============================================================================= 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. TYR 24 0.840 3.580 7.270 -7.473 -99.200 -91.000 TYR 26 0.840 4.968 7.390 3.453 -99.200 -91.000 PHE 45 1.000 -4.429 -4.030 9.231 -99.200 -91.000 TRP 54 1.040 -2.531 9.182 6.458 -99.200 -91.000 TRP6 54 1.020 -0.227 8.742 6.200 -99.200 -91.000 TYR 70 0.840 2.862 8.435 -1.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x43A20 GLY 1 HA2 0.01 -0.04 0.20 -0.51 4.01 3.67 1x43A20 GLY 1 HA3 0.00 -0.05 0.16 -0.51 4.01 3.62 1x43A20 SER 2 H 0.00 0.26 0.14 -0.55 8.46 8.32 1x43A20 SER 2 HA 0.01 0.12 0.56 -0.75 4.49 4.42 1x43A20 SER 2 HB2 0.01 -0.05 0.03 -0.04 3.95 3.89 1x43A20 SER 2 HB3 0.01 0.09 -0.25 -0.04 3.93 3.74 1x43A20 SER 3 H 0.00 0.21 0.03 -0.55 8.46 8.16 1x43A20 SER 3 HA 0.00 -0.02 0.54 -0.75 4.49 4.26 1x43A20 SER 3 HB2 0.00 -0.01 0.07 -0.04 3.95 3.98 1x43A20 SER 3 HB3 0.00 0.13 -0.18 -0.04 3.93 3.84 1x43A20 GLY 4 H 0.00 0.07 0.11 -0.55 8.43 8.07 1x43A20 GLY 4 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1x43A20 GLY 4 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1x43A20 SER 5 H 0.00 0.19 0.21 -0.55 8.46 8.31 1x43A20 SER 5 HA 0.00 0.01 0.46 -0.75 4.49 4.21 1x43A20 SER 5 HB2 0.00 0.32 -0.22 -0.04 3.95 4.02 1x43A20 SER 5 HB3 0.00 -0.02 -0.08 -0.04 3.93 3.80 1x43A20 SER 6 H 0.00 0.12 0.15 -0.55 8.46 8.18 1x43A20 SER 6 HA 0.00 0.06 0.55 -0.75 4.49 4.35 1x43A20 SER 6 HB2 0.00 0.02 0.12 -0.04 3.95 4.05 1x43A20 SER 6 HB3 0.00 0.00 0.03 -0.04 3.93 3.92 1x43A20 GLY 7 H 0.00 0.14 0.12 -0.55 8.43 8.14 1x43A20 GLY 7 HA2 0.00 0.01 0.41 -0.51 4.01 3.92 1x43A20 GLY 7 HA3 0.00 0.12 0.36 -0.51 4.01 3.98 1x43A20 LEU 8 H -0.00 0.24 0.14 -0.55 8.37 8.20 1x43A20 LEU 8 HA 0.00 0.18 0.93 -0.75 4.35 4.70 1x43A20 LEU 8 HB2 -0.00 0.00 0.06 -0.04 1.64 1.66 1x43A20 LEU 8 HB3 -0.00 0.05 -0.09 -0.04 1.64 1.56 1x43A20 LEU 8 HG 0.00 -0.06 -0.34 -0.04 1.64 1.20 1x43A20 LEU 8 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 1x43A20 LEU 8 HD23 0.00 0.03 0.05 -0.04 0.89 0.93 1x43A20 ASN 9 H -0.00 0.19 0.09 -0.55 8.53 8.26 1x43A20 ASN 9 HA -0.00 0.05 0.54 -0.75 4.76 4.59 1x43A20 ASN 9 HB2 -0.00 0.03 0.11 -0.04 2.88 2.98 1x43A20 ASN 9 HB3 -0.00 0.02 0.24 -0.04 2.79 3.00 1x43A20 ASN 9 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 1x43A20 ASN 9 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1x43A20 ASP 10 H -0.00 0.36 0.21 -0.55 8.40 8.42 1x43A20 ASP 10 HA -0.00 0.04 0.58 -0.75 4.63 4.50 1x43A20 ASP 10 HB2 -0.00 0.10 -0.04 -0.04 2.71 2.73 1x43A20 ASP 10 HB3 -0.00 -0.01 -0.19 -0.04 2.70 2.45 1x43A20 LEU 11 H -0.00 0.16 0.10 -0.55 8.37 8.08 1x43A20 LEU 11 HA -0.01 0.06 0.32 -0.75 4.35 3.97 1x43A20 LEU 11 HB2 -0.00 0.09 -0.08 -0.04 1.64 1.61 1x43A20 LEU 11 HB3 -0.00 0.03 0.16 -0.04 1.64 1.78 1x43A20 LEU 11 HG -0.00 -0.08 -0.02 -0.04 1.64 1.50 1x43A20 LEU 11 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 1x43A20 LEU 11 HD23 -0.00 0.01 0.05 -0.04 0.89 0.91 1x43A20 LYS 12 H -0.01 -0.12 -0.41 -0.55 8.42 7.34 1x43A20 LYS 12 HA -0.00 0.19 0.71 -0.75 4.32 4.46 1x43A20 LYS 12 HB2 -0.00 0.09 0.12 -0.04 1.87 2.04 1x43A20 LYS 12 HB3 -0.01 -0.14 0.13 -0.04 1.79 1.73 1x43A20 LYS 12 HG2 -0.00 0.03 0.04 -0.04 1.46 1.48 1x43A20 LYS 12 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1x43A20 LYS 12 HD2 -0.01 0.05 -0.51 -0.04 1.69 1.18 1x43A20 LYS 12 HD3 -0.00 0.00 -0.15 -0.04 1.68 1.48 1x43A20 LYS 12 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 1x43A20 LYS 12 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1x43A20 GLU 13 H -0.01 -0.01 0.08 -0.55 8.60 8.12 1x43A20 GLU 13 HA -0.01 0.25 0.86 -0.75 4.29 4.63 1x43A20 GLU 13 HB2 -0.02 -0.00 0.03 -0.04 2.09 2.05 1x43A20 GLU 13 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.95 1x43A20 GLU 13 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1x43A20 GLU 13 HG3 -0.02 -0.02 -0.15 -0.04 2.34 2.11 1x43A20 SER 14 H -0.02 0.18 0.01 -0.55 8.46 8.08 1x43A20 SER 14 HA -0.02 0.20 0.88 -0.75 4.49 4.80 1x43A20 SER 14 HB2 -0.02 -0.00 0.14 -0.04 3.95 4.03 1x43A20 SER 14 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 1x43A20 SER 15 H -0.03 0.25 -0.06 -0.55 8.46 8.07 1x43A20 SER 15 HA -0.05 0.20 0.81 -0.75 4.49 4.69 1x43A20 SER 15 HB2 -0.07 -0.02 -0.07 -0.04 3.95 3.75 1x43A20 SER 15 HB3 -0.11 0.01 -0.02 -0.04 3.93 3.76 1x43A20 ASN 16 H -0.06 0.20 0.03 -0.55 8.53 8.14 1x43A20 ASN 16 HA -0.03 0.18 0.90 -0.75 4.76 5.05 1x43A20 ASN 16 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.88 1x43A20 ASN 16 HB3 -0.02 0.04 0.06 -0.04 2.79 2.83 1x43A20 ASN 16 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.90 1x43A20 ASN 16 HD22 -0.01 0.00 -0.08 -0.04 7.74 7.62 1x43A20 ASN 17 H -0.05 0.17 0.02 -0.55 8.53 8.13 1x43A20 ASN 17 HA -0.02 0.19 0.94 -0.75 4.76 5.12 1x43A20 ASN 17 HB2 -0.10 -0.04 -0.03 -0.04 2.88 2.67 1x43A20 ASN 17 HB3 0.01 0.11 0.03 -0.04 2.79 2.90 1x43A20 ASN 17 HD21 -0.40 -0.00 -0.13 -0.04 7.03 6.46 1x43A20 ASN 17 HD22 -0.81 0.02 -0.12 -0.04 7.74 6.79 1x43A20 ARG 18 H 0.09 0.29 0.27 -0.55 8.46 8.56 1x43A20 ARG 18 HA 0.03 0.15 0.73 -0.75 4.34 4.49 1x43A20 ARG 18 HB2 0.08 0.22 0.24 -0.04 1.90 2.40 1x43A20 ARG 18 HB3 0.04 -0.03 0.04 -0.04 1.80 1.81 1x43A20 ARG 18 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.63 1x43A20 ARG 18 HG3 0.04 -0.04 0.04 -0.04 1.67 1.67 1x43A20 ARG 18 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 1x43A20 ARG 18 HD3 0.02 0.01 0.09 -0.04 3.22 3.30 1x43A20 LYS 19 H 0.03 0.23 0.21 -0.55 8.42 8.33 1x43A20 LYS 19 HA 0.04 0.32 1.05 -0.75 4.32 4.97 1x43A20 LYS 19 HB2 0.01 -0.00 0.06 -0.04 1.87 1.90 1x43A20 LYS 19 HB3 0.02 -0.01 -0.06 -0.04 1.79 1.69 1x43A20 LYS 19 HG2 0.02 0.02 -0.58 -0.04 1.46 0.88 1x43A20 LYS 19 HG3 0.01 -0.00 -0.12 -0.04 1.46 1.31 1x43A20 LYS 19 HD2 0.02 -0.02 -0.20 -0.04 1.69 1.45 1x43A20 LYS 19 HD3 0.03 0.05 -0.30 -0.04 1.68 1.42 1x43A20 LYS 19 HE2 0.01 -0.01 -0.12 -0.04 2.99 2.83 1x43A20 LYS 19 HE3 0.01 0.00 -0.12 -0.04 2.99 2.84 1x43A20 ALA 20 H 0.02 0.49 0.23 -0.55 8.40 8.61 1x43A20 ALA 20 HA 0.00 0.02 0.75 -0.75 4.34 4.36 1x43A20 ALA 20 HB3 0.00 -0.01 -0.26 -0.04 1.41 1.11 1x43A20 ARG 21 H -0.01 0.35 0.05 -0.55 8.46 8.30 1x43A20 ARG 21 HA -0.00 0.13 0.66 -0.75 4.34 4.38 1x43A20 ARG 21 HB2 -0.01 -0.02 -0.01 -0.04 1.90 1.81 1x43A20 ARG 21 HB3 -0.02 0.06 0.14 -0.04 1.80 1.93 1x43A20 ARG 21 HG2 -0.03 -0.02 -0.14 -0.04 1.67 1.43 1x43A20 ARG 21 HG3 -0.03 -0.02 -0.08 -0.04 1.67 1.50 1x43A20 ARG 21 HD2 -0.06 -0.10 -0.41 -0.04 3.22 2.60 1x43A20 ARG 21 HD3 -0.08 0.23 -0.19 -0.04 3.22 3.14 1x43A20 VAL 22 H -0.00 0.67 0.29 -0.55 8.24 8.65 1x43A20 VAL 22 HA 0.01 0.19 0.65 -0.75 4.13 4.23 1x43A20 VAL 22 HB 0.02 -0.12 0.29 -0.04 2.12 2.27 1x43A20 VAL 22 HG13 0.10 -0.13 -0.14 -0.04 0.97 0.76 1x43A20 VAL 22 HG23 0.04 -0.05 0.08 -0.04 0.95 0.98 1x43A20 LEU 23 H -0.04 0.78 0.41 -0.55 8.37 8.97 1x43A20 LEU 23 HA -0.33 0.11 0.81 -0.75 4.35 4.19 1x43A20 LEU 23 HB2 -0.58 0.02 0.07 -0.04 1.64 1.11 1x43A20 LEU 23 HB3 -0.76 -0.04 0.07 -0.04 1.64 0.87 1x43A20 LEU 23 HG -0.09 0.16 -0.18 -0.04 1.64 1.49 1x43A20 LEU 23 HD13 -0.03 0.03 -0.12 -0.04 0.93 0.77 1x43A20 LEU 23 HD23 -0.13 -0.01 -0.16 -0.04 0.89 0.55 1x43A20 TYR 24 H 0.07 0.21 0.14 -0.55 8.29 8.16 1x43A20 TYR 24 HA 0.05 0.11 0.67 -0.75 4.56 4.63 1x43A20 TYR 24 HB2 0.10 -0.00 -0.12 -0.04 3.06 3.00 1x43A20 TYR 24 HB3 0.06 0.02 0.03 -0.04 2.98 3.04 1x43A20 TYR 24 HD2 -0.21 -0.02 -0.02 -0.04 7.15 6.86 1x43A20 TYR 24 HE2 -0.14 0.04 -0.02 -0.04 6.85 6.69 1x43A20 ASP 25 H 0.19 0.13 0.03 -0.55 8.40 8.20 1x43A20 ASP 25 HA 0.15 0.00 0.09 -0.75 4.63 4.12 1x43A20 ASP 25 HB2 0.09 0.01 0.12 -0.04 2.71 2.90 1x43A20 ASP 25 HB3 0.07 0.15 0.20 -0.04 2.70 3.08 1x43A20 TYR 26 H 0.20 0.12 0.15 -0.55 8.29 8.20 1x43A20 TYR 26 HA -0.03 0.16 0.79 -0.75 4.56 4.72 1x43A20 TYR 26 HB2 -0.33 0.05 0.02 -0.04 3.06 2.77 1x43A20 TYR 26 HB3 -0.07 -0.06 0.14 -0.04 2.98 2.95 1x43A20 TYR 26 HD2 -0.31 0.10 -0.01 -0.04 7.15 6.89 1x43A20 TYR 26 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.78 1x43A20 ASP 27 H -0.93 0.19 0.08 -0.55 8.40 7.19 1x43A20 ASP 27 HA -0.25 0.12 0.96 -0.75 4.63 4.70 1x43A20 ASP 27 HB2 -0.16 0.01 -0.08 -0.04 2.71 2.43 1x43A20 ASP 27 HB3 -0.25 -0.01 0.10 -0.04 2.70 2.50 1x43A20 ALA 28 H -0.19 0.09 -0.16 -0.55 8.40 7.60 1x43A20 ALA 28 HA 0.04 -0.04 0.25 -0.75 4.34 3.83 1x43A20 ALA 28 HB3 0.07 0.05 -0.46 -0.04 1.41 1.03 1x43A20 ALA 29 H 0.05 0.04 0.18 -0.55 8.40 8.13 1x43A20 ALA 29 HA -0.04 0.18 0.61 -0.75 4.34 4.34 1x43A20 ALA 29 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1x43A20 ASN 30 H -0.00 0.02 0.05 -0.55 8.53 8.06 1x43A20 ASN 30 HA -0.02 0.27 0.81 -0.75 4.76 5.06 1x43A20 ASN 30 HB2 -0.04 -0.09 0.06 -0.04 2.88 2.78 1x43A20 ASN 30 HB3 -0.03 0.12 0.01 -0.04 2.79 2.85 1x43A20 ASN 30 HD21 -0.10 0.02 -0.03 -0.04 7.03 6.88 1x43A20 ASN 30 HD22 -0.05 0.08 -0.07 -0.04 7.74 7.66 1x43A20 SER 31 H -0.02 0.15 0.13 -0.55 8.46 8.18 1x43A20 SER 31 HA -0.00 0.14 0.37 -0.75 4.49 4.25 1x43A20 SER 31 HB2 -0.01 -0.00 0.18 -0.04 3.95 4.08 1x43A20 SER 31 HB3 -0.01 -0.08 0.14 -0.04 3.93 3.93 1x43A20 THR 32 H -0.03 0.01 -0.07 -0.55 8.28 7.64 1x43A20 THR 32 HA -0.02 0.08 0.37 -0.75 4.39 4.06 1x43A20 THR 32 HB -0.09 -0.01 0.01 -0.04 4.32 4.20 1x43A20 THR 32 HG23 -0.05 0.01 0.05 -0.04 1.22 1.19 1x43A20 GLU 33 H -0.02 0.10 -0.62 -0.55 8.60 7.51 1x43A20 GLU 33 HA 0.07 -0.03 0.83 -0.75 4.29 4.42 1x43A20 GLU 33 HB2 0.06 -0.09 0.17 -0.04 2.09 2.18 1x43A20 GLU 33 HB3 0.28 0.04 0.10 -0.04 1.99 2.36 1x43A20 GLU 33 HG2 0.00 0.11 0.04 -0.04 2.34 2.45 1x43A20 GLU 33 HG3 -0.17 -0.07 -0.04 -0.04 2.34 2.02 1x43A20 LEU 34 H 0.20 0.43 0.21 -0.55 8.37 8.65 1x43A20 LEU 34 HA 0.08 0.23 0.90 -0.75 4.35 4.80 1x43A20 LEU 34 HB2 0.10 -0.02 -0.19 -0.04 1.64 1.48 1x43A20 LEU 34 HB3 0.09 0.06 -0.20 -0.04 1.64 1.55 1x43A20 LEU 34 HG 0.05 0.16 -0.72 -0.04 1.64 1.10 1x43A20 LEU 34 HD13 0.06 -0.00 -0.37 -0.04 0.93 0.57 1x43A20 LEU 34 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.83 1x43A20 SER 35 H 0.06 0.17 0.10 -0.55 8.46 8.25 1x43A20 SER 35 HA 0.07 -0.03 0.52 -0.75 4.49 4.30 1x43A20 SER 35 HB2 0.03 -0.01 0.08 -0.04 3.95 4.01 1x43A20 SER 35 HB3 0.00 0.18 0.12 -0.04 3.93 4.19 1x43A20 LEU 36 H 0.14 0.57 0.30 -0.55 8.37 8.83 1x43A20 LEU 36 HA 0.09 0.18 0.88 -0.75 4.35 4.75 1x43A20 LEU 36 HB2 0.18 -0.11 0.12 -0.04 1.64 1.78 1x43A20 LEU 36 HB3 0.10 0.04 0.09 -0.04 1.64 1.82 1x43A20 LEU 36 HG 0.22 0.07 -0.29 -0.04 1.64 1.60 1x43A20 LEU 36 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1x43A20 LEU 36 HD23 0.07 0.03 -0.23 -0.04 0.89 0.72 1x43A20 LEU 37 H 0.07 0.18 0.11 -0.55 8.37 8.18 1x43A20 LEU 37 HA 0.07 0.16 0.92 -0.75 4.35 4.75 1x43A20 LEU 37 HB2 0.04 -0.01 -0.06 -0.04 1.64 1.57 1x43A20 LEU 37 HB3 0.03 0.09 -0.03 -0.04 1.64 1.69 1x43A20 LEU 37 HG 0.04 -0.01 -0.32 -0.04 1.64 1.31 1x43A20 LEU 37 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 1x43A20 LEU 37 HD23 0.03 -0.01 0.00 -0.04 0.89 0.88 1x43A20 ALA 38 H 0.05 0.15 0.05 -0.55 8.40 8.10 1x43A20 ALA 38 HA 0.01 0.07 0.19 -0.75 4.34 3.85 1x43A20 ALA 38 HB3 0.02 0.04 -0.01 -0.04 1.41 1.41 1x43A20 ASP 39 H -0.05 0.42 0.04 -0.55 8.40 8.26 1x43A20 ASP 39 HA -0.04 0.07 0.32 -0.75 4.63 4.24 1x43A20 ASP 39 HB2 -0.01 0.21 0.30 -0.04 2.71 3.17 1x43A20 ASP 39 HB3 -0.02 -0.05 0.18 -0.04 2.70 2.77 1x43A20 GLU 40 H -0.00 0.19 0.01 -0.55 8.60 8.25 1x43A20 GLU 40 HA 0.01 0.18 0.83 -0.75 4.29 4.55 1x43A20 GLU 40 HB2 0.02 0.04 -0.05 -0.04 2.09 2.06 1x43A20 GLU 40 HB3 0.02 0.04 -0.45 -0.04 1.99 1.56 1x43A20 GLU 40 HG2 0.03 0.22 0.05 -0.04 2.34 2.60 1x43A20 GLU 40 HG3 0.03 -0.00 -0.35 -0.04 2.34 1.98 1x43A20 VAL 41 H 0.01 0.22 0.12 -0.55 8.24 8.04 1x43A20 VAL 41 HA 0.01 0.35 1.09 -0.75 4.13 4.82 1x43A20 VAL 41 HB 0.01 0.00 0.09 -0.04 2.12 2.18 1x43A20 VAL 41 HG13 0.01 0.01 -0.22 -0.04 0.97 0.72 1x43A20 VAL 41 HG23 -0.00 -0.04 -0.25 -0.04 0.95 0.62 1x43A20 ILE 42 H 0.03 0.36 0.27 -0.55 8.25 8.36 1x43A20 ILE 42 HA 0.04 0.23 0.93 -0.75 4.18 4.62 1x43A20 ILE 42 HB 0.06 0.02 0.08 -0.04 1.89 2.01 1x43A20 ILE 42 HG12 0.04 0.02 -0.06 -0.04 1.49 1.44 1x43A20 ILE 42 HG13 0.05 -0.02 -0.35 -0.04 1.21 0.85 1x43A20 ILE 42 HG23 0.04 0.03 -0.22 -0.04 0.93 0.74 1x43A20 ILE 42 HD13 0.05 -0.00 -0.18 -0.04 0.88 0.71 1x43A20 THR 43 H 0.07 0.25 0.21 -0.55 8.28 8.27 1x43A20 THR 43 HA 0.08 0.28 0.81 -0.75 4.39 4.80 1x43A20 THR 43 HB 0.10 0.01 0.24 -0.04 4.32 4.63 1x43A20 THR 43 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 1x43A20 VAL 44 H 0.13 0.69 0.28 -0.55 8.24 8.79 1x43A20 VAL 44 HA 0.15 0.44 0.89 -0.75 4.13 4.86 1x43A20 VAL 44 HB 0.02 -0.07 -0.17 -0.04 2.12 1.86 1x43A20 VAL 44 HG13 0.03 -0.00 -0.39 -0.04 0.97 0.57 1x43A20 VAL 44 HG23 0.05 -0.02 -0.21 -0.04 0.95 0.73 1x43A20 PHE 45 H -0.21 0.39 0.28 -0.55 8.34 8.24 1x43A20 PHE 45 HA 0.01 0.06 0.76 -0.75 4.62 4.71 1x43A20 PHE 45 HB2 0.01 0.11 0.08 -0.04 3.15 3.31 1x43A20 PHE 45 HB3 0.01 -0.03 0.01 -0.04 3.06 3.02 1x43A20 PHE 45 HD2 0.02 -0.09 -0.27 -0.04 7.28 6.90 1x43A20 PHE 45 HE2 0.02 0.00 -0.15 -0.04 7.38 7.21 1x43A20 PHE 45 HZ 0.02 -0.00 -0.16 -0.04 7.32 7.14 1x43A20 SER 46 H 0.11 0.13 0.18 -0.55 8.46 8.33 1x43A20 SER 46 HA -0.03 0.10 0.63 -0.75 4.49 4.44 1x43A20 SER 46 HB2 0.04 -0.00 0.11 -0.04 3.95 4.05 1x43A20 SER 46 HB3 0.04 0.01 -0.01 -0.04 3.93 3.94 1x43A20 VAL 47 H -0.00 0.23 0.17 -0.55 8.24 8.09 1x43A20 VAL 47 HA 0.05 0.12 0.71 -0.75 4.13 4.25 1x43A20 VAL 47 HB -0.02 -0.00 -0.09 -0.04 2.12 1.97 1x43A20 VAL 47 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 1x43A20 VAL 47 HG23 -0.05 0.00 -0.36 -0.04 0.95 0.50 1x43A20 VAL 48 H 0.03 0.16 0.11 -0.55 8.24 7.98 1x43A20 VAL 48 HA 0.01 -0.02 0.41 -0.75 4.13 3.78 1x43A20 VAL 48 HB 0.02 0.02 0.15 -0.04 2.12 2.26 1x43A20 VAL 48 HG13 0.01 0.01 -0.10 -0.04 0.97 0.84 1x43A20 VAL 48 HG23 0.02 0.01 0.07 -0.04 0.95 1.00 1x43A20 GLY 49 H 0.01 0.11 0.25 -0.55 8.43 8.25 1x43A20 GLY 49 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1x43A20 GLY 49 HA3 -0.00 0.13 0.63 -0.51 4.01 4.25 1x43A20 MET 50 H 0.01 0.23 0.09 -0.55 8.47 8.25 1x43A20 MET 50 HA -0.00 0.09 0.80 -0.75 4.52 4.65 1x43A20 MET 50 HB2 -0.01 -0.02 0.01 -0.04 2.15 2.09 1x43A20 MET 50 HB3 0.01 -0.07 0.23 -0.04 2.03 2.16 1x43A20 MET 50 HG2 0.01 -0.16 0.11 -0.04 2.63 2.55 1x43A20 MET 50 HG3 0.07 0.29 -0.08 -0.04 2.56 2.80 1x43A20 MET 50 HE3 -0.04 -0.00 -0.35 -0.04 2.10 1.67 1x43A20 ASP 51 H 0.05 0.12 0.17 -0.55 8.40 8.19 1x43A20 ASP 51 HA 0.06 0.10 0.51 -0.75 4.63 4.55 1x43A20 ASP 51 HB2 0.35 -0.09 -0.01 -0.04 2.71 2.93 1x43A20 ASP 51 HB3 0.14 0.01 0.11 -0.04 2.70 2.93 1x43A20 SER 52 H 0.07 0.17 0.19 -0.55 8.46 8.35 1x43A20 SER 52 HA 0.03 0.16 0.43 -0.75 4.49 4.35 1x43A20 SER 52 HB2 0.01 0.03 0.09 -0.04 3.95 4.05 1x43A20 SER 52 HB3 0.02 0.05 0.13 -0.04 3.93 4.10 1x43A20 ASP 53 H 0.13 0.00 -0.48 -0.55 8.40 7.51 1x43A20 ASP 53 HA -0.12 0.18 0.78 -0.75 4.63 4.72 1x43A20 ASP 53 HB2 0.13 0.02 0.03 -0.04 2.71 2.84 1x43A20 ASP 53 HB3 -0.19 -0.03 0.18 -0.04 2.70 2.61 1x43A20 TRP 54 H 0.12 0.51 -0.47 -0.55 7.97 7.58 1x43A20 TRP 54 HA -0.08 0.22 0.69 -0.75 4.62 4.70 1x43A20 TRP 54 HB2 -0.05 -0.09 0.02 -0.04 3.23 3.06 1x43A20 TRP 54 HB3 -0.07 0.02 -0.04 -0.04 3.23 3.09 1x43A20 TRP 54 HD1 -0.03 -0.19 -0.33 -0.04 7.22 6.63 1x43A20 TRP 54 HE1 -0.03 -0.02 -0.05 -0.04 10.20 10.06 1x43A20 TRP 54 HE3 -0.12 -0.06 -0.47 -0.04 7.59 6.90 1x43A20 TRP 54 HZ2 -0.04 0.00 -0.01 -0.04 7.44 7.35 1x43A20 TRP 54 HZ3 -0.19 0.12 -0.12 -0.04 7.13 6.90 1x43A20 TRP 54 HH2 -0.06 -0.00 -0.01 -0.04 7.19 7.08 1x43A20 LEU 55 H 0.04 0.65 0.29 -0.55 8.37 8.81 1x43A20 LEU 55 HA -0.02 0.23 0.89 -0.75 4.35 4.70 1x43A20 LEU 55 HB2 -0.04 0.03 -0.06 -0.04 1.64 1.53 1x43A20 LEU 55 HB3 -0.07 -0.06 -0.07 -0.04 1.64 1.40 1x43A20 LEU 55 HG -0.01 0.03 -0.29 -0.04 1.64 1.33 1x43A20 LEU 55 HD13 -0.01 0.00 -0.18 -0.04 0.93 0.70 1x43A20 LEU 55 HD23 -0.01 -0.01 -0.26 -0.04 0.89 0.57 1x43A20 MET 56 H -0.31 0.52 0.24 -0.55 8.47 8.37 1x43A20 MET 56 HA -0.29 0.22 0.88 -0.75 4.52 4.58 1x43A20 MET 56 HB2 -0.71 0.07 0.12 -0.04 2.15 1.60 1x43A20 MET 56 HB3 -3.06 -0.12 0.23 -0.04 2.03 -0.96 1x43A20 MET 56 HG2 -0.29 -0.04 -0.06 -0.04 2.63 2.20 1x43A20 MET 56 HG3 -0.52 -0.04 -0.07 -0.04 2.56 1.89 1x43A20 MET 56 HE3 -0.03 -0.05 -0.15 -0.04 2.10 1.83 1x43A20 GLY 57 H -0.08 0.60 0.35 -0.55 8.43 8.75 1x43A20 GLY 57 HA2 0.08 0.41 0.84 -0.51 4.01 4.83 1x43A20 GLY 57 HA3 0.04 -0.06 0.20 -0.51 4.01 3.68 1x43A20 GLU 58 H 0.15 0.29 0.19 -0.55 8.60 8.68 1x43A20 GLU 58 HA 0.12 0.26 0.95 -0.75 4.29 4.86 1x43A20 GLU 58 HB2 0.30 0.02 -0.14 -0.04 2.09 2.23 1x43A20 GLU 58 HB3 0.14 -0.09 0.17 -0.04 1.99 2.17 1x43A20 GLU 58 HG2 0.06 -0.03 -0.26 -0.04 2.34 2.06 1x43A20 GLU 58 HG3 0.10 0.17 0.01 -0.04 2.34 2.57 1x43A20 ARG 59 H 0.07 0.31 -0.05 -0.55 8.46 8.24 1x43A20 ARG 59 HA 0.05 0.13 0.97 -0.75 4.34 4.73 1x43A20 ARG 59 HB2 0.05 -0.00 -0.09 -0.04 1.90 1.82 1x43A20 ARG 59 HB3 0.04 -0.00 0.03 -0.04 1.80 1.83 1x43A20 ARG 59 HG2 0.03 -0.00 -0.08 -0.04 1.67 1.58 1x43A20 ARG 59 HG3 0.04 -0.00 0.00 -0.04 1.67 1.67 1x43A20 ARG 59 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.11 1x43A20 ARG 59 HD3 0.05 0.12 -0.04 -0.04 3.22 3.31 1x43A20 GLY 60 H 0.03 0.16 0.11 -0.55 8.43 8.18 1x43A20 GLY 60 HA2 0.02 0.04 0.36 -0.51 4.01 3.91 1x43A20 GLY 60 HA3 0.02 0.02 0.40 -0.51 4.01 3.93 1x43A20 ASN 61 H 0.02 0.15 0.21 -0.55 8.53 8.37 1x43A20 ASN 61 HA 0.02 0.20 0.86 -0.75 4.76 5.08 1x43A20 ASN 61 HB2 0.02 -0.00 0.14 -0.04 2.88 2.99 1x43A20 ASN 61 HB3 0.02 0.00 0.22 -0.04 2.79 2.98 1x43A20 ASN 61 HD21 0.01 0.00 0.01 -0.04 7.03 7.02 1x43A20 ASN 61 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 1x43A20 GLN 62 H 0.04 0.34 -0.28 -0.55 8.47 8.02 1x43A20 GLN 62 HA 0.03 0.16 0.77 -0.75 4.36 4.57 1x43A20 GLN 62 HB2 0.04 0.05 0.04 -0.04 2.15 2.24 1x43A20 GLN 62 HB3 0.04 0.01 0.08 -0.04 2.02 2.10 1x43A20 GLN 62 HG2 0.02 0.07 0.05 -0.04 2.40 2.50 1x43A20 GLN 62 HG3 0.02 -0.09 -0.40 -0.04 2.39 1.89 1x43A20 GLN 62 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 1x43A20 GLN 62 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1x43A20 LYS 63 H 0.04 0.27 0.17 -0.55 8.42 8.35 1x43A20 LYS 63 HA 0.08 0.24 0.80 -0.75 4.32 4.69 1x43A20 LYS 63 HB2 0.06 -0.07 -0.08 -0.04 1.87 1.74 1x43A20 LYS 63 HB3 0.08 0.01 -0.03 -0.04 1.79 1.81 1x43A20 LYS 63 HG2 0.16 0.09 0.17 -0.04 1.46 1.84 1x43A20 LYS 63 HG3 0.09 -0.03 -0.32 -0.04 1.46 1.16 1x43A20 LYS 63 HD2 0.28 0.01 -0.08 -0.04 1.69 1.86 1x43A20 LYS 63 HD3 0.20 -0.03 -0.09 -0.04 1.68 1.71 1x43A20 LYS 63 HE2 0.08 -0.01 -0.10 -0.04 2.99 2.92 1x43A20 LYS 63 HE3 0.12 -0.03 -0.08 -0.04 2.99 2.97 1x43A20 GLY 64 H 0.03 0.57 0.31 -0.55 8.43 8.80 1x43A20 GLY 64 HA2 0.01 0.08 0.50 -0.51 4.01 4.09 1x43A20 GLY 64 HA3 0.04 0.07 0.28 -0.51 4.01 3.89 1x43A20 LYS 65 H 0.03 0.56 0.44 -0.55 8.42 8.89 1x43A20 LYS 65 HA 0.07 0.35 0.87 -0.75 4.32 4.85 1x43A20 LYS 65 HB2 -0.08 -0.09 0.05 -0.04 1.87 1.72 1x43A20 LYS 65 HB3 0.24 -0.04 -0.00 -0.04 1.79 1.94 1x43A20 LYS 65 HG2 -0.04 0.06 -0.09 -0.04 1.46 1.35 1x43A20 LYS 65 HG3 -0.10 0.02 -0.04 -0.04 1.46 1.30 1x43A20 LYS 65 HD2 -0.10 -0.02 -0.06 -0.04 1.69 1.48 1x43A20 LYS 65 HD3 -0.15 0.03 -0.05 -0.04 1.68 1.47 1x43A20 LYS 65 HE2 -0.42 -0.03 -0.07 -0.04 2.99 2.43 1x43A20 LYS 65 HE3 -0.96 -0.02 -0.06 -0.04 2.99 1.91 1x43A20 VAL 66 H 0.17 0.61 0.36 -0.55 8.24 8.83 1x43A20 VAL 66 HA 0.01 0.25 0.94 -0.75 4.13 4.57 1x43A20 VAL 66 HB -0.08 0.05 -0.14 -0.04 2.12 1.91 1x43A20 VAL 66 HG13 0.05 0.04 -0.25 -0.04 0.97 0.77 1x43A20 VAL 66 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 1x43A20 PRO 67 HA -1.39 0.32 0.60 -0.51 4.44 3.46 1x43A20 PRO 67 HB2 -0.56 -0.09 0.04 -0.04 2.28 1.63 1x43A20 PRO 67 HB3 -1.56 0.09 0.13 -0.04 2.02 0.64 1x43A20 PRO 67 HG2 -0.81 -0.01 0.12 -0.04 2.03 1.28 1x43A20 PRO 67 HG3 -1.81 0.07 0.07 -0.04 2.03 0.32 1x43A20 PRO 67 HD2 -0.56 0.13 0.19 -0.04 3.68 3.40 1x43A20 PRO 67 HD3 -0.84 0.18 0.15 -0.04 3.65 3.11 1x43A20 ILE 68 H -0.43 0.37 0.03 -0.55 8.25 7.67 1x43A20 ILE 68 HA -0.12 0.06 0.34 -0.75 4.18 3.71 1x43A20 ILE 68 HB -0.15 -0.02 0.11 -0.04 1.89 1.78 1x43A20 ILE 68 HG12 -0.05 0.07 -0.04 -0.04 1.49 1.43 1x43A20 ILE 68 HG13 -0.07 -0.05 -0.09 -0.04 1.21 0.95 1x43A20 ILE 68 HG23 -0.06 0.03 -0.08 -0.04 0.93 0.78 1x43A20 ILE 68 HD13 -0.10 0.02 -0.44 -0.04 0.88 0.32 1x43A20 THR 69 H -0.20 0.08 -0.19 -0.55 8.28 7.43 1x43A20 THR 69 HA -0.06 0.11 0.35 -0.75 4.39 4.05 1x43A20 THR 69 HB -0.07 0.05 -0.01 -0.04 4.32 4.25 1x43A20 THR 69 HG23 -0.07 0.01 0.04 -0.04 1.22 1.16 1x43A20 TYR 70 H 0.08 0.25 -0.71 -0.55 8.29 7.35 1x43A20 TYR 70 HA 0.11 0.13 0.75 -0.75 4.56 4.81 1x43A20 TYR 70 HB2 -0.18 0.16 0.06 -0.04 3.06 3.05 1x43A20 TYR 70 HB3 0.02 -0.04 0.09 -0.04 2.98 3.02 1x43A20 TYR 70 HD2 -0.01 0.00 -0.17 -0.04 7.15 6.93 1x43A20 TYR 70 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 1x43A20 LEU 71 H -0.00 0.27 -0.19 -0.55 8.37 7.90 1x43A20 LEU 71 HA 0.00 0.16 0.75 -0.75 4.35 4.51 1x43A20 LEU 71 HB2 -0.03 -0.02 -0.05 -0.04 1.64 1.50 1x43A20 LEU 71 HB3 -0.01 -0.08 -0.19 -0.04 1.64 1.32 1x43A20 LEU 71 HG -0.04 0.14 -0.20 -0.04 1.64 1.50 1x43A20 LEU 71 HD13 -0.07 -0.04 -0.45 -0.04 0.93 0.33 1x43A20 LEU 71 HD23 0.00 -0.00 -0.24 -0.04 0.89 0.61 1x43A20 GLU 72 H -0.02 0.41 -0.00 -0.55 8.60 8.44 1x43A20 GLU 72 HA -0.02 0.21 0.90 -0.75 4.29 4.62 1x43A20 GLU 72 HB2 -0.04 0.06 -0.09 -0.04 2.09 1.98 1x43A20 GLU 72 HB3 -0.04 0.09 0.14 -0.04 1.99 2.14 1x43A20 GLU 72 HG2 -0.02 -0.10 -0.03 -0.04 2.34 2.15 1x43A20 GLU 72 HG3 -0.02 0.05 -0.13 -0.04 2.34 2.20 1x43A20 LEU 73 H -0.01 0.21 -0.08 -0.55 8.37 7.94 1x43A20 LEU 73 HA -0.00 0.03 0.49 -0.75 4.35 4.12 1x43A20 LEU 73 HB2 -0.00 -0.04 0.13 -0.04 1.64 1.69 1x43A20 LEU 73 HB3 0.00 0.13 0.04 -0.04 1.64 1.78 1x43A20 LEU 73 HG -0.01 0.01 0.02 -0.04 1.64 1.62 1x43A20 LEU 73 HD13 0.00 0.00 -0.03 -0.04 0.93 0.87 1x43A20 LEU 73 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 1x43A20 LEU 74 H -0.00 0.07 0.38 -0.55 8.37 8.28 1x43A20 LEU 74 HA -0.01 0.05 0.55 -0.75 4.35 4.19 1x43A20 LEU 74 HB2 -0.00 0.04 0.03 -0.04 1.64 1.66 1x43A20 LEU 74 HB3 -0.01 -0.04 0.14 -0.04 1.64 1.69 1x43A20 LEU 74 HG -0.01 -0.12 0.19 -0.04 1.64 1.66 1x43A20 LEU 74 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.80 1x43A20 LEU 74 HD23 -0.01 0.03 0.06 -0.04 0.89 0.93 1x43A20 ASN 75 H -0.01 0.10 0.18 -0.55 8.53 8.26 1x43A20 ASN 75 HA -0.00 0.01 0.31 -0.75 4.76 4.32 1x43A20 ASN 75 HB2 -0.00 0.04 -0.33 -0.04 2.88 2.55 1x43A20 ASN 75 HB3 -0.00 0.05 0.21 -0.04 2.79 3.01 1x43A20 ASN 75 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 1x43A20 ASN 75 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.68 1x43A20 SER 76 H -0.00 0.01 -0.39 -0.55 8.46 7.52 1x43A20 SER 76 HA 0.00 0.11 0.47 -0.75 4.49 4.31 1x43A20 SER 76 HB2 -0.00 0.07 -0.02 -0.04 3.95 3.95 1x43A20 SER 76 HB3 -0.01 -0.09 0.11 -0.04 3.93 3.91 1x43A20 GLY 77 H -0.00 -0.04 0.01 -0.55 8.43 7.85 1x43A20 GLY 77 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 1x43A20 GLY 77 HA3 -0.00 -0.02 0.27 -0.51 4.01 3.75 1x43A20 PRO 78 HA 0.00 0.11 0.45 -0.51 4.44 4.49 1x43A20 PRO 78 HB2 -0.00 0.08 -0.02 -0.04 2.28 2.30 1x43A20 PRO 78 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1x43A20 PRO 78 HG2 -0.00 0.00 -0.01 -0.04 2.03 1.98 1x43A20 PRO 78 HG3 -0.00 0.02 0.05 -0.04 2.03 2.06 1x43A20 PRO 78 HD2 -0.00 0.03 0.19 -0.04 3.68 3.85 1x43A20 PRO 78 HD3 -0.00 0.14 0.16 -0.04 3.65 3.90 1x43A20 SER 79 H -0.00 0.10 0.15 -0.55 8.46 8.16 1x43A20 SER 79 HA -0.00 0.10 0.62 -0.75 4.49 4.46 1x43A20 SER 79 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 1x43A20 SER 79 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.93 1x43A20 SER 80 H -0.00 0.14 0.16 -0.55 8.46 8.22 1x43A20 SER 80 HA -0.00 0.13 0.70 -0.75 4.49 4.57 1x43A20 SER 80 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.95 1x43A20 SER 80 HB3 -0.00 0.05 0.05 -0.04 3.93 3.98 1x43A20 GLY 81 H -0.00 0.23 0.06 -0.55 8.43 8.17 1x43A20 GLY 81 HA2 -0.00 0.04 0.14 -0.51 4.01 3.68 1x43A20 GLY 81 HA3 -0.00 0.22 0.56 -0.51 4.01 4.28