============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 7 1.040 43.091 -8.224 58.449 -99.200 -91.000 TRP6 7 1.020 42.533 -6.164 57.434 -99.200 -91.000 TYR 8 0.840 42.782 -12.992 65.367 -99.200 -91.000 HIS 17 0.900 39.834 1.199 66.757 -99.200 -91.000 TRP 31 1.040 50.063 -8.087 66.941 -99.200 -91.000 TRP6 31 1.020 49.240 -5.969 67.603 -99.200 -91.000 PHE 40 1.000 51.341 -3.989 71.839 -99.200 -91.000 HIS 43 0.900 55.097 -9.368 76.566 -99.200 -91.000 HIS 44 0.900 53.465 -3.118 75.295 -99.200 -91.000 HIS 46 0.900 50.581 1.393 79.119 -99.200 -91.000 TYR 62 0.840 41.382 -1.877 62.231 -99.200 -91.000 TYR 76 0.840 56.104 -3.352 67.892 -99.200 -91.000 HIS 81 0.900 65.670 -10.744 64.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z0rI1 PRO 3 HA -0.01 -0.06 0.14 -0.51 4.44 4.00 2z0rI1 PRO 3 HB2 -0.03 -0.03 0.08 -0.04 2.28 2.26 2z0rI1 PRO 3 HB3 -0.05 0.03 -0.04 -0.04 2.02 1.93 2z0rI1 PRO 3 HG2 -0.02 0.01 0.00 -0.04 2.03 1.98 2z0rI1 PRO 3 HG3 -0.02 0.02 0.01 -0.04 2.03 1.99 2z0rI1 PRO 3 HD2 -0.00 -0.01 -0.00 -0.04 3.68 3.62 2z0rI1 PRO 3 HD3 -0.00 -0.00 -0.00 -0.04 3.65 3.60 2z0rI1 ASP 4 H 0.02 0.12 0.05 -0.55 8.40 8.05 2z0rI1 ASP 4 HA 0.04 0.11 0.63 -0.75 4.63 4.66 2z0rI1 ASP 4 HB2 0.03 0.05 0.08 -0.04 2.71 2.84 2z0rI1 ASP 4 HB3 0.04 0.00 0.19 -0.04 2.70 2.89 2z0rI1 LEU 5 H 0.10 0.24 0.12 -0.55 8.37 8.28 2z0rI1 LEU 5 HA 0.21 0.20 0.77 -0.75 4.35 4.78 2z0rI1 LEU 5 HB2 0.18 0.01 0.03 -0.04 1.64 1.83 2z0rI1 LEU 5 HB3 0.44 0.03 0.09 -0.04 1.64 2.15 2z0rI1 LEU 5 HG -0.02 0.01 -0.45 -0.04 1.64 1.14 2z0rI1 LEU 5 HD13 -0.17 0.00 -0.12 -0.04 0.93 0.60 2z0rI1 LEU 5 HD23 -0.26 0.02 -0.19 -0.04 0.89 0.41 2z0rI1 SER 6 H 0.12 0.03 -0.25 -0.55 8.46 7.81 2z0rI1 SER 6 HA 0.07 0.20 0.61 -0.75 4.49 4.62 2z0rI1 SER 6 HB2 0.02 0.05 0.06 -0.04 3.95 4.04 2z0rI1 SER 6 HB3 0.05 -0.03 0.02 -0.04 3.93 3.93 2z0rI1 GLY 7 H 0.13 -0.02 -0.24 -0.55 8.43 7.76 2z0rI1 GLY 7 HA2 0.03 0.13 0.59 -0.51 4.01 4.25 2z0rI1 GLY 7 HA3 0.10 -0.02 0.32 -0.51 4.01 3.89 2z0rI1 THR 8 H 0.09 0.02 0.10 -0.55 8.28 7.93 2z0rI1 THR 8 HA -0.14 0.25 0.47 -0.75 4.39 4.22 2z0rI1 THR 8 HB 0.01 -0.05 0.01 -0.04 4.32 4.25 2z0rI1 THR 8 HG23 -0.63 -0.01 -0.42 -0.04 1.22 0.12 2z0rI1 TRP 9 H -0.08 0.46 0.20 -0.55 7.97 8.01 2z0rI1 TRP 9 HA -0.05 0.20 0.79 -0.75 4.62 4.81 2z0rI1 TRP 9 HB2 -0.19 -0.04 0.16 -0.04 3.23 3.12 2z0rI1 TRP 9 HB3 -0.19 -0.01 -0.05 -0.04 3.23 2.95 2z0rI1 TRP 9 HD1 -0.03 0.04 -0.55 -0.04 7.22 6.64 2z0rI1 TRP 9 HE1 -0.02 0.32 0.02 -0.04 10.20 10.48 2z0rI1 TRP 9 HE3 -0.09 -0.04 -0.04 -0.04 7.59 7.38 2z0rI1 TRP 9 HZ2 -0.00 -0.00 -0.05 -0.04 7.44 7.35 2z0rI1 TRP 9 HZ3 0.15 0.04 -0.05 -0.04 7.13 7.23 2z0rI1 TRP 9 HH2 0.03 -0.01 -0.09 -0.04 7.19 7.08 2z0rI1 TYR 10 H 0.32 0.53 0.24 -0.55 8.29 8.83 2z0rI1 TYR 10 HA 0.09 0.27 0.93 -0.75 4.56 5.10 2z0rI1 TYR 10 HB2 0.19 -0.01 -0.01 -0.04 3.06 3.20 2z0rI1 TYR 10 HB3 0.09 0.01 -0.11 -0.04 2.98 2.93 2z0rI1 TYR 10 HD2 0.09 0.18 -0.34 -0.04 7.15 7.03 2z0rI1 TYR 10 HE2 0.06 0.11 -0.15 -0.04 6.85 6.82 2z0rI1 VAL 11 H 0.09 0.64 0.32 -0.55 8.24 8.75 2z0rI1 VAL 11 HA 0.26 0.19 1.06 -0.75 4.13 4.89 2z0rI1 VAL 11 HB -0.04 0.05 0.18 -0.04 2.12 2.27 2z0rI1 VAL 11 HG13 -0.60 0.01 -0.18 -0.04 0.97 0.16 2z0rI1 VAL 11 HG23 -0.08 0.02 -0.14 -0.04 0.95 0.72 2z0rI1 LEU 12 H 0.22 0.15 0.23 -0.55 8.37 8.42 2z0rI1 LEU 12 HA 0.10 0.28 0.90 -0.75 4.35 4.88 2z0rI1 LEU 12 HB2 0.21 -0.10 0.17 -0.04 1.64 1.88 2z0rI1 LEU 12 HB3 0.14 0.10 -0.07 -0.04 1.64 1.78 2z0rI1 LEU 12 HG 0.09 0.08 -0.09 -0.04 1.64 1.69 2z0rI1 LEU 12 HD13 -0.09 0.01 -0.25 -0.04 0.93 0.56 2z0rI1 LEU 12 HD23 0.21 -0.02 -0.06 -0.04 0.89 0.98 2z0rI1 GLU 13 H 0.09 1.00 0.39 -0.55 8.60 9.54 2z0rI1 GLU 13 HA 0.16 0.29 0.85 -0.75 4.29 4.84 2z0rI1 GLU 13 HB2 0.15 -0.17 -0.31 -0.04 2.09 1.73 2z0rI1 GLU 13 HB3 0.08 0.04 -0.06 -0.04 1.99 2.00 2z0rI1 GLU 13 HG2 0.03 0.24 -0.12 -0.04 2.34 2.44 2z0rI1 GLU 13 HG3 0.12 0.03 -0.00 -0.04 2.34 2.44 2z0rI1 GLY 14 H 0.02 0.33 0.04 -0.55 8.43 8.27 2z0rI1 GLY 14 HA2 0.02 0.27 0.81 -0.51 4.01 4.59 2z0rI1 GLY 14 HA3 0.01 -0.08 0.37 -0.51 4.01 3.80 2z0rI1 ASP 15 H -0.01 0.06 0.14 -0.55 8.40 8.04 2z0rI1 ASP 15 HA 0.00 0.07 0.44 -0.75 4.63 4.39 2z0rI1 ASP 15 HB2 -0.01 -0.04 0.11 -0.04 2.71 2.73 2z0rI1 ASP 15 HB3 -0.01 0.07 0.10 -0.04 2.70 2.82 2z0rI1 PRO 16 HA 0.00 0.03 0.43 -0.51 4.44 4.39 2z0rI1 PRO 16 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 2z0rI1 PRO 16 HB3 0.01 0.00 0.07 -0.04 2.02 2.07 2z0rI1 PRO 16 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2z0rI1 PRO 16 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2z0rI1 PRO 16 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 2z0rI1 PRO 16 HD3 0.00 0.14 0.21 -0.04 3.65 3.96 2z0rI1 GLY 17 H -0.03 0.12 0.13 -0.55 8.43 8.10 2z0rI1 GLY 17 HA2 -0.13 -0.01 0.31 -0.51 4.01 3.67 2z0rI1 GLY 17 HA3 -0.08 0.08 0.42 -0.51 4.01 3.92 2z0rI1 GLU 18 H -0.15 0.48 -0.43 -0.55 8.60 7.96 2z0rI1 GLU 18 HA -0.17 0.12 0.74 -0.75 4.29 4.23 2z0rI1 GLU 18 HB2 -0.05 -0.13 0.11 -0.04 2.09 1.98 2z0rI1 GLU 18 HB3 -0.04 0.05 0.02 -0.04 1.99 1.98 2z0rI1 GLU 18 HG2 -0.05 0.03 -0.10 -0.04 2.34 2.18 2z0rI1 GLU 18 HG3 -0.05 0.14 -0.26 -0.04 2.34 2.13 2z0rI1 HIS 19 H -0.05 0.18 0.17 -0.55 8.41 8.16 2z0rI1 HIS 19 HA 0.08 0.30 0.99 -0.75 4.63 5.25 2z0rI1 HIS 19 HB2 0.04 0.02 -0.04 -0.04 3.26 3.24 2z0rI1 HIS 19 HB3 0.09 -0.01 0.09 -0.04 3.20 3.33 2z0rI1 HIS 19 HD2 -0.00 0.10 -0.12 -0.04 6.97 6.90 2z0rI1 HIS 19 HE1 0.19 -0.10 -0.12 -0.04 7.75 7.68 2z0rI1 LEU 20 H 0.20 0.18 0.16 -0.55 8.37 8.37 2z0rI1 LEU 20 HA 0.09 0.17 0.85 -0.75 4.35 4.70 2z0rI1 LEU 20 HB2 0.12 0.05 -0.02 -0.04 1.64 1.74 2z0rI1 LEU 20 HB3 0.13 -0.08 0.14 -0.04 1.64 1.78 2z0rI1 LEU 20 HG 0.07 -0.01 -0.33 -0.04 1.64 1.32 2z0rI1 LEU 20 HD13 0.07 -0.01 0.02 -0.04 0.93 0.98 2z0rI1 LEU 20 HD23 0.20 -0.02 -0.09 -0.04 0.89 0.94 2z0rI1 VAL 21 H 0.05 0.25 0.17 -0.55 8.24 8.16 2z0rI1 VAL 21 HA 0.01 0.35 1.01 -0.75 4.13 4.74 2z0rI1 VAL 21 HB 0.02 -0.05 0.05 -0.04 2.12 2.11 2z0rI1 VAL 21 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 2z0rI1 VAL 21 HG23 0.04 0.01 -0.26 -0.04 0.95 0.70 2z0rI1 VAL 22 H -0.03 0.87 0.36 -0.55 8.24 8.89 2z0rI1 VAL 22 HA -0.00 0.18 1.01 -0.75 4.13 4.56 2z0rI1 VAL 22 HB -0.08 -0.03 -0.01 -0.04 2.12 1.96 2z0rI1 VAL 22 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.74 2z0rI1 VAL 22 HG23 -0.02 0.01 -0.27 -0.04 0.95 0.63 2z0rI1 GLU 23 H -0.01 0.19 0.13 -0.55 8.60 8.37 2z0rI1 GLU 23 HA -0.02 0.40 1.14 -0.75 4.29 5.06 2z0rI1 GLU 23 HB2 -0.00 -0.03 0.20 -0.04 2.09 2.22 2z0rI1 GLU 23 HB3 -0.01 0.01 0.05 -0.04 1.99 1.99 2z0rI1 GLU 23 HG2 -0.01 0.02 -0.15 -0.04 2.34 2.16 2z0rI1 GLU 23 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.28 2z0rI1 ALA 24 H -0.03 0.60 0.31 -0.55 8.40 8.74 2z0rI1 ALA 24 HA -0.01 0.07 0.56 -0.75 4.34 4.21 2z0rI1 ALA 24 HB3 -0.03 0.02 -0.08 -0.04 1.41 1.29 2z0rI1 LEU 25 H -0.01 0.17 0.13 -0.55 8.37 8.12 2z0rI1 LEU 25 HA -0.01 0.04 0.31 -0.75 4.35 3.93 2z0rI1 LEU 25 HB2 -0.03 0.18 -0.13 -0.04 1.64 1.61 2z0rI1 LEU 25 HB3 -0.02 0.02 0.13 -0.04 1.64 1.73 2z0rI1 LEU 25 HG -0.02 -0.07 -0.24 -0.04 1.64 1.28 2z0rI1 LEU 25 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.77 2z0rI1 LEU 25 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 2z0rI1 GLY 26 H -0.01 -0.02 -0.47 -0.55 8.43 7.38 2z0rI1 GLY 26 HA2 -0.01 -0.01 0.21 -0.51 4.01 3.68 2z0rI1 GLY 26 HA3 -0.01 0.06 0.36 -0.51 4.01 3.91 2z0rI1 GLU 27 H -0.02 0.35 -0.10 -0.55 8.60 8.29 2z0rI1 GLU 27 HA -0.02 0.09 0.47 -0.75 4.29 4.07 2z0rI1 GLU 27 HB2 -0.03 0.06 -0.29 -0.04 2.09 1.79 2z0rI1 GLU 27 HB3 -0.03 -0.04 -0.04 -0.04 1.99 1.84 2z0rI1 GLU 27 HG2 -0.02 -0.06 0.17 -0.04 2.34 2.38 2z0rI1 GLU 27 HG3 -0.02 0.35 0.07 -0.04 2.34 2.70 2z0rI1 ARG 28 H -0.03 0.16 0.21 -0.55 8.46 8.25 2z0rI1 ARG 28 HA -0.02 0.10 0.73 -0.75 4.34 4.40 2z0rI1 ARG 28 HB2 -0.03 -0.03 0.35 -0.04 1.90 2.15 2z0rI1 ARG 28 HB3 -0.02 0.09 0.01 -0.04 1.80 1.84 2z0rI1 ARG 28 HG2 -0.02 -0.15 -0.06 -0.04 1.67 1.40 2z0rI1 ARG 28 HG3 -0.02 0.15 0.11 -0.04 1.67 1.87 2z0rI1 ARG 28 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.06 2z0rI1 ARG 28 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 2z0rI1 LEU 29 H -0.04 0.84 0.40 -0.55 8.37 9.02 2z0rI1 LEU 29 HA -0.07 0.35 1.14 -0.75 4.35 5.01 2z0rI1 LEU 29 HB2 -0.09 -0.01 0.10 -0.04 1.64 1.60 2z0rI1 LEU 29 HB3 -0.12 0.05 0.03 -0.04 1.64 1.56 2z0rI1 LEU 29 HG -0.06 0.06 -0.21 -0.04 1.64 1.39 2z0rI1 LEU 29 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.61 2z0rI1 LEU 29 HD23 -0.07 -0.00 -0.24 -0.04 0.89 0.53 2z0rI1 SER 30 H -0.10 0.36 0.42 -0.55 8.46 8.59 2z0rI1 SER 30 HA -0.05 0.28 0.89 -0.75 4.49 4.85 2z0rI1 SER 30 HB2 -0.06 0.03 -0.02 -0.04 3.95 3.86 2z0rI1 SER 30 HB3 -0.04 -0.05 0.03 -0.04 3.93 3.83 2z0rI1 GLY 31 H -0.04 0.24 0.24 -0.55 8.43 8.33 2z0rI1 GLY 31 HA2 -0.44 0.17 1.12 -0.51 4.01 4.36 2z0rI1 GLY 31 HA3 -0.58 0.02 0.30 -0.51 4.01 3.24 2z0rI1 ILE 32 H -0.71 0.29 0.26 -0.55 8.25 7.54 2z0rI1 ILE 32 HA -0.17 0.30 0.91 -0.75 4.18 4.46 2z0rI1 ILE 32 HB -0.50 0.01 0.00 -0.04 1.89 1.36 2z0rI1 ILE 32 HG12 -0.38 0.08 -0.08 -0.04 1.49 1.07 2z0rI1 ILE 32 HG13 -0.29 -0.07 -0.42 -0.04 1.21 0.39 2z0rI1 ILE 32 HG23 -0.55 -0.03 -0.18 -0.04 0.93 0.14 2z0rI1 ILE 32 HD13 -1.02 0.01 -0.12 -0.04 0.88 -0.30 2z0rI1 TRP 33 H 0.28 0.64 0.37 -0.55 7.97 8.72 2z0rI1 TRP 33 HA -0.03 0.03 1.01 -0.75 4.62 4.87 2z0rI1 TRP 33 HB2 0.04 0.13 0.12 -0.04 3.23 3.47 2z0rI1 TRP 33 HB3 -0.00 -0.14 0.08 -0.04 3.23 3.12 2z0rI1 TRP 33 HD1 -0.01 -0.05 -0.06 -0.04 7.22 7.06 2z0rI1 TRP 33 HE1 0.02 0.50 -0.05 -0.04 10.20 10.63 2z0rI1 TRP 33 HE3 -0.05 0.24 -0.10 -0.04 7.59 7.64 2z0rI1 TRP 33 HZ2 -0.64 0.08 -0.06 -0.04 7.44 6.78 2z0rI1 TRP 33 HZ3 -0.15 0.02 -0.08 -0.04 7.13 6.87 2z0rI1 TRP 33 HH2 -0.81 0.04 -0.08 -0.04 7.19 6.30 2z0rI1 THR 34 H 0.17 0.14 0.17 -0.55 8.28 8.21 2z0rI1 THR 34 HA 0.26 0.31 0.68 -0.75 4.39 4.89 2z0rI1 THR 34 HB 0.12 0.03 0.18 -0.04 4.32 4.61 2z0rI1 THR 34 HG23 0.04 0.02 -0.03 -0.04 1.22 1.20 2z0rI1 SER 35 H 0.12 0.14 -0.16 -0.55 8.46 8.00 2z0rI1 SER 35 HA -0.37 0.24 0.63 -0.75 4.49 4.24 2z0rI1 SER 35 HB2 -0.15 -0.00 0.12 -0.04 3.95 3.88 2z0rI1 SER 35 HB3 -0.03 0.17 -0.17 -0.04 3.93 3.86 2z0rI1 ARG 36 H -0.89 0.23 0.10 -0.55 8.46 7.35 2z0rI1 ARG 36 HA -0.48 0.13 0.37 -0.75 4.34 3.60 2z0rI1 ARG 36 HB2 -0.29 0.05 0.06 -0.04 1.90 1.68 2z0rI1 ARG 36 HB3 -0.23 -0.02 0.10 -0.04 1.80 1.61 2z0rI1 ARG 36 HG2 -0.09 -0.01 -0.19 -0.04 1.67 1.34 2z0rI1 ARG 36 HG3 -0.02 0.04 -0.02 -0.04 1.67 1.63 2z0rI1 ARG 36 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 2z0rI1 ARG 36 HD3 0.00 0.05 -0.03 -0.04 3.22 3.20 2z0rI1 GLU 37 H -0.22 0.08 -0.12 -0.55 8.60 7.79 2z0rI1 GLU 37 HA -0.12 0.12 0.32 -0.75 4.29 3.85 2z0rI1 GLU 37 HB2 -0.09 -0.04 0.04 -0.04 2.09 1.96 2z0rI1 GLU 37 HB3 -0.07 0.08 -0.03 -0.04 1.99 1.93 2z0rI1 GLU 37 HG2 -0.05 0.07 0.01 -0.04 2.34 2.33 2z0rI1 GLU 37 HG3 -0.07 0.05 0.01 -0.04 2.34 2.29 2z0rI1 LEU 38 H -0.10 0.07 -0.32 -0.55 8.37 7.47 2z0rI1 LEU 38 HA -0.06 0.13 0.48 -0.75 4.35 4.15 2z0rI1 LEU 38 HB2 0.12 -0.08 0.10 -0.04 1.64 1.73 2z0rI1 LEU 38 HB3 0.25 0.10 -0.00 -0.04 1.64 1.95 2z0rI1 LEU 38 HG 0.02 -0.07 -0.03 -0.04 1.64 1.52 2z0rI1 LEU 38 HD13 0.11 0.01 0.01 -0.04 0.93 1.01 2z0rI1 LEU 38 HD23 0.06 0.04 -0.01 -0.04 0.89 0.94 2z0rI1 ALA 39 H -0.24 0.32 -0.19 -0.55 8.40 7.75 2z0rI1 ALA 39 HA -1.69 0.09 0.45 -0.75 4.34 2.44 2z0rI1 ALA 39 HB3 -0.23 0.04 -0.02 -0.04 1.41 1.16 2z0rI1 GLU 40 H -0.22 0.49 -0.14 -0.55 8.60 8.18 2z0rI1 GLU 40 HA -0.15 0.06 0.44 -0.75 4.29 3.89 2z0rI1 GLU 40 HB2 -0.13 0.06 0.07 -0.04 2.09 2.05 2z0rI1 GLU 40 HB3 -0.11 -0.01 -0.01 -0.04 1.99 1.83 2z0rI1 GLU 40 HG2 -0.08 -0.02 0.01 -0.04 2.34 2.20 2z0rI1 GLU 40 HG3 -0.11 0.22 -0.00 -0.04 2.34 2.41 2z0rI1 ALA 41 H -0.20 0.32 -0.36 -0.55 8.40 7.61 2z0rI1 ALA 41 HA -0.28 0.02 0.38 -0.75 4.34 3.71 2z0rI1 ALA 41 HB3 -0.12 0.05 0.10 -0.04 1.41 1.41 2z0rI1 PHE 42 H -0.18 0.32 -0.29 -0.55 8.34 7.63 2z0rI1 PHE 42 HA 0.08 0.02 0.32 -0.75 4.62 4.28 2z0rI1 PHE 42 HB2 -0.25 0.04 0.10 -0.04 3.15 3.00 2z0rI1 PHE 42 HB3 -0.69 0.17 0.12 -0.04 3.06 2.63 2z0rI1 PHE 42 HD2 0.10 0.03 -0.15 -0.04 7.28 7.22 2z0rI1 PHE 42 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 2z0rI1 PHE 42 HZ -0.25 -0.00 -0.10 -0.04 7.32 6.93 2z0rI1 LEU 43 H -0.11 0.42 -0.19 -0.55 8.37 7.95 2z0rI1 LEU 43 HA -0.12 0.06 0.37 -0.75 4.35 3.90 2z0rI1 LEU 43 HB2 -0.09 0.02 0.11 -0.04 1.64 1.64 2z0rI1 LEU 43 HB3 -0.06 -0.01 -0.07 -0.04 1.64 1.46 2z0rI1 LEU 43 HG -0.02 0.04 -0.04 -0.04 1.64 1.58 2z0rI1 LEU 43 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.76 2z0rI1 LEU 43 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.83 2z0rI1 ALA 44 H -0.20 0.60 -0.24 -0.55 8.40 8.01 2z0rI1 ALA 44 HA -0.11 -0.01 0.36 -0.75 4.34 3.83 2z0rI1 ALA 44 HB3 -0.22 0.00 0.10 -0.04 1.41 1.25 2z0rI1 HIS 45 H -0.29 0.43 -0.35 -0.55 8.41 7.66 2z0rI1 HIS 45 HA -0.20 0.04 0.57 -0.75 4.63 4.28 2z0rI1 HIS 45 HB2 -0.25 0.11 0.08 -0.04 3.26 3.16 2z0rI1 HIS 45 HB3 -0.36 -0.09 0.13 -0.04 3.20 2.84 2z0rI1 HIS 45 HD2 0.03 -0.06 -0.07 -0.04 6.97 6.83 2z0rI1 HIS 45 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.59 2z0rI1 HIS 46 H -0.14 0.42 -0.61 -0.55 8.41 7.54 2z0rI1 HIS 46 HA 0.04 0.09 0.75 -0.75 4.63 4.75 2z0rI1 HIS 46 HB2 -0.43 0.05 0.14 -0.04 3.26 2.98 2z0rI1 HIS 46 HB3 -0.09 -0.12 0.15 -0.04 3.20 3.09 2z0rI1 HIS 46 HD2 0.06 -0.05 0.01 -0.04 6.97 6.94 2z0rI1 HIS 46 HE1 -0.01 -0.07 -0.07 -0.04 7.75 7.55 2z0rI1 PRO 47 HA -0.02 0.08 0.39 -0.51 4.44 4.38 2z0rI1 PRO 47 HB2 0.03 -0.03 -0.02 -0.04 2.28 2.22 2z0rI1 PRO 47 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.07 2z0rI1 PRO 47 HG2 -0.01 -0.03 0.05 -0.04 2.03 1.99 2z0rI1 PRO 47 HG3 -0.03 0.26 0.12 -0.04 2.03 2.34 2z0rI1 PRO 47 HD2 0.01 0.03 -0.01 -0.04 3.68 3.67 2z0rI1 PRO 47 HD3 -0.07 0.13 -0.74 -0.04 3.65 2.92 2z0rI1 HIS 48 H 0.25 0.08 -0.50 -0.55 8.41 7.69 2z0rI1 HIS 48 HA 0.01 0.12 0.51 -0.75 4.63 4.51 2z0rI1 HIS 48 HB2 0.02 0.00 0.06 -0.04 3.26 3.30 2z0rI1 HIS 48 HB3 0.01 -0.03 0.03 -0.04 3.20 3.16 2z0rI1 HIS 48 HD2 0.03 -0.01 -0.14 -0.04 6.97 6.81 2z0rI1 HIS 48 HE1 0.12 0.01 -0.02 -0.04 7.75 7.82 2z0rI1 LEU 49 H -0.36 0.48 -0.13 -0.55 8.37 7.81 2z0rI1 LEU 49 HA -0.32 0.04 0.36 -0.75 4.35 3.67 2z0rI1 LEU 49 HB2 -0.11 0.07 0.07 -0.04 1.64 1.62 2z0rI1 LEU 49 HB3 -0.08 -0.01 -0.03 -0.04 1.64 1.48 2z0rI1 LEU 49 HG -0.38 0.04 0.09 -0.04 1.64 1.35 2z0rI1 LEU 49 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.90 2z0rI1 LEU 49 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.58 2z0rI1 GLY 50 H -0.06 0.18 -0.34 -0.55 8.43 7.67 2z0rI1 GLY 50 HA2 -0.02 0.02 0.16 -0.51 4.01 3.67 2z0rI1 GLY 50 HA3 -0.02 0.08 0.24 -0.51 4.01 3.81 2z0rI1 ARG 52 HA 0.00 -0.15 0.24 -0.75 4.34 3.68 2z0rI1 ARG 52 HB2 0.02 -0.03 0.00 -0.04 1.90 1.85 2z0rI1 ARG 52 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 2z0rI1 ARG 52 HG2 0.02 -0.01 0.06 -0.04 1.67 1.69 2z0rI1 ARG 52 HG3 0.03 0.20 0.07 -0.04 1.67 1.94 2z0rI1 ARG 52 HD2 0.02 -0.08 -0.05 -0.04 3.22 3.07 2z0rI1 ARG 52 HD3 0.02 0.00 -0.06 -0.04 3.22 3.14 2z0rI1 VAL 53 H 0.01 0.04 0.12 -0.55 8.24 7.86 2z0rI1 VAL 53 HA 0.06 0.41 1.03 -0.75 4.13 4.87 2z0rI1 VAL 53 HB -0.03 -0.00 -0.10 -0.04 2.12 1.95 2z0rI1 VAL 53 HG13 -0.02 -0.02 0.05 -0.04 0.97 0.94 2z0rI1 VAL 53 HG23 0.13 -0.03 -0.22 -0.04 0.95 0.78 2z0rI1 SER 54 H 0.09 0.66 0.33 -0.55 8.46 9.00 2z0rI1 SER 54 HA 0.07 0.11 0.91 -0.75 4.49 4.83 2z0rI1 SER 54 HB2 0.05 -0.01 -0.01 -0.04 3.95 3.93 2z0rI1 SER 54 HB3 0.06 0.08 -0.11 -0.04 3.93 3.92 2z0rI1 ALA 55 H 0.03 0.15 0.16 -0.55 8.40 8.19 2z0rI1 ALA 55 HA -0.28 0.24 0.83 -0.75 4.34 4.38 2z0rI1 ALA 55 HB3 -0.09 -0.01 0.01 -0.04 1.41 1.28 2z0rI1 LEU 56 H -0.25 0.79 0.23 -0.55 8.37 8.59 2z0rI1 LEU 56 HA -0.09 0.06 0.77 -0.75 4.35 4.33 2z0rI1 LEU 56 HB2 -0.03 -0.03 0.25 -0.04 1.64 1.78 2z0rI1 LEU 56 HB3 -0.10 -0.06 -0.09 -0.04 1.64 1.35 2z0rI1 LEU 56 HG -0.08 0.10 -0.18 -0.04 1.64 1.44 2z0rI1 LEU 56 HD13 -0.18 -0.00 -0.10 -0.04 0.93 0.60 2z0rI1 LEU 56 HD23 0.02 0.04 -0.18 -0.04 0.89 0.73 2z0rI1 GLU 57 H -0.12 0.19 -0.04 -0.55 8.60 8.08 2z0rI1 GLU 57 HA -0.17 0.13 0.61 -0.75 4.29 4.11 2z0rI1 GLU 57 HB2 -0.07 -0.02 0.06 -0.04 2.09 2.01 2z0rI1 GLU 57 HB3 -0.07 0.04 0.01 -0.04 1.99 1.93 2z0rI1 GLU 57 HG2 -0.08 -0.00 -0.02 -0.04 2.34 2.20 2z0rI1 GLU 57 HG3 -0.10 -0.04 -0.09 -0.04 2.34 2.07 2z0rI1 SER 58 H -0.12 -0.03 -0.02 -0.55 8.46 7.75 2z0rI1 SER 58 HA -0.12 0.38 0.96 -0.75 4.49 4.96 2z0rI1 SER 58 HB2 -0.07 -0.07 0.17 -0.04 3.95 3.93 2z0rI1 SER 58 HB3 -0.07 0.12 0.04 -0.04 3.93 3.98 2z0rI1 ARG 59 H -0.11 0.25 0.18 -0.55 8.46 8.23 2z0rI1 ARG 59 HA -0.19 0.16 0.48 -0.75 4.34 4.03 2z0rI1 ARG 59 HB2 -0.10 0.20 0.15 -0.04 1.90 2.11 2z0rI1 ARG 59 HB3 -0.08 -0.07 0.20 -0.04 1.80 1.81 2z0rI1 ARG 59 HG2 -0.05 0.04 -0.01 -0.04 1.67 1.60 2z0rI1 ARG 59 HG3 -0.06 -0.05 -0.27 -0.04 1.67 1.25 2z0rI1 ARG 59 HD2 -0.10 -0.10 0.09 -0.04 3.22 3.06 2z0rI1 ARG 59 HD3 -0.08 0.02 0.10 -0.04 3.22 3.21 2z0rI1 ALA 60 H -0.07 0.08 -0.07 -0.55 8.40 7.79 2z0rI1 ALA 60 HA -0.04 0.13 0.35 -0.75 4.34 4.02 2z0rI1 ALA 60 HB3 -0.03 0.02 0.06 -0.04 1.41 1.41 2z0rI1 LEU 61 H -0.07 -0.00 -0.29 -0.55 8.37 7.46 2z0rI1 LEU 61 HA 0.00 0.10 0.47 -0.75 4.35 4.17 2z0rI1 LEU 61 HB2 -0.09 -0.06 0.09 -0.04 1.64 1.54 2z0rI1 LEU 61 HB3 -0.03 0.08 0.05 -0.04 1.64 1.70 2z0rI1 LEU 61 HG -0.03 -0.08 0.04 -0.04 1.64 1.53 2z0rI1 LEU 61 HD13 -0.04 0.00 0.13 -0.04 0.93 0.98 2z0rI1 LEU 61 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 2z0rI1 LYS 62 H -0.18 0.52 -0.18 -0.55 8.42 8.03 2z0rI1 LYS 62 HA -0.01 0.03 0.44 -0.75 4.32 4.03 2z0rI1 LYS 62 HB2 -0.41 0.08 0.13 -0.04 1.87 1.62 2z0rI1 LYS 62 HB3 -0.87 -0.02 0.02 -0.04 1.79 0.87 2z0rI1 LYS 62 HG2 -1.01 -0.07 0.01 -0.04 1.46 0.35 2z0rI1 LYS 62 HG3 -0.50 0.16 -0.04 -0.04 1.46 1.03 2z0rI1 LYS 62 HD2 -0.68 -0.06 -0.12 -0.04 1.69 0.80 2z0rI1 LYS 62 HD3 -1.88 -0.02 -0.04 -0.04 1.68 -0.31 2z0rI1 LYS 62 HE2 -1.46 -0.11 0.00 -0.04 2.99 1.38 2z0rI1 LYS 62 HE3 -0.56 -0.01 -0.17 -0.04 2.99 2.21 2z0rI1 GLU 63 H -0.06 0.54 -0.21 -0.55 8.60 8.32 2z0rI1 GLU 63 HA 0.02 0.04 0.38 -0.75 4.29 3.98 2z0rI1 GLU 63 HB2 -0.02 0.10 0.15 -0.04 2.09 2.28 2z0rI1 GLU 63 HB3 0.00 -0.04 -0.04 -0.04 1.99 1.87 2z0rI1 GLU 63 HG2 -0.06 0.10 0.03 -0.04 2.34 2.37 2z0rI1 GLU 63 HG3 -0.03 -0.09 -0.07 -0.04 2.34 2.10 2z0rI1 ALA 64 H 0.03 0.46 -0.11 -0.55 8.40 8.23 2z0rI1 ALA 64 HA 0.04 0.04 0.44 -0.75 4.34 4.11 2z0rI1 ALA 64 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 2z0rI1 TYR 65 H 0.21 0.56 -0.11 -0.55 8.29 8.39 2z0rI1 TYR 65 HA 0.06 0.02 0.37 -0.75 4.56 4.26 2z0rI1 TYR 65 HB2 0.09 -0.01 0.07 -0.04 3.06 3.17 2z0rI1 TYR 65 HB3 0.15 0.10 0.13 -0.04 2.98 3.32 2z0rI1 TYR 65 HD2 0.10 0.02 -0.09 -0.04 7.15 7.14 2z0rI1 TYR 65 HE2 -0.26 0.01 -0.08 -0.04 6.85 6.47 2z0rI1 LEU 66 H 0.18 0.58 -0.20 -0.55 8.37 8.38 2z0rI1 LEU 66 HA -0.14 0.01 0.42 -0.75 4.35 3.88 2z0rI1 LEU 66 HB2 0.09 0.10 0.10 -0.04 1.64 1.88 2z0rI1 LEU 66 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 2z0rI1 LEU 66 HG 0.43 0.25 0.03 -0.04 1.64 2.31 2z0rI1 LEU 66 HD13 0.25 -0.01 -0.22 -0.04 0.93 0.91 2z0rI1 LEU 66 HD23 0.20 -0.03 -0.09 -0.04 0.89 0.93 2z0rI1 ARG 67 H 0.01 0.44 -0.31 -0.55 8.46 8.05 2z0rI1 ARG 67 HA -0.02 -0.00 0.48 -0.75 4.34 4.04 2z0rI1 ARG 67 HB2 0.02 0.13 0.26 -0.04 1.90 2.26 2z0rI1 ARG 67 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 2z0rI1 ARG 67 HG2 0.00 -0.04 0.06 -0.04 1.67 1.65 2z0rI1 ARG 67 HG3 0.01 0.03 0.03 -0.04 1.67 1.69 2z0rI1 ARG 67 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 2z0rI1 ARG 67 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2z0rI1 ALA 68 H -0.03 0.54 -0.07 -0.55 8.40 8.29 2z0rI1 ALA 68 HA 0.02 0.00 0.39 -0.75 4.34 4.00 2z0rI1 ALA 68 HB3 0.10 0.02 0.10 -0.04 1.41 1.58 2z0rI1 LEU 69 H -0.25 0.35 -0.33 -0.55 8.37 7.59 2z0rI1 LEU 69 HA -0.16 0.01 0.38 -0.75 4.35 3.83 2z0rI1 LEU 69 HB2 -0.29 0.08 0.12 -0.04 1.64 1.52 2z0rI1 LEU 69 HB3 -0.16 0.04 -0.07 -0.04 1.64 1.40 2z0rI1 LEU 69 HG -0.23 -0.05 -0.05 -0.04 1.64 1.27 2z0rI1 LEU 69 HD13 -0.75 0.04 -0.06 -0.04 0.93 0.12 2z0rI1 LEU 69 HD23 -0.34 -0.03 -0.13 -0.04 0.89 0.34 2z0rI1 GLY 70 H -0.07 0.32 -0.47 -0.55 8.43 7.66 2z0rI1 GLY 70 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.80 2z0rI1 GLY 70 HA3 -0.03 0.00 0.26 -0.51 4.01 3.74 2z0rI1 LEU 72 HA 0.00 -0.10 0.28 -0.75 4.35 3.78 2z0rI1 LEU 72 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 2z0rI1 LEU 72 HB3 0.01 -0.09 0.09 -0.04 1.64 1.61 2z0rI1 LEU 72 HG 0.07 0.18 0.12 -0.04 1.64 1.96 2z0rI1 LEU 72 HD13 0.14 -0.03 -0.05 -0.04 0.93 0.94 2z0rI1 LEU 72 HD23 0.03 -0.02 0.06 -0.04 0.89 0.91 2z0rI1 GLN 73 H -0.02 0.54 -1.40 -0.55 8.47 7.05 2z0rI1 GLN 73 HA -0.02 0.02 0.30 -0.75 4.36 3.90 2z0rI1 GLN 73 HB2 -0.01 0.12 -0.21 -0.04 2.15 2.00 2z0rI1 GLN 73 HB3 -0.01 -0.13 0.24 -0.04 2.02 2.07 2z0rI1 GLN 73 HG2 -0.01 -0.01 0.10 -0.04 2.40 2.44 2z0rI1 GLN 73 HG3 -0.01 0.05 0.01 -0.04 2.39 2.41 2z0rI1 GLN 73 HE21 -0.01 -0.06 0.01 -0.04 6.97 6.88 2z0rI1 GLN 73 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.67 2z0rI1 VAL 74 H -0.05 0.72 -0.28 -0.55 8.24 8.08 2z0rI1 VAL 74 HA -0.04 0.05 0.71 -0.75 4.13 4.10 2z0rI1 VAL 74 HB -0.09 0.01 0.06 -0.04 2.12 2.06 2z0rI1 VAL 74 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.75 2z0rI1 VAL 74 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.68 2z0rI1 GLU 75 H -0.04 0.21 0.34 -0.55 8.60 8.56 2z0rI1 GLU 75 HA -0.04 0.19 0.96 -0.75 4.29 4.64 2z0rI1 GLU 75 HB2 -0.03 0.09 0.03 -0.04 2.09 2.14 2z0rI1 GLU 75 HB3 -0.03 0.00 0.12 -0.04 1.99 2.04 2z0rI1 GLU 75 HG2 -0.03 -0.11 0.09 -0.04 2.34 2.24 2z0rI1 GLU 75 HG3 -0.03 -0.03 0.13 -0.04 2.34 2.37 2z0rI1 ALA 76 H -0.06 0.42 0.24 -0.55 8.40 8.46 2z0rI1 ALA 76 HA -0.07 0.11 0.97 -0.75 4.34 4.60 2z0rI1 ALA 76 HB3 -0.06 0.00 -0.08 -0.04 1.41 1.23 2z0rI1 VAL 77 H -0.12 0.65 0.26 -0.55 8.24 8.48 2z0rI1 VAL 77 HA -0.15 0.26 0.82 -0.75 4.13 4.30 2z0rI1 VAL 77 HB -0.15 -0.01 -0.20 -0.04 2.12 1.72 2z0rI1 VAL 77 HG13 -0.29 -0.02 -0.08 -0.04 0.97 0.53 2z0rI1 VAL 77 HG23 -0.10 0.02 -0.33 -0.04 0.95 0.50 2z0rI1 VAL 79 HA -0.45 0.07 0.39 -0.75 4.13 3.38 2z0rI1 VAL 79 HB -0.17 -0.04 0.09 -0.04 2.12 1.96 2z0rI1 VAL 79 HG13 -0.19 -0.03 -0.19 -0.04 0.97 0.52 2z0rI1 VAL 79 HG23 -0.23 0.02 -0.12 -0.04 0.95 0.58 2z0rI1 ASP 80 H -0.70 0.69 0.50 -0.55 8.40 8.34 2z0rI1 ASP 80 HA -0.48 -0.08 0.42 -0.75 4.63 3.73 2z0rI1 ASP 80 HB2 -0.08 0.16 -0.13 -0.04 2.71 2.62 2z0rI1 ASP 80 HB3 0.04 -0.01 0.22 -0.04 2.70 2.91 2z0rI1 TYR 81 H -0.64 0.02 -0.12 -0.55 8.29 7.00 2z0rI1 TYR 81 HA -0.08 0.08 0.41 -0.75 4.56 4.22 2z0rI1 TYR 81 HB2 -0.27 0.06 0.01 -0.04 3.06 2.83 2z0rI1 TYR 81 HB3 -0.17 -0.06 0.03 -0.04 2.98 2.74 2z0rI1 TYR 81 HD2 0.12 -0.01 -0.16 -0.04 7.15 7.06 2z0rI1 TYR 81 HE2 0.22 0.00 -0.13 -0.04 6.85 6.91 2z0rI1 ARG 82 H -0.67 0.29 0.19 -0.55 8.46 7.71 2z0rI1 ARG 82 HA -0.23 0.09 0.30 -0.75 4.34 3.74 2z0rI1 ARG 82 HB2 0.04 -0.06 0.13 -0.04 1.90 1.97 2z0rI1 ARG 82 HB3 0.15 0.26 0.10 -0.04 1.80 2.26 2z0rI1 ARG 82 HG2 -0.04 0.20 -0.16 -0.04 1.67 1.63 2z0rI1 ARG 82 HG3 -0.08 -0.27 -0.16 -0.04 1.67 1.11 2z0rI1 ARG 82 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.11 2z0rI1 ARG 82 HD3 0.10 0.04 -0.06 -0.04 3.22 3.25 2z0rI1 PRO 83 HA -0.09 0.10 0.43 -0.51 4.44 4.38 2z0rI1 PRO 83 HB2 -0.03 -0.02 0.06 -0.04 2.28 2.26 2z0rI1 PRO 83 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 2z0rI1 PRO 83 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 2z0rI1 PRO 83 HG3 0.05 0.06 0.05 -0.04 2.03 2.14 2z0rI1 PRO 83 HD2 0.03 0.08 0.19 -0.04 3.68 3.95 2z0rI1 PRO 83 HD3 0.04 0.14 0.15 -0.04 3.65 3.95 2z0rI1 GLY 84 H -0.07 0.03 -0.12 -0.55 8.43 7.73 2z0rI1 GLY 84 HA2 -0.10 0.03 0.32 -0.51 4.01 3.75 2z0rI1 GLY 84 HA3 -0.09 -0.06 0.25 -0.51 4.01 3.60 2z0rI1 THR 85 H -0.17 0.03 -0.26 -0.55 8.28 7.33 2z0rI1 THR 85 HA -0.29 -0.03 0.33 -0.75 4.39 3.65 2z0rI1 THR 85 HB -0.14 0.12 0.01 -0.04 4.32 4.26 2z0rI1 THR 85 HG23 -0.07 -0.23 0.05 -0.04 1.22 0.94 2z0rI1 HIS 86 H -0.10 0.09 0.15 -0.55 8.41 8.00 2z0rI1 HIS 86 HA -0.01 0.27 0.89 -0.75 4.63 5.04 2z0rI1 HIS 86 HB2 -0.00 -0.04 0.10 -0.04 3.26 3.27 2z0rI1 HIS 86 HB3 -0.00 -0.02 0.20 -0.04 3.20 3.33 2z0rI1 HIS 86 HD2 -0.00 -0.07 0.00 -0.04 6.97 6.86 2z0rI1 HIS 86 HE1 -0.00 -0.06 0.01 -0.04 7.75 7.65 2z0rI1 ARG 87 H -0.02 0.16 -0.20 -0.55 8.46 7.85 2z0rI1 ARG 87 HA 0.02 0.04 0.44 -0.75 4.34 4.08 2z0rI1 ARG 87 HB2 0.02 -0.10 -0.13 -0.04 1.90 1.65 2z0rI1 ARG 87 HB3 0.01 0.08 -0.08 -0.04 1.80 1.76 2z0rI1 ARG 87 HG2 0.05 0.41 0.06 -0.04 1.67 2.15 2z0rI1 ARG 87 HG3 0.03 -0.07 -0.02 -0.04 1.67 1.56 2z0rI1 ARG 87 HD2 0.03 0.00 0.17 -0.04 3.22 3.38 2z0rI1 ARG 87 HD3 0.02 -0.04 0.08 -0.04 3.22 3.23 2z0rI1 ALA 88 H 0.02 0.11 0.06 -0.55 8.40 8.04 2z0rI1 ALA 88 HA 0.00 0.09 0.48 -0.75 4.34 4.16 2z0rI1 ALA 88 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 2z0rI1 GLN 89 H -0.05 0.26 0.13 -0.55 8.47 8.27 2z0rI1 GLN 89 HA -0.04 0.07 0.78 -0.75 4.36 4.41 2z0rI1 GLN 89 HB2 -0.10 0.23 0.26 -0.04 2.15 2.50 2z0rI1 GLN 89 HB3 -0.08 -0.04 0.03 -0.04 2.02 1.89 2z0rI1 GLN 89 HG2 -0.04 -0.02 -0.03 -0.04 2.40 2.27 2z0rI1 GLN 89 HG3 -0.04 0.05 0.01 -0.04 2.39 2.37 2z0rI1 GLN 89 HE21 -0.04 -0.12 -0.04 -0.04 6.97 6.73 2z0rI1 GLN 89 HE22 -0.08 0.23 -0.01 -0.04 7.69 7.79 2z0rI1 VAL 90 H -0.05 0.17 0.10 -0.55 8.24 7.91 2z0rI1 VAL 90 HA -0.11 0.41 0.99 -0.75 4.13 4.67 2z0rI1 VAL 90 HB -0.05 -0.03 0.03 -0.04 2.12 2.03 2z0rI1 VAL 90 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.66 2z0rI1 VAL 90 HG23 -0.05 0.01 -0.29 -0.04 0.95 0.57 2z0rI1 ALA 91 H -0.12 0.79 0.31 -0.55 8.40 8.83 2z0rI1 ALA 91 HA -0.07 0.12 0.96 -0.75 4.34 4.59 2z0rI1 ALA 91 HB3 -0.13 0.01 -0.05 -0.04 1.41 1.20 2z0rI1 ARG 92 H -0.04 0.15 0.17 -0.55 8.46 8.18 2z0rI1 ARG 92 HA -0.05 0.26 0.75 -0.75 4.34 4.55 2z0rI1 ARG 92 HB2 -0.02 -0.27 0.16 -0.04 1.90 1.73 2z0rI1 ARG 92 HB3 -0.03 0.12 0.18 -0.04 1.80 2.04 2z0rI1 ARG 92 HG2 -0.03 -0.02 0.08 -0.04 1.67 1.66 2z0rI1 ARG 92 HG3 -0.02 0.01 0.11 -0.04 1.67 1.72 2z0rI1 ARG 92 HD2 -0.02 0.04 0.01 -0.04 3.22 3.21 2z0rI1 ARG 92 HD3 -0.02 -0.01 0.04 -0.04 3.22 3.20 2z0rI1 VAL 93 H -0.05 0.76 0.21 -0.55 8.24 8.61 2z0rI1 VAL 93 HA -0.03 0.04 0.28 -0.75 4.13 3.67 2z0rI1 VAL 93 HB -0.04 0.05 0.11 -0.04 2.12 2.20 2z0rI1 VAL 93 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.79 2z0rI1 VAL 93 HG23 -0.08 0.06 -0.27 -0.04 0.95 0.62 2z0rI1 LYS 94 H -0.02 0.13 -0.26 -0.55 8.42 7.72 2z0rI1 LYS 94 HA 0.01 0.13 0.43 -0.75 4.32 4.13 2z0rI1 LYS 94 HB2 -0.01 0.06 0.07 -0.04 1.87 1.96 2z0rI1 LYS 94 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 2z0rI1 LYS 94 HG2 0.00 -0.01 -0.28 -0.04 1.46 1.14 2z0rI1 LYS 94 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 2z0rI1 LYS 94 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.67 2z0rI1 LYS 94 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2z0rI1 LYS 94 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2z0rI1 LYS 94 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2z0rI1 ASP 95 H -0.00 0.16 -0.17 -0.55 8.40 7.84 2z0rI1 ASP 95 HA 0.02 0.10 0.52 -0.75 4.63 4.51 2z0rI1 ASP 95 HB2 -0.01 0.07 0.15 -0.04 2.71 2.88 2z0rI1 ASP 95 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 2z0rI1 LEU 96 H 0.02 0.45 -0.25 -0.55 8.37 8.04 2z0rI1 LEU 96 HA 0.14 0.05 0.52 -0.75 4.35 4.31 2z0rI1 LEU 96 HB2 0.06 0.13 0.05 -0.04 1.64 1.84 2z0rI1 LEU 96 HB3 0.25 -0.01 -0.05 -0.04 1.64 1.79 2z0rI1 LEU 96 HG -0.06 0.05 -0.22 -0.04 1.64 1.37 2z0rI1 LEU 96 HD13 -0.27 0.00 -0.18 -0.04 0.93 0.44 2z0rI1 LEU 96 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.66 2z0rI1 LEU 97 H 0.06 0.54 -0.17 -0.55 8.37 8.26 2z0rI1 LEU 97 HA 0.09 0.02 0.34 -0.75 4.35 4.05 2z0rI1 LEU 97 HB2 0.03 0.09 0.18 -0.04 1.64 1.90 2z0rI1 LEU 97 HB3 0.03 -0.04 -0.01 -0.04 1.64 1.58 2z0rI1 LEU 97 HG 0.05 0.06 0.03 -0.04 1.64 1.73 2z0rI1 LEU 97 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2z0rI1 LEU 97 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 2z0rI1 GLU 98 H 0.05 0.16 -0.78 -0.55 8.60 7.48 2z0rI1 GLU 98 HA 0.03 0.13 0.71 -0.75 4.29 4.41 2z0rI1 GLU 98 HB2 0.03 0.10 0.11 -0.04 2.09 2.29 2z0rI1 GLU 98 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 2z0rI1 GLU 98 HG2 0.02 0.12 -0.05 -0.04 2.34 2.39 2z0rI1 GLU 98 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.27 2z0rI1 GLU 99 H 0.08 0.43 0.03 -0.55 8.60 8.59 2z0rI1 GLU 99 HA 0.06 0.01 0.43 -0.75 4.29 4.04 2z0rI1 GLU 99 HB2 0.10 0.05 0.17 -0.04 2.09 2.37 2z0rI1 GLU 99 HB3 0.21 0.07 0.24 -0.04 1.99 2.47 2z0rI1 GLU 99 HG2 0.27 -0.00 -0.05 -0.04 2.34 2.52 2z0rI1 GLU 99 HG3 0.18 0.03 -0.22 -0.04 2.34 2.29 2z0rI1 VAL 100 H 0.11 0.73 -0.23 -0.55 8.24 8.31 2z0rI1 VAL 100 HA -0.08 0.05 0.37 -0.75 4.13 3.72 2z0rI1 VAL 100 HB 0.05 0.08 -0.00 -0.04 2.12 2.20 2z0rI1 VAL 100 HG13 0.02 0.01 -0.21 -0.04 0.97 0.76 2z0rI1 VAL 100 HG23 -0.23 -0.03 -0.00 -0.04 0.95 0.64 2z0rI1 ARG 101 H 0.02 0.44 -0.75 -0.55 8.46 7.61 2z0rI1 ARG 101 HA -0.02 0.05 0.53 -0.75 4.34 4.15 2z0rI1 ARG 101 HB2 0.01 0.20 0.13 -0.04 1.90 2.19 2z0rI1 ARG 101 HB3 -0.00 -0.08 0.13 -0.04 1.80 1.81 2z0rI1 ARG 101 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.60 2z0rI1 ARG 101 HG3 0.01 0.06 0.21 -0.04 1.67 1.91 2z0rI1 ARG 101 HD2 -0.00 -0.05 0.05 -0.04 3.22 3.17 2z0rI1 ARG 101 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 2z0rI1 ARG 102 H -0.01 0.43 -0.41 -0.55 8.46 7.93 2z0rI1 ARG 102 HA -0.01 0.11 0.72 -0.75 4.34 4.41 2z0rI1 ARG 102 HB2 0.00 0.19 0.09 -0.04 1.90 2.14 2z0rI1 ARG 102 HB3 -0.00 -0.08 0.10 -0.04 1.80 1.78 2z0rI1 ARG 102 HG2 0.00 -0.03 -0.03 -0.04 1.67 1.57 2z0rI1 ARG 102 HG3 0.01 0.11 -0.03 -0.04 1.67 1.72 2z0rI1 ARG 102 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 2z0rI1 ARG 102 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2z0rI1 ALA 103 H -0.05 0.20 -0.44 -0.55 8.40 7.56 2z0rI1 ALA 103 HA -0.06 0.16 0.44 -0.75 4.34 4.12 2z0rI1 ALA 103 HB3 -0.15 0.05 0.07 -0.04 1.41 1.33