============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 19 0.900 -91.153 -30.086 50.513 -99.200 -91.000 PHE 28 1.000 -76.946 -32.367 59.765 -99.200 -91.000 HIS 33 0.900 -67.565 -18.058 64.529 -99.200 -91.000 HIS 35 0.900 -62.956 -14.483 71.666 -99.200 -91.000 PHE 37 1.000 -61.649 -17.806 74.373 -99.200 -91.000 TRP 38 1.040 -56.236 -10.934 80.095 -99.200 -91.000 TRP6 38 1.020 -54.094 -10.355 79.290 -99.200 -91.000 PHE 45 1.000 -55.253 -10.668 74.289 -99.200 -91.000 TYR 77 0.840 -52.946 -23.664 76.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i20X1 SER 1 HA 0.01 -0.07 0.19 -0.75 4.49 3.87 3i20X1 SER 1 HB2 0.01 -0.03 0.06 -0.04 3.95 3.96 3i20X1 SER 1 HB3 0.01 0.02 -0.13 -0.04 3.93 3.79 3i20X1 ARG 2 H 0.00 0.13 0.03 -0.55 8.46 8.07 3i20X1 ARG 2 HA -0.00 0.05 0.54 -0.75 4.34 4.17 3i20X1 ARG 2 HB2 0.00 0.01 0.24 -0.04 1.90 2.11 3i20X1 ARG 2 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.85 3i20X1 ARG 2 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 3i20X1 ARG 2 HG3 -0.00 0.00 0.08 -0.04 1.67 1.71 3i20X1 ARG 2 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 3i20X1 ARG 2 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 3i20X1 VAL 3 H 0.01 0.61 0.05 -0.55 8.24 8.36 3i20X1 VAL 3 HA 0.01 0.34 0.81 -0.75 4.13 4.54 3i20X1 VAL 3 HB 0.01 0.01 -0.05 -0.04 2.12 2.05 3i20X1 VAL 3 HG13 0.01 -0.00 -0.45 -0.04 0.97 0.49 3i20X1 VAL 3 HG23 0.01 -0.02 -0.28 -0.04 0.95 0.61 3i20X1 CYS 4 H 0.01 0.69 0.09 -0.55 8.50 8.74 3i20X1 CYS 4 HA 0.03 0.11 0.51 -0.75 4.58 4.48 3i20X1 CYS 4 HB2 0.02 0.15 0.14 -0.04 2.97 3.24 3i20X1 CYS 4 HB3 0.02 -0.15 0.25 -0.04 2.97 3.05 3i20X1 GLN 5 H 0.04 0.45 0.39 -0.55 8.47 8.81 3i20X1 GLN 5 HA 0.03 0.17 0.18 -0.75 4.36 3.98 3i20X1 GLN 5 HB2 0.05 -0.10 0.04 -0.04 2.15 2.10 3i20X1 GLN 5 HB3 0.05 0.03 0.09 -0.04 2.02 2.14 3i20X1 GLN 5 HG2 0.04 0.15 0.18 -0.04 2.40 2.73 3i20X1 GLN 5 HG3 0.06 0.35 0.35 -0.04 2.39 3.11 3i20X1 GLN 5 HE21 0.10 -0.04 0.04 -0.04 6.97 7.03 3i20X1 GLN 5 HE22 0.07 0.06 0.03 -0.04 7.69 7.81 3i20X1 VAL 6 H 0.02 -0.15 -0.21 -0.55 8.24 7.36 3i20X1 VAL 6 HA -0.02 0.31 0.79 -0.75 4.13 4.45 3i20X1 VAL 6 HB -0.04 0.05 -0.05 -0.04 2.12 2.04 3i20X1 VAL 6 HG13 0.02 -0.04 0.01 -0.04 0.97 0.91 3i20X1 VAL 6 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.77 3i20X1 THR 7 H 0.01 -0.16 -0.01 -0.55 8.28 7.57 3i20X1 THR 7 HA -0.00 0.27 0.69 -0.75 4.39 4.59 3i20X1 THR 7 HB 0.00 0.10 0.05 -0.04 4.32 4.43 3i20X1 THR 7 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.11 3i20X1 GLY 8 H 0.01 0.49 0.06 -0.55 8.43 8.44 3i20X1 GLY 8 HA2 0.01 0.11 0.20 -0.51 4.01 3.82 3i20X1 GLY 8 HA3 0.01 0.13 0.44 -0.51 4.01 4.08 3i20X1 LYS 9 H 0.01 -0.15 -0.28 -0.55 8.42 7.44 3i20X1 LYS 9 HA 0.01 0.11 0.41 -0.75 4.32 4.10 3i20X1 LYS 9 HB2 0.01 -0.22 0.15 -0.04 1.87 1.77 3i20X1 LYS 9 HB3 0.01 0.05 -0.02 -0.04 1.79 1.80 3i20X1 LYS 9 HG2 0.00 0.10 0.01 -0.04 1.46 1.53 3i20X1 LYS 9 HG3 0.00 0.06 -0.03 -0.04 1.46 1.44 3i20X1 LYS 9 HD2 0.01 -0.13 0.01 -0.04 1.69 1.54 3i20X1 LYS 9 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 3i20X1 LYS 9 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 3i20X1 LYS 9 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 3i20X1 ARG 10 H 0.01 0.15 0.25 -0.55 8.46 8.32 3i20X1 ARG 10 HA 0.01 0.31 1.01 -0.75 4.34 4.92 3i20X1 ARG 10 HB2 0.01 0.10 0.17 -0.04 1.90 2.15 3i20X1 ARG 10 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 3i20X1 ARG 10 HG2 0.01 0.17 0.09 -0.04 1.67 1.90 3i20X1 ARG 10 HG3 0.01 -0.08 0.03 -0.04 1.67 1.58 3i20X1 ARG 10 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 3i20X1 ARG 10 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 3i20X1 PRO 11 HA 0.05 0.07 0.71 -0.51 4.44 4.76 3i20X1 PRO 11 HB2 0.03 0.01 0.08 -0.04 2.28 2.36 3i20X1 PRO 11 HB3 0.03 0.01 0.21 -0.04 2.02 2.22 3i20X1 PRO 11 HG2 0.01 -0.02 0.14 -0.04 2.03 2.12 3i20X1 PRO 11 HG3 0.01 0.03 0.18 -0.04 2.03 2.22 3i20X1 PRO 11 HD2 0.02 0.05 0.25 -0.04 3.68 3.96 3i20X1 PRO 11 HD3 0.01 0.33 0.34 -0.04 3.65 4.29 3i20X1 VAL 12 H 0.11 0.43 0.38 -0.55 8.24 8.60 3i20X1 VAL 12 HA 0.05 0.20 0.99 -0.75 4.13 4.62 3i20X1 VAL 12 HB 0.02 0.00 0.15 -0.04 2.12 2.26 3i20X1 VAL 12 HG13 -0.00 0.03 -0.05 -0.04 0.97 0.90 3i20X1 VAL 12 HG23 0.08 -0.03 -0.03 -0.04 0.95 0.93 3i20X1 THR 13 H 0.07 0.17 0.23 -0.55 8.28 8.20 3i20X1 THR 13 HA 0.12 0.34 1.12 -0.75 4.39 5.22 3i20X1 THR 13 HB 0.06 -0.02 -0.02 -0.04 4.32 4.30 3i20X1 THR 13 HG23 0.04 0.05 0.02 -0.04 1.22 1.29 3i20X1 GLY 14 H 0.13 0.37 0.12 -0.55 8.43 8.50 3i20X1 GLY 14 HA2 0.13 0.10 0.50 -0.51 4.01 4.23 3i20X1 GLY 14 HA3 0.40 0.08 0.27 -0.51 4.01 4.25 3i20X1 ASN 15 H 0.14 0.18 0.12 -0.55 8.53 8.43 3i20X1 ASN 15 HA 0.03 0.28 0.51 -0.75 4.76 4.82 3i20X1 ASN 15 HB2 0.05 0.08 -0.01 -0.04 2.88 2.97 3i20X1 ASN 15 HB3 0.03 -0.22 0.10 -0.04 2.79 2.66 3i20X1 ASN 15 HD21 0.03 0.05 -0.06 -0.04 7.03 7.01 3i20X1 ASN 15 HD22 0.04 0.04 -0.03 -0.04 7.74 7.75 3i20X1 ASN 16 H 0.02 -0.33 0.27 -0.55 8.53 7.95 3i20X1 ASN 16 HA 0.00 0.25 0.90 -0.75 4.76 5.17 3i20X1 ASN 16 HB2 -0.00 -0.07 0.14 -0.04 2.88 2.90 3i20X1 ASN 16 HB3 0.00 -0.00 -0.14 -0.04 2.79 2.60 3i20X1 ASN 16 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.90 3i20X1 ASN 16 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.61 3i20X1 ARG 17 H 0.02 -0.15 0.03 -0.55 8.46 7.81 3i20X1 ARG 17 HA 0.03 -0.08 -0.13 -0.75 4.34 3.41 3i20X1 ARG 17 HB2 0.03 0.14 0.08 -0.04 1.90 2.11 3i20X1 ARG 17 HB3 0.02 0.02 -0.08 -0.04 1.80 1.72 3i20X1 ARG 17 HG2 0.04 -0.04 -0.76 -0.04 1.67 0.87 3i20X1 ARG 17 HG3 0.04 0.06 -0.19 -0.04 1.67 1.52 3i20X1 ARG 17 HD2 0.03 -0.23 -0.11 -0.04 3.22 2.87 3i20X1 ARG 17 HD3 0.03 0.01 -0.13 -0.04 3.22 3.09 3i20X1 SER 18 H 0.03 0.10 -0.00 -0.55 8.46 8.05 3i20X1 SER 18 HA 0.09 0.21 0.44 -0.75 4.49 4.47 3i20X1 SER 18 HB2 0.05 -0.13 0.23 -0.04 3.95 4.07 3i20X1 SER 18 HB3 0.03 0.14 0.12 -0.04 3.93 4.17 3i20X1 HIS 19 H 0.22 0.14 0.16 -0.55 8.41 8.38 3i20X1 HIS 19 HA 0.00 0.21 0.67 -0.75 4.63 4.76 3i20X1 HIS 19 HB2 0.00 -0.09 0.18 -0.04 3.26 3.31 3i20X1 HIS 19 HB3 0.00 0.06 0.02 -0.04 3.20 3.24 3i20X1 HIS 19 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 3i20X1 HIS 19 HE1 0.00 0.03 0.00 -0.04 7.75 7.75 3i20X1 ALA 20 H 0.09 0.06 0.03 -0.55 8.40 8.04 3i20X1 ALA 20 HA 0.05 0.11 0.29 -0.75 4.34 4.04 3i20X1 ALA 20 HB3 0.03 -0.00 0.06 -0.04 1.41 1.45 3i20X1 LEU 21 H 0.06 0.01 -1.70 -0.55 8.37 6.19 3i20X1 LEU 21 HA 0.03 0.16 0.05 -0.75 4.35 3.84 3i20X1 LEU 21 HB2 0.02 0.22 -0.15 -0.04 1.64 1.69 3i20X1 LEU 21 HB3 0.01 -0.09 0.26 -0.04 1.64 1.79 3i20X1 LEU 21 HG 0.01 0.13 -0.03 -0.04 1.64 1.70 3i20X1 LEU 21 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.87 3i20X1 LEU 21 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 3i20X1 ASN 22 H 0.03 -0.08 -0.23 -0.55 8.53 7.69 3i20X1 ASN 22 HA 0.02 0.20 0.56 -0.75 4.76 4.77 3i20X1 ASN 22 HB2 0.02 -0.11 0.08 -0.04 2.88 2.82 3i20X1 ASN 22 HB3 0.01 0.12 -0.05 -0.04 2.79 2.84 3i20X1 ASN 22 HD21 0.01 0.06 -0.13 -0.04 7.03 6.93 3i20X1 ASN 22 HD22 0.01 0.07 -0.22 -0.04 7.74 7.56 3i20X1 ALA 23 H 0.01 0.27 0.22 -0.55 8.40 8.35 3i20X1 ALA 23 HA 0.02 -0.21 0.54 -0.75 4.34 3.93 3i20X1 ALA 23 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 3i20X1 THR 24 H 0.01 -0.26 0.31 -0.55 8.28 7.79 3i20X1 THR 24 HA 0.00 0.18 0.69 -0.75 4.39 4.50 3i20X1 THR 24 HB -0.01 0.16 -0.01 -0.04 4.32 4.42 3i20X1 THR 24 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 3i20X1 LYS 25 H 0.00 0.11 0.07 -0.55 8.42 8.05 3i20X1 LYS 25 HA 0.02 0.10 0.43 -0.75 4.32 4.12 3i20X1 LYS 25 HB2 0.00 -0.05 0.15 -0.04 1.87 1.92 3i20X1 LYS 25 HB3 0.01 0.09 -0.03 -0.04 1.79 1.81 3i20X1 LYS 25 HG2 0.01 -0.05 0.05 -0.04 1.46 1.42 3i20X1 LYS 25 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 3i20X1 LYS 25 HD2 0.03 0.05 0.04 -0.04 1.69 1.77 3i20X1 LYS 25 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 3i20X1 LYS 25 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 3i20X1 LYS 25 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 3i20X1 ARG 26 H 0.01 0.70 0.47 -0.55 8.46 9.09 3i20X1 ARG 26 HA -0.05 0.13 0.69 -0.75 4.34 4.37 3i20X1 ARG 26 HB2 -0.16 -0.10 0.17 -0.04 1.90 1.77 3i20X1 ARG 26 HB3 -0.08 0.09 -0.20 -0.04 1.80 1.57 3i20X1 ARG 26 HG2 -0.14 0.05 -0.45 -0.04 1.67 1.10 3i20X1 ARG 26 HG3 -0.07 -0.04 -0.47 -0.04 1.67 1.05 3i20X1 ARG 26 HD2 -0.78 -0.16 -0.47 -0.04 3.22 1.77 3i20X1 ARG 26 HD3 -0.46 0.06 -0.04 -0.04 3.22 2.73 3i20X1 ARG 27 H -0.17 0.27 0.18 -0.55 8.46 8.19 3i20X1 ARG 27 HA 0.05 0.25 0.82 -0.75 4.34 4.70 3i20X1 ARG 27 HB2 -0.04 -0.11 -0.03 -0.04 1.90 1.69 3i20X1 ARG 27 HB3 -0.00 0.02 -0.15 -0.04 1.80 1.63 3i20X1 ARG 27 HG2 0.04 0.13 -0.00 -0.04 1.67 1.80 3i20X1 ARG 27 HG3 0.02 0.12 0.00 -0.04 1.67 1.77 3i20X1 ARG 27 HD2 -0.00 -0.04 -0.10 -0.04 3.22 3.03 3i20X1 ARG 27 HD3 -0.00 -0.05 -0.07 -0.04 3.22 3.06 3i20X1 PHE 28 H 0.36 0.44 0.19 -0.55 8.34 8.78 3i20X1 PHE 28 HA 0.00 0.13 0.76 -0.75 4.62 4.75 3i20X1 PHE 28 HB2 0.00 -0.06 0.07 -0.04 3.15 3.12 3i20X1 PHE 28 HB3 0.00 0.02 0.05 -0.04 3.06 3.09 3i20X1 PHE 28 HD2 0.00 0.01 -0.16 -0.04 7.28 7.09 3i20X1 PHE 28 HE2 0.00 -0.05 -0.15 -0.04 7.38 7.14 3i20X1 PHE 28 HZ 0.00 0.05 -0.07 -0.04 7.32 7.27 3i20X1 LEU 29 H 0.08 0.26 0.12 -0.55 8.37 8.28 3i20X1 LEU 29 HA 0.06 0.13 0.66 -0.75 4.35 4.45 3i20X1 LEU 29 HB2 0.02 0.04 0.12 -0.04 1.64 1.78 3i20X1 LEU 29 HB3 0.02 0.03 -0.14 -0.04 1.64 1.52 3i20X1 LEU 29 HG -0.00 0.10 -0.09 -0.04 1.64 1.60 3i20X1 LEU 29 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3i20X1 LEU 29 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 3i20X1 PRO 30 HA 0.03 0.04 0.15 -0.51 4.44 4.15 3i20X1 PRO 30 HB2 0.00 -0.06 -0.22 -0.04 2.28 1.96 3i20X1 PRO 30 HB3 0.01 -0.03 -0.03 -0.04 2.02 1.93 3i20X1 PRO 30 HG2 0.01 0.18 -0.20 -0.04 2.03 1.98 3i20X1 PRO 30 HG3 0.02 0.12 -0.36 -0.04 2.03 1.77 3i20X1 PRO 30 HD2 0.01 0.10 0.01 -0.04 3.68 3.76 3i20X1 PRO 30 HD3 0.03 0.13 -0.01 -0.04 3.65 3.76 3i20X1 ASN 31 H 0.01 0.12 0.09 -0.55 8.53 8.21 3i20X1 ASN 31 HA -0.07 0.22 0.78 -0.75 4.76 4.94 3i20X1 ASN 31 HB2 0.04 0.05 0.12 -0.04 2.88 3.05 3i20X1 ASN 31 HB3 0.06 -0.13 0.29 -0.04 2.79 2.97 3i20X1 ASN 31 HD21 0.15 0.03 0.02 -0.04 7.03 7.18 3i20X1 ASN 31 HD22 0.08 -0.02 0.04 -0.04 7.74 7.80 3i20X1 LEU 32 H -0.17 0.33 0.02 -0.55 8.37 8.00 3i20X1 LEU 32 HA -0.03 0.05 0.61 -0.75 4.35 4.22 3i20X1 LEU 32 HB2 -0.09 0.09 -0.10 -0.04 1.64 1.50 3i20X1 LEU 32 HB3 -0.03 -0.11 -0.19 -0.04 1.64 1.28 3i20X1 LEU 32 HG -0.01 -0.12 -0.35 -0.04 1.64 1.12 3i20X1 LEU 32 HD13 -0.03 0.05 -0.27 -0.04 0.93 0.64 3i20X1 LEU 32 HD23 -0.00 0.02 -0.30 -0.04 0.89 0.57 3i20X1 HIS 33 H 0.06 0.18 0.26 -0.55 8.41 8.36 3i20X1 HIS 33 HA 0.02 0.22 0.82 -0.75 4.63 4.94 3i20X1 HIS 33 HB2 0.02 -0.08 -0.10 -0.04 3.26 3.07 3i20X1 HIS 33 HB3 0.02 0.05 0.03 -0.04 3.20 3.25 3i20X1 HIS 33 HD2 0.01 -0.14 -0.21 -0.04 6.97 6.59 3i20X1 HIS 33 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 3i20X1 SER 34 H 0.07 -0.18 0.21 -0.55 8.46 8.02 3i20X1 SER 34 HA 0.07 0.18 0.86 -0.75 4.49 4.85 3i20X1 SER 34 HB2 0.02 0.10 -0.03 -0.04 3.95 4.00 3i20X1 SER 34 HB3 0.03 -0.08 0.06 -0.04 3.93 3.90 3i20X1 HIS 35 H 0.04 0.27 0.18 -0.55 8.41 8.35 3i20X1 HIS 35 HA -0.19 0.24 0.85 -0.75 4.63 4.77 3i20X1 HIS 35 HB2 -0.20 -0.04 -0.15 -0.04 3.26 2.83 3i20X1 HIS 35 HB3 -0.83 -0.10 -0.06 -0.04 3.20 2.17 3i20X1 HIS 35 HD2 -0.16 0.06 -0.00 -0.04 6.97 6.82 3i20X1 HIS 35 HE1 -0.11 -0.01 -0.04 -0.04 7.75 7.55 3i20X1 ARG 36 H -0.87 0.19 0.09 -0.55 8.46 7.31 3i20X1 ARG 36 HA -0.20 0.08 0.66 -0.75 4.34 4.13 3i20X1 ARG 36 HB2 -0.38 0.03 0.06 -0.04 1.90 1.56 3i20X1 ARG 36 HB3 -0.62 -0.02 0.11 -0.04 1.80 1.23 3i20X1 ARG 36 HG2 -0.30 -0.01 -0.18 -0.04 1.67 1.14 3i20X1 ARG 36 HG3 -0.13 0.03 -0.08 -0.04 1.67 1.44 3i20X1 ARG 36 HD2 -0.29 -0.01 -0.04 -0.04 3.22 2.84 3i20X1 ARG 36 HD3 -0.19 0.03 -0.03 -0.04 3.22 2.98 3i20X1 PHE 37 H 0.14 0.60 0.20 -0.55 8.34 8.73 3i20X1 PHE 37 HA 0.24 0.11 0.79 -0.75 4.62 5.00 3i20X1 PHE 37 HB2 0.14 0.13 0.15 -0.04 3.15 3.52 3i20X1 PHE 37 HB3 0.16 0.04 -0.01 -0.04 3.06 3.21 3i20X1 PHE 37 HD2 0.16 0.02 0.01 -0.04 7.28 7.43 3i20X1 PHE 37 HE2 0.03 -0.04 -0.08 -0.04 7.38 7.24 3i20X1 PHE 37 HZ 0.01 -0.10 -0.11 -0.04 7.32 7.07 3i20X1 TRP 38 H 0.61 0.14 0.18 -0.55 7.97 8.36 3i20X1 TRP 38 HA 0.30 0.23 0.93 -0.75 4.62 5.33 3i20X1 TRP 38 HB2 0.48 0.05 0.06 -0.04 3.23 3.78 3i20X1 TRP 38 HB3 0.21 0.02 0.10 -0.04 3.23 3.52 3i20X1 TRP 38 HD1 0.06 0.06 -0.20 -0.04 7.22 7.09 3i20X1 TRP 38 HE1 -0.01 0.07 -0.02 -0.04 10.20 10.20 3i20X1 TRP 38 HE3 -1.29 0.08 -0.15 -0.04 7.59 6.19 3i20X1 TRP 38 HZ2 -0.07 0.09 0.07 -0.04 7.44 7.48 3i20X1 TRP 38 HZ3 -0.64 0.05 -0.18 -0.04 7.13 6.32 3i20X1 TRP 38 HH2 -0.17 0.12 -0.06 -0.04 7.19 7.04 3i20X1 VAL 39 H -1.17 0.16 0.30 -0.55 8.24 6.98 3i20X1 VAL 39 HA -0.19 0.24 0.89 -0.75 4.13 4.33 3i20X1 VAL 39 HB -0.24 -0.04 -0.05 -0.04 2.12 1.75 3i20X1 VAL 39 HG13 -0.05 0.05 -0.16 -0.04 0.97 0.77 3i20X1 VAL 39 HG23 -0.56 0.16 0.08 -0.04 0.95 0.58 3i20X1 GLU 40 H -1.87 0.04 0.21 -0.55 8.60 6.44 3i20X1 GLU 40 HA -0.34 0.05 0.48 -0.75 4.29 3.74 3i20X1 GLU 40 HB2 0.40 -0.02 -0.06 -0.04 2.09 2.37 3i20X1 GLU 40 HB3 -0.02 0.28 0.22 -0.04 1.99 2.42 3i20X1 GLU 40 HG2 0.05 0.05 -0.12 -0.04 2.34 2.29 3i20X1 GLU 40 HG3 0.17 -0.02 0.08 -0.04 2.34 2.53 3i20X1 SER 41 H -0.20 0.90 -0.56 -0.55 8.46 8.05 3i20X1 SER 41 HA -0.07 0.13 0.49 -0.75 4.49 4.28 3i20X1 SER 41 HB2 -0.06 0.02 0.12 -0.04 3.95 3.99 3i20X1 SER 41 HB3 -0.10 -0.04 0.03 -0.04 3.93 3.78 3i20X1 GLU 42 H -0.31 -0.27 -0.61 -0.55 8.60 6.86 3i20X1 GLU 42 HA -0.11 0.29 0.62 -0.75 4.29 4.35 3i20X1 GLU 42 HB2 -0.14 -0.14 -0.15 -0.04 2.09 1.61 3i20X1 GLU 42 HB3 -0.11 0.04 -0.06 -0.04 1.99 1.82 3i20X1 GLU 42 HG2 -0.04 0.04 -0.00 -0.04 2.34 2.29 3i20X1 GLU 42 HG3 -0.05 0.20 -0.20 -0.04 2.34 2.25 3i20X1 LYS 43 H -0.38 -0.02 -0.24 -0.55 8.42 7.22 3i20X1 LYS 43 HA -0.65 -0.11 0.41 -0.75 4.32 3.22 3i20X1 LYS 43 HB2 -0.07 0.09 -0.23 -0.04 1.87 1.62 3i20X1 LYS 43 HB3 0.00 0.02 0.21 -0.04 1.79 1.98 3i20X1 LYS 43 HG2 0.07 0.02 0.03 -0.04 1.46 1.54 3i20X1 LYS 43 HG3 0.21 -0.06 0.09 -0.04 1.46 1.66 3i20X1 LYS 43 HD2 -0.08 0.16 0.11 -0.04 1.69 1.85 3i20X1 LYS 43 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 3i20X1 LYS 43 HE2 0.04 0.05 0.04 -0.04 2.99 3.08 3i20X1 LYS 43 HE3 0.08 -0.02 0.03 -0.04 2.99 3.03 3i20X1 ARG 44 H -1.26 -0.06 0.09 -0.55 8.46 6.67 3i20X1 ARG 44 HA -0.12 0.11 0.39 -0.75 4.34 3.96 3i20X1 ARG 44 HB2 -0.10 0.35 0.03 -0.04 1.90 2.14 3i20X1 ARG 44 HB3 -0.16 -0.10 -0.38 -0.04 1.80 1.13 3i20X1 ARG 44 HG2 0.04 -0.09 -0.48 -0.04 1.67 1.09 3i20X1 ARG 44 HG3 0.03 -0.02 0.01 -0.04 1.67 1.65 3i20X1 ARG 44 HD2 0.01 0.01 -0.10 -0.04 3.22 3.09 3i20X1 ARG 44 HD3 -0.03 0.08 -0.06 -0.04 3.22 3.18 3i20X1 PHE 45 H 0.14 0.24 0.05 -0.55 8.34 8.22 3i20X1 PHE 45 HA 0.18 0.38 0.95 -0.75 4.62 5.38 3i20X1 PHE 45 HB2 0.13 -0.00 0.15 -0.04 3.15 3.38 3i20X1 PHE 45 HB3 0.10 -0.01 -0.04 -0.04 3.06 3.07 3i20X1 PHE 45 HD2 0.24 0.14 -0.27 -0.04 7.28 7.35 3i20X1 PHE 45 HE2 0.19 -0.02 -0.09 -0.04 7.38 7.43 3i20X1 PHE 45 HZ -0.08 0.01 -0.06 -0.04 7.32 7.15 3i20X1 VAL 46 H 0.21 0.24 -0.00 -0.55 8.24 8.14 3i20X1 VAL 46 HA 0.18 0.11 0.73 -0.75 4.13 4.39 3i20X1 VAL 46 HB 0.30 -0.04 -0.06 -0.04 2.12 2.28 3i20X1 VAL 46 HG13 0.29 0.02 -0.06 -0.04 0.97 1.18 3i20X1 VAL 46 HG23 0.17 -0.01 0.02 -0.04 0.95 1.09 3i20X1 THR 47 H 0.15 0.19 0.06 -0.55 8.28 8.13 3i20X1 THR 47 HA 0.06 0.15 0.86 -0.75 4.39 4.71 3i20X1 THR 47 HB 0.00 -0.02 -0.07 -0.04 4.32 4.19 3i20X1 THR 47 HG23 0.07 0.01 0.12 -0.04 1.22 1.38 3i20X1 LEU 48 H 0.31 0.16 0.11 -0.55 8.37 8.40 3i20X1 LEU 48 HA 0.14 0.08 0.42 -0.75 4.35 4.24 3i20X1 LEU 48 HB2 0.40 -0.04 -0.01 -0.04 1.64 1.94 3i20X1 LEU 48 HB3 0.16 -0.04 -0.06 -0.04 1.64 1.67 3i20X1 LEU 48 HG 0.23 -0.00 -0.12 -0.04 1.64 1.70 3i20X1 LEU 48 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 3i20X1 LEU 48 HD23 0.11 0.02 -0.08 -0.04 0.89 0.89 3i20X1 ARG 49 H 0.09 0.21 0.19 -0.55 8.46 8.40 3i20X1 ARG 49 HA 0.07 0.03 1.03 -0.75 4.34 4.72 3i20X1 ARG 49 HB2 0.05 0.12 0.17 -0.04 1.90 2.19 3i20X1 ARG 49 HB3 0.05 0.04 0.29 -0.04 1.80 2.14 3i20X1 ARG 49 HG2 0.03 -0.12 -0.13 -0.04 1.67 1.40 3i20X1 ARG 49 HG3 0.03 0.01 0.04 -0.04 1.67 1.71 3i20X1 ARG 49 HD2 0.02 0.05 0.02 -0.04 3.22 3.27 3i20X1 ARG 49 HD3 0.02 0.10 0.03 -0.04 3.22 3.33 3i20X1 VAL 50 H 0.12 0.17 0.16 -0.55 8.24 8.15 3i20X1 VAL 50 HA 0.09 0.10 1.03 -0.75 4.13 4.59 3i20X1 VAL 50 HB 0.22 0.05 -0.08 -0.04 2.12 2.27 3i20X1 VAL 50 HG13 0.11 0.00 -0.24 -0.04 0.97 0.81 3i20X1 VAL 50 HG23 0.23 0.01 -0.28 -0.04 0.95 0.87 3i20X1 SER 51 H 0.06 0.06 0.21 -0.55 8.46 8.24 3i20X1 SER 51 HA 0.05 0.49 1.09 -0.75 4.49 5.37 3i20X1 SER 51 HB2 0.02 0.06 -0.02 -0.04 3.95 3.98 3i20X1 SER 51 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 3i20X1 ALA 52 H 0.13 0.48 0.25 -0.55 8.40 8.72 3i20X1 ALA 52 HA 0.06 -0.11 0.43 -0.75 4.34 3.97 3i20X1 ALA 52 HB3 0.07 0.05 0.11 -0.04 1.41 1.60 3i20X1 LYS 53 H 0.03 0.01 0.13 -0.55 8.42 8.03 3i20X1 LYS 53 HA 0.01 0.08 0.40 -0.75 4.32 4.05 3i20X1 LYS 53 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 3i20X1 LYS 53 HB3 0.02 0.09 0.37 -0.04 1.79 2.22 3i20X1 LYS 53 HG2 0.01 -0.01 0.05 -0.04 1.46 1.46 3i20X1 LYS 53 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 3i20X1 LYS 53 HD2 0.01 -0.00 -0.10 -0.04 1.69 1.55 3i20X1 LYS 53 HD3 0.01 -0.06 -0.58 -0.04 1.68 1.01 3i20X1 LYS 53 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 3i20X1 LYS 53 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 3i20X1 GLY 54 H 0.03 0.63 -0.36 -0.55 8.43 8.18 3i20X1 GLY 54 HA2 0.01 0.10 0.54 -0.51 4.01 4.15 3i20X1 GLY 54 HA3 0.03 -0.06 0.35 -0.51 4.01 3.82 3i20X1 MET 55 H 0.06 0.29 -0.17 -0.55 8.47 8.10 3i20X1 MET 55 HA 0.08 0.07 0.29 -0.75 4.52 4.21 3i20X1 MET 55 HB2 0.04 -0.13 0.06 -0.04 2.15 2.08 3i20X1 MET 55 HB3 0.04 0.11 -0.09 -0.04 2.03 2.04 3i20X1 MET 55 HG2 0.32 -0.01 -0.09 -0.04 2.63 2.81 3i20X1 MET 55 HG3 0.11 -0.02 -0.21 -0.04 2.56 2.40 3i20X1 MET 55 HE3 -0.09 0.01 -0.08 -0.04 2.10 1.90 3i20X1 ARG 56 H 0.02 -0.17 -0.22 -0.55 8.46 7.54 3i20X1 ARG 56 HA 0.00 0.07 0.27 -0.75 4.34 3.93 3i20X1 ARG 56 HB2 0.01 0.11 0.12 -0.04 1.90 2.09 3i20X1 ARG 56 HB3 0.00 0.09 0.05 -0.04 1.80 1.90 3i20X1 ARG 56 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 3i20X1 ARG 56 HG3 0.01 -0.27 0.12 -0.04 1.67 1.49 3i20X1 ARG 56 HD2 0.00 0.06 0.02 -0.04 3.22 3.26 3i20X1 ARG 56 HD3 0.01 0.01 0.01 -0.04 3.22 3.22 3i20X1 VAL 57 H -0.01 0.34 -0.77 -0.55 8.24 7.26 3i20X1 VAL 57 HA -0.02 0.04 0.44 -0.75 4.13 3.84 3i20X1 VAL 57 HB -0.02 0.15 0.24 -0.04 2.12 2.45 3i20X1 VAL 57 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 3i20X1 VAL 57 HG23 -0.01 0.05 0.02 -0.04 0.95 0.97 3i20X1 ILE 58 H -0.07 0.46 0.09 -0.55 8.25 8.18 3i20X1 ILE 58 HA -0.12 -0.02 0.37 -0.75 4.18 3.66 3i20X1 ILE 58 HB -0.18 0.08 0.15 -0.04 1.89 1.90 3i20X1 ILE 58 HG12 -0.70 -0.01 -0.04 -0.04 1.49 0.70 3i20X1 ILE 58 HG13 -0.28 -0.04 -0.05 -0.04 1.21 0.80 3i20X1 ILE 58 HG23 -0.28 -0.02 -0.23 -0.04 0.93 0.35 3i20X1 ILE 58 HD13 -0.14 -0.02 -0.09 -0.04 0.88 0.59 3i20X1 ASP 59 H -0.03 0.63 -0.29 -0.55 8.40 8.16 3i20X1 ASP 59 HA -0.00 -0.03 0.27 -0.75 4.63 4.12 3i20X1 ASP 59 HB2 -0.00 0.14 0.07 -0.04 2.71 2.88 3i20X1 ASP 59 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 3i20X1 LYS 60 H -0.02 0.26 -0.53 -0.55 8.42 7.57 3i20X1 LYS 60 HA -0.01 0.16 0.96 -0.75 4.32 4.68 3i20X1 LYS 60 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.86 3i20X1 LYS 60 HB3 -0.02 -0.03 0.21 -0.04 1.79 1.92 3i20X1 LYS 60 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.28 3i20X1 LYS 60 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 3i20X1 LYS 60 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 3i20X1 LYS 60 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 3i20X1 LYS 60 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 3i20X1 LYS 60 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3i20X1 LYS 61 H -0.03 0.50 0.23 -0.55 8.42 8.57 3i20X1 LYS 61 HA -0.03 0.04 0.41 -0.75 4.32 3.98 3i20X1 LYS 61 HB2 -0.05 0.04 0.06 -0.04 1.87 1.89 3i20X1 LYS 61 HB3 -0.05 -0.04 -0.02 -0.04 1.79 1.64 3i20X1 LYS 61 HG2 -0.03 0.01 0.05 -0.04 1.46 1.45 3i20X1 LYS 61 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.44 3i20X1 LYS 61 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.55 3i20X1 LYS 61 HD3 -0.04 -0.01 -0.06 -0.04 1.68 1.52 3i20X1 LYS 61 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 3i20X1 LYS 61 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 3i20X1 GLY 62 H -0.05 0.50 -0.19 -0.55 8.43 8.14 3i20X1 GLY 62 HA2 -0.05 0.06 0.39 -0.51 4.01 3.90 3i20X1 GLY 62 HA3 -0.04 0.15 0.65 -0.51 4.01 4.27 3i20X1 ILE 63 H -0.08 0.24 0.17 -0.55 8.25 8.03 3i20X1 ILE 63 HA -0.20 0.01 0.19 -0.75 4.18 3.43 3i20X1 ILE 63 HB -0.09 0.06 0.03 -0.04 1.89 1.85 3i20X1 ILE 63 HG12 -0.19 -0.03 0.05 -0.04 1.49 1.28 3i20X1 ILE 63 HG13 -0.07 -0.06 0.22 -0.04 1.21 1.26 3i20X1 ILE 63 HG23 -0.23 0.01 -0.05 -0.04 0.93 0.62 3i20X1 ILE 63 HD13 0.07 0.02 0.09 -0.04 0.88 1.02 3i20X1 ASP 64 H -0.07 0.13 -0.11 -0.55 8.40 7.80 3i20X1 ASP 64 HA -0.09 0.08 0.39 -0.75 4.63 4.26 3i20X1 ASP 64 HB2 -0.05 -0.01 0.07 -0.04 2.71 2.69 3i20X1 ASP 64 HB3 -0.05 0.08 -0.03 -0.04 2.70 2.67 3i20X1 THR 65 H -0.07 0.32 -0.37 -0.55 8.28 7.61 3i20X1 THR 65 HA -0.05 0.10 0.51 -0.75 4.39 4.19 3i20X1 THR 65 HB -0.06 0.03 -0.04 -0.04 4.32 4.22 3i20X1 THR 65 HG23 -0.04 -0.02 0.03 -0.04 1.22 1.15 3i20X1 VAL 66 H -0.11 0.38 -0.06 -0.55 8.24 7.90 3i20X1 VAL 66 HA -0.09 0.05 0.38 -0.75 4.13 3.71 3i20X1 VAL 66 HB -0.18 -0.01 0.02 -0.04 2.12 1.91 3i20X1 VAL 66 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.69 3i20X1 VAL 66 HG23 -0.10 0.02 -0.14 -0.04 0.95 0.69 3i20X1 LEU 67 H -0.19 0.74 -0.20 -0.55 8.37 8.18 3i20X1 LEU 67 HA -0.43 0.01 0.43 -0.75 4.35 3.61 3i20X1 LEU 67 HB2 -0.24 0.05 0.05 -0.04 1.64 1.46 3i20X1 LEU 67 HB3 -0.65 0.01 0.06 -0.04 1.64 1.01 3i20X1 LEU 67 HG -0.27 0.03 -0.03 -0.04 1.64 1.33 3i20X1 LEU 67 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.62 3i20X1 LEU 67 HD23 -0.70 -0.02 -0.11 -0.04 0.89 0.02 3i20X1 ALA 68 H -0.11 0.10 -0.66 -0.55 8.40 7.18 3i20X1 ALA 68 HA -0.03 0.00 0.65 -0.75 4.34 4.20 3i20X1 ALA 68 HB3 -0.04 0.04 0.18 -0.04 1.41 1.55 3i20X1 GLU 69 H -0.06 0.32 -0.01 -0.55 8.60 8.31 3i20X1 GLU 69 HA -0.02 0.01 0.51 -0.75 4.29 4.04 3i20X1 GLU 69 HB2 -0.05 0.14 0.07 -0.04 2.09 2.21 3i20X1 GLU 69 HB3 -0.02 -0.07 0.14 -0.04 1.99 2.00 3i20X1 GLU 69 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.28 3i20X1 GLU 69 HG3 -0.05 0.15 0.15 -0.04 2.34 2.55 3i20X1 LEU 70 H -0.01 0.14 0.04 -0.55 8.37 8.00 3i20X1 LEU 70 HA 0.02 -0.05 0.36 -0.75 4.35 3.93 3i20X1 LEU 70 HB2 -0.05 0.31 0.31 -0.04 1.64 2.17 3i20X1 LEU 70 HB3 0.07 -0.06 -0.12 -0.04 1.64 1.49 3i20X1 LEU 70 HG -0.11 0.27 -0.31 -0.04 1.64 1.45 3i20X1 LEU 70 HD13 -0.06 -0.06 -0.16 -0.04 0.93 0.62 3i20X1 LEU 70 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.78 3i20X1 ARG 71 H 0.03 0.90 -0.00 -0.55 8.46 8.83 3i20X1 ARG 71 HA 0.12 0.14 0.42 -0.75 4.34 4.27 3i20X1 ARG 71 HB2 0.18 0.14 0.21 -0.04 1.90 2.40 3i20X1 ARG 71 HB3 0.04 0.19 0.18 -0.04 1.80 2.17 3i20X1 ARG 71 HG2 0.05 -0.06 -0.02 -0.04 1.67 1.60 3i20X1 ARG 71 HG3 0.06 -0.05 -0.01 -0.04 1.67 1.63 3i20X1 ARG 71 HD2 0.07 -0.09 0.02 -0.04 3.22 3.18 3i20X1 ARG 71 HD3 0.13 0.04 0.06 -0.04 3.22 3.40 3i20X1 ALA 72 H 0.01 0.47 -0.25 -0.55 8.40 8.09 3i20X1 ALA 72 HA 0.01 0.12 0.45 -0.75 4.34 4.17 3i20X1 ALA 72 HB3 0.00 -0.02 0.06 -0.04 1.41 1.41 3i20X1 ARG 73 H 0.02 0.05 -0.81 -0.55 8.46 7.16 3i20X1 ARG 73 HA 0.01 0.18 0.76 -0.75 4.34 4.53 3i20X1 ARG 73 HB2 0.00 0.04 0.07 -0.04 1.90 1.97 3i20X1 ARG 73 HB3 0.01 -0.31 0.11 -0.04 1.80 1.56 3i20X1 ARG 73 HG2 0.02 -0.13 -0.06 -0.04 1.67 1.46 3i20X1 ARG 73 HG3 0.01 0.06 -0.10 -0.04 1.67 1.60 3i20X1 ARG 73 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 3i20X1 ARG 73 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 3i20X1 GLY 74 H 0.03 0.63 -0.08 -0.55 8.43 8.46 3i20X1 GLY 74 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 3i20X1 GLY 74 HA3 0.02 0.09 0.82 -0.51 4.01 4.43 3i20X1 GLU 75 H 0.04 0.01 -0.03 -0.55 8.60 8.07 3i20X1 GLU 75 HA 0.04 0.00 0.20 -0.75 4.29 3.78 3i20X1 GLU 75 HB2 0.07 -0.06 -0.00 -0.04 2.09 2.05 3i20X1 GLU 75 HB3 0.07 -0.12 0.02 -0.04 1.99 1.92 3i20X1 GLU 75 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 3i20X1 GLU 75 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 3i20X1 LYS 76 H 0.06 -0.00 0.10 -0.55 8.42 8.02 3i20X1 LYS 76 HA 0.01 0.20 0.39 -0.75 4.32 4.16 3i20X1 LYS 76 HB2 0.00 0.00 0.04 -0.04 1.87 1.87 3i20X1 LYS 76 HB3 0.01 0.06 0.11 -0.04 1.79 1.93 3i20X1 LYS 76 HG2 0.05 0.01 0.17 -0.04 1.46 1.65 3i20X1 LYS 76 HG3 0.07 -0.40 0.17 -0.04 1.46 1.25 3i20X1 LYS 76 HD2 0.02 0.06 0.05 -0.04 1.69 1.78 3i20X1 LYS 76 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 3i20X1 LYS 76 HE2 0.04 -0.08 0.04 -0.04 2.99 2.95 3i20X1 LYS 76 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 3i20X1 TYR 77 H 0.12 -0.01 -0.01 -0.55 8.29 7.84 3i20X1 TYR 77 HA 0.03 -0.02 0.11 -0.75 4.56 3.94 3i20X1 TYR 77 HB2 0.04 -0.10 -0.05 -0.04 3.06 2.91 3i20X1 TYR 77 HB3 0.02 -0.00 -0.31 -0.04 2.98 2.64 3i20X1 TYR 77 HD2 0.02 -0.03 -0.11 -0.04 7.15 6.99 3i20X1 TYR 77 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80