============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 12 1.040 1.632 -1.263 6.122 -99.200 -91.000 TRP6 12 1.020 2.812 -3.019 5.077 -99.200 -91.000 PHE 20 1.000 -5.596 -5.377 8.711 -99.200 -91.000 TYR 27 0.840 12.152 -2.833 4.027 -99.200 -91.000 PHE 29 1.000 8.540 -6.185 14.363 -99.200 -91.000 TRP 32 1.040 12.208 -9.499 9.057 -99.200 -91.000 TRP6 32 1.020 13.231 -11.550 9.616 -99.200 -91.000 TRP 38 1.040 1.398 4.047 -5.965 -99.200 -91.000 TRP6 38 1.020 0.638 2.019 -6.901 -99.200 -91.000 TYR 39 0.840 -3.454 8.125 -4.836 -99.200 -91.000 HIS 47 0.900 0.101 18.578 -5.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr8A19 GLY 1 HA2 -0.01 -0.13 0.19 -0.51 4.01 3.56 2cr8A19 GLY 1 HA3 -0.01 -0.02 0.07 -0.51 4.01 3.54 2cr8A19 SER 2 H -0.01 0.08 0.06 -0.55 8.46 8.04 2cr8A19 SER 2 HA -0.01 0.11 0.39 -0.75 4.49 4.23 2cr8A19 SER 2 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 2cr8A19 SER 2 HB3 -0.01 -0.11 0.15 -0.04 3.93 3.92 2cr8A19 SER 3 H -0.01 -0.02 -0.06 -0.55 8.46 7.82 2cr8A19 SER 3 HA -0.01 0.22 0.81 -0.75 4.49 4.76 2cr8A19 SER 3 HB2 -0.02 -0.00 0.05 -0.04 3.95 3.93 2cr8A19 SER 3 HB3 -0.02 0.04 0.11 -0.04 3.93 4.02 2cr8A19 GLY 4 H -0.01 0.06 -0.04 -0.55 8.43 7.90 2cr8A19 GLY 4 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2cr8A19 GLY 4 HA3 -0.01 0.23 0.50 -0.51 4.01 4.23 2cr8A19 SER 5 H -0.01 0.37 -0.65 -0.55 8.46 7.62 2cr8A19 SER 5 HA -0.01 0.16 0.73 -0.75 4.49 4.61 2cr8A19 SER 5 HB2 -0.02 -0.03 0.14 -0.04 3.95 4.00 2cr8A19 SER 5 HB3 -0.02 0.01 -0.00 -0.04 3.93 3.88 2cr8A19 SER 6 H -0.03 0.09 0.03 -0.55 8.46 8.00 2cr8A19 SER 6 HA -0.05 0.15 0.43 -0.75 4.49 4.27 2cr8A19 SER 6 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.90 2cr8A19 SER 6 HB3 -0.06 0.04 0.03 -0.04 3.93 3.90 2cr8A19 GLY 7 H -0.05 0.21 -0.02 -0.55 8.43 8.02 2cr8A19 GLY 7 HA2 -0.04 0.02 0.30 -0.51 4.01 3.79 2cr8A19 GLY 7 HA3 -0.03 0.14 0.67 -0.51 4.01 4.28 2cr8A19 SER 8 H -0.02 0.25 -0.68 -0.55 8.46 7.46 2cr8A19 SER 8 HA -0.02 0.07 0.48 -0.75 4.49 4.27 2cr8A19 SER 8 HB2 -0.01 0.14 0.01 -0.04 3.95 4.05 2cr8A19 SER 8 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 2cr8A19 GLU 9 H -0.02 0.37 0.01 -0.55 8.60 8.41 2cr8A19 GLU 9 HA -0.00 0.14 0.75 -0.75 4.29 4.42 2cr8A19 GLU 9 HB2 -0.01 0.07 0.19 -0.04 2.09 2.30 2cr8A19 GLU 9 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.91 2cr8A19 GLU 9 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 2cr8A19 GLU 9 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 2cr8A19 ASP 10 H -0.00 0.27 0.11 -0.55 8.40 8.23 2cr8A19 ASP 10 HA -0.06 0.05 0.77 -0.75 4.63 4.64 2cr8A19 ASP 10 HB2 -0.03 0.01 -0.07 -0.04 2.71 2.58 2cr8A19 ASP 10 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 2cr8A19 GLU 11 H -0.08 0.07 0.09 -0.55 8.60 8.13 2cr8A19 GLU 11 HA 0.16 0.15 0.60 -0.75 4.29 4.45 2cr8A19 GLU 11 HB2 -0.06 -0.08 -0.05 -0.04 2.09 1.86 2cr8A19 GLU 11 HB3 0.05 0.09 -0.17 -0.04 1.99 1.91 2cr8A19 GLU 11 HG2 0.07 -0.01 -0.38 -0.04 2.34 1.97 2cr8A19 GLU 11 HG3 -0.02 0.01 -0.20 -0.04 2.34 2.09 2cr8A19 TRP 12 H 0.32 0.57 0.18 -0.55 7.97 8.49 2cr8A19 TRP 12 HA 0.09 0.08 0.72 -0.75 4.62 4.75 2cr8A19 TRP 12 HB2 0.04 -0.01 0.04 -0.04 3.23 3.26 2cr8A19 TRP 12 HB3 0.04 0.03 0.05 -0.04 3.23 3.32 2cr8A19 TRP 12 HD1 0.06 -0.20 -0.55 -0.04 7.22 6.50 2cr8A19 TRP 12 HE1 0.08 0.14 -0.16 -0.04 10.20 10.22 2cr8A19 TRP 12 HE3 0.03 0.13 -0.18 -0.04 7.59 7.53 2cr8A19 TRP 12 HZ2 0.10 0.11 -0.28 -0.04 7.44 7.33 2cr8A19 TRP 12 HZ3 0.01 -0.14 -0.03 -0.04 7.13 6.93 2cr8A19 TRP 12 HH2 0.04 -0.09 -0.21 -0.04 7.19 6.90 2cr8A19 GLN 13 H 0.20 0.14 0.15 -0.55 8.47 8.41 2cr8A19 GLN 13 HA -0.41 0.08 0.46 -0.75 4.36 3.73 2cr8A19 GLN 13 HB2 -0.04 0.06 0.02 -0.04 2.15 2.15 2cr8A19 GLN 13 HB3 -0.02 -0.00 -0.01 -0.04 2.02 1.95 2cr8A19 GLN 13 HG2 -0.17 0.03 -0.10 -0.04 2.40 2.12 2cr8A19 GLN 13 HG3 -0.30 -0.13 -0.04 -0.04 2.39 1.88 2cr8A19 GLN 13 HE21 -0.53 -0.21 -0.21 -0.04 6.97 5.98 2cr8A19 GLN 13 HE22 -1.00 0.09 -0.15 -0.04 7.69 6.59 2cr8A19 CYS 14 H -0.35 0.09 0.08 -0.55 8.50 7.78 2cr8A19 CYS 14 HA 0.12 0.27 0.96 -0.75 4.58 5.18 2cr8A19 CYS 14 HB2 -0.39 0.26 0.04 -0.04 2.97 2.84 2cr8A19 CYS 14 HB3 -0.24 -0.29 0.26 -0.04 2.97 2.65 2cr8A19 THR 15 H 0.09 0.27 0.13 -0.55 8.28 8.22 2cr8A19 THR 15 HA -0.02 0.17 0.56 -0.75 4.39 4.34 2cr8A19 THR 15 HB 0.02 0.06 0.20 -0.04 4.32 4.56 2cr8A19 THR 15 HG23 0.05 0.02 -0.01 -0.04 1.22 1.23 2cr8A19 GLU 16 H -0.03 -0.18 -0.81 -0.55 8.60 7.03 2cr8A19 GLU 16 HA -0.01 0.27 0.86 -0.75 4.29 4.66 2cr8A19 GLU 16 HB2 0.01 -0.10 0.00 -0.04 2.09 1.96 2cr8A19 GLU 16 HB3 0.01 0.08 0.02 -0.04 1.99 2.06 2cr8A19 GLU 16 HG2 0.05 -0.22 -0.45 -0.04 2.34 1.68 2cr8A19 GLU 16 HG3 0.06 0.07 -0.08 -0.04 2.34 2.34 2cr8A19 CYS 17 H -0.08 -0.19 0.09 -0.55 8.50 7.78 2cr8A19 CYS 17 HA -0.09 0.31 0.88 -0.75 4.58 4.93 2cr8A19 CYS 17 HB2 -0.13 0.09 -0.01 -0.04 2.97 2.89 2cr8A19 CYS 17 HB3 -0.10 0.04 -0.13 -0.04 2.97 2.73 2cr8A19 LYS 18 H -0.14 -0.12 0.17 -0.55 8.42 7.78 2cr8A19 LYS 18 HA -0.24 0.08 0.43 -0.75 4.32 3.84 2cr8A19 LYS 18 HB2 -0.14 0.26 0.16 -0.04 1.87 2.11 2cr8A19 LYS 18 HB3 -0.19 -0.04 0.18 -0.04 1.79 1.70 2cr8A19 LYS 18 HG2 -0.10 -0.12 -0.41 -0.04 1.46 0.79 2cr8A19 LYS 18 HG3 -0.09 0.04 -0.17 -0.04 1.46 1.20 2cr8A19 LYS 18 HD2 -0.12 -0.03 -0.01 -0.04 1.69 1.49 2cr8A19 LYS 18 HD3 -0.10 0.10 0.03 -0.04 1.68 1.66 2cr8A19 LYS 18 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 2cr8A19 LYS 18 HE3 -0.05 0.03 -0.12 -0.04 2.99 2.81 2cr8A19 LYS 19 H -0.29 -0.03 -0.01 -0.55 8.42 7.52 2cr8A19 LYS 19 HA -0.25 0.23 0.93 -0.75 4.32 4.47 2cr8A19 LYS 19 HB2 -0.18 0.09 -0.18 -0.04 1.87 1.56 2cr8A19 LYS 19 HB3 -0.23 -0.13 -0.01 -0.04 1.79 1.38 2cr8A19 LYS 19 HG2 -0.14 -0.04 -0.13 -0.04 1.46 1.12 2cr8A19 LYS 19 HG3 -0.13 0.16 -0.33 -0.04 1.46 1.12 2cr8A19 LYS 19 HD2 -0.11 0.04 -0.02 -0.04 1.69 1.56 2cr8A19 LYS 19 HD3 -0.08 0.00 -0.03 -0.04 1.68 1.53 2cr8A19 LYS 19 HE2 -0.07 -0.18 0.15 -0.04 2.99 2.85 2cr8A19 LYS 19 HE3 -0.03 0.01 0.05 -0.04 2.99 2.98 2cr8A19 PHE 20 H -0.20 0.17 0.06 -0.55 8.34 7.82 2cr8A19 PHE 20 HA -0.33 0.14 0.30 -0.75 4.62 3.97 2cr8A19 PHE 20 HB2 -0.11 -0.01 0.11 -0.04 3.15 3.10 2cr8A19 PHE 20 HB3 -0.12 0.01 -0.11 -0.04 3.06 2.80 2cr8A19 PHE 20 HD2 -0.10 0.04 -0.20 -0.04 7.28 6.98 2cr8A19 PHE 20 HE2 -0.05 0.02 -0.05 -0.04 7.38 7.26 2cr8A19 PHE 20 HZ -0.04 0.00 -0.04 -0.04 7.32 7.21 2cr8A19 ASN 21 H -0.63 0.54 0.28 -0.55 8.53 8.18 2cr8A19 ASN 21 HA -0.05 0.11 0.89 -0.75 4.76 4.96 2cr8A19 ASN 21 HB2 -1.04 0.13 0.06 -0.04 2.88 1.98 2cr8A19 ASN 21 HB3 0.15 -0.03 0.08 -0.04 2.79 2.95 2cr8A19 ASN 21 HD21 -0.07 -0.07 -0.23 -0.04 7.03 6.61 2cr8A19 ASN 21 HD22 0.04 0.02 -0.04 -0.04 7.74 7.73 2cr8A19 SER 22 H 0.16 0.08 0.12 -0.55 8.46 8.27 2cr8A19 SER 22 HA 0.18 0.08 0.37 -0.75 4.49 4.36 2cr8A19 SER 22 HB2 0.18 -0.02 0.13 -0.04 3.95 4.20 2cr8A19 SER 22 HB3 0.15 -0.08 0.01 -0.04 3.93 3.97 2cr8A19 PRO 23 HA 0.25 0.15 0.48 -0.51 4.44 4.81 2cr8A19 PRO 23 HB2 0.06 0.06 -0.02 -0.04 2.28 2.34 2cr8A19 PRO 23 HB3 0.16 0.11 0.13 -0.04 2.02 2.38 2cr8A19 PRO 23 HG2 0.08 -0.10 0.14 -0.04 2.03 2.11 2cr8A19 PRO 23 HG3 0.08 0.16 0.10 -0.04 2.03 2.33 2cr8A19 PRO 23 HD2 0.13 0.00 0.21 -0.04 3.68 3.98 2cr8A19 PRO 23 HD3 0.17 0.18 0.15 -0.04 3.65 4.11 2cr8A19 SER 24 H 0.10 0.07 -0.03 -0.55 8.46 8.05 2cr8A19 SER 24 HA 0.02 0.05 0.30 -0.75 4.49 4.10 2cr8A19 SER 24 HB2 0.04 0.01 0.09 -0.04 3.95 4.05 2cr8A19 SER 24 HB3 0.07 -0.08 0.03 -0.04 3.93 3.91 2cr8A19 LYS 25 H 0.13 -0.00 -0.55 -0.55 8.42 7.44 2cr8A19 LYS 25 HA 0.06 0.01 0.65 -0.75 4.32 4.29 2cr8A19 LYS 25 HB2 0.26 0.07 -0.01 -0.04 1.87 2.14 2cr8A19 LYS 25 HB3 0.19 -0.03 -0.06 -0.04 1.79 1.85 2cr8A19 LYS 25 HG2 0.08 -0.07 -0.14 -0.04 1.46 1.30 2cr8A19 LYS 25 HG3 0.10 -0.02 -0.04 -0.04 1.46 1.46 2cr8A19 LYS 25 HD2 0.07 -0.00 -0.01 -0.04 1.69 1.71 2cr8A19 LYS 25 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 2cr8A19 LYS 25 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.95 2cr8A19 LYS 25 HE3 0.11 -0.03 -0.06 -0.04 2.99 2.97 2cr8A19 ARG 26 H 0.04 0.00 0.18 -0.55 8.46 8.12 2cr8A19 ARG 26 HA -0.54 0.26 0.68 -0.75 4.34 4.00 2cr8A19 ARG 26 HB2 -0.21 -0.02 0.05 -0.04 1.90 1.68 2cr8A19 ARG 26 HB3 -0.11 0.10 0.08 -0.04 1.80 1.83 2cr8A19 ARG 26 HG2 0.17 -0.12 0.20 -0.04 1.67 1.88 2cr8A19 ARG 26 HG3 0.07 -0.05 -0.01 -0.04 1.67 1.64 2cr8A19 ARG 26 HD2 0.02 0.08 0.05 -0.04 3.22 3.32 2cr8A19 ARG 26 HD3 0.15 -0.02 0.05 -0.04 3.22 3.35 2cr8A19 TYR 27 H 0.29 -0.02 0.07 -0.55 8.29 8.08 2cr8A19 TYR 27 HA 0.12 -0.01 0.26 -0.75 4.56 4.19 2cr8A19 TYR 27 HB2 0.12 -0.01 0.02 -0.04 3.06 3.15 2cr8A19 TYR 27 HB3 0.22 0.03 -0.17 -0.04 2.98 3.01 2cr8A19 TYR 27 HD2 0.10 -0.03 -0.04 -0.04 7.15 7.14 2cr8A19 TYR 27 HE2 0.04 0.05 -0.01 -0.04 6.85 6.89 2cr8A19 CYS 28 H 0.40 0.07 -0.18 -0.55 8.50 8.24 2cr8A19 CYS 28 HA 0.54 0.28 0.75 -0.75 4.58 5.40 2cr8A19 CYS 28 HB2 0.42 0.54 0.09 -0.04 2.97 3.98 2cr8A19 CYS 28 HB3 0.21 -0.44 0.11 -0.04 2.97 2.80 2cr8A19 PHE 29 H 0.37 0.33 0.05 -0.55 8.34 8.53 2cr8A19 PHE 29 HA 0.23 0.13 0.50 -0.75 4.62 4.73 2cr8A19 PHE 29 HB2 0.17 0.02 0.02 -0.04 3.15 3.33 2cr8A19 PHE 29 HB3 0.10 0.03 0.09 -0.04 3.06 3.24 2cr8A19 PHE 29 HD2 0.15 -0.01 0.03 -0.04 7.28 7.41 2cr8A19 PHE 29 HE2 0.11 0.01 0.01 -0.04 7.38 7.47 2cr8A19 PHE 29 HZ 0.07 0.01 0.01 -0.04 7.32 7.37 2cr8A19 ARG 30 H -0.02 -0.11 -0.91 -0.55 8.46 6.86 2cr8A19 ARG 30 HA -0.43 0.27 0.82 -0.75 4.34 4.25 2cr8A19 ARG 30 HB2 -0.17 0.00 -0.23 -0.04 1.90 1.46 2cr8A19 ARG 30 HB3 -0.17 -0.07 -0.08 -0.04 1.80 1.43 2cr8A19 ARG 30 HG2 -0.25 0.07 0.06 -0.04 1.67 1.51 2cr8A19 ARG 30 HG3 -0.18 0.00 -0.07 -0.04 1.67 1.39 2cr8A19 ARG 30 HD2 -0.17 -0.03 -0.13 -0.04 3.22 2.85 2cr8A19 ARG 30 HD3 -0.23 0.01 -0.24 -0.04 3.22 2.71 2cr8A19 CYS 31 H -0.11 -0.09 0.00 -0.55 8.50 7.76 2cr8A19 CYS 31 HA -0.35 0.30 0.77 -0.75 4.58 4.54 2cr8A19 CYS 31 HB2 -0.07 0.10 0.09 -0.04 2.97 3.04 2cr8A19 CYS 31 HB3 -0.13 0.04 -0.17 -0.04 2.97 2.67 2cr8A19 TRP 32 H -0.17 0.12 -0.02 -0.55 7.97 7.35 2cr8A19 TRP 32 HA 0.22 0.11 0.37 -0.75 4.62 4.56 2cr8A19 TRP 32 HB2 0.09 0.10 -0.12 -0.04 3.23 3.25 2cr8A19 TRP 32 HB3 0.15 -0.02 0.17 -0.04 3.23 3.49 2cr8A19 TRP 32 HD1 0.19 0.04 0.03 -0.04 7.22 7.43 2cr8A19 TRP 32 HE1 0.15 0.01 -0.07 -0.04 10.20 10.25 2cr8A19 TRP 32 HE3 0.04 0.02 -0.09 -0.04 7.59 7.52 2cr8A19 TRP 32 HZ2 0.04 0.00 -0.05 -0.04 7.44 7.40 2cr8A19 TRP 32 HZ3 0.02 0.00 -0.04 -0.04 7.13 7.07 2cr8A19 TRP 32 HH2 0.02 0.00 -0.04 -0.04 7.19 7.13 2cr8A19 ALA 33 H 0.24 -0.06 -0.31 -0.55 8.40 7.72 2cr8A19 ALA 33 HA 0.13 0.18 1.00 -0.75 4.34 4.90 2cr8A19 ALA 33 HB3 0.10 0.04 0.02 -0.04 1.41 1.52 2cr8A19 LEU 34 H -0.11 0.16 0.07 -0.55 8.37 7.95 2cr8A19 LEU 34 HA -0.42 -0.07 0.26 -0.75 4.35 3.36 2cr8A19 LEU 34 HB2 -0.20 0.01 0.02 -0.04 1.64 1.43 2cr8A19 LEU 34 HB3 -0.34 0.11 0.04 -0.04 1.64 1.42 2cr8A19 LEU 34 HG -2.05 -0.07 0.03 -0.04 1.64 -0.50 2cr8A19 LEU 34 HD13 -0.13 0.01 0.06 -0.04 0.93 0.83 2cr8A19 LEU 34 HD23 -0.20 0.01 0.01 -0.04 0.89 0.67 2cr8A19 ARG 35 H -0.29 0.08 0.03 -0.55 8.46 7.73 2cr8A19 ARG 35 HA 0.05 0.06 0.75 -0.75 4.34 4.45 2cr8A19 ARG 35 HB2 -0.47 -0.09 0.08 -0.04 1.90 1.38 2cr8A19 ARG 35 HB3 -1.51 0.19 0.12 -0.04 1.80 0.56 2cr8A19 ARG 35 HG2 -0.87 0.11 0.14 -0.04 1.67 1.01 2cr8A19 ARG 35 HG3 -0.39 -0.21 0.07 -0.04 1.67 1.10 2cr8A19 ARG 35 HD2 -0.13 -0.07 -0.83 -0.04 3.22 2.15 2cr8A19 ARG 35 HD3 -0.30 0.18 -0.14 -0.04 3.22 2.92 2cr8A19 LYS 36 H 0.08 0.03 0.16 -0.55 8.42 8.14 2cr8A19 LYS 36 HA 0.06 0.22 0.85 -0.75 4.32 4.69 2cr8A19 LYS 36 HB2 0.13 -0.08 0.16 -0.04 1.87 2.04 2cr8A19 LYS 36 HB3 0.17 0.00 -0.02 -0.04 1.79 1.90 2cr8A19 LYS 36 HG2 0.04 0.05 -0.07 -0.04 1.46 1.44 2cr8A19 LYS 36 HG3 0.06 0.02 -0.17 -0.04 1.46 1.33 2cr8A19 LYS 36 HD2 0.09 -0.03 0.00 -0.04 1.69 1.71 2cr8A19 LYS 36 HD3 0.06 0.00 -0.02 -0.04 1.68 1.68 2cr8A19 LYS 36 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 2cr8A19 LYS 36 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.96 2cr8A19 ASP 37 H 0.14 -0.01 0.14 -0.55 8.40 8.12 2cr8A19 ASP 37 HA 0.11 -0.06 0.38 -0.75 4.63 4.31 2cr8A19 ASP 37 HB2 0.08 0.00 0.13 -0.04 2.71 2.88 2cr8A19 ASP 37 HB3 -0.03 0.13 -0.06 -0.04 2.70 2.69 2cr8A19 TRP 38 H 0.06 -0.04 0.24 -0.55 7.97 7.68 2cr8A19 TRP 38 HA -0.03 0.24 0.88 -0.75 4.62 4.96 2cr8A19 TRP 38 HB2 0.01 -0.02 0.03 -0.04 3.23 3.22 2cr8A19 TRP 38 HB3 -0.01 0.15 0.05 -0.04 3.23 3.38 2cr8A19 TRP 38 HD1 0.06 0.01 -0.12 -0.04 7.22 7.13 2cr8A19 TRP 38 HE1 -0.02 -0.00 0.01 -0.04 10.20 10.14 2cr8A19 TRP 38 HE3 0.01 0.24 0.07 -0.04 7.59 7.87 2cr8A19 TRP 38 HZ2 0.01 0.00 0.02 -0.04 7.44 7.42 2cr8A19 TRP 38 HZ3 0.02 -0.01 -0.03 -0.04 7.13 7.06 2cr8A19 TRP 38 HH2 0.02 0.00 0.01 -0.04 7.19 7.18 2cr8A19 TYR 39 H -1.67 -0.01 0.16 -0.55 8.29 6.22 2cr8A19 TYR 39 HA -0.25 0.19 0.81 -0.75 4.56 4.57 2cr8A19 TYR 39 HB2 -0.57 0.04 0.04 -0.04 3.06 2.53 2cr8A19 TYR 39 HB3 -0.83 0.02 0.04 -0.04 2.98 2.17 2cr8A19 TYR 39 HD2 -0.12 0.06 -0.02 -0.04 7.15 7.02 2cr8A19 TYR 39 HE2 -0.04 -0.07 0.03 -0.04 6.85 6.73 2cr8A19 SER 40 H -1.29 0.16 0.17 -0.55 8.46 6.95 2cr8A19 SER 40 HA -0.50 -0.00 0.36 -0.75 4.49 3.60 2cr8A19 SER 40 HB2 -0.24 0.26 0.21 -0.04 3.95 4.14 2cr8A19 SER 40 HB3 -0.19 -0.01 0.21 -0.04 3.93 3.90 2cr8A19 ASP 41 H -0.28 0.11 -0.17 -0.55 8.40 7.52 2cr8A19 ASP 41 HA -0.06 0.24 0.78 -0.75 4.63 4.83 2cr8A19 ASP 41 HB2 -0.02 0.04 0.04 -0.04 2.71 2.73 2cr8A19 ASP 41 HB3 -0.07 0.05 -0.31 -0.04 2.70 2.33 2cr8A19 CYS 42 H -0.12 0.12 -0.32 -0.55 8.50 7.64 2cr8A19 CYS 42 HA -0.07 -0.00 0.28 -0.75 4.58 4.03 2cr8A19 CYS 42 HB2 -0.01 0.19 -0.32 -0.04 2.97 2.79 2cr8A19 CYS 42 HB3 -0.02 0.01 0.31 -0.04 2.97 3.23 2cr8A19 SER 43 H -0.15 0.03 -0.12 -0.55 8.46 7.67 2cr8A19 SER 43 HA -0.06 0.09 0.43 -0.75 4.49 4.20 2cr8A19 SER 43 HB2 -0.04 0.28 -0.17 -0.04 3.95 3.98 2cr8A19 SER 43 HB3 -0.06 -0.04 -0.24 -0.04 3.93 3.55 2cr8A19 LYS 44 H -0.04 0.26 0.09 -0.55 8.42 8.17 2cr8A19 LYS 44 HA -0.02 0.11 0.99 -0.75 4.32 4.65 2cr8A19 LYS 44 HB2 -0.01 0.05 0.17 -0.04 1.87 2.03 2cr8A19 LYS 44 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 2cr8A19 LYS 44 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 2cr8A19 LYS 44 HG3 -0.05 -0.04 -0.23 -0.04 1.46 1.09 2cr8A19 LYS 44 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2cr8A19 LYS 44 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 2cr8A19 LYS 44 HE2 0.05 -0.01 0.00 -0.04 2.99 3.00 2cr8A19 LYS 44 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 2cr8A19 LEU 45 H 0.14 0.19 0.01 -0.55 8.37 8.16 2cr8A19 LEU 45 HA -0.09 0.25 0.78 -0.75 4.35 4.53 2cr8A19 LEU 45 HB2 0.08 0.02 -0.02 -0.04 1.64 1.68 2cr8A19 LEU 45 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 2cr8A19 LEU 45 HG -0.01 -0.08 -0.46 -0.04 1.64 1.05 2cr8A19 LEU 45 HD13 0.02 0.02 -0.08 -0.04 0.93 0.84 2cr8A19 LEU 45 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2cr8A19 THR 46 H 0.00 0.11 -0.14 -0.55 8.28 7.71 2cr8A19 THR 46 HA 0.03 0.04 0.36 -0.75 4.39 4.08 2cr8A19 THR 46 HB 0.14 -0.01 0.07 -0.04 4.32 4.48 2cr8A19 THR 46 HG23 0.10 0.01 -0.03 -0.04 1.22 1.26 2cr8A19 HIS 47 H -0.49 0.06 -0.29 -0.55 8.41 7.14 2cr8A19 HIS 47 HA 0.02 0.20 0.96 -0.75 4.63 5.06 2cr8A19 HIS 47 HB2 0.02 0.03 -0.00 -0.04 3.26 3.27 2cr8A19 HIS 47 HB3 0.02 0.02 -0.03 -0.04 3.20 3.16 2cr8A19 HIS 47 HD2 0.02 0.03 0.06 -0.04 6.97 7.03 2cr8A19 HIS 47 HE1 0.02 0.00 0.00 -0.04 7.75 7.73 2cr8A19 SER 48 H 0.05 0.30 0.12 -0.55 8.46 8.39 2cr8A19 SER 48 HA 0.03 0.16 0.80 -0.75 4.49 4.72 2cr8A19 SER 48 HB2 0.02 0.11 -0.05 -0.04 3.95 3.99 2cr8A19 SER 48 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.87 2cr8A19 GLY 49 H 0.03 0.19 0.15 -0.55 8.43 8.25 2cr8A19 GLY 49 HA2 0.02 0.08 0.36 -0.51 4.01 3.96 2cr8A19 GLY 49 HA3 0.02 0.16 0.87 -0.51 4.01 4.55 2cr8A19 PRO 50 HA 0.01 0.13 0.40 -0.51 4.44 4.48 2cr8A19 PRO 50 HB2 0.01 0.08 0.05 -0.04 2.28 2.37 2cr8A19 PRO 50 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2cr8A19 PRO 50 HG2 0.01 -0.04 0.00 -0.04 2.03 1.96 2cr8A19 PRO 50 HG3 0.00 0.08 0.07 -0.04 2.03 2.15 2cr8A19 PRO 50 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 2cr8A19 PRO 50 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 2cr8A19 SER 51 H 0.02 -0.03 -0.90 -0.55 8.46 7.00 2cr8A19 SER 51 HA 0.02 0.00 0.15 -0.75 4.49 3.91 2cr8A19 SER 51 HB2 0.02 0.01 -0.32 -0.04 3.95 3.61 2cr8A19 SER 51 HB3 0.01 0.20 0.30 -0.04 3.93 4.40 2cr8A19 SER 52 H 0.01 0.00 -0.12 -0.55 8.46 7.81 2cr8A19 SER 52 HA 0.00 0.10 0.24 -0.75 4.49 4.07 2cr8A19 SER 52 HB2 0.00 -0.07 0.07 -0.04 3.95 3.91 2cr8A19 SER 52 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.90 2cr8A19 GLY 53 H 0.00 0.00 -0.37 -0.55 8.43 7.52 2cr8A19 GLY 53 HA2 0.00 0.04 0.06 -0.51 4.01 3.60 2cr8A19 GLY 53 HA3 0.00 0.29 0.72 -0.51 4.01 4.51