============================================================================= 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 10 1.000 -22.128 5.107 -17.858 -99.200 -91.000 PHE 14 1.000 -15.984 -5.789 -5.904 -99.200 -91.000 TYR 29 0.840 -6.202 -12.835 -7.572 -99.200 -91.000 TRP 37 1.040 0.022 -6.091 -10.897 -99.200 -91.000 TRP6 37 1.020 0.617 -4.524 -12.559 -99.200 -91.000 HIS 38 0.900 -4.489 -11.042 -16.524 -99.200 -91.000 PHE 42 1.000 3.827 -8.211 -11.137 -99.200 -91.000 PHE 48 1.000 8.606 -4.864 -21.805 -99.200 -91.000 PHE 51 1.000 8.963 -9.087 -12.456 -99.200 -91.000 PHE 56 1.000 6.932 -6.919 -7.476 -99.200 -91.000 PHE 57 1.000 14.277 -6.789 -6.507 -99.200 -91.000 PHE 64 1.000 10.907 -0.873 -13.975 -99.200 -91.000 HIS 68 0.900 16.882 -3.809 -17.421 -99.200 -91.000 TYR 69 0.840 14.791 -2.416 -7.178 -99.200 -91.000 HIS 70 0.900 19.487 -4.487 -7.048 -99.200 -91.000 HIS 71 0.900 22.430 -0.105 -15.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3hA1 GLY 1 HA2 0.00 -0.06 0.15 -0.51 4.01 3.59 1x3hA1 GLY 1 HA3 0.00 -0.03 0.21 -0.51 4.01 3.68 1x3hA1 SER 2 H 0.00 0.19 0.03 -0.55 8.46 8.14 1x3hA1 SER 2 HA 0.00 0.02 0.58 -0.75 4.49 4.34 1x3hA1 SER 2 HB2 0.00 0.14 -0.11 -0.04 3.95 3.94 1x3hA1 SER 2 HB3 0.00 -0.03 -0.00 -0.04 3.93 3.86 1x3hA1 SER 3 H 0.00 0.17 0.15 -0.55 8.46 8.24 1x3hA1 SER 3 HA 0.00 0.24 0.95 -0.75 4.49 4.93 1x3hA1 SER 3 HB2 0.00 -0.04 0.11 -0.04 3.95 3.98 1x3hA1 SER 3 HB3 0.00 0.03 -0.05 -0.04 3.93 3.87 1x3hA1 GLY 4 H 0.00 0.19 0.16 -0.55 8.43 8.24 1x3hA1 GLY 4 HA2 0.00 0.01 0.35 -0.51 4.01 3.85 1x3hA1 GLY 4 HA3 0.00 0.15 0.57 -0.51 4.01 4.22 1x3hA1 SER 5 H 0.00 0.21 0.09 -0.55 8.46 8.22 1x3hA1 SER 5 HA -0.00 0.07 0.54 -0.75 4.49 4.34 1x3hA1 SER 5 HB2 -0.00 0.08 -0.25 -0.04 3.95 3.74 1x3hA1 SER 5 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.84 1x3hA1 SER 6 H -0.00 0.24 0.17 -0.55 8.46 8.33 1x3hA1 SER 6 HA 0.01 0.17 0.86 -0.75 4.49 4.77 1x3hA1 SER 6 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 1x3hA1 SER 6 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 1x3hA1 GLY 7 H 0.01 0.08 0.08 -0.55 8.43 8.05 1x3hA1 GLY 7 HA2 -0.01 -0.01 0.41 -0.51 4.01 3.89 1x3hA1 GLY 7 HA3 -0.02 0.21 0.87 -0.51 4.01 4.56 1x3hA1 LYS 8 H -0.08 0.10 0.17 -0.55 8.42 8.07 1x3hA1 LYS 8 HA -0.17 0.26 0.88 -0.75 4.32 4.54 1x3hA1 LYS 8 HB2 -0.42 -0.05 0.00 -0.04 1.87 1.36 1x3hA1 LYS 8 HB3 -0.68 0.01 -0.00 -0.04 1.79 1.08 1x3hA1 LYS 8 HG2 -0.18 0.02 -0.05 -0.04 1.46 1.21 1x3hA1 LYS 8 HG3 -0.14 0.12 -0.06 -0.04 1.46 1.33 1x3hA1 LYS 8 HD2 -0.04 0.09 -0.22 -0.04 1.69 1.48 1x3hA1 LYS 8 HD3 -0.05 -0.27 -0.38 -0.04 1.68 0.93 1x3hA1 LYS 8 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 1x3hA1 LYS 8 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.96 1x3hA1 ASP 9 H -0.31 0.19 0.08 -0.55 8.40 7.81 1x3hA1 ASP 9 HA -0.13 0.17 0.96 -0.75 4.63 4.88 1x3hA1 ASP 9 HB2 -0.07 0.06 0.04 -0.04 2.71 2.70 1x3hA1 ASP 9 HB3 -0.08 0.02 0.01 -0.04 2.70 2.61 1x3hA1 PHE 10 H -0.01 0.18 0.04 -0.55 8.34 8.00 1x3hA1 PHE 10 HA -0.00 0.19 0.77 -0.75 4.62 4.82 1x3hA1 PHE 10 HB2 0.00 0.04 -0.01 -0.04 3.15 3.13 1x3hA1 PHE 10 HB3 -0.00 -0.02 0.10 -0.04 3.06 3.09 1x3hA1 PHE 10 HD2 -0.00 0.03 -0.02 -0.04 7.28 7.25 1x3hA1 PHE 10 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 1x3hA1 PHE 10 HZ -0.00 0.01 -0.04 -0.04 7.32 7.25 1x3hA1 LEU 11 H 0.21 0.12 0.11 -0.55 8.37 8.26 1x3hA1 LEU 11 HA 0.06 0.03 0.36 -0.75 4.35 4.04 1x3hA1 LEU 11 HB2 0.05 -0.00 0.18 -0.04 1.64 1.84 1x3hA1 LEU 11 HB3 0.05 -0.00 0.21 -0.04 1.64 1.85 1x3hA1 LEU 11 HG 0.02 -0.06 -0.02 -0.04 1.64 1.55 1x3hA1 LEU 11 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 1x3hA1 LEU 11 HD23 0.00 0.03 0.06 -0.04 0.89 0.93 1x3hA1 ALA 12 H 0.04 0.15 0.23 -0.55 8.40 8.27 1x3hA1 ALA 12 HA 0.06 0.14 0.69 -0.75 4.34 4.47 1x3hA1 ALA 12 HB3 0.03 -0.00 0.17 -0.04 1.41 1.57 1x3hA1 MET 13 H 0.04 0.29 -0.67 -0.55 8.47 7.59 1x3hA1 MET 13 HA 0.07 0.04 0.67 -0.75 4.52 4.54 1x3hA1 MET 13 HB2 -0.06 0.01 -0.04 -0.04 2.15 2.01 1x3hA1 MET 13 HB3 -0.01 0.07 -0.16 -0.04 2.03 1.89 1x3hA1 MET 13 HG2 -0.00 -0.15 -0.06 -0.04 2.63 2.37 1x3hA1 MET 13 HG3 -0.05 0.14 -0.11 -0.04 2.56 2.50 1x3hA1 MET 13 HE3 -0.00 -0.02 -0.11 -0.04 2.10 1.93 1x3hA1 PHE 14 H 0.24 0.06 0.12 -0.55 8.34 8.21 1x3hA1 PHE 14 HA -0.03 0.19 0.73 -0.75 4.62 4.76 1x3hA1 PHE 14 HB2 -0.03 0.02 0.05 -0.04 3.15 3.15 1x3hA1 PHE 14 HB3 -0.02 -0.03 0.06 -0.04 3.06 3.03 1x3hA1 PHE 14 HD2 -0.03 0.00 -0.03 -0.04 7.28 7.18 1x3hA1 PHE 14 HE2 -0.03 0.00 -0.02 -0.04 7.38 7.30 1x3hA1 PHE 14 HZ -0.03 0.00 -0.01 -0.04 7.32 7.24 1x3hA1 SER 15 H -0.94 -0.11 0.08 -0.55 8.46 6.94 1x3hA1 SER 15 HA -1.09 0.01 0.33 -0.75 4.49 2.98 1x3hA1 SER 15 HB2 -0.36 -0.01 -0.02 -0.04 3.95 3.53 1x3hA1 SER 15 HB3 -0.43 0.10 0.09 -0.04 3.93 3.64 1x3hA1 PRO 16 HA -0.20 0.15 0.45 -0.51 4.44 4.33 1x3hA1 PRO 16 HB2 -0.24 -0.07 0.07 -0.04 2.28 2.00 1x3hA1 PRO 16 HB3 -0.18 0.07 0.15 -0.04 2.02 2.01 1x3hA1 PRO 16 HG2 -0.33 0.03 -0.01 -0.04 2.03 1.69 1x3hA1 PRO 16 HG3 -0.21 0.03 0.03 -0.04 2.03 1.85 1x3hA1 PRO 16 HD2 -0.39 0.08 0.20 -0.04 3.68 3.52 1x3hA1 PRO 16 HD3 -0.32 0.12 0.16 -0.04 3.65 3.57 1x3hA1 LYS 17 H -0.25 0.21 0.16 -0.55 8.42 7.99 1x3hA1 LYS 17 HA -0.24 0.11 0.71 -0.75 4.32 4.14 1x3hA1 LYS 17 HB2 -0.17 -0.00 -0.17 -0.04 1.87 1.48 1x3hA1 LYS 17 HB3 -0.15 -0.15 -0.57 -0.04 1.79 0.88 1x3hA1 LYS 17 HG2 -0.14 -0.06 -0.60 -0.04 1.46 0.62 1x3hA1 LYS 17 HG3 -0.16 0.04 -0.86 -0.04 1.46 0.44 1x3hA1 LYS 17 HD2 -0.09 -0.02 -0.17 -0.04 1.69 1.36 1x3hA1 LYS 17 HD3 -0.08 0.23 -0.31 -0.04 1.68 1.48 1x3hA1 LYS 17 HE2 -0.07 -0.08 -0.12 -0.04 2.99 2.68 1x3hA1 LYS 17 HE3 -0.08 0.04 -0.16 -0.04 2.99 2.75 1x3hA1 CYS 18 H -0.36 0.46 0.18 -0.55 8.50 8.24 1x3hA1 CYS 18 HA -0.49 0.14 0.22 -0.75 4.58 3.69 1x3hA1 CYS 18 HB2 -0.92 0.07 -0.02 -0.04 2.97 2.06 1x3hA1 CYS 18 HB3 -0.38 -0.04 0.18 -0.04 2.97 2.70 1x3hA1 GLY 19 H -1.21 0.20 0.34 -0.55 8.43 7.21 1x3hA1 GLY 19 HA2 -0.58 0.20 0.58 -0.51 4.01 3.71 1x3hA1 GLY 19 HA3 -1.98 0.07 0.47 -0.51 4.01 2.07 1x3hA1 GLY 20 H -0.11 -0.02 -0.83 -0.55 8.43 6.92 1x3hA1 GLY 20 HA2 0.14 0.28 0.74 -0.51 4.01 4.66 1x3hA1 GLY 20 HA3 0.22 -0.03 0.22 -0.51 4.01 3.90 1x3hA1 CYS 21 H 0.05 -0.12 0.09 -0.55 8.50 7.98 1x3hA1 CYS 21 HA 0.05 0.30 0.85 -0.75 4.58 5.02 1x3hA1 CYS 21 HB2 0.14 -0.08 -0.01 -0.04 2.97 2.97 1x3hA1 CYS 21 HB3 0.07 0.09 0.08 -0.04 2.97 3.17 1x3hA1 ASN 22 H -0.07 0.01 0.05 -0.55 8.53 7.97 1x3hA1 ASN 22 HA -0.12 0.16 0.23 -0.75 4.76 4.28 1x3hA1 ASN 22 HB2 -0.02 0.23 0.06 -0.04 2.88 3.10 1x3hA1 ASN 22 HB3 -0.05 -0.01 0.14 -0.04 2.79 2.83 1x3hA1 ASN 22 HD21 -0.00 0.05 -0.69 -0.04 7.03 6.35 1x3hA1 ASN 22 HD22 -0.01 0.05 -0.26 -0.04 7.74 7.48 1x3hA1 ARG 23 H -0.06 -0.13 -0.11 -0.55 8.46 7.61 1x3hA1 ARG 23 HA -0.02 0.32 0.83 -0.75 4.34 4.72 1x3hA1 ARG 23 HB2 0.20 -0.19 -0.04 -0.04 1.90 1.84 1x3hA1 ARG 23 HB3 0.10 0.08 -0.12 -0.04 1.80 1.82 1x3hA1 ARG 23 HG2 0.03 0.16 -0.27 -0.04 1.67 1.55 1x3hA1 ARG 23 HG3 0.07 -0.06 -0.08 -0.04 1.67 1.57 1x3hA1 ARG 23 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 1x3hA1 ARG 23 HD3 0.01 0.08 0.02 -0.04 3.22 3.29 1x3hA1 PRO 24 HA -0.15 0.36 0.49 -0.51 4.44 4.63 1x3hA1 PRO 24 HB2 -0.09 -0.01 0.02 -0.04 2.28 2.16 1x3hA1 PRO 24 HB3 -0.10 0.09 0.03 -0.04 2.02 1.99 1x3hA1 PRO 24 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.07 1x3hA1 PRO 24 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 1x3hA1 PRO 24 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 1x3hA1 PRO 24 HD3 -0.04 0.22 0.17 -0.04 3.65 3.96 1x3hA1 VAL 25 H -0.21 0.24 0.22 -0.55 8.24 7.94 1x3hA1 VAL 25 HA 0.02 0.05 0.54 -0.75 4.13 3.99 1x3hA1 VAL 25 HB -0.06 0.01 -0.14 -0.04 2.12 1.88 1x3hA1 VAL 25 HG13 -0.25 0.02 -0.10 -0.04 0.97 0.60 1x3hA1 VAL 25 HG23 -0.30 -0.01 -0.07 -0.04 0.95 0.53 1x3hA1 LEU 26 H 0.01 0.09 0.11 -0.55 8.37 8.03 1x3hA1 LEU 26 HA -0.20 0.22 0.85 -0.75 4.35 4.47 1x3hA1 LEU 26 HB2 -0.00 -0.08 0.11 -0.04 1.64 1.63 1x3hA1 LEU 26 HB3 -0.03 0.00 0.01 -0.04 1.64 1.58 1x3hA1 LEU 26 HG -0.12 0.13 -0.46 -0.04 1.64 1.15 1x3hA1 LEU 26 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.75 1x3hA1 LEU 26 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1x3hA1 GLU 27 H 0.07 0.11 0.17 -0.55 8.60 8.40 1x3hA1 GLU 27 HA 0.14 0.18 0.94 -0.75 4.29 4.80 1x3hA1 GLU 27 HB2 0.05 0.03 0.03 -0.04 2.09 2.16 1x3hA1 GLU 27 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 1x3hA1 GLU 27 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1x3hA1 GLU 27 HG3 0.04 -0.07 0.15 -0.04 2.34 2.42 1x3hA1 ASN 28 H 0.08 0.17 0.16 -0.55 8.53 8.40 1x3hA1 ASN 28 HA 0.01 0.05 0.34 -0.75 4.76 4.42 1x3hA1 ASN 28 HB2 0.05 -0.06 -0.22 -0.04 2.88 2.60 1x3hA1 ASN 28 HB3 0.07 0.09 0.30 -0.04 2.79 3.22 1x3hA1 ASN 28 HD21 0.02 -0.01 -0.00 -0.04 7.03 7.00 1x3hA1 ASN 28 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1x3hA1 TYR 29 H 0.03 0.11 -0.10 -0.55 8.29 7.77 1x3hA1 TYR 29 HA 0.05 0.20 0.96 -0.75 4.56 5.02 1x3hA1 TYR 29 HB2 -0.05 0.04 0.04 -0.04 3.06 3.05 1x3hA1 TYR 29 HB3 0.00 -0.10 -0.37 -0.04 2.98 2.48 1x3hA1 TYR 29 HD2 -0.04 0.10 -0.25 -0.04 7.15 6.92 1x3hA1 TYR 29 HE2 -0.03 0.01 -0.10 -0.04 6.85 6.69 1x3hA1 LEU 30 H 0.10 0.40 0.19 -0.55 8.37 8.50 1x3hA1 LEU 30 HA -0.22 0.25 0.82 -0.75 4.35 4.45 1x3hA1 LEU 30 HB2 -0.26 -0.10 -0.14 -0.04 1.64 1.10 1x3hA1 LEU 30 HB3 -0.26 0.02 -0.00 -0.04 1.64 1.35 1x3hA1 LEU 30 HG -0.05 0.08 -0.34 -0.04 1.64 1.28 1x3hA1 LEU 30 HD13 0.09 0.06 -0.63 -0.04 0.93 0.40 1x3hA1 LEU 30 HD23 -0.06 0.02 -0.15 -0.04 0.89 0.66 1x3hA1 SER 31 H -0.15 0.18 0.04 -0.55 8.46 7.99 1x3hA1 SER 31 HA 0.08 0.38 1.04 -0.75 4.49 5.23 1x3hA1 SER 31 HB2 -0.04 -0.04 0.06 -0.04 3.95 3.89 1x3hA1 SER 31 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 1x3hA1 ALA 32 H 0.24 0.46 0.05 -0.55 8.40 8.60 1x3hA1 ALA 32 HA 0.03 0.16 0.88 -0.75 4.34 4.66 1x3hA1 ALA 32 HB3 -0.49 0.00 -0.12 -0.04 1.41 0.77 1x3hA1 MET 33 H 0.21 0.15 0.09 -0.55 8.47 8.37 1x3hA1 MET 33 HA 0.16 0.03 0.30 -0.75 4.52 4.26 1x3hA1 MET 33 HB2 0.45 0.16 -0.11 -0.04 2.15 2.60 1x3hA1 MET 33 HB3 0.23 0.06 0.12 -0.04 2.03 2.40 1x3hA1 MET 33 HG2 0.21 -0.04 -0.06 -0.04 2.63 2.70 1x3hA1 MET 33 HG3 0.29 -0.12 -0.18 -0.04 2.56 2.51 1x3hA1 MET 33 HE3 0.08 -0.04 -0.39 -0.04 2.10 1.71 1x3hA1 ASP 34 H 0.10 0.03 -0.27 -0.55 8.40 7.71 1x3hA1 ASP 34 HA 0.06 -0.01 0.19 -0.75 4.63 4.11 1x3hA1 ASP 34 HB2 0.06 -0.09 -0.16 -0.04 2.71 2.47 1x3hA1 ASP 34 HB3 0.05 0.18 0.04 -0.04 2.70 2.93 1x3hA1 THR 35 H 0.13 0.32 -0.68 -0.55 8.28 7.51 1x3hA1 THR 35 HA -0.05 0.12 0.70 -0.75 4.39 4.41 1x3hA1 THR 35 HB -0.03 0.11 -0.13 -0.04 4.32 4.23 1x3hA1 THR 35 HG23 -0.03 -0.04 -0.14 -0.04 1.22 0.97 1x3hA1 VAL 36 H -0.28 0.17 0.16 -0.55 8.24 7.73 1x3hA1 VAL 36 HA 0.04 0.36 1.05 -0.75 4.13 4.82 1x3hA1 VAL 36 HB -0.02 0.03 0.08 -0.04 2.12 2.17 1x3hA1 VAL 36 HG13 -0.12 0.01 -0.14 -0.04 0.97 0.68 1x3hA1 VAL 36 HG23 -0.31 -0.02 -0.35 -0.04 0.95 0.23 1x3hA1 TRP 37 H 0.08 0.47 0.23 -0.55 7.97 8.20 1x3hA1 TRP 37 HA -0.16 -0.07 0.79 -0.75 4.62 4.42 1x3hA1 TRP 37 HB2 -0.61 0.01 -0.12 -0.04 3.23 2.46 1x3hA1 TRP 37 HB3 -0.09 -0.09 0.15 -0.04 3.23 3.17 1x3hA1 TRP 37 HD1 -0.41 -0.16 -0.49 -0.04 7.22 6.12 1x3hA1 TRP 37 HE1 -0.07 0.23 -0.31 -0.04 10.20 10.01 1x3hA1 TRP 37 HE3 0.20 -0.15 -0.04 -0.04 7.59 7.56 1x3hA1 TRP 37 HZ2 0.09 0.05 -0.07 -0.04 7.44 7.47 1x3hA1 TRP 37 HZ3 0.12 0.25 -0.06 -0.04 7.13 7.40 1x3hA1 TRP 37 HH2 0.08 0.12 0.08 -0.04 7.19 7.43 1x3hA1 HIS 38 H 0.39 0.10 0.23 -0.55 8.41 8.59 1x3hA1 HIS 38 HA 0.12 0.40 1.05 -0.75 4.63 5.44 1x3hA1 HIS 38 HB2 0.17 -0.08 0.21 -0.04 3.26 3.52 1x3hA1 HIS 38 HB3 0.11 -0.04 0.10 -0.04 3.20 3.32 1x3hA1 HIS 38 HD2 0.07 0.18 0.08 -0.04 6.97 7.26 1x3hA1 HIS 38 HE1 -0.00 0.03 -0.07 -0.04 7.75 7.66 1x3hA1 PRO 39 HA 0.15 0.09 0.34 -0.51 4.44 4.51 1x3hA1 PRO 39 HB2 0.07 0.03 0.11 -0.04 2.28 2.45 1x3hA1 PRO 39 HB3 0.07 0.03 0.06 -0.04 2.02 2.13 1x3hA1 PRO 39 HG2 0.07 -0.02 0.03 -0.04 2.03 2.07 1x3hA1 PRO 39 HG3 0.08 0.27 0.20 -0.04 2.03 2.54 1x3hA1 PRO 39 HD2 0.24 0.01 0.30 -0.04 3.68 4.19 1x3hA1 PRO 39 HD3 0.20 0.31 0.41 -0.04 3.65 4.53 1x3hA1 GLU 40 H 0.20 -0.27 -1.01 -0.55 8.60 6.97 1x3hA1 GLU 40 HA 0.07 0.25 0.82 -0.75 4.29 4.68 1x3hA1 GLU 40 HB2 0.03 0.06 -0.01 -0.04 2.09 2.13 1x3hA1 GLU 40 HB3 0.03 0.04 -0.15 -0.04 1.99 1.87 1x3hA1 GLU 40 HG2 0.02 -0.15 -0.03 -0.04 2.34 2.13 1x3hA1 GLU 40 HG3 0.06 0.05 -0.23 -0.04 2.34 2.19 1x3hA1 CYS 41 H 0.25 -0.20 -0.02 -0.55 8.50 7.98 1x3hA1 CYS 41 HA 0.16 0.25 0.65 -0.75 4.58 4.89 1x3hA1 CYS 41 HB2 0.38 -0.14 0.09 -0.04 2.97 3.26 1x3hA1 CYS 41 HB3 0.25 0.11 0.02 -0.04 2.97 3.31 1x3hA1 PHE 42 H 0.41 0.21 0.16 -0.55 8.34 8.56 1x3hA1 PHE 42 HA -0.01 0.03 0.33 -0.75 4.62 4.22 1x3hA1 PHE 42 HB2 0.14 -0.11 0.12 -0.04 3.15 3.26 1x3hA1 PHE 42 HB3 0.06 0.01 0.10 -0.04 3.06 3.19 1x3hA1 PHE 42 HD2 -0.64 0.01 -0.06 -0.04 7.28 6.55 1x3hA1 PHE 42 HE2 -1.63 0.03 -0.11 -0.04 7.38 5.62 1x3hA1 PHE 42 HZ -1.91 -0.04 -0.14 -0.04 7.32 5.19 1x3hA1 VAL 43 H -0.04 0.27 0.36 -0.55 8.24 8.29 1x3hA1 VAL 43 HA -0.65 0.04 0.61 -0.75 4.13 3.37 1x3hA1 VAL 43 HB -0.20 -0.11 -0.43 -0.04 2.12 1.33 1x3hA1 VAL 43 HG13 -0.02 0.04 -0.59 -0.04 0.97 0.36 1x3hA1 VAL 43 HG23 0.16 0.09 -0.11 -0.04 0.95 1.06 1x3hA1 CYS 44 H -0.56 0.39 0.08 -0.55 8.50 7.87 1x3hA1 CYS 44 HA 0.03 0.20 0.26 -0.75 4.58 4.33 1x3hA1 CYS 44 HB2 -0.12 0.12 0.13 -0.04 2.97 3.06 1x3hA1 CYS 44 HB3 -0.12 -0.26 0.13 -0.04 2.97 2.68 1x3hA1 GLY 45 H -0.02 -0.00 0.33 -0.55 8.43 8.19 1x3hA1 GLY 45 HA2 -0.77 0.29 0.81 -0.51 4.01 3.83 1x3hA1 GLY 45 HA3 -0.19 0.09 0.36 -0.51 4.01 3.76 1x3hA1 ASP 46 H -0.11 -0.18 0.14 -0.55 8.40 7.70 1x3hA1 ASP 46 HA -0.19 0.31 0.76 -0.75 4.63 4.75 1x3hA1 ASP 46 HB2 -0.93 -0.24 0.22 -0.04 2.71 1.73 1x3hA1 ASP 46 HB3 -0.69 0.10 0.02 -0.04 2.70 2.10 1x3hA1 CYS 47 H 0.03 -0.07 0.12 -0.55 8.50 8.03 1x3hA1 CYS 47 HA 0.15 0.23 0.49 -0.75 4.58 4.70 1x3hA1 CYS 47 HB2 0.09 0.10 0.05 -0.04 2.97 3.17 1x3hA1 CYS 47 HB3 0.26 0.01 0.09 -0.04 2.97 3.30 1x3hA1 PHE 48 H -0.20 -0.20 -0.52 -0.55 8.34 6.86 1x3hA1 PHE 48 HA -0.06 0.34 0.09 -0.75 4.62 4.23 1x3hA1 PHE 48 HB2 -0.01 0.16 -0.36 -0.04 3.15 2.90 1x3hA1 PHE 48 HB3 -0.02 -0.02 0.13 -0.04 3.06 3.11 1x3hA1 PHE 48 HD2 -0.00 0.03 -0.18 -0.04 7.28 7.09 1x3hA1 PHE 48 HE2 0.02 -0.04 0.03 -0.04 7.38 7.35 1x3hA1 PHE 48 HZ 0.03 -0.06 0.07 -0.04 7.32 7.31 1x3hA1 THR 49 H -0.11 -0.17 -0.13 -0.55 8.28 7.32 1x3hA1 THR 49 HA -0.06 0.27 0.77 -0.75 4.39 4.62 1x3hA1 THR 49 HB -0.03 0.04 -0.07 -0.04 4.32 4.21 1x3hA1 THR 49 HG23 -0.16 -0.03 -0.07 -0.04 1.22 0.92 1x3hA1 SER 50 H -0.11 0.14 0.15 -0.55 8.46 8.10 1x3hA1 SER 50 HA -0.24 0.23 0.45 -0.75 4.49 4.17 1x3hA1 SER 50 HB2 -0.04 0.14 0.08 -0.04 3.95 4.09 1x3hA1 SER 50 HB3 -0.04 -0.05 0.13 -0.04 3.93 3.92 1x3hA1 PHE 51 H -0.04 0.35 0.08 -0.55 8.34 8.17 1x3hA1 PHE 51 HA 0.04 0.08 0.59 -0.75 4.62 4.57 1x3hA1 PHE 51 HB2 0.00 0.07 0.06 -0.04 3.15 3.23 1x3hA1 PHE 51 HB3 0.06 0.02 0.02 -0.04 3.06 3.12 1x3hA1 PHE 51 HD2 -0.21 0.12 -0.22 -0.04 7.28 6.93 1x3hA1 PHE 51 HE2 -0.35 0.02 -0.56 -0.04 7.38 6.43 1x3hA1 PHE 51 HZ -0.19 -0.07 -0.74 -0.04 7.32 6.28 1x3hA1 SER 52 H 0.05 0.10 -0.65 -0.55 8.46 7.41 1x3hA1 SER 52 HA 0.08 0.19 0.58 -0.75 4.49 4.59 1x3hA1 SER 52 HB2 0.04 -0.03 -0.00 -0.04 3.95 3.92 1x3hA1 SER 52 HB3 0.03 -0.02 -0.02 -0.04 3.93 3.89 1x3hA1 THR 53 H 0.05 0.03 -0.03 -0.55 8.28 7.78 1x3hA1 THR 53 HA 0.04 0.05 0.34 -0.75 4.39 4.07 1x3hA1 THR 53 HB 0.05 0.03 -0.02 -0.04 4.32 4.34 1x3hA1 THR 53 HG23 0.02 -0.00 0.06 -0.04 1.22 1.26 1x3hA1 GLY 54 H 0.12 -0.02 -0.33 -0.55 8.43 7.65 1x3hA1 GLY 54 HA2 0.06 0.25 0.75 -0.51 4.01 4.56 1x3hA1 GLY 54 HA3 0.09 -0.09 0.31 -0.51 4.01 3.81 1x3hA1 SER 55 H 0.06 0.08 0.13 -0.55 8.46 8.19 1x3hA1 SER 55 HA 0.07 0.23 0.82 -0.75 4.49 4.86 1x3hA1 SER 55 HB2 -0.04 0.01 0.06 -0.04 3.95 3.94 1x3hA1 SER 55 HB3 -0.20 -0.01 0.06 -0.04 3.93 3.74 1x3hA1 PHE 56 H 0.21 0.12 0.15 -0.55 8.34 8.28 1x3hA1 PHE 56 HA -0.10 0.13 0.80 -0.75 4.62 4.69 1x3hA1 PHE 56 HB2 -1.81 0.02 0.09 -0.04 3.15 1.41 1x3hA1 PHE 56 HB3 -0.95 0.04 0.03 -0.04 3.06 2.14 1x3hA1 PHE 56 HD2 -0.54 -0.03 -0.00 -0.04 7.28 6.66 1x3hA1 PHE 56 HE2 -0.15 0.02 -0.14 -0.04 7.38 7.07 1x3hA1 PHE 56 HZ -0.05 -0.10 -0.08 -0.04 7.32 7.04 1x3hA1 PHE 57 H -0.25 0.38 0.28 -0.55 8.34 8.20 1x3hA1 PHE 57 HA -0.89 0.19 0.90 -0.75 4.62 4.06 1x3hA1 PHE 57 HB2 -0.74 -0.05 -0.08 -0.04 3.15 2.24 1x3hA1 PHE 57 HB3 -1.79 0.08 -0.07 -0.04 3.06 1.23 1x3hA1 PHE 57 HD2 -0.66 -0.01 -0.11 -0.04 7.28 6.47 1x3hA1 PHE 57 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.36 1x3hA1 PHE 57 HZ 0.04 0.00 -0.03 -0.04 7.32 7.29 1x3hA1 GLU 58 H -0.45 0.21 0.11 -0.55 8.60 7.92 1x3hA1 GLU 58 HA -0.08 0.20 0.81 -0.75 4.29 4.47 1x3hA1 GLU 58 HB2 -0.16 -0.01 -0.01 -0.04 2.09 1.88 1x3hA1 GLU 58 HB3 -0.12 0.04 0.18 -0.04 1.99 2.05 1x3hA1 GLU 58 HG2 0.06 -0.11 -0.28 -0.04 2.34 1.97 1x3hA1 GLU 58 HG3 0.09 0.01 -0.05 -0.04 2.34 2.34 1x3hA1 LEU 59 H 0.20 0.52 0.15 -0.55 8.37 8.69 1x3hA1 LEU 59 HA 0.18 0.19 0.96 -0.75 4.35 4.93 1x3hA1 LEU 59 HB2 0.47 -0.06 -0.14 -0.04 1.64 1.87 1x3hA1 LEU 59 HB3 0.45 0.03 0.15 -0.04 1.64 2.23 1x3hA1 LEU 59 HG 0.04 0.03 -0.10 -0.04 1.64 1.57 1x3hA1 LEU 59 HD13 -0.12 0.04 -0.01 -0.04 0.93 0.79 1x3hA1 LEU 59 HD23 -0.19 0.01 -0.06 -0.04 0.89 0.61 1x3hA1 ASP 60 H 0.10 0.21 0.04 -0.55 8.40 8.20 1x3hA1 ASP 60 HA 0.08 0.05 0.29 -0.75 4.63 4.29 1x3hA1 ASP 60 HB2 0.08 -0.04 -0.25 -0.04 2.71 2.46 1x3hA1 ASP 60 HB3 0.13 0.18 0.22 -0.04 2.70 3.19 1x3hA1 GLY 61 H 0.10 -0.04 -0.25 -0.55 8.43 7.70 1x3hA1 GLY 61 HA2 0.13 -0.06 0.21 -0.51 4.01 3.78 1x3hA1 GLY 61 HA3 0.12 0.15 0.45 -0.51 4.01 4.22 1x3hA1 ARG 62 H 0.10 -0.10 -0.27 -0.55 8.46 7.63 1x3hA1 ARG 62 HA -0.06 0.23 0.73 -0.75 4.34 4.48 1x3hA1 ARG 62 HB2 0.23 0.16 -0.04 -0.04 1.90 2.21 1x3hA1 ARG 62 HB3 -0.52 -0.02 -0.07 -0.04 1.80 1.16 1x3hA1 ARG 62 HG2 0.09 0.18 -0.57 -0.04 1.67 1.33 1x3hA1 ARG 62 HG3 0.15 -0.03 -0.10 -0.04 1.67 1.65 1x3hA1 ARG 62 HD2 0.07 -0.04 0.02 -0.04 3.22 3.23 1x3hA1 ARG 62 HD3 -0.09 -0.05 0.05 -0.04 3.22 3.09 1x3hA1 PRO 63 HA -0.15 0.06 0.48 -0.51 4.44 4.32 1x3hA1 PRO 63 HB2 -0.43 0.07 -0.17 -0.04 2.28 1.70 1x3hA1 PRO 63 HB3 -0.95 -0.05 -0.01 -0.04 2.02 0.97 1x3hA1 PRO 63 HG2 -0.38 0.17 0.14 -0.04 2.03 1.92 1x3hA1 PRO 63 HG3 -0.63 -0.01 0.06 -0.04 2.03 1.41 1x3hA1 PRO 63 HD2 -0.27 0.17 0.21 -0.04 3.68 3.75 1x3hA1 PRO 63 HD3 -0.26 0.13 0.08 -0.04 3.65 3.55 1x3hA1 PHE 64 H 0.02 0.44 0.39 -0.55 8.34 8.64 1x3hA1 PHE 64 HA 0.16 -0.06 0.90 -0.75 4.62 4.87 1x3hA1 PHE 64 HB2 0.16 0.11 0.01 -0.04 3.15 3.39 1x3hA1 PHE 64 HB3 0.15 -0.15 0.10 -0.04 3.06 3.11 1x3hA1 PHE 64 HD2 0.02 -0.19 0.09 -0.04 7.28 7.16 1x3hA1 PHE 64 HE2 -0.06 0.07 -0.00 -0.04 7.38 7.34 1x3hA1 PHE 64 HZ -0.03 0.07 -0.05 -0.04 7.32 7.28 1x3hA1 CYS 65 H 0.39 0.04 0.23 -0.55 8.50 8.61 1x3hA1 CYS 65 HA 0.49 0.27 0.86 -0.75 4.58 5.45 1x3hA1 CYS 65 HB2 0.16 0.11 0.08 -0.04 2.97 3.27 1x3hA1 CYS 65 HB3 0.14 0.03 0.07 -0.04 2.97 3.17 1x3hA1 GLU 66 H 0.13 0.29 0.14 -0.55 8.60 8.61 1x3hA1 GLU 66 HA -0.64 0.09 0.25 -0.75 4.29 3.24 1x3hA1 GLU 66 HB2 0.03 0.10 0.13 -0.04 2.09 2.30 1x3hA1 GLU 66 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.95 1x3hA1 GLU 66 HG2 -0.22 0.02 -0.14 -0.04 2.34 1.95 1x3hA1 GLU 66 HG3 -0.14 0.04 -0.00 -0.04 2.34 2.19 1x3hA1 LEU 67 H -0.01 0.06 -0.26 -0.55 8.37 7.61 1x3hA1 LEU 67 HA -0.08 0.10 0.33 -0.75 4.35 3.94 1x3hA1 LEU 67 HB2 -0.08 0.02 0.09 -0.04 1.64 1.63 1x3hA1 LEU 67 HB3 -0.16 -0.18 0.10 -0.04 1.64 1.36 1x3hA1 LEU 67 HG -0.26 0.05 -0.11 -0.04 1.64 1.28 1x3hA1 LEU 67 HD13 -0.11 0.01 0.02 -0.04 0.93 0.81 1x3hA1 LEU 67 HD23 -0.35 0.00 -0.01 -0.04 0.89 0.49 1x3hA1 HIS 68 H 0.00 0.01 -0.05 -0.55 8.41 7.83 1x3hA1 HIS 68 HA -0.02 0.12 0.52 -0.75 4.63 4.50 1x3hA1 HIS 68 HB2 0.03 -0.17 0.25 -0.04 3.26 3.33 1x3hA1 HIS 68 HB3 -0.12 0.09 0.02 -0.04 3.20 3.14 1x3hA1 HIS 68 HD2 -0.09 0.10 0.02 -0.04 6.97 6.94 1x3hA1 HIS 68 HE1 -0.02 0.07 -0.04 -0.04 7.75 7.72 1x3hA1 TYR 69 H 0.20 0.41 -0.03 -0.55 8.29 8.32 1x3hA1 TYR 69 HA -0.15 0.02 0.22 -0.75 4.56 3.89 1x3hA1 TYR 69 HB2 -0.00 -0.10 -0.29 -0.04 3.06 2.62 1x3hA1 TYR 69 HB3 -0.33 -0.01 -0.31 -0.04 2.98 2.30 1x3hA1 TYR 69 HD2 -0.42 0.00 -0.21 -0.04 7.15 6.48 1x3hA1 TYR 69 HE2 -0.21 0.06 -0.17 -0.04 6.85 6.50 1x3hA1 HIS 70 H 0.12 0.68 -0.46 -0.55 8.41 8.20 1x3hA1 HIS 70 HA -0.33 0.02 0.47 -0.75 4.63 4.03 1x3hA1 HIS 70 HB2 -0.06 0.19 0.11 -0.04 3.26 3.46 1x3hA1 HIS 70 HB3 -0.07 -0.04 -0.04 -0.04 3.20 3.01 1x3hA1 HIS 70 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.88 1x3hA1 HIS 70 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.62 1x3hA1 HIS 71 H 0.12 0.39 0.10 -0.55 8.41 8.47 1x3hA1 HIS 71 HA -0.04 -0.07 0.37 -0.75 4.63 4.14 1x3hA1 HIS 71 HB2 -0.04 0.08 0.25 -0.04 3.26 3.51 1x3hA1 HIS 71 HB3 0.00 -0.03 0.13 -0.04 3.20 3.26 1x3hA1 HIS 71 HD2 -0.04 -0.04 0.05 -0.04 6.97 6.90 1x3hA1 HIS 71 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.70 1x3hA1 ARG 72 H -0.04 0.59 -0.29 -0.55 8.46 8.16 1x3hA1 ARG 72 HA -0.11 0.07 0.18 -0.75 4.34 3.73 1x3hA1 ARG 72 HB2 -0.26 0.02 -0.06 -0.04 1.90 1.56 1x3hA1 ARG 72 HB3 -0.22 0.06 -0.17 -0.04 1.80 1.43 1x3hA1 ARG 72 HG2 -0.17 0.05 -0.05 -0.04 1.67 1.47 1x3hA1 ARG 72 HG3 -0.17 -0.10 -0.09 -0.04 1.67 1.26 1x3hA1 ARG 72 HD2 -0.63 -0.12 -0.07 -0.04 3.22 2.37 1x3hA1 ARG 72 HD3 -0.68 -0.04 -0.11 -0.04 3.22 2.35 1x3hA1 ARG 73 H -0.29 0.29 -0.25 -0.55 8.46 7.65 1x3hA1 ARG 73 HA -0.20 -0.05 0.27 -0.75 4.34 3.61 1x3hA1 ARG 73 HB2 -0.33 0.14 0.21 -0.04 1.90 1.89 1x3hA1 ARG 73 HB3 -0.21 -0.08 -0.03 -0.04 1.80 1.43 1x3hA1 ARG 73 HG2 -0.30 -0.05 0.04 -0.04 1.67 1.32 1x3hA1 ARG 73 HG3 -0.68 0.15 0.09 -0.04 1.67 1.19 1x3hA1 ARG 73 HD2 -0.55 -0.07 -0.03 -0.04 3.22 2.53 1x3hA1 ARG 73 HD3 -0.75 -0.04 -0.03 -0.04 3.22 2.36 1x3hA1 GLY 74 H -0.16 0.40 -0.32 -0.55 8.43 7.80 1x3hA1 GLY 74 HA2 -0.10 0.01 0.47 -0.51 4.01 3.88 1x3hA1 GLY 74 HA3 -0.12 -0.16 0.34 -0.51 4.01 3.56 1x3hA1 SER 75 H -0.21 -0.00 0.10 -0.55 8.46 7.80 1x3hA1 SER 75 HA -0.12 -0.04 0.43 -0.75 4.49 4.00 1x3hA1 SER 75 HB2 -0.14 -0.03 0.09 -0.04 3.95 3.82 1x3hA1 SER 75 HB3 -0.17 -0.07 0.16 -0.04 3.93 3.80 1x3hA1 GLY 76 H -0.09 0.21 0.38 -0.55 8.43 8.38 1x3hA1 GLY 76 HA2 -0.06 -0.13 0.32 -0.51 4.01 3.63 1x3hA1 GLY 76 HA3 -0.09 0.16 0.60 -0.51 4.01 4.17 1x3hA1 PRO 77 HA -0.04 0.01 0.51 -0.51 4.44 4.41 1x3hA1 PRO 77 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.21 1x3hA1 PRO 77 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 1x3hA1 PRO 77 HG2 -0.04 0.03 0.13 -0.04 2.03 2.10 1x3hA1 PRO 77 HG3 -0.03 -0.00 0.09 -0.04 2.03 2.05 1x3hA1 PRO 77 HD2 -0.05 0.13 0.22 -0.04 3.68 3.93 1x3hA1 PRO 77 HD3 -0.04 0.06 0.18 -0.04 3.65 3.81 1x3hA1 SER 78 H -0.04 0.19 0.28 -0.55 8.46 8.34 1x3hA1 SER 78 HA -0.05 0.07 0.71 -0.75 4.49 4.46 1x3hA1 SER 78 HB2 -0.07 0.09 0.06 -0.04 3.95 3.99 1x3hA1 SER 78 HB3 -0.07 -0.07 0.01 -0.04 3.93 3.76 1x3hA1 SER 79 H -0.02 0.18 0.15 -0.55 8.46 8.22 1x3hA1 SER 79 HA -0.01 0.18 0.95 -0.75 4.49 4.85 1x3hA1 SER 79 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 1x3hA1 SER 79 HB3 0.00 0.00 0.06 -0.04 3.93 3.96 1x3hA1 GLY 80 H -0.01 0.11 0.07 -0.55 8.43 8.05 1x3hA1 GLY 80 HA2 -0.00 0.25 0.76 -0.51 4.01 4.51 1x3hA1 GLY 80 HA3 -0.01 0.07 0.16 -0.51 4.01 3.72