============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 29.251 30.829 47.789 -99.200 -91.000 PHE 13 1.000 27.989 52.261 27.515 -99.200 -91.000 HIS 21 0.900 23.947 52.338 39.450 -99.200 -91.000 PHE 27 1.000 24.045 43.632 40.652 -99.200 -91.000 TYR 30 0.840 26.910 40.608 36.030 -99.200 -91.000 TYR 37 0.840 25.487 23.357 42.138 -99.200 -91.000 PHE 38 1.000 20.463 24.089 37.790 -99.200 -91.000 TRP 43 1.040 24.603 22.792 28.596 -99.200 -91.000 TRP6 43 1.020 24.459 24.902 27.531 -99.200 -91.000 HIS 48 0.900 15.076 18.122 31.769 -99.200 -91.000 PHE 49 1.000 16.777 21.440 38.993 -99.200 -91.000 TYR 57 0.840 19.839 43.973 43.378 -99.200 -91.000 PHE 68 1.000 37.028 36.188 40.161 -99.200 -91.000 HIS 84 0.900 21.877 31.823 42.792 -99.200 -91.000 TRP 102 1.040 12.673 17.086 38.174 -99.200 -91.000 TRP6 102 1.020 14.706 16.899 36.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cyeA1 GLU 2 HA 0.05 -0.06 0.21 -0.75 4.29 3.73 2cyeA1 GLU 2 HB2 0.03 -0.01 -0.04 -0.04 2.09 2.03 2cyeA1 GLU 2 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 2cyeA1 GLU 2 HG2 0.04 -0.02 0.02 -0.04 2.34 2.34 2cyeA1 GLU 2 HG3 0.08 0.02 -0.06 -0.04 2.34 2.33 2cyeA1 GLY 3 H 0.03 0.13 0.03 -0.55 8.43 8.07 2cyeA1 GLY 3 HA2 -0.08 0.00 0.30 -0.51 4.01 3.73 2cyeA1 GLY 3 HA3 -0.09 0.11 0.53 -0.51 4.01 4.05 2cyeA1 PHE 4 H 0.22 0.15 -0.45 -0.55 8.34 7.71 2cyeA1 PHE 4 HA 0.01 0.25 0.85 -0.75 4.62 4.97 2cyeA1 PHE 4 HB2 -0.01 -0.01 -0.04 -0.04 3.15 3.05 2cyeA1 PHE 4 HB3 0.01 0.02 -0.02 -0.04 3.06 3.03 2cyeA1 PHE 4 HD2 -0.02 0.09 -0.36 -0.04 7.28 6.95 2cyeA1 PHE 4 HE2 -0.02 0.05 -0.22 -0.04 7.38 7.15 2cyeA1 PHE 4 HZ -0.01 -0.06 -0.17 -0.04 7.32 7.04 2cyeA1 PRO 5 HA 0.04 0.06 0.51 -0.51 4.44 4.54 2cyeA1 PRO 5 HB2 -0.00 -0.01 0.02 -0.04 2.28 2.25 2cyeA1 PRO 5 HB3 0.02 0.18 0.10 -0.04 2.02 2.28 2cyeA1 PRO 5 HG2 0.27 0.06 0.16 -0.04 2.03 2.48 2cyeA1 PRO 5 HG3 0.16 -0.02 0.05 -0.04 2.03 2.18 2cyeA1 PRO 5 HD2 0.09 0.19 0.33 -0.04 3.68 4.25 2cyeA1 PRO 5 HD3 -0.00 0.17 0.13 -0.04 3.65 3.91 2cyeA1 VAL 6 H 0.19 0.30 -0.04 -0.55 8.24 8.14 2cyeA1 VAL 6 HA 0.05 0.18 0.94 -0.75 4.13 4.54 2cyeA1 VAL 6 HB 0.23 0.01 0.06 -0.04 2.12 2.38 2cyeA1 VAL 6 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 2cyeA1 VAL 6 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.72 2cyeA1 ARG 7 H 0.03 0.27 0.18 -0.55 8.46 8.38 2cyeA1 ARG 7 HA 0.02 0.37 0.94 -0.75 4.34 4.92 2cyeA1 ARG 7 HB2 -0.02 -0.03 -0.08 -0.04 1.90 1.73 2cyeA1 ARG 7 HB3 0.01 0.05 -0.28 -0.04 1.80 1.53 2cyeA1 ARG 7 HG2 -0.06 0.03 -0.10 -0.04 1.67 1.50 2cyeA1 ARG 7 HG3 0.00 -0.04 -0.00 -0.04 1.67 1.59 2cyeA1 ARG 7 HD2 0.13 0.01 -0.52 -0.04 3.22 2.80 2cyeA1 ARG 7 HD3 -0.09 -0.02 -0.16 -0.04 3.22 2.90 2cyeA1 VAL 8 H 0.04 0.56 0.38 -0.55 8.24 8.67 2cyeA1 VAL 8 HA 0.05 0.19 1.00 -0.75 4.13 4.62 2cyeA1 VAL 8 HB -0.02 0.04 0.08 -0.04 2.12 2.18 2cyeA1 VAL 8 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.73 2cyeA1 VAL 8 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 2cyeA1 ARG 9 H 0.00 0.14 0.21 -0.55 8.46 8.26 2cyeA1 ARG 9 HA -0.22 0.29 1.06 -0.75 4.34 4.71 2cyeA1 ARG 9 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.92 2cyeA1 ARG 9 HB3 -0.08 -0.05 0.09 -0.04 1.80 1.73 2cyeA1 ARG 9 HG2 -0.39 0.09 0.15 -0.04 1.67 1.49 2cyeA1 ARG 9 HG3 -0.55 -0.03 0.05 -0.04 1.67 1.11 2cyeA1 ARG 9 HD2 -0.13 -0.05 -0.18 -0.04 3.22 2.82 2cyeA1 ARG 9 HD3 -0.20 -0.01 -0.11 -0.04 3.22 2.85 2cyeA1 VAL 10 H -0.34 0.59 0.29 -0.55 8.24 8.23 2cyeA1 VAL 10 HA -0.21 0.13 0.80 -0.75 4.13 4.09 2cyeA1 VAL 10 HB -0.33 0.08 -0.05 -0.04 2.12 1.77 2cyeA1 VAL 10 HG13 -0.42 -0.01 -0.20 -0.04 0.97 0.30 2cyeA1 VAL 10 HG23 -1.00 -0.02 -0.29 -0.04 0.95 -0.40 2cyeA1 ASP 11 H -0.17 0.19 0.11 -0.55 8.40 7.98 2cyeA1 ASP 11 HA -0.16 0.16 0.89 -0.75 4.63 4.77 2cyeA1 ASP 11 HB2 -0.08 -0.03 0.10 -0.04 2.71 2.66 2cyeA1 ASP 11 HB3 -0.07 0.04 0.01 -0.04 2.70 2.64 2cyeA1 VAL 12 H -0.11 0.21 0.14 -0.55 8.24 7.93 2cyeA1 VAL 12 HA -0.01 0.06 0.41 -0.75 4.13 3.83 2cyeA1 VAL 12 HB -0.02 -0.20 0.16 -0.04 2.12 2.01 2cyeA1 VAL 12 HG13 0.03 0.02 -0.33 -0.04 0.97 0.65 2cyeA1 VAL 12 HG23 -0.07 0.07 -0.03 -0.04 0.95 0.89 2cyeA1 ARG 13 H 0.05 0.13 0.17 -0.55 8.46 8.27 2cyeA1 ARG 13 HA 0.05 0.23 0.81 -0.75 4.34 4.67 2cyeA1 ARG 13 HB2 0.05 -0.06 0.06 -0.04 1.90 1.91 2cyeA1 ARG 13 HB3 0.06 -0.09 0.10 -0.04 1.80 1.84 2cyeA1 ARG 13 HG2 0.02 0.03 -0.06 -0.04 1.67 1.63 2cyeA1 ARG 13 HG3 0.02 0.19 -0.03 -0.04 1.67 1.81 2cyeA1 ARG 13 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 2cyeA1 ARG 13 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 2cyeA1 PHE 14 H 0.19 0.22 0.16 -0.55 8.34 8.35 2cyeA1 PHE 14 HA -0.01 0.11 0.40 -0.75 4.62 4.37 2cyeA1 PHE 14 HB2 -0.01 0.04 0.13 -0.04 3.15 3.27 2cyeA1 PHE 14 HB3 -0.01 -0.03 0.11 -0.04 3.06 3.09 2cyeA1 PHE 14 HD2 -0.01 -0.02 -0.07 -0.04 7.28 7.14 2cyeA1 PHE 14 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.31 2cyeA1 PHE 14 HZ -0.01 0.02 -0.02 -0.04 7.32 7.26 2cyeA1 ARG 15 H 0.13 0.03 -0.19 -0.55 8.46 7.87 2cyeA1 ARG 15 HA -0.04 0.13 0.32 -0.75 4.34 4.00 2cyeA1 ARG 15 HB2 0.08 -0.01 0.07 -0.04 1.90 2.00 2cyeA1 ARG 15 HB3 0.04 -0.02 -0.02 -0.04 1.80 1.75 2cyeA1 ARG 15 HG2 0.03 0.01 -0.03 -0.04 1.67 1.63 2cyeA1 ARG 15 HG3 -0.00 0.03 -0.02 -0.04 1.67 1.64 2cyeA1 ARG 15 HD2 0.06 -0.02 0.01 -0.04 3.22 3.23 2cyeA1 ARG 15 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2cyeA1 ASP 16 H -0.02 0.26 -0.61 -0.55 8.40 7.48 2cyeA1 ASP 16 HA -0.05 0.08 0.48 -0.75 4.63 4.39 2cyeA1 ASP 16 HB2 0.00 0.18 0.02 -0.04 2.71 2.87 2cyeA1 ASP 16 HB3 -0.05 -0.07 0.06 -0.04 2.70 2.60 2cyeA1 LEU 17 H -0.21 0.44 -0.35 -0.55 8.37 7.71 2cyeA1 LEU 17 HA -0.12 0.06 0.56 -0.75 4.35 4.10 2cyeA1 LEU 17 HB2 -0.41 0.08 0.02 -0.04 1.64 1.28 2cyeA1 LEU 17 HB3 -0.22 -0.01 -0.08 -0.04 1.64 1.29 2cyeA1 LEU 17 HG -0.15 0.08 -0.02 -0.04 1.64 1.51 2cyeA1 LEU 17 HD13 -0.14 -0.02 -0.05 -0.04 0.93 0.68 2cyeA1 LEU 17 HD23 -0.04 -0.04 -0.50 -0.04 0.89 0.27 2cyeA1 ASP 18 H -0.23 0.68 0.31 -0.55 8.40 8.61 2cyeA1 ASP 18 HA -0.15 0.13 0.58 -0.75 4.63 4.44 2cyeA1 ASP 18 HB2 -0.58 0.02 0.11 -0.04 2.71 2.22 2cyeA1 ASP 18 HB3 -0.22 -0.04 0.13 -0.04 2.70 2.52 2cyeA1 PRO 19 HA -0.12 0.13 0.41 -0.51 4.44 4.35 2cyeA1 PRO 19 HB2 -0.06 -0.00 0.06 -0.04 2.28 2.23 2cyeA1 PRO 19 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 2cyeA1 PRO 19 HG2 -0.05 0.04 0.10 -0.04 2.03 2.07 2cyeA1 PRO 19 HG3 -0.07 0.08 0.10 -0.04 2.03 2.10 2cyeA1 PRO 19 HD2 -0.10 0.07 0.23 -0.04 3.68 3.83 2cyeA1 PRO 19 HD3 -0.10 0.17 0.25 -0.04 3.65 3.92 2cyeA1 LEU 20 H -0.21 0.06 -0.27 -0.55 8.37 7.40 2cyeA1 LEU 20 HA -0.05 0.15 0.48 -0.75 4.35 4.17 2cyeA1 LEU 20 HB2 -0.12 -0.05 0.00 -0.04 1.64 1.43 2cyeA1 LEU 20 HB3 0.05 0.04 0.07 -0.04 1.64 1.76 2cyeA1 LEU 20 HG -0.02 -0.06 -0.01 -0.04 1.64 1.50 2cyeA1 LEU 20 HD13 0.08 0.01 -0.00 -0.04 0.93 0.97 2cyeA1 LEU 20 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2cyeA1 GLY 21 H -0.24 0.46 -0.48 -0.55 8.43 7.63 2cyeA1 GLY 21 HA2 -0.11 0.04 0.24 -0.51 4.01 3.66 2cyeA1 GLY 21 HA3 -0.04 0.13 0.60 -0.51 4.01 4.19 2cyeA1 HIS 22 H -0.52 0.06 0.01 -0.55 8.41 7.41 2cyeA1 HIS 22 HA 0.01 0.34 0.88 -0.75 4.63 5.11 2cyeA1 HIS 22 HB2 0.06 -0.05 0.05 -0.04 3.26 3.28 2cyeA1 HIS 22 HB3 0.02 0.06 -0.18 -0.04 3.20 3.05 2cyeA1 HIS 22 HD2 0.02 0.25 -0.40 -0.04 6.97 6.80 2cyeA1 HIS 22 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.64 2cyeA1 VAL 23 H 0.15 0.52 0.24 -0.55 8.24 8.60 2cyeA1 VAL 23 HA -0.01 0.09 0.27 -0.75 4.13 3.73 2cyeA1 VAL 23 HB -0.13 -0.06 0.09 -0.04 2.12 1.97 2cyeA1 VAL 23 HG13 -0.42 0.04 -0.18 -0.04 0.97 0.36 2cyeA1 VAL 23 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.79 2cyeA1 ASN 24 H -0.02 0.71 0.36 -0.55 8.53 9.04 2cyeA1 ASN 24 HA 0.07 0.04 0.50 -0.75 4.76 4.61 2cyeA1 ASN 24 HB2 -0.04 0.13 0.07 -0.04 2.88 2.99 2cyeA1 ASN 24 HB3 -0.03 0.00 0.17 -0.04 2.79 2.90 2cyeA1 ASN 24 HD21 -0.03 0.01 0.05 -0.04 7.03 7.03 2cyeA1 ASN 24 HD22 -0.03 0.05 0.08 -0.04 7.74 7.80 2cyeA1 ASN 25 H -0.04 0.16 0.19 -0.55 8.53 8.29 2cyeA1 ASN 25 HA -0.12 0.12 0.30 -0.75 4.76 4.31 2cyeA1 ASN 25 HB2 -0.56 0.07 0.07 -0.04 2.88 2.42 2cyeA1 ASN 25 HB3 -0.40 0.03 0.16 -0.04 2.79 2.54 2cyeA1 ASN 25 HD21 -0.03 0.01 -0.06 -0.04 7.03 6.91 2cyeA1 ASN 25 HD22 -0.01 0.04 -0.19 -0.04 7.74 7.54 2cyeA1 ALA 26 H 0.01 0.07 -0.19 -0.55 8.40 7.74 2cyeA1 ALA 26 HA 0.06 0.15 0.49 -0.75 4.34 4.29 2cyeA1 ALA 26 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2cyeA1 VAL 27 H 0.01 0.18 -0.21 -0.55 8.24 7.66 2cyeA1 VAL 27 HA -0.10 0.05 0.35 -0.75 4.13 3.67 2cyeA1 VAL 27 HB -0.21 0.16 0.09 -0.04 2.12 2.12 2cyeA1 VAL 27 HG13 -0.44 -0.02 -0.05 -0.04 0.97 0.42 2cyeA1 VAL 27 HG23 -0.06 -0.01 0.06 -0.04 0.95 0.90 2cyeA1 PHE 28 H 0.26 0.32 -0.47 -0.55 8.34 7.89 2cyeA1 PHE 28 HA -0.45 -0.00 0.33 -0.75 4.62 3.74 2cyeA1 PHE 28 HB2 0.12 0.23 0.02 -0.04 3.15 3.48 2cyeA1 PHE 28 HB3 -0.05 0.00 -0.14 -0.04 3.06 2.83 2cyeA1 PHE 28 HD2 0.01 0.08 -0.14 -0.04 7.28 7.19 2cyeA1 PHE 28 HE2 0.06 0.14 -0.21 -0.04 7.38 7.34 2cyeA1 PHE 28 HZ 0.09 -0.06 -0.00 -0.04 7.32 7.31 2cyeA1 LEU 29 H 0.07 0.31 -0.32 -0.55 8.37 7.89 2cyeA1 LEU 29 HA -0.03 0.08 0.38 -0.75 4.35 4.02 2cyeA1 LEU 29 HB2 0.02 0.16 0.13 -0.04 1.64 1.90 2cyeA1 LEU 29 HB3 -0.01 -0.01 -0.03 -0.04 1.64 1.54 2cyeA1 LEU 29 HG -0.06 0.03 -0.05 -0.04 1.64 1.52 2cyeA1 LEU 29 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.88 2cyeA1 LEU 29 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2cyeA1 SER 30 H -0.04 0.20 -0.35 -0.55 8.46 7.72 2cyeA1 SER 30 HA 0.03 0.06 0.47 -0.75 4.49 4.30 2cyeA1 SER 30 HB2 -0.02 0.11 0.10 -0.04 3.95 4.10 2cyeA1 SER 30 HB3 0.06 -0.06 -0.01 -0.04 3.93 3.88 2cyeA1 TYR 31 H -0.01 0.34 -0.30 -0.55 8.29 7.78 2cyeA1 TYR 31 HA -0.04 -0.01 0.26 -0.75 4.56 4.01 2cyeA1 TYR 31 HB2 -0.05 0.27 0.11 -0.04 3.06 3.35 2cyeA1 TYR 31 HB3 -0.06 -0.06 0.01 -0.04 2.98 2.83 2cyeA1 TYR 31 HD2 -0.16 -0.00 -0.14 -0.04 7.15 6.81 2cyeA1 TYR 31 HE2 -0.23 -0.04 -0.12 -0.04 6.85 6.42 2cyeA1 GLU 33 HA 0.02 -0.11 0.28 -0.75 4.29 3.73 2cyeA1 GLU 33 HB2 0.02 0.09 0.11 -0.04 2.09 2.27 2cyeA1 GLU 33 HB3 0.05 0.11 0.06 -0.04 1.99 2.16 2cyeA1 GLU 33 HG2 0.07 -0.03 -0.26 -0.04 2.34 2.07 2cyeA1 GLU 33 HG3 0.07 -0.05 -0.02 -0.04 2.34 2.30 2cyeA1 LEU 34 H 0.05 0.53 -0.84 -0.55 8.37 7.57 2cyeA1 LEU 34 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 2cyeA1 LEU 34 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 2cyeA1 LEU 34 HB3 0.01 0.11 0.10 -0.04 1.64 1.82 2cyeA1 LEU 34 HG -0.03 -0.03 -0.14 -0.04 1.64 1.40 2cyeA1 LEU 34 HD13 -0.03 -0.02 0.04 -0.04 0.93 0.88 2cyeA1 LEU 34 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 2cyeA1 ALA 35 H 0.03 0.39 -0.01 -0.55 8.40 8.26 2cyeA1 ALA 35 HA 0.01 0.04 0.33 -0.75 4.34 3.96 2cyeA1 ALA 35 HB3 0.04 0.03 -0.18 -0.04 1.41 1.26 2cyeA1 ARG 36 H 0.01 0.17 -0.30 -0.55 8.46 7.79 2cyeA1 ARG 36 HA -0.26 0.06 0.29 -0.75 4.34 3.66 2cyeA1 ARG 36 HB2 0.01 0.03 -0.00 -0.04 1.90 1.90 2cyeA1 ARG 36 HB3 -0.09 0.11 0.05 -0.04 1.80 1.83 2cyeA1 ARG 36 HG2 -1.01 -0.02 -0.26 -0.04 1.67 0.34 2cyeA1 ARG 36 HG3 -0.80 -0.01 -0.07 -0.04 1.67 0.74 2cyeA1 ARG 36 HD2 -0.16 -0.03 -0.13 -0.04 3.22 2.86 2cyeA1 ARG 36 HD3 0.09 0.03 -0.09 -0.04 3.22 3.20 2cyeA1 ILE 37 H -0.03 0.75 -0.17 -0.55 8.25 8.26 2cyeA1 ILE 37 HA 0.14 0.00 0.42 -0.75 4.18 3.99 2cyeA1 ILE 37 HB 0.02 0.13 0.10 -0.04 1.89 2.10 2cyeA1 ILE 37 HG12 0.16 -0.04 -0.03 -0.04 1.49 1.53 2cyeA1 ILE 37 HG13 0.27 -0.03 0.03 -0.04 1.21 1.44 2cyeA1 ILE 37 HG23 0.09 -0.02 -0.13 -0.04 0.93 0.83 2cyeA1 ILE 37 HD13 0.07 0.13 -0.03 -0.04 0.88 1.02 2cyeA1 ARG 38 H -0.02 0.47 -0.28 -0.55 8.46 8.08 2cyeA1 ARG 38 HA -0.08 -0.01 0.40 -0.75 4.34 3.90 2cyeA1 ARG 38 HB2 -0.03 0.18 0.15 -0.04 1.90 2.15 2cyeA1 ARG 38 HB3 0.01 0.07 -0.04 -0.04 1.80 1.79 2cyeA1 ARG 38 HG2 -0.10 -0.06 0.06 -0.04 1.67 1.53 2cyeA1 ARG 38 HG3 -0.06 -0.03 0.01 -0.04 1.67 1.55 2cyeA1 ARG 38 HD2 -0.02 0.04 -0.11 -0.04 3.22 3.09 2cyeA1 ARG 38 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.10 2cyeA1 TYR 39 H 0.08 0.40 -0.36 -0.55 8.29 7.86 2cyeA1 TYR 39 HA 0.00 0.05 0.42 -0.75 4.56 4.28 2cyeA1 TYR 39 HB2 -0.08 0.05 0.01 -0.04 3.06 2.99 2cyeA1 TYR 39 HB3 -0.23 0.14 0.09 -0.04 2.98 2.94 2cyeA1 TYR 39 HD2 0.05 0.04 -0.27 -0.04 7.15 6.92 2cyeA1 TYR 39 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 2cyeA1 PHE 40 H 0.16 0.57 -0.12 -0.55 8.34 8.39 2cyeA1 PHE 40 HA 0.25 -0.01 0.41 -0.75 4.62 4.52 2cyeA1 PHE 40 HB2 0.20 0.10 0.13 -0.04 3.15 3.53 2cyeA1 PHE 40 HB3 0.27 -0.09 -0.09 -0.04 3.06 3.11 2cyeA1 PHE 40 HD2 0.21 -0.06 -0.14 -0.04 7.28 7.26 2cyeA1 PHE 40 HE2 -0.15 -0.02 -0.11 -0.04 7.38 7.05 2cyeA1 PHE 40 HZ -0.48 -0.06 -0.12 -0.04 7.32 6.61 2cyeA1 GLN 41 H 0.19 0.47 -0.37 -0.55 8.47 8.21 2cyeA1 GLN 41 HA 0.22 -0.04 0.30 -0.75 4.36 4.08 2cyeA1 GLN 41 HB2 -0.03 0.20 0.11 -0.04 2.15 2.39 2cyeA1 GLN 41 HB3 -0.03 -0.05 0.04 -0.04 2.02 1.94 2cyeA1 GLN 41 HG2 -0.17 -0.11 0.03 -0.04 2.40 2.11 2cyeA1 GLN 41 HG3 -0.08 0.08 0.02 -0.04 2.39 2.37 2cyeA1 GLN 41 HE21 -1.03 -0.03 -0.03 -0.04 6.97 5.84 2cyeA1 GLN 41 HE22 -2.73 -0.09 -0.03 -0.04 7.69 4.81 2cyeA1 ARG 42 H 0.10 0.30 -0.84 -0.55 8.46 7.46 2cyeA1 ARG 42 HA 0.03 0.11 0.83 -0.75 4.34 4.56 2cyeA1 ARG 42 HB2 -0.14 0.15 0.06 -0.04 1.90 1.94 2cyeA1 ARG 42 HB3 -0.07 -0.07 0.07 -0.04 1.80 1.68 2cyeA1 ARG 42 HG2 -0.03 -0.07 -0.05 -0.04 1.67 1.48 2cyeA1 ARG 42 HG3 -0.02 0.06 -0.17 -0.04 1.67 1.49 2cyeA1 ARG 42 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.07 2cyeA1 ARG 42 HD3 -0.14 0.01 0.00 -0.04 3.22 3.05 2cyeA1 ILE 43 H 0.17 0.24 -0.14 -0.55 8.25 7.97 2cyeA1 ILE 43 HA 0.07 0.22 0.85 -0.75 4.18 4.57 2cyeA1 ILE 43 HB 0.14 -0.04 0.05 -0.04 1.89 2.00 2cyeA1 ILE 43 HG12 0.44 -0.03 -0.06 -0.04 1.49 1.80 2cyeA1 ILE 43 HG13 0.37 0.10 0.15 -0.04 1.21 1.79 2cyeA1 ILE 43 HG23 -0.02 0.02 -0.27 -0.04 0.93 0.62 2cyeA1 ILE 43 HD13 0.32 -0.02 0.03 -0.04 0.88 1.17 2cyeA1 ASP 46 HA -0.12 -0.06 0.20 -0.75 4.63 3.89 2cyeA1 ASP 46 HB2 -0.08 0.06 0.03 -0.04 2.71 2.68 2cyeA1 ASP 46 HB3 -0.27 -0.10 0.10 -0.04 2.70 2.39 2cyeA1 TRP 47 H 0.14 0.26 0.10 -0.55 7.97 7.92 2cyeA1 TRP 47 HA 0.10 0.06 0.44 -0.75 4.62 4.46 2cyeA1 TRP 47 HB2 0.12 0.05 0.06 -0.04 3.23 3.42 2cyeA1 TRP 47 HB3 0.11 0.12 0.02 -0.04 3.23 3.44 2cyeA1 TRP 47 HD1 0.06 0.10 0.04 -0.04 7.22 7.38 2cyeA1 TRP 47 HE1 0.04 0.01 0.00 -0.04 10.20 10.21 2cyeA1 TRP 47 HE3 0.07 -0.00 -0.32 -0.04 7.59 7.29 2cyeA1 TRP 47 HZ2 0.03 -0.00 -0.02 -0.04 7.44 7.40 2cyeA1 TRP 47 HZ3 0.04 0.01 -0.06 -0.04 7.13 7.07 2cyeA1 TRP 47 HH2 0.03 -0.01 -0.03 -0.04 7.19 7.14 2cyeA1 LEU 48 H -0.75 0.10 -0.23 -0.55 8.37 6.95 2cyeA1 LEU 48 HA -0.35 0.14 0.45 -0.75 4.35 3.84 2cyeA1 LEU 48 HB2 -0.57 -0.04 0.04 -0.04 1.64 1.04 2cyeA1 LEU 48 HB3 -0.34 0.04 -0.05 -0.04 1.64 1.26 2cyeA1 LEU 48 HG -1.74 -0.02 0.01 -0.04 1.64 -0.15 2cyeA1 LEU 48 HD13 -0.36 0.00 -0.00 -0.04 0.93 0.53 2cyeA1 LEU 48 HD23 -0.35 0.01 0.02 -0.04 0.89 0.54 2cyeA1 GLU 49 H -0.23 0.18 -0.41 -0.55 8.60 7.59 2cyeA1 GLU 49 HA -0.13 0.16 0.59 -0.75 4.29 4.15 2cyeA1 GLU 49 HB2 -0.59 -0.01 0.04 -0.04 2.09 1.49 2cyeA1 GLU 49 HB3 -0.27 0.02 0.12 -0.04 1.99 1.81 2cyeA1 GLU 49 HG2 -0.27 -0.06 -0.00 -0.04 2.34 1.97 2cyeA1 GLU 49 HG3 -0.24 0.03 0.01 -0.04 2.34 2.09 2cyeA1 GLU 50 H 0.06 0.33 -0.89 -0.55 8.60 7.55 2cyeA1 GLU 50 HA 0.31 0.11 0.30 -0.75 4.29 4.25 2cyeA1 GLU 50 HB2 0.09 0.25 0.01 -0.04 2.09 2.41 2cyeA1 GLU 50 HB3 0.29 -0.04 0.16 -0.04 1.99 2.37 2cyeA1 GLU 50 HG2 0.20 -0.01 -0.01 -0.04 2.34 2.48 2cyeA1 GLU 50 HG3 0.10 0.03 -0.23 -0.04 2.34 2.20 2cyeA1 GLY 51 H -0.02 0.44 -0.15 -0.55 8.43 8.15 2cyeA1 GLY 51 HA2 -0.01 0.06 0.16 -0.51 4.01 3.71 2cyeA1 GLY 51 HA3 0.01 0.03 0.30 -0.51 4.01 3.84 2cyeA1 HIS 52 H -0.38 0.46 -0.58 -0.55 8.41 7.38 2cyeA1 HIS 52 HA -0.35 0.01 0.29 -0.75 4.63 3.82 2cyeA1 HIS 52 HB2 -1.60 0.25 0.33 -0.04 3.26 2.20 2cyeA1 HIS 52 HB3 -1.17 0.05 0.30 -0.04 3.20 2.34 2cyeA1 HIS 52 HD2 -0.12 0.14 -0.31 -0.04 6.97 6.63 2cyeA1 HIS 52 HE1 -0.12 -0.06 -0.01 -0.04 7.75 7.52 2cyeA1 PHE 53 H 0.01 0.50 -0.27 -0.55 8.34 8.03 2cyeA1 PHE 53 HA 0.00 0.25 0.78 -0.75 4.62 4.90 2cyeA1 PHE 53 HB2 -0.07 0.20 0.05 -0.04 3.15 3.29 2cyeA1 PHE 53 HB3 0.14 -0.12 -0.12 -0.04 3.06 2.92 2cyeA1 PHE 53 HD2 -0.29 0.00 -0.27 -0.04 7.28 6.67 2cyeA1 PHE 53 HE2 0.04 -0.03 -0.10 -0.04 7.38 7.24 2cyeA1 PHE 53 HZ 0.10 -0.06 -0.08 -0.04 7.32 7.24 2cyeA1 VAL 54 H 0.20 0.51 0.35 -0.55 8.24 8.75 2cyeA1 VAL 54 HA 0.12 0.18 0.85 -0.75 4.13 4.52 2cyeA1 VAL 54 HB 0.06 0.01 0.02 -0.04 2.12 2.16 2cyeA1 VAL 54 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 2cyeA1 VAL 54 HG23 0.06 0.03 -0.08 -0.04 0.95 0.92 2cyeA1 VAL 55 H 0.10 0.16 0.11 -0.55 8.24 8.06 2cyeA1 VAL 55 HA 0.11 0.13 0.73 -0.75 4.13 4.35 2cyeA1 VAL 55 HB 0.06 -0.02 0.15 -0.04 2.12 2.27 2cyeA1 VAL 55 HG13 0.04 0.01 -0.13 -0.04 0.97 0.85 2cyeA1 VAL 55 HG23 0.09 0.01 -0.02 -0.04 0.95 1.00 2cyeA1 ALA 56 H 0.09 0.71 0.44 -0.55 8.40 9.09 2cyeA1 ALA 56 HA 0.05 0.12 0.73 -0.75 4.34 4.49 2cyeA1 ALA 56 HB3 0.07 -0.01 -0.00 -0.04 1.41 1.42 2cyeA1 ARG 57 H 0.05 0.32 0.18 -0.55 8.46 8.46 2cyeA1 ARG 57 HA 0.03 0.18 0.41 -0.75 4.34 4.19 2cyeA1 ARG 57 HB2 0.03 0.12 -0.12 -0.04 1.90 1.89 2cyeA1 ARG 57 HB3 0.03 -0.08 -0.00 -0.04 1.80 1.71 2cyeA1 ARG 57 HG2 0.02 0.14 -0.01 -0.04 1.67 1.77 2cyeA1 ARG 57 HG3 0.02 0.00 0.11 -0.04 1.67 1.75 2cyeA1 ARG 57 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2cyeA1 ARG 57 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.10 2cyeA1 GLU 59 HA -0.02 -0.10 0.32 -0.75 4.29 3.73 2cyeA1 GLU 59 HB2 -0.01 -0.01 0.22 -0.04 2.09 2.25 2cyeA1 GLU 59 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 2cyeA1 GLU 59 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 2cyeA1 GLU 59 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 2cyeA1 VAL 60 H -0.07 0.11 0.16 -0.55 8.24 7.89 2cyeA1 VAL 60 HA -0.19 0.44 1.37 -0.75 4.13 5.00 2cyeA1 VAL 60 HB -0.27 -0.08 0.07 -0.04 2.12 1.80 2cyeA1 VAL 60 HG13 -0.91 -0.02 -0.31 -0.04 0.97 -0.30 2cyeA1 VAL 60 HG23 -0.14 0.01 -0.21 -0.04 0.95 0.57 2cyeA1 ASP 61 H -0.22 0.73 0.36 -0.55 8.40 8.73 2cyeA1 ASP 61 HA -0.11 0.11 0.84 -0.75 4.63 4.72 2cyeA1 ASP 61 HB2 -0.09 -0.03 0.21 -0.04 2.71 2.76 2cyeA1 ASP 61 HB3 -0.06 0.02 -0.04 -0.04 2.70 2.58 2cyeA1 TYR 62 H 0.04 0.20 0.10 -0.55 8.29 8.07 2cyeA1 TYR 62 HA -0.25 0.14 0.81 -0.75 4.56 4.50 2cyeA1 TYR 62 HB2 -0.20 -0.02 0.17 -0.04 3.06 2.98 2cyeA1 TYR 62 HB3 -0.34 0.03 0.00 -0.04 2.98 2.64 2cyeA1 TYR 62 HD2 -0.87 0.03 -0.00 -0.04 7.15 6.26 2cyeA1 TYR 62 HE2 -0.42 0.04 0.01 -0.04 6.85 6.43 2cyeA1 LEU 63 H -0.02 0.56 0.21 -0.55 8.37 8.57 2cyeA1 LEU 63 HA 0.00 0.08 0.63 -0.75 4.35 4.31 2cyeA1 LEU 63 HB2 0.02 0.08 -0.21 -0.04 1.64 1.49 2cyeA1 LEU 63 HB3 0.01 -0.03 -0.06 -0.04 1.64 1.52 2cyeA1 LEU 63 HG -0.04 0.06 -0.25 -0.04 1.64 1.37 2cyeA1 LEU 63 HD13 0.00 -0.03 -0.25 -0.04 0.93 0.62 2cyeA1 LEU 63 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 2cyeA1 ARG 64 H 0.07 0.49 0.27 -0.55 8.46 8.73 2cyeA1 ARG 64 HA 0.03 0.14 0.74 -0.75 4.34 4.49 2cyeA1 ARG 64 HB2 0.07 -0.04 0.05 -0.04 1.90 1.94 2cyeA1 ARG 64 HB3 0.05 0.02 0.04 -0.04 1.80 1.87 2cyeA1 ARG 64 HG2 0.02 -0.00 -0.00 -0.04 1.67 1.65 2cyeA1 ARG 64 HG3 0.03 -0.08 -0.54 -0.04 1.67 1.04 2cyeA1 ARG 64 HD2 0.03 -0.08 -0.02 -0.04 3.22 3.10 2cyeA1 ARG 64 HD3 0.04 0.26 -0.10 -0.04 3.22 3.38 2cyeA1 PRO 65 HA 0.13 0.04 0.46 -0.51 4.44 4.56 2cyeA1 PRO 65 HB2 0.04 0.01 -0.09 -0.04 2.28 2.21 2cyeA1 PRO 65 HB3 -0.09 -0.01 0.02 -0.04 2.02 1.90 2cyeA1 PRO 65 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 2cyeA1 PRO 65 HG3 -0.10 0.04 -0.00 -0.04 2.03 1.93 2cyeA1 PRO 65 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 2cyeA1 PRO 65 HD3 0.00 0.18 0.18 -0.04 3.65 3.98 2cyeA1 ILE 66 H 0.24 0.11 0.20 -0.55 8.25 8.24 2cyeA1 ILE 66 HA 0.08 0.20 0.87 -0.75 4.18 4.57 2cyeA1 ILE 66 HB -0.02 -0.13 0.10 -0.04 1.89 1.79 2cyeA1 ILE 66 HG12 0.28 0.03 -0.04 -0.04 1.49 1.72 2cyeA1 ILE 66 HG13 -0.12 -0.00 -0.09 -0.04 1.21 0.95 2cyeA1 ILE 66 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 2cyeA1 ILE 66 HD13 0.13 0.04 -0.26 -0.04 0.88 0.74 2cyeA1 LEU 67 H 0.04 0.17 0.12 -0.55 8.37 8.15 2cyeA1 LEU 67 HA 0.05 0.26 0.91 -0.75 4.35 4.82 2cyeA1 LEU 67 HB2 0.03 0.00 -0.02 -0.04 1.64 1.61 2cyeA1 LEU 67 HB3 0.04 0.05 0.12 -0.04 1.64 1.81 2cyeA1 LEU 67 HG 0.05 0.02 -0.12 -0.04 1.64 1.55 2cyeA1 LEU 67 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 2cyeA1 LEU 67 HD23 0.09 0.02 -0.27 -0.04 0.89 0.68 2cyeA1 LEU 68 H 0.03 0.24 0.13 -0.55 8.37 8.22 2cyeA1 LEU 68 HA 0.02 0.01 0.35 -0.75 4.35 3.97 2cyeA1 LEU 68 HB2 0.05 0.03 0.05 -0.04 1.64 1.73 2cyeA1 LEU 68 HB3 0.04 0.03 0.08 -0.04 1.64 1.75 2cyeA1 LEU 68 HG 0.04 0.03 -0.11 -0.04 1.64 1.55 2cyeA1 LEU 68 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.76 2cyeA1 LEU 68 HD23 0.11 -0.00 -0.03 -0.04 0.89 0.92 2cyeA1 GLY 69 H -0.01 0.14 0.19 -0.55 8.43 8.20 2cyeA1 GLY 69 HA2 -0.02 -0.00 0.36 -0.51 4.01 3.84 2cyeA1 GLY 69 HA3 -0.00 0.14 0.59 -0.51 4.01 4.23 2cyeA1 ASP 70 H -0.02 0.37 -0.28 -0.55 8.40 7.93 2cyeA1 ASP 70 HA -0.02 0.06 0.44 -0.75 4.63 4.36 2cyeA1 ASP 70 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 2cyeA1 ASP 70 HB3 -0.02 -0.03 -0.07 -0.04 2.70 2.54 2cyeA1 GLU 71 H -0.04 0.11 0.23 -0.55 8.60 8.35 2cyeA1 GLU 71 HA -0.18 0.16 0.77 -0.75 4.29 4.28 2cyeA1 GLU 71 HB2 -0.05 0.06 0.15 -0.04 2.09 2.22 2cyeA1 GLU 71 HB3 -0.01 -0.13 0.26 -0.04 1.99 2.06 2cyeA1 GLU 71 HG2 -0.31 0.00 -0.20 -0.04 2.34 1.78 2cyeA1 GLU 71 HG3 -0.27 0.05 0.04 -0.04 2.34 2.12 2cyeA1 VAL 72 H -0.33 0.31 0.27 -0.55 8.24 7.93 2cyeA1 VAL 72 HA -0.14 0.36 1.17 -0.75 4.13 4.76 2cyeA1 VAL 72 HB -0.35 0.12 0.16 -0.04 2.12 2.02 2cyeA1 VAL 72 HG13 -0.22 0.02 -0.11 -0.04 0.97 0.62 2cyeA1 VAL 72 HG23 -0.14 0.01 -0.19 -0.04 0.95 0.58 2cyeA1 PHE 73 H 0.02 0.44 0.38 -0.55 8.34 8.63 2cyeA1 PHE 73 HA -0.09 0.29 1.04 -0.75 4.62 5.11 2cyeA1 PHE 73 HB2 -0.07 -0.06 0.05 -0.04 3.15 3.02 2cyeA1 PHE 73 HB3 -0.07 0.06 -0.02 -0.04 3.06 2.99 2cyeA1 PHE 73 HD2 -0.05 0.01 -0.18 -0.04 7.28 7.02 2cyeA1 PHE 73 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.18 2cyeA1 PHE 73 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17 2cyeA1 VAL 74 H 0.08 0.57 0.37 -0.55 8.24 8.71 2cyeA1 VAL 74 HA -0.03 0.38 1.26 -0.75 4.13 4.98 2cyeA1 VAL 74 HB 0.00 -0.08 0.11 -0.04 2.12 2.11 2cyeA1 VAL 74 HG13 0.04 0.03 -0.22 -0.04 0.97 0.78 2cyeA1 VAL 74 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 2cyeA1 GLY 75 H -0.24 0.60 0.39 -0.55 8.43 8.63 2cyeA1 GLY 75 HA2 -0.06 0.32 1.17 -0.51 4.01 4.94 2cyeA1 GLY 75 HA3 -0.49 0.02 0.38 -0.51 4.01 3.41 2cyeA1 VAL 76 H 0.19 0.57 0.33 -0.55 8.24 8.78 2cyeA1 VAL 76 HA 0.08 0.36 0.94 -0.75 4.13 4.75 2cyeA1 VAL 76 HB -0.04 -0.10 -0.33 -0.04 2.12 1.61 2cyeA1 VAL 76 HG13 -0.01 0.00 -0.28 -0.04 0.97 0.64 2cyeA1 VAL 76 HG23 -0.59 0.01 -0.12 -0.04 0.95 0.21 2cyeA1 ARG 77 H -0.12 0.79 0.35 -0.55 8.46 8.92 2cyeA1 ARG 77 HA -0.02 0.03 0.66 -0.75 4.34 4.26 2cyeA1 ARG 77 HB2 -0.13 0.03 0.15 -0.04 1.90 1.90 2cyeA1 ARG 77 HB3 -0.18 -0.00 0.02 -0.04 1.80 1.59 2cyeA1 ARG 77 HG2 -0.23 0.03 -0.00 -0.04 1.67 1.43 2cyeA1 ARG 77 HG3 -0.21 -0.01 -0.20 -0.04 1.67 1.20 2cyeA1 ARG 77 HD2 -0.42 0.03 0.02 -0.04 3.22 2.80 2cyeA1 ARG 77 HD3 -1.31 0.12 -0.04 -0.04 3.22 1.94 2cyeA1 THR 78 H -0.03 0.14 0.16 -0.55 8.28 8.00 2cyeA1 THR 78 HA -0.16 0.20 0.74 -0.75 4.39 4.41 2cyeA1 THR 78 HB 0.05 0.01 0.13 -0.04 4.32 4.47 2cyeA1 THR 78 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.06 2cyeA1 VAL 79 H -0.07 0.82 0.51 -0.55 8.24 8.95 2cyeA1 VAL 79 HA -0.05 0.22 0.99 -0.75 4.13 4.53 2cyeA1 VAL 79 HB -0.04 -0.08 0.11 -0.04 2.12 2.06 2cyeA1 VAL 79 HG13 -0.09 0.03 -0.13 -0.04 0.97 0.74 2cyeA1 VAL 79 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.64 2cyeA1 GLY 80 H -0.02 0.31 0.18 -0.55 8.43 8.36 2cyeA1 GLY 80 HA2 -0.00 0.14 0.58 -0.51 4.01 4.22 2cyeA1 GLY 80 HA3 0.00 -0.01 0.29 -0.51 4.01 3.78 2cyeA1 LEU 81 H 0.01 0.27 0.09 -0.55 8.37 8.19 2cyeA1 LEU 81 HA 0.04 0.15 1.00 -0.75 4.35 4.78 2cyeA1 LEU 81 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.55 2cyeA1 LEU 81 HB3 0.01 0.02 0.14 -0.04 1.64 1.78 2cyeA1 LEU 81 HG 0.04 0.00 0.04 -0.04 1.64 1.69 2cyeA1 LEU 81 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2cyeA1 LEU 81 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 2cyeA1 GLY 82 H 0.05 0.58 0.08 -0.55 8.43 8.60 2cyeA1 GLY 82 HA2 0.02 0.18 0.74 -0.51 4.01 4.44 2cyeA1 GLY 82 HA3 0.04 -0.15 0.35 -0.51 4.01 3.74 2cyeA1 ARG 83 H 0.04 0.00 0.17 -0.55 8.46 8.12 2cyeA1 ARG 83 HA 0.01 0.23 0.78 -0.75 4.34 4.62 2cyeA1 ARG 83 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 2cyeA1 ARG 83 HB3 0.04 -0.14 0.22 -0.04 1.80 1.88 2cyeA1 ARG 83 HG2 0.03 0.01 -0.16 -0.04 1.67 1.51 2cyeA1 ARG 83 HG3 0.01 0.04 0.04 -0.04 1.67 1.73 2cyeA1 ARG 83 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 2cyeA1 ARG 83 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.19 2cyeA1 SER 84 H 0.07 0.04 0.16 -0.55 8.46 8.18 2cyeA1 SER 84 HA 0.11 0.24 0.88 -0.75 4.49 4.96 2cyeA1 SER 84 HB2 0.17 0.16 0.16 -0.04 3.95 4.40 2cyeA1 SER 84 HB3 0.10 -0.06 -0.26 -0.04 3.93 3.66 2cyeA1 SER 85 H 0.09 -0.18 0.00 -0.55 8.46 7.83 2cyeA1 SER 85 HA 0.20 0.46 1.20 -0.75 4.49 5.60 2cyeA1 SER 85 HB2 0.10 0.10 0.05 -0.04 3.95 4.15 2cyeA1 SER 85 HB3 0.10 -0.03 -0.01 -0.04 3.93 3.94 2cyeA1 LEU 86 H 0.13 0.61 0.37 -0.55 8.37 8.94 2cyeA1 LEU 86 HA 0.06 0.16 0.87 -0.75 4.35 4.68 2cyeA1 LEU 86 HB2 0.15 0.01 -0.15 -0.04 1.64 1.61 2cyeA1 LEU 86 HB3 0.01 -0.05 0.12 -0.04 1.64 1.68 2cyeA1 LEU 86 HG -0.05 0.02 -0.07 -0.04 1.64 1.50 2cyeA1 LEU 86 HD13 0.06 0.05 0.09 -0.04 0.93 1.09 2cyeA1 LEU 86 HD23 -0.11 -0.00 -0.08 -0.04 0.89 0.65 2cyeA1 ARG 87 H 0.01 0.65 0.25 -0.55 8.46 8.81 2cyeA1 ARG 87 HA 0.01 0.42 0.99 -0.75 4.34 5.01 2cyeA1 ARG 87 HB2 0.02 -0.07 -0.07 -0.04 1.90 1.73 2cyeA1 ARG 87 HB3 -0.00 -0.07 0.08 -0.04 1.80 1.76 2cyeA1 ARG 87 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 2cyeA1 ARG 87 HG3 0.01 0.09 -0.04 -0.04 1.67 1.70 2cyeA1 ARG 87 HD2 0.01 -0.06 -0.09 -0.04 3.22 3.04 2cyeA1 ARG 87 HD3 0.00 0.03 -0.10 -0.04 3.22 3.11 2cyeA1 GLU 89 HA 0.06 0.04 0.48 -0.75 4.29 4.12 2cyeA1 GLU 89 HB2 -0.02 -0.06 0.02 -0.04 2.09 1.99 2cyeA1 GLU 89 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2cyeA1 GLU 89 HG2 0.20 0.01 -0.24 -0.04 2.34 2.27 2cyeA1 GLU 89 HG3 0.08 -0.03 -0.04 -0.04 2.34 2.30 2cyeA1 HIS 90 H 0.25 0.59 0.42 -0.55 8.41 9.13 2cyeA1 HIS 90 HA 0.05 0.33 1.15 -0.75 4.63 5.41 2cyeA1 HIS 90 HB2 -0.01 -0.14 0.09 -0.04 3.26 3.16 2cyeA1 HIS 90 HB3 -0.02 0.01 0.01 -0.04 3.20 3.16 2cyeA1 HIS 90 HD2 -0.07 -0.07 -0.14 -0.04 6.97 6.66 2cyeA1 HIS 90 HE1 -0.06 -0.09 -0.05 -0.04 7.75 7.51 2cyeA1 LEU 91 H -0.15 0.63 0.29 -0.55 8.37 8.59 2cyeA1 LEU 91 HA -0.01 0.25 1.22 -0.75 4.35 5.05 2cyeA1 LEU 91 HB2 -0.08 0.02 -0.07 -0.04 1.64 1.47 2cyeA1 LEU 91 HB3 -0.73 -0.04 0.12 -0.04 1.64 0.96 2cyeA1 LEU 91 HG -0.12 -0.05 -0.32 -0.04 1.64 1.12 2cyeA1 LEU 91 HD13 0.01 0.03 0.05 -0.04 0.93 0.98 2cyeA1 LEU 91 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 2cyeA1 VAL 92 H 0.03 0.66 0.38 -0.55 8.24 8.76 2cyeA1 VAL 92 HA 0.02 0.29 1.14 -0.75 4.13 4.83 2cyeA1 VAL 92 HB 0.18 -0.12 0.18 -0.04 2.12 2.32 2cyeA1 VAL 92 HG13 0.11 -0.00 -0.10 -0.04 0.97 0.94 2cyeA1 VAL 92 HG23 0.14 0.02 -0.09 -0.04 0.95 0.97 2cyeA1 THR 93 H 0.03 0.70 0.43 -0.55 8.28 8.90 2cyeA1 THR 93 HA 0.05 0.18 1.15 -0.75 4.39 5.01 2cyeA1 THR 93 HB 0.05 -0.01 -0.29 -0.04 4.32 4.02 2cyeA1 THR 93 HG23 -0.02 0.01 -0.30 -0.04 1.22 0.87 2cyeA1 ALA 94 H 0.05 0.82 0.19 -0.55 8.40 8.92 2cyeA1 ALA 94 HA 0.00 0.22 0.87 -0.75 4.34 4.68 2cyeA1 ALA 94 HB3 0.04 -0.00 -0.02 -0.04 1.41 1.39 2cyeA1 ASN 95 H 0.01 0.77 0.31 -0.55 8.53 9.08 2cyeA1 ASN 95 HA 0.04 0.02 0.42 -0.75 4.76 4.48 2cyeA1 ASN 95 HB2 0.03 0.19 0.07 -0.04 2.88 3.13 2cyeA1 ASN 95 HB3 0.02 0.01 0.24 -0.04 2.79 3.03 2cyeA1 ASN 95 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 2cyeA1 ASN 95 HD22 0.02 0.08 -0.06 -0.04 7.74 7.74 2cyeA1 GLY 96 H 0.09 0.11 -0.28 -0.55 8.43 7.81 2cyeA1 GLY 96 HA2 0.05 0.01 0.24 -0.51 4.01 3.80 2cyeA1 GLY 96 HA3 0.04 0.11 0.42 -0.51 4.01 4.07 2cyeA1 GLU 97 H 0.04 0.45 -0.64 -0.55 8.60 7.91 2cyeA1 GLU 97 HA 0.03 0.12 0.74 -0.75 4.29 4.43 2cyeA1 GLU 97 HB2 0.03 0.11 0.07 -0.04 2.09 2.25 2cyeA1 GLU 97 HB3 0.04 0.04 -0.11 -0.04 1.99 1.91 2cyeA1 GLU 97 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 2cyeA1 GLU 97 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 2cyeA1 SER 98 H 0.03 0.13 0.14 -0.55 8.46 8.21 2cyeA1 SER 98 HA 0.03 0.10 0.52 -0.75 4.49 4.38 2cyeA1 SER 98 HB2 0.02 -0.02 0.10 -0.04 3.95 4.02 2cyeA1 SER 98 HB3 0.02 0.01 -0.01 -0.04 3.93 3.91 2cyeA1 ALA 99 H 0.07 0.79 0.55 -0.55 8.40 9.26 2cyeA1 ALA 99 HA 0.09 0.14 1.00 -0.75 4.34 4.81 2cyeA1 ALA 99 HB3 0.18 0.03 -0.08 -0.04 1.41 1.50 2cyeA1 ALA 100 H 0.07 0.39 0.38 -0.55 8.40 8.70 2cyeA1 ALA 100 HA -0.08 0.20 0.78 -0.75 4.34 4.48 2cyeA1 ALA 100 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.30 2cyeA1 LYS 101 H -0.13 0.52 0.38 -0.55 8.42 8.63 2cyeA1 LYS 101 HA 0.01 0.33 1.14 -0.75 4.32 5.04 2cyeA1 LYS 101 HB2 -0.01 -0.07 0.00 -0.04 1.87 1.76 2cyeA1 LYS 101 HB3 -0.03 -0.07 0.14 -0.04 1.79 1.79 2cyeA1 LYS 101 HG2 0.06 0.16 0.09 -0.04 1.46 1.73 2cyeA1 LYS 101 HG3 0.05 -0.03 -0.01 -0.04 1.46 1.43 2cyeA1 LYS 101 HD2 0.02 0.01 -0.19 -0.04 1.69 1.49 2cyeA1 LYS 101 HD3 0.04 0.02 -0.08 -0.04 1.68 1.63 2cyeA1 LYS 101 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 2cyeA1 LYS 101 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.86 2cyeA1 GLY 102 H 0.05 0.69 0.39 -0.55 8.43 9.01 2cyeA1 GLY 102 HA2 -0.07 0.42 1.24 -0.51 4.01 5.09 2cyeA1 GLY 102 HA3 -0.09 -0.04 0.31 -0.51 4.01 3.68 2cyeA1 LEU 103 H -0.00 0.81 0.38 -0.55 8.37 9.01 2cyeA1 LEU 103 HA 0.10 0.13 1.02 -0.75 4.35 4.85 2cyeA1 LEU 103 HB2 0.01 0.01 0.19 -0.04 1.64 1.82 2cyeA1 LEU 103 HB3 0.03 -0.03 0.01 -0.04 1.64 1.61 2cyeA1 LEU 103 HG 0.03 -0.04 -0.19 -0.04 1.64 1.39 2cyeA1 LEU 103 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 2cyeA1 LEU 103 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 2cyeA1 GLY 104 H 0.14 0.22 0.24 -0.55 8.43 8.49 2cyeA1 GLY 104 HA2 0.05 0.40 1.32 -0.51 4.01 5.27 2cyeA1 GLY 104 HA3 0.13 -0.02 0.32 -0.51 4.01 3.93 2cyeA1 VAL 105 H 0.05 0.62 0.27 -0.55 8.24 8.63 2cyeA1 VAL 105 HA 0.05 0.28 1.07 -0.75 4.13 4.78 2cyeA1 VAL 105 HB 0.05 -0.12 0.15 -0.04 2.12 2.16 2cyeA1 VAL 105 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 2cyeA1 VAL 105 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 2cyeA1 LEU 106 H 0.08 0.78 0.38 -0.55 8.37 9.06 2cyeA1 LEU 106 HA 0.16 0.20 0.95 -0.75 4.35 4.91 2cyeA1 LEU 106 HB2 0.02 0.00 0.11 -0.04 1.64 1.73 2cyeA1 LEU 106 HB3 0.14 0.02 -0.06 -0.04 1.64 1.70 2cyeA1 LEU 106 HG 0.15 0.02 -0.12 -0.04 1.64 1.65 2cyeA1 LEU 106 HD13 0.24 0.01 -0.23 -0.04 0.93 0.91 2cyeA1 LEU 106 HD23 0.07 0.01 -0.37 -0.04 0.89 0.56 2cyeA1 VAL 107 H 0.26 0.66 0.37 -0.55 8.24 8.98 2cyeA1 VAL 107 HA 0.28 0.25 1.15 -0.75 4.13 5.05 2cyeA1 VAL 107 HB 0.12 -0.00 0.06 -0.04 2.12 2.26 2cyeA1 VAL 107 HG13 0.11 0.01 -0.17 -0.04 0.97 0.88 2cyeA1 VAL 107 HG23 0.11 -0.03 -0.24 -0.04 0.95 0.75 2cyeA1 TRP 108 H 0.38 0.71 0.35 -0.55 7.97 8.87 2cyeA1 TRP 108 HA -0.35 0.17 0.62 -0.75 4.62 4.30 2cyeA1 TRP 108 HB2 -0.29 -0.06 0.08 -0.04 3.23 2.92 2cyeA1 TRP 108 HB3 -0.06 0.11 0.25 -0.04 3.23 3.48 2cyeA1 TRP 108 HD1 -0.09 -0.04 -0.36 -0.04 7.22 6.70 2cyeA1 TRP 108 HE1 -0.13 -0.10 -0.16 -0.04 10.20 9.78 2cyeA1 TRP 108 HE3 -1.61 -0.03 -0.06 -0.04 7.59 5.85 2cyeA1 TRP 108 HZ2 -0.21 -0.09 0.00 -0.04 7.44 7.10 2cyeA1 TRP 108 HZ3 -0.29 0.12 0.08 -0.04 7.13 7.00 2cyeA1 TRP 108 HH2 -0.12 -0.07 -0.01 -0.04 7.19 6.96 2cyeA1 LEU 109 H -0.72 0.70 0.36 -0.55 8.37 8.16 2cyeA1 LEU 109 HA -0.15 0.32 0.89 -0.75 4.35 4.65 2cyeA1 LEU 109 HB2 -0.26 0.04 0.00 -0.04 1.64 1.38 2cyeA1 LEU 109 HB3 -0.15 -0.22 -0.22 -0.04 1.64 1.00 2cyeA1 LEU 109 HG -0.08 0.14 -0.20 -0.04 1.64 1.45 2cyeA1 LEU 109 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 2cyeA1 LEU 109 HD23 -0.01 0.00 -0.55 -0.04 0.89 0.29 2cyeA1 GLU 110 H -0.12 0.78 0.19 -0.55 8.60 8.91 2cyeA1 GLU 110 HA -0.23 0.10 0.78 -0.75 4.29 4.19 2cyeA1 GLU 110 HB2 0.02 0.07 0.03 -0.04 2.09 2.17 2cyeA1 GLU 110 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 2cyeA1 GLU 110 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.29 2cyeA1 GLU 110 HG3 0.07 0.08 -0.34 -0.04 2.34 2.11 2cyeA1 GLY 111 H -0.11 0.20 0.11 -0.55 8.43 8.08 2cyeA1 GLY 111 HA2 -0.05 0.03 0.33 -0.51 4.01 3.80 2cyeA1 GLY 111 HA3 -0.04 0.11 0.46 -0.51 4.01 4.03 2cyeA1 GLY 112 H -0.10 0.03 -0.41 -0.55 8.43 7.40 2cyeA1 GLY 112 HA2 -0.07 0.02 0.17 -0.51 4.01 3.62 2cyeA1 GLY 112 HA3 -0.04 0.09 0.40 -0.51 4.01 3.96 2cyeA1 ARG 113 H -0.05 0.29 -0.42 -0.55 8.46 7.72 2cyeA1 ARG 113 HA -0.01 0.19 0.87 -0.75 4.34 4.64 2cyeA1 ARG 113 HB2 -0.00 0.06 -0.00 -0.04 1.90 1.92 2cyeA1 ARG 113 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 2cyeA1 ARG 113 HG2 -0.02 0.10 -0.28 -0.04 1.67 1.43 2cyeA1 ARG 113 HG3 -0.00 -0.06 -0.04 -0.04 1.67 1.52 2cyeA1 ARG 113 HD2 -0.01 0.23 -0.23 -0.04 3.22 3.16 2cyeA1 ARG 113 HD3 -0.00 -0.07 -0.05 -0.04 3.22 3.05 2cyeA1 PRO 114 HA 0.07 0.38 0.55 -0.51 4.44 4.92 2cyeA1 PRO 114 HB2 0.05 -0.05 0.05 -0.04 2.28 2.29 2cyeA1 PRO 114 HB3 0.08 -0.01 0.06 -0.04 2.02 2.10 2cyeA1 PRO 114 HG2 0.04 -0.01 0.05 -0.04 2.03 2.07 2cyeA1 PRO 114 HG3 0.04 0.06 0.00 -0.04 2.03 2.10 2cyeA1 PRO 114 HD2 0.02 0.07 0.20 -0.04 3.68 3.92 2cyeA1 PRO 114 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 2cyeA1 ALA 115 H 0.21 0.63 0.34 -0.55 8.40 9.04 2cyeA1 ALA 115 HA 0.10 0.08 0.65 -0.75 4.34 4.41 2cyeA1 ALA 115 HB3 0.22 0.01 -0.10 -0.04 1.41 1.50 2cyeA1 PRO 116 HA 0.01 0.12 0.22 -0.51 4.44 4.28 2cyeA1 PRO 116 HB2 -0.04 -0.01 0.02 -0.04 2.28 2.21 2cyeA1 PRO 116 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 2cyeA1 PRO 116 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2cyeA1 PRO 116 HG3 0.02 -0.02 0.01 -0.04 2.03 2.00 2cyeA1 PRO 116 HD2 0.05 0.09 0.14 -0.04 3.68 3.92 2cyeA1 PRO 116 HD3 0.05 0.12 0.16 -0.04 3.65 3.95 2cyeA1 LEU 117 H -0.09 0.50 0.40 -0.55 8.37 8.63 2cyeA1 LEU 117 HA -1.03 0.07 0.45 -0.75 4.35 3.08 2cyeA1 LEU 117 HB2 -0.11 0.06 0.11 -0.04 1.64 1.67 2cyeA1 LEU 117 HB3 -0.25 -0.02 -0.07 -0.04 1.64 1.26 2cyeA1 LEU 117 HG -0.05 0.00 -0.01 -0.04 1.64 1.54 2cyeA1 LEU 117 HD13 0.19 0.02 -0.25 -0.04 0.93 0.86 2cyeA1 LEU 117 HD23 0.16 -0.02 -0.13 -0.04 0.89 0.86 2cyeA1 PRO 118 HA -0.24 0.09 0.49 -0.51 4.44 4.27 2cyeA1 PRO 118 HB2 -0.35 -0.16 0.10 -0.04 2.28 1.82 2cyeA1 PRO 118 HB3 -0.20 0.01 0.14 -0.04 2.02 1.93 2cyeA1 PRO 118 HG2 -0.55 0.06 0.08 -0.04 2.03 1.58 2cyeA1 PRO 118 HG3 -0.33 0.11 0.08 -0.04 2.03 1.85 2cyeA1 PRO 118 HD2 -1.78 0.05 0.21 -0.04 3.68 2.12 2cyeA1 PRO 118 HD3 -2.39 0.26 0.21 -0.04 3.65 1.69 2cyeA1 GLU 119 H -0.11 0.18 0.20 -0.55 8.60 8.31 2cyeA1 GLU 119 HA -0.08 0.13 0.43 -0.75 4.29 4.02 2cyeA1 GLU 119 HB2 -0.05 0.07 0.15 -0.04 2.09 2.21 2cyeA1 GLU 119 HB3 -0.05 -0.03 0.13 -0.04 1.99 2.00 2cyeA1 GLU 119 HG2 -0.03 0.02 -0.00 -0.04 2.34 2.29 2cyeA1 GLU 119 HG3 -0.03 -0.01 -0.22 -0.04 2.34 2.04 2cyeA1 ALA 120 H -0.09 0.07 -0.21 -0.55 8.40 7.62 2cyeA1 ALA 120 HA -0.03 0.07 0.38 -0.75 4.34 4.01 2cyeA1 ALA 120 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 2cyeA1 ILE 121 H -0.15 0.17 -0.29 -0.55 8.25 7.43 2cyeA1 ILE 121 HA 0.01 0.09 0.51 -0.75 4.18 4.04 2cyeA1 ILE 121 HB -0.27 0.13 0.09 -0.04 1.89 1.80 2cyeA1 ILE 121 HG12 -0.18 -0.10 0.01 -0.04 1.49 1.18 2cyeA1 ILE 121 HG13 -0.27 0.09 0.03 -0.04 1.21 1.02 2cyeA1 ILE 121 HG23 0.15 -0.00 -0.13 -0.04 0.93 0.91 2cyeA1 ILE 121 HD13 0.13 0.02 -0.00 -0.04 0.88 0.99 2cyeA1 ARG 122 H -0.08 0.40 -0.15 -0.55 8.46 8.07 2cyeA1 ARG 122 HA 0.01 0.04 0.35 -0.75 4.34 3.99 2cyeA1 ARG 122 HB2 -0.04 0.05 0.15 -0.04 1.90 2.02 2cyeA1 ARG 122 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 2cyeA1 ARG 122 HG2 -0.03 -0.01 -0.03 -0.04 1.67 1.56 2cyeA1 ARG 122 HG3 -0.10 0.20 -0.13 -0.04 1.67 1.60 2cyeA1 ARG 122 HD2 -0.05 -0.10 -0.03 -0.04 3.22 2.99 2cyeA1 ARG 122 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2cyeA1 GLU 123 H -0.02 0.57 -0.12 -0.55 8.60 8.48 2cyeA1 GLU 123 HA -0.00 0.03 0.48 -0.75 4.29 4.04 2cyeA1 GLU 123 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 2cyeA1 GLU 123 HB3 -0.02 0.04 0.12 -0.04 1.99 2.09 2cyeA1 GLU 123 HG2 -0.01 0.23 0.12 -0.04 2.34 2.64 2cyeA1 GLU 123 HG3 -0.00 -0.01 -0.19 -0.04 2.34 2.09 2cyeA1 ARG 124 H 0.00 0.37 -0.21 -0.55 8.46 8.08 2cyeA1 ARG 124 HA -0.00 0.02 0.46 -0.75 4.34 4.07 2cyeA1 ARG 124 HB2 0.03 0.05 0.20 -0.04 1.90 2.14 2cyeA1 ARG 124 HB3 0.01 0.09 0.09 -0.04 1.80 1.94 2cyeA1 ARG 124 HG2 0.01 -0.07 0.09 -0.04 1.67 1.65 2cyeA1 ARG 124 HG3 0.01 0.19 0.17 -0.04 1.67 2.00 2cyeA1 ARG 124 HD2 0.05 -0.09 0.09 -0.04 3.22 3.22 2cyeA1 ARG 124 HD3 0.03 0.21 0.14 -0.04 3.22 3.56 2cyeA1 ILE 125 H 0.04 0.43 -0.26 -0.55 8.25 7.91 2cyeA1 ILE 125 HA 0.05 0.06 0.51 -0.75 4.18 4.04 2cyeA1 ILE 125 HB 0.07 0.12 0.18 -0.04 1.89 2.22 2cyeA1 ILE 125 HG12 0.31 -0.02 -0.01 -0.04 1.49 1.72 2cyeA1 ILE 125 HG13 0.15 0.05 0.02 -0.04 1.21 1.39 2cyeA1 ILE 125 HG23 0.12 -0.01 -0.15 -0.04 0.93 0.84 2cyeA1 ILE 125 HD13 0.16 -0.03 -0.10 -0.04 0.88 0.88 2cyeA1 ARG 126 H 0.02 0.53 0.00 -0.55 8.46 8.46 2cyeA1 ARG 126 HA 0.01 0.08 0.49 -0.75 4.34 4.17 2cyeA1 ARG 126 HB2 0.00 0.02 0.19 -0.04 1.90 2.07 2cyeA1 ARG 126 HB3 0.00 0.02 0.08 -0.04 1.80 1.86 2cyeA1 ARG 126 HG2 0.01 -0.03 0.12 -0.04 1.67 1.73 2cyeA1 ARG 126 HG3 0.01 0.27 0.12 -0.04 1.67 2.03 2cyeA1 ARG 126 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2cyeA1 ARG 126 HD3 -0.00 -0.10 0.07 -0.04 3.22 3.14 2cyeA1 ALA 127 H -0.00 0.52 -0.24 -0.55 8.40 8.13 2cyeA1 ALA 127 HA -0.01 -0.00 0.46 -0.75 4.34 4.03 2cyeA1 ALA 127 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2cyeA1 LEU 128 H -0.03 0.46 -0.15 -0.55 8.37 8.10 2cyeA1 LEU 128 HA -0.06 0.00 0.42 -0.75 4.35 3.96 2cyeA1 LEU 128 HB2 -0.11 0.23 0.27 -0.04 1.64 1.98 2cyeA1 LEU 128 HB3 -0.12 -0.02 0.04 -0.04 1.64 1.49 2cyeA1 LEU 128 HG -0.18 -0.00 0.03 -0.04 1.64 1.45 2cyeA1 LEU 128 HD13 -0.81 -0.02 -0.04 -0.04 0.93 0.02 2cyeA1 LEU 128 HD23 -0.13 -0.02 0.02 -0.04 0.89 0.73 2cyeA1 GLU 129 H 0.01 0.56 -0.09 -0.55 8.60 8.54 2cyeA1 GLU 129 HA 0.01 0.05 0.54 -0.75 4.29 4.14 2cyeA1 GLU 129 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 2cyeA1 GLU 129 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2cyeA1 GLU 129 HG2 0.12 0.08 0.11 -0.04 2.34 2.61 2cyeA1 GLU 129 HG3 0.06 -0.01 0.05 -0.04 2.34 2.39 2cyeA1 GLY 130 H -0.01 0.30 -0.37 -0.55 8.43 7.81 2cyeA1 GLY 130 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 2cyeA1 GLY 130 HA3 -0.01 0.00 0.46 -0.51 4.01 3.95 2cyeA1 ARG 131 H -0.00 0.42 0.09 -0.55 8.46 8.42 2cyeA1 ARG 131 HA -0.01 0.12 0.64 -0.75 4.34 4.33 2cyeA1 ARG 131 HB2 -0.01 -0.04 -0.13 -0.04 1.90 1.68 2cyeA1 ARG 131 HB3 -0.01 0.00 -0.00 -0.04 1.80 1.75 2cyeA1 ARG 131 HG2 -0.02 0.11 -0.00 -0.04 1.67 1.72 2cyeA1 ARG 131 HG3 -0.02 0.18 -0.47 -0.04 1.67 1.32 2cyeA1 ARG 131 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.09 2cyeA1 ARG 131 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10 2cyeA1 PRO 132 HA -0.00 0.15 0.39 -0.51 4.44 4.46 2cyeA1 PRO 132 HB2 -0.00 0.01 0.06 -0.04 2.28 2.31 2cyeA1 PRO 132 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 2cyeA1 PRO 132 HG2 -0.01 0.03 0.06 -0.04 2.03 2.08 2cyeA1 PRO 132 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 2cyeA1 PRO 132 HD2 -0.01 0.14 0.18 -0.04 3.68 3.95 2cyeA1 PRO 132 HD3 -0.01 0.14 0.09 -0.04 3.65 3.84