============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 6 1.040 12.556 -34.816 9.483 -99.200 -91.000 TRP6 6 1.020 10.207 -34.599 9.255 -99.200 -91.000 TYR 7 0.840 16.001 -37.024 2.376 -99.200 -91.000 PHE 14 1.000 16.566 -31.369 10.731 -99.200 -91.000 TYR 28 0.840 20.794 -28.974 7.031 -99.200 -91.000 TYR 39 0.840 29.390 -28.656 7.473 -99.200 -91.000 TYR 45 0.840 11.358 -31.994 20.942 -99.200 -91.000 TRP 60 1.040 18.288 -27.434 12.448 -99.200 -91.000 TRP6 60 1.020 16.055 -27.603 11.724 -99.200 -91.000 TRP 64 1.040 26.582 -23.582 7.736 -99.200 -91.000 TRP6 64 1.020 25.604 -25.574 6.920 -99.200 -91.000 TYR 68 0.840 35.452 -34.194 5.558 -99.200 -91.000 HIS 72 0.900 36.310 -18.998 8.654 -99.200 -91.000 TRP 77 1.040 17.258 -24.510 8.669 -99.200 -91.000 TRP6 77 1.020 19.551 -24.953 8.994 -99.200 -91.000 TYR 81 0.840 6.394 -33.358 13.627 -99.200 -91.000 TRP 93 1.040 16.945 -20.793 5.463 -99.200 -91.000 TRP6 93 1.020 18.472 -19.304 4.451 -99.200 -91.000 HIS 112 0.900 11.105 -19.298 1.642 -99.200 -91.000 PHE 115 1.000 14.516 -28.954 6.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swrB1 GLY 16 HA2 0.00 0.03 0.13 -0.51 4.01 3.67 1swrB1 GLY 16 HA3 0.12 -0.04 0.12 -0.51 4.01 3.70 1swrB1 ILE 17 H -0.37 0.17 0.06 -0.55 8.25 7.56 1swrB1 ILE 17 HA 0.09 0.09 0.49 -0.75 4.18 4.09 1swrB1 ILE 17 HB -0.48 -0.04 0.03 -0.04 1.89 1.36 1swrB1 ILE 17 HG12 -0.77 -0.03 -0.09 -0.04 1.49 0.56 1swrB1 ILE 17 HG13 -0.99 0.04 -0.06 -0.04 1.21 0.17 1swrB1 ILE 17 HG23 -0.36 -0.02 -0.23 -0.04 0.93 0.28 1swrB1 ILE 17 HD13 -0.44 -0.00 -0.09 -0.04 0.88 0.31 1swrB1 THR 18 H -0.16 0.04 -0.02 -0.55 8.28 7.59 1swrB1 THR 18 HA -0.15 0.06 0.31 -0.75 4.39 3.87 1swrB1 THR 18 HB -0.10 0.03 0.10 -0.04 4.32 4.31 1swrB1 THR 18 HG23 -0.11 0.02 0.02 -0.04 1.22 1.11 1swrB1 GLY 19 H -0.16 0.83 0.47 -0.55 8.43 9.02 1swrB1 GLY 19 HA2 -0.19 -0.05 0.33 -0.51 4.01 3.58 1swrB1 GLY 19 HA3 -0.29 0.19 0.84 -0.51 4.01 4.24 1swrB1 THR 20 H -0.37 0.19 0.18 -0.55 8.28 7.73 1swrB1 THR 20 HA -0.28 0.21 1.07 -0.75 4.39 4.64 1swrB1 THR 20 HB -0.22 0.00 0.18 -0.04 4.32 4.25 1swrB1 THR 20 HG23 -0.41 -0.00 -0.16 -0.04 1.22 0.61 1swrB1 TRP 21 H -0.09 0.72 0.39 -0.55 7.97 8.45 1swrB1 TRP 21 HA -0.07 0.29 0.90 -0.75 4.62 4.97 1swrB1 TRP 21 HB2 0.12 -0.07 -0.06 -0.04 3.23 3.17 1swrB1 TRP 21 HB3 0.27 -0.08 -0.12 -0.04 3.23 3.26 1swrB1 TRP 21 HD1 -0.60 0.10 -0.24 -0.04 7.22 6.44 1swrB1 TRP 21 HE1 -0.30 0.70 -0.19 -0.04 10.20 10.37 1swrB1 TRP 21 HE3 0.19 -0.10 -0.65 -0.04 7.59 6.99 1swrB1 TRP 21 HZ2 0.09 0.26 0.01 -0.04 7.44 7.75 1swrB1 TRP 21 HZ3 0.13 0.08 -0.48 -0.04 7.13 6.83 1swrB1 TRP 21 HH2 0.33 -0.03 -0.24 -0.04 7.19 7.20 1swrB1 TYR 22 H 0.48 0.73 0.40 -0.55 8.29 9.35 1swrB1 TYR 22 HA 0.22 0.34 1.00 -0.75 4.56 5.37 1swrB1 TYR 22 HB2 0.11 0.07 0.00 -0.04 3.06 3.20 1swrB1 TYR 22 HB3 0.08 -0.00 0.00 -0.04 2.98 3.01 1swrB1 TYR 22 HD2 0.05 0.10 -0.24 -0.04 7.15 7.02 1swrB1 TYR 22 HE2 -0.01 0.04 -0.10 -0.04 6.85 6.73 1swrB1 ASN 23 H 0.10 0.23 0.16 -0.55 8.53 8.47 1swrB1 ASN 23 HA -0.22 0.61 1.04 -0.75 4.76 5.42 1swrB1 ASN 23 HB2 -0.41 -0.13 0.12 -0.04 2.88 2.42 1swrB1 ASN 23 HB3 -1.50 0.05 -0.14 -0.04 2.79 1.16 1swrB1 ASN 23 HD21 0.23 -0.00 -0.08 -0.04 7.03 7.14 1swrB1 ASN 23 HD22 0.08 0.06 -0.11 -0.04 7.74 7.72 1swrB1 GLN 24 H -0.05 0.12 0.27 -0.55 8.47 8.27 1swrB1 GLN 24 HA 0.04 0.16 0.46 -0.75 4.36 4.27 1swrB1 GLN 24 HB2 0.04 0.05 0.17 -0.04 2.15 2.37 1swrB1 GLN 24 HB3 0.04 0.02 0.22 -0.04 2.02 2.26 1swrB1 GLN 24 HG2 0.03 0.04 -0.26 -0.04 2.40 2.17 1swrB1 GLN 24 HG3 0.04 0.06 0.04 -0.04 2.39 2.48 1swrB1 GLN 24 HE21 0.12 -0.02 0.17 -0.04 6.97 7.20 1swrB1 GLN 24 HE22 0.06 0.05 0.03 -0.04 7.69 7.79 1swrB1 LEU 25 H 0.02 -0.07 -0.43 -0.55 8.37 7.35 1swrB1 LEU 25 HA 0.03 0.28 0.84 -0.75 4.35 4.75 1swrB1 LEU 25 HB2 0.07 -0.15 -0.05 -0.04 1.64 1.47 1swrB1 LEU 25 HB3 0.04 0.04 0.05 -0.04 1.64 1.74 1swrB1 LEU 25 HG 0.06 -0.08 -0.07 -0.04 1.64 1.50 1swrB1 LEU 25 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.88 1swrB1 LEU 25 HD23 0.04 0.05 -0.05 -0.04 0.89 0.88 1swrB1 GLY 26 H 0.06 0.46 -0.19 -0.55 8.43 8.21 1swrB1 GLY 26 HA2 0.08 0.11 0.26 -0.51 4.01 3.95 1swrB1 GLY 26 HA3 0.05 0.13 0.57 -0.51 4.01 4.26 1swrB1 SER 27 H 0.10 -0.16 -0.10 -0.55 8.46 7.76 1swrB1 SER 27 HA 0.09 0.23 0.55 -0.75 4.49 4.61 1swrB1 SER 27 HB2 0.20 -0.12 -0.01 -0.04 3.95 3.98 1swrB1 SER 27 HB3 0.06 0.18 -0.03 -0.04 3.93 4.09 1swrB1 THR 28 H -0.07 0.69 0.34 -0.55 8.28 8.68 1swrB1 THR 28 HA -0.08 0.34 1.04 -0.75 4.39 4.93 1swrB1 THR 28 HB -0.00 -0.09 0.13 -0.04 4.32 4.31 1swrB1 THR 28 HG23 -0.16 0.01 -0.12 -0.04 1.22 0.90 1swrB1 PHE 29 H -0.06 0.72 0.21 -0.55 8.34 8.67 1swrB1 PHE 29 HA -0.38 0.12 0.76 -0.75 4.62 4.37 1swrB1 PHE 29 HB2 -0.17 -0.08 -0.18 -0.04 3.15 2.69 1swrB1 PHE 29 HB3 -0.10 0.02 0.03 -0.04 3.06 2.97 1swrB1 PHE 29 HD2 -0.73 0.03 -0.18 -0.04 7.28 6.36 1swrB1 PHE 29 HE2 -1.40 -0.01 -0.29 -0.04 7.38 5.64 1swrB1 PHE 29 HZ -1.94 -0.02 -0.29 -0.04 7.32 5.03 1swrB1 ILE 30 H -0.15 0.72 0.25 -0.55 8.25 8.53 1swrB1 ILE 30 HA -0.29 0.28 1.10 -0.75 4.18 4.51 1swrB1 ILE 30 HB -0.13 -0.07 0.20 -0.04 1.89 1.86 1swrB1 ILE 30 HG12 -0.15 0.03 -0.04 -0.04 1.49 1.28 1swrB1 ILE 30 HG13 -0.16 -0.05 -0.29 -0.04 1.21 0.67 1swrB1 ILE 30 HG23 -0.14 -0.01 -0.11 -0.04 0.93 0.63 1swrB1 ILE 30 HD13 -0.06 -0.01 -0.08 -0.04 0.88 0.69 1swrB1 VAL 31 H -0.38 0.85 0.35 -0.55 8.24 8.50 1swrB1 VAL 31 HA -0.38 0.29 1.18 -0.75 4.13 4.47 1swrB1 VAL 31 HB -0.43 -0.01 -0.42 -0.04 2.12 1.22 1swrB1 VAL 31 HG13 -0.45 -0.02 -0.24 -0.04 0.97 0.21 1swrB1 VAL 31 HG23 -1.57 0.05 -0.27 -0.04 0.95 -0.89 1swrB1 THR 32 H -0.20 0.63 0.32 -0.55 8.28 8.47 1swrB1 THR 32 HA -0.14 0.05 0.82 -0.75 4.39 4.37 1swrB1 THR 32 HB -0.09 0.04 0.16 -0.04 4.32 4.39 1swrB1 THR 32 HG23 -0.06 -0.01 -0.26 -0.04 1.22 0.85 1swrB1 ALA 33 H -0.16 0.13 0.09 -0.55 8.40 7.91 1swrB1 ALA 33 HA -0.14 0.28 0.81 -0.75 4.34 4.54 1swrB1 ALA 33 HB3 -0.48 0.01 0.03 -0.04 1.41 0.92 1swrB1 GLY 34 H 0.12 0.82 0.30 -0.55 8.43 9.13 1swrB1 GLY 34 HA2 0.04 0.12 0.61 -0.51 4.01 4.26 1swrB1 GLY 34 HA3 0.06 -0.03 0.35 -0.51 4.01 3.88 1swrB1 ALA 35 H 0.03 0.18 0.19 -0.55 8.40 8.25 1swrB1 ALA 35 HA 0.06 0.18 0.43 -0.75 4.34 4.26 1swrB1 ALA 35 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 1swrB1 ASP 36 H 0.02 -0.03 -0.26 -0.55 8.40 7.58 1swrB1 ASP 36 HA -0.03 0.18 0.60 -0.75 4.63 4.62 1swrB1 ASP 36 HB2 -0.01 0.05 0.06 -0.04 2.71 2.77 1swrB1 ASP 36 HB3 -0.01 0.05 0.08 -0.04 2.70 2.79 1swrB1 GLY 37 H -0.03 0.46 -0.33 -0.55 8.43 7.99 1swrB1 GLY 37 HA2 -0.76 0.08 0.30 -0.51 4.01 3.13 1swrB1 GLY 37 HA3 -0.23 0.20 0.84 -0.51 4.01 4.31 1swrB1 ALA 38 H 0.07 -0.10 -0.15 -0.55 8.40 7.67 1swrB1 ALA 38 HA 0.09 0.26 0.70 -0.75 4.34 4.64 1swrB1 ALA 38 HB3 0.04 -0.01 0.04 -0.04 1.41 1.44 1swrB1 LEU 39 H 0.10 0.67 0.25 -0.55 8.37 8.84 1swrB1 LEU 39 HA -0.02 0.28 0.91 -0.75 4.35 4.76 1swrB1 LEU 39 HB2 0.14 -0.04 -0.33 -0.04 1.64 1.37 1swrB1 LEU 39 HB3 0.06 -0.05 -0.11 -0.04 1.64 1.50 1swrB1 LEU 39 HG -0.12 -0.01 -0.22 -0.04 1.64 1.25 1swrB1 LEU 39 HD13 -0.16 0.01 -0.26 -0.04 0.93 0.48 1swrB1 LEU 39 HD23 0.22 0.01 -0.25 -0.04 0.89 0.83 1swrB1 THR 40 H -0.08 0.53 0.30 -0.55 8.28 8.48 1swrB1 THR 40 HA -0.02 0.29 0.82 -0.75 4.39 4.73 1swrB1 THR 40 HB -0.02 0.03 0.22 -0.04 4.32 4.50 1swrB1 THR 40 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.06 1swrB1 GLY 41 H -0.04 0.41 0.34 -0.55 8.43 8.60 1swrB1 GLY 41 HA2 -0.08 -0.03 0.40 -0.51 4.01 3.78 1swrB1 GLY 41 HA3 -0.15 0.46 0.76 -0.51 4.01 4.56 1swrB1 THR 42 H -0.08 0.49 0.38 -0.55 8.28 8.52 1swrB1 THR 42 HA 0.05 0.30 1.13 -0.75 4.39 5.12 1swrB1 THR 42 HB 0.06 -0.02 0.04 -0.04 4.32 4.36 1swrB1 THR 42 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.97 1swrB1 TYR 43 H 0.21 0.70 0.39 -0.55 8.29 9.04 1swrB1 TYR 43 HA 0.11 0.26 1.05 -0.75 4.56 5.22 1swrB1 TYR 43 HB2 0.01 0.00 -0.13 -0.04 3.06 2.90 1swrB1 TYR 43 HB3 0.10 -0.03 -0.07 -0.04 2.98 2.93 1swrB1 TYR 43 HD2 0.16 -0.03 -0.30 -0.04 7.15 6.95 1swrB1 TYR 43 HE2 -0.07 -0.05 -0.26 -0.04 6.85 6.43 1swrB1 GLU 44 H -0.24 0.95 0.29 -0.55 8.60 9.06 1swrB1 GLU 44 HA 0.39 0.28 0.85 -0.75 4.29 5.07 1swrB1 GLU 44 HB2 0.10 -0.06 -0.15 -0.04 2.09 1.94 1swrB1 GLU 44 HB3 0.06 -0.07 0.13 -0.04 1.99 2.06 1swrB1 GLU 44 HG2 0.13 0.06 -0.24 -0.04 2.34 2.25 1swrB1 GLU 44 HG3 0.20 0.37 -0.05 -0.04 2.34 2.81 1swrB1 SER 45 H 0.50 0.25 -0.03 -0.55 8.46 8.63 1swrB1 SER 45 HA 0.33 -0.05 0.54 -0.75 4.49 4.55 1swrB1 SER 45 HB2 0.26 -0.04 -0.06 -0.04 3.95 4.08 1swrB1 SER 45 HB3 -0.01 0.17 -0.11 -0.04 3.93 3.95 1swrB1 ALA 46 H 0.12 0.02 0.07 -0.55 8.40 8.07 1swrB1 ALA 46 HA 0.06 0.15 0.48 -0.75 4.34 4.27 1swrB1 ALA 46 HB3 0.06 0.02 -0.11 -0.04 1.41 1.33 1swrB1 VAL 47 H 0.00 -0.04 -0.14 -0.55 8.24 7.52 1swrB1 VAL 47 HA -0.03 0.26 0.77 -0.75 4.13 4.38 1swrB1 VAL 47 HB -0.05 -0.05 0.08 -0.04 2.12 2.05 1swrB1 VAL 47 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 1swrB1 VAL 47 HG23 -0.08 -0.03 -0.19 -0.04 0.95 0.62 1swrB1 GLY 48 H -0.09 0.12 0.09 -0.55 8.43 8.00 1swrB1 GLY 48 HA2 -0.15 0.04 0.28 -0.51 4.01 3.67 1swrB1 GLY 48 HA3 -0.29 0.06 0.43 -0.51 4.01 3.71 1swrB1 ASN 49 H -0.25 0.13 0.04 -0.55 8.53 7.90 1swrB1 ASN 49 HA -0.06 0.11 0.50 -0.75 4.76 4.56 1swrB1 ASN 49 HB2 -0.09 -0.01 0.09 -0.04 2.88 2.83 1swrB1 ASN 49 HB3 -0.13 -0.01 0.22 -0.04 2.79 2.82 1swrB1 ASN 49 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1swrB1 ASN 49 HD22 -0.03 0.07 0.10 -0.04 7.74 7.84 1swrB1 ALA 50 H -0.02 0.50 0.02 -0.55 8.40 8.36 1swrB1 ALA 50 HA 0.25 0.02 0.54 -0.75 4.34 4.40 1swrB1 ALA 50 HB3 -0.09 0.05 -0.33 -0.04 1.41 0.99 1swrB1 GLU 51 H 0.42 0.28 0.08 -0.55 8.60 8.84 1swrB1 GLU 51 HA 0.12 0.15 0.60 -0.75 4.29 4.41 1swrB1 GLU 51 HB2 0.00 0.01 0.04 -0.04 2.09 2.10 1swrB1 GLU 51 HB3 0.07 0.05 -0.24 -0.04 1.99 1.82 1swrB1 GLU 51 HG2 0.15 -0.08 -0.08 -0.04 2.34 2.29 1swrB1 GLU 51 HG3 -0.08 -0.02 -0.31 -0.04 2.34 1.89 1swrB1 SER 52 H 0.08 0.15 0.10 -0.55 8.46 8.24 1swrB1 SER 52 HA 0.04 0.04 0.31 -0.75 4.49 4.13 1swrB1 SER 52 HB2 -0.20 -0.02 -0.20 -0.04 3.95 3.48 1swrB1 SER 52 HB3 0.03 0.15 0.10 -0.04 3.93 4.17 1swrB1 ARG 53 H 0.04 0.08 0.20 -0.55 8.46 8.23 1swrB1 ARG 53 HA 0.19 0.28 0.62 -0.75 4.34 4.68 1swrB1 ARG 53 HB2 0.04 -0.06 0.12 -0.04 1.90 1.97 1swrB1 ARG 53 HB3 0.04 0.01 -0.04 -0.04 1.80 1.76 1swrB1 ARG 53 HG2 0.04 -0.02 -0.10 -0.04 1.67 1.55 1swrB1 ARG 53 HG3 0.09 0.06 -0.25 -0.04 1.67 1.53 1swrB1 ARG 53 HD2 0.03 0.03 -0.13 -0.04 3.22 3.11 1swrB1 ARG 53 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.11 1swrB1 TYR 54 H 0.34 0.66 0.44 -0.55 8.29 9.19 1swrB1 TYR 54 HA 0.05 0.16 1.10 -0.75 4.56 5.12 1swrB1 TYR 54 HB2 -0.06 -0.04 0.09 -0.04 3.06 3.01 1swrB1 TYR 54 HB3 -0.16 0.13 0.06 -0.04 2.98 2.96 1swrB1 TYR 54 HD2 0.20 0.19 -0.04 -0.04 7.15 7.47 1swrB1 TYR 54 HE2 0.28 -0.04 -0.45 -0.04 6.85 6.60 1swrB1 VAL 55 H 0.07 0.17 0.29 -0.55 8.24 8.23 1swrB1 VAL 55 HA 0.03 0.15 0.62 -0.75 4.13 4.18 1swrB1 VAL 55 HB 0.02 -0.02 0.23 -0.04 2.12 2.31 1swrB1 VAL 55 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 1swrB1 VAL 55 HG23 0.00 -0.00 0.13 -0.04 0.95 1.04 1swrB1 LEU 56 H 0.03 0.59 0.39 -0.55 8.37 8.84 1swrB1 LEU 56 HA 0.06 0.33 1.16 -0.75 4.35 5.15 1swrB1 LEU 56 HB2 0.22 0.02 -0.07 -0.04 1.64 1.77 1swrB1 LEU 56 HB3 0.10 -0.04 -0.22 -0.04 1.64 1.44 1swrB1 LEU 56 HG -0.01 -0.05 -0.28 -0.04 1.64 1.25 1swrB1 LEU 56 HD13 -0.11 -0.01 -0.54 -0.04 0.93 0.22 1swrB1 LEU 56 HD23 -0.02 -0.02 -0.48 -0.04 0.89 0.33 1swrB1 THR 57 H 0.14 0.48 0.38 -0.55 8.28 8.73 1swrB1 THR 57 HA 0.07 0.27 0.75 -0.75 4.39 4.72 1swrB1 THR 57 HB 0.04 0.01 -0.06 -0.04 4.32 4.27 1swrB1 THR 57 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.21 1swrB1 GLY 58 H 0.11 0.62 0.45 -0.55 8.43 9.06 1swrB1 GLY 58 HA2 0.17 0.05 0.64 -0.51 4.01 4.36 1swrB1 GLY 58 HA3 0.28 0.20 0.74 -0.51 4.01 4.72 1swrB1 ARG 59 H 0.19 0.60 0.45 -0.55 8.46 9.14 1swrB1 ARG 59 HA 0.15 0.33 1.06 -0.75 4.34 5.12 1swrB1 ARG 59 HB2 0.08 -0.08 0.01 -0.04 1.90 1.87 1swrB1 ARG 59 HB3 0.04 0.07 0.12 -0.04 1.80 1.99 1swrB1 ARG 59 HG2 0.08 -0.13 -0.56 -0.04 1.67 1.01 1swrB1 ARG 59 HG3 0.05 -0.04 -0.09 -0.04 1.67 1.55 1swrB1 ARG 59 HD2 0.05 0.09 0.07 -0.04 3.22 3.40 1swrB1 ARG 59 HD3 0.04 -0.06 -0.05 -0.04 3.22 3.10 1swrB1 TYR 60 H 0.06 0.64 0.36 -0.55 8.29 8.80 1swrB1 TYR 60 HA 0.06 0.18 0.83 -0.75 4.56 4.87 1swrB1 TYR 60 HB2 0.04 0.08 0.07 -0.04 3.06 3.20 1swrB1 TYR 60 HB3 0.04 -0.06 -0.19 -0.04 2.98 2.73 1swrB1 TYR 60 HD2 -0.00 0.07 -0.31 -0.04 7.15 6.87 1swrB1 TYR 60 HE2 -0.03 0.03 -0.13 -0.04 6.85 6.68 1swrB1 ASP 61 H 0.13 0.54 0.21 -0.55 8.40 8.73 1swrB1 ASP 61 HA -0.11 0.04 0.61 -0.75 4.63 4.42 1swrB1 ASP 61 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 1swrB1 ASP 61 HB3 0.07 -0.02 0.25 -0.04 2.70 2.97 1swrB1 SER 62 H -0.28 0.21 0.23 -0.55 8.46 8.07 1swrB1 SER 62 HA -0.32 0.10 0.42 -0.75 4.49 3.93 1swrB1 SER 62 HB2 -0.13 0.05 0.12 -0.04 3.95 3.95 1swrB1 SER 62 HB3 -0.46 -0.04 0.02 -0.04 3.93 3.41 1swrB1 ALA 63 H -0.05 -0.03 -0.49 -0.55 8.40 7.27 1swrB1 ALA 63 HA 0.02 0.24 0.74 -0.75 4.34 4.58 1swrB1 ALA 63 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.36 1swrB1 PRO 64 HA 0.05 -0.02 0.51 -0.51 4.44 4.47 1swrB1 PRO 64 HB2 0.09 0.16 -0.02 -0.04 2.28 2.46 1swrB1 PRO 64 HB3 0.10 -0.05 0.10 -0.04 2.02 2.13 1swrB1 PRO 64 HG2 0.08 0.06 -0.00 -0.04 2.03 2.13 1swrB1 PRO 64 HG3 0.12 0.02 0.01 -0.04 2.03 2.14 1swrB1 PRO 64 HD2 0.06 0.12 0.03 -0.04 3.68 3.85 1swrB1 PRO 64 HD3 0.08 0.24 -0.22 -0.04 3.65 3.71 1swrB1 ALA 65 H 0.04 0.06 0.17 -0.55 8.40 8.13 1swrB1 ALA 65 HA 0.03 0.11 0.45 -0.75 4.34 4.17 1swrB1 ALA 65 HB3 0.03 -0.03 0.15 -0.04 1.41 1.52 1swrB1 THR 66 H 0.03 0.12 0.17 -0.55 8.28 8.05 1swrB1 THR 66 HA 0.04 0.28 0.90 -0.75 4.39 4.85 1swrB1 THR 66 HB 0.03 0.01 0.18 -0.04 4.32 4.50 1swrB1 THR 66 HG23 0.03 0.04 -0.12 -0.04 1.22 1.13 1swrB1 ASP 67 H 0.03 0.04 -0.05 -0.55 8.40 7.87 1swrB1 ASP 67 HA 0.02 0.21 0.67 -0.75 4.63 4.77 1swrB1 ASP 67 HB2 0.02 0.07 0.15 -0.04 2.71 2.90 1swrB1 ASP 67 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 1swrB1 GLY 68 H 0.03 0.11 -0.57 -0.55 8.43 7.45 1swrB1 GLY 68 HA2 0.03 0.06 0.20 -0.51 4.01 3.80 1swrB1 GLY 68 HA3 0.02 0.15 0.58 -0.51 4.01 4.25 1swrB1 SER 69 H 0.03 -0.14 -0.32 -0.55 8.46 7.48 1swrB1 SER 69 HA 0.03 0.05 0.47 -0.75 4.49 4.28 1swrB1 SER 69 HB2 0.04 -0.14 0.03 -0.04 3.95 3.83 1swrB1 SER 69 HB3 0.04 0.13 0.05 -0.04 3.93 4.11 1swrB1 GLY 70 H 0.04 0.02 0.12 -0.55 8.43 8.06 1swrB1 GLY 70 HA2 0.06 0.20 0.70 -0.51 4.01 4.47 1swrB1 GLY 70 HA3 0.05 -0.01 0.32 -0.51 4.01 3.87 1swrB1 THR 71 H 0.17 0.63 0.30 -0.55 8.28 8.84 1swrB1 THR 71 HA 0.13 0.10 0.87 -0.75 4.39 4.73 1swrB1 THR 71 HB 0.30 -0.10 0.26 -0.04 4.32 4.74 1swrB1 THR 71 HG23 0.22 0.03 -0.03 -0.04 1.22 1.40 1swrB1 ALA 72 H 0.10 0.13 0.21 -0.55 8.40 8.30 1swrB1 ALA 72 HA 0.10 0.23 0.67 -0.75 4.34 4.58 1swrB1 ALA 72 HB3 0.07 -0.01 0.13 -0.04 1.41 1.56 1swrB1 LEU 73 H 0.13 0.64 0.49 -0.55 8.37 9.08 1swrB1 LEU 73 HA 0.19 0.18 0.86 -0.75 4.35 4.82 1swrB1 LEU 73 HB2 0.27 -0.00 0.08 -0.04 1.64 1.94 1swrB1 LEU 73 HB3 0.22 0.01 0.02 -0.04 1.64 1.85 1swrB1 LEU 73 HG 0.16 0.05 -0.16 -0.04 1.64 1.65 1swrB1 LEU 73 HD13 0.27 0.00 -0.39 -0.04 0.93 0.77 1swrB1 LEU 73 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.70 1swrB1 GLY 74 H 0.25 0.58 0.41 -0.55 8.43 9.13 1swrB1 GLY 74 HA2 0.06 0.28 0.81 -0.51 4.01 4.65 1swrB1 GLY 74 HA3 0.09 0.00 0.42 -0.51 4.01 4.02 1swrB1 TRP 75 H -0.14 0.52 0.39 -0.55 7.97 8.20 1swrB1 TRP 75 HA 0.06 0.18 0.73 -0.75 4.62 4.84 1swrB1 TRP 75 HB2 0.03 0.04 -0.18 -0.04 3.23 3.08 1swrB1 TRP 75 HB3 0.03 0.02 -0.25 -0.04 3.23 3.00 1swrB1 TRP 75 HD1 -0.16 0.07 -0.43 -0.04 7.22 6.66 1swrB1 TRP 75 HE1 -2.08 -0.02 -0.27 -0.04 10.20 7.80 1swrB1 TRP 75 HE3 -0.06 -0.03 -0.42 -0.04 7.59 7.04 1swrB1 TRP 75 HZ2 -2.28 -0.03 -0.25 -0.04 7.44 4.84 1swrB1 TRP 75 HZ3 -0.27 0.01 -0.33 -0.04 7.13 6.51 1swrB1 TRP 75 HH2 -1.26 0.00 -0.28 -0.04 7.19 5.62 1swrB1 THR 76 H 0.28 0.62 0.41 -0.55 8.28 9.04 1swrB1 THR 76 HA 0.08 0.33 1.14 -0.75 4.39 5.19 1swrB1 THR 76 HB 0.07 0.00 0.17 -0.04 4.32 4.52 1swrB1 THR 76 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 1swrB1 VAL 77 H 0.01 0.67 0.35 -0.55 8.24 8.73 1swrB1 VAL 77 HA -0.16 0.28 0.79 -0.75 4.13 4.27 1swrB1 VAL 77 HB -0.51 -0.09 0.08 -0.04 2.12 1.56 1swrB1 VAL 77 HG13 -1.61 0.01 -0.28 -0.04 0.97 -0.95 1swrB1 VAL 77 HG23 -0.05 0.02 -0.22 -0.04 0.95 0.66 1swrB1 ALA 78 H -0.18 0.24 0.17 -0.55 8.40 8.10 1swrB1 ALA 78 HA -0.14 0.17 0.98 -0.75 4.34 4.59 1swrB1 ALA 78 HB3 -0.02 0.01 0.17 -0.04 1.41 1.53 1swrB1 TRP 79 H 0.08 0.76 0.28 -0.55 7.97 8.54 1swrB1 TRP 79 HA -0.35 0.16 0.41 -0.75 4.62 4.08 1swrB1 TRP 79 HB2 -0.12 -0.10 0.18 -0.04 3.23 3.15 1swrB1 TRP 79 HB3 -0.27 0.08 0.16 -0.04 3.23 3.16 1swrB1 TRP 79 HD1 -0.13 -0.02 -0.53 -0.04 7.22 6.50 1swrB1 TRP 79 HE1 -0.26 -0.05 -0.12 -0.04 10.20 9.73 1swrB1 TRP 79 HE3 -1.45 0.03 -0.12 -0.04 7.59 6.01 1swrB1 TRP 79 HZ2 -0.04 -0.03 -0.15 -0.04 7.44 7.18 1swrB1 TRP 79 HZ3 -0.07 -0.00 -0.15 -0.04 7.13 6.86 1swrB1 TRP 79 HH2 0.14 -0.06 -0.20 -0.04 7.19 7.03 1swrB1 LYS 80 H 0.20 0.70 -0.06 -0.55 8.42 8.71 1swrB1 LYS 80 HA 0.27 0.31 1.17 -0.75 4.32 5.31 1swrB1 LYS 80 HB2 0.08 -0.10 0.08 -0.04 1.87 1.88 1swrB1 LYS 80 HB3 0.09 -0.04 0.05 -0.04 1.79 1.85 1swrB1 LYS 80 HG2 0.05 -0.02 -0.23 -0.04 1.46 1.22 1swrB1 LYS 80 HG3 0.06 0.14 0.08 -0.04 1.46 1.70 1swrB1 LYS 80 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1swrB1 LYS 80 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.64 1swrB1 LYS 80 HE2 0.02 0.07 -0.05 -0.04 2.99 3.00 1swrB1 LYS 80 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1swrB1 ASN 81 H 0.12 0.55 0.36 -0.55 8.53 9.01 1swrB1 ASN 81 HA -0.07 0.13 0.64 -0.75 4.76 4.72 1swrB1 ASN 81 HB2 -0.25 -0.05 0.35 -0.04 2.88 2.88 1swrB1 ASN 81 HB3 -0.54 0.13 0.06 -0.04 2.79 2.40 1swrB1 ASN 81 HD21 -0.19 0.29 0.03 -0.04 7.03 7.11 1swrB1 ASN 81 HD22 -0.99 0.27 -0.12 -0.04 7.74 6.86 1swrB1 ASN 82 H -0.32 0.19 0.22 -0.55 8.53 8.07 1swrB1 ASN 82 HA -0.20 0.13 0.45 -0.75 4.76 4.38 1swrB1 ASN 82 HB2 -0.83 -0.02 0.16 -0.04 2.88 2.15 1swrB1 ASN 82 HB3 -0.60 0.04 0.05 -0.04 2.79 2.24 1swrB1 ASN 82 HD21 -0.12 0.01 0.04 -0.04 7.03 6.92 1swrB1 ASN 82 HD22 -0.24 0.00 0.05 -0.04 7.74 7.52 1swrB1 TYR 83 H -0.13 -0.01 -0.23 -0.55 8.29 7.36 1swrB1 TYR 83 HA 0.00 0.26 0.88 -0.75 4.56 4.95 1swrB1 TYR 83 HB2 0.01 0.03 -0.09 -0.04 3.06 2.96 1swrB1 TYR 83 HB3 0.01 0.02 0.01 -0.04 2.98 2.98 1swrB1 TYR 83 HD2 -0.05 0.08 -0.03 -0.04 7.15 7.11 1swrB1 TYR 83 HE2 -0.04 0.01 0.01 -0.04 6.85 6.79 1swrB1 ARG 84 H 0.11 0.08 -0.02 -0.55 8.46 8.08 1swrB1 ARG 84 HA 0.09 0.16 0.66 -0.75 4.34 4.50 1swrB1 ARG 84 HB2 0.16 0.08 -0.37 -0.04 1.90 1.72 1swrB1 ARG 84 HB3 0.25 -0.05 -0.12 -0.04 1.80 1.84 1swrB1 ARG 84 HG2 0.10 -0.00 -0.25 -0.04 1.67 1.48 1swrB1 ARG 84 HG3 0.08 0.04 -0.03 -0.04 1.67 1.72 1swrB1 ARG 84 HD2 0.16 -0.01 -0.43 -0.04 3.22 2.90 1swrB1 ARG 84 HD3 0.06 -0.00 -0.33 -0.04 3.22 2.90 1swrB1 ASN 85 H 0.01 0.26 0.11 -0.55 8.53 8.37 1swrB1 ASN 85 HA 0.07 0.31 1.02 -0.75 4.76 5.41 1swrB1 ASN 85 HB2 -0.02 0.06 -0.03 -0.04 2.88 2.86 1swrB1 ASN 85 HB3 -0.20 0.02 0.15 -0.04 2.79 2.72 1swrB1 ASN 85 HD21 0.13 -0.01 -0.00 -0.04 7.03 7.11 1swrB1 ASN 85 HD22 0.04 0.04 0.00 -0.04 7.74 7.78 1swrB1 ALA 86 H 0.08 0.63 0.27 -0.55 8.40 8.83 1swrB1 ALA 86 HA -0.04 0.13 0.62 -0.75 4.34 4.30 1swrB1 ALA 86 HB3 -0.00 0.07 0.15 -0.04 1.41 1.59 1swrB1 HIS 87 H -0.20 0.04 -0.23 -0.55 8.41 7.48 1swrB1 HIS 87 HA 0.07 -0.01 0.32 -0.75 4.63 4.26 1swrB1 HIS 87 HB2 0.04 0.20 0.11 -0.04 3.26 3.57 1swrB1 HIS 87 HB3 0.04 -0.05 0.23 -0.04 3.20 3.37 1swrB1 HIS 87 HD2 0.05 -0.03 0.02 -0.04 6.97 6.96 1swrB1 HIS 87 HE1 0.04 -0.00 -0.00 -0.04 7.75 7.73 1swrB1 SER 88 H 0.17 0.11 0.07 -0.55 8.46 8.26 1swrB1 SER 88 HA 0.11 0.21 0.85 -0.75 4.49 4.91 1swrB1 SER 88 HB2 0.09 0.04 -0.04 -0.04 3.95 3.99 1swrB1 SER 88 HB3 0.05 0.13 -0.12 -0.04 3.93 3.95 1swrB1 ALA 89 H 0.11 0.79 0.40 -0.55 8.40 9.16 1swrB1 ALA 89 HA 0.05 0.19 1.09 -0.75 4.34 4.92 1swrB1 ALA 89 HB3 0.00 -0.01 0.00 -0.04 1.41 1.37 1swrB1 THR 90 H -0.06 0.72 0.42 -0.55 8.28 8.81 1swrB1 THR 90 HA -0.17 0.40 1.30 -0.75 4.39 5.17 1swrB1 THR 90 HB -0.08 -0.03 0.06 -0.04 4.32 4.23 1swrB1 THR 90 HG23 -1.67 -0.02 -0.30 -0.04 1.22 -0.81 1swrB1 THR 91 H -0.27 0.61 0.41 -0.55 8.28 8.48 1swrB1 THR 91 HA -0.13 0.32 1.35 -0.75 4.39 5.17 1swrB1 THR 91 HB -0.08 0.07 0.06 -0.04 4.32 4.33 1swrB1 THR 91 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 1swrB1 TRP 92 H -0.20 0.64 0.33 -0.55 7.97 8.20 1swrB1 TRP 92 HA -0.23 0.25 1.18 -0.75 4.62 5.07 1swrB1 TRP 92 HB2 -2.49 -0.05 0.03 -0.04 3.23 0.68 1swrB1 TRP 92 HB3 -0.93 0.02 -0.16 -0.04 3.23 2.12 1swrB1 TRP 92 HD1 0.18 -0.01 -0.24 -0.04 7.22 7.10 1swrB1 TRP 92 HE1 0.09 -0.05 -0.23 -0.04 10.20 9.97 1swrB1 TRP 92 HE3 -1.11 0.18 -0.17 -0.04 7.59 6.45 1swrB1 TRP 92 HZ2 -0.36 -0.03 -0.21 -0.04 7.44 6.80 1swrB1 TRP 92 HZ3 -0.30 0.01 -0.20 -0.04 7.13 6.60 1swrB1 TRP 92 HH2 -0.32 0.01 -0.18 -0.04 7.19 6.66 1swrB1 SER 93 H -0.01 0.82 0.43 -0.55 8.46 9.15 1swrB1 SER 93 HA -0.02 0.26 1.14 -0.75 4.49 5.12 1swrB1 SER 93 HB2 -0.03 -0.02 -0.05 -0.04 3.95 3.81 1swrB1 SER 93 HB3 -0.02 -0.01 0.16 -0.04 3.93 4.02 1swrB1 GLY 94 H 0.07 0.60 0.34 -0.55 8.43 8.89 1swrB1 GLY 94 HA2 0.06 0.00 0.51 -0.51 4.01 4.08 1swrB1 GLY 94 HA3 0.10 0.31 0.74 -0.51 4.01 4.65 1swrB1 GLN 95 H 0.10 0.52 0.36 -0.55 8.47 8.91 1swrB1 GLN 95 HA 0.13 0.28 1.01 -0.75 4.36 5.03 1swrB1 GLN 95 HB2 0.09 -0.03 -0.22 -0.04 2.15 1.94 1swrB1 GLN 95 HB3 0.08 0.01 -0.30 -0.04 2.02 1.78 1swrB1 GLN 95 HG2 0.06 -0.03 -0.05 -0.04 2.40 2.34 1swrB1 GLN 95 HG3 0.06 -0.01 -0.06 -0.04 2.39 2.34 1swrB1 GLN 95 HE21 0.03 -0.00 -0.05 -0.04 6.97 6.91 1swrB1 GLN 95 HE22 0.04 0.01 -0.06 -0.04 7.69 7.63 1swrB1 TYR 96 H 0.21 0.67 0.32 -0.55 8.29 8.94 1swrB1 TYR 96 HA -0.04 0.16 0.86 -0.75 4.56 4.79 1swrB1 TYR 96 HB2 -0.08 -0.01 0.03 -0.04 3.06 2.96 1swrB1 TYR 96 HB3 0.02 -0.00 0.21 -0.04 2.98 3.17 1swrB1 TYR 96 HD2 -0.05 -0.03 -0.14 -0.04 7.15 6.88 1swrB1 TYR 96 HE2 0.35 0.09 -0.18 -0.04 6.85 7.06 1swrB1 VAL 97 H -0.26 0.92 0.39 -0.55 8.24 8.74 1swrB1 VAL 97 HA -0.16 0.09 0.91 -0.75 4.13 4.21 1swrB1 VAL 97 HB -0.06 0.01 0.24 -0.04 2.12 2.26 1swrB1 VAL 97 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 1swrB1 VAL 97 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.82 1swrB1 GLY 98 H -0.33 0.13 0.01 -0.55 8.43 7.70 1swrB1 GLY 98 HA2 -0.24 0.09 0.56 -0.51 4.01 3.91 1swrB1 GLY 98 HA3 -0.09 0.02 0.29 -0.51 4.01 3.73 1swrB1 GLY 99 H 0.05 0.18 0.08 -0.55 8.43 8.19 1swrB1 GLY 99 HA2 0.03 0.01 0.22 -0.51 4.01 3.76 1swrB1 GLY 99 HA3 0.01 0.21 0.85 -0.51 4.01 4.57 1swrB1 ALA 100 H 0.02 0.12 0.05 -0.55 8.40 8.05 1swrB1 ALA 100 HA 0.02 0.05 0.39 -0.75 4.34 4.04 1swrB1 ALA 100 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1swrB1 GLU 101 H 0.03 0.10 -0.13 -0.55 8.60 8.05 1swrB1 GLU 101 HA 0.05 0.09 0.64 -0.75 4.29 4.31 1swrB1 GLU 101 HB2 0.04 -0.08 0.08 -0.04 2.09 2.09 1swrB1 GLU 101 HB3 0.06 0.05 0.03 -0.04 1.99 2.08 1swrB1 GLU 101 HG2 0.04 0.01 -0.02 -0.04 2.34 2.33 1swrB1 GLU 101 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.29 1swrB1 ALA 102 H 0.08 0.15 0.06 -0.55 8.40 8.15 1swrB1 ALA 102 HA 0.03 0.26 0.75 -0.75 4.34 4.61 1swrB1 ALA 102 HB3 0.23 -0.02 0.07 -0.04 1.41 1.64 1swrB1 ARG 103 H -0.01 0.82 0.38 -0.55 8.46 9.09 1swrB1 ARG 103 HA 0.44 0.18 0.53 -0.75 4.34 4.74 1swrB1 ARG 103 HB2 0.20 0.07 0.14 -0.04 1.90 2.27 1swrB1 ARG 103 HB3 0.15 0.03 -0.35 -0.04 1.80 1.59 1swrB1 ARG 103 HG2 0.06 -0.09 -0.28 -0.04 1.67 1.32 1swrB1 ARG 103 HG3 0.11 -0.07 -0.14 -0.04 1.67 1.52 1swrB1 ARG 103 HD2 0.04 0.17 -0.06 -0.04 3.22 3.33 1swrB1 ARG 103 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.11 1swrB1 ILE 104 H 0.11 0.53 0.23 -0.55 8.25 8.57 1swrB1 ILE 104 HA -0.01 0.24 1.01 -0.75 4.18 4.66 1swrB1 ILE 104 HB -0.13 -0.09 0.06 -0.04 1.89 1.68 1swrB1 ILE 104 HG12 -0.28 -0.01 -0.13 -0.04 1.49 1.04 1swrB1 ILE 104 HG13 -1.39 0.00 -0.29 -0.04 1.21 -0.52 1swrB1 ILE 104 HG23 0.09 -0.01 -0.37 -0.04 0.93 0.61 1swrB1 ILE 104 HD13 -1.04 0.01 -0.19 -0.04 0.88 -0.39 1swrB1 ASN 105 H 0.10 0.61 0.24 -0.55 8.53 8.93 1swrB1 ASN 105 HA 0.20 0.14 1.06 -0.75 4.76 5.41 1swrB1 ASN 105 HB2 0.08 -0.01 0.20 -0.04 2.88 3.11 1swrB1 ASN 105 HB3 0.09 0.02 0.04 -0.04 2.79 2.91 1swrB1 ASN 105 HD21 0.05 0.02 -0.04 -0.04 7.03 7.02 1swrB1 ASN 105 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 1swrB1 THR 106 H 0.27 0.55 0.31 -0.55 8.28 8.87 1swrB1 THR 106 HA 0.15 0.28 1.17 -0.75 4.39 5.23 1swrB1 THR 106 HB 0.26 0.06 -0.09 -0.04 4.32 4.51 1swrB1 THR 106 HG23 0.23 -0.01 -0.51 -0.04 1.22 0.89 1swrB1 GLN 107 H 0.07 0.79 0.49 -0.55 8.47 9.27 1swrB1 GLN 107 HA -0.05 0.16 0.96 -0.75 4.36 4.68 1swrB1 GLN 107 HB2 -0.05 -0.02 0.21 -0.04 2.15 2.25 1swrB1 GLN 107 HB3 -0.15 0.07 0.27 -0.04 2.02 2.17 1swrB1 GLN 107 HG2 -0.00 0.06 0.18 -0.04 2.40 2.60 1swrB1 GLN 107 HG3 0.00 -0.06 -0.18 -0.04 2.39 2.11 1swrB1 GLN 107 HE21 -0.11 -0.03 -0.01 -0.04 6.97 6.78 1swrB1 GLN 107 HE22 -0.12 0.06 -0.01 -0.04 7.69 7.57 1swrB1 TRP 108 H -0.64 0.62 0.32 -0.55 7.97 7.72 1swrB1 TRP 108 HA -0.35 0.31 1.09 -0.75 4.62 4.92 1swrB1 TRP 108 HB2 -0.95 0.04 -0.03 -0.04 3.23 2.25 1swrB1 TRP 108 HB3 -1.00 -0.05 -0.15 -0.04 3.23 1.99 1swrB1 TRP 108 HD1 0.03 -0.06 -0.40 -0.04 7.22 6.76 1swrB1 TRP 108 HE1 -0.06 0.06 -0.41 -0.04 10.20 9.76 1swrB1 TRP 108 HE3 -0.32 0.06 -0.60 -0.04 7.59 6.69 1swrB1 TRP 108 HZ2 -0.12 0.03 -0.14 -0.04 7.44 7.17 1swrB1 TRP 108 HZ3 -0.16 -0.00 -0.33 -0.04 7.13 6.60 1swrB1 TRP 108 HH2 -0.12 0.05 -0.21 -0.04 7.19 6.87 1swrB1 LEU 109 H -0.06 0.55 0.38 -0.55 8.37 8.69 1swrB1 LEU 109 HA 0.04 0.37 0.96 -0.75 4.35 4.97 1swrB1 LEU 109 HB2 -0.05 -0.07 0.17 -0.04 1.64 1.65 1swrB1 LEU 109 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 1swrB1 LEU 109 HG -0.08 -0.06 -0.24 -0.04 1.64 1.22 1swrB1 LEU 109 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.80 1swrB1 LEU 109 HD23 -0.08 0.03 0.01 -0.04 0.89 0.80 1swrB1 LEU 110 H 0.21 0.71 0.25 -0.55 8.37 9.00 1swrB1 LEU 110 HA -0.03 0.29 1.13 -0.75 4.35 4.98 1swrB1 LEU 110 HB2 -0.26 -0.05 -0.10 -0.04 1.64 1.19 1swrB1 LEU 110 HB3 0.20 -0.03 0.08 -0.04 1.64 1.85 1swrB1 LEU 110 HG -0.03 -0.00 -0.09 -0.04 1.64 1.48 1swrB1 LEU 110 HD13 -0.07 0.03 -0.26 -0.04 0.93 0.59 1swrB1 LEU 110 HD23 -0.32 -0.01 -0.11 -0.04 0.89 0.40 1swrB1 THR 111 H 0.01 0.71 0.40 -0.55 8.28 8.86 1swrB1 THR 111 HA 0.02 0.34 1.18 -0.75 4.39 5.18 1swrB1 THR 111 HB 0.01 -0.05 0.16 -0.04 4.32 4.40 1swrB1 THR 111 HG23 0.01 -0.00 -0.15 -0.04 1.22 1.04 1swrB1 SER 112 H 0.02 0.71 0.37 -0.55 8.46 9.01 1swrB1 SER 112 HA 0.05 0.11 1.23 -0.75 4.49 5.13 1swrB1 SER 112 HB2 0.02 -0.02 0.01 -0.04 3.95 3.92 1swrB1 SER 112 HB3 0.04 0.13 0.12 -0.04 3.93 4.18 1swrB1 GLY 113 H 0.08 0.69 0.32 -0.55 8.43 8.98 1swrB1 GLY 113 HA2 0.02 -0.02 0.60 -0.51 4.01 4.10 1swrB1 GLY 113 HA3 0.03 -0.02 0.37 -0.51 4.01 3.88 1swrB1 THR 114 H 0.01 0.18 0.25 -0.55 8.28 8.17 1swrB1 THR 114 HA 0.00 0.15 0.83 -0.75 4.39 4.61 1swrB1 THR 114 HB 0.00 -0.09 -0.04 -0.04 4.32 4.15 1swrB1 THR 114 HG23 0.01 0.12 -0.25 -0.04 1.22 1.06 1swrB1 THR 115 H -0.00 0.13 0.12 -0.55 8.28 7.97 1swrB1 THR 115 HA -0.01 0.20 0.77 -0.75 4.39 4.60 1swrB1 THR 115 HB -0.01 -0.05 0.18 -0.04 4.32 4.40 1swrB1 THR 115 HG23 -0.01 0.05 0.04 -0.04 1.22 1.25 1swrB1 GLU 116 H -0.00 0.21 0.16 -0.55 8.60 8.41 1swrB1 GLU 116 HA -0.00 0.11 0.37 -0.75 4.29 4.02 1swrB1 GLU 116 HB2 -0.00 0.06 -0.02 -0.04 2.09 2.09 1swrB1 GLU 116 HB3 -0.00 0.07 0.13 -0.04 1.99 2.14 1swrB1 GLU 116 HG2 -0.00 0.07 0.06 -0.04 2.34 2.43 1swrB1 GLU 116 HG3 -0.00 -0.00 0.15 -0.04 2.34 2.44 1swrB1 ALA 117 H -0.00 0.07 -0.18 -0.55 8.40 7.74 1swrB1 ALA 117 HA -0.00 0.10 0.35 -0.75 4.34 4.03 1swrB1 ALA 117 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1swrB1 ASN 118 H -0.00 0.41 -0.58 -0.55 8.53 7.81 1swrB1 ASN 118 HA -0.00 0.23 0.88 -0.75 4.76 5.12 1swrB1 ASN 118 HB2 -0.00 0.02 -0.00 -0.04 2.88 2.86 1swrB1 ASN 118 HB3 0.00 0.05 0.05 -0.04 2.79 2.85 1swrB1 ASN 118 HD21 -0.00 0.03 -0.05 -0.04 7.03 6.97 1swrB1 ASN 118 HD22 -0.00 -0.09 0.01 -0.04 7.74 7.62 1swrB1 ALA 119 H -0.00 0.30 -0.12 -0.55 8.40 8.03 1swrB1 ALA 119 HA -0.00 0.07 0.23 -0.75 4.34 3.89 1swrB1 ALA 119 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1swrB1 ALA 120 H -0.00 0.14 -0.39 -0.55 8.40 7.60 1swrB1 ALA 120 HA -0.01 0.04 0.34 -0.75 4.34 3.96 1swrB1 ALA 120 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1swrB1 LYS 121 H -0.00 0.49 -0.42 -0.55 8.42 7.93 1swrB1 LYS 121 HA -0.01 0.18 0.85 -0.75 4.32 4.59 1swrB1 LYS 121 HB2 -0.00 0.07 0.12 -0.04 1.87 2.01 1swrB1 LYS 121 HB3 -0.00 -0.02 0.18 -0.04 1.79 1.91 1swrB1 LYS 121 HG2 -0.01 0.06 -0.21 -0.04 1.46 1.27 1swrB1 LYS 121 HG3 -0.00 -0.04 -0.08 -0.04 1.46 1.30 1swrB1 LYS 121 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1swrB1 LYS 121 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1swrB1 LYS 121 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1swrB1 LYS 121 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1swrB1 SER 122 H -0.00 0.42 -0.25 -0.55 8.46 8.08 1swrB1 SER 122 HA 0.00 0.09 0.46 -0.75 4.49 4.29 1swrB1 SER 122 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 1swrB1 SER 122 HB3 0.00 -0.07 0.14 -0.04 3.93 3.97 1swrB1 THR 123 H -0.00 0.16 -0.15 -0.55 8.28 7.74 1swrB1 THR 123 HA 0.01 0.37 1.13 -0.75 4.39 5.15 1swrB1 THR 123 HB -0.01 -0.00 0.08 -0.04 4.32 4.34 1swrB1 THR 123 HG23 -0.01 0.00 -0.20 -0.04 1.22 0.97 1swrB1 LEU 124 H 0.06 0.65 0.39 -0.55 8.37 8.92 1swrB1 LEU 124 HA 0.00 0.15 0.86 -0.75 4.35 4.60 1swrB1 LEU 124 HB2 0.21 -0.02 0.17 -0.04 1.64 1.96 1swrB1 LEU 124 HB3 0.25 0.00 0.01 -0.04 1.64 1.85 1swrB1 LEU 124 HG 0.04 0.05 -0.07 -0.04 1.64 1.62 1swrB1 LEU 124 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1swrB1 LEU 124 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 1swrB1 VAL 125 H -0.17 0.23 0.24 -0.55 8.24 8.00 1swrB1 VAL 125 HA -0.47 0.34 1.11 -0.75 4.13 4.35 1swrB1 VAL 125 HB -0.18 0.00 -0.01 -0.04 2.12 1.89 1swrB1 VAL 125 HG13 -0.18 -0.01 0.02 -0.04 0.97 0.76 1swrB1 VAL 125 HG23 -0.31 0.05 0.09 -0.04 0.95 0.74 1swrB1 GLY 126 H -1.37 0.53 0.37 -0.55 8.43 7.42 1swrB1 GLY 126 HA2 -0.62 0.14 0.63 -0.51 4.01 3.65 1swrB1 GLY 126 HA3 -1.74 0.01 0.26 -0.51 4.01 2.03 1swrB1 HIS 127 H -0.66 0.28 0.19 -0.55 8.41 7.68 1swrB1 HIS 127 HA -0.11 0.16 0.92 -0.75 4.63 4.84 1swrB1 HIS 127 HB2 0.01 0.07 0.08 -0.04 3.26 3.38 1swrB1 HIS 127 HB3 -0.11 0.04 0.09 -0.04 3.20 3.18 1swrB1 HIS 127 HD2 0.03 -0.01 -0.07 -0.04 6.97 6.88 1swrB1 HIS 127 HE1 -0.06 0.03 0.04 -0.04 7.75 7.71 1swrB1 ASP 128 H 0.43 0.31 0.07 -0.55 8.40 8.66 1swrB1 ASP 128 HA 0.17 0.16 0.94 -0.75 4.63 5.15 1swrB1 ASP 128 HB2 0.70 0.01 -0.09 -0.04 2.71 3.29 1swrB1 ASP 128 HB3 -0.17 -0.02 -0.14 -0.04 2.70 2.34 1swrB1 THR 129 H 0.00 0.07 0.20 -0.55 8.28 8.00 1swrB1 THR 129 HA 0.20 0.31 1.16 -0.75 4.39 5.30 1swrB1 THR 129 HB 0.09 -0.06 0.16 -0.04 4.32 4.47 1swrB1 THR 129 HG23 0.14 0.03 -0.09 -0.04 1.22 1.26 1swrB1 PHE 130 H 0.40 0.68 0.31 -0.55 8.34 9.19 1swrB1 PHE 130 HA 0.26 0.38 0.88 -0.75 4.62 5.39 1swrB1 PHE 130 HB2 -0.01 -0.05 0.07 -0.04 3.15 3.13 1swrB1 PHE 130 HB3 0.30 0.05 -0.16 -0.04 3.06 3.21 1swrB1 PHE 130 HD2 0.21 0.12 -0.34 -0.04 7.28 7.23 1swrB1 PHE 130 HE2 0.15 -0.00 -0.29 -0.04 7.38 7.19 1swrB1 PHE 130 HZ 0.01 -0.02 -0.25 -0.04 7.32 7.02 1swrB1 THR 131 H 0.46 0.68 0.41 -0.55 8.28 9.28 1swrB1 THR 131 HA 0.66 0.25 0.77 -0.75 4.39 5.32 1swrB1 THR 131 HB 0.20 -0.12 0.22 -0.04 4.32 4.59 1swrB1 THR 131 HG23 0.21 0.03 -0.14 -0.04 1.22 1.28 1swrB1 LYS 132 H 0.07 0.22 0.18 -0.55 8.42 8.33 1swrB1 LYS 132 HA -0.24 0.29 0.79 -0.75 4.32 4.41 1swrB1 LYS 132 HB2 -0.21 -0.04 0.10 -0.04 1.87 1.68 1swrB1 LYS 132 HB3 -0.37 0.03 0.19 -0.04 1.79 1.60 1swrB1 LYS 132 HG2 -1.87 -0.08 -0.16 -0.04 1.46 -0.68 1swrB1 LYS 132 HG3 -0.61 -0.01 0.02 -0.04 1.46 0.82 1swrB1 LYS 132 HD2 -0.58 -0.05 0.03 -0.04 1.69 1.04 1swrB1 LYS 132 HD3 -1.50 0.02 -0.13 -0.04 1.68 0.03 1swrB1 LYS 132 HE2 -0.91 -0.00 -0.08 -0.04 2.99 1.95 1swrB1 LYS 132 HE3 -0.32 -0.08 -0.01 -0.04 2.99 2.54 1swrB1 VAL 133 H 0.13 -0.00 -0.27 -0.55 8.24 7.54 1swrB1 VAL 133 HA 0.04 0.30 0.61 -0.75 4.13 4.32 1swrB1 VAL 133 HB 0.01 0.04 -0.02 -0.04 2.12 2.11 1swrB1 VAL 133 HG13 0.06 -0.01 0.03 -0.04 0.97 1.01 1swrB1 VAL 133 HG23 0.01 0.01 0.01 -0.04 0.95 0.94