============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 29 0.840 3.211 8.454 -1.611 -99.200 -91.000 TRP 34 1.040 -2.444 1.413 1.607 -99.200 -91.000 TRP6 34 1.020 -3.817 0.091 0.217 -99.200 -91.000 PHE 38 1.000 -11.660 -0.800 -7.156 -99.200 -91.000 TYR 40 0.840 -14.416 4.427 -1.008 -99.200 -91.000 PHE 45 1.000 2.153 3.668 2.324 -99.200 -91.000 TYR 49 0.840 8.996 2.105 1.793 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrdA19 GLY 50 HA2 -0.00 0.00 0.18 -0.51 4.01 3.68 2yrdA19 GLY 50 HA3 -0.00 -0.08 0.19 -0.51 4.01 3.60 2yrdA19 SER 51 H -0.00 0.12 0.08 -0.55 8.46 8.11 2yrdA19 SER 51 HA -0.00 -0.01 0.29 -0.75 4.49 4.02 2yrdA19 SER 51 HB2 -0.00 0.26 -0.18 -0.04 3.95 3.99 2yrdA19 SER 51 HB3 -0.00 -0.05 0.24 -0.04 3.93 4.07 2yrdA19 SER 52 H -0.00 0.06 -0.13 -0.55 8.46 7.85 2yrdA19 SER 52 HA -0.00 0.20 0.89 -0.75 4.49 4.82 2yrdA19 SER 52 HB2 -0.00 0.00 -0.06 -0.04 3.95 3.85 2yrdA19 SER 52 HB3 -0.00 0.08 -0.17 -0.04 3.93 3.80 2yrdA19 GLY 53 H -0.00 0.23 0.06 -0.55 8.43 8.17 2yrdA19 GLY 53 HA2 -0.00 0.18 0.92 -0.51 4.01 4.60 2yrdA19 GLY 53 HA3 -0.00 0.04 0.25 -0.51 4.01 3.79 2yrdA19 SER 54 H -0.01 0.20 0.01 -0.55 8.46 8.12 2yrdA19 SER 54 HA -0.01 -0.01 0.40 -0.75 4.49 4.11 2yrdA19 SER 54 HB2 -0.01 0.01 0.16 -0.04 3.95 4.07 2yrdA19 SER 54 HB3 -0.01 0.09 0.00 -0.04 3.93 3.97 2yrdA19 SER 55 H -0.01 0.18 0.33 -0.55 8.46 8.42 2yrdA19 SER 55 HA -0.01 0.06 0.39 -0.75 4.49 4.18 2yrdA19 SER 55 HB2 -0.01 -0.09 0.20 -0.04 3.95 4.01 2yrdA19 SER 55 HB3 -0.01 0.00 0.00 -0.04 3.93 3.88 2yrdA19 GLY 56 H -0.01 -0.02 0.04 -0.55 8.43 7.89 2yrdA19 GLY 56 HA2 -0.01 0.13 0.40 -0.51 4.01 4.02 2yrdA19 GLY 56 HA3 -0.01 -0.12 0.19 -0.51 4.01 3.56 2yrdA19 GLU 57 H -0.01 0.09 0.17 -0.55 8.60 8.31 2yrdA19 GLU 57 HA -0.01 0.23 0.73 -0.75 4.29 4.48 2yrdA19 GLU 57 HB2 -0.00 0.01 0.13 -0.04 2.09 2.18 2yrdA19 GLU 57 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 2yrdA19 GLU 57 HG2 -0.01 0.09 -0.02 -0.04 2.34 2.36 2yrdA19 GLU 57 HG3 -0.01 0.02 0.08 -0.04 2.34 2.40 2yrdA19 PRO 58 HA -0.05 -0.03 0.41 -0.51 4.44 4.26 2yrdA19 PRO 58 HB2 -0.04 -0.01 -0.07 -0.04 2.28 2.12 2yrdA19 PRO 58 HB3 -0.03 0.03 0.07 -0.04 2.02 2.04 2yrdA19 PRO 58 HG2 -0.02 0.00 0.13 -0.04 2.03 2.10 2yrdA19 PRO 58 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 2yrdA19 PRO 58 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 2yrdA19 PRO 58 HD3 -0.02 0.26 0.22 -0.04 3.65 4.07 2yrdA19 VAL 59 H -0.12 0.09 0.15 -0.55 8.24 7.82 2yrdA19 VAL 59 HA -0.11 0.13 0.53 -0.75 4.13 3.93 2yrdA19 VAL 59 HB -0.36 -0.10 0.20 -0.04 2.12 1.82 2yrdA19 VAL 59 HG13 -0.54 0.03 -0.13 -0.04 0.97 0.29 2yrdA19 VAL 59 HG23 -0.19 0.03 0.02 -0.04 0.95 0.77 2yrdA19 LEU 60 H -0.03 0.28 0.18 -0.55 8.37 8.24 2yrdA19 LEU 60 HA -0.02 0.03 0.53 -0.75 4.35 4.13 2yrdA19 LEU 60 HB2 0.03 0.06 -0.04 -0.04 1.64 1.64 2yrdA19 LEU 60 HB3 0.03 -0.02 -0.08 -0.04 1.64 1.54 2yrdA19 LEU 60 HG -0.02 0.16 -0.15 -0.04 1.64 1.59 2yrdA19 LEU 60 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2yrdA19 LEU 60 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.71 2yrdA19 CYS 61 H 0.13 0.06 -0.35 -0.55 8.50 7.79 2yrdA19 CYS 61 HA 0.53 0.11 0.35 -0.75 4.58 4.81 2yrdA19 CYS 61 HB2 0.28 0.27 0.08 -0.04 2.97 3.56 2yrdA19 CYS 61 HB3 0.13 -0.16 0.02 -0.04 2.97 2.92 2yrdA19 SER 62 H 0.11 0.10 0.11 -0.55 8.46 8.24 2yrdA19 SER 62 HA 0.07 0.18 0.39 -0.75 4.49 4.37 2yrdA19 SER 62 HB2 0.03 0.06 0.12 -0.04 3.95 4.13 2yrdA19 SER 62 HB3 -0.01 -0.09 0.09 -0.04 3.93 3.88 2yrdA19 ARG 63 H 0.01 0.03 -0.01 -0.55 8.46 7.94 2yrdA19 ARG 63 HA 0.01 0.06 0.37 -0.75 4.34 4.02 2yrdA19 ARG 63 HB2 -0.00 0.06 0.13 -0.04 1.90 2.05 2yrdA19 ARG 63 HB3 0.02 -0.17 0.11 -0.04 1.80 1.72 2yrdA19 ARG 63 HG2 0.01 -0.16 -0.02 -0.04 1.67 1.46 2yrdA19 ARG 63 HG3 0.00 0.11 0.06 -0.04 1.67 1.80 2yrdA19 ARG 63 HD2 0.01 0.07 0.01 -0.04 3.22 3.26 2yrdA19 ARG 63 HD3 0.02 -0.07 -0.01 -0.04 3.22 3.12 2yrdA19 THR 64 H 0.01 0.13 0.23 -0.55 8.28 8.10 2yrdA19 THR 64 HA 0.02 0.19 0.37 -0.75 4.39 4.21 2yrdA19 THR 64 HB 0.01 0.05 0.01 -0.04 4.32 4.35 2yrdA19 THR 64 HG23 0.01 0.03 0.09 -0.04 1.22 1.31 2yrdA19 THR 65 H 0.01 -0.00 -0.17 -0.55 8.28 7.56 2yrdA19 THR 65 HA -0.00 0.13 0.36 -0.75 4.39 4.12 2yrdA19 THR 65 HB -0.00 0.06 -0.02 -0.04 4.32 4.32 2yrdA19 THR 65 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 2yrdA19 CYS 66 H 0.01 -0.06 -0.52 -0.55 8.50 7.38 2yrdA19 CYS 66 HA -0.01 0.13 0.53 -0.75 4.58 4.47 2yrdA19 CYS 66 HB2 0.03 -0.03 0.06 -0.04 2.97 2.99 2yrdA19 CYS 66 HB3 0.05 -0.04 0.14 -0.04 2.97 3.08 2yrdA19 ARG 67 H 0.05 0.43 -0.03 -0.55 8.46 8.35 2yrdA19 ARG 67 HA 0.06 0.12 0.21 -0.75 4.34 3.97 2yrdA19 ARG 67 HB2 0.01 0.17 -0.31 -0.04 1.90 1.73 2yrdA19 ARG 67 HB3 0.02 -0.09 0.18 -0.04 1.80 1.86 2yrdA19 ARG 67 HG2 0.02 0.08 -0.03 -0.04 1.67 1.70 2yrdA19 ARG 67 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.61 2yrdA19 ARG 67 HD2 0.03 -0.10 -0.01 -0.04 3.22 3.09 2yrdA19 ARG 67 HD3 0.04 0.24 -0.11 -0.04 3.22 3.35 2yrdA19 ALA 68 H 0.11 -0.08 -0.37 -0.55 8.40 7.51 2yrdA19 ALA 68 HA 0.05 0.17 0.64 -0.75 4.34 4.45 2yrdA19 ALA 68 HB3 0.22 -0.01 0.08 -0.04 1.41 1.65 2yrdA19 ALA 69 H 0.03 0.23 0.18 -0.55 8.40 8.29 2yrdA19 ALA 69 HA -0.03 0.03 0.27 -0.75 4.34 3.87 2yrdA19 ALA 69 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 2yrdA19 LEU 70 H -0.16 0.24 0.18 -0.55 8.37 8.08 2yrdA19 LEU 70 HA -0.32 0.01 0.49 -0.75 4.35 3.78 2yrdA19 LEU 70 HB2 -0.47 0.19 0.18 -0.04 1.64 1.50 2yrdA19 LEU 70 HB3 -0.24 -0.11 0.13 -0.04 1.64 1.37 2yrdA19 LEU 70 HG -0.31 0.03 -0.19 -0.04 1.64 1.12 2yrdA19 LEU 70 HD13 -1.05 -0.00 -0.07 -0.04 0.93 -0.23 2yrdA19 LEU 70 HD23 -0.39 -0.02 -0.08 -0.04 0.89 0.36 2yrdA19 ASN 71 H -0.09 0.16 0.25 -0.55 8.53 8.30 2yrdA19 ASN 71 HA -0.04 0.25 0.86 -0.75 4.76 5.08 2yrdA19 ASN 71 HB2 0.00 -0.06 0.08 -0.04 2.88 2.86 2yrdA19 ASN 71 HB3 0.02 0.12 -0.08 -0.04 2.79 2.80 2yrdA19 ASN 71 HD21 0.06 0.31 -0.18 -0.04 7.03 7.18 2yrdA19 ASN 71 HD22 0.13 -0.14 0.02 -0.04 7.74 7.71 2yrdA19 PRO 72 HA 0.00 0.14 0.39 -0.51 4.44 4.46 2yrdA19 PRO 72 HB2 0.01 0.05 0.08 -0.04 2.28 2.38 2yrdA19 PRO 72 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2yrdA19 PRO 72 HG2 0.00 0.03 -0.01 -0.04 2.03 2.01 2yrdA19 PRO 72 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2yrdA19 PRO 72 HD2 -0.00 0.08 0.21 -0.04 3.68 3.92 2yrdA19 PRO 72 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94 2yrdA19 LEU 73 H -0.02 -0.10 -0.78 -0.55 8.37 6.92 2yrdA19 LEU 73 HA -0.02 0.17 0.64 -0.75 4.35 4.39 2yrdA19 LEU 73 HB2 -0.08 -0.08 0.04 -0.04 1.64 1.47 2yrdA19 LEU 73 HB3 -0.12 0.01 -0.04 -0.04 1.64 1.45 2yrdA19 LEU 73 HG -0.02 0.06 -0.05 -0.04 1.64 1.58 2yrdA19 LEU 73 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 2yrdA19 LEU 73 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 2yrdA19 CYS 74 H -0.03 0.02 -0.04 -0.55 8.50 7.91 2yrdA19 CYS 74 HA -0.05 -0.03 0.38 -0.75 4.58 4.12 2yrdA19 CYS 74 HB2 0.13 0.08 0.05 -0.04 2.97 3.19 2yrdA19 CYS 74 HB3 0.26 0.28 -0.09 -0.04 2.97 3.38 2yrdA19 GLN 75 H 0.03 0.19 0.13 -0.55 8.47 8.28 2yrdA19 GLN 75 HA 0.05 0.09 0.43 -0.75 4.36 4.18 2yrdA19 GLN 75 HB2 0.06 -0.09 0.19 -0.04 2.15 2.27 2yrdA19 GLN 75 HB3 0.05 -0.01 -0.01 -0.04 2.02 2.01 2yrdA19 GLN 75 HG2 0.04 0.08 0.03 -0.04 2.40 2.52 2yrdA19 GLN 75 HG3 0.06 0.02 0.05 -0.04 2.39 2.48 2yrdA19 GLN 75 HE21 0.07 -0.04 -0.01 -0.04 6.97 6.95 2yrdA19 GLN 75 HE22 0.04 -0.00 -0.02 -0.04 7.69 7.67 2yrdA19 VAL 76 H 0.06 0.24 0.22 -0.55 8.24 8.21 2yrdA19 VAL 76 HA 0.14 0.11 0.84 -0.75 4.13 4.47 2yrdA19 VAL 76 HB -0.02 -0.02 0.21 -0.04 2.12 2.25 2yrdA19 VAL 76 HG13 -0.70 -0.04 -0.12 -0.04 0.97 0.07 2yrdA19 VAL 76 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.79 2yrdA19 ASP 77 H 0.13 0.59 0.21 -0.55 8.40 8.78 2yrdA19 ASP 77 HA 0.05 0.13 0.64 -0.75 4.63 4.69 2yrdA19 ASP 77 HB2 0.05 0.02 -0.11 -0.04 2.71 2.63 2yrdA19 ASP 77 HB3 0.02 -0.09 0.06 -0.04 2.70 2.65 2yrdA19 TYR 78 H 0.01 0.41 -0.53 -0.55 8.29 7.63 2yrdA19 TYR 78 HA -0.19 0.07 0.24 -0.75 4.56 3.93 2yrdA19 TYR 78 HB2 -0.01 -0.01 0.08 -0.04 3.06 3.08 2yrdA19 TYR 78 HB3 -0.05 0.04 -0.04 -0.04 2.98 2.89 2yrdA19 TYR 78 HD2 -0.03 0.02 0.04 -0.04 7.15 7.13 2yrdA19 TYR 78 HE2 0.05 0.02 0.00 -0.04 6.85 6.89 2yrdA19 ARG 79 H 0.07 0.01 -0.54 -0.55 8.46 7.45 2yrdA19 ARG 79 HA 0.01 0.07 0.39 -0.75 4.34 4.06 2yrdA19 ARG 79 HB2 0.02 -0.07 0.08 -0.04 1.90 1.88 2yrdA19 ARG 79 HB3 0.00 0.04 -0.02 -0.04 1.80 1.79 2yrdA19 ARG 79 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 2yrdA19 ARG 79 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 2yrdA19 ARG 79 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 2yrdA19 ARG 79 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 2yrdA19 ALA 80 H -0.02 0.11 -0.02 -0.55 8.40 7.92 2yrdA19 ALA 80 HA -0.04 0.17 0.65 -0.75 4.34 4.36 2yrdA19 ALA 80 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 2yrdA19 LYS 81 H -0.16 0.46 -0.90 -0.55 8.42 7.26 2yrdA19 LYS 81 HA -0.78 0.03 0.21 -0.75 4.32 3.02 2yrdA19 LYS 81 HB2 -0.15 -0.01 -0.26 -0.04 1.87 1.40 2yrdA19 LYS 81 HB3 -0.30 -0.08 0.23 -0.04 1.79 1.61 2yrdA19 LYS 81 HG2 -0.45 -0.02 0.07 -0.04 1.46 1.02 2yrdA19 LYS 81 HG3 -0.19 0.12 0.06 -0.04 1.46 1.41 2yrdA19 LYS 81 HD2 -0.06 -0.02 -0.00 -0.04 1.69 1.56 2yrdA19 LYS 81 HD3 -0.08 -0.01 0.02 -0.04 1.68 1.58 2yrdA19 LYS 81 HE2 -0.05 0.02 0.03 -0.04 2.99 2.95 2yrdA19 LYS 81 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 2yrdA19 LEU 82 H -0.11 0.20 -0.74 -0.55 8.37 7.17 2yrdA19 LEU 82 HA 0.33 0.27 0.98 -0.75 4.35 5.17 2yrdA19 LEU 82 HB2 0.02 -0.06 -0.04 -0.04 1.64 1.52 2yrdA19 LEU 82 HB3 0.04 -0.13 -0.01 -0.04 1.64 1.50 2yrdA19 LEU 82 HG 0.03 0.27 -0.12 -0.04 1.64 1.78 2yrdA19 LEU 82 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 2yrdA19 LEU 82 HD23 0.03 0.01 -0.14 -0.04 0.89 0.75 2yrdA19 TRP 83 H 0.06 0.34 0.17 -0.55 7.97 7.99 2yrdA19 TRP 83 HA 0.03 0.11 0.79 -0.75 4.62 4.80 2yrdA19 TRP 83 HB2 -0.06 0.05 -0.12 -0.04 3.23 3.06 2yrdA19 TRP 83 HB3 0.13 0.04 -0.30 -0.04 3.23 3.05 2yrdA19 TRP 83 HD1 0.02 0.03 -0.22 -0.04 7.22 7.02 2yrdA19 TRP 83 HE1 -0.13 0.09 -0.34 -0.04 10.20 9.78 2yrdA19 TRP 83 HE3 -0.08 0.07 -0.41 -0.04 7.59 7.13 2yrdA19 TRP 83 HZ2 -0.07 0.06 -0.16 -0.04 7.44 7.23 2yrdA19 TRP 83 HZ3 -0.06 -0.07 -0.10 -0.04 7.13 6.86 2yrdA19 TRP 83 HH2 -0.04 -0.09 -0.15 -0.04 7.19 6.87 2yrdA19 ALA 84 H 0.07 0.59 0.22 -0.55 8.40 8.74 2yrdA19 ALA 84 HA -0.31 0.12 0.69 -0.75 4.34 4.08 2yrdA19 ALA 84 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.37 2yrdA19 CYS 85 H -0.29 0.27 0.11 -0.55 8.50 8.04 2yrdA19 CYS 85 HA 0.04 0.14 0.47 -0.75 4.58 4.48 2yrdA19 CYS 85 HB2 -0.22 0.23 0.21 -0.04 2.97 3.16 2yrdA19 CYS 85 HB3 -0.12 -0.34 0.09 -0.04 2.97 2.57 2yrdA19 ASN 86 H -0.24 0.13 0.20 -0.55 8.53 8.07 2yrdA19 ASN 86 HA -0.62 0.25 0.67 -0.75 4.76 4.30 2yrdA19 ASN 86 HB2 -0.42 0.10 0.03 -0.04 2.88 2.54 2yrdA19 ASN 86 HB3 -0.32 -0.01 -0.08 -0.04 2.79 2.34 2yrdA19 ASN 86 HD21 -1.62 0.07 -0.01 -0.04 7.03 5.43 2yrdA19 ASN 86 HD22 -0.45 -0.10 0.12 -0.04 7.74 7.28 2yrdA19 PHE 87 H -0.30 -0.12 -0.00 -0.55 8.34 7.35 2yrdA19 PHE 87 HA -0.19 0.30 0.77 -0.75 4.62 4.75 2yrdA19 PHE 87 HB2 -0.07 -0.21 0.20 -0.04 3.15 3.04 2yrdA19 PHE 87 HB3 -0.05 0.12 0.02 -0.04 3.06 3.10 2yrdA19 PHE 87 HD2 -0.04 0.01 0.01 -0.04 7.28 7.23 2yrdA19 PHE 87 HE2 -0.02 0.04 -0.03 -0.04 7.38 7.34 2yrdA19 PHE 87 HZ -0.02 0.03 -0.03 -0.04 7.32 7.26 2yrdA19 CYS 88 H 0.12 0.03 0.09 -0.55 8.50 8.19 2yrdA19 CYS 88 HA 0.07 0.18 0.37 -0.75 4.58 4.44 2yrdA19 CYS 88 HB2 0.03 0.06 0.06 -0.04 2.97 3.08 2yrdA19 CYS 88 HB3 0.05 -0.01 0.11 -0.04 2.97 3.08 2yrdA19 TYR 89 H -0.15 -0.18 -0.62 -0.55 8.29 6.79 2yrdA19 TYR 89 HA -0.06 0.33 0.16 -0.75 4.56 4.23 2yrdA19 TYR 89 HB2 -0.01 0.19 -0.41 -0.04 3.06 2.79 2yrdA19 TYR 89 HB3 -0.04 -0.05 0.20 -0.04 2.98 3.05 2yrdA19 TYR 89 HD2 -0.02 0.00 -0.09 -0.04 7.15 7.00 2yrdA19 TYR 89 HE2 -0.02 -0.05 0.01 -0.04 6.85 6.75 2yrdA19 GLN 90 H -0.09 -0.07 -0.05 -0.55 8.47 7.71 2yrdA19 GLN 90 HA -0.06 0.25 0.97 -0.75 4.36 4.76 2yrdA19 GLN 90 HB2 -0.04 0.10 -0.13 -0.04 2.15 2.03 2yrdA19 GLN 90 HB3 -0.12 -0.16 0.06 -0.04 2.02 1.75 2yrdA19 GLN 90 HG2 -0.08 -0.13 -0.03 -0.04 2.40 2.12 2yrdA19 GLN 90 HG3 -0.14 0.25 -0.19 -0.04 2.39 2.27 2yrdA19 GLN 90 HE21 -0.06 -0.14 0.19 -0.04 6.97 6.92 2yrdA19 GLN 90 HE22 -0.03 0.01 0.07 -0.04 7.69 7.70 2yrdA19 ARG 91 H -0.12 0.18 0.14 -0.55 8.46 8.11 2yrdA19 ARG 91 HA -0.34 0.10 0.52 -0.75 4.34 3.87 2yrdA19 ARG 91 HB2 -0.10 0.00 0.12 -0.04 1.90 1.89 2yrdA19 ARG 91 HB3 -0.12 0.05 -0.05 -0.04 1.80 1.63 2yrdA19 ARG 91 HG2 -0.10 -0.02 -0.07 -0.04 1.67 1.44 2yrdA19 ARG 91 HG3 -0.08 0.00 -0.01 -0.04 1.67 1.55 2yrdA19 ARG 91 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.11 2yrdA19 ARG 91 HD3 -0.04 0.00 -0.04 -0.04 3.22 3.11 2yrdA19 ASN 92 H -0.62 0.34 0.27 -0.55 8.53 7.97 2yrdA19 ASN 92 HA -0.15 0.11 0.82 -0.75 4.76 4.78 2yrdA19 ASN 92 HB2 -0.67 0.06 0.00 -0.04 2.88 2.23 2yrdA19 ASN 92 HB3 -0.03 0.04 0.07 -0.04 2.79 2.83 2yrdA19 ASN 92 HD21 -2.42 0.11 0.04 -0.04 7.03 4.72 2yrdA19 ASN 92 HD22 -0.72 -0.12 0.02 -0.04 7.74 6.88 2yrdA19 GLN 93 H 0.06 0.09 0.14 -0.55 8.47 8.22 2yrdA19 GLN 93 HA 0.23 0.16 0.74 -0.75 4.36 4.74 2yrdA19 GLN 93 HB2 0.11 -0.02 0.08 -0.04 2.15 2.28 2yrdA19 GLN 93 HB3 0.13 0.11 0.09 -0.04 2.02 2.31 2yrdA19 GLN 93 HG2 0.05 -0.00 -0.05 -0.04 2.40 2.35 2yrdA19 GLN 93 HG3 0.04 -0.06 0.03 -0.04 2.39 2.36 2yrdA19 GLN 93 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 2yrdA19 GLN 93 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 2yrdA19 PHE 94 H 0.51 0.36 0.26 -0.55 8.34 8.92 2yrdA19 PHE 94 HA 0.11 0.01 0.35 -0.75 4.62 4.33 2yrdA19 PHE 94 HB2 -0.00 0.02 0.16 -0.04 3.15 3.29 2yrdA19 PHE 94 HB3 -0.08 0.07 0.01 -0.04 3.06 3.03 2yrdA19 PHE 94 HD2 -0.06 0.03 -0.04 -0.04 7.28 7.16 2yrdA19 PHE 94 HE2 -0.04 -0.04 -0.46 -0.04 7.38 6.80 2yrdA19 PHE 94 HZ -0.44 -0.07 -0.20 -0.04 7.32 6.57 2yrdA19 PRO 95 HA 0.11 0.10 0.38 -0.51 4.44 4.52 2yrdA19 PRO 95 HB2 0.09 -0.05 -0.13 -0.04 2.28 2.15 2yrdA19 PRO 95 HB3 0.04 0.03 0.05 -0.04 2.02 2.11 2yrdA19 PRO 95 HG2 0.12 -0.02 -0.14 -0.04 2.03 1.95 2yrdA19 PRO 95 HG3 -0.05 0.03 -0.02 -0.04 2.03 1.95 2yrdA19 PRO 95 HD2 -0.13 0.07 0.14 -0.04 3.68 3.72 2yrdA19 PRO 95 HD3 -0.14 0.14 0.12 -0.04 3.65 3.73 2yrdA19 PRO 96 HA 0.12 0.13 0.44 -0.51 4.44 4.62 2yrdA19 PRO 96 HB2 0.05 0.03 -0.00 -0.04 2.28 2.32 2yrdA19 PRO 96 HB3 0.07 0.04 0.10 -0.04 2.02 2.19 2yrdA19 PRO 96 HG2 0.05 -0.06 0.14 -0.04 2.03 2.12 2yrdA19 PRO 96 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 2yrdA19 PRO 96 HD2 0.07 0.10 0.18 -0.04 3.68 3.99 2yrdA19 PRO 96 HD3 0.08 0.17 0.17 -0.04 3.65 4.03 2yrdA19 SER 97 H 0.07 0.15 -0.06 -0.55 8.46 8.08 2yrdA19 SER 97 HA -0.03 0.21 0.91 -0.75 4.49 4.83 2yrdA19 SER 97 HB2 0.00 0.01 0.01 -0.04 3.95 3.94 2yrdA19 SER 97 HB3 0.01 0.01 0.22 -0.04 3.93 4.13 2yrdA19 TYR 98 H -0.10 0.32 -0.14 -0.55 8.29 7.82 2yrdA19 TYR 98 HA -0.01 0.17 0.69 -0.75 4.56 4.67 2yrdA19 TYR 98 HB2 0.02 -0.02 0.14 -0.04 3.06 3.16 2yrdA19 TYR 98 HB3 0.05 0.05 -0.06 -0.04 2.98 2.97 2yrdA19 TYR 98 HD2 0.09 0.09 -0.02 -0.04 7.15 7.26 2yrdA19 TYR 98 HE2 0.07 0.04 -0.00 -0.04 6.85 6.93 2yrdA19 ALA 99 H -0.09 0.18 -0.58 -0.55 8.40 7.36 2yrdA19 ALA 99 HA -0.11 0.21 0.75 -0.75 4.34 4.44 2yrdA19 ALA 99 HB3 -0.12 0.01 0.01 -0.04 1.41 1.28 2yrdA19 GLY 100 H -0.01 0.31 0.05 -0.55 8.43 8.24 2yrdA19 GLY 100 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 2yrdA19 GLY 100 HA3 -0.01 0.09 0.85 -0.51 4.01 4.43 2yrdA19 ILE 101 H 0.02 0.15 -0.59 -0.55 8.25 7.28 2yrdA19 ILE 101 HA -0.01 -0.02 0.21 -0.75 4.18 3.61 2yrdA19 ILE 101 HB 0.05 0.14 0.04 -0.04 1.89 2.09 2yrdA19 ILE 101 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.38 2yrdA19 ILE 101 HG13 -0.02 0.09 -0.12 -0.04 1.21 1.13 2yrdA19 ILE 101 HG23 -0.05 -0.07 -0.10 -0.04 0.93 0.67 2yrdA19 ILE 101 HD13 0.05 0.07 -0.20 -0.04 0.88 0.76 2yrdA19 SER 102 H -0.01 0.10 0.15 -0.55 8.46 8.16 2yrdA19 SER 102 HA 0.01 0.11 0.26 -0.75 4.49 4.11 2yrdA19 SER 102 HB2 -0.01 -0.10 0.10 -0.04 3.95 3.90 2yrdA19 SER 102 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.89 2yrdA19 GLU 103 H -0.02 0.02 -0.19 -0.55 8.60 7.87 2yrdA19 GLU 103 HA 0.01 0.02 0.27 -0.75 4.29 3.83 2yrdA19 GLU 103 HB2 -0.06 -0.07 -0.02 -0.04 2.09 1.89 2yrdA19 GLU 103 HB3 -0.04 0.04 -0.14 -0.04 1.99 1.80 2yrdA19 GLU 103 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.22 2yrdA19 GLU 103 HG3 -0.09 0.06 -0.13 -0.04 2.34 2.13 2yrdA19 LEU 104 H 0.03 0.02 -0.52 -0.55 8.37 7.36 2yrdA19 LEU 104 HA 0.15 0.02 0.64 -0.75 4.35 4.40 2yrdA19 LEU 104 HB2 0.13 -0.03 0.12 -0.04 1.64 1.81 2yrdA19 LEU 104 HB3 0.24 0.09 0.08 -0.04 1.64 2.01 2yrdA19 LEU 104 HG 0.04 -0.09 -0.11 -0.04 1.64 1.44 2yrdA19 LEU 104 HD13 -0.02 0.00 0.00 -0.04 0.93 0.87 2yrdA19 LEU 104 HD23 0.30 0.00 -0.01 -0.04 0.89 1.14 2yrdA19 ASN 105 H 0.06 0.17 0.16 -0.55 8.53 8.38 2yrdA19 ASN 105 HA 0.03 0.04 0.30 -0.75 4.76 4.38 2yrdA19 ASN 105 HB2 0.02 0.03 0.11 -0.04 2.88 3.00 2yrdA19 ASN 105 HB3 0.01 -0.04 0.10 -0.04 2.79 2.82 2yrdA19 ASN 105 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 2yrdA19 ASN 105 HD22 0.01 -0.02 -0.14 -0.04 7.74 7.55 2yrdA19 GLN 106 H 0.03 0.08 0.04 -0.55 8.47 8.08 2yrdA19 GLN 106 HA 0.05 0.23 0.87 -0.75 4.36 4.76 2yrdA19 GLN 106 HB2 0.04 0.13 -0.07 -0.04 2.15 2.21 2yrdA19 GLN 106 HB3 0.01 -0.08 0.15 -0.04 2.02 2.06 2yrdA19 GLN 106 HG2 -0.00 -0.03 -0.16 -0.04 2.40 2.16 2yrdA19 GLN 106 HG3 0.00 0.08 -0.00 -0.04 2.39 2.42 2yrdA19 GLN 106 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.81 2yrdA19 GLN 106 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 2yrdA19 PRO 107 HA 0.00 -0.00 0.45 -0.51 4.44 4.38 2yrdA19 PRO 107 HB2 0.00 0.08 -0.04 -0.04 2.28 2.28 2yrdA19 PRO 107 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 2yrdA19 PRO 107 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2yrdA19 PRO 107 HG3 0.00 0.03 0.02 -0.04 2.03 2.05 2yrdA19 PRO 107 HD2 0.03 0.17 0.13 -0.04 3.68 3.97 2yrdA19 PRO 107 HD3 0.02 0.10 -0.18 -0.04 3.65 3.55 2yrdA19 ALA 108 H 0.00 0.09 0.11 -0.55 8.40 8.05 2yrdA19 ALA 108 HA -0.00 0.12 0.16 -0.75 4.34 3.86 2yrdA19 ALA 108 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47