============================================================================= 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 9 0.840 -9.210 3.859 -14.152 -99.200 -91.000 PHE 14 1.000 -15.088 7.252 0.667 -99.200 -91.000 PHE 24 1.000 -8.941 -2.479 0.982 -99.200 -91.000 PHE 40 1.000 -1.535 1.560 -1.322 -99.200 -91.000 PHE 47 1.000 5.510 -4.780 -4.573 -99.200 -91.000 PHE 67 1.000 5.817 -7.024 4.338 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4uA20 GLY 1 HA2 0.00 -0.07 0.17 -0.51 4.01 3.60 1x4uA20 GLY 1 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 1x4uA20 SER 2 H 0.00 0.16 0.04 -0.55 8.46 8.12 1x4uA20 SER 2 HA 0.00 0.14 0.94 -0.75 4.49 4.82 1x4uA20 SER 2 HB2 0.00 0.01 -0.10 -0.04 3.95 3.82 1x4uA20 SER 2 HB3 0.00 -0.04 0.09 -0.04 3.93 3.94 1x4uA20 SER 3 H 0.00 0.15 0.10 -0.55 8.46 8.17 1x4uA20 SER 3 HA 0.00 0.11 0.70 -0.75 4.49 4.55 1x4uA20 SER 3 HB2 0.00 0.07 0.07 -0.04 3.95 4.04 1x4uA20 SER 3 HB3 -0.00 -0.09 0.11 -0.04 3.93 3.91 1x4uA20 GLY 4 H 0.00 0.03 0.11 -0.55 8.43 8.03 1x4uA20 GLY 4 HA2 0.00 0.12 0.32 -0.51 4.01 3.94 1x4uA20 GLY 4 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 1x4uA20 SER 5 H 0.01 0.17 0.03 -0.55 8.46 8.11 1x4uA20 SER 5 HA 0.01 0.11 0.71 -0.75 4.49 4.56 1x4uA20 SER 5 HB2 0.01 0.10 -0.21 -0.04 3.95 3.81 1x4uA20 SER 5 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 1x4uA20 SER 6 H 0.00 0.14 0.03 -0.55 8.46 8.09 1x4uA20 SER 6 HA -0.01 0.03 0.42 -0.75 4.49 4.17 1x4uA20 SER 6 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.97 1x4uA20 SER 6 HB3 0.00 0.00 0.13 -0.04 3.93 4.02 1x4uA20 GLY 7 H 0.03 0.22 0.22 -0.55 8.43 8.35 1x4uA20 GLY 7 HA2 0.23 -0.00 0.25 -0.51 4.01 3.99 1x4uA20 GLY 7 HA3 0.10 0.14 0.73 -0.51 4.01 4.47 1x4uA20 ARG 8 H 0.09 0.14 0.12 -0.55 8.46 8.25 1x4uA20 ARG 8 HA 0.04 0.01 0.34 -0.75 4.34 3.97 1x4uA20 ARG 8 HB2 0.04 -0.02 -0.10 -0.04 1.90 1.78 1x4uA20 ARG 8 HB3 0.05 0.09 0.18 -0.04 1.80 2.07 1x4uA20 ARG 8 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 1x4uA20 ARG 8 HG3 0.02 -0.00 0.03 -0.04 1.67 1.68 1x4uA20 ARG 8 HD2 0.02 -0.00 0.05 -0.04 3.22 3.25 1x4uA20 ARG 8 HD3 0.03 0.03 0.07 -0.04 3.22 3.31 1x4uA20 TYR 9 H 0.07 0.08 -0.16 -0.55 8.29 7.72 1x4uA20 TYR 9 HA -0.00 0.21 0.83 -0.75 4.56 4.85 1x4uA20 TYR 9 HB2 -0.00 0.02 0.04 -0.04 3.06 3.08 1x4uA20 TYR 9 HB3 -0.00 0.14 -0.22 -0.04 2.98 2.86 1x4uA20 TYR 9 HD2 -0.00 -0.01 -0.22 -0.04 7.15 6.88 1x4uA20 TYR 9 HE2 0.00 -0.01 -0.10 -0.04 6.85 6.70 1x4uA20 PRO 10 HA -0.14 0.04 0.43 -0.51 4.44 4.26 1x4uA20 PRO 10 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 1x4uA20 PRO 10 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 1x4uA20 PRO 10 HG2 0.08 0.01 0.14 -0.04 2.03 2.22 1x4uA20 PRO 10 HG3 0.03 0.04 0.08 -0.04 2.03 2.15 1x4uA20 PRO 10 HD2 0.19 0.10 0.21 -0.04 3.68 4.14 1x4uA20 PRO 10 HD3 0.05 0.16 0.17 -0.04 3.65 3.99 1x4uA20 THR 11 H -0.24 0.17 0.20 -0.55 8.28 7.86 1x4uA20 THR 11 HA -0.10 0.10 0.81 -0.75 4.39 4.45 1x4uA20 THR 11 HB -0.17 -0.01 0.11 -0.04 4.32 4.22 1x4uA20 THR 11 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 1x4uA20 ASN 12 H -0.01 0.11 0.08 -0.55 8.53 8.17 1x4uA20 ASN 12 HA -0.07 -0.00 0.31 -0.75 4.76 4.25 1x4uA20 ASN 12 HB2 -0.05 0.03 0.08 -0.04 2.88 2.89 1x4uA20 ASN 12 HB3 -0.02 -0.00 0.02 -0.04 2.79 2.75 1x4uA20 ASN 12 HD21 -0.18 -0.02 0.11 -0.04 7.03 6.90 1x4uA20 ASN 12 HD22 -0.37 0.34 0.20 -0.04 7.74 7.88 1x4uA20 ASN 13 H -0.13 0.06 0.18 -0.55 8.53 8.10 1x4uA20 ASN 13 HA 0.01 0.16 0.56 -0.75 4.76 4.73 1x4uA20 ASN 13 HB2 -0.05 -0.00 0.17 -0.04 2.88 2.95 1x4uA20 ASN 13 HB3 -0.05 -0.04 0.11 -0.04 2.79 2.77 1x4uA20 ASN 13 HD21 0.25 -0.02 -0.01 -0.04 7.03 7.21 1x4uA20 ASN 13 HD22 0.12 0.00 0.00 -0.04 7.74 7.83 1x4uA20 PHE 14 H -0.36 0.14 0.12 -0.55 8.34 7.69 1x4uA20 PHE 14 HA 0.01 0.20 0.51 -0.75 4.62 4.58 1x4uA20 PHE 14 HB2 -0.00 -0.07 0.11 -0.04 3.15 3.14 1x4uA20 PHE 14 HB3 -0.01 0.15 -0.20 -0.04 3.06 2.96 1x4uA20 PHE 14 HD2 0.00 0.01 -0.24 -0.04 7.28 7.01 1x4uA20 PHE 14 HE2 0.00 0.01 -0.05 -0.04 7.38 7.31 1x4uA20 PHE 14 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 1x4uA20 GLY 15 H 0.31 0.21 0.07 -0.55 8.43 8.47 1x4uA20 GLY 15 HA2 0.26 0.03 0.34 -0.51 4.01 4.13 1x4uA20 GLY 15 HA3 0.08 0.23 0.85 -0.51 4.01 4.66 1x4uA20 ASN 16 H 0.12 0.21 -0.31 -0.55 8.53 8.00 1x4uA20 ASN 16 HA 0.04 0.11 0.56 -0.75 4.76 4.71 1x4uA20 ASN 16 HB2 -0.02 0.11 -0.28 -0.04 2.88 2.66 1x4uA20 ASN 16 HB3 -0.12 -0.13 -0.62 -0.04 2.79 1.87 1x4uA20 ASN 16 HD21 -0.03 0.03 -0.12 -0.04 7.03 6.86 1x4uA20 ASN 16 HD22 -0.02 0.05 -0.13 -0.04 7.74 7.60 1x4uA20 CYS 17 H -0.39 0.20 -0.24 -0.55 8.50 7.52 1x4uA20 CYS 17 HA 0.27 0.13 0.15 -0.75 4.58 4.37 1x4uA20 CYS 17 HB2 -0.16 0.24 0.13 -0.04 2.97 3.14 1x4uA20 CYS 17 HB3 -0.01 -0.27 0.09 -0.04 2.97 2.75 1x4uA20 THR 18 H -0.17 0.13 0.24 -0.55 8.28 7.93 1x4uA20 THR 18 HA -0.02 0.34 0.72 -0.75 4.39 4.68 1x4uA20 THR 18 HB -0.60 -0.11 0.11 -0.04 4.32 3.67 1x4uA20 THR 18 HG23 0.02 0.02 0.09 -0.04 1.22 1.31 1x4uA20 GLY 19 H 0.20 -0.23 -0.03 -0.55 8.43 7.83 1x4uA20 GLY 19 HA2 0.17 0.36 0.90 -0.51 4.01 4.93 1x4uA20 GLY 19 HA3 0.23 -0.08 0.33 -0.51 4.01 3.99 1x4uA20 CYS 20 H 0.12 -0.11 0.10 -0.55 8.50 8.06 1x4uA20 CYS 20 HA 0.06 0.32 0.65 -0.75 4.58 4.86 1x4uA20 CYS 20 HB2 0.01 0.13 0.05 -0.04 2.97 3.12 1x4uA20 CYS 20 HB3 0.05 0.04 0.02 -0.04 2.97 3.05 1x4uA20 SER 21 H 0.05 -0.20 -0.44 -0.55 8.46 7.33 1x4uA20 SER 21 HA -0.01 0.25 -0.03 -0.75 4.49 3.95 1x4uA20 SER 21 HB2 0.05 0.14 -0.51 -0.04 3.95 3.59 1x4uA20 SER 21 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 1x4uA20 ALA 22 H -0.13 -0.14 -0.19 -0.55 8.40 7.40 1x4uA20 ALA 22 HA -0.11 0.25 0.75 -0.75 4.34 4.47 1x4uA20 ALA 22 HB3 -0.13 0.00 0.04 -0.04 1.41 1.29 1x4uA20 THR 23 H -0.13 0.27 0.13 -0.55 8.28 8.01 1x4uA20 THR 23 HA -0.15 0.11 0.37 -0.75 4.39 3.96 1x4uA20 THR 23 HB -0.05 -0.08 0.03 -0.04 4.32 4.17 1x4uA20 THR 23 HG23 0.03 -0.01 0.02 -0.04 1.22 1.21 1x4uA20 PHE 24 H 0.13 0.27 0.15 -0.55 8.34 8.35 1x4uA20 PHE 24 HA 0.01 0.15 0.79 -0.75 4.62 4.82 1x4uA20 PHE 24 HB2 0.02 0.01 0.25 -0.04 3.15 3.38 1x4uA20 PHE 24 HB3 0.01 0.25 0.23 -0.04 3.06 3.51 1x4uA20 PHE 24 HD2 0.02 0.13 -0.16 -0.04 7.28 7.22 1x4uA20 PHE 24 HE2 0.02 0.02 -0.57 -0.04 7.38 6.82 1x4uA20 PHE 24 HZ -0.01 -0.18 -0.39 -0.04 7.32 6.69 1x4uA20 SER 25 H 0.02 0.19 -0.37 -0.55 8.46 7.75 1x4uA20 SER 25 HA 0.06 0.26 0.94 -0.75 4.49 5.00 1x4uA20 SER 25 HB2 0.02 0.04 -0.01 -0.04 3.95 3.96 1x4uA20 SER 25 HB3 0.04 0.03 -0.06 -0.04 3.93 3.89 1x4uA20 VAL 26 H 0.01 0.07 0.04 -0.55 8.24 7.80 1x4uA20 VAL 26 HA 0.01 0.09 0.40 -0.75 4.13 3.88 1x4uA20 VAL 26 HB -0.01 0.00 0.11 -0.04 2.12 2.19 1x4uA20 VAL 26 HG13 -0.01 -0.01 0.08 -0.04 0.97 0.98 1x4uA20 VAL 26 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.88 1x4uA20 LEU 27 H 0.02 0.47 0.40 -0.55 8.37 8.71 1x4uA20 LEU 27 HA 0.03 0.04 0.26 -0.75 4.35 3.92 1x4uA20 LEU 27 HB2 0.01 0.07 0.00 -0.04 1.64 1.68 1x4uA20 LEU 27 HB3 0.01 -0.00 0.15 -0.04 1.64 1.75 1x4uA20 LEU 27 HG 0.01 0.04 0.08 -0.04 1.64 1.73 1x4uA20 LEU 27 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 1x4uA20 LEU 27 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1x4uA20 LYS 28 H 0.06 0.13 -0.76 -0.55 8.42 7.30 1x4uA20 LYS 28 HA 0.07 0.16 0.87 -0.75 4.32 4.66 1x4uA20 LYS 28 HB2 0.04 0.23 -0.18 -0.04 1.87 1.92 1x4uA20 LYS 28 HB3 0.11 -0.13 -0.04 -0.04 1.79 1.69 1x4uA20 LYS 28 HG2 0.24 0.04 -0.27 -0.04 1.46 1.43 1x4uA20 LYS 28 HG3 0.08 0.02 0.03 -0.04 1.46 1.54 1x4uA20 LYS 28 HD2 -0.11 0.15 -0.03 -0.04 1.69 1.66 1x4uA20 LYS 28 HD3 0.05 -0.33 0.05 -0.04 1.68 1.41 1x4uA20 LYS 28 HE2 -0.00 -0.12 0.02 -0.04 2.99 2.84 1x4uA20 LYS 28 HE3 -0.01 0.16 -0.01 -0.04 2.99 3.09 1x4uA20 LYS 29 H 0.06 0.19 0.01 -0.55 8.42 8.13 1x4uA20 LYS 29 HA 0.03 0.10 0.57 -0.75 4.32 4.27 1x4uA20 LYS 29 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 1x4uA20 LYS 29 HB3 -0.01 0.08 -0.08 -0.04 1.79 1.74 1x4uA20 LYS 29 HG2 0.00 0.04 -0.04 -0.04 1.46 1.42 1x4uA20 LYS 29 HG3 0.02 -0.06 -0.14 -0.04 1.46 1.25 1x4uA20 LYS 29 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.64 1x4uA20 LYS 29 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1x4uA20 LYS 29 HE2 0.01 0.01 -0.06 -0.04 2.99 2.91 1x4uA20 LYS 29 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1x4uA20 ARG 30 H -0.12 0.19 0.18 -0.55 8.46 8.16 1x4uA20 ARG 30 HA -0.73 -0.05 0.35 -0.75 4.34 3.16 1x4uA20 ARG 30 HB2 -0.77 0.02 0.17 -0.04 1.90 1.28 1x4uA20 ARG 30 HB3 -0.41 0.03 0.14 -0.04 1.80 1.52 1x4uA20 ARG 30 HG2 -0.58 0.04 -0.08 -0.04 1.67 1.01 1x4uA20 ARG 30 HG3 -2.25 -0.07 -0.05 -0.04 1.67 -0.74 1x4uA20 ARG 30 HD2 -0.59 -0.08 -0.19 -0.04 3.22 2.31 1x4uA20 ARG 30 HD3 -0.84 0.04 -0.03 -0.04 3.22 2.35 1x4uA20 ARG 31 H 0.05 0.24 0.39 -0.55 8.46 8.59 1x4uA20 ARG 31 HA -0.01 0.12 0.53 -0.75 4.34 4.23 1x4uA20 ARG 31 HB2 0.09 -0.00 0.03 -0.04 1.90 1.98 1x4uA20 ARG 31 HB3 0.14 -0.13 -0.14 -0.04 1.80 1.63 1x4uA20 ARG 31 HG2 0.03 -0.03 0.05 -0.04 1.67 1.68 1x4uA20 ARG 31 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 1x4uA20 ARG 31 HD2 -0.00 -0.08 -0.12 -0.04 3.22 2.98 1x4uA20 ARG 31 HD3 0.04 -0.01 -0.10 -0.04 3.22 3.11 1x4uA20 SER 32 H 0.04 0.20 0.13 -0.55 8.46 8.29 1x4uA20 SER 32 HA 0.08 0.27 0.95 -0.75 4.49 5.04 1x4uA20 SER 32 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 1x4uA20 SER 32 HB3 0.03 0.08 -0.08 -0.04 3.93 3.93 1x4uA20 CYS 33 H 0.24 0.68 0.18 -0.55 8.50 9.05 1x4uA20 CYS 33 HA 0.14 0.12 0.39 -0.75 4.58 4.46 1x4uA20 CYS 33 HB2 0.35 0.09 0.12 -0.04 2.97 3.49 1x4uA20 CYS 33 HB3 0.20 -0.31 0.14 -0.04 2.97 2.97 1x4uA20 SER 34 H 0.08 -0.01 0.34 -0.55 8.46 8.33 1x4uA20 SER 34 HA 0.06 0.28 0.82 -0.75 4.49 4.90 1x4uA20 SER 34 HB2 0.09 0.31 0.11 -0.04 3.95 4.42 1x4uA20 SER 34 HB3 0.05 -0.08 -0.10 -0.04 3.93 3.75 1x4uA20 ASN 35 H 0.05 -0.18 0.11 -0.55 8.53 7.96 1x4uA20 ASN 35 HA 0.03 0.26 0.61 -0.75 4.76 4.90 1x4uA20 ASN 35 HB2 0.01 0.07 0.04 -0.04 2.88 2.96 1x4uA20 ASN 35 HB3 0.02 -0.25 0.21 -0.04 2.79 2.73 1x4uA20 ASN 35 HD21 0.00 -0.16 0.03 -0.04 7.03 6.85 1x4uA20 ASN 35 HD22 0.01 0.13 -0.04 -0.04 7.74 7.79 1x4uA20 CYS 36 H 0.06 -0.07 0.10 -0.55 8.50 8.04 1x4uA20 CYS 36 HA 0.05 0.21 0.39 -0.75 4.58 4.47 1x4uA20 CYS 36 HB2 0.10 0.12 0.02 -0.04 2.97 3.17 1x4uA20 CYS 36 HB3 0.09 0.00 0.10 -0.04 2.97 3.12 1x4uA20 GLY 37 H 0.11 -0.23 -0.42 -0.55 8.43 7.34 1x4uA20 GLY 37 HA2 0.08 0.29 0.05 -0.51 4.01 3.92 1x4uA20 GLY 37 HA3 0.05 0.21 0.37 -0.51 4.01 4.14 1x4uA20 ASN 38 H 0.21 -0.18 -0.04 -0.55 8.53 7.98 1x4uA20 ASN 38 HA -0.01 0.32 0.84 -0.75 4.76 5.16 1x4uA20 ASN 38 HB2 0.09 -0.10 -0.03 -0.04 2.88 2.79 1x4uA20 ASN 38 HB3 -0.13 0.02 0.13 -0.04 2.79 2.77 1x4uA20 ASN 38 HD21 0.17 -0.05 -0.03 -0.04 7.03 7.08 1x4uA20 ASN 38 HD22 0.10 0.08 -0.07 -0.04 7.74 7.82 1x4uA20 SER 39 H -0.19 0.16 0.14 -0.55 8.46 8.02 1x4uA20 SER 39 HA -0.08 0.45 0.72 -0.75 4.49 4.82 1x4uA20 SER 39 HB2 -0.14 -0.02 0.07 -0.04 3.95 3.81 1x4uA20 SER 39 HB3 -0.23 -0.03 -0.07 -0.04 3.93 3.56 1x4uA20 PHE 40 H 0.10 0.79 0.28 -0.55 8.34 8.96 1x4uA20 PHE 40 HA 0.25 -0.15 0.67 -0.75 4.62 4.64 1x4uA20 PHE 40 HB2 0.11 0.13 -0.19 -0.04 3.15 3.15 1x4uA20 PHE 40 HB3 0.14 -0.16 0.07 -0.04 3.06 3.06 1x4uA20 PHE 40 HD2 0.09 -0.05 -0.12 -0.04 7.28 7.16 1x4uA20 PHE 40 HE2 0.06 -0.02 -0.10 -0.04 7.38 7.28 1x4uA20 PHE 40 HZ 0.05 0.10 -0.04 -0.04 7.32 7.38 1x4uA20 CYS 41 H 0.37 -0.06 0.23 -0.55 8.50 8.49 1x4uA20 CYS 41 HA 0.41 0.32 0.66 -0.75 4.58 5.22 1x4uA20 CYS 41 HB2 0.04 0.12 0.19 -0.04 2.97 3.28 1x4uA20 CYS 41 HB3 -0.04 0.10 0.15 -0.04 2.97 3.13 1x4uA20 SER 42 H 0.10 0.27 0.13 -0.55 8.46 8.41 1x4uA20 SER 42 HA 0.03 0.19 0.43 -0.75 4.49 4.39 1x4uA20 SER 42 HB2 -0.01 0.09 0.16 -0.04 3.95 4.15 1x4uA20 SER 42 HB3 0.03 0.05 0.12 -0.04 3.93 4.09 1x4uA20 ARG 43 H 0.07 -0.25 -0.78 -0.55 8.46 6.95 1x4uA20 ARG 43 HA -0.02 0.35 0.88 -0.75 4.34 4.80 1x4uA20 ARG 43 HB2 0.01 0.07 -0.08 -0.04 1.90 1.86 1x4uA20 ARG 43 HB3 0.04 -0.13 -0.00 -0.04 1.80 1.67 1x4uA20 ARG 43 HG2 0.04 -0.04 -0.12 -0.04 1.67 1.52 1x4uA20 ARG 43 HG3 -0.00 0.09 0.08 -0.04 1.67 1.79 1x4uA20 ARG 43 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 1x4uA20 ARG 43 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1x4uA20 CYS 44 H 0.12 -0.10 -0.03 -0.55 8.50 7.94 1x4uA20 CYS 44 HA 0.20 0.28 0.78 -0.75 4.58 5.09 1x4uA20 CYS 44 HB2 0.27 -0.14 0.23 -0.04 2.97 3.28 1x4uA20 CYS 44 HB3 0.06 -0.06 0.13 -0.04 2.97 3.06 1x4uA20 CYS 45 H 0.12 0.35 -0.03 -0.55 8.50 8.39 1x4uA20 CYS 45 HA 0.07 0.29 0.55 -0.75 4.58 4.74 1x4uA20 CYS 45 HB2 0.18 -0.17 -0.15 -0.04 2.97 2.79 1x4uA20 CYS 45 HB3 0.11 0.14 -0.06 -0.04 2.97 3.12 1x4uA20 SER 46 H 0.02 0.16 -0.97 -0.55 8.46 7.12 1x4uA20 SER 46 HA 0.10 0.21 0.72 -0.75 4.49 4.77 1x4uA20 SER 46 HB2 -0.09 0.03 0.09 -0.04 3.95 3.93 1x4uA20 SER 46 HB3 -0.09 0.01 -0.29 -0.04 3.93 3.52 1x4uA20 PHE 47 H 0.29 0.26 -0.37 -0.55 8.34 7.97 1x4uA20 PHE 47 HA 0.03 0.22 0.93 -0.75 4.62 5.04 1x4uA20 PHE 47 HB2 -0.02 -0.02 -0.02 -0.04 3.15 3.05 1x4uA20 PHE 47 HB3 -0.03 0.07 -0.11 -0.04 3.06 2.95 1x4uA20 PHE 47 HD2 -0.02 0.10 -0.02 -0.04 7.28 7.30 1x4uA20 PHE 47 HE2 -0.01 -0.02 0.04 -0.04 7.38 7.35 1x4uA20 PHE 47 HZ 0.00 0.01 -0.00 -0.04 7.32 7.28 1x4uA20 LYS 48 H -0.05 0.21 0.07 -0.55 8.42 8.08 1x4uA20 LYS 48 HA -0.49 0.21 0.65 -0.75 4.32 3.94 1x4uA20 LYS 48 HB2 -0.21 -0.00 0.11 -0.04 1.87 1.73 1x4uA20 LYS 48 HB3 -0.32 0.03 -0.11 -0.04 1.79 1.35 1x4uA20 LYS 48 HG2 -1.79 0.01 -0.23 -0.04 1.46 -0.60 1x4uA20 LYS 48 HG3 -0.87 -0.04 -0.17 -0.04 1.46 0.34 1x4uA20 LYS 48 HD2 -0.03 -0.00 -0.08 -0.04 1.69 1.54 1x4uA20 LYS 48 HD3 -0.14 0.01 -0.05 -0.04 1.68 1.46 1x4uA20 LYS 48 HE2 -0.08 0.01 -0.06 -0.04 2.99 2.81 1x4uA20 LYS 48 HE3 -0.26 -0.00 -0.13 -0.04 2.99 2.56 1x4uA20 VAL 49 H -0.14 0.80 0.38 -0.55 8.24 8.73 1x4uA20 VAL 49 HA -0.05 0.24 0.89 -0.75 4.13 4.46 1x4uA20 VAL 49 HB -0.03 0.08 0.02 -0.04 2.12 2.15 1x4uA20 VAL 49 HG13 -0.01 0.03 -0.33 -0.04 0.97 0.62 1x4uA20 VAL 49 HG23 -0.03 0.00 -0.14 -0.04 0.95 0.75 1x4uA20 PRO 50 HA -0.03 0.26 0.50 -0.51 4.44 4.65 1x4uA20 PRO 50 HB2 -0.02 -0.06 -0.00 -0.04 2.28 2.16 1x4uA20 PRO 50 HB3 -0.02 0.19 0.11 -0.04 2.02 2.25 1x4uA20 PRO 50 HG2 -0.02 -0.05 0.08 -0.04 2.03 2.00 1x4uA20 PRO 50 HG3 -0.02 0.10 0.07 -0.04 2.03 2.14 1x4uA20 PRO 50 HD2 -0.03 0.07 0.20 -0.04 3.68 3.88 1x4uA20 PRO 50 HD3 -0.03 0.20 0.17 -0.04 3.65 3.95 1x4uA20 LYS 51 H -0.02 0.33 0.02 -0.55 8.42 8.19 1x4uA20 LYS 51 HA -0.01 0.03 0.53 -0.75 4.32 4.12 1x4uA20 LYS 51 HB2 0.00 -0.00 0.17 -0.04 1.87 2.00 1x4uA20 LYS 51 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.74 1x4uA20 LYS 51 HG2 -0.01 0.00 -0.18 -0.04 1.46 1.24 1x4uA20 LYS 51 HG3 -0.01 0.29 -0.12 -0.04 1.46 1.58 1x4uA20 LYS 51 HD2 0.00 -0.09 0.01 -0.04 1.69 1.57 1x4uA20 LYS 51 HD3 0.00 0.02 0.04 -0.04 1.68 1.71 1x4uA20 LYS 51 HE2 0.01 0.02 -0.06 -0.04 2.99 2.91 1x4uA20 LYS 51 HE3 0.00 -0.04 -0.16 -0.04 2.99 2.75 1x4uA20 SER 52 H -0.01 0.33 -0.90 -0.55 8.46 7.33 1x4uA20 SER 52 HA -0.00 0.14 0.75 -0.75 4.49 4.62 1x4uA20 SER 52 HB2 -0.01 0.25 0.06 -0.04 3.95 4.21 1x4uA20 SER 52 HB3 -0.01 0.02 0.05 -0.04 3.93 3.94 1x4uA20 SER 53 H -0.01 0.01 -0.02 -0.55 8.46 7.90 1x4uA20 SER 53 HA -0.01 0.27 0.92 -0.75 4.49 4.92 1x4uA20 SER 53 HB2 -0.01 0.12 0.04 -0.04 3.95 4.06 1x4uA20 SER 53 HB3 -0.01 0.02 -0.07 -0.04 3.93 3.83 1x4uA20 MET 54 H -0.00 -0.02 0.06 -0.55 8.47 7.96 1x4uA20 MET 54 HA -0.00 0.10 0.34 -0.75 4.52 4.21 1x4uA20 MET 54 HB2 0.00 -0.04 -0.02 -0.04 2.15 2.05 1x4uA20 MET 54 HB3 0.00 0.09 -0.02 -0.04 2.03 2.06 1x4uA20 MET 54 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 1x4uA20 MET 54 HG3 -0.00 -0.07 0.07 -0.04 2.56 2.51 1x4uA20 MET 54 HE3 0.00 -0.03 -0.14 -0.04 2.10 1.89 1x4uA20 GLY 55 H -0.00 -0.17 -0.40 -0.55 8.43 7.31 1x4uA20 GLY 55 HA2 -0.00 0.06 0.13 -0.51 4.01 3.69 1x4uA20 GLY 55 HA3 0.00 0.23 0.77 -0.51 4.01 4.50 1x4uA20 ALA 56 H -0.00 -0.02 -0.11 -0.55 8.40 7.73 1x4uA20 ALA 56 HA 0.00 0.26 0.78 -0.75 4.34 4.63 1x4uA20 ALA 56 HB3 0.00 0.05 0.04 -0.04 1.41 1.46 1x4uA20 THR 57 H -0.00 0.10 -0.17 -0.55 8.28 7.66 1x4uA20 THR 57 HA -0.00 0.03 0.36 -0.75 4.39 4.02 1x4uA20 THR 57 HB -0.00 0.02 -0.01 -0.04 4.32 4.28 1x4uA20 THR 57 HG23 -0.00 0.01 0.01 -0.04 1.22 1.20 1x4uA20 ALA 58 H -0.00 0.20 0.24 -0.55 8.40 8.30 1x4uA20 ALA 58 HA -0.00 0.23 0.81 -0.75 4.34 4.63 1x4uA20 ALA 58 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46 1x4uA20 PRO 59 HA -0.00 0.13 0.39 -0.51 4.44 4.44 1x4uA20 PRO 59 HB2 -0.00 0.04 0.10 -0.04 2.28 2.38 1x4uA20 PRO 59 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1x4uA20 PRO 59 HG2 -0.00 0.02 0.00 -0.04 2.03 2.02 1x4uA20 PRO 59 HG3 -0.00 0.07 0.06 -0.04 2.03 2.13 1x4uA20 PRO 59 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 1x4uA20 PRO 59 HD3 -0.00 0.20 0.15 -0.04 3.65 3.96 1x4uA20 GLU 60 H -0.00 -0.12 -0.78 -0.55 8.60 7.15 1x4uA20 GLU 60 HA -0.00 0.23 0.92 -0.75 4.29 4.68 1x4uA20 GLU 60 HB2 0.00 0.01 0.03 -0.04 2.09 2.10 1x4uA20 GLU 60 HB3 0.00 0.06 -0.11 -0.04 1.99 1.91 1x4uA20 GLU 60 HG2 0.00 -0.12 0.03 -0.04 2.34 2.21 1x4uA20 GLU 60 HG3 0.00 0.04 -0.12 -0.04 2.34 2.23 1x4uA20 ALA 61 H -0.00 -0.03 -0.04 -0.55 8.40 7.79 1x4uA20 ALA 61 HA -0.00 0.07 0.52 -0.75 4.34 4.18 1x4uA20 ALA 61 HB3 -0.00 0.05 0.19 -0.04 1.41 1.61 1x4uA20 GLN 62 H -0.00 0.25 -0.80 -0.55 8.47 7.37 1x4uA20 GLN 62 HA -0.01 0.16 0.80 -0.75 4.36 4.56 1x4uA20 GLN 62 HB2 -0.01 0.02 -0.05 -0.04 2.15 2.07 1x4uA20 GLN 62 HB3 -0.01 0.08 -0.12 -0.04 2.02 1.94 1x4uA20 GLN 62 HG2 -0.00 -0.06 -0.32 -0.04 2.40 1.97 1x4uA20 GLN 62 HG3 -0.00 -0.02 -0.09 -0.04 2.39 2.23 1x4uA20 GLN 62 HE21 -0.00 0.09 -0.04 -0.04 6.97 6.98 1x4uA20 GLN 62 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.58 1x4uA20 ARG 63 H -0.01 0.08 0.10 -0.55 8.46 8.09 1x4uA20 ARG 63 HA -0.01 0.14 0.55 -0.75 4.34 4.27 1x4uA20 ARG 63 HB2 -0.00 0.01 0.15 -0.04 1.90 2.02 1x4uA20 ARG 63 HB3 -0.01 0.01 0.02 -0.04 1.80 1.78 1x4uA20 ARG 63 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.57 1x4uA20 ARG 63 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 1x4uA20 ARG 63 HD2 -0.01 0.04 0.05 -0.04 3.22 3.27 1x4uA20 ARG 63 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.16 1x4uA20 GLU 64 H -0.01 0.00 -0.06 -0.55 8.60 7.99 1x4uA20 GLU 64 HA -0.01 0.07 0.37 -0.75 4.29 3.97 1x4uA20 GLU 64 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 1x4uA20 GLU 64 HB3 -0.01 -0.03 -0.12 -0.04 1.99 1.79 1x4uA20 GLU 64 HG2 0.01 0.01 -0.01 -0.04 2.34 2.30 1x4uA20 GLU 64 HG3 0.00 0.05 -0.06 -0.04 2.34 2.29 1x4uA20 THR 65 H -0.02 0.17 0.13 -0.55 8.28 8.01 1x4uA20 THR 65 HA -0.07 0.19 0.79 -0.75 4.39 4.55 1x4uA20 THR 65 HB -0.18 -0.03 -0.14 -0.04 4.32 3.93 1x4uA20 THR 65 HG23 -0.06 0.07 -0.24 -0.04 1.22 0.95 1x4uA20 VAL 66 H -0.08 0.67 0.24 -0.55 8.24 8.52 1x4uA20 VAL 66 HA 0.01 0.19 0.97 -0.75 4.13 4.54 1x4uA20 VAL 66 HB 0.04 0.00 0.01 -0.04 2.12 2.14 1x4uA20 VAL 66 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1x4uA20 VAL 66 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.79 1x4uA20 PHE 67 H 0.22 0.18 0.16 -0.55 8.34 8.34 1x4uA20 PHE 67 HA 0.04 0.30 0.77 -0.75 4.62 4.98 1x4uA20 PHE 67 HB2 0.02 -0.02 0.14 -0.04 3.15 3.26 1x4uA20 PHE 67 HB3 0.03 0.16 -0.04 -0.04 3.06 3.16 1x4uA20 PHE 67 HD2 0.00 -0.04 -0.15 -0.04 7.28 7.05 1x4uA20 PHE 67 HE2 -0.02 0.03 -0.14 -0.04 7.38 7.21 1x4uA20 PHE 67 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 1x4uA20 VAL 68 H 0.14 0.78 0.33 -0.55 8.24 8.94 1x4uA20 VAL 68 HA 0.06 -0.07 1.00 -0.75 4.13 4.37 1x4uA20 VAL 68 HB -0.02 -0.22 0.23 -0.04 2.12 2.07 1x4uA20 VAL 68 HG13 0.02 0.06 -0.26 -0.04 0.97 0.76 1x4uA20 VAL 68 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 1x4uA20 CYS 69 H -0.15 0.00 0.21 -0.55 8.50 8.02 1x4uA20 CYS 69 HA -0.23 0.38 0.65 -0.75 4.58 4.63 1x4uA20 CYS 69 HB2 -1.81 -0.03 0.00 -0.04 2.97 1.10 1x4uA20 CYS 69 HB3 -1.71 0.05 -0.01 -0.04 2.97 1.26 1x4uA20 ALA 70 H -0.07 0.42 0.27 -0.55 8.40 8.48 1x4uA20 ALA 70 HA -0.75 0.11 0.34 -0.75 4.34 3.29 1x4uA20 ALA 70 HB3 -0.08 0.04 0.14 -0.04 1.41 1.47 1x4uA20 SER 71 H -0.15 0.02 -0.20 -0.55 8.46 7.58 1x4uA20 SER 71 HA -0.05 0.13 0.31 -0.75 4.49 4.12 1x4uA20 SER 71 HB2 0.05 -0.05 0.06 -0.04 3.95 3.97 1x4uA20 SER 71 HB3 0.02 -0.06 -0.03 -0.04 3.93 3.82 1x4uA20 CYS 72 H -0.15 0.11 -0.37 -0.55 8.50 7.54 1x4uA20 CYS 72 HA -0.05 0.17 0.63 -0.75 4.58 4.58 1x4uA20 CYS 72 HB2 -0.09 -0.07 0.25 -0.04 2.97 3.02 1x4uA20 CYS 72 HB3 -0.04 0.04 0.04 -0.04 2.97 2.98 1x4uA20 ASN 73 H -0.15 0.45 0.03 -0.55 8.53 8.31 1x4uA20 ASN 73 HA -0.09 -0.02 0.25 -0.75 4.76 4.15 1x4uA20 ASN 73 HB2 -0.10 -0.05 -0.13 -0.04 2.88 2.56 1x4uA20 ASN 73 HB3 -0.54 0.01 -0.06 -0.04 2.79 2.15 1x4uA20 ASN 73 HD21 -0.59 0.01 -0.27 -0.04 7.03 6.14 1x4uA20 ASN 73 HD22 -0.18 0.04 -0.15 -0.04 7.74 7.40 1x4uA20 GLN 74 H -0.22 0.57 -0.54 -0.55 8.47 7.73 1x4uA20 GLN 74 HA -0.14 0.05 0.32 -0.75 4.36 3.84 1x4uA20 GLN 74 HB2 -0.11 0.10 0.01 -0.04 2.15 2.10 1x4uA20 GLN 74 HB3 -0.09 -0.01 -0.07 -0.04 2.02 1.81 1x4uA20 GLN 74 HG2 -0.31 -0.04 -0.02 -0.04 2.40 1.99 1x4uA20 GLN 74 HG3 -0.14 -0.09 -0.11 -0.04 2.39 2.00 1x4uA20 GLN 74 HE21 -0.27 -0.05 -0.11 -0.04 6.97 6.49 1x4uA20 GLN 74 HE22 -0.10 0.01 -0.04 -0.04 7.69 7.52 1x4uA20 THR 75 H -0.08 0.28 -0.08 -0.55 8.28 7.85 1x4uA20 THR 75 HA -0.03 0.04 0.45 -0.75 4.39 4.09 1x4uA20 THR 75 HB -0.03 -0.09 0.23 -0.04 4.32 4.39 1x4uA20 THR 75 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 1x4uA20 LEU 76 H -0.05 0.55 -0.07 -0.55 8.37 8.25 1x4uA20 LEU 76 HA -0.02 0.06 0.36 -0.75 4.35 3.99 1x4uA20 LEU 76 HB2 -0.04 0.00 -0.00 -0.04 1.64 1.56 1x4uA20 LEU 76 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.50 1x4uA20 LEU 76 HG -0.03 0.03 -0.13 -0.04 1.64 1.46 1x4uA20 LEU 76 HD13 -0.02 -0.05 -0.12 -0.04 0.93 0.70 1x4uA20 LEU 76 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.76 1x4uA20 SER 77 H -0.05 0.53 -0.17 -0.55 8.46 8.21 1x4uA20 SER 77 HA -0.03 0.04 0.49 -0.75 4.49 4.23 1x4uA20 SER 77 HB2 -0.04 -0.11 0.11 -0.04 3.95 3.87 1x4uA20 SER 77 HB3 -0.05 0.11 0.16 -0.04 3.93 4.10 1x4uA20 LYS 78 H -0.03 0.57 -0.94 -0.55 8.42 7.47 1x4uA20 LYS 78 HA -0.02 -0.01 0.72 -0.75 4.32 4.25 1x4uA20 LYS 78 HB2 -0.03 0.15 -0.06 -0.04 1.87 1.88 1x4uA20 LYS 78 HB3 -0.03 0.16 0.14 -0.04 1.79 2.02 1x4uA20 LYS 78 HG2 -0.02 -0.23 -0.28 -0.04 1.46 0.89 1x4uA20 LYS 78 HG3 -0.02 -0.05 -0.07 -0.04 1.46 1.27 1x4uA20 LYS 78 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.51 1x4uA20 LYS 78 HD3 -0.03 0.02 -0.12 -0.04 1.68 1.51 1x4uA20 LYS 78 HE2 -0.01 -0.08 -0.46 -0.04 2.99 2.40 1x4uA20 LYS 78 HE3 -0.01 -0.05 -0.12 -0.04 2.99 2.77 1x4uA20 SER 79 H -0.01 0.14 0.02 -0.55 8.46 8.06 1x4uA20 SER 79 HA -0.01 0.22 0.71 -0.75 4.49 4.66 1x4uA20 SER 79 HB2 -0.01 -0.03 0.16 -0.04 3.95 4.02 1x4uA20 SER 79 HB3 -0.01 -0.01 0.24 -0.04 3.93 4.12 1x4uA20 GLY 80 H -0.01 0.37 -0.62 -0.55 8.43 7.62 1x4uA20 GLY 80 HA2 -0.01 0.17 0.79 -0.51 4.01 4.45 1x4uA20 GLY 80 HA3 -0.01 0.01 0.23 -0.51 4.01 3.73 1x4uA20 PRO 81 HA -0.00 0.06 0.46 -0.51 4.44 4.44 1x4uA20 PRO 81 HB2 -0.00 0.03 0.06 -0.04 2.28 2.33 1x4uA20 PRO 81 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1x4uA20 PRO 81 HG2 -0.00 0.02 0.13 -0.04 2.03 2.13 1x4uA20 PRO 81 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1x4uA20 PRO 81 HD2 -0.01 0.08 0.14 -0.04 3.68 3.86 1x4uA20 PRO 81 HD3 -0.00 0.12 0.16 -0.04 3.65 3.89 1x4uA20 SER 82 H -0.01 0.20 0.29 -0.55 8.46 8.40 1x4uA20 SER 82 HA -0.01 0.04 0.52 -0.75 4.49 4.28 1x4uA20 SER 82 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 1x4uA20 SER 82 HB3 -0.01 0.13 0.14 -0.04 3.93 4.16 1x4uA20 SER 83 H -0.01 0.10 0.20 -0.55 8.46 8.21 1x4uA20 SER 83 HA 0.00 0.20 0.80 -0.75 4.49 4.74 1x4uA20 SER 83 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 1x4uA20 SER 83 HB3 0.00 0.06 0.02 -0.04 3.93 3.98 1x4uA20 GLY 84 H 0.00 0.14 0.06 -0.55 8.43 8.09 1x4uA20 GLY 84 HA2 0.01 0.03 0.16 -0.51 4.01 3.70 1x4uA20 GLY 84 HA3 0.01 0.25 0.73 -0.51 4.01 4.49