============================================================================= 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 -15.387 22.308 -3.706 -99.200 -91.000 PHE 14 1.000 -13.268 8.293 2.323 -99.200 -91.000 PHE 24 1.000 -9.000 -2.501 1.058 -99.200 -91.000 PHE 40 1.000 -1.515 1.536 -1.210 -99.200 -91.000 PHE 47 1.000 5.610 -5.086 -4.617 -99.200 -91.000 PHE 67 1.000 5.661 -6.734 5.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4uA3 GLY 1 HA2 -0.00 -0.13 0.23 -0.51 4.01 3.60 1x4uA3 GLY 1 HA3 -0.00 -0.01 0.16 -0.51 4.01 3.64 1x4uA3 SER 2 H -0.00 0.02 0.08 -0.55 8.46 8.01 1x4uA3 SER 2 HA -0.00 0.02 0.36 -0.75 4.49 4.12 1x4uA3 SER 2 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.02 1x4uA3 SER 2 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 1x4uA3 SER 3 H -0.00 0.17 0.18 -0.55 8.46 8.26 1x4uA3 SER 3 HA 0.00 0.03 0.53 -0.75 4.49 4.29 1x4uA3 SER 3 HB2 0.00 0.24 -0.09 -0.04 3.95 4.06 1x4uA3 SER 3 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.86 1x4uA3 GLY 4 H 0.00 0.15 0.15 -0.55 8.43 8.19 1x4uA3 GLY 4 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 1x4uA3 GLY 4 HA3 -0.00 0.24 0.93 -0.51 4.01 4.67 1x4uA3 SER 5 H -0.00 0.21 0.19 -0.55 8.46 8.31 1x4uA3 SER 5 HA 0.00 0.18 0.92 -0.75 4.49 4.84 1x4uA3 SER 5 HB2 0.01 0.02 -0.07 -0.04 3.95 3.87 1x4uA3 SER 5 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 1x4uA3 SER 6 H -0.01 0.21 0.16 -0.55 8.46 8.28 1x4uA3 SER 6 HA -0.02 0.19 0.98 -0.75 4.49 4.89 1x4uA3 SER 6 HB2 -0.02 0.02 -0.10 -0.04 3.95 3.82 1x4uA3 SER 6 HB3 -0.02 -0.00 0.06 -0.04 3.93 3.92 1x4uA3 GLY 7 H -0.06 0.25 0.15 -0.55 8.43 8.21 1x4uA3 GLY 7 HA2 -0.18 0.05 0.46 -0.51 4.01 3.83 1x4uA3 GLY 7 HA3 -0.09 0.07 0.32 -0.51 4.01 3.80 1x4uA3 ARG 8 H -0.68 0.27 0.17 -0.55 8.46 7.67 1x4uA3 ARG 8 HA -0.28 0.10 0.55 -0.75 4.34 3.95 1x4uA3 ARG 8 HB2 -0.15 0.06 -0.27 -0.04 1.90 1.50 1x4uA3 ARG 8 HB3 -0.18 -0.02 -0.07 -0.04 1.80 1.50 1x4uA3 ARG 8 HG2 -0.08 -0.00 -0.11 -0.04 1.67 1.44 1x4uA3 ARG 8 HG3 -0.07 0.03 0.12 -0.04 1.67 1.71 1x4uA3 ARG 8 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.14 1x4uA3 ARG 8 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.04 1x4uA3 TYR 9 H -0.04 0.23 0.14 -0.55 8.29 8.08 1x4uA3 TYR 9 HA 0.00 0.15 0.77 -0.75 4.56 4.73 1x4uA3 TYR 9 HB2 0.01 0.00 0.03 -0.04 3.06 3.06 1x4uA3 TYR 9 HB3 0.00 0.05 0.09 -0.04 2.98 3.08 1x4uA3 TYR 9 HD2 0.00 0.02 -0.03 -0.04 7.15 7.10 1x4uA3 TYR 9 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1x4uA3 PRO 10 HA 0.05 0.08 0.43 -0.51 4.44 4.49 1x4uA3 PRO 10 HB2 0.04 0.00 0.00 -0.04 2.28 2.29 1x4uA3 PRO 10 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 1x4uA3 PRO 10 HG2 0.05 0.03 0.02 -0.04 2.03 2.09 1x4uA3 PRO 10 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1x4uA3 PRO 10 HD2 0.14 0.11 0.24 -0.04 3.68 4.13 1x4uA3 PRO 10 HD3 0.05 0.14 0.13 -0.04 3.65 3.92 1x4uA3 THR 11 H 0.05 0.16 0.08 -0.55 8.28 8.02 1x4uA3 THR 11 HA 0.08 0.02 0.44 -0.75 4.39 4.18 1x4uA3 THR 11 HB 0.06 0.21 0.06 -0.04 4.32 4.61 1x4uA3 THR 11 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 1x4uA3 ASN 12 H 0.13 0.22 0.04 -0.55 8.53 8.37 1x4uA3 ASN 12 HA 0.04 0.04 0.47 -0.75 4.76 4.57 1x4uA3 ASN 12 HB2 0.05 0.12 -0.28 -0.04 2.88 2.72 1x4uA3 ASN 12 HB3 0.07 -0.02 -0.09 -0.04 2.79 2.71 1x4uA3 ASN 12 HD21 0.04 0.10 -0.41 -0.04 7.03 6.72 1x4uA3 ASN 12 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.66 1x4uA3 ASN 13 H 0.00 0.15 0.08 -0.55 8.53 8.22 1x4uA3 ASN 13 HA -0.18 0.01 0.34 -0.75 4.76 4.18 1x4uA3 ASN 13 HB2 -0.04 -0.01 0.15 -0.04 2.88 2.94 1x4uA3 ASN 13 HB3 -0.12 0.05 -0.00 -0.04 2.79 2.68 1x4uA3 ASN 13 HD21 -0.07 0.02 0.01 -0.04 7.03 6.95 1x4uA3 ASN 13 HD22 -0.04 0.02 0.02 -0.04 7.74 7.69 1x4uA3 PHE 14 H -0.49 0.11 0.23 -0.55 8.34 7.63 1x4uA3 PHE 14 HA 0.01 0.08 0.71 -0.75 4.62 4.66 1x4uA3 PHE 14 HB2 0.00 -0.02 0.10 -0.04 3.15 3.20 1x4uA3 PHE 14 HB3 0.00 0.07 0.14 -0.04 3.06 3.23 1x4uA3 PHE 14 HD2 0.00 0.05 0.12 -0.04 7.28 7.42 1x4uA3 PHE 14 HE2 -0.00 0.00 0.03 -0.04 7.38 7.38 1x4uA3 PHE 14 HZ -0.00 0.01 0.03 -0.04 7.32 7.32 1x4uA3 GLY 15 H 0.05 0.28 0.08 -0.55 8.43 8.29 1x4uA3 GLY 15 HA2 0.12 0.20 0.71 -0.51 4.01 4.52 1x4uA3 GLY 15 HA3 0.03 0.02 0.28 -0.51 4.01 3.83 1x4uA3 ASN 16 H 0.13 0.24 0.01 -0.55 8.53 8.36 1x4uA3 ASN 16 HA -0.31 0.11 0.58 -0.75 4.76 4.39 1x4uA3 ASN 16 HB2 -0.06 0.12 -0.15 -0.04 2.88 2.74 1x4uA3 ASN 16 HB3 -0.19 -0.10 -0.35 -0.04 2.79 2.11 1x4uA3 ASN 16 HD21 -0.01 0.09 -0.06 -0.04 7.03 7.01 1x4uA3 ASN 16 HD22 -0.01 0.05 -0.06 -0.04 7.74 7.68 1x4uA3 CYS 17 H -0.48 0.15 -0.23 -0.55 8.50 7.39 1x4uA3 CYS 17 HA 0.17 0.18 0.20 -0.75 4.58 4.37 1x4uA3 CYS 17 HB2 -0.16 0.24 0.09 -0.04 2.97 3.10 1x4uA3 CYS 17 HB3 -0.05 -0.25 0.06 -0.04 2.97 2.69 1x4uA3 THR 18 H -0.23 0.24 0.29 -0.55 8.28 8.04 1x4uA3 THR 18 HA -0.05 0.28 0.75 -0.75 4.39 4.62 1x4uA3 THR 18 HB -0.43 -0.09 0.08 -0.04 4.32 3.84 1x4uA3 THR 18 HG23 -0.03 0.02 0.13 -0.04 1.22 1.29 1x4uA3 GLY 19 H 0.14 -0.21 -0.16 -0.55 8.43 7.65 1x4uA3 GLY 19 HA2 0.13 0.37 0.98 -0.51 4.01 4.97 1x4uA3 GLY 19 HA3 0.21 -0.06 0.32 -0.51 4.01 3.96 1x4uA3 CYS 20 H 0.10 -0.11 0.11 -0.55 8.50 8.05 1x4uA3 CYS 20 HA 0.03 0.35 0.77 -0.75 4.58 4.98 1x4uA3 CYS 20 HB2 0.01 0.13 0.13 -0.04 2.97 3.21 1x4uA3 CYS 20 HB3 0.05 0.03 0.03 -0.04 2.97 3.03 1x4uA3 SER 21 H 0.01 -0.06 -0.44 -0.55 8.46 7.43 1x4uA3 SER 21 HA -0.06 0.23 0.17 -0.75 4.49 4.07 1x4uA3 SER 21 HB2 -0.03 0.00 0.11 -0.04 3.95 3.99 1x4uA3 SER 21 HB3 -0.01 0.06 -0.13 -0.04 3.93 3.81 1x4uA3 ALA 22 H -0.13 -0.19 -0.45 -0.55 8.40 7.09 1x4uA3 ALA 22 HA -0.11 0.24 0.83 -0.75 4.34 4.54 1x4uA3 ALA 22 HB3 -0.09 -0.00 0.07 -0.04 1.41 1.35 1x4uA3 THR 23 H -0.15 0.27 0.13 -0.55 8.28 7.98 1x4uA3 THR 23 HA -0.31 0.06 0.40 -0.75 4.39 3.80 1x4uA3 THR 23 HB -0.07 -0.04 -0.01 -0.04 4.32 4.15 1x4uA3 THR 23 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.19 1x4uA3 PHE 24 H -0.05 0.27 0.18 -0.55 8.34 8.18 1x4uA3 PHE 24 HA 0.01 0.01 0.79 -0.75 4.62 4.67 1x4uA3 PHE 24 HB2 -0.00 0.02 0.20 -0.04 3.15 3.33 1x4uA3 PHE 24 HB3 0.00 0.24 0.01 -0.04 3.06 3.26 1x4uA3 PHE 24 HD2 0.01 0.08 -0.15 -0.04 7.28 7.17 1x4uA3 PHE 24 HE2 0.02 -0.02 -0.66 -0.04 7.38 6.68 1x4uA3 PHE 24 HZ -0.03 -0.10 -0.55 -0.04 7.32 6.60 1x4uA3 SER 25 H 0.06 0.09 0.16 -0.55 8.46 8.22 1x4uA3 SER 25 HA 0.04 0.15 0.43 -0.75 4.49 4.36 1x4uA3 SER 25 HB2 0.02 0.09 0.12 -0.04 3.95 4.14 1x4uA3 SER 25 HB3 0.03 -0.20 0.09 -0.04 3.93 3.81 1x4uA3 VAL 26 H 0.02 0.11 0.14 -0.55 8.24 7.97 1x4uA3 VAL 26 HA 0.02 0.14 0.33 -0.75 4.13 3.87 1x4uA3 VAL 26 HB 0.01 0.05 0.01 -0.04 2.12 2.15 1x4uA3 VAL 26 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 1x4uA3 VAL 26 HG23 0.01 -0.04 0.05 -0.04 0.95 0.93 1x4uA3 LEU 27 H 0.03 -0.10 -0.37 -0.55 8.37 7.38 1x4uA3 LEU 27 HA 0.01 0.16 0.53 -0.75 4.35 4.31 1x4uA3 LEU 27 HB2 0.02 -0.11 0.09 -0.04 1.64 1.60 1x4uA3 LEU 27 HB3 0.02 0.02 -0.06 -0.04 1.64 1.58 1x4uA3 LEU 27 HG 0.01 0.00 -0.00 -0.04 1.64 1.61 1x4uA3 LEU 27 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1x4uA3 LEU 27 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 1x4uA3 LYS 28 H 0.05 -0.10 -0.09 -0.55 8.42 7.73 1x4uA3 LYS 28 HA 0.07 -0.01 0.39 -0.75 4.32 4.01 1x4uA3 LYS 28 HB2 0.07 -0.04 0.17 -0.04 1.87 2.03 1x4uA3 LYS 28 HB3 0.18 -0.04 0.16 -0.04 1.79 2.05 1x4uA3 LYS 28 HG2 0.21 0.06 -0.08 -0.04 1.46 1.61 1x4uA3 LYS 28 HG3 0.09 -0.01 0.06 -0.04 1.46 1.56 1x4uA3 LYS 28 HD2 0.07 0.13 0.03 -0.04 1.69 1.88 1x4uA3 LYS 28 HD3 0.14 -0.24 0.05 -0.04 1.68 1.58 1x4uA3 LYS 28 HE2 0.02 -0.12 0.05 -0.04 2.99 2.90 1x4uA3 LYS 28 HE3 0.02 0.01 0.06 -0.04 2.99 3.04 1x4uA3 LYS 29 H 0.04 0.08 0.20 -0.55 8.42 8.19 1x4uA3 LYS 29 HA -0.01 0.17 0.67 -0.75 4.32 4.40 1x4uA3 LYS 29 HB2 -0.04 0.05 -0.03 -0.04 1.87 1.81 1x4uA3 LYS 29 HB3 -0.01 0.11 0.07 -0.04 1.79 1.92 1x4uA3 LYS 29 HG2 0.00 -0.14 0.18 -0.04 1.46 1.46 1x4uA3 LYS 29 HG3 -0.03 0.00 -0.03 -0.04 1.46 1.36 1x4uA3 LYS 29 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 1x4uA3 LYS 29 HD3 -0.01 0.08 0.05 -0.04 1.68 1.76 1x4uA3 LYS 29 HE2 -0.02 -0.05 0.05 -0.04 2.99 2.93 1x4uA3 LYS 29 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 1x4uA3 ARG 30 H -0.19 0.23 0.10 -0.55 8.46 8.04 1x4uA3 ARG 30 HA -0.86 -0.06 0.32 -0.75 4.34 2.98 1x4uA3 ARG 30 HB2 -0.65 0.04 0.12 -0.04 1.90 1.37 1x4uA3 ARG 30 HB3 -0.38 0.02 0.08 -0.04 1.80 1.49 1x4uA3 ARG 30 HG2 -0.55 0.03 -0.12 -0.04 1.67 0.99 1x4uA3 ARG 30 HG3 -2.41 -0.09 -0.08 -0.04 1.67 -0.95 1x4uA3 ARG 30 HD2 -0.33 -0.06 -0.17 -0.04 3.22 2.61 1x4uA3 ARG 30 HD3 -0.60 0.04 -0.04 -0.04 3.22 2.58 1x4uA3 ARG 31 H -0.06 0.37 0.39 -0.55 8.46 8.60 1x4uA3 ARG 31 HA -0.04 0.15 0.68 -0.75 4.34 4.38 1x4uA3 ARG 31 HB2 0.10 0.07 -0.00 -0.04 1.90 2.03 1x4uA3 ARG 31 HB3 0.07 -0.05 -0.10 -0.04 1.80 1.69 1x4uA3 ARG 31 HG2 -0.05 0.01 0.00 -0.04 1.67 1.60 1x4uA3 ARG 31 HG3 -0.02 0.16 -0.05 -0.04 1.67 1.72 1x4uA3 ARG 31 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.06 1x4uA3 ARG 31 HD3 0.05 0.00 -0.23 -0.04 3.22 2.99 1x4uA3 SER 32 H 0.03 0.21 0.13 -0.55 8.46 8.28 1x4uA3 SER 32 HA 0.08 0.25 0.97 -0.75 4.49 5.04 1x4uA3 SER 32 HB2 0.03 -0.02 0.11 -0.04 3.95 4.03 1x4uA3 SER 32 HB3 0.04 0.10 -0.06 -0.04 3.93 3.97 1x4uA3 CYS 33 H 0.25 0.62 0.17 -0.55 8.50 8.99 1x4uA3 CYS 33 HA 0.14 0.10 0.36 -0.75 4.58 4.43 1x4uA3 CYS 33 HB2 0.39 0.09 0.12 -0.04 2.97 3.52 1x4uA3 CYS 33 HB3 0.22 -0.30 0.14 -0.04 2.97 2.99 1x4uA3 SER 34 H 0.08 -0.00 0.36 -0.55 8.46 8.35 1x4uA3 SER 34 HA 0.06 0.28 0.84 -0.75 4.49 4.92 1x4uA3 SER 34 HB2 0.06 0.02 0.02 -0.04 3.95 4.01 1x4uA3 SER 34 HB3 0.04 -0.00 -0.03 -0.04 3.93 3.89 1x4uA3 ASN 35 H 0.05 -0.18 0.12 -0.55 8.53 7.96 1x4uA3 ASN 35 HA 0.02 0.27 0.60 -0.75 4.76 4.90 1x4uA3 ASN 35 HB2 0.01 0.09 0.02 -0.04 2.88 2.96 1x4uA3 ASN 35 HB3 0.02 -0.27 0.20 -0.04 2.79 2.70 1x4uA3 ASN 35 HD21 0.00 -0.17 0.01 -0.04 7.03 6.83 1x4uA3 ASN 35 HD22 0.01 0.11 -0.07 -0.04 7.74 7.74 1x4uA3 CYS 36 H 0.06 -0.07 0.09 -0.55 8.50 8.04 1x4uA3 CYS 36 HA 0.05 0.20 0.39 -0.75 4.58 4.47 1x4uA3 CYS 36 HB2 0.09 0.12 0.01 -0.04 2.97 3.15 1x4uA3 CYS 36 HB3 0.08 0.01 0.09 -0.04 2.97 3.10 1x4uA3 GLY 37 H 0.11 -0.22 -0.40 -0.55 8.43 7.37 1x4uA3 GLY 37 HA2 0.08 0.28 0.04 -0.51 4.01 3.90 1x4uA3 GLY 37 HA3 0.05 0.21 0.37 -0.51 4.01 4.13 1x4uA3 ASN 38 H 0.22 -0.18 -0.04 -0.55 8.53 7.98 1x4uA3 ASN 38 HA -0.02 0.32 0.81 -0.75 4.76 5.12 1x4uA3 ASN 38 HB2 -0.02 -0.11 -0.04 -0.04 2.88 2.67 1x4uA3 ASN 38 HB3 -0.19 0.02 0.12 -0.04 2.79 2.70 1x4uA3 ASN 38 HD21 0.04 0.13 -0.26 -0.04 7.03 6.89 1x4uA3 ASN 38 HD22 0.02 0.19 -0.74 -0.04 7.74 7.18 1x4uA3 SER 39 H -0.21 0.16 0.14 -0.55 8.46 8.01 1x4uA3 SER 39 HA -0.07 0.40 0.76 -0.75 4.49 4.83 1x4uA3 SER 39 HB2 -0.05 -0.02 -0.10 -0.04 3.95 3.74 1x4uA3 SER 39 HB3 -0.08 0.09 0.01 -0.04 3.93 3.91 1x4uA3 PHE 40 H 0.11 0.86 0.34 -0.55 8.34 9.09 1x4uA3 PHE 40 HA 0.23 -0.14 0.76 -0.75 4.62 4.71 1x4uA3 PHE 40 HB2 0.10 0.14 -0.14 -0.04 3.15 3.21 1x4uA3 PHE 40 HB3 0.12 -0.19 0.06 -0.04 3.06 3.01 1x4uA3 PHE 40 HD2 0.08 -0.03 -0.12 -0.04 7.28 7.16 1x4uA3 PHE 40 HE2 0.04 -0.01 -0.14 -0.04 7.38 7.23 1x4uA3 PHE 40 HZ 0.03 0.10 -0.06 -0.04 7.32 7.35 1x4uA3 CYS 41 H 0.37 -0.06 0.21 -0.55 8.50 8.46 1x4uA3 CYS 41 HA 0.47 0.31 0.58 -0.75 4.58 5.18 1x4uA3 CYS 41 HB2 0.12 0.05 0.21 -0.04 2.97 3.30 1x4uA3 CYS 41 HB3 0.07 0.14 0.15 -0.04 2.97 3.28 1x4uA3 SER 42 H 0.12 0.23 0.13 -0.55 8.46 8.40 1x4uA3 SER 42 HA 0.04 0.23 0.53 -0.75 4.49 4.54 1x4uA3 SER 42 HB2 0.04 -0.04 0.11 -0.04 3.95 4.03 1x4uA3 SER 42 HB3 0.00 0.08 0.17 -0.04 3.93 4.14 1x4uA3 ARG 43 H 0.10 -0.23 -0.59 -0.55 8.46 7.18 1x4uA3 ARG 43 HA 0.01 0.35 0.88 -0.75 4.34 4.84 1x4uA3 ARG 43 HB2 0.06 -0.12 0.01 -0.04 1.90 1.82 1x4uA3 ARG 43 HB3 0.05 0.09 0.03 -0.04 1.80 1.93 1x4uA3 ARG 43 HG2 0.01 0.14 -0.07 -0.04 1.67 1.71 1x4uA3 ARG 43 HG3 0.03 -0.14 -0.27 -0.04 1.67 1.25 1x4uA3 ARG 43 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 1x4uA3 ARG 43 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.13 1x4uA3 CYS 44 H 0.13 -0.12 -0.04 -0.55 8.50 7.92 1x4uA3 CYS 44 HA 0.19 0.29 0.78 -0.75 4.58 5.08 1x4uA3 CYS 44 HB2 0.24 -0.12 0.19 -0.04 2.97 3.23 1x4uA3 CYS 44 HB3 0.04 -0.05 0.12 -0.04 2.97 3.03 1x4uA3 CYS 45 H 0.12 0.24 -0.10 -0.55 8.50 8.22 1x4uA3 CYS 45 HA 0.05 0.28 0.70 -0.75 4.58 4.86 1x4uA3 CYS 45 HB2 0.16 -0.17 -0.15 -0.04 2.97 2.77 1x4uA3 CYS 45 HB3 0.10 0.18 -0.02 -0.04 2.97 3.20 1x4uA3 SER 46 H 0.14 0.13 -0.86 -0.55 8.46 7.32 1x4uA3 SER 46 HA -0.01 0.22 0.71 -0.75 4.49 4.67 1x4uA3 SER 46 HB2 -0.12 0.04 0.08 -0.04 3.95 3.91 1x4uA3 SER 46 HB3 -0.07 -0.03 -0.26 -0.04 3.93 3.53 1x4uA3 PHE 47 H 0.28 0.26 -0.38 -0.55 8.34 7.94 1x4uA3 PHE 47 HA 0.06 0.21 0.94 -0.75 4.62 5.07 1x4uA3 PHE 47 HB2 -0.01 -0.02 -0.05 -0.04 3.15 3.03 1x4uA3 PHE 47 HB3 -0.00 0.08 -0.10 -0.04 3.06 2.99 1x4uA3 PHE 47 HD2 -0.01 0.03 -0.08 -0.04 7.28 7.18 1x4uA3 PHE 47 HE2 -0.01 0.02 0.01 -0.04 7.38 7.37 1x4uA3 PHE 47 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1x4uA3 LYS 48 H 0.08 0.20 0.11 -0.55 8.42 8.26 1x4uA3 LYS 48 HA -0.13 0.29 0.89 -0.75 4.32 4.62 1x4uA3 LYS 48 HB2 -0.06 0.00 0.10 -0.04 1.87 1.87 1x4uA3 LYS 48 HB3 -0.20 -0.01 -0.08 -0.04 1.79 1.47 1x4uA3 LYS 48 HG2 -1.00 0.00 -0.25 -0.04 1.46 0.17 1x4uA3 LYS 48 HG3 -0.00 0.01 -0.14 -0.04 1.46 1.29 1x4uA3 LYS 48 HD2 -0.48 -0.03 -0.15 -0.04 1.69 0.99 1x4uA3 LYS 48 HD3 -0.59 0.01 -0.12 -0.04 1.68 0.93 1x4uA3 LYS 48 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.88 1x4uA3 LYS 48 HE3 -0.11 0.00 -0.07 -0.04 2.99 2.78 1x4uA3 VAL 49 H -0.08 0.77 0.39 -0.55 8.24 8.76 1x4uA3 VAL 49 HA -0.02 0.24 0.82 -0.75 4.13 4.41 1x4uA3 VAL 49 HB -0.01 0.15 -0.03 -0.04 2.12 2.19 1x4uA3 VAL 49 HG13 0.02 -0.03 -0.32 -0.04 0.97 0.60 1x4uA3 VAL 49 HG23 -0.01 -0.01 -0.21 -0.04 0.95 0.68 1x4uA3 PRO 50 HA -0.04 0.26 0.58 -0.51 4.44 4.73 1x4uA3 PRO 50 HB2 -0.02 -0.17 -0.09 -0.04 2.28 1.96 1x4uA3 PRO 50 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 1x4uA3 PRO 50 HG2 -0.01 0.16 0.00 -0.04 2.03 2.14 1x4uA3 PRO 50 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 1x4uA3 PRO 50 HD2 -0.01 0.13 0.16 -0.04 3.68 3.92 1x4uA3 PRO 50 HD3 -0.02 0.15 0.14 -0.04 3.65 3.87 1x4uA3 LYS 51 H -0.03 0.31 0.08 -0.55 8.42 8.23 1x4uA3 LYS 51 HA -0.01 0.15 0.44 -0.75 4.32 4.14 1x4uA3 LYS 51 HB2 -0.01 0.05 -0.06 -0.04 1.87 1.81 1x4uA3 LYS 51 HB3 -0.02 0.04 -0.08 -0.04 1.79 1.69 1x4uA3 LYS 51 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.26 1x4uA3 LYS 51 HG3 -0.01 0.02 -0.14 -0.04 1.46 1.29 1x4uA3 LYS 51 HD2 -0.02 0.07 -0.15 -0.04 1.69 1.55 1x4uA3 LYS 51 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 1x4uA3 LYS 51 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 1x4uA3 LYS 51 HE3 -0.00 -0.01 -0.10 -0.04 2.99 2.84 1x4uA3 SER 52 H -0.02 0.06 -0.05 -0.55 8.46 7.91 1x4uA3 SER 52 HA -0.01 0.14 0.37 -0.75 4.49 4.24 1x4uA3 SER 52 HB2 -0.01 0.21 0.12 -0.04 3.95 4.23 1x4uA3 SER 52 HB3 -0.01 -0.10 -0.29 -0.04 3.93 3.49 1x4uA3 SER 53 H -0.01 0.01 -0.50 -0.55 8.46 7.41 1x4uA3 SER 53 HA -0.01 0.18 0.64 -0.75 4.49 4.55 1x4uA3 SER 53 HB2 -0.01 0.08 0.10 -0.04 3.95 4.09 1x4uA3 SER 53 HB3 -0.01 -0.09 -0.02 -0.04 3.93 3.76 1x4uA3 MET 54 H -0.01 0.28 -0.76 -0.55 8.47 7.44 1x4uA3 MET 54 HA -0.01 0.21 0.70 -0.75 4.52 4.66 1x4uA3 MET 54 HB2 -0.01 0.07 0.19 -0.04 2.15 2.36 1x4uA3 MET 54 HB3 -0.00 -0.17 0.11 -0.04 2.03 1.93 1x4uA3 MET 54 HG2 -0.01 0.01 -0.10 -0.04 2.63 2.49 1x4uA3 MET 54 HG3 -0.01 0.04 -0.06 -0.04 2.56 2.49 1x4uA3 MET 54 HE3 -0.00 -0.00 -0.24 -0.04 2.10 1.82 1x4uA3 GLY 55 H -0.00 -0.01 0.03 -0.55 8.43 7.90 1x4uA3 GLY 55 HA2 -0.00 0.22 0.55 -0.51 4.01 4.27 1x4uA3 GLY 55 HA3 -0.00 0.02 0.25 -0.51 4.01 3.76 1x4uA3 ALA 56 H -0.00 0.05 0.09 -0.55 8.40 7.99 1x4uA3 ALA 56 HA -0.00 0.21 0.96 -0.75 4.34 4.76 1x4uA3 ALA 56 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1x4uA3 THR 57 H -0.00 0.19 -0.01 -0.55 8.28 7.90 1x4uA3 THR 57 HA -0.00 0.21 0.55 -0.75 4.39 4.39 1x4uA3 THR 57 HB -0.00 0.01 0.03 -0.04 4.32 4.32 1x4uA3 THR 57 HG23 -0.00 0.00 0.04 -0.04 1.22 1.21 1x4uA3 ALA 58 H -0.00 0.17 0.43 -0.55 8.40 8.45 1x4uA3 ALA 58 HA -0.00 0.21 0.86 -0.75 4.34 4.66 1x4uA3 ALA 58 HB3 -0.00 -0.04 0.15 -0.04 1.41 1.47 1x4uA3 PRO 59 HA -0.00 0.12 0.36 -0.51 4.44 4.41 1x4uA3 PRO 59 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 1x4uA3 PRO 59 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 1x4uA3 PRO 59 HG2 -0.00 0.01 0.05 -0.04 2.03 2.04 1x4uA3 PRO 59 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1x4uA3 PRO 59 HD2 -0.00 0.06 0.26 -0.04 3.68 3.95 1x4uA3 PRO 59 HD3 -0.00 0.24 0.23 -0.04 3.65 4.08 1x4uA3 GLU 60 H -0.00 0.03 -0.32 -0.55 8.60 7.76 1x4uA3 GLU 60 HA -0.00 0.16 0.61 -0.75 4.29 4.30 1x4uA3 GLU 60 HB2 0.00 0.02 0.05 -0.04 2.09 2.12 1x4uA3 GLU 60 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 1x4uA3 GLU 60 HG2 0.00 -0.03 0.02 -0.04 2.34 2.28 1x4uA3 GLU 60 HG3 0.00 0.07 -0.26 -0.04 2.34 2.10 1x4uA3 ALA 61 H -0.00 0.09 -0.25 -0.55 8.40 7.70 1x4uA3 ALA 61 HA -0.00 0.18 0.92 -0.75 4.34 4.69 1x4uA3 ALA 61 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.35 1x4uA3 GLN 62 H -0.01 0.29 0.07 -0.55 8.47 8.28 1x4uA3 GLN 62 HA -0.01 0.09 0.83 -0.75 4.36 4.52 1x4uA3 GLN 62 HB2 -0.01 0.03 -0.05 -0.04 2.15 2.09 1x4uA3 GLN 62 HB3 -0.01 -0.00 -0.06 -0.04 2.02 1.91 1x4uA3 GLN 62 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.33 1x4uA3 GLN 62 HG3 -0.00 0.10 -0.58 -0.04 2.39 1.87 1x4uA3 GLN 62 HE21 -0.00 0.02 -0.08 -0.04 6.97 6.87 1x4uA3 GLN 62 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.58 1x4uA3 ARG 63 H -0.01 0.16 0.11 -0.55 8.46 8.16 1x4uA3 ARG 63 HA -0.01 0.03 0.32 -0.75 4.34 3.92 1x4uA3 ARG 63 HB2 -0.01 -0.02 -0.10 -0.04 1.90 1.73 1x4uA3 ARG 63 HB3 -0.01 0.12 0.11 -0.04 1.80 1.98 1x4uA3 ARG 63 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 1x4uA3 ARG 63 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 1x4uA3 ARG 63 HD2 -0.01 0.02 0.12 -0.04 3.22 3.30 1x4uA3 ARG 63 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.20 1x4uA3 GLU 64 H -0.02 -0.13 -0.32 -0.55 8.60 7.58 1x4uA3 GLU 64 HA -0.03 0.28 0.88 -0.75 4.29 4.67 1x4uA3 GLU 64 HB2 -0.02 0.01 -0.08 -0.04 2.09 1.97 1x4uA3 GLU 64 HB3 -0.02 -0.12 -0.08 -0.04 1.99 1.74 1x4uA3 GLU 64 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1x4uA3 GLU 64 HG3 -0.03 0.10 0.10 -0.04 2.34 2.48 1x4uA3 THR 65 H -0.06 0.23 0.18 -0.55 8.28 8.08 1x4uA3 THR 65 HA -0.08 0.18 0.86 -0.75 4.39 4.59 1x4uA3 THR 65 HB -0.19 -0.00 -0.07 -0.04 4.32 4.02 1x4uA3 THR 65 HG23 -0.07 0.02 -0.29 -0.04 1.22 0.84 1x4uA3 VAL 66 H -0.15 0.45 0.26 -0.55 8.24 8.25 1x4uA3 VAL 66 HA -0.17 0.15 0.72 -0.75 4.13 4.08 1x4uA3 VAL 66 HB 0.00 0.02 0.07 -0.04 2.12 2.16 1x4uA3 VAL 66 HG13 -0.03 0.00 -0.26 -0.04 0.97 0.65 1x4uA3 VAL 66 HG23 -0.03 -0.04 -0.17 -0.04 0.95 0.67 1x4uA3 PHE 67 H 0.08 0.19 0.16 -0.55 8.34 8.22 1x4uA3 PHE 67 HA 0.03 0.26 0.82 -0.75 4.62 4.98 1x4uA3 PHE 67 HB2 0.02 0.00 0.14 -0.04 3.15 3.27 1x4uA3 PHE 67 HB3 0.03 0.15 -0.01 -0.04 3.06 3.19 1x4uA3 PHE 67 HD2 0.01 0.00 -0.12 -0.04 7.28 7.13 1x4uA3 PHE 67 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.26 1x4uA3 PHE 67 HZ -0.00 0.01 -0.07 -0.04 7.32 7.22 1x4uA3 VAL 68 H 0.17 0.89 0.37 -0.55 8.24 9.12 1x4uA3 VAL 68 HA 0.06 -0.09 0.98 -0.75 4.13 4.32 1x4uA3 VAL 68 HB -0.03 -0.18 0.18 -0.04 2.12 2.05 1x4uA3 VAL 68 HG13 0.02 0.05 -0.24 -0.04 0.97 0.76 1x4uA3 VAL 68 HG23 0.03 0.04 -0.10 -0.04 0.95 0.88 1x4uA3 CYS 69 H -0.17 0.01 0.21 -0.55 8.50 8.01 1x4uA3 CYS 69 HA -0.28 0.37 0.75 -0.75 4.58 4.67 1x4uA3 CYS 69 HB2 -1.81 -0.02 -0.01 -0.04 2.97 1.09 1x4uA3 CYS 69 HB3 -1.71 0.05 -0.01 -0.04 2.97 1.25 1x4uA3 ALA 70 H -0.18 0.64 0.34 -0.55 8.40 8.65 1x4uA3 ALA 70 HA -0.78 0.10 0.35 -0.75 4.34 3.25 1x4uA3 ALA 70 HB3 -0.20 0.03 0.15 -0.04 1.41 1.35 1x4uA3 SER 71 H -0.21 0.02 -0.22 -0.55 8.46 7.51 1x4uA3 SER 71 HA -0.08 0.12 0.33 -0.75 4.49 4.10 1x4uA3 SER 71 HB2 -0.05 -0.15 0.02 -0.04 3.95 3.73 1x4uA3 SER 71 HB3 0.01 0.09 -0.04 -0.04 3.93 3.95 1x4uA3 CYS 72 H -0.18 0.23 -0.37 -0.55 8.50 7.63 1x4uA3 CYS 72 HA -0.05 0.17 0.67 -0.75 4.58 4.61 1x4uA3 CYS 72 HB2 -0.10 -0.07 0.25 -0.04 2.97 3.01 1x4uA3 CYS 72 HB3 -0.04 0.07 0.03 -0.04 2.97 2.99 1x4uA3 ASN 73 H -0.15 0.42 0.01 -0.55 8.53 8.26 1x4uA3 ASN 73 HA -0.07 0.02 0.25 -0.75 4.76 4.21 1x4uA3 ASN 73 HB2 -0.07 -0.05 -0.15 -0.04 2.88 2.57 1x4uA3 ASN 73 HB3 -0.48 0.00 -0.06 -0.04 2.79 2.21 1x4uA3 ASN 73 HD21 -0.37 0.03 -0.35 -0.04 7.03 6.30 1x4uA3 ASN 73 HD22 -0.01 0.03 -0.13 -0.04 7.74 7.59 1x4uA3 GLN 74 H -0.21 0.54 -0.56 -0.55 8.47 7.69 1x4uA3 GLN 74 HA -0.12 0.03 0.42 -0.75 4.36 3.94 1x4uA3 GLN 74 HB2 -0.13 0.11 0.02 -0.04 2.15 2.11 1x4uA3 GLN 74 HB3 -0.08 -0.01 -0.05 -0.04 2.02 1.84 1x4uA3 GLN 74 HG2 -0.29 -0.05 -0.02 -0.04 2.40 1.99 1x4uA3 GLN 74 HG3 -0.15 -0.07 -0.07 -0.04 2.39 2.06 1x4uA3 GLN 74 HE21 -0.11 -0.05 -0.03 -0.04 6.97 6.74 1x4uA3 GLN 74 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 1x4uA3 THR 75 H -0.08 0.27 -0.06 -0.55 8.28 7.87 1x4uA3 THR 75 HA -0.03 0.03 0.49 -0.75 4.39 4.12 1x4uA3 THR 75 HB -0.03 -0.05 0.22 -0.04 4.32 4.41 1x4uA3 THR 75 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 1x4uA3 LEU 76 H -0.05 0.54 -0.08 -0.55 8.37 8.23 1x4uA3 LEU 76 HA -0.02 0.09 0.38 -0.75 4.35 4.04 1x4uA3 LEU 76 HB2 -0.03 -0.06 0.04 -0.04 1.64 1.55 1x4uA3 LEU 76 HB3 -0.02 0.09 -0.03 -0.04 1.64 1.63 1x4uA3 LEU 76 HG -0.03 0.00 -0.17 -0.04 1.64 1.41 1x4uA3 LEU 76 HD13 -0.02 -0.05 -0.16 -0.04 0.93 0.66 1x4uA3 LEU 76 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1x4uA3 SER 77 H -0.04 0.38 -0.05 -0.55 8.46 8.21 1x4uA3 SER 77 HA -0.01 -0.06 0.33 -0.75 4.49 3.99 1x4uA3 SER 77 HB2 -0.02 -0.03 0.15 -0.04 3.95 4.00 1x4uA3 SER 77 HB3 -0.03 0.08 0.10 -0.04 3.93 4.03 1x4uA3 LYS 78 H -0.02 0.13 -0.68 -0.55 8.42 7.30 1x4uA3 LYS 78 HA -0.01 -0.16 0.36 -0.75 4.32 3.75 1x4uA3 LYS 78 HB2 -0.02 0.28 0.11 -0.04 1.87 2.20 1x4uA3 LYS 78 HB3 -0.01 -0.09 0.11 -0.04 1.79 1.76 1x4uA3 LYS 78 HG2 -0.03 0.26 0.18 -0.04 1.46 1.84 1x4uA3 LYS 78 HG3 -0.02 -0.11 0.14 -0.04 1.46 1.43 1x4uA3 LYS 78 HD2 -0.01 -0.05 0.10 -0.04 1.69 1.68 1x4uA3 LYS 78 HD3 -0.02 -0.04 0.05 -0.04 1.68 1.63 1x4uA3 LYS 78 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.89 1x4uA3 LYS 78 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.97 1x4uA3 SER 79 H -0.01 0.00 0.25 -0.55 8.46 8.16 1x4uA3 SER 79 HA -0.01 0.31 1.00 -0.75 4.49 5.04 1x4uA3 SER 79 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.92 1x4uA3 SER 79 HB3 -0.00 -0.09 0.14 -0.04 3.93 3.94 1x4uA3 GLY 80 H -0.00 0.28 0.22 -0.55 8.43 8.38 1x4uA3 GLY 80 HA2 -0.00 0.03 0.34 -0.51 4.01 3.86 1x4uA3 GLY 80 HA3 -0.00 0.14 0.59 -0.51 4.01 4.23 1x4uA3 PRO 81 HA -0.00 0.11 0.41 -0.51 4.44 4.44 1x4uA3 PRO 81 HB2 -0.00 0.03 0.15 -0.04 2.28 2.42 1x4uA3 PRO 81 HB3 -0.00 0.02 0.14 -0.04 2.02 2.14 1x4uA3 PRO 81 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.03 1x4uA3 PRO 81 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1x4uA3 PRO 81 HD2 -0.00 0.15 0.22 -0.04 3.68 4.00 1x4uA3 PRO 81 HD3 -0.00 0.11 0.19 -0.04 3.65 3.91 1x4uA3 SER 82 H -0.00 0.02 -1.12 -0.55 8.46 6.81 1x4uA3 SER 82 HA -0.00 0.04 0.39 -0.75 4.49 4.17 1x4uA3 SER 82 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.98 1x4uA3 SER 82 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.83 1x4uA3 SER 83 H -0.00 0.75 0.22 -0.55 8.46 8.88 1x4uA3 SER 83 HA -0.00 0.09 0.67 -0.75 4.49 4.49 1x4uA3 SER 83 HB2 -0.00 -0.02 -0.09 -0.04 3.95 3.80 1x4uA3 SER 83 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.81 1x4uA3 GLY 84 H -0.00 0.17 0.05 -0.55 8.43 8.09 1x4uA3 GLY 84 HA2 -0.00 0.08 0.22 -0.51 4.01 3.80 1x4uA3 GLY 84 HA3 -0.00 0.12 0.28 -0.51 4.01 3.90