8.43 7.79 3hplC1 GLY 30 HA2 -0.04 0.07 0.44 -0.51 4.01 3.97 3hplC1 GLY 30 HA3 -0.04 0.11 0.32 -0.51 4.01 3.89 3hplC1 ALA 31 H -0.03 0.42 -0.07 -0.55 8.40 8.18 3hplC1 ALA 31 HA -0.02 -0.01 0.33 -0.75 4.34 3.89 3hplC1 ALA 31 HB3 -0.02 0.06 0.10 -0.04 1.41 1.51 3hplC1 ALA 32 H -0.02 0.39 -0.52 -0.55 8.40 7.70 3hplC1 ALA 32 HA -0.01 -0.04 0.37 -0.75 4.34 3.90 3hplC1 ALA 32 HB3 -0.02 0.07 0.15 -0.04 1.41 1.57 3hplC1 THR 33 H -0.02 0.53 -0.17 -0.55 8.28 8.08 3hplC1 THR 33 HA -0.02 -0.01 0.47 -0.75 4.39 4.08 3hplC1 THR 33 HB -0.02 0.09 0.17 -0.04 4.32 4.52 3hplC1 THR 33 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.11 3hplC1 VAL 34 H -0.02 0.42 -0.08 -0.55 8.24 8.01 3hplC1 VAL 34 HA -0.01 0.01 0.40 -0.75 4.13 3.78 3hplC1 VAL 34 HB -0.01 0.04 0.24 -0.04 2.12 2.35 3hplC1 VAL 34 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 3hplC1 VAL 34 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 3hplC1 LEU 35 H -0.01 0.49 0.05 -0.55 8.37 8.35 3hplC1 LEU 35 HA -0.00 -0.04 0.36 -0.75 4.35 3.91 3hplC1 LEU 35 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 3hplC1 LEU 35 HB3 -0.01 0.10 0.09 -0.04 1.64 1.78 3hplC1 LEU 35 HG -0.00 -0.01 -0.03 -0.04 1.64 1.55 3hplC1 LEU 35 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.92 3hplC1 LEU 35 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 3hplC1 LEU 36 H -0.01 0.61 -0.27 -0.55 8.37 8.15 3hplC1 LEU 36 HA -0.01 -0.04 0.46 -0.75 4.35 4.00 3hplC1 LEU 36 HB2 -0.02 0.10 0.16 -0.04 1.64 1.84 3hplC1 LEU 36 HB3 -0.02 0.13 0.23 -0.04 1.64 1.94 3hplC1 LEU 36 HG -0.02 -0.06 -0.22 -0.04 1.64 1.30 3hplC1 LEU 36 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.75 3hplC1 LEU 36 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.81 3hplC1 VAL 37 H -0.01 0.67 0.08 -0.55 8.24 8.42 3hplC1 VAL 37 HA -0.00 -0.03 0.41 -0.75 4.13 3.75 3hplC1 VAL 37 HB -0.00 0.12 0.15 -0.04 2.12 2.35 3hplC1 VAL 37 HG13 0.00 -0.03 0.02 -0.04 0.97 0.92 3hplC1 VAL 37 HG23 -0.00 0.14 0.16 -0.04 0.95 1.20 3hplC1 ILE 38 H -0.00 0.44 -0.49 -0.55 8.25 7.64 3hplC1 ILE 38 HA 0.00 0.02 0.54 -0.75 4.18 3.98 3hplC1 ILE 38 HB 0.00 0.18 0.13 -0.04 1.89 2.16 3hplC1 ILE 38 HG12 -0.01 -0.06 -0.04 -0.04 1.49 1.34 3hplC1 ILE 38 HG13 -0.00 0.28 -0.04 -0.04 1.21 1.40 3hplC1 ILE 38 HG23 -0.00 -0.03 0.01 -0.04 0.93 0.86 3hplC1 ILE 38 HD13 -0.01 -0.04 -0.08 -0.04 0.88 0.71 3hplC1 VAL 39 H 0.01 0.59 0.15 -0.55 8.24 8.44 3hplC1 VAL 39 HA 0.03 -0.03 0.52 -0.75 4.13 3.90 3hplC1 VAL 39 HB -0.00 0.13 0.20 -0.04 2.12 2.42 3hplC1 VAL 39 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 3hplC1 VAL 39 HG23 0.01 0.10 0.07 -0.04 0.95 1.08 3hplC1 LEU 40 H 0.01 0.77 -0.11 -0.55 8.37 8.49 3hplC1 LEU 40 HA 0.00 -0.00 0.38 -0.75 4.35 3.98 3hplC1 LEU 40 HB2 0.01 0.16 0.13 -0.04 1.64 1.89 3hplC1 LEU 40 HB3 0.01 -0.05 0.00 -0.04 1.64 1.57 3hplC1 LEU 40 HG -0.03 0.09 -0.10 -0.04 1.64 1.56 3hplC1 LEU 40 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3hplC1 LEU 40 HD23 -0.07 -0.02 -0.11 -0.04 0.89 0.64 3hplC1 LEU 41 H 0.03 0.30 -0.46 -0.55 8.37 7.70 3hplC1 LEU 41 HA 0.08 0.10 0.77 -0.75 4.35 4.55 3hplC1 LEU 41 HB2 0.01 0.09 0.23 -0.04 1.64 1.93 3hplC1 LEU 41 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 3hplC1 LEU 41 HG 0.02 0.23 0.06 -0.04 1.64 1.91 3hplC1 LEU 41 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 3hplC1 LEU 41 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 3hplC1 ALA 42 H 0.05 0.73 0.18 -0.55 8.40 8.81 3hplC1 ALA 42 HA 0.09 -0.01 0.41 -0.75 4.34 4.07 3hplC1 ALA 42 HB3 0.06 0.02 0.14 -0.04 1.41 1.58 3hplC1 GLY 43 H 0.11 0.55 -0.38 -0.55 8.43 8.17 3hplC1 GLY 43 HA2 0.20 -0.03 0.34 -0.51 4.01 4.00 3hplC1 GLY 43 HA3 0.18 0.14 0.24 -0.51 4.01 4.06 3hplC1 SER 44 H 0.20 0.37 -0.24 -0.55 8.46 8.25 3hplC1 SER 44 HA 0.33 -0.04 0.20 -0.75 4.49 4.22 3hplC1 SER 44 HB2 0.21 0.14 0.17 -0.04 3.95 4.43 3hplC1 SER 44 HB3 0.26 -0.02 0.04 -0.04 3.93 4.16 3hplC1 TYR 45 H 0.30 0.55 -0.41 -0.55 8.29 8.17 3hplC1 TYR 45 HA 0.28 -0.02 0.36 -0.75 4.56 4.43 3hplC1 TYR 45 HB2 0.04 0.04 0.09 -0.04 3.06 3.20 3hplC1 TYR 45 HB3 0.07 0.07 0.26 -0.04 2.98 3.34 3hplC1 TYR 45 HD2 -0.05 -0.01 0.00 -0.04 7.15 7.05 3hplC1 TYR 45 HE2 -0.04 -0.00 -0.02 -0.04 6.85 6.74 3hplC1 LEU 46 H 0.29 0.61 0.17 -0.55 8.37 8.89 3hplC1 LEU 46 HA -0.04 -0.03 0.39 -0.75 4.35 3.91 3hplC1 LEU 46 HB2 0.16 0.10 0.17 -0.04 1.64 2.02 3hplC1 LEU 46 HB3 0.10 -0.06 0.02 -0.04 1.64 1.65 3hplC1 LEU 46 HG 0.23 0.11 0.15 -0.04 1.64 2.10 3hplC1 LEU 46 HD13 0.10 -0.01 -0.01 -0.04 0.93 0.96 3hplC1 LEU 46 HD23 0.08 -0.02 0.03 -0.04 0.89 0.94 3hplC1 ALA 47 H 0.14 0.82 -0.24 -0.55 8.40 8.58 3hplC1 ALA 47 HA -0.02 -0.12 0.36 -0.75 4.34 3.81 3hplC1 ALA 47 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 3hplC1 VAL 48 H -0.02 0.61 -0.10 -0.55 8.24 8.18 3hplC1 VAL 48 HA -0.16 0.26 0.62 -0.75 4.13 4.09 3hplC1 VAL 48 HB -0.14 0.15 0.12 -0.04 2.12 2.21 3hplC1 VAL 48 HG13 -0.45 -0.04 -0.19 -0.04 0.97 0.26 3hplC1 VAL 48 HG23 -0.20 -0.05 -0.33 -0.04 0.95 0.33 3hplC1 LEU 49 H -0.15 0.52 -0.07 -0.55 8.37 8.12 3hplC1 LEU 49 HA -0.15 0.00 0.39 -0.75 4.35 3.84 3hplC1 LEU 49 HB2 -0.43 -0.03 0.02 -0.04 1.64 1.16 3hplC1 LEU 49 HB3 -0.16 0.05 0.14 -0.04 1.64 1.63 3hplC1 LEU 49 HG -0.11 -0.01 -0.10 -0.04 1.64 1.38 3hplC1 LEU 49 HD13 -0.10 0.00 0.07 -0.04 0.93 0.86 3hplC1 LEU 49 HD23 -0.17 -0.02 -0.02 -0.04 0.89 0.63 3hplC1 ALA 50 H -0.05 0.76 -0.11 -0.55 8.40 8.45 3hplC1 ALA 50 HA 0.01 0.06 0.52 -0.75 4.34 4.18 3hplC1 ALA 50 HB3 0.08 -0.07 -0.06 -0.04 1.41 1.31 3hplC1 GLU 51 H -0.08 0.62 -0.01 -0.55 8.60 8.57 3hplC1 GLU 51 HA -0.06 -0.12 0.52 -0.75 4.29 3.88 3hplC1 GLU 51 HB2 -0.15 0.32 0.18 -0.04 2.09 2.40 3hplC1 GLU 51 HB3 -0.13 -0.21 -0.10 -0.04 1.99 1.51 3hplC1 GLU 51 HG2 -0.16 0.16 0.21 -0.04 2.34 2.50 3hplC1 GLU 51 HG3 -0.27 -0.04 0.08 -0.04 2.34 2.07 3hplC1 ARG 52 H -0.09 0.52 -0.10 -0.55 8.46 8.24 3hplC1 ARG 52 HA -0.07 -0.04 0.35 -0.75 4.34 3.82 3hplC1 ARG 52 HB2 -0.07 0.10 0.03 -0.04 1.90 1.92 3hplC1 ARG 52 HB3 -0.06 -0.09 0.05 -0.04 1.80 1.67 3hplC1 ARG 52 HG2 -0.13 -0.08 0.11 -0.04 1.67 1.54 3hplC1 ARG 52 HG3 -0.13 0.09 0.05 -0.04 1.67 1.64 3hplC1 ARG 52 HD2 -0.08 -0.04 0.03 -0.04 3.22 3.09 3hplC1 ARG 52 HD3 -0.09 -0.06 0.05 -0.04 3.22 3.08 3hplC1 GLY 53 H -0.04 0.08 0.07 -0.55 8.43 7.99 3hplC1 GLY 53 HA2 -0.02 -0.05 0.36 -0.51 4.01 3.80 3hplC1 GLY 53 HA3 -0.02 0.19 0.63 -0.51 4.01 4.30 3hplC1 ALA 54 H -0.03 0.55 -0.46 -0.55 8.40 7.91 3hplC1 ALA 54 HA -0.01 0.13 0.76 -0.75 4.34 4.46 3hplC1 ALA 54 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3hplC1 PRO 55 HA -0.02 -0.04 0.40 -0.51 4.44 4.27 3hplC1 PRO 55 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 3hplC1 PRO 55 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 3hplC1 PRO 55 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 3hplC1 PRO 55 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 3hplC1 PRO 55 HD2 -0.01 0.05 0.24 -0.04 3.68 3.92 3hplC1 PRO 55 HD3 -0.01 0.51 0.46 -0.04 3.65 4.56 3hplC1 GLY 56 H -0.03 0.12 0.15 -0.55 8.43 8.13 3hplC1 GLY 56 HA2 -0.03 -0.01 0.34 -0.51 4.01 3.80 3hplC1 GLY 56 HA3 -0.02 0.13 0.57 -0.51 4.01 4.18 3hplC1 ALA 57 H -0.05 0.48 -0.30 -0.55 8.40 7.99 3hplC1 ALA 57 HA -0.10 -0.00 0.43 -0.75 4.34 3.91 3hplC1 ALA 57 HB3 -0.08 -0.03 0.05 -0.04 1.41 1.30 3hplC1 GLN 58 H -0.19 0.12 0.21 -0.55 8.47 8.06 3hplC1 GLN 58 HA -0.10 0.23 0.88 -0.75 4.36 4.62 3hplC1 GLN 58 HB2 -0.21 -0.02 0.07 -0.04 2.15 1.96 3hplC1 GLN 58 HB3 -0.10 -0.03 0.14 -0.04 2.02 1.99 3hplC1 GLN 58 HG2 -0.08 0.01 -0.06 -0.04 2.40 2.23 3hplC1 GLN 58 HG3 -0.14 0.14 -0.00 -0.04 2.39 2.34 3hplC1 GLN 58 HE21 -0.03 0.00 0.02 -0.04 6.97 6.92 3hplC1 GLN 58 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.59 3hplC1 LEU 59 H -0.20 0.07 -0.04 -0.55 8.37 7.66 3hplC1 LEU 59 HA -0.18 0.11 0.51 -0.75 4.35 4.03 3hplC1 LEU 59 HB2 -0.38 0.00 -0.03 -0.04 1.64 1.19 3hplC1 LEU 59 HB3 -0.33 0.04 0.12 -0.04 1.64 1.43 3hplC1 LEU 59 HG -0.46 0.02 -0.07 -0.04 1.64 1.08 3hplC1 LEU 59 HD13 -0.50 0.00 -0.16 -0.04 0.93 0.22 3hplC1 LEU 59 HD23 -1.49 -0.00 -0.14 -0.04 0.89 -0.78 3hplC1 ILE 60 H -0.12 0.44 -0.51 -0.55 8.25 7.50 3hplC1 ILE 60 HA -0.18 0.27 1.01 -0.75 4.18 4.54 3hplC1 ILE 60 HB -0.13 -0.01 0.09 -0.04 1.89 1.80 3hplC1 ILE 60 HG12 -0.10 0.04 -0.19 -0.04 1.49 1.19 3hplC1 ILE 60 HG13 -0.09 -0.03 -0.22 -0.04 1.21 0.83 3hplC1 ILE 60 HG23 -0.11 -0.02 -0.41 -0.04 0.93 0.34 3hplC1 ILE 60 HD13 -0.07 0.05 -0.05 -0.04 0.88 0.76 3hplC1 THR 61 H -0.11 0.17 -0.02 -0.55 8.28 7.77 3hplC1 THR 61 HA -0.27 0.25 0.94 -0.75 4.39 4.56 3hplC1 THR 61 HB -0.05 0.03 0.09 -0.04 4.32 4.35 3hplC1 THR 61 HG23 -0.07 0.04 -0.14 -0.04 1.22 1.01 3hplC1 TYR 62 H -0.44 0.20 0.08 -0.55 8.29 7.57 3hplC1 TYR 62 HA 0.07 0.10 0.29 -0.75 4.56 4.27 3hplC1 TYR 62 HB2 0.05 0.01 0.12 -0.04 3.06 3.20 3hplC1 TYR 62 HB3 0.08 0.02 -0.01 -0.04 2.98 3.03 3hplC1 TYR 62 HD2 0.08 0.01 -0.01 -0.04 7.15 7.19 3hplC1 TYR 62 HE2 -0.02 0.04 0.02 -0.04 6.85 6.84 3hplC1 PRO 63 HA 0.14 0.11 0.47 -0.51 4.44 4.65 3hplC1 PRO 63 HB2 0.07 -0.11 0.16 -0.04 2.28 2.36 3hplC1 PRO 63 HB3 0.08 0.08 0.07 -0.04 2.02 2.21 3hplC1 PRO 63 HG2 0.07 0.09 0.05 -0.04 2.03 2.19 3hplC1 PRO 63 HG3 0.11 0.08 0.04 -0.04 2.03 2.21 3hplC1 PRO 63 HD2 0.07 0.07 -0.17 -0.04 3.68 3.61 3hplC1 PRO 63 HD3 0.19 0.08 0.08 -0.04 3.65 3.96 3hplC1 ARG 64 H 0.09 0.19 0.03 -0.55 8.46 8.22 3hplC1 ARG 64 HA 0.24 0.01 0.36 -0.75 4.34 4.20 3hplC1 ARG 64 HB2 0.18 0.03 0.02 -0.04 1.90 2.10 3hplC1 ARG 64 HB3 0.09 0.03 0.11 -0.04 1.80 1.99 3hplC1 ARG 64 HG2 0.04 -0.06 0.09 -0.04 1.67 1.70 3hplC1 ARG 64 HG3 0.06 0.07 -0.05 -0.04 1.67 1.71 3hplC1 ARG 64 HD2 -0.01 -0.01 0.07 -0.04 3.22 3.23 3hplC1 ARG 64 HD3 0.04 0.05 0.00 -0.04 3.22 3.27 3hplC1 ALA 65 H 0.13 0.38 -0.66 -0.55 8.40 7.70 3hplC1 ALA 65 HA 0.18 -0.03 0.33 -0.75 4.34 4.07 3hplC1 ALA 65 HB3 0.15 0.11 0.02 -0.04 1.41 1.65 3hplC1 LEU 66 H 0.22 0.59 0.06 -0.55 8.37 8.70 3hplC1 LEU 66 HA 0.19 0.00 0.45 -0.75 4.35 4.23 3hplC1 LEU 66 HB2 0.16 0.02 0.21 -0.04 1.64 1.99 3hplC1 LEU 66 HB3 0.18 0.15 0.21 -0.04 1.64 2.13 3hplC1 LEU 66 HG 0.13 -0.05 -0.16 -0.04 1.64 1.51 3hplC1 LEU 66 HD13 0.09 -0.01 0.05 -0.04 0.93 1.02 3hplC1 LEU 66 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 3hplC1 TRP 67 H 0.33 0.28 -0.22 -0.55 7.97 7.82 3hplC1 TRP 67 HA -0.02 0.02 0.47 -0.75 4.62 4.34 3hplC1 TRP 67 HB2 0.00 -0.02 0.07 -0.04 3.23 3.24 3hplC1 TRP 67 HB3 0.02 0.08 0.18 -0.04 3.23 3.47 3hplC1 TRP 67 HD1 -0.02 0.03 -0.08 -0.04 7.22 7.11 3hplC1 TRP 67 HE1 0.06 -0.04 -0.06 -0.04 10.20 10.12 3hplC1 TRP 67 HE3 -0.02 0.02 0.05 -0.04 7.59 7.60 3hplC1 TRP 67 HZ2 0.44 0.00 -0.01 -0.04 7.44 7.83 3hplC1 TRP 67 HZ3 0.06 0.03 -0.00 -0.04 7.13 7.17 3hplC1 TRP 67 HH2 0.30 0.04 -0.01 -0.04 7.19 7.48 3hplC1 TRP 68 H 0.31 0.83 -0.10 -0.55 7.97 8.47 3hplC1 TRP 68 HA -0.44 -0.08 0.33 -0.75 4.62 3.68 3hplC1 TRP 68 HB2 0.05 -0.07 0.06 -0.04 3.23 3.22 3hplC1 TRP 68 HB3 0.03 0.43 0.31 -0.04 3.23 3.96 3hplC1 TRP 68 HD1 0.21 0.12 -0.09 -0.04 7.22 7.43 3hplC1 TRP 68 HE1 0.09 0.03 -0.01 -0.04 10.20 10.27 3hplC1 TRP 68 HE3 0.04 0.12 -0.07 -0.04 7.59 7.64 3hplC1 TRP 68 HZ2 0.04 -0.00 -0.01 -0.04 7.44 7.43 3hplC1 TRP 68 HZ3 0.05 -0.00 -0.19 -0.04 7.13 6.94 3hplC1 TRP 68 HH2 0.05 -0.02 -0.10 -0.04 7.19 7.08 3hplC1 SER 69 H 0.17 0.57 -0.01 -0.55 8.46 8.63 3hplC1 SER 69 HA -1.05 -0.00 0.41 -0.75 4.49 3.09 3hplC1 SER 69 HB2 -0.13 -0.04 0.05 -0.04 3.95 3.80 3hplC1 SER 69 HB3 0.05 -0.05 0.02 -0.04 3.93 3.92 3hplC1 VAL 70 H -0.19 0.59 -0.19 -0.55 8.24 7.90 3hplC1 VAL 70 HA -0.15 0.01 0.44 -0.75 4.13 3.67 3hplC1 VAL 70 HB -0.22 0.13 0.25 -0.04 2.12 2.23 3hplC1 VAL 70 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.74 3hplC1 VAL 70 HG23 0.02 0.06 0.09 -0.04 0.95 1.09 3hplC1 HIS 71 H -0.66 0.60 0.00 -0.55 8.41 7.81 3hplC1 HIS 71 HA -0.42 0.10 0.59 -0.75 4.63 4.14 3hplC1 HIS 71 HB2 -0.61 -0.09 0.12 -0.04 3.26 2.63 3hplC1 HIS 71 HB3 -1.04 0.06 0.09 -0.04 3.20 2.27 3hplC1 HIS 71 HD2 0.17 0.04 0.02 -0.04 6.97 7.15 3hplC1 HIS 71 HE1 0.17 0.11 0.05 -0.04 7.75 8.04 3hplC1 THR 72 H -0.42 0.45 -0.35 -0.55 8.28 7.41 3hplC1 THR 72 HA -0.35 0.02 0.59 -0.75 4.39 3.89 3hplC1 THR 72 HB -0.81 0.08 0.09 -0.04 4.32 3.64 3hplC1 THR 72 HG23 -0.28 -0.01 -0.05 -0.04 1.22 0.83 3hplC1 ALA 73 H -0.29 0.50 -0.09 -0.55 8.40 7.97 3hplC1 ALA 73 HA -0.15 0.15 0.54 -0.75 4.34 4.12 3hplC1 ALA 73 HB3 -0.14 0.01 0.14 -0.04 1.41 1.37 3hplC1 THR 74 H -0.17 0.54 0.04 -0.55 8.28 8.14 3hplC1 THR 74 HA -0.09 0.07 0.41 -0.75 4.39 4.02 3hplC1 THR 74 HB -0.10 -0.00 0.11 -0.04 4.32 4.29 3hplC1 THR 74 HG23 -0.08 0.03 0.06 -0.04 1.22 1.19 3hplC1 THR 75 H -0.18 -0.02 -1.63 -0.55 8.28 5.90 3hplC1 THR 75 HA -0.17 0.11 0.23 -0.75 4.39 3.81 3hplC1 THR 75 HB -0.10 -0.07 0.18 -0.04 4.32 4.29 3hplC1 THR 75 HG23 -0.09 0.04 -0.05 -0.04 1.22 1.09 3hplC1 VAL 76 H -0.26 0.33 -0.16 -0.55 8.24 7.60 3hplC1 VAL 76 HA -0.21 0.17 0.66 -0.75 4.13 4.00 3hplC1 VAL 76 HB -0.38 -0.09 0.09 -0.04 2.12 1.69 3hplC1 VAL 76 HG13 -0.62 -0.03 -0.12 -0.04 0.97 0.15 3hplC1 VAL 76 HG23 -0.15 0.02 -0.08 -0.04 0.95 0.70 3hplC1 GLY 77 H -0.47 0.56 0.03 -0.55 8.43 8.00 3hplC1 GLY 77 HA2 -1.07 -0.10 0.22 -0.51 4.01 2.55 3hplC1 GLY 77 HA3 -0.36 0.07 0.21 -0.51 4.01 3.42 3hplC1 TYR 78 H -0.56 0.02 -0.02 -0.55 8.29 7.19 3hplC1 TYR 78 HA -0.00 0.20 0.35 -0.75 4.56 4.36 3hplC1 TYR 78 HB2 0.28 -0.18 0.04 -0.04 3.06 3.16 3hplC1 TYR 78 HB3 0.16 0.05 0.04 -0.04 2.98 3.19 3hplC1 TYR 78 HD2 0.43 -0.00 0.01 -0.04 7.15 7.55 3hplC1 TYR 78 HE2 0.46 0.01 -0.01 -0.04 6.85 7.27 3hplC1 GLY 79 H 0.08 -0.00 -0.30 -0.55 8.43 7.66 3hplC1 GLY 79 HA2 0.27 0.06 0.16 -0.51 4.01 3.99 3hplC1 GLY 79 HA3 0.19 0.26 0.66 -0.51 4.01 4.60 3hplC1 ASP 80 H 0.42 0.01 -0.13 -0.55 8.40 8.16 3hplC1 ASP 80 HA 0.20 0.16 0.45 -0.75 4.63 4.68 3hplC1 ASP 80 HB2 0.22 0.02 0.07 -0.04 2.71 2.97 3hplC1 ASP 80 HB3 0.26 0.03 0.01 -0.04 2.70 2.96 3hplC1 LEU 81 H 0.39 0.06 -0.35 -0.55 8.37 7.92 3hplC1 LEU 81 HA -0.07 0.13 0.50 -0.75 4.35 4.16 3hplC1 LEU 81 HB2 0.43 -0.08 -0.08 -0.04 1.64 1.86 3hplC1 LEU 81 HB3 0.06 -0.01 -0.13 -0.04 1.64 1.52 3hplC1 LEU 81 HG 0.18 0.17 -0.48 -0.04 1.64 1.48 3hplC1 LEU 81 HD13 0.27 -0.02 -0.13 -0.04 0.93 1.01 3hplC1 LEU 81 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 3hplC1 TYR 82 H -0.42 0.24 0.06 -0.55 8.29 7.62 3hplC1 TYR 82 HA 0.15 0.12 0.56 -0.75 4.56 4.65 3hplC1 TYR 82 HB2 0.09 0.10 0.01 -0.04 3.06 3.22 3hplC1 TYR 82 HB3 0.14 0.03 -0.15 -0.04 2.98 2.97 3hplC1 TYR 82 HD2 0.04 0.10 -0.32 -0.04 7.15 6.93 3hplC1 TYR 82 HE2 0.02 0.04 -0.06 -0.04 6.85 6.81 3hplC1 PRO 83 HA -0.18 -0.01 0.53 -0.51 4.44 4.26 3hplC1 PRO 83 HB2 -0.02 -0.07 -0.23 -0.04 2.28 1.92 3hplC1 PRO 83 HB3 -0.26 0.05 -0.04 -0.04 2.02 1.73 3hplC1 PRO 83 HG2 0.13 0.08 0.00 -0.04 2.03 2.20 3hplC1 PRO 83 HG3 0.25 0.06 -0.04 -0.04 2.03 2.26 3hplC1 PRO 83 HD2 0.36 0.15 0.19 -0.04 3.68 4.34 3hplC1 PRO 83 HD3 0.02 0.12 0.08 -0.04 3.65 3.83 3hplC1 VAL 84 H -0.04 -0.04 0.24 -0.55 8.24 7.84 3hplC1 VAL 84 HA 0.07 0.29 0.96 -0.75 4.13 4.69 3hplC1 VAL 84 HB 0.04 0.03 0.08 -0.04 2.12 2.22 3hplC1 VAL 84 HG13 0.10 0.03 -0.15 -0.04 0.97 0.92 3hplC1 VAL 84 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 3hplC1 THR 85 H -0.02 -0.13 0.15 -0.55 8.28 7.74 3hplC1 THR 85 HA 0.00 0.30 0.81 -0.75 4.39 4.75 3hplC1 THR 85 HB 0.05 -0.05 0.19 -0.04 4.32 4.47 3hplC1 THR 85 HG23 -0.00 0.09 0.04 -0.04 1.22 1.31 3hplC1 LEU 86 H -0.02 0.22 0.18 -0.55 8.37 8.21 3hplC1 LEU 86 HA -0.11 0.20 0.53 -0.75 4.35 4.22 3hplC1 LEU 86 HB2 -0.14 0.09 0.10 -0.04 1.64 1.65 3hplC1 LEU 86 HB3 -0.18 -0.01 0.18 -0.04 1.64 1.59 3hplC1 LEU 86 HG -0.88 -0.02 -0.29 -0.04 1.64 0.42 3hplC1 LEU 86 HD13 -0.29 -0.01 0.03 -0.04 0.93 0.62 3hplC1 LEU 86 HD23 -0.29 0.02 -0.01 -0.04 0.89 0.57 3hplC1 TRP 87 H 0.10 0.18 0.06 -0.55 7.97 7.77 3hplC1 TRP 87 HA 0.02 0.13 0.52 -0.75 4.62 4.54 3hplC1 TRP 87 HB2 -0.00 0.05 0.09 -0.04 3.23 3.32 3hplC1 TRP 87 HB3 0.01 0.05 0.01 -0.04 3.23 3.26 3hplC1 TRP 87 HD1 -0.00 0.03 0.05 -0.04 7.22 7.26 3hplC1 TRP 87 HE1 0.01 0.04 0.00 -0.04 10.20 10.21 3hplC1 TRP 87 HE3 0.03 -0.06 0.04 -0.04 7.59 7.56 3hplC1 TRP 87 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.42 3hplC1 TRP 87 HZ3 0.02 0.01 -0.02 -0.04 7.13 7.10 3hplC1 TRP 87 HH2 0.02 0.02 -0.02 -0.04 7.19 7.17 3hplC1 GLY 88 H 0.11 0.02 -0.48 -0.55 8.43 7.54 3hplC1 GLY 88 HA2 0.07 0.13 0.40 -0.51 4.01 4.10 3hplC1 GLY 88 HA3 -0.00 0.00 0.21 -0.51 4.01 3.71 3hplC1 ARG 89 H 0.02 0.40 -0.33 -0.55 8.46 8.00 3hplC1 ARG 89 HA 0.11 0.04 0.39 -0.75 4.34 4.13 3hplC1 ARG 89 HB2 -0.02 0.11 0.12 -0.04 1.90 2.07 3hplC1 ARG 89 HB3 0.02 -0.02 0.00 -0.04 1.80 1.76 3hplC1 ARG 89 HG2 0.06 -0.01 -0.08 -0.04 1.67 1.59 3hplC1 ARG 89 HG3 0.02 0.04 -0.13 -0.04 1.67 1.56 3hplC1 ARG 89 HD2 -0.01 0.00 -0.17 -0.04 3.22 3.00 3hplC1 ARG 89 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.08 3hplC1 CYS 90 H 0.02 0.33 -0.33 -0.55 8.50 7.98 3hplC1 CYS 90 HA 0.02 0.04 0.40 -0.75 4.58 4.28 3hplC1 CYS 90 HB2 0.11 0.00 0.19 -0.04 2.97 3.23 3hplC1 CYS 90 HB3 0.15 -0.01 -0.04 -0.04 2.97 3.03 3hplC1 VAL 91 H 0.21 0.62 -0.17 -0.55 8.24 8.34 3hplC1 VAL 91 HA 0.19 -0.02 0.36 -0.75 4.13 3.91 3hplC1 VAL 91 HB 0.22 0.15 0.18 -0.04 2.12 2.64 3hplC1 VAL 91 HG13 0.31 -0.00 -0.10 -0.04 0.97 1.14 3hplC1 VAL 91 HG23 0.20 0.02 -0.00 -0.04 0.95 1.12 3hplC1 ALA 92 H 0.28 0.52 -0.31 -0.55 8.40 8.34 3hplC1 ALA 92 HA 0.38 -0.05 0.30 -0.75 4.34 4.23 3hplC1 ALA 92 HB3 0.33 0.09 0.15 -0.04 1.41 1.94 3hplC1 VAL 93 H 0.10 0.70 0.05 -0.55 8.24 8.54 3hplC1 VAL 93 HA 0.03 -0.02 0.37 -0.75 4.13 3.75 3hplC1 VAL 93 HB 0.04 0.06 0.13 -0.04 2.12 2.31 3hplC1 VAL 93 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.87 3hplC1 VAL 93 HG23 0.02 0.12 0.09 -0.04 0.95 1.14 3hplC1 VAL 94 H 0.08 0.56 -0.20 -0.55 8.24 8.12 3hplC1 VAL 94 HA 0.03 -0.04 0.41 -0.75 4.13 3.78 3hplC1 VAL 94 HB 0.09 0.21 0.21 -0.04 2.12 2.59 3hplC1 VAL 94 HG13 0.05 -0.03 -0.12 -0.04 0.97 0.83 3hplC1 VAL 94 HG23 0.07 -0.02 0.03 -0.04 0.95 0.99 3hplC1 VAL 95 H 0.04 0.66 0.02 -0.55 8.24 8.42 3hplC1 VAL 95 HA -0.03 -0.07 0.37 -0.75 4.13 3.64 3hplC1 VAL 95 HB -0.14 0.15 0.14 -0.04 2.12 2.24 3hplC1 VAL 95 HG13 -0.26 -0.04 -0.09 -0.04 0.97 0.54 3hplC1 VAL 95 HG23 0.04 0.03 -0.00 -0.04 0.95 0.97 3hplC1 MET 96 H -0.05 0.66 -0.10 -0.55 8.47 8.43 3hplC1 MET 96 HA -0.11 0.14 0.44 -0.75 4.52 4.23 3hplC1 MET 96 HB2 -0.03 0.16 0.22 -0.04 2.15 2.46 3hplC1 MET 96 HB3 -0.05 -0.05 0.08 -0.04 2.03 1.96 3hplC1 MET 96 HG2 -0.10 0.07 0.06 -0.04 2.63 2.61 3hplC1 MET 96 HG3 -0.05 0.14 -0.11 -0.04 2.56 2.50 3hplC1 MET 96 HE3 0.05 -0.03 -0.08 -0.04 2.10 2.00 3hplC1 VAL 97 H -0.02 0.62 -0.04 -0.55 8.24 8.25 3hplC1 VAL 97 HA -0.03 -0.02 0.40 -0.75 4.13 3.73 3hplC1 VAL 97 HB -0.00 0.10 0.14 -0.04 2.12 2.31 3hplC1 VAL 97 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.87 3hplC1 VAL 97 HG23 -0.01 0.06 0.06 -0.04 0.95 1.02 3hplC1 ALA 98 H -0.02 0.58 -0.08 -0.55 8.40 8.32 3hplC1 ALA 98 HA -0.02 -0.03 0.52 -0.75 4.34 4.06 3hplC1 ALA 98 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 3hplC1 GLY 99 H -0.06 0.59 -0.08 -0.55 8.43 8.34 3hplC1 GLY 99 HA2 -0.05 -0.09 0.48 -0.51 4.01 3.84 3hplC1 GLY 99 HA3 -0.07 0.31 0.48 -0.51 4.01 4.22 3hplC1 ILE 100 H -0.05 0.76 0.20 -0.55 8.25 8.61 3hplC1 ILE 100 HA -0.03 0.02 0.38 -0.75 4.18 3.79 3hplC1 THR 101 H -0.02 0.38 -0.63 -0.55 8.28 7.45 3hplC1 THR 101 HA -0.01 0.08 0.69 -0.75 4.39 4.39 3hplC1 THR 101 HB -0.02 0.07 0.24 -0.04 4.32 4.58 3hplC1 THR 101 HG23 -0.01 -0.03 -0.15 -0.04 1.22 0.98 3hplC1 SER 102 H -0.02 0.64 0.18 -0.55 8.46 8.71 3hplC1 SER 102 HA -0.02 -0.05 0.40 -0.75 4.49 4.06 3hplC1 SER 102 HB2 -0.02 0.06 0.15 -0.04 3.95 4.10 3hplC1 SER 102 HB3 -0.02 -0.08 -0.01 -0.04 3.93 3.78 3hplC1 ALA 103 H -0.02 0.60 -0.24 -0.55 8.40 8.20 3hplC1 ALA 103 HA -0.01 -0.03 0.34 -0.75 4.34 3.89 3hplC1 ALA 103 HB3 -0.02 0.04 0.05 -0.04 1.41 1.44 3hplC1 GLY 104 H -0.01 0.39 -0.22 -0.55 8.43 8.04 3hplC1 GLY 104 HA2 -0.00 -0.03 0.40 -0.51 4.01 3.87 3hplC1 GLY 104 HA3 -0.01 0.10 0.38 -0.51 4.01 3.98 3hplC1 LEU 105 H -0.01 0.85 -0.11 -0.55 8.37 8.55 3hplC1 LEU 105 HA -0.01 -0.01 0.47 -0.75 4.35 4.05 3hplC1 LEU 105 HB2 -0.01 0.12 0.03 -0.04 1.64 1.74 3hplC1 LEU 105 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.55 3hplC1 LEU 105 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 3hplC1 LEU 105 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 3hplC1 LEU 105 HD23 -0.02 -0.00 -0.18 -0.04 0.89 0.65 3hplC1 VAL 106 H -0.01 0.84 -0.03 -0.55 8.24 8.49 3hplC1 VAL 106 HA -0.03 -0.06 0.52 -0.75 4.13 3.81 3hplC1 VAL 106 HB -0.01 0.22 0.19 -0.04 2.12 2.49 3hplC1 VAL 106 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.82 3hplC1 VAL 106 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 3hplC1 THR 107 H -0.00 0.53 -0.14 -0.55 8.28 8.12 3hplC1 THR 107 HA 0.01 0.01 0.43 -0.75 4.39 4.09 3hplC1 THR 107 HB 0.01 0.15 0.22 -0.04 4.32 4.65 3hplC1 THR 107 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.07 3hplC1 ALA 108 H -0.00 0.83 0.08 -0.55 8.40 8.76 3hplC1 ALA 108 HA 0.01 -0.01 0.38 -0.75 4.34 3.96 3hplC1 ALA 108 HB3 -0.00 0.02 0.11 -0.04 1.41 1.49 3hplC1 ALA 109 H -0.02 0.34 -0.68 -0.55 8.40 7.50 3hplC1 ALA 109 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 3hplC1 ALA 109 HB3 -0.04 0.06 0.20 -0.04 1.41 1.58 3hplC1 LEU 110 H -0.04 0.69 0.15 -0.55 8.37 8.63 3hplC1 LEU 110 HA -0.10 -0.08 0.34 -0.75 4.35 3.76 3hplC1 LEU 110 HB2 -0.02 0.13 0.26 -0.04 1.64 1.96 3hplC1 LEU 110 HB3 -0.18 -0.05 0.02 -0.04 1.64 1.39 3hplC1 LEU 110 HG -0.01 0.15 0.13 -0.04 1.64 1.87 3hplC1 LEU 110 HD13 0.10 -0.02 0.00 -0.04 0.93 0.98 3hplC1 LEU 110 HD23 0.08 -0.03 0.05 -0.04 0.89 0.95 3hplC1 ALA 111 H -0.03 0.81 -0.26 -0.55 8.40 8.37 3hplC1 ALA 111 HA 0.06 -0.05 0.37 -0.75 4.34 3.97 3hplC1 ALA 111 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3hplC1 THR 112 H 0.01 0.56 0.05 -0.55 8.28 8.35 3hplC1 THR 112 HA 0.04 -0.05 0.39 -0.75 4.39 4.02 3hplC1 THR 112 HB 0.03 0.08 0.21 -0.04 4.32 4.60 3hplC1 THR 112 HG23 0.04 -0.03 -0.03 -0.04 1.22 1.16 3hplC1 TRP 113 H 0.10 0.47 -0.19 -0.55 7.97 7.81 3hplC1 TRP 113 HA -0.05 -0.02 0.44 -0.75 4.62 4.23 3hplC1 TRP 113 HB2 -0.16 -0.04 0.06 -0.04 3.23 3.05 3hplC1 TRP 113 HB3 -0.45 0.17 0.15 -0.04 3.23 3.07 3hplC1 TRP 113 HD1 -0.00 -0.03 0.08 -0.04 7.22 7.22 3hplC1 TRP 113 HE1 0.04 -0.00 -0.01 -0.04 10.20 10.19 3hplC1 TRP 113 HE3 -0.61 0.02 0.04 -0.04 7.59 7.00 3hplC1 TRP 113 HZ2 0.08 -0.00 -0.01 -0.04 7.44 7.47 3hplC1 TRP 113 HZ3 0.14 -0.01 0.00 -0.04 7.13 7.22 3hplC1 TRP 113 HH2 0.14 -0.01 -0.01 -0.04 7.19 7.27 3hplC1 PHE 114 H -0.25 0.65 0.01 -0.55 8.34 8.20 3hplC1 PHE 114 HA -0.49 -0.02 0.47 -0.75 4.62 3.83 3hplC1 PHE 114 HB2 -0.10 0.15 0.14 -0.04 3.15 3.30 3hplC1 PHE 114 HB3 -0.19 -0.06 0.06 -0.04 3.06 2.82 3hplC1 PHE 114 HD2 -0.57 -0.02 -0.05 -0.04 7.28 6.60 3hplC1 PHE 114 HE2 -0.67 -0.03 -0.02 -0.04 7.38 6.62 3hplC1 PHE 114 HZ 0.06 -0.03 -0.00 -0.04 7.32 7.31 3hplC1 VAL 115 H 0.07 0.52 -0.16 -0.55 8.24 8.12 3hplC1 VAL 115 HA 0.03 0.02 0.47 -0.75 4.13 3.90 3hplC1 VAL 115 HB 0.04 0.10 0.15 -0.04 2.12 2.37 3hplC1 VAL 115 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 3hplC1 VAL 115 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 3hplC1 GLY 116 H 0.06 0.58 -0.08 -0.55 8.43 8.44 3hplC1 GLY 116 HA2 0.04 0.04 0.50 -0.51 4.01 4.08 3hplC1 GLY 116 HA3 0.08 0.02 0.33 -0.51 4.01 3.93 3hplC1 ARG 117 H 0.01 0.70 0.09 -0.55 8.46 8.71 3hplC1 ARG 117 HA 0.02 -0.03 0.31 -0.75 4.34 3.89 3hplC1 ARG 117 HB2 -0.25 0.05 0.14 -0.04 1.90 1.80 3hplC1 ARG 117 HB3 -0.17 0.04 0.16 -0.04 1.80 1.79 3hplC1 ARG 117 HG2 -0.10 0.00 -0.13 -0.04 1.67 1.40 3hplC1 ARG 117 HG3 -0.04 -0.04 0.02 -0.04 1.67 1.56 3hplC1 ARG 117 HD2 -0.19 -0.04 -0.02 -0.04 3.22 2.93 3hplC1 ARG 117 HD3 -0.62 -0.01 -0.02 -0.04 3.22 2.53 3hplC1 GLU 118 H -0.03 0.54 -0.40 -0.55 8.60 8.16 3hplC1 GLU 118 HA -0.04 -0.06 0.36 -0.75 4.29 3.79 3hplC1 GLU 118 HB2 -0.05 -0.06 0.12 -0.04 2.09 2.06 3hplC1 GLU 118 HB3 -0.01 0.13 0.18 -0.04 1.99 2.25 3hplC1 GLU 118 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.22 3hplC1 GLU 118 HG3 -0.02 -0.00 -0.36 -0.04 2.34 1.92 3hplC1 GLN 119 H 0.00 0.43 -0.31 -0.55 8.47 8.05 3hplC1 GLN 119 HA 0.00 -0.05 0.44 -0.75 4.36 3.99 3hplC1 GLN 119 HB2 0.02 0.10 0.27 -0.04 2.15 2.50 3hplC1 GLN 119 HB3 0.01 -0.11 0.20 -0.04 2.02 2.08 3hplC1 GLN 119 HG2 0.01 0.65 0.29 -0.04 2.40 3.31 3hplC1 GLN 119 HG3 0.02 -0.14 0.08 -0.04 2.39 2.31 3hplC1 GLN 119 HE21 0.00 -0.08 -0.01 -0.04 6.97 6.84 3hplC1 GLN 119 HE22 0.00 0.04 -0.06 -0.04 7.69 7.64 3hplC1 GLU 120 H -0.01 0.93 0.17 -0.55 8.60 9.15 3hplC1 GLU 120 HA 0.00 0.03 0.35 -0.75 4.29 3.92 3hplC1 GLU 120 HB2 -0.00 0.29 -0.13 -0.04 2.09 2.21 3hplC1 GLU 120 HB3 0.00 -0.12 0.05 -0.04 1.99 1.88 3hplC1 GLU 120 HG2 0.01 -0.15 0.06 -0.04 2.34 2.23 3hplC1 GLU 120 HG3 0.01 0.63 -0.09 -0.04 2.34 2.85