============================================================================= 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 8 1.000 25.924 8.940 -10.910 -99.200 -91.000 TRP 14 1.040 8.503 5.941 -13.541 -99.200 -91.000 TRP6 14 1.020 6.612 4.556 -13.268 -99.200 -91.000 TYR 19 0.840 13.394 1.593 -6.288 -99.200 -91.000 PHE 26 1.000 -11.163 -3.294 -2.542 -99.200 -91.000 TYR 43 0.840 2.547 3.120 0.634 -99.200 -91.000 PHE 54 1.000 5.148 -4.540 -4.431 -99.200 -91.000 TRP 83 1.040 -5.990 -2.478 10.472 -99.200 -91.000 TRP6 83 1.020 -6.247 -0.302 9.598 -99.200 -91.000 PHE 88 1.000 -3.570 -4.490 4.968 -99.200 -91.000 TYR 89 0.840 -5.842 -11.902 1.477 -99.200 -91.000 PHE 91 1.000 -7.360 -9.663 -6.372 -99.200 -91.000 PHE 99 1.000 4.769 -5.849 -10.653 -99.200 -91.000 TYR 104 0.840 -8.626 -1.098 -7.354 -99.200 -91.000 PHE 107 1.000 -13.595 -7.326 3.144 -99.200 -91.000 TYR 108 0.840 -12.411 -9.921 -1.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2griA4 ALA 1 HA -0.04 -0.03 0.19 -0.75 4.34 3.71 2griA4 ALA 1 HB3 -0.01 -0.04 0.03 -0.04 1.41 1.35 2griA4 PRO 2 HA -0.33 0.10 0.36 -0.51 4.44 4.06 2griA4 PRO 2 HB2 -0.12 -0.07 -0.01 -0.04 2.28 2.04 2griA4 PRO 2 HB3 -0.17 0.03 0.06 -0.04 2.02 1.91 2griA4 PRO 2 HG2 -0.01 -0.04 -0.03 -0.04 2.03 1.91 2griA4 PRO 2 HG3 -0.03 0.04 0.03 -0.04 2.03 2.02 2griA4 PRO 2 HD2 -0.02 0.08 0.16 -0.04 3.68 3.86 2griA4 PRO 2 HD3 -0.05 0.15 0.12 -0.04 3.65 3.83 2griA4 ILE 3 H -0.01 0.03 -0.66 -0.55 8.25 7.07 2griA4 ILE 3 HA 0.09 -0.01 0.64 -0.75 4.18 4.15 2griA4 ILE 3 HB 0.09 0.21 -0.02 -0.04 1.89 2.12 2griA4 ILE 3 HG12 0.06 -0.10 -0.09 -0.04 1.49 1.32 2griA4 ILE 3 HG13 0.04 -0.00 -0.03 -0.04 1.21 1.18 2griA4 ILE 3 HG23 0.10 -0.05 -0.07 -0.04 0.93 0.86 2griA4 ILE 3 HD13 0.10 -0.01 0.02 -0.04 0.88 0.94 2griA4 LYS 4 H 0.10 0.05 0.19 -0.55 8.42 8.20 2griA4 LYS 4 HA 0.11 0.04 0.42 -0.75 4.32 4.13 2griA4 LYS 4 HB2 0.05 0.21 0.19 -0.04 1.87 2.28 2griA4 LYS 4 HB3 0.06 -0.06 0.05 -0.04 1.79 1.80 2griA4 LYS 4 HG2 0.04 0.03 -0.15 -0.04 1.46 1.34 2griA4 LYS 4 HG3 0.05 -0.17 -0.01 -0.04 1.46 1.30 2griA4 LYS 4 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2griA4 LYS 4 HD3 0.02 0.04 0.08 -0.04 1.68 1.78 2griA4 LYS 4 HE2 -0.00 0.12 0.03 -0.04 2.99 3.10 2griA4 LYS 4 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2griA4 GLY 5 H 0.06 0.12 0.20 -0.55 8.43 8.27 2griA4 GLY 5 HA2 0.04 0.15 0.38 -0.51 4.01 4.07 2griA4 GLY 5 HA3 0.04 -0.00 0.36 -0.51 4.01 3.89 2griA4 VAL 6 H 0.06 -0.01 -0.49 -0.55 8.24 7.26 2griA4 VAL 6 HA 0.11 0.22 0.79 -0.75 4.13 4.50 2griA4 VAL 6 HB 0.04 -0.02 0.09 -0.04 2.12 2.19 2griA4 VAL 6 HG13 0.05 0.00 0.07 -0.04 0.97 1.06 2griA4 VAL 6 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 2griA4 THR 7 H 0.19 0.68 -0.42 -0.55 8.28 8.17 2griA4 THR 7 HA 0.02 0.06 0.51 -0.75 4.39 4.22 2griA4 THR 7 HB 0.07 -0.09 -0.05 -0.04 4.32 4.21 2griA4 THR 7 HG23 -0.02 -0.05 -0.04 -0.04 1.22 1.08 2griA4 PHE 8 H -0.24 0.22 -0.02 -0.55 8.34 7.75 2griA4 PHE 8 HA 0.02 -0.04 0.45 -0.75 4.62 4.29 2griA4 PHE 8 HB2 0.01 -0.02 -0.03 -0.04 3.15 3.07 2griA4 PHE 8 HB3 0.01 0.27 -0.11 -0.04 3.06 3.19 2griA4 PHE 8 HD2 0.01 -0.02 -0.35 -0.04 7.28 6.88 2griA4 PHE 8 HE2 0.01 0.01 -0.09 -0.04 7.38 7.27 2griA4 PHE 8 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 2griA4 GLY 9 H 0.09 0.11 0.05 -0.55 8.43 8.14 2griA4 GLY 9 HA2 0.03 -0.01 0.24 -0.51 4.01 3.76 2griA4 GLY 9 HA3 0.03 0.14 0.34 -0.51 4.01 4.01 2griA4 GLU 10 H -0.04 -0.08 -0.22 -0.55 8.60 7.71 2griA4 GLU 10 HA -0.11 0.27 0.66 -0.75 4.29 4.35 2griA4 GLU 10 HB2 -0.05 -0.14 0.01 -0.04 2.09 1.87 2griA4 GLU 10 HB3 -0.05 0.06 -0.04 -0.04 1.99 1.92 2griA4 GLU 10 HG2 -0.24 -0.02 -0.16 -0.04 2.34 1.88 2griA4 GLU 10 HG3 -0.10 0.02 -0.00 -0.04 2.34 2.22 2griA4 ASP 11 H -0.00 -0.13 -0.09 -0.55 8.40 7.63 2griA4 ASP 11 HA -0.00 0.20 0.50 -0.75 4.63 4.57 2griA4 ASP 11 HB2 -0.00 0.11 -0.32 -0.04 2.71 2.46 2griA4 ASP 11 HB3 0.02 -0.15 0.05 -0.04 2.70 2.58 2griA4 THR 12 H 0.03 0.18 0.19 -0.55 8.28 8.13 2griA4 THR 12 HA 0.05 0.12 0.48 -0.75 4.39 4.29 2griA4 THR 12 HB 0.04 0.20 -0.15 -0.04 4.32 4.37 2griA4 THR 12 HG23 0.06 0.03 -0.19 -0.04 1.22 1.07 2griA4 VAL 13 H 0.11 0.23 0.16 -0.55 8.24 8.19 2griA4 VAL 13 HA 0.13 -0.04 0.75 -0.75 4.13 4.21 2griA4 VAL 13 HB 0.35 0.11 0.01 -0.04 2.12 2.55 2griA4 VAL 13 HG13 0.22 -0.01 0.08 -0.04 0.97 1.22 2griA4 VAL 13 HG23 0.12 0.02 0.03 -0.04 0.95 1.08 2griA4 TRP 14 H 0.13 0.12 0.23 -0.55 7.97 7.90 2griA4 TRP 14 HA 0.04 0.16 0.40 -0.75 4.62 4.47 2griA4 TRP 14 HB2 0.02 0.19 -0.21 -0.04 3.23 3.19 2griA4 TRP 14 HB3 0.02 0.04 0.24 -0.04 3.23 3.50 2griA4 TRP 14 HD1 0.03 -0.15 -0.13 -0.04 7.22 6.93 2griA4 TRP 14 HE1 0.02 0.01 -0.05 -0.04 10.20 10.14 2griA4 TRP 14 HE3 0.03 0.01 0.08 -0.04 7.59 7.67 2griA4 TRP 14 HZ2 0.02 0.05 0.06 -0.04 7.44 7.53 2griA4 TRP 14 HZ3 0.03 0.02 0.03 -0.04 7.13 7.18 2griA4 TRP 14 HH2 0.02 0.12 0.09 -0.04 7.19 7.38 2griA4 GLU 15 H 0.12 -0.32 -0.43 -0.55 8.60 7.42 2griA4 GLU 15 HA 0.09 0.25 0.77 -0.75 4.29 4.65 2griA4 GLU 15 HB2 0.09 -0.03 -0.22 -0.04 2.09 1.88 2griA4 GLU 15 HB3 0.06 0.01 -0.10 -0.04 1.99 1.91 2griA4 GLU 15 HG2 0.13 0.23 -0.17 -0.04 2.34 2.48 2griA4 GLU 15 HG3 0.08 -0.00 -0.15 -0.04 2.34 2.23 2griA4 VAL 16 H 0.06 -0.08 0.21 -0.55 8.24 7.88 2griA4 VAL 16 HA 0.01 0.32 0.90 -0.75 4.13 4.61 2griA4 VAL 16 HB 0.02 0.04 -0.06 -0.04 2.12 2.08 2griA4 VAL 16 HG13 0.03 -0.09 0.06 -0.04 0.97 0.93 2griA4 VAL 16 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 2griA4 GLN 17 H 0.05 -0.12 0.25 -0.55 8.47 8.09 2griA4 GLN 17 HA 0.06 0.03 0.43 -0.75 4.36 4.13 2griA4 GLN 17 HB2 0.07 0.03 0.12 -0.04 2.15 2.33 2griA4 GLN 17 HB3 0.03 -0.31 0.28 -0.04 2.02 1.99 2griA4 GLN 17 HG2 0.09 -0.14 -0.24 -0.04 2.40 2.07 2griA4 GLN 17 HG3 0.16 0.22 -0.06 -0.04 2.39 2.67 2griA4 GLN 17 HE21 -0.14 0.01 -0.05 -0.04 6.97 6.75 2griA4 GLN 17 HE22 -0.00 0.04 -0.10 -0.04 7.69 7.59 2griA4 GLY 18 H -0.04 -0.09 -0.17 -0.55 8.43 7.57 2griA4 GLY 18 HA2 -0.14 0.05 0.16 -0.51 4.01 3.58 2griA4 GLY 18 HA3 -0.14 0.20 0.69 -0.51 4.01 4.25 2griA4 TYR 19 H -0.16 -0.06 0.08 -0.55 8.29 7.60 2griA4 TYR 19 HA -0.24 0.29 0.62 -0.75 4.56 4.48 2griA4 TYR 19 HB2 -0.17 -0.04 -0.14 -0.04 3.06 2.66 2griA4 TYR 19 HB3 -0.21 0.02 -0.04 -0.04 2.98 2.71 2griA4 TYR 19 HD2 -0.09 -0.05 -0.34 -0.04 7.15 6.63 2griA4 TYR 19 HE2 -0.04 -0.02 -0.13 -0.04 6.85 6.62 2griA4 LYS 20 H -0.15 0.22 0.21 -0.55 8.42 8.14 2griA4 LYS 20 HA -1.67 0.11 0.75 -0.75 4.32 2.76 2griA4 LYS 20 HB2 -0.33 0.15 -0.00 -0.04 1.87 1.64 2griA4 LYS 20 HB3 -0.39 -0.05 0.08 -0.04 1.79 1.38 2griA4 LYS 20 HG2 -0.32 0.02 -0.04 -0.04 1.46 1.08 2griA4 LYS 20 HG3 -1.97 0.02 0.06 -0.04 1.46 -0.47 2griA4 LYS 20 HD2 -0.49 -0.04 -0.57 -0.04 1.69 0.55 2griA4 LYS 20 HD3 -0.32 0.21 -0.32 -0.04 1.68 1.20 2griA4 LYS 20 HE2 -0.10 0.01 -0.14 -0.04 2.99 2.73 2griA4 LYS 20 HE3 0.00 0.02 -0.08 -0.04 2.99 2.90 2griA4 ASN 21 H 0.18 0.21 0.08 -0.55 8.53 8.46 2griA4 ASN 21 HA 0.06 0.20 0.84 -0.75 4.76 5.11 2griA4 ASN 21 HB2 0.46 -0.03 0.11 -0.04 2.88 3.39 2griA4 ASN 21 HB3 0.15 0.02 -0.05 -0.04 2.79 2.88 2griA4 ASN 21 HD21 0.53 -0.10 -0.33 -0.04 7.03 7.09 2griA4 ASN 21 HD22 0.21 0.00 -0.23 -0.04 7.74 7.68 2griA4 VAL 22 H 0.02 0.38 0.10 -0.55 8.24 8.19 2griA4 VAL 22 HA 0.07 0.46 1.00 -0.75 4.13 4.91 2griA4 VAL 22 HB 0.01 0.10 -0.19 -0.04 2.12 2.00 2griA4 VAL 22 HG13 -0.16 -0.01 0.00 -0.04 0.97 0.76 2griA4 VAL 22 HG23 -0.00 -0.04 -0.42 -0.04 0.95 0.44 2griA4 ARG 23 H 0.04 0.41 0.29 -0.55 8.46 8.65 2griA4 ARG 23 HA 0.06 0.32 0.83 -0.75 4.34 4.80 2griA4 ARG 23 HB2 0.02 -0.05 -0.04 -0.04 1.90 1.79 2griA4 ARG 23 HB3 0.03 -0.02 0.03 -0.04 1.80 1.80 2griA4 ARG 23 HG2 0.04 0.05 -0.13 -0.04 1.67 1.59 2griA4 ARG 23 HG3 0.04 -0.01 -0.18 -0.04 1.67 1.48 2griA4 ARG 23 HD2 -0.04 -0.22 -0.15 -0.04 3.22 2.76 2griA4 ARG 23 HD3 -0.00 -0.01 -0.08 -0.04 3.22 3.08 2griA4 ILE 24 H 0.12 0.49 0.26 -0.55 8.25 8.58 2griA4 ILE 24 HA 0.09 0.29 1.03 -0.75 4.18 4.83 2griA4 ILE 24 HB 0.18 0.04 0.13 -0.04 1.89 2.21 2griA4 ILE 24 HG12 0.26 0.32 0.12 -0.04 1.49 2.15 2griA4 ILE 24 HG13 0.15 -0.06 -0.04 -0.04 1.21 1.22 2griA4 ILE 24 HG23 0.15 -0.04 -0.09 -0.04 0.93 0.91 2griA4 ILE 24 HD13 0.07 -0.02 -0.39 -0.04 0.88 0.50 2griA4 THR 25 H 0.23 0.42 0.18 -0.55 8.28 8.56 2griA4 THR 25 HA 0.17 0.06 0.55 -0.75 4.39 4.42 2griA4 THR 25 HB 0.20 -0.03 0.09 -0.04 4.32 4.53 2griA4 THR 25 HG23 0.11 -0.02 -0.01 -0.04 1.22 1.26 2griA4 PHE 26 H 0.28 0.11 0.04 -0.55 8.34 8.23 2griA4 PHE 26 HA -0.01 0.25 0.99 -0.75 4.62 5.09 2griA4 PHE 26 HB2 0.29 -0.09 0.07 -0.04 3.15 3.38 2griA4 PHE 26 HB3 0.09 0.00 0.26 -0.04 3.06 3.37 2griA4 PHE 26 HD2 -0.27 0.17 0.02 -0.04 7.28 7.16 2griA4 PHE 26 HE2 -0.10 -0.04 -0.03 -0.04 7.38 7.16 2griA4 PHE 26 HZ 0.02 0.00 -0.06 -0.04 7.32 7.24 2griA4 GLU 27 H 0.37 0.25 0.20 -0.55 8.60 8.87 2griA4 GLU 27 HA 0.02 -0.01 0.40 -0.75 4.29 3.94 2griA4 GLU 27 HB2 -0.65 0.01 -0.48 -0.04 2.09 0.94 2griA4 GLU 27 HB3 0.04 0.00 -0.10 -0.04 1.99 1.90 2griA4 GLU 27 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.25 2griA4 GLU 27 HG3 -0.12 0.09 0.22 -0.04 2.34 2.49 2griA4 LEU 28 H 0.08 0.13 0.11 -0.55 8.37 8.14 2griA4 LEU 28 HA 0.05 0.15 0.58 -0.75 4.35 4.38 2griA4 LEU 28 HB2 0.01 -0.06 -0.28 -0.04 1.64 1.27 2griA4 LEU 28 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.55 2griA4 LEU 28 HG -0.38 -0.02 0.09 -0.04 1.64 1.29 2griA4 LEU 28 HD13 -0.24 -0.01 -0.01 -0.04 0.93 0.63 2griA4 LEU 28 HD23 -0.66 0.00 -0.06 -0.04 0.89 0.13 2griA4 ASP 29 H 0.12 0.12 0.15 -0.55 8.40 8.25 2griA4 ASP 29 HA 0.16 0.29 0.88 -0.75 4.63 5.21 2griA4 ASP 29 HB2 0.37 0.15 -0.17 -0.04 2.71 3.02 2griA4 ASP 29 HB3 0.18 -0.21 -0.38 -0.04 2.70 2.26 2griA4 GLU 30 H 0.09 0.07 0.16 -0.55 8.60 8.38 2griA4 GLU 30 HA 0.05 0.27 0.95 -0.75 4.29 4.81 2griA4 GLU 30 HB2 0.04 -0.04 0.14 -0.04 2.09 2.19 2griA4 GLU 30 HB3 0.03 0.07 -0.00 -0.04 1.99 2.05 2griA4 GLU 30 HG2 0.04 0.04 -0.21 -0.04 2.34 2.17 2griA4 GLU 30 HG3 0.03 0.04 -0.05 -0.04 2.34 2.32 2griA4 ARG 31 H 0.06 0.05 0.18 -0.55 8.46 8.19 2griA4 ARG 31 HA 0.03 0.21 0.60 -0.75 4.34 4.43 2griA4 ARG 31 HB2 0.03 -0.01 0.14 -0.04 1.90 2.03 2griA4 ARG 31 HB3 0.03 0.03 -0.00 -0.04 1.80 1.82 2griA4 ARG 31 HG2 0.02 0.03 0.02 -0.04 1.67 1.69 2griA4 ARG 31 HG3 0.02 0.03 0.10 -0.04 1.67 1.77 2griA4 ARG 31 HD2 0.02 0.02 0.02 -0.04 3.22 3.25 2griA4 ARG 31 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2griA4 VAL 32 H 0.09 -0.03 -0.16 -0.55 8.24 7.59 2griA4 VAL 32 HA 0.07 0.27 0.82 -0.75 4.13 4.54 2griA4 VAL 32 HB 0.12 0.07 0.16 -0.04 2.12 2.43 2griA4 VAL 32 HG13 0.04 0.02 -0.14 -0.04 0.97 0.85 2griA4 VAL 32 HG23 0.13 -0.01 -0.02 -0.04 0.95 1.01 2griA4 ASP 33 H 0.08 0.31 -0.57 -0.55 8.40 7.67 2griA4 ASP 33 HA 0.12 0.07 0.43 -0.75 4.63 4.49 2griA4 ASP 33 HB2 0.07 0.11 -0.11 -0.04 2.71 2.74 2griA4 ASP 33 HB3 0.06 -0.00 0.02 -0.04 2.70 2.73 2griA4 LYS 34 H 0.06 0.23 -0.06 -0.55 8.42 8.09 2griA4 LYS 34 HA 0.06 0.11 0.38 -0.75 4.32 4.11 2griA4 LYS 34 HB2 0.04 0.06 0.08 -0.04 1.87 2.00 2griA4 LYS 34 HB3 0.04 0.06 0.08 -0.04 1.79 1.93 2griA4 LYS 34 HG2 0.04 0.01 -0.41 -0.04 1.46 1.06 2griA4 LYS 34 HG3 0.03 0.08 -0.05 -0.04 1.46 1.48 2griA4 LYS 34 HD2 0.06 -0.36 -0.13 -0.04 1.69 1.23 2griA4 LYS 34 HD3 0.04 0.11 -0.05 -0.04 1.68 1.74 2griA4 LYS 34 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 2griA4 LYS 34 HE3 0.05 -0.16 -0.04 -0.04 2.99 2.79 2griA4 VAL 35 H 0.09 0.05 -0.96 -0.55 8.24 6.86 2griA4 VAL 35 HA 0.07 0.08 0.43 -0.75 4.13 3.96 2griA4 VAL 35 HB 0.12 0.23 -0.04 -0.04 2.12 2.39 2griA4 VAL 35 HG13 0.09 0.01 -0.05 -0.04 0.97 0.98 2griA4 VAL 35 HG23 0.06 -0.03 -0.01 -0.04 0.95 0.93 2griA4 LEU 36 H 0.12 0.37 -0.39 -0.55 8.37 7.92 2griA4 LEU 36 HA 0.15 0.27 0.75 -0.75 4.35 4.76 2griA4 LEU 36 HB2 0.18 0.04 0.10 -0.04 1.64 1.92 2griA4 LEU 36 HB3 0.22 0.02 -0.08 -0.04 1.64 1.77 2griA4 LEU 36 HG 0.13 0.16 -0.13 -0.04 1.64 1.75 2griA4 LEU 36 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.91 2griA4 LEU 36 HD23 0.14 -0.03 -0.01 -0.04 0.89 0.95 2griA4 ASN 37 H 0.09 -0.08 -0.22 -0.55 8.53 7.77 2griA4 ASN 37 HA 0.10 0.36 0.93 -0.75 4.76 5.39 2griA4 ASN 37 HB2 0.10 -0.03 -0.07 -0.04 2.88 2.84 2griA4 ASN 37 HB3 0.07 -0.08 -0.04 -0.04 2.79 2.71 2griA4 ASN 37 HD21 0.05 -0.09 -0.14 -0.04 7.03 6.81 2griA4 ASN 37 HD22 0.05 0.02 -0.09 -0.04 7.74 7.68 2griA4 GLU 38 H 0.06 0.19 0.09 -0.55 8.60 8.39 2griA4 GLU 38 HA 0.03 0.22 0.92 -0.75 4.29 4.70 2griA4 GLU 38 HB2 0.03 -0.01 -0.00 -0.04 2.09 2.07 2griA4 GLU 38 HB3 0.04 0.08 0.19 -0.04 1.99 2.26 2griA4 GLU 38 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 2griA4 GLU 38 HG3 0.02 0.02 -0.12 -0.04 2.34 2.21 2griA4 LYS 39 H 0.05 0.38 0.17 -0.55 8.42 8.46 2griA4 LYS 39 HA 0.02 0.02 0.37 -0.75 4.32 3.98 2griA4 LYS 39 HB2 0.06 -0.14 0.25 -0.04 1.87 1.99 2griA4 LYS 39 HB3 0.06 0.18 0.01 -0.04 1.79 2.00 2griA4 LYS 39 HG2 0.04 0.05 0.05 -0.04 1.46 1.57 2griA4 LYS 39 HG3 0.03 -0.03 0.10 -0.04 1.46 1.52 2griA4 LYS 39 HD2 0.05 -0.06 0.09 -0.04 1.69 1.73 2griA4 LYS 39 HD3 0.04 0.01 0.05 -0.04 1.68 1.73 2griA4 LYS 39 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 2griA4 LYS 39 HE3 0.04 -0.08 -0.08 -0.04 2.99 2.82 2griA4 CYS 40 H 0.04 -0.01 -0.65 -0.55 8.50 7.32 2griA4 CYS 40 HA -0.08 0.02 0.28 -0.75 4.58 4.04 2griA4 CYS 40 HB2 0.02 -0.02 -0.44 -0.04 2.97 2.48 2griA4 CYS 40 HB3 -0.04 -0.02 0.05 -0.04 2.97 2.93 2griA4 SER 41 H -0.08 0.16 -0.08 -0.55 8.46 7.91 2griA4 SER 41 HA 0.15 0.28 0.86 -0.75 4.49 5.04 2griA4 SER 41 HB2 0.11 -0.16 0.34 -0.04 3.95 4.21 2griA4 SER 41 HB3 0.11 0.22 0.07 -0.04 3.93 4.28 2griA4 VAL 42 H -0.31 0.01 -0.01 -0.55 8.24 7.37 2griA4 VAL 42 HA -0.08 0.28 0.79 -0.75 4.13 4.38 2griA4 VAL 42 HB -0.05 -0.01 -0.07 -0.04 2.12 1.95 2griA4 VAL 42 HG13 -0.14 0.00 0.01 -0.04 0.97 0.80 2griA4 VAL 42 HG23 -0.03 -0.01 -0.28 -0.04 0.95 0.58 2griA4 TYR 43 H 0.06 0.43 0.16 -0.55 8.29 8.39 2griA4 TYR 43 HA -0.01 0.09 0.71 -0.75 4.56 4.61 2griA4 TYR 43 HB2 -0.04 0.00 -0.07 -0.04 3.06 2.90 2griA4 TYR 43 HB3 -0.01 0.00 0.02 -0.04 2.98 2.95 2griA4 TYR 43 HD2 0.00 0.03 -0.12 -0.04 7.15 7.03 2griA4 TYR 43 HE2 0.03 -0.00 -0.07 -0.04 6.85 6.76 2griA4 THR 44 H 0.07 0.12 0.13 -0.55 8.28 8.05 2griA4 THR 44 HA 0.01 0.27 0.59 -0.75 4.39 4.51 2griA4 THR 44 HB -0.03 -0.01 -0.03 -0.04 4.32 4.20 2griA4 THR 44 HG23 -0.16 -0.01 0.03 -0.04 1.22 1.04 2griA4 VAL 45 H 0.04 0.29 0.22 -0.55 8.24 8.24 2griA4 VAL 45 HA 0.06 0.11 0.86 -0.75 4.13 4.40 2griA4 VAL 45 HB -0.44 0.07 -0.13 -0.04 2.12 1.57 2griA4 VAL 45 HG13 -0.17 -0.03 -0.04 -0.04 0.97 0.70 2griA4 VAL 45 HG23 -0.21 0.02 -0.15 -0.04 0.95 0.57 2griA4 GLU 46 H -0.00 0.11 0.03 -0.55 8.60 8.20 2griA4 GLU 46 HA -1.26 0.29 0.56 -0.75 4.29 3.13 2griA4 GLU 46 HB2 -0.30 0.02 0.10 -0.04 2.09 1.87 2griA4 GLU 46 HB3 -0.31 -0.13 -0.07 -0.04 1.99 1.45 2griA4 GLU 46 HG2 -1.42 0.36 0.22 -0.04 2.34 1.46 2griA4 GLU 46 HG3 -0.50 0.03 0.06 -0.04 2.34 1.89 2griA4 SER 47 H -0.41 0.27 0.22 -0.55 8.46 7.98 2griA4 SER 47 HA -0.21 0.17 0.57 -0.75 4.49 4.27 2griA4 SER 47 HB2 -0.12 0.01 0.03 -0.04 3.95 3.83 2griA4 SER 47 HB3 -0.20 0.00 0.10 -0.04 3.93 3.79 2griA4 GLY 48 H -0.21 0.04 -0.09 -0.55 8.43 7.62 2griA4 GLY 48 HA2 -0.11 0.24 0.82 -0.51 4.01 4.45 2griA4 GLY 48 HA3 -0.11 0.00 0.35 -0.51 4.01 3.75 2griA4 THR 49 H -0.21 0.34 -0.44 -0.55 8.28 7.41 2griA4 THR 49 HA -0.18 0.19 0.85 -0.75 4.39 4.51 2griA4 THR 49 HB 0.00 0.06 -0.18 -0.04 4.32 4.17 2griA4 THR 49 HG23 -0.18 -0.00 0.04 -0.04 1.22 1.04 2griA4 GLU 50 H -0.48 0.14 0.17 -0.55 8.60 7.88 2griA4 GLU 50 HA -0.16 0.31 0.93 -0.75 4.29 4.62 2griA4 GLU 50 HB2 -0.17 -0.14 0.09 -0.04 2.09 1.83 2griA4 GLU 50 HB3 -0.13 0.18 0.01 -0.04 1.99 2.00 2griA4 GLU 50 HG2 -0.23 0.06 0.04 -0.04 2.34 2.18 2griA4 GLU 50 HG3 -0.30 -0.29 0.11 -0.04 2.34 1.82 2griA4 VAL 51 H -0.01 0.27 0.13 -0.55 8.24 8.08 2griA4 VAL 51 HA 0.26 0.14 0.29 -0.75 4.13 4.06 2griA4 VAL 51 HB 0.01 0.01 -0.02 -0.04 2.12 2.09 2griA4 VAL 51 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 2griA4 VAL 51 HG23 0.25 0.02 -0.13 -0.04 0.95 1.05 2griA4 THR 52 H -0.21 -0.02 -0.47 -0.55 8.28 7.03 2griA4 THR 52 HA -0.11 0.24 0.70 -0.75 4.39 4.47 2griA4 THR 52 HB -0.09 0.04 0.03 -0.04 4.32 4.26 2griA4 THR 52 HG23 -0.13 -0.00 -0.04 -0.04 1.22 1.01 2griA4 GLU 53 H -0.45 0.06 -0.16 -0.55 8.60 7.51 2griA4 GLU 53 HA -0.20 0.12 0.40 -0.75 4.29 3.85 2griA4 GLU 53 HB2 -0.57 -0.14 0.27 -0.04 2.09 1.61 2griA4 GLU 53 HB3 -0.37 0.08 -0.02 -0.04 1.99 1.64 2griA4 GLU 53 HG2 -0.15 0.07 0.08 -0.04 2.34 2.30 2griA4 GLU 53 HG3 -0.19 -0.02 0.06 -0.04 2.34 2.15 2griA4 PHE 54 H -0.81 0.28 -0.36 -0.55 8.34 6.89 2griA4 PHE 54 HA -0.09 0.11 0.45 -0.75 4.62 4.33 2griA4 PHE 54 HB2 -0.05 0.11 -0.08 -0.04 3.15 3.09 2griA4 PHE 54 HB3 -0.07 0.03 0.02 -0.04 3.06 3.00 2griA4 PHE 54 HD2 -0.03 0.04 -0.07 -0.04 7.28 7.19 2griA4 PHE 54 HE2 -0.04 -0.07 -0.21 -0.04 7.38 7.02 2griA4 PHE 54 HZ -0.40 0.02 -0.30 -0.04 7.32 6.60 2griA4 ALA 55 H -0.07 0.26 -0.56 -0.55 8.40 7.48 2griA4 ALA 55 HA -0.04 0.03 0.41 -0.75 4.34 3.99 2griA4 ALA 55 HB3 -0.07 0.04 0.18 -0.04 1.41 1.51 2griA4 CYS 56 H -0.09 0.29 -0.66 -0.55 8.50 7.51 2griA4 CYS 56 HA -0.13 0.22 0.87 -0.75 4.58 4.78 2griA4 CYS 56 HB2 -0.09 0.02 0.05 -0.04 2.97 2.92 2griA4 CYS 56 HB3 -0.07 -0.00 0.10 -0.04 2.97 2.96 2griA4 VAL 57 H -0.09 0.36 -0.21 -0.55 8.24 7.74 2griA4 VAL 57 HA -0.08 0.20 0.95 -0.75 4.13 4.45 2griA4 VAL 57 HB -0.00 0.00 0.11 -0.04 2.12 2.19 2griA4 VAL 57 HG13 -0.03 0.00 -0.01 -0.04 0.97 0.89 2griA4 VAL 57 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 2griA4 VAL 58 H -0.18 0.56 0.22 -0.55 8.24 8.29 2griA4 VAL 58 HA -0.89 0.16 0.58 -0.75 4.13 3.22 2griA4 VAL 58 HB -0.18 0.02 -0.03 -0.04 2.12 1.89 2griA4 VAL 58 HG13 -0.28 0.01 -0.06 -0.04 0.97 0.60 2griA4 VAL 58 HG23 -0.06 -0.05 -0.02 -0.04 0.95 0.78 2griA4 ALA 59 H -0.29 0.17 -0.10 -0.55 8.40 7.64 2griA4 ALA 59 HA -0.37 0.08 0.35 -0.75 4.34 3.64 2griA4 ALA 59 HB3 -0.70 0.09 0.02 -0.04 1.41 0.78 2griA4 GLU 60 H -0.15 0.06 -0.60 -0.55 8.60 7.36 2griA4 GLU 60 HA -0.03 0.06 0.27 -0.75 4.29 3.84 2griA4 GLU 60 HB2 -0.07 0.06 -0.06 -0.04 2.09 1.98 2griA4 GLU 60 HB3 -0.01 0.02 -0.05 -0.04 1.99 1.92 2griA4 GLU 60 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 2griA4 GLU 60 HG3 -0.05 0.14 0.03 -0.04 2.34 2.42 2griA4 ALA 61 H -0.01 0.30 -0.20 -0.55 8.40 7.95 2griA4 ALA 61 HA 0.09 0.00 0.36 -0.75 4.34 4.04 2griA4 ALA 61 HB3 0.24 0.05 0.05 -0.04 1.41 1.72 2griA4 VAL 62 H 0.07 0.38 -0.36 -0.55 8.24 7.79 2griA4 VAL 62 HA 0.21 0.03 0.30 -0.75 4.13 3.92 2griA4 VAL 62 HB 0.07 0.10 0.08 -0.04 2.12 2.33 2griA4 VAL 62 HG13 0.30 -0.04 -0.08 -0.04 0.97 1.12 2griA4 VAL 62 HG23 0.14 -0.02 0.01 -0.04 0.95 1.05 2griA4 VAL 63 H 0.12 0.43 -0.71 -0.55 8.24 7.54 2griA4 VAL 63 HA 0.25 0.05 0.51 -0.75 4.13 4.18 2griA4 VAL 63 HB 0.07 0.17 0.22 -0.04 2.12 2.54 2griA4 VAL 63 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.82 2griA4 VAL 63 HG23 0.15 -0.01 -0.11 -0.04 0.95 0.94 2griA4 LYS 64 H 0.07 0.40 0.10 -0.55 8.42 8.43 2griA4 LYS 64 HA 0.03 -0.00 0.31 -0.75 4.32 3.90 2griA4 LYS 64 HB2 0.03 -0.02 0.03 -0.04 1.87 1.88 2griA4 LYS 64 HB3 0.03 -0.03 0.09 -0.04 1.79 1.84 2griA4 LYS 64 HG2 0.07 0.15 0.17 -0.04 1.46 1.81 2griA4 LYS 64 HG3 0.05 -0.03 -0.04 -0.04 1.46 1.40 2griA4 LYS 64 HD2 0.04 0.11 -0.03 -0.04 1.69 1.76 2griA4 LYS 64 HD3 0.05 -0.09 -0.25 -0.04 1.68 1.35 2griA4 LYS 64 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2griA4 LYS 64 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2griA4 THR 65 H 0.10 0.47 -0.62 -0.55 8.28 7.69 2griA4 THR 65 HA 0.06 0.02 0.49 -0.75 4.39 4.21 2griA4 THR 65 HB 0.15 0.04 -0.03 -0.04 4.32 4.43 2griA4 THR 65 HG23 0.10 -0.05 -0.04 -0.04 1.22 1.19 2griA4 LEU 66 H 0.12 0.41 -0.39 -0.55 8.37 7.96 2griA4 LEU 66 HA 0.06 0.07 0.87 -0.75 4.35 4.59 2griA4 LEU 66 HB2 0.23 0.37 0.28 -0.04 1.64 2.48 2griA4 LEU 66 HB3 -0.03 -0.19 0.23 -0.04 1.64 1.61 2griA4 LEU 66 HG 0.16 -0.07 -0.06 -0.04 1.64 1.63 2griA4 LEU 66 HD13 0.30 -0.02 -0.21 -0.04 0.93 0.95 2griA4 LEU 66 HD23 0.44 -0.00 0.01 -0.04 0.89 1.30 2griA4 GLN 67 H 0.01 0.30 -0.48 -0.55 8.47 7.76 2griA4 GLN 67 HA -0.06 0.05 0.83 -0.75 4.36 4.42 2griA4 GLN 67 HB2 0.00 0.19 0.00 -0.04 2.15 2.31 2griA4 GLN 67 HB3 -0.02 -0.09 0.17 -0.04 2.02 2.03 2griA4 GLN 67 HG2 -0.05 0.09 -0.18 -0.04 2.40 2.21 2griA4 GLN 67 HG3 0.00 0.06 -0.35 -0.04 2.39 2.06 2griA4 GLN 67 HE21 -0.00 0.03 -0.09 -0.04 6.97 6.88 2griA4 GLN 67 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.55 2griA4 PRO 68 HA -0.00 0.15 0.46 -0.51 4.44 4.54 2griA4 PRO 68 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.23 2griA4 PRO 68 HB3 0.01 0.10 0.09 -0.04 2.02 2.17 2griA4 PRO 68 HG2 -0.02 -0.12 0.00 -0.04 2.03 1.85 2griA4 PRO 68 HG3 0.01 0.09 0.02 -0.04 2.03 2.11 2griA4 PRO 68 HD2 -0.04 0.22 -0.61 -0.04 3.68 3.20 2griA4 PRO 68 HD3 0.00 0.18 -0.00 -0.04 3.65 3.79 2griA4 VAL 69 H -0.04 0.16 -0.17 -0.55 8.24 7.64 2griA4 VAL 69 HA -0.03 0.20 0.60 -0.75 4.13 4.15 2griA4 VAL 69 HB -0.02 -0.09 0.15 -0.04 2.12 2.12 2griA4 VAL 69 HG13 -0.01 0.07 -0.04 -0.04 0.97 0.96 2griA4 VAL 69 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.88 2griA4 SER 70 H -0.05 0.35 -0.08 -0.55 8.46 8.14 2griA4 SER 70 HA -0.11 0.07 0.43 -0.75 4.49 4.13 2griA4 SER 70 HB2 -0.08 -0.00 0.00 -0.04 3.95 3.82 2griA4 SER 70 HB3 -0.12 0.11 0.13 -0.04 3.93 4.00 2griA4 ASP 71 H -0.04 0.10 -0.46 -0.55 8.40 7.45 2griA4 ASP 71 HA -0.03 0.09 0.32 -0.75 4.63 4.25 2griA4 ASP 71 HB2 -0.02 0.02 -0.04 -0.04 2.71 2.63 2griA4 ASP 71 HB3 -0.02 0.06 0.05 -0.04 2.70 2.75 2griA4 LEU 72 H -0.04 0.44 -0.47 -0.55 8.37 7.76 2griA4 LEU 72 HA -0.02 0.18 0.74 -0.75 4.35 4.50 2griA4 LEU 72 HB2 -0.03 0.12 0.16 -0.04 1.64 1.84 2griA4 LEU 72 HB3 -0.02 -0.01 -0.00 -0.04 1.64 1.57 2griA4 LEU 72 HG -0.02 -0.06 -0.08 -0.04 1.64 1.44 2griA4 LEU 72 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 2griA4 LEU 72 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2griA4 LEU 73 H -0.06 0.22 0.09 -0.55 8.37 8.07 2griA4 LEU 73 HA -0.04 -0.03 0.43 -0.75 4.35 3.95 2griA4 LEU 73 HB2 -0.14 0.07 0.15 -0.04 1.64 1.68 2griA4 LEU 73 HB3 -0.14 -0.01 0.11 -0.04 1.64 1.55 2griA4 LEU 73 HG -0.10 -0.01 0.03 -0.04 1.64 1.52 2griA4 LEU 73 HD13 -0.25 0.00 -0.03 -0.04 0.93 0.61 2griA4 LEU 73 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 2griA4 THR 74 H -0.06 0.46 -0.30 -0.55 8.28 7.83 2griA4 THR 74 HA -0.04 0.10 0.26 -0.75 4.39 3.96 2griA4 THR 74 HB -0.03 0.08 -0.10 -0.04 4.32 4.22 2griA4 THR 74 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 2griA4 ASN 75 H -0.03 0.22 -0.48 -0.55 8.53 7.70 2griA4 ASN 75 HA -0.01 0.07 0.47 -0.75 4.76 4.54 2griA4 ASN 75 HB2 -0.01 -0.04 0.14 -0.04 2.88 2.92 2griA4 ASN 75 HB3 -0.02 0.08 0.27 -0.04 2.79 3.09 2griA4 ASN 75 HD21 -0.01 -0.00 0.19 -0.04 7.03 7.16 2griA4 ASN 75 HD22 -0.01 -0.10 -0.05 -0.04 7.74 7.54 2griA4 MET 76 H -0.01 0.21 -0.36 -0.55 8.47 7.76 2griA4 MET 76 HA -0.00 0.17 0.79 -0.75 4.52 4.73 2griA4 MET 76 HB2 -0.00 -0.06 0.08 -0.04 2.15 2.13 2griA4 MET 76 HB3 0.00 -0.03 0.09 -0.04 2.03 2.06 2griA4 MET 76 HG2 -0.00 0.02 -0.08 -0.04 2.63 2.53 2griA4 MET 76 HG3 -0.01 0.25 -0.01 -0.04 2.56 2.75 2griA4 MET 76 HE3 -0.01 0.00 -0.25 -0.04 2.10 1.80 2griA4 GLY 77 H -0.01 0.29 -0.14 -0.55 8.43 8.03 2griA4 GLY 77 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 2griA4 GLY 77 HA3 0.01 0.16 0.78 -0.51 4.01 4.45 2griA4 ILE 78 H 0.01 0.09 0.05 -0.55 8.25 7.84 2griA4 ILE 78 HA 0.08 0.03 0.45 -0.75 4.18 3.99 2griA4 ILE 78 HB -0.03 -0.07 0.22 -0.04 1.89 1.97 2griA4 ILE 78 HG12 0.14 0.08 0.04 -0.04 1.49 1.70 2griA4 ILE 78 HG13 0.05 0.01 0.05 -0.04 1.21 1.27 2griA4 ILE 78 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.68 2griA4 ILE 78 HD13 0.09 -0.01 0.06 -0.04 0.88 0.97 2griA4 ASP 79 H 0.04 0.20 0.26 -0.55 8.40 8.36 2griA4 ASP 79 HA -0.10 0.11 0.70 -0.75 4.63 4.59 2griA4 ASP 79 HB2 0.04 0.19 0.17 -0.04 2.71 3.06 2griA4 ASP 79 HB3 0.03 -0.23 0.02 -0.04 2.70 2.48 2griA4 LEU 80 H -0.18 0.18 0.19 -0.55 8.37 8.01 2griA4 LEU 80 HA -0.72 0.23 0.70 -0.75 4.35 3.81 2griA4 LEU 80 HB2 -0.26 -0.04 0.14 -0.04 1.64 1.43 2griA4 LEU 80 HB3 -0.16 0.02 -0.01 -0.04 1.64 1.45 2griA4 LEU 80 HG -0.21 -0.00 0.10 -0.04 1.64 1.49 2griA4 LEU 80 HD13 -0.11 0.03 0.02 -0.04 0.93 0.83 2griA4 LEU 80 HD23 -0.78 0.02 0.05 -0.04 0.89 0.13 2griA4 ASP 81 H -0.07 0.04 0.04 -0.55 8.40 7.87 2griA4 ASP 81 HA 0.00 0.18 0.50 -0.75 4.63 4.57 2griA4 ASP 81 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.70 2griA4 ASP 81 HB3 0.01 0.07 -0.08 -0.04 2.70 2.67 2griA4 GLU 82 H 0.05 -0.00 -0.45 -0.55 8.60 7.65 2griA4 GLU 82 HA 0.10 0.19 0.47 -0.75 4.29 4.30 2griA4 GLU 82 HB2 0.14 0.09 -0.02 -0.04 2.09 2.26 2griA4 GLU 82 HB3 0.10 -0.06 0.00 -0.04 1.99 2.00 2griA4 GLU 82 HG2 0.33 0.11 -0.06 -0.04 2.34 2.69 2griA4 GLU 82 HG3 0.40 0.03 -0.31 -0.04 2.34 2.41 2griA4 TRP 83 H 0.34 0.11 -0.39 -0.55 7.97 7.48 2griA4 TRP 83 HA 0.16 0.05 0.27 -0.75 4.62 4.34 2griA4 TRP 83 HB2 0.04 0.16 0.07 -0.04 3.23 3.46 2griA4 TRP 83 HB3 0.04 0.04 -0.08 -0.04 3.23 3.19 2griA4 TRP 83 HD1 0.12 -0.13 -0.04 -0.04 7.22 7.12 2griA4 TRP 83 HE1 0.09 -0.07 -0.01 -0.04 10.20 10.17 2griA4 TRP 83 HE3 0.10 0.06 -0.16 -0.04 7.59 7.55 2griA4 TRP 83 HZ2 0.08 -0.04 -0.10 -0.04 7.44 7.34 2griA4 TRP 83 HZ3 0.11 0.14 -0.00 -0.04 7.13 7.33 2griA4 TRP 83 HH2 0.09 -0.10 -0.08 -0.04 7.19 7.06 2griA4 SER 84 H 0.17 0.13 -0.61 -0.55 8.46 7.60 2griA4 SER 84 HA -0.02 0.09 0.42 -0.75 4.49 4.23 2griA4 SER 84 HB2 0.01 -0.02 0.04 -0.04 3.95 3.93 2griA4 SER 84 HB3 0.06 0.00 0.02 -0.04 3.93 3.97 2griA4 VAL 85 H 0.09 0.16 -0.52 -0.55 8.24 7.42 2griA4 VAL 85 HA 0.00 0.19 0.86 -0.75 4.13 4.43 2griA4 VAL 85 HB 0.03 -0.04 0.19 -0.04 2.12 2.26 2griA4 VAL 85 HG13 0.02 -0.03 -0.13 -0.04 0.97 0.78 2griA4 VAL 85 HG23 0.06 0.06 0.07 -0.04 0.95 1.09 2griA4 ALA 86 H 0.03 0.18 -0.39 -0.55 8.40 7.67 2griA4 ALA 86 HA 0.08 0.15 0.85 -0.75 4.34 4.67 2griA4 ALA 86 HB3 0.21 0.00 -0.03 -0.04 1.41 1.55 2griA4 THR 87 H 0.06 0.17 0.05 -0.55 8.28 8.01 2griA4 THR 87 HA -0.13 0.18 0.91 -0.75 4.39 4.59 2griA4 THR 87 HB -0.28 0.03 0.13 -0.04 4.32 4.17 2griA4 THR 87 HG23 -0.41 -0.00 -0.12 -0.04 1.22 0.64 2griA4 PHE 88 H 0.01 0.24 0.02 -0.55 8.34 8.05 2griA4 PHE 88 HA -0.26 0.18 0.68 -0.75 4.62 4.47 2griA4 PHE 88 HB2 -0.17 0.04 0.18 -0.04 3.15 3.16 2griA4 PHE 88 HB3 -0.15 -0.03 -0.05 -0.04 3.06 2.79 2griA4 PHE 88 HD2 -0.15 -0.10 -0.29 -0.04 7.28 6.70 2griA4 PHE 88 HE2 -0.27 -0.02 -0.08 -0.04 7.38 6.96 2griA4 PHE 88 HZ -0.79 -0.03 -0.05 -0.04 7.32 6.40 2griA4 TYR 89 H -0.24 0.44 0.14 -0.55 8.29 8.07 2griA4 TYR 89 HA -0.14 0.01 0.72 -0.75 4.56 4.39 2griA4 TYR 89 HB2 -0.30 0.15 0.14 -0.04 3.06 3.01 2griA4 TYR 89 HB3 -0.30 -0.06 0.05 -0.04 2.98 2.63 2griA4 TYR 89 HD2 -0.15 0.11 -0.17 -0.04 7.15 6.89 2griA4 TYR 89 HE2 -0.01 0.05 -0.12 -0.04 6.85 6.73 2griA4 LEU 90 H -0.10 0.07 0.20 -0.55 8.37 8.00 2griA4 LEU 90 HA -0.04 0.28 0.72 -0.75 4.35 4.57 2griA4 LEU 90 HB2 -0.03 -0.07 0.11 -0.04 1.64 1.61 2griA4 LEU 90 HB3 0.02 -0.01 0.14 -0.04 1.64 1.75 2griA4 LEU 90 HG 0.16 -0.01 0.01 -0.04 1.64 1.76 2griA4 LEU 90 HD13 0.07 -0.00 -0.17 -0.04 0.93 0.78 2griA4 LEU 90 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 2griA4 PHE 91 H 0.05 0.18 0.41 -0.55 8.34 8.43 2griA4 PHE 91 HA -0.02 0.11 0.42 -0.75 4.62 4.38 2griA4 PHE 91 HB2 -0.13 0.09 -0.25 -0.04 3.15 2.82 2griA4 PHE 91 HB3 0.04 -0.00 0.04 -0.04 3.06 3.09 2griA4 PHE 91 HD2 -0.19 -0.10 -0.28 -0.04 7.28 6.68 2griA4 PHE 91 HE2 -0.19 0.10 -0.20 -0.04 7.38 7.04 2griA4 PHE 91 HZ -0.09 -0.04 0.05 -0.04 7.32 7.20 2griA4 ASP 92 H 0.34 0.11 0.29 -0.55 8.40 8.60 2griA4 ASP 92 HA -0.06 0.28 0.94 -0.75 4.63 5.04 2griA4 ASP 92 HB2 0.05 0.16 0.11 -0.04 2.71 2.99 2griA4 ASP 92 HB3 0.04 -0.24 0.18 -0.04 2.70 2.63 2griA4 ASP 93 H 0.01 0.19 0.16 -0.55 8.40 8.22 2griA4 ASP 93 HA 0.24 0.20 0.53 -0.75 4.63 4.85 2griA4 ASP 93 HB2 0.10 0.08 0.13 -0.04 2.71 2.98 2griA4 ASP 93 HB3 0.06 -0.00 0.11 -0.04 2.70 2.83 2griA4 ALA 94 H 0.06 -0.07 -0.28 -0.55 8.40 7.56 2griA4 ALA 94 HA 0.02 0.27 0.75 -0.75 4.34 4.64 2griA4 ALA 94 HB3 0.02 0.00 0.02 -0.04 1.41 1.41 2griA4 GLY 95 H 0.05 0.20 -0.41 -0.55 8.43 7.73 2griA4 GLY 95 HA2 -0.28 0.08 0.29 -0.51 4.01 3.60 2griA4 GLY 95 HA3 -0.12 0.15 0.47 -0.51 4.01 4.00 2griA4 GLU 96 H 0.20 -0.11 -0.04 -0.55 8.60 8.11 2griA4 GLU 96 HA 0.34 0.29 0.85 -0.75 4.29 5.02 2griA4 GLU 96 HB2 0.06 0.02 -0.02 -0.04 2.09 2.11 2griA4 GLU 96 HB3 0.08 0.16 -0.24 -0.04 1.99 1.96 2griA4 GLU 96 HG2 0.06 -0.16 -0.15 -0.04 2.34 2.04 2griA4 GLU 96 HG3 0.03 -0.06 -0.36 -0.04 2.34 1.91 2griA4 GLU 97 H -0.00 0.20 0.08 -0.55 8.60 8.33 2griA4 GLU 97 HA -0.14 0.15 0.46 -0.75 4.29 4.00 2griA4 GLU 97 HB2 -0.14 -0.01 0.19 -0.04 2.09 2.09 2griA4 GLU 97 HB3 -0.06 -0.06 0.16 -0.04 1.99 1.99 2griA4 GLU 97 HG2 -0.16 -0.07 -0.02 -0.04 2.34 2.06 2griA4 GLU 97 HG3 -0.51 0.35 -0.06 -0.04 2.34 2.08 2griA4 ASN 98 H 0.01 0.33 0.11 -0.55 8.53 8.43 2griA4 ASN 98 HA -0.17 0.21 0.85 -0.75 4.76 4.89 2griA4 ASN 98 HB2 -0.07 -0.05 -0.08 -0.04 2.88 2.64 2griA4 ASN 98 HB3 -0.24 -0.03 -0.01 -0.04 2.79 2.47 2griA4 ASN 98 HD21 -0.16 0.04 -0.05 -0.04 7.03 6.82 2griA4 ASN 98 HD22 -0.31 -0.01 -0.03 -0.04 7.74 7.35 2griA4 PHE 99 H -0.91 0.16 0.01 -0.55 8.34 7.05 2griA4 PHE 99 HA -0.01 0.28 0.89 -0.75 4.62 5.02 2griA4 PHE 99 HB2 -0.07 0.08 0.11 -0.04 3.15 3.22 2griA4 PHE 99 HB3 0.13 -0.02 -0.09 -0.04 3.06 3.03 2griA4 PHE 99 HD2 0.11 -0.02 -0.06 -0.04 7.28 7.26 2griA4 PHE 99 HE2 0.03 -0.00 -0.00 -0.04 7.38 7.37 2griA4 PHE 99 HZ 0.02 0.03 0.01 -0.04 7.32 7.35 2griA4 SER 100 H -0.03 0.13 -0.20 -0.55 8.46 7.82 2griA4 SER 100 HA 0.04 0.13 0.51 -0.75 4.49 4.43 2griA4 SER 100 HB2 -0.05 -0.05 0.09 -0.04 3.95 3.91 2griA4 SER 100 HB3 -0.02 0.03 0.13 -0.04 3.93 4.02 2griA4 SER 101 H 0.05 0.07 0.18 -0.55 8.46 8.21 2griA4 SER 101 HA 0.15 0.13 0.43 -0.75 4.49 4.44 2griA4 SER 101 HB2 0.03 -0.07 0.20 -0.04 3.95 4.07 2griA4 SER 101 HB3 0.02 0.03 0.01 -0.04 3.93 3.94 2griA4 ARG 102 H -0.02 -0.10 -0.37 -0.55 8.46 7.42 2griA4 ARG 102 HA -0.02 0.26 0.96 -0.75 4.34 4.79 2griA4 ARG 102 HB2 -0.09 0.11 0.15 -0.04 1.90 2.03 2griA4 ARG 102 HB3 -0.04 -0.05 -0.11 -0.04 1.80 1.55 2griA4 ARG 102 HG2 -0.14 -0.16 -0.07 -0.04 1.67 1.25 2griA4 ARG 102 HG3 -0.43 0.04 -0.33 -0.04 1.67 0.90 2griA4 ARG 102 HD2 -0.30 0.07 -0.09 -0.04 3.22 2.87 2griA4 ARG 102 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.13 2griA4 MET 103 H -0.12 0.46 0.31 -0.55 8.47 8.58 2griA4 MET 103 HA -0.15 0.20 0.77 -0.75 4.52 4.58 2griA4 MET 103 HB2 -0.01 0.02 -0.31 -0.04 2.15 1.81 2griA4 MET 103 HB3 0.02 -0.05 -0.11 -0.04 2.03 1.85 2griA4 MET 103 HG2 0.03 -0.07 0.19 -0.04 2.63 2.74 2griA4 MET 103 HG3 -0.00 0.14 0.24 -0.04 2.56 2.90 2griA4 MET 103 HE3 0.28 -0.01 -0.06 -0.04 2.10 2.27 2griA4 TYR 104 H 0.02 0.71 0.34 -0.55 8.29 8.81 2griA4 TYR 104 HA 0.13 0.05 0.90 -0.75 4.56 4.89 2griA4 TYR 104 HB2 0.03 -0.04 -0.07 -0.04 3.06 2.94 2griA4 TYR 104 HB3 -0.16 0.02 -0.11 -0.04 2.98 2.69 2griA4 TYR 104 HD2 0.17 0.01 -0.30 -0.04 7.15 6.99 2griA4 TYR 104 HE2 0.09 0.10 -0.09 -0.04 6.85 6.92 2griA4 CYS 105 H 0.18 0.04 0.10 -0.55 8.50 8.28 2griA4 CYS 105 HA -0.13 0.49 1.00 -0.75 4.58 5.18 2griA4 CYS 105 HB2 -0.21 0.06 -0.04 -0.04 2.97 2.74 2griA4 CYS 105 HB3 0.04 -0.01 -0.12 -0.04 2.97 2.85 2griA4 SER 106 H -0.37 0.54 0.16 -0.55 8.46 8.25 2griA4 SER 106 HA -0.33 0.10 0.81 -0.75 4.49 4.32 2griA4 SER 106 HB2 -1.18 -0.01 0.02 -0.04 3.95 2.74 2griA4 SER 106 HB3 -0.80 -0.04 0.03 -0.04 3.93 3.09 2griA4 PHE 107 H -0.21 0.13 0.18 -0.55 8.34 7.88 2griA4 PHE 107 HA -0.07 0.13 0.49 -0.75 4.62 4.42 2griA4 PHE 107 HB2 0.07 0.00 0.13 -0.04 3.15 3.31 2griA4 PHE 107 HB3 0.01 0.02 0.12 -0.04 3.06 3.16 2griA4 PHE 107 HD2 0.16 0.04 -0.15 -0.04 7.28 7.28 2griA4 PHE 107 HE2 0.10 -0.00 -0.04 -0.04 7.38 7.39 2griA4 PHE 107 HZ 0.04 -0.00 -0.03 -0.04 7.32 7.29 2griA4 TYR 108 H -0.42 -0.06 -0.39 -0.55 8.29 6.87 2griA4 TYR 108 HA 0.02 0.21 0.89 -0.75 4.56 4.92 2griA4 TYR 108 HB2 -0.12 0.07 0.05 -0.04 3.06 3.02 2griA4 TYR 108 HB3 -0.16 -0.08 -0.04 -0.04 2.98 2.65 2griA4 TYR 108 HD2 -0.66 0.04 -0.06 -0.04 7.15 6.43 2griA4 TYR 108 HE2 -0.17 -0.00 -0.03 -0.04 6.85 6.61 2griA4 PRO 109 HA -1.94 0.08 0.38 -0.51 4.44 2.45 2griA4 PRO 109 HB2 -0.29 -0.06 -0.07 -0.04 2.28 1.83 2griA4 PRO 109 HB3 -0.65 0.01 0.06 -0.04 2.02 1.40 2griA4 PRO 109 HG2 -0.09 0.03 -0.09 -0.04 2.03 1.85 2griA4 PRO 109 HG3 -0.10 0.05 0.01 -0.04 2.03 1.95 2griA4 PRO 109 HD2 0.04 0.06 0.17 -0.04 3.68 3.91 2griA4 PRO 109 HD3 -0.10 0.17 0.17 -0.04 3.65 3.85 2griA4 PRO 110 HA 0.35 0.14 0.43 -0.51 4.44 4.86 2griA4 PRO 110 HB2 0.08 0.01 0.02 -0.04 2.28 2.35 2griA4 PRO 110 HB3 -0.21 0.08 0.11 -0.04 2.02 1.95 2griA4 PRO 110 HG2 -0.06 -0.24 0.18 -0.04 2.03 1.86 2griA4 PRO 110 HG3 -0.13 0.06 0.11 -0.04 2.03 2.03 2griA4 PRO 110 HD2 -0.29 0.12 0.20 -0.04 3.68 3.66 2griA4 PRO 110 HD3 -0.31 0.18 0.18 -0.04 3.65 3.66 2griA4 ASP 111 H -0.04 0.00 0.00 -0.55 8.40 7.81 2griA4 ASP 111 HA 0.02 0.12 0.30 -0.75 4.63 4.32 2griA4 ASP 111 HB2 0.05 -0.05 -0.45 -0.04 2.71 2.22 2griA4 ASP 111 HB3 0.02 -0.05 -0.11 -0.04 2.70 2.51 2griA4 GLU 112 H -0.01 -0.03 0.06 -0.55 8.60 8.07 2griA4 GLU 112 HA 0.00 0.12 0.19 -0.75 4.29 3.85 2griA4 GLU 112 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 2griA4 GLU 112 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 2griA4 GLU 112 HG2 0.00 0.04 0.05 -0.04 2.34 2.39 2griA4 GLU 112 HG3 0.00 0.01 0.03 -0.04 2.34 2.34