============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 16 0.900 -75.251 185.442 144.720 -99.200 -91.000 PHE 17 1.000 -70.263 182.186 142.223 -99.200 -91.000 TYR 18 0.840 -79.112 180.682 142.764 -99.200 -91.000 PHE 36 1.000 -83.370 188.550 147.205 -99.200 -91.000 HIS 43 0.900 -87.137 187.181 143.583 -99.200 -91.000 TYR 46 0.840 -78.272 185.341 139.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1t11 GLY 3 HA2 0.00 -0.06 0.20 -0.51 4.01 3.64 3i1t11 GLY 3 HA3 0.00 -0.01 0.21 -0.51 4.01 3.70 3i1t11 ILE 4 H 0.00 0.12 0.03 -0.55 8.25 7.86 3i1t11 ILE 4 HA 0.00 -0.03 0.37 -0.75 4.18 3.77 3i1t11 ILE 4 HB 0.00 0.32 0.16 -0.04 1.89 2.34 3i1t11 ILE 4 HG12 0.00 -0.02 0.03 -0.04 1.49 1.45 3i1t11 ILE 4 HG13 0.00 -0.05 -0.22 -0.04 1.21 0.90 3i1t11 ILE 4 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.81 3i1t11 ILE 4 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 3i1t11 ARG 5 H 0.00 0.51 -0.91 -0.55 8.46 7.51 3i1t11 ARG 5 HA 0.00 -0.03 0.92 -0.75 4.34 4.47 3i1t11 ARG 5 HB2 0.01 0.06 -0.03 -0.04 1.90 1.89 3i1t11 ARG 5 HB3 0.01 -0.04 -0.25 -0.04 1.80 1.47 3i1t11 ARG 5 HG2 0.00 -0.06 -0.16 -0.04 1.67 1.42 3i1t11 ARG 5 HG3 0.00 0.14 0.01 -0.04 1.67 1.78 3i1t11 ARG 5 HD2 0.01 -0.13 -0.05 -0.04 3.22 3.01 3i1t11 ARG 5 HD3 0.01 0.02 -0.03 -0.04 3.22 3.17 3i1t11 GLU 6 H 0.01 0.04 0.28 -0.55 8.60 8.38 3i1t11 GLU 6 HA 0.00 0.08 0.55 -0.75 4.29 4.17 3i1t11 GLU 6 HB2 0.00 0.05 0.10 -0.04 2.09 2.21 3i1t11 GLU 6 HB3 0.00 0.05 0.08 -0.04 1.99 2.08 3i1t11 GLU 6 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 3i1t11 GLU 6 HG3 0.00 -0.07 0.04 -0.04 2.34 2.27 3i1t11 LYS 7 H 0.00 0.09 0.17 -0.55 8.42 8.12 3i1t11 LYS 7 HA 0.01 0.24 0.98 -0.75 4.32 4.80 3i1t11 LYS 7 HB2 0.00 -0.06 0.15 -0.04 1.87 1.92 3i1t11 LYS 7 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 3i1t11 LYS 7 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 3i1t11 LYS 7 HG3 0.00 0.04 -0.10 -0.04 1.46 1.36 3i1t11 LYS 7 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 3i1t11 LYS 7 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 3i1t11 LYS 7 HE2 0.00 0.06 -0.01 -0.04 2.99 3.00 3i1t11 LYS 7 HE3 0.00 -0.04 0.01 -0.04 2.99 2.93 3i1t11 ILE 8 H 0.02 0.68 0.32 -0.55 8.25 8.72 3i1t11 ILE 8 HA 0.02 0.15 0.80 -0.75 4.18 4.39 3i1t11 ILE 8 HB 0.04 0.01 -0.20 -0.04 1.89 1.70 3i1t11 ILE 8 HG12 0.02 0.08 -0.36 -0.04 1.49 1.20 3i1t11 ILE 8 HG13 0.03 0.06 -0.25 -0.04 1.21 1.01 3i1t11 ILE 8 HG23 0.05 -0.05 -0.22 -0.04 0.93 0.67 3i1t11 ILE 8 HD13 0.01 0.02 -0.46 -0.04 0.88 0.41 3i1t11 LYS 9 H 0.03 0.16 0.04 -0.55 8.42 8.09 3i1t11 LYS 9 HA 0.11 0.23 0.77 -0.75 4.32 4.68 3i1t11 LYS 9 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 3i1t11 LYS 9 HB3 0.00 0.09 0.05 -0.04 1.79 1.89 3i1t11 LYS 9 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.30 3i1t11 LYS 9 HG3 -0.04 -0.04 0.11 -0.04 1.46 1.45 3i1t11 LYS 9 HD2 -0.21 0.00 -0.01 -0.04 1.69 1.44 3i1t11 LYS 9 HD3 -0.12 0.03 -0.05 -0.04 1.68 1.49 3i1t11 LYS 9 HE2 -0.07 -0.04 0.01 -0.04 2.99 2.85 3i1t11 LYS 9 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.84 3i1t11 LEU 10 H 0.21 0.03 -0.19 -0.55 8.37 7.88 3i1t11 LEU 10 HA 0.14 0.45 0.65 -0.75 4.35 4.84 3i1t11 LEU 10 HB2 0.20 -0.14 0.05 -0.04 1.64 1.71 3i1t11 LEU 10 HB3 0.23 0.05 -0.13 -0.04 1.64 1.75 3i1t11 LEU 10 HG 0.10 0.03 -0.19 -0.04 1.64 1.54 3i1t11 LEU 10 HD13 0.09 0.01 -0.23 -0.04 0.93 0.77 3i1t11 LEU 10 HD23 0.25 -0.03 -0.16 -0.04 0.89 0.90 3i1t11 VAL 11 H 0.10 0.35 0.40 -0.55 8.24 8.54 3i1t11 VAL 11 HA 0.19 0.06 0.63 -0.75 4.13 4.24 3i1t11 VAL 11 HB -0.01 -0.05 0.03 -0.04 2.12 2.06 3i1t11 VAL 11 HG13 0.01 0.05 0.04 -0.04 0.97 1.03 3i1t11 VAL 11 HG23 0.02 0.01 0.10 -0.04 0.95 1.05 3i1t11 SER 12 H -0.07 0.32 0.21 -0.55 8.46 8.38 3i1t11 SER 12 HA -1.63 -0.04 0.56 -0.75 4.49 2.62 3i1t11 SER 12 HB2 -0.21 0.22 0.12 -0.04 3.95 4.03 3i1t11 SER 12 HB3 -0.15 0.32 0.13 -0.04 3.93 4.19 3i1t11 SER 13 H -0.45 0.07 0.07 -0.55 8.46 7.61 3i1t11 SER 13 HA -0.12 0.14 0.51 -0.75 4.49 4.26 3i1t11 SER 13 HB2 -0.07 -0.04 0.17 -0.04 3.95 3.96 3i1t11 SER 13 HB3 -0.11 0.22 0.22 -0.04 3.93 4.22 3i1t11 ALA 14 H -0.20 -0.06 -0.31 -0.55 8.40 7.28 3i1t11 ALA 14 HA -0.06 0.22 0.80 -0.75 4.34 4.54 3i1t11 ALA 14 HB3 -0.07 -0.03 0.06 -0.04 1.41 1.33 3i1t11 GLY 15 H -0.04 0.11 0.09 -0.55 8.43 8.05 3i1t11 GLY 15 HA2 -0.02 0.15 0.27 -0.51 4.01 3.90 3i1t11 GLY 15 HA3 -0.02 -0.01 0.29 -0.51 4.01 3.77 3i1t11 THR 16 H -0.03 -0.09 -0.57 -0.55 8.28 7.04 3i1t11 THR 16 HA 0.02 0.00 0.34 -0.75 4.39 3.99 3i1t11 THR 16 HB 0.06 -0.10 0.05 -0.04 4.32 4.30 3i1t11 THR 16 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.03 3i1t11 GLY 17 H 0.06 0.07 0.22 -0.55 8.43 8.23 3i1t11 GLY 17 HA2 0.09 0.14 0.52 -0.51 4.01 4.25 3i1t11 GLY 17 HA3 0.10 -0.03 0.35 -0.51 4.01 3.92 3i1t11 HIS 18 H 0.17 -0.12 -0.24 -0.55 8.41 7.68 3i1t11 HIS 18 HA -0.11 0.02 0.34 -0.75 4.63 4.14 3i1t11 HIS 18 HB2 -0.03 -0.03 0.10 -0.04 3.26 3.26 3i1t11 HIS 18 HB3 0.05 -0.13 0.06 -0.04 3.20 3.14 3i1t11 HIS 18 HD2 -0.20 -0.04 0.07 -0.04 6.97 6.75 3i1t11 HIS 18 HE1 0.06 0.05 0.01 -0.04 7.75 7.83 3i1t11 PHE 19 H -1.13 0.09 0.19 -0.55 8.34 6.93 3i1t11 PHE 19 HA 0.19 0.18 0.92 -0.75 4.62 5.15 3i1t11 PHE 19 HB2 0.04 -0.07 0.05 -0.04 3.15 3.14 3i1t11 PHE 19 HB3 0.03 0.04 -0.03 -0.04 3.06 3.06 3i1t11 PHE 19 HD2 -0.01 0.27 -0.08 -0.04 7.28 7.43 3i1t11 PHE 19 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.27 3i1t11 PHE 19 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.22 3i1t11 TYR 20 H 0.40 0.26 0.11 -0.55 8.29 8.51 3i1t11 TYR 20 HA -0.13 0.17 0.91 -0.75 4.56 4.76 3i1t11 TYR 20 HB2 -0.11 0.20 0.00 -0.04 3.06 3.11 3i1t11 TYR 20 HB3 -0.02 -0.14 0.06 -0.04 2.98 2.84 3i1t11 TYR 20 HD2 -0.21 0.08 -0.07 -0.04 7.15 6.91 3i1t11 TYR 20 HE2 -0.05 -0.00 -0.01 -0.04 6.85 6.75 3i1t11 THR 21 H -0.20 0.23 0.17 -0.55 8.28 7.94 3i1t11 THR 21 HA 0.07 0.39 0.84 -0.75 4.39 4.94 3i1t11 THR 21 HB 0.09 0.09 0.01 -0.04 4.32 4.46 3i1t11 THR 21 HG23 -0.08 -0.03 -0.04 -0.04 1.22 1.03 3i1t11 THR 22 H 0.03 0.60 0.34 -0.55 8.28 8.70 3i1t11 THR 22 HA 0.00 0.11 0.71 -0.75 4.39 4.46 3i1t11 THR 22 HB 0.07 -0.02 -0.46 -0.04 4.32 3.87 3i1t11 THR 22 HG23 0.06 0.05 -0.27 -0.04 1.22 1.02 3i1t11 THR 23 H 0.02 0.15 0.17 -0.55 8.28 8.07 3i1t11 THR 23 HA 0.01 0.23 0.72 -0.75 4.39 4.60 3i1t11 THR 23 HB 0.01 0.02 0.02 -0.04 4.32 4.32 3i1t11 THR 23 HG23 0.01 0.00 -0.02 -0.04 1.22 1.16 3i1t11 LYS 24 H 0.01 0.38 0.10 -0.55 8.42 8.36 3i1t11 LYS 24 HA 0.02 -0.02 0.36 -0.75 4.32 3.92 3i1t11 LYS 24 HB2 0.02 0.19 0.15 -0.04 1.87 2.18 3i1t11 LYS 24 HB3 0.02 -0.07 -0.25 -0.04 1.79 1.45 3i1t11 LYS 24 HG2 0.01 -0.04 -0.49 -0.04 1.46 0.90 3i1t11 LYS 24 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.40 3i1t11 LYS 24 HD2 0.02 -0.08 -0.09 -0.04 1.69 1.49 3i1t11 LYS 24 HD3 0.02 -0.07 -0.14 -0.04 1.68 1.45 3i1t11 LYS 24 HE2 0.01 -0.06 -0.10 -0.04 2.99 2.81 3i1t11 LYS 24 HE3 0.01 0.12 -0.08 -0.04 2.99 3.00 3i1t11 ASN 25 H 0.01 0.18 0.12 -0.55 8.53 8.30 3i1t11 ASN 25 HA 0.01 -0.01 0.98 -0.75 4.76 4.98 3i1t11 ASN 25 HB2 0.01 0.06 0.06 -0.04 2.88 2.97 3i1t11 ASN 25 HB3 0.01 0.01 0.13 -0.04 2.79 2.90 3i1t11 ASN 25 HD21 0.00 -0.01 0.02 -0.04 7.03 7.01 3i1t11 ASN 25 HD22 0.00 0.05 -0.25 -0.04 7.74 7.50 3i1t11 LYS 26 H 0.01 0.11 0.18 -0.55 8.42 8.16 3i1t11 LYS 26 HA 0.01 0.26 0.26 -0.75 4.32 4.09 3i1t11 LYS 26 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 3i1t11 LYS 26 HB3 0.00 -0.11 0.17 -0.04 1.79 1.81 3i1t11 LYS 26 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 3i1t11 LYS 26 HG3 0.00 0.01 -0.29 -0.04 1.46 1.14 3i1t11 LYS 26 HD2 0.01 0.12 0.02 -0.04 1.69 1.79 3i1t11 LYS 26 HD3 0.00 -0.02 0.02 -0.04 1.68 1.64 3i1t11 LYS 26 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 3i1t11 LYS 26 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 3i1t11 ARG 27 H 0.00 0.07 -0.00 -0.55 8.46 7.98 3i1t11 ARG 27 HA 0.00 0.08 0.32 -0.75 4.34 3.99 3i1t11 ARG 27 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 3i1t11 ARG 27 HB3 0.00 0.05 -0.03 -0.04 1.80 1.78 3i1t11 ARG 27 HG2 0.00 0.03 0.03 -0.04 1.67 1.70 3i1t11 ARG 27 HG3 0.00 -0.05 0.06 -0.04 1.67 1.64 3i1t11 ARG 27 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 3i1t11 ARG 27 HD3 0.00 0.00 0.02 -0.04 3.22 3.21 3i1t11 THR 28 H 0.01 -0.05 -0.41 -0.55 8.28 7.28 3i1t11 THR 28 HA 0.00 0.01 0.30 -0.75 4.39 3.95 3i1t11 THR 28 HB 0.01 0.01 0.02 -0.04 4.32 4.32 3i1t11 THR 28 HG23 0.00 -0.02 0.01 -0.04 1.22 1.17 3i1t11 LYS 29 H 0.01 0.44 -0.33 -0.55 8.42 7.98 3i1t11 LYS 29 HA 0.01 0.08 0.70 -0.75 4.32 4.36 3i1t11 LYS 29 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 3i1t11 LYS 29 HB3 0.01 -0.00 0.01 -0.04 1.79 1.77 3i1t11 LYS 29 HG2 0.01 -0.14 -0.81 -0.04 1.46 0.48 3i1t11 LYS 29 HG3 0.01 -0.07 -0.10 -0.04 1.46 1.26 3i1t11 LYS 29 HD2 0.01 0.19 0.17 -0.04 1.69 2.02 3i1t11 LYS 29 HD3 0.01 -0.09 -0.01 -0.04 1.68 1.55 3i1t11 LYS 29 HE2 0.01 0.01 0.04 -0.04 2.99 3.00 3i1t11 LYS 29 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 3i1t11 PRO 30 HA 0.01 0.09 0.42 -0.51 4.44 4.45 3i1t11 PRO 30 HB2 0.00 -0.06 0.04 -0.04 2.28 2.22 3i1t11 PRO 30 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 3i1t11 PRO 30 HG2 0.00 -0.03 0.07 -0.04 2.03 2.03 3i1t11 PRO 30 HG3 0.00 0.09 0.04 -0.04 2.03 2.12 3i1t11 PRO 30 HD2 0.01 -0.01 0.19 -0.04 3.68 3.83 3i1t11 PRO 30 HD3 0.01 0.29 0.02 -0.04 3.65 3.93 3i1t11 GLU 31 H 0.01 0.06 -0.01 -0.55 8.60 8.10 3i1t11 GLU 31 HA 0.01 -0.04 0.37 -0.75 4.29 3.86 3i1t11 GLU 31 HB2 0.01 -0.03 0.06 -0.04 2.09 2.08 3i1t11 GLU 31 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 3i1t11 GLU 31 HG2 0.01 0.19 -0.15 -0.04 2.34 2.35 3i1t11 GLU 31 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.26 3i1t11 LYS 32 H 0.01 -0.02 0.13 -0.55 8.42 7.98 3i1t11 LYS 32 HA 0.02 0.25 0.25 -0.75 4.32 4.08 3i1t11 LYS 32 HB2 0.01 0.01 -0.00 -0.04 1.87 1.85 3i1t11 LYS 32 HB3 0.02 -0.27 0.08 -0.04 1.79 1.58 3i1t11 LYS 32 HG2 0.01 -0.18 -0.12 -0.04 1.46 1.13 3i1t11 LYS 32 HG3 0.01 0.15 0.08 -0.04 1.46 1.66 3i1t11 LYS 32 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 3i1t11 LYS 32 HD3 0.01 -0.10 0.04 -0.04 1.68 1.58 3i1t11 LYS 32 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 3i1t11 LYS 32 HE3 0.00 -0.09 0.00 -0.04 2.99 2.87 3i1t11 LEU 33 H 0.03 0.06 -0.08 -0.55 8.37 7.84 3i1t11 LEU 33 HA 0.02 0.23 0.93 -0.75 4.35 4.78 3i1t11 LEU 33 HB2 0.04 -0.05 -0.02 -0.04 1.64 1.57 3i1t11 LEU 33 HB3 0.04 0.01 -0.17 -0.04 1.64 1.48 3i1t11 LEU 33 HG 0.03 0.01 -0.07 -0.04 1.64 1.56 3i1t11 LEU 33 HD13 0.02 0.06 -0.28 -0.04 0.93 0.68 3i1t11 LEU 33 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 3i1t11 GLU 34 H 0.02 0.25 0.12 -0.55 8.60 8.44 3i1t11 GLU 34 HA 0.04 0.32 0.98 -0.75 4.29 4.88 3i1t11 GLU 34 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 3i1t11 GLU 34 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 3i1t11 GLU 34 HG2 0.01 0.03 -0.06 -0.04 2.34 2.28 3i1t11 GLU 34 HG3 0.02 -0.10 -0.07 -0.04 2.34 2.14 3i1t11 LEU 35 H 0.05 0.23 0.16 -0.55 8.37 8.27 3i1t11 LEU 35 HA 0.03 0.03 0.29 -0.75 4.35 3.94 3i1t11 LEU 35 HB2 0.03 -0.01 0.20 -0.04 1.64 1.82 3i1t11 LEU 35 HB3 0.03 0.23 0.11 -0.04 1.64 1.97 3i1t11 LEU 35 HG 0.03 0.00 -0.29 -0.04 1.64 1.34 3i1t11 LEU 35 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 3i1t11 LEU 35 HD23 0.04 -0.04 -0.56 -0.04 0.89 0.29 3i1t11 LYS 36 H 0.06 -0.01 0.15 -0.55 8.42 8.07 3i1t11 LYS 36 HA 0.10 -0.09 0.63 -0.75 4.32 4.20 3i1t11 LYS 36 HB2 0.04 0.10 -0.38 -0.04 1.87 1.59 3i1t11 LYS 36 HB3 0.10 0.01 -0.06 -0.04 1.79 1.80 3i1t11 LYS 36 HG2 0.06 0.01 -0.15 -0.04 1.46 1.34 3i1t11 LYS 36 HG3 0.04 -0.06 -0.09 -0.04 1.46 1.30 3i1t11 LYS 36 HD2 0.01 0.01 -0.09 -0.04 1.69 1.57 3i1t11 LYS 36 HD3 0.02 0.02 -0.11 -0.04 1.68 1.57 3i1t11 LYS 36 HE2 0.03 0.00 -0.08 -0.04 2.99 2.89 3i1t11 LYS 36 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.88 3i1t11 LYS 37 H 0.16 0.07 0.27 -0.55 8.42 8.36 3i1t11 LYS 37 HA 0.07 0.16 0.89 -0.75 4.32 4.69 3i1t11 LYS 37 HB2 -0.74 -0.07 0.04 -0.04 1.87 1.05 3i1t11 LYS 37 HB3 -0.69 0.07 0.04 -0.04 1.79 1.17 3i1t11 LYS 37 HG2 -0.13 -0.06 -0.59 -0.04 1.46 0.64 3i1t11 LYS 37 HG3 -0.57 -0.03 -0.12 -0.04 1.46 0.70 3i1t11 LYS 37 HD2 -0.03 -0.07 0.05 -0.04 1.69 1.61 3i1t11 LYS 37 HD3 0.02 0.24 0.17 -0.04 1.68 2.07 3i1t11 LYS 37 HE2 0.07 0.00 0.01 -0.04 2.99 3.03 3i1t11 LYS 37 HE3 0.02 0.01 -0.11 -0.04 2.99 2.88 3i1t11 PHE 38 H 0.03 0.13 0.12 -0.55 8.34 8.06 3i1t11 PHE 38 HA -0.31 -0.01 0.42 -0.75 4.62 3.97 3i1t11 PHE 38 HB2 -1.01 0.02 0.07 -0.04 3.15 2.19 3i1t11 PHE 38 HB3 -0.22 0.02 0.01 -0.04 3.06 2.82 3i1t11 PHE 38 HD2 -0.31 -0.03 -0.26 -0.04 7.28 6.64 3i1t11 PHE 38 HE2 -0.07 0.08 -0.27 -0.04 7.38 7.09 3i1t11 PHE 38 HZ -0.05 0.04 -0.07 -0.04 7.32 7.20 3i1t11 ASP 39 H -1.15 0.27 0.17 -0.55 8.40 7.14 3i1t11 ASP 39 HA -0.10 0.21 0.36 -0.75 4.63 4.35 3i1t11 ASP 39 HB2 0.12 0.02 0.13 -0.04 2.71 2.94 3i1t11 ASP 39 HB3 0.36 0.24 -0.08 -0.04 2.70 3.18 3i1t11 PRO 40 HA -0.05 0.13 0.40 -0.51 4.44 4.41 3i1t11 PRO 40 HB2 -0.13 0.05 -0.01 -0.04 2.28 2.14 3i1t11 PRO 40 HB3 -0.04 0.08 0.10 -0.04 2.02 2.12 3i1t11 PRO 40 HG2 -0.32 0.09 0.07 -0.04 2.03 1.82 3i1t11 PRO 40 HG3 -0.09 0.08 0.04 -0.04 2.03 2.01 3i1t11 PRO 40 HD2 -0.64 0.09 0.19 -0.04 3.68 3.28 3i1t11 PRO 40 HD3 -0.45 0.22 0.21 -0.04 3.65 3.60 3i1t11 VAL 41 H -0.16 0.07 -0.18 -0.55 8.24 7.42 3i1t11 VAL 41 HA -0.06 0.26 0.70 -0.75 4.13 4.28 3i1t11 VAL 41 HB -0.03 -0.05 0.03 -0.04 2.12 2.02 3i1t11 VAL 41 HG13 -0.02 0.02 0.07 -0.04 0.97 1.00 3i1t11 VAL 41 HG23 -0.05 -0.00 0.00 -0.04 0.95 0.86 3i1t11 VAL 42 H -0.19 0.02 -0.12 -0.55 8.24 7.40 3i1t11 VAL 42 HA -0.07 0.28 0.92 -0.75 4.13 4.50 3i1t11 VAL 42 HB -0.15 0.01 0.09 -0.04 2.12 2.02 3i1t11 VAL 42 HG13 -0.08 -0.01 -0.01 -0.04 0.97 0.83 3i1t11 VAL 42 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.75 3i1t11 ARG 43 H -0.30 0.11 -0.02 -0.55 8.46 7.69 3i1t11 ARG 43 HA -0.13 0.03 0.32 -0.75 4.34 3.80 3i1t11 ARG 43 HB2 -0.02 0.21 -0.25 -0.04 1.90 1.81 3i1t11 ARG 43 HB3 0.06 -0.03 0.15 -0.04 1.80 1.94 3i1t11 ARG 43 HG2 0.04 -0.02 -0.01 -0.04 1.67 1.65 3i1t11 ARG 43 HG3 -0.03 0.05 -0.19 -0.04 1.67 1.46 3i1t11 ARG 43 HD2 0.01 -0.01 -0.10 -0.04 3.22 3.08 3i1t11 ARG 43 HD3 0.00 -0.00 -0.07 -0.04 3.22 3.10 3i1t11 GLN 44 H -0.33 -0.01 -0.66 -0.55 8.47 6.93 3i1t11 GLN 44 HA 0.09 0.17 0.81 -0.75 4.36 4.68 3i1t11 GLN 44 HB2 -0.04 0.18 -0.13 -0.04 2.15 2.11 3i1t11 GLN 44 HB3 -0.01 -0.03 -0.21 -0.04 2.02 1.73 3i1t11 GLN 44 HG2 0.05 0.09 -0.01 -0.04 2.40 2.49 3i1t11 GLN 44 HG3 0.03 -0.01 -0.04 -0.04 2.39 2.33 3i1t11 GLN 44 HE21 0.11 -0.01 0.05 -0.04 6.97 7.08 3i1t11 GLN 44 HE22 0.10 0.06 0.06 -0.04 7.69 7.87 3i1t11 HIS 45 H 0.25 0.18 0.07 -0.55 8.41 8.37 3i1t11 HIS 45 HA 0.10 -0.02 0.46 -0.75 4.63 4.42 3i1t11 HIS 45 HB2 0.10 -0.01 0.15 -0.04 3.26 3.46 3i1t11 HIS 45 HB3 0.08 0.06 -0.05 -0.04 3.20 3.24 3i1t11 HIS 45 HD2 0.10 0.07 -0.23 -0.04 6.97 6.86 3i1t11 HIS 45 HE1 0.01 0.02 -0.00 -0.04 7.75 7.73 3i1t11 VAL 46 H 0.01 0.21 0.21 -0.55 8.24 8.12 3i1t11 VAL 46 HA 0.03 0.17 0.69 -0.75 4.13 4.27 3i1t11 VAL 46 HB -0.05 0.03 0.02 -0.04 2.12 2.09 3i1t11 VAL 46 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 3i1t11 VAL 46 HG23 -0.07 -0.04 -0.01 -0.04 0.95 0.79 3i1t11 ILE 47 H -0.01 0.18 0.08 -0.55 8.25 7.94 3i1t11 ILE 47 HA 0.07 0.06 0.87 -0.75 4.18 4.42 3i1t11 ILE 47 HB -0.01 0.02 0.21 -0.04 1.89 2.07 3i1t11 ILE 47 HG12 0.01 0.04 -0.01 -0.04 1.49 1.50 3i1t11 ILE 47 HG13 0.04 0.05 -0.14 -0.04 1.21 1.12 3i1t11 ILE 47 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 3i1t11 ILE 47 HD13 0.01 -0.02 0.04 -0.04 0.88 0.86 3i1t11 TYR 48 H 0.20 0.01 0.20 -0.55 8.29 8.16 3i1t11 TYR 48 HA -0.03 0.11 0.64 -0.75 4.56 4.52 3i1t11 TYR 48 HB2 -0.14 -0.13 0.10 -0.04 3.06 2.85 3i1t11 TYR 48 HB3 -0.10 0.09 -0.14 -0.04 2.98 2.79 3i1t11 TYR 48 HD2 -0.07 0.09 -0.32 -0.04 7.15 6.81 3i1t11 TYR 48 HE2 -0.02 -0.02 -0.14 -0.04 6.85 6.63 3i1t11 LYS 49 H -0.00 0.44 0.27 -0.55 8.42 8.58 3i1t11 LYS 49 HA 0.05 0.27 0.92 -0.75 4.32 4.81 3i1t11 LYS 49 HB2 0.01 -0.13 0.06 -0.04 1.87 1.78 3i1t11 LYS 49 HB3 0.01 0.01 -0.16 -0.04 1.79 1.61 3i1t11 LYS 49 HG2 -0.03 0.06 -0.04 -0.04 1.46 1.41 3i1t11 LYS 49 HG3 -0.00 0.02 -0.29 -0.04 1.46 1.14 3i1t11 LYS 49 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.55 3i1t11 LYS 49 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 3i1t11 LYS 49 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.94 3i1t11 LYS 49 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.87 3i1t11 GLU 50 H 0.02 0.05 -0.02 -0.55 8.60 8.11 3i1t11 GLU 50 HA 0.02 -0.08 0.39 -0.75 4.29 3.86 3i1t11 GLU 50 HB2 0.01 -0.00 -0.10 -0.04 2.09 1.96 3i1t11 GLU 50 HB3 0.03 0.15 0.36 -0.04 1.99 2.49 3i1t11 GLU 50 HG2 0.01 -0.10 0.07 -0.04 2.34 2.28 3i1t11 GLU 50 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 3i1t11 ALA 51 H 0.02 0.08 0.00 -0.55 8.40 7.96 3i1t11 ALA 51 HA 0.03 0.13 0.47 -0.75 4.34 4.22 3i1t11 ALA 51 HB3 0.04 0.04 -0.03 -0.04 1.41 1.42 3i1t11 LYS 52 H 0.01 0.15 -0.04 -0.55 8.42 7.99 3i1t11 LYS 52 HA 0.00 0.07 0.19 -0.75 4.32 3.83 3i1t11 LYS 52 HB2 0.01 0.60 0.67 -0.04 1.87 3.11 3i1t11 LYS 52 HB3 0.00 -0.01 0.13 -0.04 1.79 1.87 3i1t11 LYS 52 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.36 3i1t11 LYS 52 HG3 0.01 -0.02 -0.32 -0.04 1.46 1.09 3i1t11 LYS 52 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 3i1t11 LYS 52 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.55 3i1t11 LYS 52 HE2 0.01 -0.17 -0.10 -0.04 2.99 2.68 3i1t11 LYS 52 HE3 0.01 0.05 -0.20 -0.04 2.99 2.81