============================================================================= 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 16.310 48.856 28.824 -99.200 -91.000 TYR 12 0.840 23.232 53.723 28.781 -99.200 -91.000 TRP 13 1.040 17.567 60.384 26.269 -99.200 -91.000 TRP6 13 1.020 18.060 62.223 24.911 -99.200 -91.000 TYR 25 0.840 22.008 41.373 13.709 -99.200 -91.000 TYR 28 0.840 24.981 37.086 15.528 -99.200 -91.000 TYR 37 0.840 32.906 43.253 25.135 -99.200 -91.000 HIS 39 0.900 31.475 38.118 25.708 -99.200 -91.000 TYR 41 0.840 23.937 37.765 29.721 -99.200 -91.000 HIS 42 0.900 25.872 29.918 30.156 -99.200 -91.000 TYR 44 0.840 25.997 33.275 37.264 -99.200 -91.000 PHE 47 1.000 19.736 39.734 34.628 -99.200 -91.000 PHE 49 1.000 18.055 39.021 29.085 -99.200 -91.000 TYR 55 0.840 18.774 35.732 25.781 -99.200 -91.000 TYR 56 0.840 25.125 35.964 20.090 -99.200 -91.000 TYR 58 0.840 29.274 46.248 20.496 -99.200 -91.000 TYR 64 0.840 24.454 59.344 26.952 -99.200 -91.000 TYR 67 0.840 33.824 48.395 22.990 -99.200 -91.000 PHE 79 1.000 23.556 41.645 19.759 -99.200 -91.000 HIS 91 0.900 30.061 43.307 34.752 -99.200 -91.000 PHE 99 1.000 26.878 41.445 33.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rmsA1 GLU 1 HA -0.78 -0.12 0.20 -0.75 4.29 2.84 1rmsA1 GLU 1 HB2 -2.78 -0.01 0.12 -0.04 2.09 -0.62 1rmsA1 GLU 1 HB3 -1.22 -0.04 0.08 -0.04 1.99 0.77 1rmsA1 GLU 1 HG2 -0.79 0.00 0.04 -0.04 2.34 1.55 1rmsA1 GLU 1 HG3 -0.47 0.00 0.03 -0.04 2.34 1.86 1rmsA1 SER 2 H -0.27 0.04 0.08 -0.55 8.46 7.76 1rmsA1 SER 2 HA -0.07 0.13 0.53 -0.75 4.49 4.32 1rmsA1 SER 2 HB2 -0.04 0.01 0.05 -0.04 3.95 3.93 1rmsA1 SER 2 HB3 -0.10 0.03 0.05 -0.04 3.93 3.88 1rmsA1 CYS 3 H 0.05 0.15 0.03 -0.55 8.50 8.19 1rmsA1 CYS 3 HA 0.27 0.12 0.36 -0.75 4.58 4.57 1rmsA1 CYS 3 HB2 0.06 -0.00 0.05 -0.04 2.97 3.04 1rmsA1 CYS 3 HB3 0.10 0.04 -0.20 -0.04 2.97 2.88 1rmsA1 GLU 4 H 0.17 0.25 0.36 -0.55 8.60 8.84 1rmsA1 GLU 4 HA -0.10 0.01 0.38 -0.75 4.29 3.83 1rmsA1 GLU 4 HB2 0.07 -0.16 -0.02 -0.04 2.09 1.94 1rmsA1 GLU 4 HB3 0.17 -0.02 -0.05 -0.04 1.99 2.06 1rmsA1 GLU 4 HG2 -0.45 0.01 -0.13 -0.04 2.34 1.74 1rmsA1 GLU 4 HG3 -0.17 0.02 0.06 -0.04 2.34 2.21 1rmsA1 TYR 5 H 0.26 0.30 0.07 -0.55 8.29 8.36 1rmsA1 TYR 5 HA 0.06 0.46 1.00 -0.75 4.56 5.33 1rmsA1 TYR 5 HB2 0.16 -0.12 -0.07 -0.04 3.06 2.98 1rmsA1 TYR 5 HB3 0.10 0.01 -0.20 -0.04 2.98 2.85 1rmsA1 TYR 5 HD2 0.03 0.08 -0.15 -0.04 7.15 7.06 1rmsA1 TYR 5 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 1rmsA1 THR 6 H 0.18 0.66 0.14 -0.55 8.28 8.72 1rmsA1 THR 6 HA 0.09 0.23 0.92 -0.75 4.39 4.88 1rmsA1 THR 6 HB 0.06 -0.05 -0.01 -0.04 4.32 4.28 1rmsA1 THR 6 HG23 0.02 0.00 -0.47 -0.04 1.22 0.74 1rmsA1 CYS 7 H 0.06 0.80 0.10 -0.55 8.50 8.91 1rmsA1 CYS 7 HA 0.09 0.08 0.68 -0.75 4.58 4.68 1rmsA1 CYS 7 HB2 0.24 0.02 0.09 -0.04 2.97 3.29 1rmsA1 CYS 7 HB3 0.15 -0.06 -0.01 -0.04 2.97 3.01 1rmsA1 GLY 8 H 0.05 0.25 0.03 -0.55 8.43 8.22 1rmsA1 GLY 8 HA2 0.03 0.09 0.29 -0.51 4.01 3.92 1rmsA1 GLY 8 HA3 0.03 -0.03 0.43 -0.51 4.01 3.93 1rmsA1 SER 9 H -0.00 0.11 0.30 -0.55 8.46 8.32 1rmsA1 SER 9 HA -0.00 0.25 0.83 -0.75 4.49 4.82 1rmsA1 SER 9 HB2 -0.01 0.03 0.11 -0.04 3.95 4.03 1rmsA1 SER 9 HB3 0.00 -0.00 -0.07 -0.04 3.93 3.82 1rmsA1 THR 10 H -0.04 0.50 0.11 -0.55 8.28 8.30 1rmsA1 THR 10 HA -0.14 0.09 0.59 -0.75 4.39 4.19 1rmsA1 THR 10 HB -0.29 -0.08 0.06 -0.04 4.32 3.97 1rmsA1 THR 10 HG23 -0.51 0.01 -0.07 -0.04 1.22 0.62 1rmsA1 CYS 11 H -0.13 0.21 0.21 -0.55 8.50 8.25 1rmsA1 CYS 11 HA -0.03 0.14 0.77 -0.75 4.58 4.70 1rmsA1 CYS 11 HB2 0.00 0.06 0.04 -0.04 2.97 3.03 1rmsA1 CYS 11 HB3 -0.06 -0.00 0.18 -0.04 2.97 3.05 1rmsA1 TYR 12 H 0.11 0.65 0.33 -0.55 8.29 8.83 1rmsA1 TYR 12 HA 0.08 0.13 0.88 -0.75 4.56 4.90 1rmsA1 TYR 12 HB2 0.18 0.02 0.06 -0.04 3.06 3.29 1rmsA1 TYR 12 HB3 0.15 -0.05 -0.03 -0.04 2.98 3.02 1rmsA1 TYR 12 HD2 0.17 0.00 -0.14 -0.04 7.15 7.14 1rmsA1 TYR 12 HE2 0.02 0.14 -0.27 -0.04 6.85 6.70 1rmsA1 TRP 13 H 0.19 0.13 0.19 -0.55 7.97 7.94 1rmsA1 TRP 13 HA 0.01 0.39 0.73 -0.75 4.62 5.00 1rmsA1 TRP 13 HB2 -0.07 -0.06 0.13 -0.04 3.23 3.19 1rmsA1 TRP 13 HB3 -0.03 -0.09 0.11 -0.04 3.23 3.18 1rmsA1 TRP 13 HD1 -0.05 -0.03 -0.48 -0.04 7.22 6.63 1rmsA1 TRP 13 HE1 -0.06 0.03 -0.10 -0.04 10.20 10.03 1rmsA1 TRP 13 HE3 -0.09 -0.11 0.01 -0.04 7.59 7.36 1rmsA1 TRP 13 HZ2 -0.06 0.02 0.01 -0.04 7.44 7.37 1rmsA1 TRP 13 HZ3 -0.07 -0.01 0.01 -0.04 7.13 7.02 1rmsA1 TRP 13 HH2 -0.06 0.00 0.01 -0.04 7.19 7.10 1rmsA1 SER 14 H 0.11 0.31 0.20 -0.55 8.46 8.53 1rmsA1 SER 14 HA 0.12 0.07 0.41 -0.75 4.49 4.33 1rmsA1 SER 14 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 1rmsA1 SER 14 HB3 0.03 0.05 0.03 -0.04 3.93 4.00 1rmsA1 SER 15 H 0.16 0.11 -0.17 -0.55 8.46 8.01 1rmsA1 SER 15 HA 0.07 0.12 0.47 -0.75 4.49 4.39 1rmsA1 SER 15 HB2 0.10 0.07 0.05 -0.04 3.95 4.14 1rmsA1 SER 15 HB3 0.09 0.04 0.08 -0.04 3.93 4.09 1rmsA1 ASP 16 H 0.20 0.21 -0.31 -0.55 8.40 7.95 1rmsA1 ASP 16 HA 0.11 0.14 0.46 -0.75 4.63 4.59 1rmsA1 ASP 16 HB2 0.25 0.08 0.16 -0.04 2.71 3.16 1rmsA1 ASP 16 HB3 0.28 0.04 0.04 -0.04 2.70 3.01 1rmsA1 VAL 17 H 0.13 0.35 -0.14 -0.55 8.24 8.03 1rmsA1 VAL 17 HA -0.04 0.01 0.46 -0.75 4.13 3.81 1rmsA1 VAL 17 HB 0.11 0.14 0.15 -0.04 2.12 2.48 1rmsA1 VAL 17 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.86 1rmsA1 VAL 17 HG23 0.19 0.03 -0.07 -0.04 0.95 1.05 1rmsA1 SER 18 H 0.05 0.58 -0.06 -0.55 8.46 8.49 1rmsA1 SER 18 HA -0.02 0.04 0.42 -0.75 4.49 4.17 1rmsA1 SER 18 HB2 0.02 0.04 0.03 -0.04 3.95 3.98 1rmsA1 SER 18 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1rmsA1 ALA 19 H 0.03 0.30 -0.52 -0.55 8.40 7.66 1rmsA1 ALA 19 HA 0.00 0.08 0.58 -0.75 4.34 4.25 1rmsA1 ALA 19 HB3 0.04 0.03 0.11 -0.04 1.41 1.56 1rmsA1 ALA 20 H 0.01 0.52 -0.01 -0.55 8.40 8.37 1rmsA1 ALA 20 HA 0.09 0.03 0.47 -0.75 4.34 4.17 1rmsA1 ALA 20 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1rmsA1 LYS 21 H -0.07 0.64 -0.11 -0.55 8.42 8.33 1rmsA1 LYS 21 HA -0.31 0.04 0.39 -0.75 4.32 3.69 1rmsA1 LYS 21 HB2 -0.10 -0.04 -0.01 -0.04 1.87 1.67 1rmsA1 LYS 21 HB3 -0.11 0.05 0.07 -0.04 1.79 1.76 1rmsA1 LYS 21 HG2 -0.24 0.05 -0.32 -0.04 1.46 0.91 1rmsA1 LYS 21 HG3 -0.38 -0.05 -0.15 -0.04 1.46 0.83 1rmsA1 LYS 21 HD2 -0.08 0.01 -0.52 -0.04 1.69 1.06 1rmsA1 LYS 21 HD3 -0.05 -0.10 -0.17 -0.04 1.68 1.33 1rmsA1 LYS 21 HE2 -0.06 -0.09 -0.03 -0.04 2.99 2.77 1rmsA1 LYS 21 HE3 -0.07 -0.05 -0.05 -0.04 2.99 2.78 1rmsA1 ALA 22 H -0.10 0.44 -0.33 -0.55 8.40 7.85 1rmsA1 ALA 22 HA -0.12 0.01 0.30 -0.75 4.34 3.78 1rmsA1 ALA 22 HB3 -0.05 0.02 0.12 -0.04 1.41 1.47 1rmsA1 LYS 23 H -0.12 0.41 -0.32 -0.55 8.42 7.84 1rmsA1 LYS 23 HA -0.11 0.05 0.52 -0.75 4.32 4.03 1rmsA1 LYS 23 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 1rmsA1 LYS 23 HB3 -0.05 0.03 0.16 -0.04 1.79 1.89 1rmsA1 LYS 23 HG2 0.15 0.10 0.01 -0.04 1.46 1.67 1rmsA1 LYS 23 HG3 -0.13 0.00 -0.16 -0.04 1.46 1.14 1rmsA1 LYS 23 HD2 -0.04 -0.05 0.08 -0.04 1.69 1.63 1rmsA1 LYS 23 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 1rmsA1 LYS 23 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1rmsA1 LYS 23 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.97 1rmsA1 GLY 24 H -0.55 0.50 -0.10 -0.55 8.43 7.74 1rmsA1 GLY 24 HA2 -1.00 0.04 0.37 -0.51 4.01 2.91 1rmsA1 GLY 24 HA3 -0.62 0.04 0.28 -0.51 4.01 3.19 1rmsA1 TYR 25 H -0.42 0.60 -0.29 -0.55 8.29 7.63 1rmsA1 TYR 25 HA -0.07 0.00 0.47 -0.75 4.56 4.21 1rmsA1 TYR 25 HB2 -0.67 -0.01 0.00 -0.04 3.06 2.35 1rmsA1 TYR 25 HB3 -0.27 0.08 0.04 -0.04 2.98 2.79 1rmsA1 TYR 25 HD2 0.02 0.04 -0.15 -0.04 7.15 7.02 1rmsA1 TYR 25 HE2 0.07 0.01 -0.15 -0.04 6.85 6.75 1rmsA1 SER 26 H -0.09 0.53 -0.15 -0.55 8.46 8.20 1rmsA1 SER 26 HA -0.07 0.00 0.39 -0.75 4.49 4.06 1rmsA1 SER 26 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.87 1rmsA1 SER 26 HB3 -0.01 0.03 0.14 -0.04 3.93 4.04 1rmsA1 LEU 27 H -0.12 0.43 -0.27 -0.55 8.37 7.87 1rmsA1 LEU 27 HA -0.04 -0.04 0.39 -0.75 4.35 3.91 1rmsA1 LEU 27 HB2 -0.07 0.16 0.19 -0.04 1.64 1.87 1rmsA1 LEU 27 HB3 0.05 0.23 -0.02 -0.04 1.64 1.86 1rmsA1 LEU 27 HG -0.02 -0.01 -0.02 -0.04 1.64 1.54 1rmsA1 LEU 27 HD13 0.12 0.01 -0.05 -0.04 0.93 0.98 1rmsA1 LEU 27 HD23 0.05 -0.04 -0.21 -0.04 0.89 0.65 1rmsA1 TYR 28 H 0.01 0.51 -0.03 -0.55 8.29 8.23 1rmsA1 TYR 28 HA -0.14 0.04 0.35 -0.75 4.56 4.05 1rmsA1 TYR 28 HB2 -0.05 -0.03 0.03 -0.04 3.06 2.97 1rmsA1 TYR 28 HB3 -0.19 0.04 0.17 -0.04 2.98 2.95 1rmsA1 TYR 28 HD2 -0.73 0.03 -0.11 -0.04 7.15 6.30 1rmsA1 TYR 28 HE2 -0.24 0.03 -0.04 -0.04 6.85 6.57 1rmsA1 GLU 29 H -0.34 0.75 -0.19 -0.55 8.60 8.28 1rmsA1 GLU 29 HA -0.48 0.00 0.45 -0.75 4.29 3.51 1rmsA1 GLU 29 HB2 -0.69 0.09 0.11 -0.04 2.09 1.56 1rmsA1 GLU 29 HB3 -0.23 0.08 0.07 -0.04 1.99 1.87 1rmsA1 GLU 29 HG2 -0.10 -0.03 0.06 -0.04 2.34 2.23 1rmsA1 GLU 29 HG3 -0.05 -0.03 0.01 -0.04 2.34 2.24 1rmsA1 SER 30 H -0.18 0.38 -0.40 -0.55 8.46 7.72 1rmsA1 SER 30 HA -0.10 0.07 0.70 -0.75 4.49 4.40 1rmsA1 SER 30 HB2 -0.06 -0.10 0.16 -0.04 3.95 3.91 1rmsA1 SER 30 HB3 -0.07 -0.02 0.09 -0.04 3.93 3.89 1rmsA1 GLY 31 H -0.24 0.42 -0.42 -0.55 8.43 7.65 1rmsA1 GLY 31 HA2 -0.17 0.03 0.30 -0.51 4.01 3.66 1rmsA1 GLY 31 HA3 -0.11 -0.03 0.40 -0.51 4.01 3.76 1rmsA1 ASP 32 H -0.07 0.39 -0.30 -0.55 8.40 7.88 1rmsA1 ASP 32 HA 0.00 0.11 0.82 -0.75 4.63 4.81 1rmsA1 ASP 32 HB2 -0.01 -0.01 -0.02 -0.04 2.71 2.63 1rmsA1 ASP 32 HB3 0.02 -0.04 0.01 -0.04 2.70 2.65 1rmsA1 THR 33 H 0.05 0.20 0.18 -0.55 8.28 8.16 1rmsA1 THR 33 HA 0.16 0.40 0.73 -0.75 4.39 4.92 1rmsA1 THR 33 HB 0.15 -0.12 -0.15 -0.04 4.32 4.16 1rmsA1 THR 33 HG23 0.10 0.06 -0.35 -0.04 1.22 0.99 1rmsA1 ILE 34 H 0.26 0.69 0.21 -0.55 8.25 8.87 1rmsA1 ILE 34 HA 0.12 0.18 0.94 -0.75 4.18 4.66 1rmsA1 ILE 34 HB 0.26 0.00 -0.01 -0.04 1.89 2.11 1rmsA1 ILE 34 HG12 0.08 0.03 -0.06 -0.04 1.49 1.50 1rmsA1 ILE 34 HG13 0.15 -0.01 -0.29 -0.04 1.21 1.01 1rmsA1 ILE 34 HG23 0.03 0.01 -0.22 -0.04 0.93 0.71 1rmsA1 ILE 34 HD13 0.10 0.02 -0.08 -0.04 0.88 0.88 1rmsA1 ASP 35 H 0.11 0.20 0.07 -0.55 8.40 8.24 1rmsA1 ASP 35 HA 0.11 0.03 0.32 -0.75 4.63 4.34 1rmsA1 ASP 35 HB2 0.35 0.10 -0.15 -0.04 2.71 2.96 1rmsA1 ASP 35 HB3 0.24 0.06 0.21 -0.04 2.70 3.17 1rmsA1 ASP 36 H 0.11 0.00 -0.47 -0.55 8.40 7.50 1rmsA1 ASP 36 HA 0.03 0.02 0.15 -0.75 4.63 4.08 1rmsA1 ASP 36 HB2 -0.03 -0.10 -0.47 -0.04 2.71 2.07 1rmsA1 ASP 36 HB3 -0.22 0.06 0.15 -0.04 2.70 2.65 1rmsA1 TYR 37 H 0.31 0.28 -0.15 -0.55 8.29 8.18 1rmsA1 TYR 37 HA 0.25 0.17 0.84 -0.75 4.56 5.07 1rmsA1 TYR 37 HB2 0.11 0.01 0.04 -0.04 3.06 3.18 1rmsA1 TYR 37 HB3 0.10 -0.03 0.10 -0.04 2.98 3.11 1rmsA1 TYR 37 HD2 -0.02 0.06 -0.11 -0.04 7.15 7.04 1rmsA1 TYR 37 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.72 1rmsA1 PRO 38 HA 0.48 0.21 0.55 -0.51 4.44 5.17 1rmsA1 PRO 38 HB2 0.30 -0.05 -0.00 -0.04 2.28 2.49 1rmsA1 PRO 38 HB3 0.56 -0.03 0.05 -0.04 2.02 2.56 1rmsA1 PRO 38 HG2 0.22 0.01 -0.03 -0.04 2.03 2.19 1rmsA1 PRO 38 HG3 0.29 0.21 0.13 -0.04 2.03 2.62 1rmsA1 PRO 38 HD2 0.21 0.31 0.32 -0.04 3.68 4.48 1rmsA1 PRO 38 HD3 0.25 0.05 0.32 -0.04 3.65 4.23 1rmsA1 HIS 39 H 0.10 0.42 0.36 -0.55 8.41 8.75 1rmsA1 HIS 39 HA 0.21 0.07 0.51 -0.75 4.63 4.67 1rmsA1 HIS 39 HB2 0.07 -0.10 0.18 -0.04 3.26 3.38 1rmsA1 HIS 39 HB3 0.02 0.24 0.02 -0.04 3.20 3.44 1rmsA1 HIS 39 HD2 -0.62 0.35 0.05 -0.04 6.97 6.70 1rmsA1 HIS 39 HE1 0.17 -0.09 -0.03 -0.04 7.75 7.76 1rmsA1 GLU 40 H 0.33 0.12 0.16 -0.55 8.60 8.66 1rmsA1 GLU 40 HA -0.17 0.20 0.51 -0.75 4.29 4.08 1rmsA1 GLU 40 HB2 0.13 -0.05 0.05 -0.04 2.09 2.17 1rmsA1 GLU 40 HB3 -0.00 0.02 -0.11 -0.04 1.99 1.85 1rmsA1 GLU 40 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 1rmsA1 GLU 40 HG3 0.17 -0.01 0.07 -0.04 2.34 2.54 1rmsA1 TYR 41 H -0.05 0.76 0.11 -0.55 8.29 8.57 1rmsA1 TYR 41 HA 0.13 0.13 0.74 -0.75 4.56 4.80 1rmsA1 TYR 41 HB2 -0.07 0.09 -0.19 -0.04 3.06 2.85 1rmsA1 TYR 41 HB3 -0.07 -0.05 -0.24 -0.04 2.98 2.58 1rmsA1 TYR 41 HD2 0.07 0.08 -0.11 -0.04 7.15 7.16 1rmsA1 TYR 41 HE2 0.27 0.07 -0.08 -0.04 6.85 7.06 1rmsA1 HIS 42 H -0.13 0.16 0.08 -0.55 8.41 7.98 1rmsA1 HIS 42 HA -0.10 0.22 0.56 -0.75 4.63 4.56 1rmsA1 HIS 42 HB2 -0.06 0.05 0.07 -0.04 3.26 3.29 1rmsA1 HIS 42 HB3 -0.09 -0.15 -0.04 -0.04 3.20 2.88 1rmsA1 HIS 42 HD2 0.05 -0.05 -0.12 -0.04 6.97 6.80 1rmsA1 HIS 42 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 1rmsA1 ASP 43 H -1.16 0.04 -0.13 -0.55 8.40 6.59 1rmsA1 ASP 43 HA -0.14 -0.07 0.26 -0.75 4.63 3.92 1rmsA1 ASP 43 HB2 0.36 0.02 -0.15 -0.04 2.71 2.90 1rmsA1 ASP 43 HB3 0.12 0.22 0.08 -0.04 2.70 3.08 1rmsA1 TYR 44 H 0.02 0.01 -0.04 -0.55 8.29 7.73 1rmsA1 TYR 44 HA 0.02 0.18 0.38 -0.75 4.56 4.38 1rmsA1 TYR 44 HB2 0.14 0.07 0.03 -0.04 3.06 3.26 1rmsA1 TYR 44 HB3 0.04 -0.10 0.09 -0.04 2.98 2.97 1rmsA1 TYR 44 HD2 0.05 -0.00 -0.01 -0.04 7.15 7.15 1rmsA1 TYR 44 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 1rmsA1 GLU 45 H -0.24 -0.07 -0.16 -0.55 8.60 7.59 1rmsA1 GLU 45 HA -0.70 0.11 0.32 -0.75 4.29 3.26 1rmsA1 GLU 45 HB2 -0.86 -0.12 -0.02 -0.04 2.09 1.04 1rmsA1 GLU 45 HB3 -1.17 0.07 -0.03 -0.04 1.99 0.82 1rmsA1 GLU 45 HG2 0.02 0.19 0.04 -0.04 2.34 2.55 1rmsA1 GLU 45 HG3 -0.25 0.05 0.09 -0.04 2.34 2.18 1rmsA1 GLY 46 H -0.31 0.23 -0.53 -0.55 8.43 7.27 1rmsA1 GLY 46 HA2 -0.18 0.11 0.22 -0.51 4.01 3.64 1rmsA1 GLY 46 HA3 -0.24 0.14 0.56 -0.51 4.01 3.97 1rmsA1 PHE 47 H -0.54 -0.08 -0.15 -0.55 8.34 7.02 1rmsA1 PHE 47 HA -0.27 0.14 0.38 -0.75 4.62 4.11 1rmsA1 PHE 47 HB2 -1.34 -0.02 -0.06 -0.04 3.15 1.70 1rmsA1 PHE 47 HB3 -0.66 -0.02 0.01 -0.04 3.06 2.35 1rmsA1 PHE 47 HD2 -0.09 0.01 -0.09 -0.04 7.28 7.08 1rmsA1 PHE 47 HE2 0.03 -0.01 -0.12 -0.04 7.38 7.24 1rmsA1 PHE 47 HZ 0.08 0.12 -0.51 -0.04 7.32 6.97 1rmsA1 ASP 48 H -0.11 0.10 0.15 -0.55 8.40 7.99 1rmsA1 ASP 48 HA -0.06 0.12 0.33 -0.75 4.63 4.26 1rmsA1 ASP 48 HB2 -0.02 0.04 0.08 -0.04 2.71 2.77 1rmsA1 ASP 48 HB3 -0.05 -0.07 0.14 -0.04 2.70 2.68 1rmsA1 PHE 49 H -0.60 -0.04 -0.26 -0.55 8.34 6.89 1rmsA1 PHE 49 HA -0.03 0.12 0.46 -0.75 4.62 4.41 1rmsA1 PHE 49 HB2 -0.10 0.10 0.00 -0.04 3.15 3.12 1rmsA1 PHE 49 HB3 -0.11 -0.07 0.00 -0.04 3.06 2.85 1rmsA1 PHE 49 HD2 -0.59 0.18 -0.08 -0.04 7.28 6.74 1rmsA1 PHE 49 HE2 -0.20 -0.05 -0.17 -0.04 7.38 6.93 1rmsA1 PHE 49 HZ -0.13 -0.05 -0.16 -0.04 7.32 6.94 1rmsA1 PRO 50 HA 0.09 0.08 0.36 -0.51 4.44 4.46 1rmsA1 PRO 50 HB2 0.07 0.01 0.01 -0.04 2.28 2.33 1rmsA1 PRO 50 HB3 0.06 -0.02 0.13 -0.04 2.02 2.15 1rmsA1 PRO 50 HG2 0.09 0.11 0.08 -0.04 2.03 2.27 1rmsA1 PRO 50 HG3 0.09 -0.02 0.06 -0.04 2.03 2.11 1rmsA1 PRO 50 HD2 0.22 0.23 0.29 -0.04 3.68 4.38 1rmsA1 PRO 50 HD3 0.12 0.04 0.10 -0.04 3.65 3.87 1rmsA1 VAL 51 H 0.20 0.00 -0.71 -0.55 8.24 7.19 1rmsA1 VAL 51 HA 0.10 0.16 0.79 -0.75 4.13 4.42 1rmsA1 VAL 51 HB 0.08 -0.06 0.05 -0.04 2.12 2.15 1rmsA1 VAL 51 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.78 1rmsA1 VAL 51 HG23 0.13 -0.02 -0.40 -0.04 0.95 0.63 1rmsA1 SER 52 H 0.07 0.10 0.09 -0.55 8.46 8.18 1rmsA1 SER 52 HA 0.10 0.15 0.71 -0.75 4.49 4.69 1rmsA1 SER 52 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1rmsA1 SER 52 HB3 0.03 -0.01 0.06 -0.04 3.93 3.98 1rmsA1 GLY 53 H -0.30 0.11 0.08 -0.55 8.43 7.77 1rmsA1 GLY 53 HA2 -0.94 0.16 0.08 -0.51 4.01 2.80 1rmsA1 GLY 53 HA3 -1.03 -0.03 0.23 -0.51 4.01 2.66 1rmsA1 THR 54 H -0.15 0.07 0.10 -0.55 8.28 7.75 1rmsA1 THR 54 HA -0.42 -0.01 0.42 -0.75 4.39 3.63 1rmsA1 THR 54 HB -0.14 0.03 0.14 -0.04 4.32 4.31 1rmsA1 THR 54 HG23 0.04 0.01 0.07 -0.04 1.22 1.31 1rmsA1 TYR 55 H -0.36 0.21 0.21 -0.55 8.29 7.79 1rmsA1 TYR 55 HA -0.33 0.26 0.77 -0.75 4.56 4.51 1rmsA1 TYR 55 HB2 0.05 0.14 0.09 -0.04 3.06 3.30 1rmsA1 TYR 55 HB3 -0.17 -0.01 0.03 -0.04 2.98 2.79 1rmsA1 TYR 55 HD2 -0.04 0.05 -0.21 -0.04 7.15 6.90 1rmsA1 TYR 55 HE2 0.10 0.08 -0.29 -0.04 6.85 6.69 1rmsA1 TYR 56 H -0.33 0.55 0.41 -0.55 8.29 8.37 1rmsA1 TYR 56 HA -0.13 0.14 0.82 -0.75 4.56 4.63 1rmsA1 TYR 56 HB2 -1.61 -0.00 -0.09 -0.04 3.06 1.32 1rmsA1 TYR 56 HB3 -0.33 0.03 -0.09 -0.04 2.98 2.55 1rmsA1 TYR 56 HD2 -0.33 -0.01 -0.32 -0.04 7.15 6.45 1rmsA1 TYR 56 HE2 -0.08 -0.06 -0.11 -0.04 6.85 6.56 1rmsA1 GLU 57 H -0.01 0.75 0.33 -0.55 8.60 9.13 1rmsA1 GLU 57 HA -0.09 0.36 1.02 -0.75 4.29 4.83 1rmsA1 GLU 57 HB2 -0.09 0.02 -0.05 -0.04 2.09 1.92 1rmsA1 GLU 57 HB3 -0.21 -0.10 -0.06 -0.04 1.99 1.57 1rmsA1 GLU 57 HG2 -0.12 0.10 -0.11 -0.04 2.34 2.16 1rmsA1 GLU 57 HG3 -0.38 -0.03 -0.01 -0.04 2.34 1.89 1rmsA1 TYR 58 H 0.07 0.53 0.34 -0.55 8.29 8.67 1rmsA1 TYR 58 HA 0.06 0.12 0.71 -0.75 4.56 4.69 1rmsA1 TYR 58 HB2 0.35 -0.02 -0.13 -0.04 3.06 3.22 1rmsA1 TYR 58 HB3 0.07 -0.03 -0.01 -0.04 2.98 2.97 1rmsA1 TYR 58 HD2 0.12 -0.01 0.03 -0.04 7.15 7.25 1rmsA1 TYR 58 HE2 0.20 -0.01 -0.08 -0.04 6.85 6.92 1rmsA1 PRO 59 HA -0.38 0.29 0.72 -0.51 4.44 4.55 1rmsA1 PRO 59 HB2 -0.75 -0.10 -0.00 -0.04 2.28 1.39 1rmsA1 PRO 59 HB3 -0.62 0.32 0.18 -0.04 2.02 1.86 1rmsA1 PRO 59 HG2 -2.58 0.02 0.03 -0.04 2.03 -0.54 1rmsA1 PRO 59 HG3 -1.73 0.07 0.04 -0.04 2.03 0.37 1rmsA1 PRO 59 HD2 -1.96 0.07 0.19 -0.04 3.68 1.94 1rmsA1 PRO 59 HD3 -1.28 0.12 0.19 -0.04 3.65 2.64 1rmsA1 ILE 60 H -0.21 0.57 0.18 -0.55 8.25 8.24 1rmsA1 ILE 60 HA -0.11 0.10 0.66 -0.75 4.18 4.07 1rmsA1 ILE 60 HB -0.24 0.01 -0.06 -0.04 1.89 1.56 1rmsA1 ILE 60 HG12 -1.21 -0.01 -0.28 -0.04 1.49 -0.05 1rmsA1 ILE 60 HG13 -0.26 0.03 -0.04 -0.04 1.21 0.90 1rmsA1 ILE 60 HG23 -0.38 -0.03 -0.27 -0.04 0.93 0.22 1rmsA1 ILE 60 HD13 -0.42 -0.02 -0.19 -0.04 0.88 0.20 1rmsA1 MET 61 H 0.01 0.23 0.04 -0.55 8.47 8.19 1rmsA1 MET 61 HA 0.02 0.19 1.02 -0.75 4.52 5.00 1rmsA1 MET 61 HB2 0.03 0.13 0.06 -0.04 2.15 2.32 1rmsA1 MET 61 HB3 0.01 -0.11 0.04 -0.04 2.03 1.93 1rmsA1 MET 61 HG2 0.07 0.03 -0.15 -0.04 2.63 2.54 1rmsA1 MET 61 HG3 0.08 0.03 -0.20 -0.04 2.56 2.43 1rmsA1 MET 61 HE3 0.09 0.01 -0.16 -0.04 2.10 2.00 1rmsA1 SER 62 H 0.00 0.21 0.18 -0.55 8.46 8.30 1rmsA1 SER 62 HA -0.15 0.08 0.36 -0.75 4.49 4.02 1rmsA1 SER 62 HB2 -0.06 -0.02 0.17 -0.04 3.95 4.00 1rmsA1 SER 62 HB3 -0.15 0.08 -0.13 -0.04 3.93 3.68 1rmsA1 ASP 63 H -0.17 0.02 -0.27 -0.55 8.40 7.43 1rmsA1 ASP 63 HA -0.35 0.18 0.62 -0.75 4.63 4.32 1rmsA1 ASP 63 HB2 -0.09 0.07 0.10 -0.04 2.71 2.75 1rmsA1 ASP 63 HB3 -0.11 -0.04 0.03 -0.04 2.70 2.54 1rmsA1 TYR 64 H -0.24 0.41 -0.39 -0.55 8.29 7.52 1rmsA1 TYR 64 HA 0.05 0.02 0.26 -0.75 4.56 4.14 1rmsA1 TYR 64 HB2 -0.06 0.16 0.00 -0.04 3.06 3.12 1rmsA1 TYR 64 HB3 -0.04 -0.08 0.12 -0.04 2.98 2.93 1rmsA1 TYR 64 HD2 -0.02 -0.01 -0.06 -0.04 7.15 7.02 1rmsA1 TYR 64 HE2 -0.27 -0.04 0.01 -0.04 6.85 6.51 1rmsA1 ASP 65 H 0.02 -0.06 -0.45 -0.55 8.40 7.37 1rmsA1 ASP 65 HA 0.06 0.13 0.58 -0.75 4.63 4.65 1rmsA1 ASP 65 HB2 0.02 -0.13 -0.05 -0.04 2.71 2.52 1rmsA1 ASP 65 HB3 0.03 0.20 -0.14 -0.04 2.70 2.75 1rmsA1 VAL 66 H 0.06 0.11 0.11 -0.55 8.24 7.97 1rmsA1 VAL 66 HA 0.12 -0.00 0.43 -0.75 4.13 3.92 1rmsA1 VAL 66 HB 0.06 -0.05 0.13 -0.04 2.12 2.22 1rmsA1 VAL 66 HG13 0.10 0.02 -0.13 -0.04 0.97 0.91 1rmsA1 VAL 66 HG23 0.07 0.01 -0.08 -0.04 0.95 0.91 1rmsA1 TYR 67 H 0.28 0.15 0.14 -0.55 8.29 8.30 1rmsA1 TYR 67 HA -0.02 0.02 0.48 -0.75 4.56 4.28 1rmsA1 TYR 67 HB2 -0.18 -0.01 -0.03 -0.04 3.06 2.79 1rmsA1 TYR 67 HB3 -0.34 0.08 0.14 -0.04 2.98 2.81 1rmsA1 TYR 67 HD2 -0.27 0.03 -0.13 -0.04 7.15 6.74 1rmsA1 TYR 67 HE2 0.00 0.16 -0.46 -0.04 6.85 6.51 1rmsA1 THR 68 H -0.52 0.22 0.13 -0.55 8.28 7.56 1rmsA1 THR 68 HA -0.07 0.22 0.74 -0.75 4.39 4.52 1rmsA1 THR 68 HB -0.10 -0.01 0.09 -0.04 4.32 4.26 1rmsA1 THR 68 HG23 -0.02 -0.01 0.08 -0.04 1.22 1.23 1rmsA1 GLY 69 H -1.68 0.04 -0.02 -0.55 8.43 6.23 1rmsA1 GLY 69 HA2 -0.26 0.03 0.24 -0.51 4.01 3.51 1rmsA1 GLY 69 HA3 -0.18 0.24 0.94 -0.51 4.01 4.49 1rmsA1 GLY 70 H 0.05 0.12 0.13 -0.55 8.43 8.18 1rmsA1 GLY 70 HA2 0.05 0.02 0.30 -0.51 4.01 3.86 1rmsA1 GLY 70 HA3 0.01 0.15 0.72 -0.51 4.01 4.38 1rmsA1 SER 71 H 0.07 0.10 0.15 -0.55 8.46 8.24 1rmsA1 SER 71 HA 0.10 0.13 0.53 -0.75 4.49 4.51 1rmsA1 SER 71 HB2 0.05 0.03 0.13 -0.04 3.95 4.12 1rmsA1 SER 71 HB3 0.05 -0.01 0.18 -0.04 3.93 4.11 1rmsA1 PRO 72 HA -0.20 0.13 0.61 -0.51 4.44 4.47 1rmsA1 PRO 72 HB2 -0.44 0.02 0.01 -0.04 2.28 1.84 1rmsA1 PRO 72 HB3 -0.51 0.07 0.06 -0.04 2.02 1.60 1rmsA1 PRO 72 HG2 0.02 0.21 0.04 -0.04 2.03 2.26 1rmsA1 PRO 72 HG3 0.12 0.04 0.07 -0.04 2.03 2.22 1rmsA1 PRO 72 HD2 0.06 0.00 0.24 -0.04 3.68 3.94 1rmsA1 PRO 72 HD3 0.12 0.21 0.27 -0.04 3.65 4.21 1rmsA1 GLY 73 H 0.01 0.03 -0.11 -0.55 8.43 7.81 1rmsA1 GLY 73 HA2 0.02 0.01 0.30 -0.51 4.01 3.82 1rmsA1 GLY 73 HA3 -0.00 0.03 0.53 -0.51 4.01 4.06 1rmsA1 ALA 74 H 0.04 0.04 0.24 -0.55 8.40 8.18 1rmsA1 ALA 74 HA 0.19 0.33 0.99 -0.75 4.34 5.10 1rmsA1 ALA 74 HB3 0.10 -0.05 0.11 -0.04 1.41 1.53 1rmsA1 ASP 75 H 0.01 0.15 0.18 -0.55 8.40 8.19 1rmsA1 ASP 75 HA 0.01 0.25 1.19 -0.75 4.63 5.33 1rmsA1 ASP 75 HB2 -0.01 0.11 0.07 -0.04 2.71 2.83 1rmsA1 ASP 75 HB3 0.00 0.07 0.09 -0.04 2.70 2.81 1rmsA1 ARG 76 H -0.15 0.87 0.46 -0.55 8.46 9.09 1rmsA1 ARG 76 HA -0.20 0.18 1.14 -0.75 4.34 4.71 1rmsA1 ARG 76 HB2 -0.39 -0.10 -0.04 -0.04 1.90 1.33 1rmsA1 ARG 76 HB3 -0.23 0.05 -0.07 -0.04 1.80 1.51 1rmsA1 ARG 76 HG2 0.01 -0.06 -0.56 -0.04 1.67 1.02 1rmsA1 ARG 76 HG3 -0.00 -0.03 -0.21 -0.04 1.67 1.39 1rmsA1 ARG 76 HD2 -0.07 -0.05 -0.31 -0.04 3.22 2.75 1rmsA1 ARG 76 HD3 -0.24 0.07 -0.26 -0.04 3.22 2.76 1rmsA1 VAL 77 H -0.12 0.71 0.32 -0.55 8.24 8.61 1rmsA1 VAL 77 HA -0.26 0.11 0.96 -0.75 4.13 4.19 1rmsA1 VAL 77 HB -0.16 -0.07 0.02 -0.04 2.12 1.87 1rmsA1 VAL 77 HG13 0.06 0.02 -0.22 -0.04 0.97 0.79 1rmsA1 VAL 77 HG23 -0.11 0.02 -0.02 -0.04 0.95 0.80 1rmsA1 ILE 78 H -0.27 0.73 0.44 -0.55 8.25 8.60 1rmsA1 ILE 78 HA -0.22 0.42 1.02 -0.75 4.18 4.65 1rmsA1 ILE 78 HB -0.79 -0.09 0.00 -0.04 1.89 0.96 1rmsA1 ILE 78 HG12 -0.53 0.02 -0.27 -0.04 1.49 0.67 1rmsA1 ILE 78 HG13 -0.81 -0.07 -0.20 -0.04 1.21 0.09 1rmsA1 ILE 78 HG23 -0.71 0.00 -0.10 -0.04 0.93 0.09 1rmsA1 ILE 78 HD13 -0.68 0.05 -0.32 -0.04 0.88 -0.12 1rmsA1 PHE 79 H -0.28 0.68 0.42 -0.55 8.34 8.61 1rmsA1 PHE 79 HA -0.08 0.13 0.93 -0.75 4.62 4.85 1rmsA1 PHE 79 HB2 -0.04 0.06 -0.01 -0.04 3.15 3.12 1rmsA1 PHE 79 HB3 -0.06 -0.07 -0.25 -0.04 3.06 2.64 1rmsA1 PHE 79 HD2 0.02 0.11 -0.26 -0.04 7.28 7.11 1rmsA1 PHE 79 HE2 -0.05 0.01 -0.29 -0.04 7.38 7.01 1rmsA1 PHE 79 HZ -0.01 0.11 -0.32 -0.04 7.32 7.06 1rmsA1 ASN 80 H 0.18 0.34 0.24 -0.55 8.53 8.74 1rmsA1 ASN 80 HA -0.01 0.37 0.87 -0.75 4.76 5.24 1rmsA1 ASN 80 HB2 -0.02 0.07 0.15 -0.04 2.88 3.03 1rmsA1 ASN 80 HB3 0.04 0.04 -0.10 -0.04 2.79 2.73 1rmsA1 ASN 80 HD21 0.05 -0.07 -0.05 -0.04 7.03 6.92 1rmsA1 ASN 80 HD22 0.06 0.31 -0.06 -0.04 7.74 8.01 1rmsA1 GLY 81 H 0.07 0.31 0.13 -0.55 8.43 8.39 1rmsA1 GLY 81 HA2 -0.27 0.11 0.33 -0.51 4.01 3.68 1rmsA1 GLY 81 HA3 0.14 0.07 0.30 -0.51 4.01 4.02 1rmsA1 ASP 82 H 0.08 -0.02 -0.59 -0.55 8.40 7.33 1rmsA1 ASP 82 HA 0.09 0.24 0.76 -0.75 4.63 4.96 1rmsA1 ASP 82 HB2 0.02 -0.06 -0.01 -0.04 2.71 2.62 1rmsA1 ASP 82 HB3 0.01 0.03 0.10 -0.04 2.70 2.80 1rmsA1 ASP 83 H -0.01 0.46 -0.12 -0.55 8.40 8.18 1rmsA1 ASP 83 HA -0.35 0.06 0.23 -0.75 4.63 3.81 1rmsA1 ASP 83 HB2 -1.53 0.00 -0.28 -0.04 2.71 0.86 1rmsA1 ASP 83 HB3 -0.43 0.19 0.15 -0.04 2.70 2.56 1rmsA1 GLU 84 H 0.01 -0.07 -0.20 -0.55 8.60 7.78 1rmsA1 GLU 84 HA -0.03 0.23 0.71 -0.75 4.29 4.44 1rmsA1 GLU 84 HB2 0.04 -0.05 -0.10 -0.04 2.09 1.94 1rmsA1 GLU 84 HB3 0.02 0.07 0.01 -0.04 1.99 2.04 1rmsA1 GLU 84 HG2 -0.01 0.10 -0.14 -0.04 2.34 2.24 1rmsA1 GLU 84 HG3 -0.00 -0.12 -0.23 -0.04 2.34 1.94 1rmsA1 LEU 85 H 0.00 0.16 0.14 -0.55 8.37 8.13 1rmsA1 LEU 85 HA 0.01 0.13 0.65 -0.75 4.35 4.39 1rmsA1 LEU 85 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 1rmsA1 LEU 85 HB3 0.02 0.01 0.12 -0.04 1.64 1.75 1rmsA1 LEU 85 HG 0.03 0.02 -0.39 -0.04 1.64 1.26 1rmsA1 LEU 85 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 1rmsA1 LEU 85 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.89 1rmsA1 ALA 86 H -0.12 0.58 0.35 -0.55 8.40 8.67 1rmsA1 ALA 86 HA -0.04 0.06 0.56 -0.75 4.34 4.17 1rmsA1 ALA 86 HB3 -0.69 -0.00 -0.16 -0.04 1.41 0.52 1rmsA1 GLY 87 H -0.25 0.36 0.33 -0.55 8.43 8.33 1rmsA1 GLY 87 HA2 -0.15 0.04 0.29 -0.51 4.01 3.68 1rmsA1 GLY 87 HA3 -0.08 0.14 0.62 -0.51 4.01 4.18 1rmsA1 VAL 88 H -0.69 0.27 0.20 -0.55 8.24 7.47 1rmsA1 VAL 88 HA -0.42 0.26 1.05 -0.75 4.13 4.27 1rmsA1 VAL 88 HB -0.82 -0.01 0.04 -0.04 2.12 1.29 1rmsA1 VAL 88 HG13 -0.26 0.01 -0.15 -0.04 0.97 0.53 1rmsA1 VAL 88 HG23 -0.56 -0.02 -0.13 -0.04 0.95 0.20 1rmsA1 ILE 89 H -0.33 0.80 0.40 -0.55 8.25 8.57 1rmsA1 ILE 89 HA -0.22 0.13 0.98 -0.75 4.18 4.32 1rmsA1 ILE 89 HB -0.30 0.07 0.01 -0.04 1.89 1.64 1rmsA1 ILE 89 HG12 -0.61 0.07 -0.06 -0.04 1.49 0.85 1rmsA1 ILE 89 HG13 -0.77 0.02 -0.26 -0.04 1.21 0.16 1rmsA1 ILE 89 HG23 -0.50 -0.04 -0.29 -0.04 0.93 0.06 1rmsA1 ILE 89 HD13 -1.35 -0.02 -0.16 -0.04 0.88 -0.69 1rmsA1 THR 90 H 0.04 0.72 0.33 -0.55 8.28 8.82 1rmsA1 THR 90 HA 0.12 0.30 0.95 -0.75 4.39 5.01 1rmsA1 THR 90 HB 0.06 -0.04 -0.18 -0.04 4.32 4.12 1rmsA1 THR 90 HG23 0.07 0.04 -0.13 -0.04 1.22 1.15 1rmsA1 HIS 91 H 0.16 0.57 0.33 -0.55 8.41 8.92 1rmsA1 HIS 91 HA -0.01 0.28 0.67 -0.75 4.63 4.81 1rmsA1 HIS 91 HB2 0.01 -0.09 0.21 -0.04 3.26 3.35 1rmsA1 HIS 91 HB3 -0.05 0.04 0.08 -0.04 3.20 3.24 1rmsA1 HIS 91 HD2 0.01 0.03 0.05 -0.04 6.97 7.01 1rmsA1 HIS 91 HE1 -0.72 0.12 -0.08 -0.04 7.75 7.04 1rmsA1 THR 92 H 0.13 -0.03 -0.07 -0.55 8.28 7.75 1rmsA1 THR 92 HA 0.07 0.05 0.39 -0.75 4.39 4.14 1rmsA1 THR 92 HB 0.07 -0.04 -0.03 -0.04 4.32 4.29 1rmsA1 THR 92 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 1rmsA1 GLY 93 H 0.05 0.16 0.16 -0.55 8.43 8.26 1rmsA1 GLY 93 HA2 0.04 0.01 0.27 -0.51 4.01 3.82 1rmsA1 GLY 93 HA3 0.05 0.08 0.47 -0.51 4.01 4.10 1rmsA1 ALA 94 H 0.07 0.51 -0.24 -0.55 8.40 8.20 1rmsA1 ALA 94 HA 0.07 -0.03 0.60 -0.75 4.34 4.23 1rmsA1 ALA 94 HB3 0.12 0.02 -0.33 -0.04 1.41 1.18 1rmsA1 SER 95 H 0.05 0.15 0.03 -0.55 8.46 8.14 1rmsA1 SER 95 HA 0.02 0.05 0.31 -0.75 4.49 4.12 1rmsA1 SER 95 HB2 0.04 -0.18 0.10 -0.04 3.95 3.88 1rmsA1 SER 95 HB3 0.03 0.05 0.01 -0.04 3.93 3.97 1rmsA1 GLY 96 H 0.02 -0.13 -0.12 -0.55 8.43 7.66 1rmsA1 GLY 96 HA2 -0.02 0.24 0.87 -0.51 4.01 4.59 1rmsA1 GLY 96 HA3 -0.01 -0.06 0.37 -0.51 4.01 3.80 1rmsA1 ASP 97 H -0.01 0.09 0.11 -0.55 8.40 8.04 1rmsA1 ASP 97 HA -0.20 0.36 0.93 -0.75 4.63 4.97 1rmsA1 ASP 97 HB2 -0.08 -0.03 -0.01 -0.04 2.71 2.56 1rmsA1 ASP 97 HB3 -0.04 -0.02 0.10 -0.04 2.70 2.70 1rmsA1 ASP 98 H 0.05 -0.11 -0.20 -0.55 8.40 7.59 1rmsA1 ASP 98 HA 0.19 0.06 0.47 -0.75 4.63 4.60 1rmsA1 ASP 98 HB2 0.09 -0.17 0.01 -0.04 2.71 2.60 1rmsA1 ASP 98 HB3 0.12 0.13 -0.01 -0.04 2.70 2.90 1rmsA1 PHE 99 H 0.29 0.18 0.18 -0.55 8.34 8.44 1rmsA1 PHE 99 HA 0.13 0.35 0.83 -0.75 4.62 5.17 1rmsA1 PHE 99 HB2 0.34 -0.14 -0.05 -0.04 3.15 3.26 1rmsA1 PHE 99 HB3 0.15 0.05 -0.05 -0.04 3.06 3.17 1rmsA1 PHE 99 HD2 0.06 -0.11 -0.27 -0.04 7.28 6.93 1rmsA1 PHE 99 HE2 -0.08 0.00 -0.13 -0.04 7.38 7.13 1rmsA1 PHE 99 HZ -0.00 0.03 -0.13 -0.04 7.32 7.18 1rmsA1 VAL 100 H 0.28 0.78 0.33 -0.55 8.24 9.08 1rmsA1 VAL 100 HA 0.30 0.06 0.69 -0.75 4.13 4.43 1rmsA1 VAL 100 HB 0.11 -0.00 0.12 -0.04 2.12 2.31 1rmsA1 VAL 100 HG13 0.13 -0.00 -0.23 -0.04 0.97 0.83 1rmsA1 VAL 100 HG23 0.10 0.02 -0.15 -0.04 0.95 0.88 1rmsA1 ALA 101 H 0.04 0.13 0.15 -0.55 8.40 8.17 1rmsA1 ALA 101 HA -0.39 0.06 0.69 -0.75 4.34 3.94 1rmsA1 ALA 101 HB3 -0.25 0.02 0.08 -0.04 1.41 1.22 1rmsA1 CYS 102 H -0.11 0.42 0.34 -0.55 8.50 8.61 1rmsA1 CYS 102 HA 0.05 0.06 0.75 -0.75 4.58 4.68 1rmsA1 CYS 102 HB2 0.01 0.07 0.09 -0.04 2.97 3.09 1rmsA1 CYS 102 HB3 0.18 0.04 -0.23 -0.04 2.97 2.92 1rmsA1 SER 103 H 0.07 0.25 0.28 -0.55 8.46 8.52 1rmsA1 SER 103 HA 0.05 -0.00 0.40 -0.75 4.49 4.18 1rmsA1 SER 103 HB2 0.03 0.10 0.04 -0.04 3.95 4.07 1rmsA1 SER 103 HB3 0.03 0.00 0.12 -0.04 3.93 4.04 1rmsA1 SER 104 H 0.02 0.12 0.05 -0.55 8.46 8.10 1rmsA1 SER 104 HA -0.11 0.27 0.53 -0.75 4.49 4.43 1rmsA1 SER 104 HB2 -0.41 0.25 0.27 -0.04 3.95 4.02 1rmsA1 SER 104 HB3 -0.13 0.08 -0.12 -0.04 3.93 3.72 1rmsA1 SER 105 H -0.07 0.15 0.10 -0.55 8.46 8.09 1rmsA1 SER 105 HA -0.03 0.13 0.30 -0.75 4.49 4.13 1rmsA1 SER 105 HB2 -0.02 0.04 0.09 -0.04 3.95 4.01 1rmsA1 SER 105 HB3 -0.05 0.04 0.09 -0.04 3.93 3.97